possible FAILURE:  check mdout.tip5p.dif
/amber10/test/tip5p
180,181d179
<  EKCMT  =         0.2952  VIRIAL  =         9.6699  VOLUME     =         0.0001
<                                                     Density    =         0.
---------------------------------------
possible FAILURE:  check mdout.dinucAU_plpt.dif
/amber10/test/plane_plane_restraint
97,98c97,98
< R1 =   0. R2 =   5.000 R3 =   5.000 R4 = 505.000 RK2 =   3.000 RK3 =    3.000
<  Rcurr:    6.532  Rcurr-(R2+R3)/2:    1.532  MIN(Rcurr-R2,Rcurr-R3):    1.532
---
> R1 =   0. R2 =     NaN R3 =     NaN R4 = 500.000 RK2 =   3.000 RK3 =    3.000
>  Rcurr:    6.532  Rcurr-(R2+R3)/2:      NaN  MIN(Rcurr-R2,Rcurr-R3):      NaN
105,106c105,106
<  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =   204.28  PRESS =     0.
<  Etot   =        43.5973  EKtot   =        30.8510  EPtot      =        12.7463
---
>  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =131216.66  PRESS =     0.
>  Etot   =            NaN  EKtot   =     19817.2020  EPtot      =            NaN
109,110c109
<  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =        80.9865
<  EAMBER (non-restraint)  =       -68.2403
---
>  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =            NaN
112c111
<  NMR restraints: Bond =    7.042   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
115,170c114,190
<  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =   145.31  PRESS =     0.
<  Etot   =        43.7541  EKtot   =        21.9459  EPtot      =        21.8082
<  BOND   =         5.2036  ANGLE   =        51.9126  DIHED      =        38.0183
<  1-4 NB =        18.6504  1-4 EEL =       -10.3119  VDWAALS    =        -1.2598
<  EELEC  =       -96.1914  EGB     =       -65.2232  RESTRAINT  =        81.0097
<  EAMBER (non-restraint)  =       -59.2015
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.965   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =   125.08  PRESS =     0.
<  Etot   =        43.7890  EKtot   =        18.8898  EPtot      =        24.8992
<  BOND   =         4.7841  ANGLE   =        55.2310  DIHED      =        38.1285
<  1-4 NB =        18.7433  1-4 EEL =       -10.6744  VDWAALS    =        -0.8038
<  EELEC  =       -96.1650  EGB     =       -65.3359  RESTRAINT  =        80.9913
<  EAMBER (non-restraint)  =       -56.0921
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.948   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =   147.24  PRESS =     0.
<  Etot   =        43.7020  EKtot   =        22.2375  EPtot      =        21.4646
<  BOND   =         4.7012  ANGLE   =        52.6400  DIHED      =        38.1859
<  1-4 NB =        18.4086  1-4 EEL =       -10.9787  VDWAALS    =        -0.8702
<  EELEC  =       -96.0719  EGB     =       -65.4816  RESTRAINT  =        80.9312
<  EAMBER (non-restraint)  =       -59.4666
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.040   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.891   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =   202.84  PRESS =     0.
<  Etot   =        43.5154  EKtot   =        30.6340  EPtot      =        12.8814
<  BOND   =         5.3680  ANGLE   =        45.0526  DIHED      =        38.2049
<  1-4 NB =        17.7238  1-4 EEL =       -11.2561  VDWAALS    =        -1.4982
<  EELEC  =       -95.8846  EGB     =       -65.6590  RESTRAINT  =        80.8300
<  EAMBER (non-restraint)  =       -67.9486
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.033   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.797   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =   273.13  PRESS =     0.
<  Etot   =        43.2812  EKtot   =        41.2493  EPtot      =         2.0319
<  BOND   =         7.0577  ANGLE   =        34.7549  DIHED      =        38.2175
<  1-4 NB =        16.8759  1-4 EEL =       -11.5462  VDWAALS    =        -2.5837
<  EELEC  =       -95.5742  EGB     =       -65.8590  RESTRAINT  =        80.6890
<  EAMBER (non-restraint)  =       -78.6570
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.022   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.667   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =   335.66  PRESS =     0.
<  Etot   =        43.0838  EKtot   =        50.6929  EPtot      =        -7.6091
<  BOND   =         9.7721  ANGLE   =        24.7283  DIHED      =        38.2622
<  1-4 NB =        16.0437  1-4 EEL =       -11.8888  VDWAALS    =        -3.8522
<  EELEC  =       -95.1227  EGB     =       -66.0617  RESTRAINT  =        80.5099
<  EAMBER (non-restraint)  =       -88.1191
---
>  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =525005.10  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79289.7180  EPtot      =            NaN
>  BOND   =       771.8704  ANGLE   =       308.3351  DIHED      =       154.2798
>  1-4 NB =        55.3938  1-4 EEL =         8.3476  VDWAALS    =        -1.3825
>  EELEC  =       -98.0179  EGB     =       -75.9095  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.962   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =527347.03  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79643.4122  EPtot      =            NaN
>  BOND   =      3223.0045  ANGLE   =       903.0135  DIHED      =       227.8859
>  1-4 NB =      1334.9783  1-4 EEL =        26.7629  VDWAALS    =         0.1650
>  EELEC  =       -99.9261  EGB     =      -107.7451  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.876   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =537072.46  PRESS =     0.
>  Etot   =            NaN  EKtot   =     81112.2106  EPtot      =            NaN
>  BOND   =      8340.8615  ANGLE   =      1487.1373  DIHED      =       237.4591
>  1-4 NB =       414.2747  1-4 EEL =        46.6990  VDWAALS    =         7.0586
>  EELEC  =      -106.1940  EGB     =      -147.2637  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.721   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =551664.00  PRESS =     0.
>  Etot   =            NaN  EKtot   =     83315.9207  EPtot      =            NaN
>  BOND   =     16481.2067  ANGLE   =      1953.4580  DIHED      =       233.7054
>  1-4 NB =       172.2570  1-4 EEL =        61.1529  VDWAALS    =        10.5932
>  EELEC  =      -111.6992  EGB     =      -187.7074  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.633   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =576134.87  PRESS =     0.
>  Etot   =            NaN  EKtot   =     87011.6721  EPtot      =            NaN
>  BOND   =     26747.6250  ANGLE   =      2220.6666  DIHED      =       235.3600
>  1-4 NB =        86.2745  1-4 EEL =        70.5646  VDWAALS    =         7.1951
>  EELEC  =      -116.5079  EGB     =      -226.7399  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.582   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =621120.15  PRESS =     0.
>  Etot   =            NaN  EKtot   =     93805.6438  EPtot      =            NaN
>  BOND   =     37616.8204  ANGLE   =      2383.4060  DIHED      =       241.1876
>  1-4 NB =        88.2846  1-4 EEL =        80.2764  VDWAALS    =         2.2825
>  EELEC  =      -120.2662  EGB     =      -258.1236  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.561   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =687485.26  PRESS =     0.
>  Etot   =            NaN  EKtot   =    103828.5396  EPtot      =            NaN
>  BOND   =     47543.5379  ANGLE   =      2534.3473  DIHED      =       251.0303
>  1-4 NB =       103.3132  1-4 EEL =        90.9386  VDWAALS    =        -0.2497
>  EELEC  =      -122.1610  EGB     =      -282.2077  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.543   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =763558.25  PRESS =     0.
>  Etot   =            NaN  EKtot   =    115317.5813  EPtot      =            NaN
>  BOND   =     55699.0665  ANGLE   =      2714.5727  DIHED      =       249.0132
>  1-4 NB =       126.3614  1-4 EEL =       102.5500  VDWAALS    =         0.5377
>  EELEC  =      -122.4163  EGB     =      -300.6201  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.522   PlanPlane =     0.
> ===============================================================================
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =823061.50  PRESS =     0.
>  Etot   =            NaN  EKtot   =    124304.1532  EPtot      =            NaN
>  BOND   =     62107.9780  ANGLE   =      2799.5058  DIHED      =       222.7326
>  1-4 NB =       857.7898  1-4 EEL =       111.6344  VDWAALS    =         0.8251
>  EELEC  =      -121.7254  EGB     =      -314.0232  RESTRAINT  =            NaN
172c192
<  NMR restraints: Bond =    7.008   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
175,204d194
<  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =   372.16  PRESS =     0.
<  Etot   =        42.9998  EKtot   =        56.2057  EPtot      =       -13.2059
<  BOND   =        13.1670  ANGLE   =        17.7177  DIHED      =        38.3665
<  1-4 NB =        15.3285  1-4 EEL =       -12.3163  VDWAALS    =        -4.9904
<  EELEC  =       -94.5330  EGB     =       -66.2413  RESTRAINT  =        80.2955
<  EAMBER (non-restraint)  =       -93.5013
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.992   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.303   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =   374.81  PRESS =     0.
<  Etot   =        43.0478  EKtot   =        56.6065  EPtot      =       -13.5587
<  BOND   =        16.5870  ANGLE   =        15.3878  DIHED      =        38.5336
<  1-4 NB =        14.7565  1-4 EEL =       -12.8484  VDWAALS    =        -5.8221
<  EELEC  =       -93.8299  EGB     =       -66.3716  RESTRAINT  =        80.0484
<  EAMBER (non-restraint)  =       -93.6071
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.974   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.074   PlanPlane =     0.
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   347.75  PRESS =     0.
<  Etot   =        43.1928  EKtot   =        52.5194  EPtot      =        -9.3266
<  BOND   =        19.2374  ANGLE   =        17.9216  DIHED      =        38.7446
<  1-4 NB =        14.3112  1-4 EEL =       -13.4915  VDWAALS    =        -6.3438
<  EELEC  =       -93.0533  EGB     =       -66.4249  RESTRAINT  =        79.7720
<  EAMBER (non-restraint)  =       -89.0987
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =    72.818   PlanPlane =     0.
< ===============================================================================
206,211c196,200
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   252.82  PRESS =     0.
<  Etot   =        43.3963  EKtot   =        38.1832  EPtot      =         5.2131
<  BOND   =         9.1428  ANGLE   =        35.8784  DIHED      =        38.2526
<  1-4 NB =        16.9068  1-4 EEL =       -11.5188  VDWAALS    =        -3.0153
<  EELEC  =       -95.2595  EGB     =       -65.7802  RESTRAINT  =        80.6064
<  EAMBER (non-restraint)  =       -75.3932
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =574366.53  PRESS =     0.
>  Etot   =            NaN  EKtot   =     86744.6053  EPtot      =            NaN
>  BOND   =     25853.7521  ANGLE   =      1734.7880  DIHED      =       209.0518
>  1-4 NB =       325.7153  1-4 EEL =        58.9051  VDWAALS    =         2.4896
>  EELEC  =      -111.5082  EGB     =      -196.5484  RESTRAINT  =            NaN
213,214c202,203
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =    72.818   PlanPlane =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.502   PlanPlane =     0.
217,222c206,210
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =    94.49  PRESS =     0.
<  Etot   =         0.2935  EKtot   =        14.2708  EPtot      =        14.5608
<  BOND   =         5.0956  ANGLE   =        15.0053  DIHED      =         0.2373
<  1-4 NB =         1.6023  1-4 EEL =         1.0800  VDWAALS    =         1.9851
<  EELEC  =         1.0546  EGB     =         0.4560  RESTRAINT  =         0.4161
<  EAMBER (non-restraint)  =        14.1448
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =177640.93  PRESS =     0.
>  Etot   =         0.  EKtot   =     26828.5004  EPtot      =         0.
>  BOND   =     22402.3532  ANGLE   =       953.2110  DIHED      =        62.7263
>  1-4 NB =       412.7518  1-4 EEL =        38.4422  VDWAALS    =         4.0564
>  EELEC  =        10.0910  EGB     =        88.8177  RESTRAINT  =         0.
231,234c219,220
<   N9   RAN    1 -- *C2   RUN    2:   90.909  180.000   89.091   72.535 p
<  *N3   RAN    1 -- *C2   RUN    2:    6.520    5.000    1.520    6.935 d    0: 0
<                                        Total distance penalty:      6.935
<                                        Total planpoint angle penalty:     72.535
---
>   N9   RAN    1 -- *C2   RUN    2:   90.328  180.000   89.672   73.483 p
>                                        Total planpoint angle penalty:     73.483
---------------------------------------
possible FAILURE:  check dinuc_plpt_vs_t.dif
/amber10/test/plane_plane_restraint
2,10c2,10
<        1    90.035     6.532
<        2    90.045     6.532
<        3    90.079     6.532
<        4    90.137     6.531
<        5    90.216     6.530
<        6    90.317     6.528
<        7    90.438     6.527
<        8    90.578     6.525
<        9    90.735     6.523
---
>        1    90.036     6.529
>        2    90.089     6.529
>        3    90.183     6.527
>        4    90.237     6.525
>        5    90.268     6.522
>        6    90.281     6.521
>        7    90.292     6.519
>        8    90.304     6.518
>        9    90.317     6.517
---------------------------------------
possible FAILURE:  check mdout.dinucAU_pln.dif
/amber10/test/plane_plane_restraint
95,96c95,96
< R1 =   0. R2 =   5.000 R3 =   5.000 R4 = 505.000 RK2 =   3.000 RK3 =    3.000
<  Rcurr:    6.532  Rcurr-(R2+R3)/2:    1.532  MIN(Rcurr-R2,Rcurr-R3):    1.532
---
> R1 =   0. R2 =     NaN R3 =     NaN R4 = 500.000 RK2 =   3.000 RK3 =    3.000
>  Rcurr:    6.532  Rcurr-(R2+R3)/2:      NaN  MIN(Rcurr-R2,Rcurr-R3):      NaN
103,104c103,104
<  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =   204.89  PRESS =     0.
<  Etot   =       -28.4010  EKtot   =        30.9442  EPtot      =       -59.3452
---
>  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =131216.66  PRESS =     0.
>  Etot   =            NaN  EKtot   =     19817.2020  EPtot      =            NaN
107,108c107
<  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =         8.8951
<  EAMBER (non-restraint)  =       -68.2403
---
>  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =            NaN
110c109
<  NMR restraints: Bond =    7.042   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
113,198c112,188
<  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =   147.42  PRESS =     0.
<  Etot   =       -28.0290  EKtot   =        22.2643  EPtot      =       -50.2933
<  BOND   =         5.2230  ANGLE   =        51.9127  DIHED      =        38.0225
<  1-4 NB =        18.6245  1-4 EEL =       -10.3136  VDWAALS    =        -1.2456
<  EELEC  =       -96.1951  EGB     =       -65.2227  RESTRAINT  =         8.9011
<  EAMBER (non-restraint)  =       -59.1944
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.857
< ===============================================================================
<  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =   128.99  PRESS =     0.
<  Etot   =       -27.6899  EKtot   =        19.4807  EPtot      =       -47.1707
<  BOND   =         4.8375  ANGLE   =        55.2340  DIHED      =        38.1410
<  1-4 NB =        18.6687  1-4 EEL =       -10.6781  VDWAALS    =        -0.7615
<  EELEC  =       -96.1764  EGB     =       -65.3351  RESTRAINT  =         8.8992
<  EAMBER (non-restraint)  =       -56.0699
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.856
< ===============================================================================
<  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =   153.16  PRESS =     0.
<  Etot   =       -27.3904  EKtot   =        23.1309  EPtot      =       -50.5214
<  BOND   =         4.8077  ANGLE   =        52.6542  DIHED      =        38.2097
<  1-4 NB =        18.2648  1-4 EEL =       -10.9827  VDWAALS    =        -0.7870
<  EELEC  =       -96.0960  EGB     =       -65.4813  RESTRAINT  =         8.8892
<  EAMBER (non-restraint)  =       -59.4106
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.040   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.850
< ===============================================================================
<  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =   210.73  PRESS =     0.
<  Etot   =       -27.1193  EKtot   =        31.8264  EPtot      =       -58.9457
<  BOND   =         5.5613  ANGLE   =        45.0953  DIHED      =        38.2402
<  1-4 NB =        17.4933  1-4 EEL =       -11.2563  VDWAALS    =        -1.3626
<  EELEC  =       -95.9271  EGB     =       -65.6612  RESTRAINT  =         8.8714
<  EAMBER (non-restraint)  =       -67.8171
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.032   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.839
< ===============================================================================
<  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =   282.66  PRESS =     0.
<  Etot   =       -26.8387  EKtot   =        42.6898  EPtot      =       -69.5285
<  BOND   =         7.3942  ANGLE   =        34.8565  DIHED      =        38.2609
<  1-4 NB =        16.5438  1-4 EEL =       -11.5359  VDWAALS    =        -2.3857
<  EELEC  =       -95.6415  EGB     =       -65.8670  RESTRAINT  =         8.8461
<  EAMBER (non-restraint)  =       -78.3746
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.022   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.824
< ===============================================================================
<  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =   346.15  PRESS =     0.
<  Etot   =       -26.4812  EKtot   =        52.2779  EPtot      =       -78.7592
<  BOND   =        10.3322  ANGLE   =        24.9345  DIHED      =        38.3059
<  1-4 NB =        15.5979  1-4 EEL =       -11.8595  VDWAALS    =        -3.5835
<  EELEC  =       -95.2212  EGB     =       -66.0798  RESTRAINT  =         8.8143
<  EAMBER (non-restraint)  =       -87.5734
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.008   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.806
< ===============================================================================
<  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =   382.62  PRESS =     0.
<  Etot   =       -25.9891  EKtot   =        57.7859  EPtot      =       -83.7750
<  BOND   =        14.0473  ANGLE   =        18.0866  DIHED      =        38.3986
<  1-4 NB =        14.7612  1-4 EEL =       -12.2582  VDWAALS    =        -4.6438
<  EELEC  =       -94.6688  EGB     =       -66.2747  RESTRAINT  =         8.7768
<  EAMBER (non-restraint)  =       -92.5518
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.992   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.785
< ===============================================================================
<  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =   384.09  PRESS =     0.
<  Etot   =       -25.3642  EKtot   =        58.0072  EPtot      =       -83.3714
<  BOND   =        17.8859  ANGLE   =        15.9822  DIHED      =        38.5389
<  1-4 NB =        14.0643  1-4 EEL =       -12.7512  VDWAALS    =        -5.3913
<  EELEC  =       -94.0090  EGB     =       -66.4261  RESTRAINT  =         8.7350
<  EAMBER (non-restraint)  =       -92.1064
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.974   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.761
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   354.71  PRESS =     0.
<  Etot   =       -24.6622  EKtot   =        53.5703  EPtot      =       -78.2325
<  BOND   =        21.0364  ANGLE   =        18.7966  DIHED      =        38.7058
<  1-4 NB =        13.4949  1-4 EEL =       -13.3454  VDWAALS    =        -5.8236
<  EELEC  =       -93.2813  EGB     =       -66.5060  RESTRAINT  =         8.6900
<  EAMBER (non-restraint)  =       -86.9226
---
>  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =525005.10  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79289.7180  EPtot      =            NaN
>  BOND   =       771.8704  ANGLE   =       308.3351  DIHED      =       154.2798
>  1-4 NB =        55.3938  1-4 EEL =         8.3476  VDWAALS    =        -1.3825
>  EELEC  =       -98.0179  EGB     =       -75.9095  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.848
> ===============================================================================
>  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =527347.03  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79643.4122  EPtot      =            NaN
>  BOND   =      3223.0045  ANGLE   =       903.0135  DIHED      =       227.8859
>  1-4 NB =      1334.9783  1-4 EEL =        26.7629  VDWAALS    =         0.1650
>  EELEC  =       -99.9261  EGB     =      -107.7451  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.858
> ===============================================================================
>  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =537072.46  PRESS =     0.
>  Etot   =            NaN  EKtot   =     81112.2106  EPtot      =            NaN
>  BOND   =      8340.8615  ANGLE   =      1487.1373  DIHED      =       237.4591
>  1-4 NB =       414.2747  1-4 EEL =        46.6990  VDWAALS    =         7.0586
>  EELEC  =      -106.1940  EGB     =      -147.2637  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.859
> ===============================================================================
>  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =551664.00  PRESS =     0.
>  Etot   =            NaN  EKtot   =     83315.9207  EPtot      =            NaN
>  BOND   =     16481.2067  ANGLE   =      1953.4580  DIHED      =       233.7054
>  1-4 NB =       172.2570  1-4 EEL =        61.1529  VDWAALS    =        10.5932
>  EELEC  =      -111.6992  EGB     =      -187.7074  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.808
> ===============================================================================
>  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =576134.87  PRESS =     0.
>  Etot   =            NaN  EKtot   =     87011.6721  EPtot      =            NaN
>  BOND   =     26747.6250  ANGLE   =      2220.6666  DIHED      =       235.3600
>  1-4 NB =        86.2745  1-4 EEL =        70.5646  VDWAALS    =         7.1951
>  EELEC  =      -116.5079  EGB     =      -226.7399  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.812
> ===============================================================================
>  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =621120.15  PRESS =     0.
>  Etot   =            NaN  EKtot   =     93805.6438  EPtot      =            NaN
>  BOND   =     37616.8204  ANGLE   =      2383.4060  DIHED      =       241.1876
>  1-4 NB =        88.2846  1-4 EEL =        80.2764  VDWAALS    =         2.2825
>  EELEC  =      -120.2662  EGB     =      -258.1236  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.812
> ===============================================================================
>  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =687485.26  PRESS =     0.
>  Etot   =            NaN  EKtot   =    103828.5396  EPtot      =            NaN
>  BOND   =     47543.5379  ANGLE   =      2534.3473  DIHED      =       251.0303
>  1-4 NB =       103.3132  1-4 EEL =        90.9386  VDWAALS    =        -0.2497
>  EELEC  =      -122.1610  EGB     =      -282.2077  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.801
> ===============================================================================
>  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =763558.25  PRESS =     0.
>  Etot   =            NaN  EKtot   =    115317.5813  EPtot      =            NaN
>  BOND   =     55699.0665  ANGLE   =      2714.5727  DIHED      =       249.0132
>  1-4 NB =       126.3614  1-4 EEL =       102.5500  VDWAALS    =         0.5377
>  EELEC  =      -122.4163  EGB     =      -300.6201  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.782
> ===============================================================================
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =823061.50  PRESS =     0.
>  Etot   =            NaN  EKtot   =    124304.1532  EPtot      =            NaN
>  BOND   =     62107.9780  ANGLE   =      2799.5058  DIHED      =       222.7326
>  1-4 NB =       857.7898  1-4 EEL =       111.6344  VDWAALS    =         0.8251
>  EELEC  =      -121.7254  EGB     =      -314.0232  RESTRAINT  =            NaN
200,201c190,191
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.736
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.763
204,209c194,198
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   259.54  PRESS =     0.
<  Etot   =       -26.7965  EKtot   =        39.1978  EPtot      =       -65.9943
<  BOND   =         9.6675  ANGLE   =        36.0990  DIHED      =        38.2688
<  1-4 NB =        16.5739  1-4 EEL =       -11.4856  VDWAALS    =        -2.8114
<  EELEC  =       -95.3385  EGB     =       -65.7998  RESTRAINT  =         8.8318
<  EAMBER (non-restraint)  =       -74.8261
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =574366.53  PRESS =     0.
>  Etot   =            NaN  EKtot   =     86744.6053  EPtot      =            NaN
>  BOND   =     25853.7521  ANGLE   =      1734.7880  DIHED      =       209.0518
>  1-4 NB =       325.7153  1-4 EEL =        58.9051  VDWAALS    =         2.4896
>  EELEC  =      -111.5082  EGB     =      -196.5484  RESTRAINT  =            NaN
211,212c200,201
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.736
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.763
215,220c204,208
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =    96.98  PRESS =     0.
<  Etot   =         1.1273  EKtot   =        14.6468  EPtot      =        13.7021
<  BOND   =         5.6754  ANGLE   =        14.7641  DIHED      =         0.2297
<  1-4 NB =         1.8720  1-4 EEL =         1.0356  VDWAALS    =         1.8215
<  EELEC  =         0.9797  EGB     =         0.4795  RESTRAINT  =         0.0716
<  EAMBER (non-restraint)  =        13.6306
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =177640.93  PRESS =     0.
>  Etot   =         0.  EKtot   =     26828.5004  EPtot      =         0.
>  BOND   =     22402.3532  ANGLE   =       953.2110  DIHED      =        62.7263
>  1-4 NB =       412.7518  1-4 EEL =        38.4422  VDWAALS    =         4.0564
>  EELEC  =        10.0910  EGB     =        88.8177  RESTRAINT  =         0.
229,232c217,218
<   N9   RAN    1 --  N1   RUN    2:  166.327  180.000   13.673    1.709 n
<  *N3   RAN    1 -- *C2   RUN    2:    6.520    5.000    1.520    6.935 d    0: 0
<                                        Total distance penalty:      6.935
<                                        Total planplane angle  penalty:      1.709
---
>   N9   RAN    1 --  N1   RUN    2:  166.171  180.000   13.829    1.748 n
>                                        Total planplane angle  penalty:      1.748
---------------------------------------
possible FAILURE:  check dinuc_pln_vs_t.dif
/amber10/test/plane_plane_restraint
2,10c2,10
<        1   165.746     6.532
<        2   165.751     6.532
<        3   165.774     6.532
<        4   165.815     6.531
<        5   165.871     6.530
<        6   165.942     6.528
<        7   166.025     6.527
<        8   166.118     6.525
<        9   166.219     6.523
---
>        1   165.779     6.529
>        2   165.741     6.529
>        3   165.739     6.527
>        4   165.934     6.525
>        5   165.917     6.522
>        6   165.919     6.521
>        7   165.962     6.519
>        8   166.035     6.518
>        9   166.112     6.517
---------------------------------------
possible FAILURE:  check first.pdb.dif
/amber10/test/ambpdb_first_protein
1963c1963
< HETATM 1961  X   BMH G   1      30.939  21.991  28.829  0.  0.    1 N
---
> HETATM 1961  X   BMH G   1      30.939  21.992  28.829  0.  0.    1 N
1966,1968c1966,1968
< HETATM 1964  X   BMH G   2      28.941  21.902  29.195  0.  0.    2 N
< HETATM 1965  X   BMH G   2      29.018  22.059  30.086  0.  0.    2 N
< HETATM 1966  X   BMH G   2      29.096  22.215  30.977  0.  0.    2 N
---
> HETATM 1964  X   BMH G   2      28.941  21.903  29.196  0.  0.    2 N
> HETATM 1965  X   BMH G   2      29.019  22.059  30.086  0.  0.    2 N
> HETATM 1966  X   BMH G   2      29.096  22.216  30.977  0.  0.    2 N
1970,1971c1970,1971
< HETATM 1968  X   BMH G   3      26.688  26.591  28.326  0.  0.    3 N
< HETATM 1969  X   BMH G   3      25.948  26.841  27.877  0.  0.    3 N
---
> HETATM 1968  X   BMH G   3      26.688  26.592  28.327  0.  0.    3 N
> HETATM 1969  X   BMH G   3      25.949  26.841  27.877  0.  0.    3 N
1973c1973
< HETATM 1971  X   BMH G   4      30.520  28.916  27.657  0.  0.    4 N
---
> HETATM 1971  X   BMH G   4      30.520  28.917  27.658  0.  0.    4 N
1976c1976
< HETATM 1974  X   BMH G   5      20.161  27.486  26.188  0.  0.    5 N
---
> HETATM 1974  X   BMH G   5      20.161  27.487  26.188  0.  0.    5 N
1978c1978
< HETATM 1976  X   BMH G   6      22.592  24.116  35.637  0.  0.    6 N
---
> HETATM 1976  X   BMH G   6      22.592  24.117  35.637  0.  0.    6 N
1984c1984
< HETATM 1982  X   BMH G   8      19.002  35.453  36.254  0.  0.    8 N
---
> HETATM 1982  X   BMH G   8      19.002  35.454  36.254  0.  0.    8 N
1986c1986
< HETATM 1984  X   BMH G   8      20.543  36.364  35.909  0.  0.    8 N
---
> HETATM 1984  X   BMH G   8      20.543  36.365  35.909  0.  0.    8 N
1988c1988
< HETATM 1986  X   BMH G   9      21.764  32.757  43.124  0.  0.    9 N
---
> HETATM 1986  X   BMH G   9      21.765  32.757  43.125  0.  0.    9 N
1992,1994c1992,1994
< HETATM 1990  X   BMH G  10      20.630  33.496  40.416  0.  0.   10 N
< HETATM 1991  X   BMH G  11      24.712  37.378  38.110  0.  0.   11 N
< HETATM 1992  X   BMH G  11      25.506  37.066  37.748  0.  0.   11 N
---
> HETATM 1990  X   BMH G  10      20.631  33.496  40.416  0.  0.   10 N
> HETATM 1991  X   BMH G  11      24.713  37.378  38.110  0.  0.   11 N
> HETATM 1992  X   BMH G  11      25.506  37.067  37.749  0.  0.   11 N
1996c1996
< HETATM 1994  X   BMH G  12      25.409  38.260  38.267  0.  0.   12 N
---
> HETATM 1994  X   BMH G  12      25.410  38.260  38.267  0.  0.   12 N
1998c1998
< HETATM 1996  X   BMH G  12      26.794  37.270  38.635  0.  0.   12 N
---
> HETATM 1996  X   BMH G  12      26.795  37.271  38.635  0.  0.   12 N
2001c2001
< HETATM 1999  X   BMH G  13      26.499  37.021  37.289  0.  0.   13 N
---
> HETATM 1999  X   BMH G  13      26.499  37.021  37.290  0.  0.   13 N
2003c2003
< HETATM 2001  X   BMH G  14      26.968  38.707  39.015  0.  0.   14 N
---
> HETATM 2001  X   BMH G  14      26.968  38.708  39.015  0.  0.   14 N
2006c2006
< HETATM 2004  X   BMH G  15      26.442  38.160  38.919  0.  0.   15 N
---
> HETATM 2004  X   BMH G  15      26.443  38.161  38.919  0.  0.   15 N
2013,2015c2013,2015
< HETATM 2011  X   BMH G  17      26.936  32.453  35.579  0.  0.   17 N
< HETATM 2012  X   BMH G  18      29.181  37.636  28.710  0.  0.   18 N
< HETATM 2013  X   BMH G  18      28.841  37.857  27.944  0.  0.   18 N
---
> HETATM 2011  X   BMH G  17      26.936  32.453  35.580  0.  0.   17 N
> HETATM 2012  X   BMH G  18      29.181  37.637  28.710  0.  0.   18 N
> HETATM 2013  X   BMH G  18      28.842  37.857  27.944  0.  0.   18 N
2019,2025c2019,2025
< HETATM 2017  X   BMH G  19      31.575  38.020  30.957  0.  0.   19 N
< HETATM 2018  X   BMH G  20      33.147  32.255  27.507  0.  0.   20 N
< HETATM 2019  X   BMH G  20      32.475  31.728  27.206  0.  0.   20 N
< HETATM 2020  X   BMH G  20      31.803  31.200  26.906  0.  0.   20 N
< HETATM 2021  X   BMH G  21      33.492  34.971  25.436  0.  0.   21 N
< HETATM 2022  X   BMH G  21      32.913  35.518  25.023  0.  0.   21 N
< HETATM 2023  X   BMH G  21      32.335  36.064  24.609  0.  0.   21 N
---
> HETATM 2017  X   BMH G  19      31.575  38.020  30.958  0.  0.   19 N
> HETATM 2018  X   BMH G  20      33.147  32.256  27.507  0.  0.   20 N
> HETATM 2019  X   BMH G  20      32.475  31.728  27.207  0.  0.   20 N
> HETATM 2020  X   BMH G  20      31.803  31.201  26.906  0.  0.   20 N
> HETATM 2021  X   BMH G  21      33.492  34.972  25.436  0.  0.   21 N
> HETATM 2022  X   BMH G  21      32.914  35.518  25.023  0.  0.   21 N
> HETATM 2023  X   BMH G  21      32.335  36.065  24.609  0.  0.   21 N
2029,2031c2029,2031
< HETATM 2027  X   BMH G  23      35.216  28.915  26.290  0.  0.   23 N
< HETATM 2028  X   BMH G  23      34.329  28.925  26.086  0.  0.   23 N
< HETATM 2029  X   BMH G  23      33.443  28.934  25.882  0.  0.   23 N
---
> HETATM 2027  X   BMH G  23      35.216  28.916  26.290  0.  0.   23 N
> HETATM 2028  X   BMH G  23      34.330  28.925  26.086  0.  0.   23 N
> HETATM 2029  X   BMH G  23      33.443  28.935  25.882  0.  0.   23 N
2033c2033
< HETATM 2031  X   BMH G  24      41.899  23.627  34.556  0.  0.   24 N
---
> HETATM 2031  X   BMH G  24      41.899  23.627  34.557  0.  0.   24 N
2035c2035
< HETATM 2033  X   BMH G  25      44.030  26.890  34.684  0.  0.   25 N
---
> HETATM 2033  X   BMH G  25      44.031  26.890  34.684  0.  0.   25 N
2039c2039
< HETATM 2037  X   BMH G  26      49.534  23.271  41.117  0.  0.   26 N
---
> HETATM 2037  X   BMH G  26      49.534  23.271  41.118  0.  0.   26 N
2042c2042
< HETATM 2040  X   BMH G  27      46.231  30.474  40.302  0.  0.   27 N
---
> HETATM 2040  X   BMH G  27      46.232  30.475  40.302  0.  0.   27 N
2045c2045
< HETATM 2043  X   BMH G  28      43.233  24.267  41.055  0.  0.   28 N
---
> HETATM 2043  X   BMH G  28      43.233  24.268  41.055  0.  0.   28 N
2047c2047
< HETATM 2045  X   BMH G  29      44.106  24.437  40.874  0.  0.   29 N
---
> HETATM 2045  X   BMH G  29      44.107  24.437  40.874  0.  0.   29 N
2054,2055c2054,2055
< HETATM 2052  X   BMH G  31      43.508  23.585  40.053  0.  0.   31 N
< HETATM 2053  X   BMH G  31      43.007  22.918  40.380  0.  0.   31 N
---
> HETATM 2052  X   BMH G  31      43.509  23.585  40.054  0.  0.   31 N
> HETATM 2053  X   BMH G  31      43.007  22.919  40.380  0.  0.   31 N
2061c2061
< HETATM 2059  X   BMH G  33      40.288  23.928  39.154  0.  0.   33 N
---
> HETATM 2059  X   BMH G  33      40.289  23.928  39.154  0.  0.   33 N
2063c2063
< HETATM 2061  X   BMH G  34      40.670  25.090  39.472  0.  0.   34 N
---
> HETATM 2061  X   BMH G  34      40.670  25.091  39.472  0.  0.   34 N
2070c2070
< HETATM 2068  X   BMH G  36      40.008  21.504  41.970  0.  0.   36 N
---
> HETATM 2068  X   BMH G  36      40.009  21.504  41.970  0.  0.   36 N
2072c2072
< HETATM 2070  X   BMH G  37      34.955  26.578  44.063  0.  0.   37 N
---
> HETATM 2070  X   BMH G  37      34.955  26.578  44.064  0.  0.   37 N
2076c2076
< HETATM 2074  X   BMH G  38      40.077  22.528  44.041  0.  0.   38 N
---
> HETATM 2074  X   BMH G  38      40.077  22.528  44.042  0.  0.   38 N
2082c2082
< HETATM 2080  X   BMH G  40      39.639  31.515  49.761  0.  0.   40 N
---
> HETATM 2080  X   BMH G  40      39.639  31.516  49.761  0.  0.   40 N
2085c2085
< HETATM 2083  X   BMH G  41      40.121  32.136  50.444  0.  0.   41 N
---
> HETATM 2083  X   BMH G  41      40.122  32.137  50.444  0.  0.   41 N
2090,2091c2090,2091
< HETATM 2088  X   BMH G  43      38.800  29.079  49.100  0.  0.   43 N
< HETATM 2089  X   BMH G  43      38.212  29.721  49.097  0.  0.   43 N
---
> HETATM 2088  X   BMH G  43      38.801  29.079  49.101  0.  0.   43 N
> HETATM 2089  X   BMH G  43      38.212  29.722  49.097  0.  0.   43 N
2094c2094
< HETATM 2092  X   BMH G  44      35.808  29.151  46.603  0.  0.   44 N
---
> HETATM 2092  X   BMH G  44      35.808  29.152  46.603  0.  0.   44 N
2096c2096
< HETATM 2094  X   BMH G  45      35.632  27.496  47.451  0.  0.   45 N
---
> HETATM 2094  X   BMH G  45      35.632  27.497  47.451  0.  0.   45 N
2098,2099c2098,2099
< HETATM 2096  X   BMH G  46      34.611  26.395  47.140  0.  0.   46 N
< HETATM 2097  X   BMH G  46      33.910  26.944  47.259  0.  0.   46 N
---
> HETATM 2096  X   BMH G  46      34.612  26.395  47.140  0.  0.   46 N
> HETATM 2097  X   BMH G  46      33.910  26.945  47.259  0.  0.   46 N
2101c2101
< HETATM 2099  X   BMH G  47      33.227  29.959  46.317  0.  0.   47 N
---
> HETATM 2099  X   BMH G  47      33.228  29.959  46.317  0.  0.   47 N
2103,2106c2103,2106
< HETATM 2101  X   BMH G  47      31.995  29.843  45.043  0.  0.   47 N
< HETATM 2102  X   BMH G  48      32.511  27.599  48.282  0.  0.   48 N
< HETATM 2103  X   BMH G  48      32.514  27.154  49.068  0.  0.   48 N
< HETATM 2104  X   BMH G  48      32.518  26.709  49.854  0.  0.   48 N
---
> HETATM 2101  X   BMH G  47      31.995  29.844  45.043  0.  0.   47 N
> HETATM 2102  X   BMH G  48      32.511  27.599  48.283  0.  0.   48 N
> HETATM 2103  X   BMH G  48      32.515  27.154  49.068  0.  0.   48 N
> HETATM 2104  X   BMH G  48      32.518  26.710  49.854  0.  0.   48 N
2108c2108
< HETATM 2106  X   BMH G  49      31.727  26.541  46.692  0.  0.   49 N
---
> HETATM 2106  X   BMH G  49      31.728  26.541  46.692  0.  0.   49 N
2115,2118c2115,2118
< HETATM 2113  X   BMH G  51      36.008  23.061  41.666  0.  0.   51 N
< HETATM 2114  X   BMH G  52      38.428  21.926  45.998  0.  0.   52 N
< HETATM 2115  X   BMH G  52      38.795  21.895  45.254  0.  0.   52 N
< HETATM 2116  X   BMH G  52      39.161  21.865  44.509  0.  0.   52 N
---
> HETATM 2113  X   BMH G  51      36.008  23.061  41.667  0.  0.   51 N
> HETATM 2114  X   BMH G  52      38.429  21.926  45.998  0.  0.   52 N
> HETATM 2115  X   BMH G  52      38.795  21.896  45.254  0.  0.   52 N
> HETATM 2116  X   BMH G  52      39.162  21.865  44.509  0.  0.   52 N
2120c2120
< HETATM 2118  X   BMH G  53      39.902  20.685  45.005  0.  0.   53 N
---
> HETATM 2118  X   BMH G  53      39.902  20.685  45.006  0.  0.   53 N
2122c2122
< HETATM 2120  X   BMH G  54      42.070  20.786  44.032  0.  0.   54 N
---
> HETATM 2120  X   BMH G  54      42.071  20.786  44.032  0.  0.   54 N
2125,2126c2125,2126
< HETATM 2123  X   BMH G  55      47.470  22.529  48.373  0.  0.   55 N
< HETATM 2124  X   BMH G  55      47.617  23.122  49.013  0.  0.   55 N
---
> HETATM 2123  X   BMH G  55      47.470  22.530  48.373  0.  0.   55 N
> HETATM 2124  X   BMH G  55      47.618  23.122  49.013  0.  0.   55 N
2129c2129
< HETATM 2127  X   BMH G  56      32.709  19.524  46.418  0.  0.   56 N
---
> HETATM 2127  X   BMH G  56      32.709  19.525  46.418  0.  0.   56 N
2132c2132
< HETATM 2130  X   BMH G  57      33.969  17.391  44.763  0.  0.   57 N
---
> HETATM 2130  X   BMH G  57      33.970  17.391  44.763  0.  0.   57 N
2135c2135
< HETATM 2133  X   BMH G  58      33.066  21.622  41.858  0.  0.   58 N
---
> HETATM 2133  X   BMH G  58      33.066  21.622  41.859  0.  0.   58 N
2140,2141c2140,2141
< HETATM 2138  X   BMH G  60      26.694  35.774  42.051  0.  0.   60 N
< HETATM 2139  X   BMH G  60      27.313  36.401  42.282  0.  0.   60 N
---
> HETATM 2138  X   BMH G  60      26.694  35.774  42.052  0.  0.   60 N
> HETATM 2139  X   BMH G  60      27.313  36.402  42.282  0.  0.   60 N
2143,2145c2143,2145
< HETATM 2141  X   BMH G  61      29.021  38.508  38.679  0.  0.   61 N
< HETATM 2142  X   BMH G  61      29.505  39.145  38.347  0.  0.   61 N
< HETATM 2143  X   BMH G  61      29.989  39.782  38.016  0.  0.   61 N
---
> HETATM 2141  X   BMH G  61      29.022  38.508  38.679  0.  0.   61 N
> HETATM 2142  X   BMH G  61      29.505  39.145  38.348  0.  0.   61 N
> HETATM 2143  X   BMH G  61      29.989  39.783  38.016  0.  0.   61 N
2147c2147
< HETATM 2145  X   BMH G  62      29.312  38.819  37.740  0.  0.   62 N
---
> HETATM 2145  X   BMH G  62      29.313  38.820  37.740  0.  0.   62 N
2150c2150
< HETATM 2148  X   BMH G  63      29.213  37.125  35.559  0.  0.   63 N
---
> HETATM 2148  X   BMH G  63      29.214  37.125  35.560  0.  0.   63 N
2153c2153
< HETATM 2151  X   BMH G  64      30.556  39.390  39.044  0.  0.   64 N
---
> HETATM 2151  X   BMH G  64      30.556  39.390  39.045  0.  0.   64 N
2156c2156
< HETATM 2154  X   BMH G  65      30.278  39.303  33.332  0.  0.   65 N
---
> HETATM 2154  X   BMH G  65      30.278  39.304  33.333  0.  0.   65 N
2159c2159
< HETATM 2157  X   BMH G  66      29.045  43.217  37.059  0.  0.   66 N
---
> HETATM 2157  X   BMH G  66      29.046  43.217  37.060  0.  0.   66 N
2162c2162
< HETATM 2160  X   BMH G  67      31.782  40.404  36.478  0.  0.   67 N
---
> HETATM 2160  X   BMH G  67      31.782  40.404  36.479  0.  0.   67 N
2164c2164
< HETATM 2162  X   BMH G  68      30.838  39.923  36.169  0.  0.   68 N
---
> HETATM 2162  X   BMH G  68      30.838  39.924  36.169  0.  0.   68 N
2167c2167
< HETATM 2165  X   BMH G  69      36.211  42.684  32.419  0.  0.   69 N
---
> HETATM 2165  X   BMH G  69      36.211  42.685  32.419  0.  0.   69 N
2169c2169
< HETATM 2167  X   BMH G  69      36.766  41.471  31.520  0.  0.   69 N
---
> HETATM 2167  X   BMH G  69      36.766  41.472  31.520  0.  0.   69 N
2171c2171
< HETATM 2169  X   BMH G  70      32.586  40.413  30.960  0.  0.   70 N
---
> HETATM 2169  X   BMH G  70      32.586  40.414  30.960  0.  0.   70 N
2174c2174
< HETATM 2172  X   BMH G  71      29.504  45.904  30.255  0.  0.   71 N
---
> HETATM 2172  X   BMH G  71      29.504  45.904  30.256  0.  0.   71 N
2177,2178c2177,2178
< HETATM 2175  X   BMH G  72      23.802  34.596  25.270  0.  0.   72 N
< HETATM 2176  X   BMH G  72      23.227  34.215  25.804  0.  0.   72 N
---
> HETATM 2175  X   BMH G  72      23.802  34.596  25.271  0.  0.   72 N
> HETATM 2176  X   BMH G  72      23.228  34.215  25.804  0.  0.   72 N
---------------------------------------
possible FAILURE:  check first.pdb.dif
/amber10/test/ambpdb_first_rna
2473c2473
< HETATM 2471  X   BMH G   1      35.797   2.978 -21.703  0.  0.    1 N
---
> HETATM 2471  X   BMH G   1      35.797   2.978 -21.704  0.  0.    1 N
2476c2476
< HETATM 2474  X   BMH G   2      34.026   3.716 -22.241  0.  0.    2 N
---
> HETATM 2474  X   BMH G   2      34.026   3.717 -22.241  0.  0.    2 N
2479c2479
< HETATM 2477  X   BMH G   3      29.490   3.450 -18.585  0.  0.    3 N
---
> HETATM 2477  X   BMH G   3      29.490   3.450 -18.586  0.  0.    3 N
2481,2483c2481,2483
< HETATM 2479  X   BMH G   4      29.532   5.694 -22.918  0.  0.    4 N
< HETATM 2480  X   BMH G   4      28.816   6.138 -22.873  0.  0.    4 N
< HETATM 2481  X   BMH G   4      28.099   6.582 -22.829  0.  0.    4 N
---
> HETATM 2479  X   BMH G   4      29.533   5.694 -22.918  0.  0.    4 N
> HETATM 2480  X   BMH G   4      28.816   6.138 -22.874  0.  0.    4 N
> HETATM 2481  X   BMH G   4      28.100   6.582 -22.829  0.  0.    4 N
2485c2485
< HETATM 2483  X   BMH G   5      28.008   6.614 -19.998  0.  0.    5 N
---
> HETATM 2483  X   BMH G   5      28.008   6.614 -19.999  0.  0.    5 N
2489,2490c2489,2490
< HETATM 2487  X   BMH G   6      24.413   7.283 -15.561  0.  0.    6 N
< HETATM 2488  X   BMH G   7      27.193   6.779 -13.991  0.  0.    7 N
---
> HETATM 2487  X   BMH G   6      24.414   7.283 -15.561  0.  0.    6 N
> HETATM 2488  X   BMH G   7      27.193   6.779 -13.992  0.  0.    7 N
2493,2498c2493,2498
< HETATM 2491  X   BMH G   8      23.812   6.343 -13.815  0.  0.    8 N
< HETATM 2492  X   BMH G   8      23.297   6.507 -13.143  0.  0.    8 N
< HETATM 2493  X   BMH G   8      22.781   6.671 -12.472  0.  0.    8 N
< HETATM 2494  X   BMH G   9      24.108   6.176 -13.638  0.  0.    9 N
< HETATM 2495  X   BMH G   9      23.887   6.175 -12.791  0.  0.    9 N
< HETATM 2496  X   BMH G   9      23.667   6.173 -11.943  0.  0.    9 N
---
> HETATM 2491  X   BMH G   8      23.813   6.343 -13.815  0.  0.    8 N
> HETATM 2492  X   BMH G   8      23.297   6.507 -13.144  0.  0.    8 N
> HETATM 2493  X   BMH G   8      22.782   6.672 -12.472  0.  0.    8 N
> HETATM 2494  X   BMH G   9      24.108   6.177 -13.638  0.  0.    9 N
> HETATM 2495  X   BMH G   9      23.888   6.175 -12.791  0.  0.    9 N
> HETATM 2496  X   BMH G   9      23.667   6.174 -11.943  0.  0.    9 N
2501c2501
< HETATM 2499  X   BMH G  10      28.272  10.540  -8.119  0.  0.   10 N
---
> HETATM 2499  X   BMH G  10      28.272  10.541  -8.119  0.  0.   10 N
2507c2507
< HETATM 2505  X   BMH G  12      25.651   9.679  -8.555  0.  0.   12 N
---
> HETATM 2505  X   BMH G  12      25.652   9.679  -8.555  0.  0.   12 N
2509c2509
< HETATM 2507  X   BMH G  13      23.481   8.294  -4.857  0.  0.   13 N
---
> HETATM 2507  X   BMH G  13      23.482   8.294  -4.858  0.  0.   13 N
2514c2514
< HETATM 2512  X   BMH G  15      28.367  13.242  -9.111  0.  0.   15 N
---
> HETATM 2512  X   BMH G  15      28.368  13.243  -9.111  0.  0.   15 N
2520c2520
< HETATM 2518  X   BMH G  17      27.223  11.122  -4.811  0.  0.   17 N
---
> HETATM 2518  X   BMH G  17      27.223  11.123  -4.811  0.  0.   17 N
2524c2524
< HETATM 2522  X   BMH G  18      27.665  16.849  -7.915  0.  0.   18 N
---
> HETATM 2522  X   BMH G  18      27.665  16.849  -7.916  0.  0.   18 N
2526,2527c2526,2527
< HETATM 2524  X   BMH G  19      30.593  16.399  -8.270  0.  0.   19 N
< HETATM 2525  X   BMH G  19      30.852  16.739  -9.040  0.  0.   19 N
---
> HETATM 2524  X   BMH G  19      30.594  16.399  -8.270  0.  0.   19 N
> HETATM 2525  X   BMH G  19      30.852  16.740  -9.040  0.  0.   19 N
2532c2532
< HETATM 2530  X   BMH G  21      29.303  15.871  -3.190  0.  0.   21 N
---
> HETATM 2530  X   BMH G  21      29.303  15.872  -3.190  0.  0.   21 N
2536c2536
< HETATM 2534  X   BMH G  22      29.122  19.059  -3.402  0.  0.   22 N
---
> HETATM 2534  X   BMH G  22      29.123  19.059  -3.402  0.  0.   22 N
2539c2539
< HETATM 2537  X   BMH G  23      26.554  19.673  -7.845  0.  0.   23 N
---
> HETATM 2537  X   BMH G  23      26.555  19.673  -7.845  0.  0.   23 N
2542c2542
< HETATM 2540  X   BMH G  24      29.136  21.248  -4.473  0.  0.   24 N
---
> HETATM 2540  X   BMH G  24      29.137  21.249  -4.473  0.  0.   24 N
2545,2546c2545,2546
< HETATM 2543  X   BMH G  25      24.762  21.960  -8.309  0.  0.   25 N
< HETATM 2544  X   BMH G  25      24.146  22.401  -8.468  0.  0.   25 N
---
> HETATM 2543  X   BMH G  25      24.763  21.960  -8.309  0.  0.   25 N
> HETATM 2544  X   BMH G  25      24.146  22.402  -8.468  0.  0.   25 N
2549c2549
< HETATM 2547  X   BMH G  26      23.071  25.602 -11.151  0.  0.   26 N
---
> HETATM 2547  X   BMH G  26      23.071  25.603 -11.151  0.  0.   26 N
2552,2553c2552,2553
< HETATM 2550  X   BMH G  27      22.072  24.611  -9.135  0.  0.   27 N
< HETATM 2551  X   BMH G  28      24.496  22.829 -11.309  0.  0.   28 N
---
> HETATM 2550  X   BMH G  27      22.073  24.612  -9.135  0.  0.   27 N
> HETATM 2551  X   BMH G  28      24.496  22.829 -11.310  0.  0.   28 N
2556,2557c2556,2557
< HETATM 2554  X   BMH G  29      20.976  25.857  -7.967  0.  0.   29 N
< HETATM 2555  X   BMH G  29      20.330  26.324  -7.982  0.  0.   29 N
---
> HETATM 2554  X   BMH G  29      20.976  25.858  -7.967  0.  0.   29 N
> HETATM 2555  X   BMH G  29      20.330  26.324  -7.983  0.  0.   29 N
2560c2560
< HETATM 2558  X   BMH G  30      20.009  27.151 -12.771  0.  0.   30 N
---
> HETATM 2558  X   BMH G  30      20.010  27.151 -12.771  0.  0.   30 N
2565c2565
< HETATM 2563  X   BMH G  32      18.735  29.268 -10.410  0.  0.   32 N
---
> HETATM 2563  X   BMH G  32      18.736  29.268 -10.410  0.  0.   32 N
2569c2569
< HETATM 2567  X   BMH G  33      14.893  29.108 -14.933  0.  0.   33 N
---
> HETATM 2567  X   BMH G  33      14.894  29.109 -14.933  0.  0.   33 N
2573,2574c2573,2574
< HETATM 2571  X   BMH G  34      12.734  33.347 -11.252  0.  0.   34 N
< HETATM 2572  X   BMH G  35      12.997  31.321 -15.373  0.  0.   35 N
---
> HETATM 2571  X   BMH G  34      12.734  33.347 -11.253  0.  0.   34 N
> HETATM 2572  X   BMH G  35      12.998  31.321 -15.373  0.  0.   35 N
2579,2580c2579,2580
< HETATM 2577  X   BMH G  36      15.194  29.839 -15.905  0.  0.   36 N
< HETATM 2578  X   BMH G  37      13.836  32.072 -15.168  0.  0.   37 N
---
> HETATM 2577  X   BMH G  36      15.195  29.839 -15.905  0.  0.   36 N
> HETATM 2578  X   BMH G  37      13.836  32.072 -15.169  0.  0.   37 N
2582c2582
< HETATM 2580  X   BMH G  37      13.098  32.485 -16.663  0.  0.   37 N
---
> HETATM 2580  X   BMH G  37      13.098  32.485 -16.664  0.  0.   37 N
2586c2586
< HETATM 2584  X   BMH G  39      16.853  27.716 -17.155  0.  0.   39 N
---
> HETATM 2584  X   BMH G  39      16.853  27.716 -17.156  0.  0.   39 N
2588c2588
< HETATM 2586  X   BMH G  39      15.716  26.812 -17.572  0.  0.   39 N
---
> HETATM 2586  X   BMH G  39      15.716  26.813 -17.573  0.  0.   39 N
2590c2590
< HETATM 2588  X   BMH G  40      15.052  29.354 -19.620  0.  0.   40 N
---
> HETATM 2588  X   BMH G  40      15.052  29.354 -19.621  0.  0.   40 N
2592c2592
< HETATM 2590  X   BMH G  41      14.758  28.500 -22.243  0.  0.   41 N
---
> HETATM 2590  X   BMH G  41      14.759  28.500 -22.243  0.  0.   41 N
2594c2594
< HETATM 2592  X   BMH G  41      14.729  27.946 -20.561  0.  0.   41 N
---
> HETATM 2592  X   BMH G  41      14.730  27.946 -20.561  0.  0.   41 N
2596c2596
< HETATM 2594  X   BMH G  42      14.335  27.584 -21.371  0.  0.   42 N
---
> HETATM 2594  X   BMH G  42      14.336  27.585 -21.372  0.  0.   42 N
2602,2604c2602,2604
< HETATM 2600  X   BMH G  44      14.066  25.359 -23.795  0.  0.   44 N
< HETATM 2601  X   BMH G  44      13.592  24.819 -24.314  0.  0.   44 N
< HETATM 2602  X   BMH G  45      12.652  23.703 -21.510  0.  0.   45 N
---
> HETATM 2600  X   BMH G  44      14.066  25.360 -23.795  0.  0.   44 N
> HETATM 2601  X   BMH G  44      13.593  24.819 -24.314  0.  0.   44 N
> HETATM 2602  X   BMH G  45      12.653  23.703 -21.510  0.  0.   45 N
2606c2606
< HETATM 2604  X   BMH G  45      12.297  22.761 -22.870  0.  0.   45 N
---
> HETATM 2604  X   BMH G  45      12.298  22.762 -22.870  0.  0.   45 N
2608c2608
< HETATM 2606  X   BMH G  46      11.511  21.064 -21.282  0.  0.   46 N
---
> HETATM 2606  X   BMH G  46      11.512  21.065 -21.283  0.  0.   46 N
2611c2611
< HETATM 2609  X   BMH G  47       8.997  21.188 -17.785  0.  0.   47 N
---
> HETATM 2609  X   BMH G  47       8.997  21.189 -17.785  0.  0.   47 N
2614c2614
< HETATM 2612  X   BMH G  48      12.962  19.887 -16.286  0.  0.   48 N
---
> HETATM 2612  X   BMH G  48      12.962  19.887 -16.287  0.  0.   48 N
2617c2617
< HETATM 2615  X   BMH G  49       8.738  16.182 -19.648  0.  0.   49 N
---
> HETATM 2615  X   BMH G  49       8.738  16.183 -19.649  0.  0.   49 N
2621c2621
< HETATM 2619  X   BMH G  50       8.131  18.499 -18.603  0.  0.   50 N
---
> HETATM 2619  X   BMH G  50       8.131  18.500 -18.603  0.  0.   50 N
2623c2623
< HETATM 2621  X   BMH G  51       7.082  17.331 -17.500  0.  0.   51 N
---
> HETATM 2621  X   BMH G  51       7.083  17.332 -17.501  0.  0.   51 N
2625,2627c2625,2627
< HETATM 2623  X   BMH G  52       7.311  19.688 -15.689  0.  0.   52 N
< HETATM 2624  X   BMH G  52       6.504  19.727 -15.502  0.  0.   52 N
< HETATM 2625  X   BMH G  52       5.697  19.765 -15.316  0.  0.   52 N
---
> HETATM 2623  X   BMH G  52       7.311  19.689 -15.689  0.  0.   52 N
> HETATM 2624  X   BMH G  52       6.504  19.727 -15.503  0.  0.   52 N
> HETATM 2625  X   BMH G  52       5.698  19.766 -15.316  0.  0.   52 N
2630c2630
< HETATM 2628  X   BMH G  53       5.747  15.319 -13.933  0.  0.   53 N
---
> HETATM 2628  X   BMH G  53       5.748  15.320 -13.933  0.  0.   53 N
2635c2635
< HETATM 2633  X   BMH G  55       4.535  17.713 -13.009  0.  0.   55 N
---
> HETATM 2633  X   BMH G  55       4.535  17.714 -13.010  0.  0.   55 N
2637c2637
< HETATM 2635  X   BMH G  56       4.207  21.070 -14.598  0.  0.   56 N
---
> HETATM 2635  X   BMH G  56       4.207  21.070 -14.599  0.  0.   56 N
2639c2639
< HETATM 2637  X   BMH G  56       2.639  20.858 -14.313  0.  0.   56 N
---
> HETATM 2637  X   BMH G  56       2.639  20.858 -14.314  0.  0.   56 N
2641c2641
< HETATM 2639  X   BMH G  57       6.944  21.132 -11.918  0.  0.   57 N
---
> HETATM 2639  X   BMH G  57       6.945  21.132 -11.919  0.  0.   57 N
2644c2644
< HETATM 2642  X   BMH G  58       3.002  18.526 -11.687  0.  0.   58 N
---
> HETATM 2642  X   BMH G  58       3.003  18.527 -11.687  0.  0.   58 N
2647c2647
< HETATM 2645  X   BMH G  59      -3.296  22.352 -10.574  0.  0.   59 N
---
> HETATM 2645  X   BMH G  59      -3.296  22.353 -10.574  0.  0.   59 N
2650c2650
< HETATM 2648  X   BMH G  60      -3.031  22.721 -14.497  0.  0.   60 N
---
> HETATM 2648  X   BMH G  60      -3.031  22.722 -14.498  0.  0.   60 N
2654c2654
< HETATM 2652  X   BMH G  61      -6.062  25.533  -9.806  0.  0.   61 N
---
> HETATM 2652  X   BMH G  61      -6.062  25.533  -9.807  0.  0.   61 N
2656c2656
< HETATM 2654  X   BMH G  62      -4.755  24.334 -11.616  0.  0.   62 N
---
> HETATM 2654  X   BMH G  62      -4.755  24.335 -11.616  0.  0.   62 N
2659c2659
< HETATM 2657  X   BMH G  63      -6.269  25.767 -11.953  0.  0.   63 N
---
> HETATM 2657  X   BMH G  63      -6.270  25.768 -11.953  0.  0.   63 N
2661c2661
< HETATM 2659  X   BMH G  64      -6.218  25.074 -12.756  0.  0.   64 N
---
> HETATM 2659  X   BMH G  64      -6.218  25.074 -12.757  0.  0.   64 N
2664c2664
< HETATM 2662  X   BMH G  65      -7.847  26.691 -13.630  0.  0.   65 N
---
> HETATM 2662  X   BMH G  65      -7.847  26.691 -13.631  0.  0.   65 N
2671,2672c2671,2672
< HETATM 2669  X   BMH G  67      -6.268  24.958 -18.930  0.  0.   67 N
< HETATM 2670  X   BMH G  67      -5.488  25.122 -18.832  0.  0.   67 N
---
> HETATM 2669  X   BMH G  67      -6.269  24.958 -18.930  0.  0.   67 N
> HETATM 2670  X   BMH G  67      -5.488  25.123 -18.832  0.  0.   67 N
2674c2674
< HETATM 2672  X   BMH G  68     -12.347  21.497 -17.768  0.  0.   68 N
---
> HETATM 2672  X   BMH G  68     -12.347  21.497 -17.769  0.  0.   68 N
2677c2677
< HETATM 2675  X   BMH G  69     -13.494  23.578 -22.707  0.  0.   69 N
---
> HETATM 2675  X   BMH G  69     -13.495  23.578 -22.708  0.  0.   69 N
2680c2680
< HETATM 2678  X   BMH G  70      -9.718  19.294 -20.925  0.  0.   70 N
---
> HETATM 2678  X   BMH G  70      -9.718  19.294 -20.926  0.  0.   70 N
2683c2683
< HETATM 2681  X   BMH G  71     -14.031  17.564 -23.081  0.  0.   71 N
---
> HETATM 2681  X   BMH G  71     -14.032  17.564 -23.081  0.  0.   71 N
2685,2686c2685,2686
< HETATM 2683  X   BMH G  72     -14.499  15.804 -25.310  0.  0.   72 N
< HETATM 2684  X   BMH G  72     -14.518  15.861 -24.439  0.  0.   72 N
---
> HETATM 2683  X   BMH G  72     -14.500  15.804 -25.311  0.  0.   72 N
> HETATM 2684  X   BMH G  72     -14.518  15.862 -24.439  0.  0.   72 N
2689,2691c2689,2691
< HETATM 2687  X   BMH G  73     -14.902  15.251 -24.201  0.  0.   73 N
< HETATM 2688  X   BMH G  73     -15.076  14.889 -24.953  0.  0.   73 N
< HETATM 2689  X   BMH G  74     -12.405  14.572 -21.756  0.  0.   74 N
---
> HETATM 2687  X   BMH G  73     -14.903  15.251 -24.201  0.  0.   73 N
> HETATM 2688  X   BMH G  73     -15.076  14.889 -24.954  0.  0.   73 N
> HETATM 2689  X   BMH G  74     -12.405  14.573 -21.757  0.  0.   74 N
2695c2695
< HETATM 2693  X   BMH G  75     -17.526  10.017 -17.288  0.  0.   75 N
---
> HETATM 2693  X   BMH G  75     -17.526  10.017 -17.289  0.  0.   75 N
2699c2699
< HETATM 2697  X   BMH G  76     -13.004  11.288 -19.131  0.  0.   76 N
---
> HETATM 2697  X   BMH G  76     -13.004  11.289 -19.131  0.  0.   76 N
2704c2704
< HETATM 2702  X   BMH G  78     -16.585   8.066 -21.614  0.  0.   78 N
---
> HETATM 2702  X   BMH G  78     -16.585   8.066 -21.615  0.  0.   78 N
2708c2708
< HETATM 2706  X   BMH G  79     -17.486   6.867 -21.029  0.  0.   79 N
---
> HETATM 2706  X   BMH G  79     -17.487   6.867 -21.030  0.  0.   79 N
2711c2711
< HETATM 2709  X   BMH G  80     -17.442   5.084 -20.674  0.  0.   80 N
---
> HETATM 2709  X   BMH G  80     -17.442   5.084 -20.675  0.  0.   80 N
2716c2716
< HETATM 2714  X   BMH G  82     -20.419   8.798 -16.264  0.  0.   82 N
---
> HETATM 2714  X   BMH G  82     -20.420   8.798 -16.265  0.  0.   82 N
2718,2720c2718,2720
< HETATM 2716  X   BMH G  83     -18.753   4.924 -14.328  0.  0.   83 N
< HETATM 2717  X   BMH G  83     -18.200   5.433 -14.198  0.  0.   83 N
< HETATM 2718  X   BMH G  83     -17.646   5.941 -14.069  0.  0.   83 N
---
> HETATM 2716  X   BMH G  83     -18.754   4.924 -14.328  0.  0.   83 N
> HETATM 2717  X   BMH G  83     -18.200   5.433 -14.199  0.  0.   83 N
> HETATM 2718  X   BMH G  83     -17.647   5.941 -14.069  0.  0.   83 N
2722c2722
< HETATM 2720  X   BMH G  84     -19.230   2.119 -10.772  0.  0.   84 N
---
> HETATM 2720  X   BMH G  84     -19.231   2.119 -10.772  0.  0.   84 N
2728,2729c2728,2729
< HETATM 2726  X   BMH G  86     -19.520   0.942 -13.899  0.  0.   86 N
< HETATM 2727  X   BMH G  86     -20.224   0.894 -13.380  0.  0.   86 N
---
> HETATM 2726  X   BMH G  86     -19.520   0.942 -13.900  0.  0.   86 N
> HETATM 2727  X   BMH G  86     -20.225   0.894 -13.380  0.  0.   86 N
2731c2731
< HETATM 2729  X   BMH G  87     -22.288   1.894  -8.518  0.  0.   87 N
---
> HETATM 2729  X   BMH G  87     -22.289   1.895  -8.518  0.  0.   87 N
2734c2734
< HETATM 2732  X   BMH G  88     -20.948  -1.812  -9.912  0.  0.   88 N
---
> HETATM 2732  X   BMH G  88     -20.949  -1.813  -9.912  0.  0.   88 N
2737c2737
< HETATM 2735  X   BMH G  89     -21.777  -3.255  -7.877  0.  0.   89 N
---
> HETATM 2735  X   BMH G  89     -21.778  -3.256  -7.877  0.  0.   89 N
2739,2740c2739,2740
< HETATM 2737  X   BMH G  90     -22.741  -2.239  -8.644  0.  0.   90 N
< HETATM 2738  X   BMH G  90     -23.443  -2.655  -8.495  0.  0.   90 N
---
> HETATM 2737  X   BMH G  90     -22.742  -2.239  -8.644  0.  0.   90 N
> HETATM 2738  X   BMH G  90     -23.443  -2.656  -8.496  0.  0.   90 N
2747,2748c2747,2748
< HETATM 2745  X   BMH G  92     -28.303  -3.608 -10.378  0.  0.   92 N
< HETATM 2746  X   BMH G  93     -27.566  -2.752  -5.049  0.  0.   93 N
---
> HETATM 2745  X   BMH G  92     -28.304  -3.609 -10.378  0.  0.   92 N
> HETATM 2746  X   BMH G  93     -27.566  -2.753  -5.049  0.  0.   93 N
2750c2750
< HETATM 2748  X   BMH G  93     -29.143  -2.933  -4.440  0.  0.   93 N
---
> HETATM 2748  X   BMH G  93     -29.143  -2.934  -4.440  0.  0.   93 N
2752c2752
< HETATM 2750  X   BMH G  94     -30.006  -2.910  -6.530  0.  0.   94 N
---
> HETATM 2750  X   BMH G  94     -30.006  -2.910  -6.531  0.  0.   94 N
2754c2754
< HETATM 2752  X   BMH G  95     -29.886  -3.458  -7.430  0.  0.   95 N
---
> HETATM 2752  X   BMH G  95     -29.887  -3.458  -7.430  0.  0.   95 N
2762,2765c2762,2765
< HETATM 2760  X   BMH G  97     -32.068  -3.387 -13.561  0.  0.   97 N
< HETATM 2761  X   BMH G  98     -36.243  -5.034 -10.296  0.  0.   98 N
< HETATM 2762  X   BMH G  98     -36.185  -5.861 -10.467  0.  0.   98 N
< HETATM 2763  X   BMH G  98     -36.128  -6.689 -10.637  0.  0.   98 N
---
> HETATM 2760  X   BMH G  97     -32.068  -3.387 -13.562  0.  0.   97 N
> HETATM 2761  X   BMH G  98     -36.243  -5.034 -10.297  0.  0.   98 N
> HETATM 2762  X   BMH G  98     -36.186  -5.861 -10.467  0.  0.   98 N
> HETATM 2763  X   BMH G  98     -36.128  -6.689 -10.638  0.  0.   98 N
2767,2770c2767,2770
< HETATM 2765  X   BMH G  99     -35.945 -14.607 -13.495  0.  0.   99 N
< HETATM 2766  X   BMH G  99     -36.154 -15.395 -13.556  0.  0.   99 N
< HETATM 2767  X   BMH G 100     -35.745 -12.340 -15.781  0.  0.  100 N
< HETATM 2768  X   BMH G 100     -35.181 -11.841 -15.986  0.  0.  100 N
---
> HETATM 2765  X   BMH G  99     -35.946 -14.607 -13.495  0.  0.   99 N
> HETATM 2766  X   BMH G  99     -36.154 -15.395 -13.557  0.  0.   99 N
> HETATM 2767  X   BMH G 100     -35.745 -12.340 -15.782  0.  0.  100 N
> HETATM 2768  X   BMH G 100     -35.181 -11.842 -15.986  0.  0.  100 N
2772c2772
< HETATM 2770  X   BMH G 101     -36.752 -16.835 -13.452  0.  0.  101 N
---
> HETATM 2770  X   BMH G 101     -36.753 -16.836 -13.452  0.  0.  101 N
2775c2775
< HETATM 2773  X   BMH G 102     -35.166 -16.359 -16.099  0.  0.  102 N
---
> HETATM 2773  X   BMH G 102     -35.166 -16.359 -16.100  0.  0.  102 N
2777c2777
< HETATM 2775  X   BMH G 102     -33.676 -15.564 -16.360  0.  0.  102 N
---
> HETATM 2775  X   BMH G 102     -33.676 -15.564 -16.361  0.  0.  102 N
2779c2779
< HETATM 2777  X   BMH G 103     -40.178 -19.843 -14.398  0.  0.  103 N
---
> HETATM 2777  X   BMH G 103     -40.178 -19.843 -14.399  0.  0.  103 N
2781,2782c2781,2782
< HETATM 2779  X   BMH G 104     -34.840 -19.725 -12.216  0.  0.  104 N
< HETATM 2780  X   BMH G 104     -34.120 -20.028 -12.466  0.  0.  104 N
---
> HETATM 2779  X   BMH G 104     -34.840 -19.726 -12.216  0.  0.  104 N
> HETATM 2780  X   BMH G 104     -34.120 -20.028 -12.467  0.  0.  104 N
2786,2788c2786,2788
< HETATM 2784  X   BMH G 105     -38.553 -24.535 -15.233  0.  0.  105 N
< HETATM 2785  X   BMH G 106     -33.774 -26.372 -11.049  0.  0.  106 N
< HETATM 2786  X   BMH G 106     -33.563 -25.575 -11.015  0.  0.  106 N
---
> HETATM 2784  X   BMH G 105     -38.553 -24.536 -15.234  0.  0.  105 N
> HETATM 2785  X   BMH G 106     -33.775 -26.372 -11.049  0.  0.  106 N
> HETATM 2786  X   BMH G 106     -33.563 -25.576 -11.016  0.  0.  106 N
2790c2790
< HETATM 2788  X   BMH G 107     -29.673 -19.231 -11.225  0.  0.  107 N
---
> HETATM 2788  X   BMH G 107     -29.673 -19.232 -11.225  0.  0.  107 N
2793c2793
< HETATM 2791  X   BMH G 108     -30.870 -19.077 -15.117  0.  0.  108 N
---
> HETATM 2791  X   BMH G 108     -30.870 -19.077 -15.118  0.  0.  108 N
2797c2797
< HETATM 2795  X   BMH G 109     -32.606 -13.572 -16.815  0.  0.  109 N
---
> HETATM 2795  X   BMH G 109     -32.607 -13.572 -16.815  0.  0.  109 N
2800c2800
< HETATM 2798  X   BMH G 110     -33.601  -9.351 -16.475  0.  0.  110 N
---
> HETATM 2798  X   BMH G 110     -33.601  -9.352 -16.475  0.  0.  110 N
2802c2802
< HETATM 2800  X   BMH G 111     -31.377 -10.632 -20.657  0.  0.  111 N
---
> HETATM 2800  X   BMH G 111     -31.378 -10.632 -20.657  0.  0.  111 N
2804c2804
< HETATM 2802  X   BMH G 111     -31.483  -9.120 -21.579  0.  0.  111 N
---
> HETATM 2802  X   BMH G 111     -31.483  -9.120 -21.580  0.  0.  111 N
2807c2807
< HETATM 2805  X   BMH G 112     -31.862  -6.842 -19.910  0.  0.  112 N
---
> HETATM 2805  X   BMH G 112     -31.862  -6.842 -19.911  0.  0.  112 N
2809c2809
< HETATM 2807  X   BMH G 113     -31.980  -5.013 -18.559  0.  0.  113 N
---
> HETATM 2807  X   BMH G 113     -31.981  -5.013 -18.559  0.  0.  113 N
2811c2811
< HETATM 2809  X   BMH G 114     -31.535  -1.869 -13.701  0.  0.  114 N
---
> HETATM 2809  X   BMH G 114     -31.536  -1.869 -13.701  0.  0.  114 N
2818c2818
< HETATM 2816  X   BMH G 116     -32.600   0.888 -17.303  0.  0.  116 N
---
> HETATM 2816  X   BMH G 116     -32.601   0.889 -17.303  0.  0.  116 N
2824c2824
< HETATM 2822  X   BMH G 118     -30.465   1.649 -15.379  0.  0.  118 N
---
> HETATM 2822  X   BMH G 118     -30.466   1.649 -15.379  0.  0.  118 N
2828,2831c2828,2831
< HETATM 2826  X   BMH G 119     -26.359   1.386 -15.759  0.  0.  119 N
< HETATM 2827  X   BMH G 120     -30.821   2.772 -13.116  0.  0.  120 N
< HETATM 2828  X   BMH G 120     -30.576   3.426 -12.670  0.  0.  120 N
< HETATM 2829  X   BMH G 120     -30.332   4.079 -12.224  0.  0.  120 N
---
> HETATM 2826  X   BMH G 119     -26.359   1.386 -15.760  0.  0.  119 N
> HETATM 2827  X   BMH G 120     -30.821   2.773 -13.116  0.  0.  120 N
> HETATM 2828  X   BMH G 120     -30.577   3.426 -12.670  0.  0.  120 N
> HETATM 2829  X   BMH G 120     -30.332   4.079 -12.225  0.  0.  120 N
2833,2834c2833,2834
< HETATM 2831  X   BMH G 121     -28.184   3.550 -12.617  0.  0.  121 N
< HETATM 2832  X   BMH G 121     -27.793   3.344 -13.379  0.  0.  121 N
---
> HETATM 2831  X   BMH G 121     -28.184   3.550 -12.618  0.  0.  121 N
> HETATM 2832  X   BMH G 121     -27.794   3.344 -13.379  0.  0.  121 N
2837c2837
< HETATM 2835  X   BMH G 122     -27.553   4.252 -11.902  0.  0.  122 N
---
> HETATM 2835  X   BMH G 122     -27.553   4.253 -11.902  0.  0.  122 N
2839c2839
< HETATM 2837  X   BMH G 123     -24.540   2.827 -15.680  0.  0.  123 N
---
> HETATM 2837  X   BMH G 123     -24.540   2.827 -15.681  0.  0.  123 N
2842c2842
< HETATM 2840  X   BMH G 124     -26.303   5.037 -12.229  0.  0.  124 N
---
> HETATM 2840  X   BMH G 124     -26.304   5.038 -12.229  0.  0.  124 N
2847c2847
< HETATM 2845  X   BMH G 126     -25.877   9.329 -13.026  0.  0.  126 N
---
> HETATM 2845  X   BMH G 126     -25.877   9.329 -13.027  0.  0.  126 N
2851c2851
< HETATM 2849  X   BMH G 127     -22.861   6.445 -15.268  0.  0.  127 N
---
> HETATM 2849  X   BMH G 127     -22.862   6.445 -15.269  0.  0.  127 N
2854c2854
< HETATM 2852  X   BMH G 128     -20.529   8.232 -12.346  0.  0.  128 N
---
> HETATM 2852  X   BMH G 128     -20.530   8.232 -12.346  0.  0.  128 N
2868c2868
< HETATM 2866  X   BMH G 133     -13.396   9.346 -10.236  0.  0.  133 N
---
> HETATM 2866  X   BMH G 133     -13.396   9.346 -10.237  0.  0.  133 N
2876c2876
< HETATM 2874  X   BMH G 135      -9.556  12.599 -17.584  0.  0.  135 N
---
> HETATM 2874  X   BMH G 135      -9.557  12.599 -17.584  0.  0.  135 N
2878c2878
< HETATM 2876  X   BMH G 136      -7.407   9.793 -17.207  0.  0.  136 N
---
> HETATM 2876  X   BMH G 136      -7.407   9.794 -17.207  0.  0.  136 N
2880c2880
< HETATM 2878  X   BMH G 137      -7.617  20.159 -21.263  0.  0.  137 N
---
> HETATM 2878  X   BMH G 137      -7.618  20.159 -21.263  0.  0.  137 N
2882c2882
< HETATM 2880  X   BMH G 137      -6.609  21.432 -21.425  0.  0.  137 N
---
> HETATM 2880  X   BMH G 137      -6.609  21.432 -21.426  0.  0.  137 N
2884c2884
< HETATM 2882  X   BMH G 138      -4.290  18.069 -24.408  0.  0.  138 N
---
> HETATM 2882  X   BMH G 138      -4.291  18.070 -24.408  0.  0.  138 N
2886,2887c2886,2887
< HETATM 2884  X   BMH G 139      -4.216  20.593 -24.609  0.  0.  139 N
< HETATM 2885  X   BMH G 139      -4.290  20.534 -23.746  0.  0.  139 N
---
> HETATM 2884  X   BMH G 139      -4.216  20.593 -24.610  0.  0.  139 N
> HETATM 2885  X   BMH G 139      -4.291  20.534 -23.746  0.  0.  139 N
2890c2890
< HETATM 2888  X   BMH G 140      -3.822  21.030 -23.411  0.  0.  140 N
---
> HETATM 2888  X   BMH G 140      -3.823  21.030 -23.412  0.  0.  140 N
2894,2896c2894,2896
< HETATM 2892  X   BMH G 141      -3.922  22.524 -18.986  0.  0.  141 N
< HETATM 2893  X   BMH G 142      -3.652  22.971 -23.679  0.  0.  142 N
< HETATM 2894  X   BMH G 142      -3.147  23.242 -23.095  0.  0.  142 N
---
> HETATM 2892  X   BMH G 141      -3.923  22.524 -18.987  0.  0.  141 N
> HETATM 2893  X   BMH G 142      -3.652  22.972 -23.679  0.  0.  142 N
> HETATM 2894  X   BMH G 142      -3.148  23.242 -23.095  0.  0.  142 N
2902c2902
< HETATM 2900  X   BMH G 144      -1.665  23.608 -19.141  0.  0.  144 N
---
> HETATM 2900  X   BMH G 144      -1.665  23.609 -19.141  0.  0.  144 N
2905c2905
< HETATM 2903  X   BMH G 145      -0.883  28.258 -21.941  0.  0.  145 N
---
> HETATM 2903  X   BMH G 145      -0.883  28.259 -21.942  0.  0.  145 N
2908c2908
< HETATM 2906  X   BMH G 146      -0.177  29.581 -16.422  0.  0.  146 N
---
> HETATM 2906  X   BMH G 146      -0.178  29.581 -16.422  0.  0.  146 N
2911c2911
< HETATM 2909  X   BMH G 147       1.042  28.348 -14.620  0.  0.  147 N
---
> HETATM 2909  X   BMH G 147       1.042  28.348 -14.621  0.  0.  147 N
2914,2916c2914,2916
< HETATM 2912  X   BMH G 148       1.758  28.236 -14.394  0.  0.  148 N
< HETATM 2913  X   BMH G 148       1.849  28.891 -13.851  0.  0.  148 N
< HETATM 2914  X   BMH G 149       2.461  25.227 -13.793  0.  0.  149 N
---
> HETATM 2912  X   BMH G 148       1.758  28.237 -14.394  0.  0.  148 N
> HETATM 2913  X   BMH G 148       1.850  28.891 -13.851  0.  0.  148 N
> HETATM 2914  X   BMH G 149       2.461  25.227 -13.794  0.  0.  149 N
2920c2920
< HETATM 2918  X   BMH G 150       6.967  26.288 -11.733  0.  0.  150 N
---
> HETATM 2918  X   BMH G 150       6.967  26.289 -11.734  0.  0.  150 N
2924c2924
< HETATM 2922  X   BMH G 151       8.213  30.722  -8.142  0.  0.  151 N
---
> HETATM 2922  X   BMH G 151       8.214  30.722  -8.142  0.  0.  151 N
2926c2926
< HETATM 2924  X   BMH G 152       7.752  30.165  -8.918  0.  0.  152 N
---
> HETATM 2924  X   BMH G 152       7.753  30.165  -8.918  0.  0.  152 N
2930c2930
< HETATM 2928  X   BMH G 153      11.623  28.056  -8.626  0.  0.  153 N
---
> HETATM 2928  X   BMH G 153      11.623  28.057  -8.626  0.  0.  153 N
2934c2934
< HETATM 2932  X   BMH G 155      11.250  24.290  -8.921  0.  0.  155 N
---
> HETATM 2932  X   BMH G 155      11.250  24.290  -8.922  0.  0.  155 N
2941c2941
< HETATM 2939  X   BMH G 157      12.871  20.346 -12.039  0.  0.  157 N
---
> HETATM 2939  X   BMH G 157      12.872  20.346 -12.039  0.  0.  157 N
2944c2944
< HETATM 2942  X   BMH G 158      13.675  17.959  -9.451  0.  0.  158 N
---
> HETATM 2942  X   BMH G 158      13.676  17.959  -9.451  0.  0.  158 N
2947,2949c2947,2949
< HETATM 2945  X   BMH G 159      15.835  22.724 -15.235  0.  0.  159 N
< HETATM 2946  X   BMH G 159      16.544  22.998 -15.325  0.  0.  159 N
< HETATM 2947  X   BMH G 160      16.627  16.768 -13.456  0.  0.  160 N
---
> HETATM 2945  X   BMH G 159      15.835  22.724 -15.236  0.  0.  159 N
> HETATM 2946  X   BMH G 159      16.544  22.999 -15.325  0.  0.  159 N
> HETATM 2947  X   BMH G 160      16.627  16.769 -13.456  0.  0.  160 N
2953c2953
< HETATM 2951  X   BMH G 161      21.742  18.519 -16.815  0.  0.  161 N
---
> HETATM 2951  X   BMH G 161      21.743  18.519 -16.815  0.  0.  161 N
2955,2956c2955,2956
< HETATM 2953  X   BMH G 162      26.069  20.639 -13.304  0.  0.  162 N
< HETATM 2954  X   BMH G 162      26.761  20.187 -13.627  0.  0.  162 N
---
> HETATM 2953  X   BMH G 162      26.069  20.639 -13.305  0.  0.  162 N
> HETATM 2954  X   BMH G 162      26.762  20.187 -13.627  0.  0.  162 N
2958c2958
< HETATM 2956  X   BMH G 163      26.399  20.649 -15.535  0.  0.  163 N
---
> HETATM 2956  X   BMH G 163      26.399  20.650 -15.535  0.  0.  163 N
2961,2963c2961,2963
< HETATM 2959  X   BMH G 164      28.242  17.832 -12.149  0.  0.  164 N
< HETATM 2960  X   BMH G 164      28.799  17.309 -12.163  0.  0.  164 N
< HETATM 2961  X   BMH G 164      29.355  16.787 -12.178  0.  0.  164 N
---
> HETATM 2959  X   BMH G 164      28.243  17.832 -12.149  0.  0.  164 N
> HETATM 2960  X   BMH G 164      28.799  17.310 -12.164  0.  0.  164 N
> HETATM 2961  X   BMH G 164      29.356  16.787 -12.178  0.  0.  164 N
2965c2965
< HETATM 2963  X   BMH G 165      32.596  20.880 -14.511  0.  0.  165 N
---
> HETATM 2963  X   BMH G 165      32.597  20.881 -14.511  0.  0.  165 N
2968c2968
< HETATM 2966  X   BMH G 166      33.236  18.338 -12.828  0.  0.  166 N
---
> HETATM 2966  X   BMH G 166      33.237  18.339 -12.828  0.  0.  166 N
2971c2971
< HETATM 2969  X   BMH G 167      32.364  16.085 -10.912  0.  0.  167 N
---
> HETATM 2969  X   BMH G 167      32.365  16.085 -10.913  0.  0.  167 N
2976c2976
< HETATM 2974  X   BMH G 169      36.584  16.024  -9.327  0.  0.  169 N
---
> HETATM 2974  X   BMH G 169      36.584  16.025  -9.327  0.  0.  169 N
2979,2980c2979,2980
< HETATM 2977  X   BMH G 170      35.050  15.121 -10.018  0.  0.  170 N
< HETATM 2978  X   BMH G 170      35.794  15.008  -9.612  0.  0.  170 N
---
> HETATM 2977  X   BMH G 170      35.050  15.121 -10.019  0.  0.  170 N
> HETATM 2978  X   BMH G 170      35.794  15.009  -9.612  0.  0.  170 N
2988c2988
< HETATM 2986  X   BMH G 173      33.127   9.812  -8.713  0.  0.  173 N
---
> HETATM 2986  X   BMH G 173      33.127   9.812  -8.714  0.  0.  173 N
2990c2990
< HETATM 2988  X   BMH G 173      33.661   8.454  -9.248  0.  0.  173 N
---
> HETATM 2988  X   BMH G 173      33.661   8.454  -9.249  0.  0.  173 N
2992c2992
< HETATM 2990  X   BMH G 174      35.203   8.051  -5.895  0.  0.  174 N
---
> HETATM 2990  X   BMH G 174      35.204   8.051  -5.895  0.  0.  174 N
2995c2995
< HETATM 2993  X   BMH G 175      30.890   4.777 -11.840  0.  0.  175 N
---
> HETATM 2993  X   BMH G 175      30.890   4.778 -11.840  0.  0.  175 N
2997,2998c2997,2998
< HETATM 2995  X   BMH G 176      30.342   2.851 -14.341  0.  0.  176 N
< HETATM 2996  X   BMH G 176      30.503   2.092 -14.591  0.  0.  176 N
---
> HETATM 2995  X   BMH G 176      30.342   2.851 -14.342  0.  0.  176 N
> HETATM 2996  X   BMH G 176      30.503   2.093 -14.591  0.  0.  176 N
3005c3005
< HETATM 3003  X   BMH G 178      28.679  -0.172 -12.830  0.  0.  178 N
---
> HETATM 3003  X   BMH G 178      28.679  -0.173 -12.830  0.  0.  178 N
3010c3010
< HETATM 3008  X   BMH G 180      30.861  -0.928 -15.954  0.  0.  180 N
---
> HETATM 3008  X   BMH G 180      30.862  -0.928 -15.954  0.  0.  180 N
3012c3012
< HETATM 3010  X   BMH G 181      25.788  -1.514 -14.367  0.  0.  181 N
---
> HETATM 3010  X   BMH G 181      25.788  -1.514 -14.368  0.  0.  181 N
---------------------------------------
possible FAILURE:  check crambin_divcon.out.dif
/amber10/test/qmmm2/crambin
88c88
< QMMM:    97 CT       99 CT       4.767     2.298    12.666    -0.087     0.298
> QMMM:    97 CT       99 CT       4.767     2.298    12.666    -0.088     0.299
89c89
< QMMM:   113 CT      115 CT       5.766     6.086    11.219     0.034    -0.182
> QMMM:   113 CT      115 CT       5.766     6.086    11.219     0.034    -0.183
### Maximum absolute error in matching lines = 1.00e-03 at line 88 field 9
### Maximum relative error in matching lines = 1.15e-02 at line 88 field 9
---------------------------------------
possible FAILURE:  check mdout.tip5p.dif
/amber10/test/tip5p
180,181d179
<  EKCMT  =         0.2952  VIRIAL  =         9.6699  VOLUME     =         0.0001
<                                                     Density    =         0.
---------------------------------------
possible FAILURE:  check mdout.dinucAU_plpt.dif
/amber10/test/plane_plane_restraint
97,98c97,98
< R1 =   0. R2 =   5.000 R3 =   5.000 R4 = 505.000 RK2 =   3.000 RK3 =    3.000
<  Rcurr:    6.532  Rcurr-(R2+R3)/2:    1.532  MIN(Rcurr-R2,Rcurr-R3):    1.532
---
> R1 =   0. R2 =     NaN R3 =     NaN R4 = 500.000 RK2 =   3.000 RK3 =    3.000
>  Rcurr:    6.532  Rcurr-(R2+R3)/2:      NaN  MIN(Rcurr-R2,Rcurr-R3):      NaN
105,106c105,106
<  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =   204.28  PRESS =     0.
<  Etot   =        43.5973  EKtot   =        30.8510  EPtot      =        12.7463
---
>  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =131216.66  PRESS =     0.
>  Etot   =            NaN  EKtot   =     19817.2020  EPtot      =            NaN
109,110c109
<  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =        80.9865
<  EAMBER (non-restraint)  =       -68.2403
---
>  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =            NaN
112c111
<  NMR restraints: Bond =    7.042   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
115,170c114,190
<  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =   145.31  PRESS =     0.
<  Etot   =        43.7541  EKtot   =        21.9459  EPtot      =        21.8082
<  BOND   =         5.2036  ANGLE   =        51.9126  DIHED      =        38.0183
<  1-4 NB =        18.6504  1-4 EEL =       -10.3119  VDWAALS    =        -1.2598
<  EELEC  =       -96.1914  EGB     =       -65.2232  RESTRAINT  =        81.0097
<  EAMBER (non-restraint)  =       -59.2015
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.965   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =   125.08  PRESS =     0.
<  Etot   =        43.7890  EKtot   =        18.8898  EPtot      =        24.8992
<  BOND   =         4.7841  ANGLE   =        55.2310  DIHED      =        38.1285
<  1-4 NB =        18.7433  1-4 EEL =       -10.6744  VDWAALS    =        -0.8038
<  EELEC  =       -96.1650  EGB     =       -65.3359  RESTRAINT  =        80.9913
<  EAMBER (non-restraint)  =       -56.0921
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.948   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =   147.24  PRESS =     0.
<  Etot   =        43.7020  EKtot   =        22.2375  EPtot      =        21.4646
<  BOND   =         4.7012  ANGLE   =        52.6400  DIHED      =        38.1859
<  1-4 NB =        18.4086  1-4 EEL =       -10.9787  VDWAALS    =        -0.8702
<  EELEC  =       -96.0719  EGB     =       -65.4816  RESTRAINT  =        80.9312
<  EAMBER (non-restraint)  =       -59.4666
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.040   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.891   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =   202.84  PRESS =     0.
<  Etot   =        43.5154  EKtot   =        30.6340  EPtot      =        12.8814
<  BOND   =         5.3680  ANGLE   =        45.0526  DIHED      =        38.2049
<  1-4 NB =        17.7238  1-4 EEL =       -11.2561  VDWAALS    =        -1.4982
<  EELEC  =       -95.8846  EGB     =       -65.6590  RESTRAINT  =        80.8300
<  EAMBER (non-restraint)  =       -67.9486
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.033   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.797   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =   273.13  PRESS =     0.
<  Etot   =        43.2812  EKtot   =        41.2493  EPtot      =         2.0319
<  BOND   =         7.0577  ANGLE   =        34.7549  DIHED      =        38.2175
<  1-4 NB =        16.8759  1-4 EEL =       -11.5462  VDWAALS    =        -2.5837
<  EELEC  =       -95.5742  EGB     =       -65.8590  RESTRAINT  =        80.6890
<  EAMBER (non-restraint)  =       -78.6570
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.022   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.667   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =   335.66  PRESS =     0.
<  Etot   =        43.0838  EKtot   =        50.6929  EPtot      =        -7.6091
<  BOND   =         9.7721  ANGLE   =        24.7283  DIHED      =        38.2622
<  1-4 NB =        16.0437  1-4 EEL =       -11.8888  VDWAALS    =        -3.8522
<  EELEC  =       -95.1227  EGB     =       -66.0617  RESTRAINT  =        80.5099
<  EAMBER (non-restraint)  =       -88.1191
---
>  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =525005.10  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79289.7180  EPtot      =            NaN
>  BOND   =       771.8704  ANGLE   =       308.3351  DIHED      =       154.2798
>  1-4 NB =        55.3938  1-4 EEL =         8.3476  VDWAALS    =        -1.3825
>  EELEC  =       -98.0179  EGB     =       -75.9095  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.962   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =527347.03  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79643.4122  EPtot      =            NaN
>  BOND   =      3223.0045  ANGLE   =       903.0135  DIHED      =       227.8859
>  1-4 NB =      1334.9783  1-4 EEL =        26.7629  VDWAALS    =         0.1650
>  EELEC  =       -99.9261  EGB     =      -107.7451  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.876   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =537072.46  PRESS =     0.
>  Etot   =            NaN  EKtot   =     81112.2106  EPtot      =            NaN
>  BOND   =      8340.8615  ANGLE   =      1487.1373  DIHED      =       237.4591
>  1-4 NB =       414.2747  1-4 EEL =        46.6990  VDWAALS    =         7.0586
>  EELEC  =      -106.1940  EGB     =      -147.2637  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.721   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =551664.00  PRESS =     0.
>  Etot   =            NaN  EKtot   =     83315.9207  EPtot      =            NaN
>  BOND   =     16481.2067  ANGLE   =      1953.4580  DIHED      =       233.7054
>  1-4 NB =       172.2570  1-4 EEL =        61.1529  VDWAALS    =        10.5932
>  EELEC  =      -111.6992  EGB     =      -187.7074  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.633   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =576134.87  PRESS =     0.
>  Etot   =            NaN  EKtot   =     87011.6721  EPtot      =            NaN
>  BOND   =     26747.6250  ANGLE   =      2220.6666  DIHED      =       235.3600
>  1-4 NB =        86.2745  1-4 EEL =        70.5646  VDWAALS    =         7.1951
>  EELEC  =      -116.5079  EGB     =      -226.7399  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.582   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =621120.15  PRESS =     0.
>  Etot   =            NaN  EKtot   =     93805.6438  EPtot      =            NaN
>  BOND   =     37616.8204  ANGLE   =      2383.4060  DIHED      =       241.1876
>  1-4 NB =        88.2846  1-4 EEL =        80.2764  VDWAALS    =         2.2825
>  EELEC  =      -120.2662  EGB     =      -258.1236  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.561   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =687485.26  PRESS =     0.
>  Etot   =            NaN  EKtot   =    103828.5396  EPtot      =            NaN
>  BOND   =     47543.5379  ANGLE   =      2534.3473  DIHED      =       251.0303
>  1-4 NB =       103.3132  1-4 EEL =        90.9386  VDWAALS    =        -0.2497
>  EELEC  =      -122.1610  EGB     =      -282.2077  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.543   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =763558.25  PRESS =     0.
>  Etot   =            NaN  EKtot   =    115317.5813  EPtot      =            NaN
>  BOND   =     55699.0665  ANGLE   =      2714.5727  DIHED      =       249.0132
>  1-4 NB =       126.3614  1-4 EEL =       102.5500  VDWAALS    =         0.5377
>  EELEC  =      -122.4163  EGB     =      -300.6201  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.522   PlanPlane =     0.
> ===============================================================================
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =823061.50  PRESS =     0.
>  Etot   =            NaN  EKtot   =    124304.1532  EPtot      =            NaN
>  BOND   =     62107.9780  ANGLE   =      2799.5058  DIHED      =       222.7326
>  1-4 NB =       857.7898  1-4 EEL =       111.6344  VDWAALS    =         0.8251
>  EELEC  =      -121.7254  EGB     =      -314.0232  RESTRAINT  =            NaN
172c192
<  NMR restraints: Bond =    7.008   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
175,204d194
<  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =   372.16  PRESS =     0.
<  Etot   =        42.9998  EKtot   =        56.2057  EPtot      =       -13.2059
<  BOND   =        13.1670  ANGLE   =        17.7177  DIHED      =        38.3665
<  1-4 NB =        15.3285  1-4 EEL =       -12.3163  VDWAALS    =        -4.9904
<  EELEC  =       -94.5330  EGB     =       -66.2413  RESTRAINT  =        80.2955
<  EAMBER (non-restraint)  =       -93.5013
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.992   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.303   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =   374.81  PRESS =     0.
<  Etot   =        43.0478  EKtot   =        56.6065  EPtot      =       -13.5587
<  BOND   =        16.5870  ANGLE   =        15.3878  DIHED      =        38.5336
<  1-4 NB =        14.7565  1-4 EEL =       -12.8484  VDWAALS    =        -5.8221
<  EELEC  =       -93.8299  EGB     =       -66.3716  RESTRAINT  =        80.0484
<  EAMBER (non-restraint)  =       -93.6071
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.974   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.074   PlanPlane =     0.
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   347.75  PRESS =     0.
<  Etot   =        43.1928  EKtot   =        52.5194  EPtot      =        -9.3266
<  BOND   =        19.2374  ANGLE   =        17.9216  DIHED      =        38.7446
<  1-4 NB =        14.3112  1-4 EEL =       -13.4915  VDWAALS    =        -6.3438
<  EELEC  =       -93.0533  EGB     =       -66.4249  RESTRAINT  =        79.7720
<  EAMBER (non-restraint)  =       -89.0987
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =    72.818   PlanPlane =     0.
< ===============================================================================
206,211c196,200
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   252.82  PRESS =     0.
<  Etot   =        43.3963  EKtot   =        38.1832  EPtot      =         5.2131
<  BOND   =         9.1428  ANGLE   =        35.8784  DIHED      =        38.2526
<  1-4 NB =        16.9068  1-4 EEL =       -11.5188  VDWAALS    =        -3.0153
<  EELEC  =       -95.2595  EGB     =       -65.7802  RESTRAINT  =        80.6064
<  EAMBER (non-restraint)  =       -75.3932
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =574366.53  PRESS =     0.
>  Etot   =            NaN  EKtot   =     86744.6053  EPtot      =            NaN
>  BOND   =     25853.7521  ANGLE   =      1734.7880  DIHED      =       209.0518
>  1-4 NB =       325.7153  1-4 EEL =        58.9051  VDWAALS    =         2.4896
>  EELEC  =      -111.5082  EGB     =      -196.5484  RESTRAINT  =            NaN
213,214c202,203
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =    72.818   PlanPlane =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.502   PlanPlane =     0.
217,222c206,210
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =    94.49  PRESS =     0.
<  Etot   =         0.2935  EKtot   =        14.2708  EPtot      =        14.5608
<  BOND   =         5.0956  ANGLE   =        15.0053  DIHED      =         0.2373
<  1-4 NB =         1.6023  1-4 EEL =         1.0800  VDWAALS    =         1.9851
<  EELEC  =         1.0546  EGB     =         0.4560  RESTRAINT  =         0.4161
<  EAMBER (non-restraint)  =        14.1448
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =177640.93  PRESS =     0.
>  Etot   =         0.  EKtot   =     26828.5004  EPtot      =         0.
>  BOND   =     22402.3532  ANGLE   =       953.2110  DIHED      =        62.7263
>  1-4 NB =       412.7518  1-4 EEL =        38.4422  VDWAALS    =         4.0564
>  EELEC  =        10.0910  EGB     =        88.8177  RESTRAINT  =         0.
231,234c219,220
<   N9   RAN    1 -- *C2   RUN    2:   90.909  180.000   89.091   72.535 p
<  *N3   RAN    1 -- *C2   RUN    2:    6.520    5.000    1.520    6.935 d    0: 0
<                                        Total distance penalty:      6.935
<                                        Total planpoint angle penalty:     72.535
---
>   N9   RAN    1 -- *C2   RUN    2:   90.328  180.000   89.672   73.483 p
>                                        Total planpoint angle penalty:     73.483
---------------------------------------
possible FAILURE:  check dinuc_plpt_vs_t.dif
/amber10/test/plane_plane_restraint
2,10c2,10
<        1    90.035     6.532
<        2    90.045     6.532
<        3    90.079     6.532
<        4    90.137     6.531
<        5    90.216     6.530
<        6    90.317     6.528
<        7    90.438     6.527
<        8    90.578     6.525
<        9    90.735     6.523
---
>        1    90.036     6.529
>        2    90.089     6.529
>        3    90.183     6.527
>        4    90.237     6.525
>        5    90.268     6.522
>        6    90.281     6.521
>        7    90.292     6.519
>        8    90.304     6.518
>        9    90.317     6.517
---------------------------------------
possible FAILURE:  check mdout.dinucAU_pln.dif
/amber10/test/plane_plane_restraint
95,96c95,96
< R1 =   0. R2 =   5.000 R3 =   5.000 R4 = 505.000 RK2 =   3.000 RK3 =    3.000
<  Rcurr:    6.532  Rcurr-(R2+R3)/2:    1.532  MIN(Rcurr-R2,Rcurr-R3):    1.532
---
> R1 =   0. R2 =     NaN R3 =     NaN R4 = 500.000 RK2 =   3.000 RK3 =    3.000
>  Rcurr:    6.532  Rcurr-(R2+R3)/2:      NaN  MIN(Rcurr-R2,Rcurr-R3):      NaN
103,104c103,104
<  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =   204.89  PRESS =     0.
<  Etot   =       -28.4010  EKtot   =        30.9442  EPtot      =       -59.3452
---
>  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =131216.66  PRESS =     0.
>  Etot   =            NaN  EKtot   =     19817.2020  EPtot      =            NaN
107,108c107
<  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =         8.8951
<  EAMBER (non-restraint)  =       -68.2403
---
>  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =            NaN
110c109
<  NMR restraints: Bond =    7.042   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
113,198c112,188
<  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =   147.42  PRESS =     0.
<  Etot   =       -28.0290  EKtot   =        22.2643  EPtot      =       -50.2933
<  BOND   =         5.2230  ANGLE   =        51.9127  DIHED      =        38.0225
<  1-4 NB =        18.6245  1-4 EEL =       -10.3136  VDWAALS    =        -1.2456
<  EELEC  =       -96.1951  EGB     =       -65.2227  RESTRAINT  =         8.9011
<  EAMBER (non-restraint)  =       -59.1944
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.857
< ===============================================================================
<  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =   128.99  PRESS =     0.
<  Etot   =       -27.6899  EKtot   =        19.4807  EPtot      =       -47.1707
<  BOND   =         4.8375  ANGLE   =        55.2340  DIHED      =        38.1410
<  1-4 NB =        18.6687  1-4 EEL =       -10.6781  VDWAALS    =        -0.7615
<  EELEC  =       -96.1764  EGB     =       -65.3351  RESTRAINT  =         8.8992
<  EAMBER (non-restraint)  =       -56.0699
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.856
< ===============================================================================
<  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =   153.16  PRESS =     0.
<  Etot   =       -27.3904  EKtot   =        23.1309  EPtot      =       -50.5214
<  BOND   =         4.8077  ANGLE   =        52.6542  DIHED      =        38.2097
<  1-4 NB =        18.2648  1-4 EEL =       -10.9827  VDWAALS    =        -0.7870
<  EELEC  =       -96.0960  EGB     =       -65.4813  RESTRAINT  =         8.8892
<  EAMBER (non-restraint)  =       -59.4106
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.040   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.850
< ===============================================================================
<  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =   210.73  PRESS =     0.
<  Etot   =       -27.1193  EKtot   =        31.8264  EPtot      =       -58.9457
<  BOND   =         5.5613  ANGLE   =        45.0953  DIHED      =        38.2402
<  1-4 NB =        17.4933  1-4 EEL =       -11.2563  VDWAALS    =        -1.3626
<  EELEC  =       -95.9271  EGB     =       -65.6612  RESTRAINT  =         8.8714
<  EAMBER (non-restraint)  =       -67.8171
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.032   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.839
< ===============================================================================
<  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =   282.66  PRESS =     0.
<  Etot   =       -26.8387  EKtot   =        42.6898  EPtot      =       -69.5285
<  BOND   =         7.3942  ANGLE   =        34.8565  DIHED      =        38.2609
<  1-4 NB =        16.5438  1-4 EEL =       -11.5359  VDWAALS    =        -2.3857
<  EELEC  =       -95.6415  EGB     =       -65.8670  RESTRAINT  =         8.8461
<  EAMBER (non-restraint)  =       -78.3746
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.022   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.824
< ===============================================================================
<  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =   346.15  PRESS =     0.
<  Etot   =       -26.4812  EKtot   =        52.2779  EPtot      =       -78.7592
<  BOND   =        10.3322  ANGLE   =        24.9345  DIHED      =        38.3059
<  1-4 NB =        15.5979  1-4 EEL =       -11.8595  VDWAALS    =        -3.5835
<  EELEC  =       -95.2212  EGB     =       -66.0798  RESTRAINT  =         8.8143
<  EAMBER (non-restraint)  =       -87.5734
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.008   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.806
< ===============================================================================
<  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =   382.62  PRESS =     0.
<  Etot   =       -25.9891  EKtot   =        57.7859  EPtot      =       -83.7750
<  BOND   =        14.0473  ANGLE   =        18.0866  DIHED      =        38.3986
<  1-4 NB =        14.7612  1-4 EEL =       -12.2582  VDWAALS    =        -4.6438
<  EELEC  =       -94.6688  EGB     =       -66.2747  RESTRAINT  =         8.7768
<  EAMBER (non-restraint)  =       -92.5518
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.992   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.785
< ===============================================================================
<  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =   384.09  PRESS =     0.
<  Etot   =       -25.3642  EKtot   =        58.0072  EPtot      =       -83.3714
<  BOND   =        17.8859  ANGLE   =        15.9822  DIHED      =        38.5389
<  1-4 NB =        14.0643  1-4 EEL =       -12.7512  VDWAALS    =        -5.3913
<  EELEC  =       -94.0090  EGB     =       -66.4261  RESTRAINT  =         8.7350
<  EAMBER (non-restraint)  =       -92.1064
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.974   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.761
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   354.71  PRESS =     0.
<  Etot   =       -24.6622  EKtot   =        53.5703  EPtot      =       -78.2325
<  BOND   =        21.0364  ANGLE   =        18.7966  DIHED      =        38.7058
<  1-4 NB =        13.4949  1-4 EEL =       -13.3454  VDWAALS    =        -5.8236
<  EELEC  =       -93.2813  EGB     =       -66.5060  RESTRAINT  =         8.6900
<  EAMBER (non-restraint)  =       -86.9226
---
>  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =525005.10  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79289.7180  EPtot      =            NaN
>  BOND   =       771.8704  ANGLE   =       308.3351  DIHED      =       154.2798
>  1-4 NB =        55.3938  1-4 EEL =         8.3476  VDWAALS    =        -1.3825
>  EELEC  =       -98.0179  EGB     =       -75.9095  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.848
> ===============================================================================
>  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =527347.03  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79643.4122  EPtot      =            NaN
>  BOND   =      3223.0045  ANGLE   =       903.0135  DIHED      =       227.8859
>  1-4 NB =      1334.9783  1-4 EEL =        26.7629  VDWAALS    =         0.1650
>  EELEC  =       -99.9261  EGB     =      -107.7451  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.858
> ===============================================================================
>  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =537072.46  PRESS =     0.
>  Etot   =            NaN  EKtot   =     81112.2106  EPtot      =            NaN
>  BOND   =      8340.8615  ANGLE   =      1487.1373  DIHED      =       237.4591
>  1-4 NB =       414.2747  1-4 EEL =        46.6990  VDWAALS    =         7.0586
>  EELEC  =      -106.1940  EGB     =      -147.2637  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.859
> ===============================================================================
>  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =551664.00  PRESS =     0.
>  Etot   =            NaN  EKtot   =     83315.9207  EPtot      =            NaN
>  BOND   =     16481.2067  ANGLE   =      1953.4580  DIHED      =       233.7054
>  1-4 NB =       172.2570  1-4 EEL =        61.1529  VDWAALS    =        10.5932
>  EELEC  =      -111.6992  EGB     =      -187.7074  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.808
> ===============================================================================
>  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =576134.87  PRESS =     0.
>  Etot   =            NaN  EKtot   =     87011.6721  EPtot      =            NaN
>  BOND   =     26747.6250  ANGLE   =      2220.6666  DIHED      =       235.3600
>  1-4 NB =        86.2745  1-4 EEL =        70.5646  VDWAALS    =         7.1951
>  EELEC  =      -116.5079  EGB     =      -226.7399  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.812
> ===============================================================================
>  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =621120.15  PRESS =     0.
>  Etot   =            NaN  EKtot   =     93805.6438  EPtot      =            NaN
>  BOND   =     37616.8204  ANGLE   =      2383.4060  DIHED      =       241.1876
>  1-4 NB =        88.2846  1-4 EEL =        80.2764  VDWAALS    =         2.2825
>  EELEC  =      -120.2662  EGB     =      -258.1236  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.812
> ===============================================================================
>  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =687485.26  PRESS =     0.
>  Etot   =            NaN  EKtot   =    103828.5396  EPtot      =            NaN
>  BOND   =     47543.5379  ANGLE   =      2534.3473  DIHED      =       251.0303
>  1-4 NB =       103.3132  1-4 EEL =        90.9386  VDWAALS    =        -0.2497
>  EELEC  =      -122.1610  EGB     =      -282.2077  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.801
> ===============================================================================
>  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =763558.25  PRESS =     0.
>  Etot   =            NaN  EKtot   =    115317.5813  EPtot      =            NaN
>  BOND   =     55699.0665  ANGLE   =      2714.5727  DIHED      =       249.0132
>  1-4 NB =       126.3614  1-4 EEL =       102.5500  VDWAALS    =         0.5377
>  EELEC  =      -122.4163  EGB     =      -300.6201  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.782
> ===============================================================================
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =823061.50  PRESS =     0.
>  Etot   =            NaN  EKtot   =    124304.1532  EPtot      =            NaN
>  BOND   =     62107.9780  ANGLE   =      2799.5058  DIHED      =       222.7326
>  1-4 NB =       857.7898  1-4 EEL =       111.6344  VDWAALS    =         0.8251
>  EELEC  =      -121.7254  EGB     =      -314.0232  RESTRAINT  =            NaN
200,201c190,191
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.736
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.763
204,209c194,198
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   259.54  PRESS =     0.
<  Etot   =       -26.7965  EKtot   =        39.1978  EPtot      =       -65.9943
<  BOND   =         9.6675  ANGLE   =        36.0990  DIHED      =        38.2688
<  1-4 NB =        16.5739  1-4 EEL =       -11.4856  VDWAALS    =        -2.8114
<  EELEC  =       -95.3385  EGB     =       -65.7998  RESTRAINT  =         8.8318
<  EAMBER (non-restraint)  =       -74.8261
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =574366.53  PRESS =     0.
>  Etot   =            NaN  EKtot   =     86744.6053  EPtot      =            NaN
>  BOND   =     25853.7521  ANGLE   =      1734.7880  DIHED      =       209.0518
>  1-4 NB =       325.7153  1-4 EEL =        58.9051  VDWAALS    =         2.4896
>  EELEC  =      -111.5082  EGB     =      -196.5484  RESTRAINT  =            NaN
211,212c200,201
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.736
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.763
215,220c204,208
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =    96.98  PRESS =     0.
<  Etot   =         1.1273  EKtot   =        14.6468  EPtot      =        13.7021
<  BOND   =         5.6754  ANGLE   =        14.7641  DIHED      =         0.2297
<  1-4 NB =         1.8720  1-4 EEL =         1.0356  VDWAALS    =         1.8215
<  EELEC  =         0.9797  EGB     =         0.4795  RESTRAINT  =         0.0716
<  EAMBER (non-restraint)  =        13.6306
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =177640.93  PRESS =     0.
>  Etot   =         0.  EKtot   =     26828.5004  EPtot      =         0.
>  BOND   =     22402.3532  ANGLE   =       953.2110  DIHED      =        62.7263
>  1-4 NB =       412.7518  1-4 EEL =        38.4422  VDWAALS    =         4.0564
>  EELEC  =        10.0910  EGB     =        88.8177  RESTRAINT  =         0.
229,232c217,218
<   N9   RAN    1 --  N1   RUN    2:  166.327  180.000   13.673    1.709 n
<  *N3   RAN    1 -- *C2   RUN    2:    6.520    5.000    1.520    6.935 d    0: 0
<                                        Total distance penalty:      6.935
<                                        Total planplane angle  penalty:      1.709
---
>   N9   RAN    1 --  N1   RUN    2:  166.171  180.000   13.829    1.748 n
>                                        Total planplane angle  penalty:      1.748
---------------------------------------
possible FAILURE:  check dinuc_pln_vs_t.dif
/amber10/test/plane_plane_restraint
2,10c2,10
<        1   165.746     6.532
<        2   165.751     6.532
<        3   165.774     6.532
<        4   165.815     6.531
<        5   165.871     6.530
<        6   165.942     6.528
<        7   166.025     6.527
<        8   166.118     6.525
<        9   166.219     6.523
---
>        1   165.779     6.529
>        2   165.741     6.529
>        3   165.739     6.527
>        4   165.934     6.525
>        5   165.917     6.522
>        6   165.919     6.521
>        7   165.962     6.519
>        8   166.035     6.518
>        9   166.112     6.517
---------------------------------------
possible FAILURE:  check out.0.dif
/amber10/test/pheMTI
73c73
<   2.737821 -2.737821  1.109466  0.070800  0.007917
---
>   2.737821 -2.737821  1.109466  0.070800  0.007918
---------------------------------------
possible FAILURE:  check out.1.dif
/amber10/test/pheMTI
73c73
<   2.737821 -2.737821  1.109466  0.070800  0.007917
---
>   2.737821 -2.737821  1.109466  0.070800  0.007918
---------------------------------------
possible FAILURE:  check mdout.tip5p.dif
/amber10/test/tip5p
180,181d179
<  EKCMT  =         0.2952  VIRIAL  =         9.6699  VOLUME     =         0.0001
<                                                     Density    =         0.
---------------------------------------
possible FAILURE:  check mdout.dinucAU_plpt.dif
/amber10/test/plane_plane_restraint
97,98c97,98
< R1 =   0. R2 =   5.000 R3 =   5.000 R4 = 505.000 RK2 =   3.000 RK3 =    3.000
<  Rcurr:    6.532  Rcurr-(R2+R3)/2:    1.532  MIN(Rcurr-R2,Rcurr-R3):    1.532
---
> R1 =   0. R2 =     NaN R3 =     NaN R4 = 500.000 RK2 =   3.000 RK3 =    3.000
>  Rcurr:    6.532  Rcurr-(R2+R3)/2:      NaN  MIN(Rcurr-R2,Rcurr-R3):      NaN
105,106c105,106
<  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =   204.28  PRESS =     0.
<  Etot   =        43.5973  EKtot   =        30.8510  EPtot      =        12.7463
---
>  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =131216.66  PRESS =     0.
>  Etot   =            NaN  EKtot   =     19817.2020  EPtot      =            NaN
109,110c109
<  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =        80.9865
<  EAMBER (non-restraint)  =       -68.2403
---
>  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =            NaN
112c111
<  NMR restraints: Bond =    7.042   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
115,170c114,190
<  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =   145.31  PRESS =     0.
<  Etot   =        43.7541  EKtot   =        21.9459  EPtot      =        21.8082
<  BOND   =         5.2036  ANGLE   =        51.9126  DIHED      =        38.0183
<  1-4 NB =        18.6504  1-4 EEL =       -10.3119  VDWAALS    =        -1.2598
<  EELEC  =       -96.1914  EGB     =       -65.2232  RESTRAINT  =        81.0097
<  EAMBER (non-restraint)  =       -59.2015
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.965   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =   125.08  PRESS =     0.
<  Etot   =        43.7890  EKtot   =        18.8898  EPtot      =        24.8992
<  BOND   =         4.7841  ANGLE   =        55.2310  DIHED      =        38.1285
<  1-4 NB =        18.7433  1-4 EEL =       -10.6744  VDWAALS    =        -0.8038
<  EELEC  =       -96.1650  EGB     =       -65.3359  RESTRAINT  =        80.9913
<  EAMBER (non-restraint)  =       -56.0921
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.948   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =   147.24  PRESS =     0.
<  Etot   =        43.7020  EKtot   =        22.2375  EPtot      =        21.4646
<  BOND   =         4.7012  ANGLE   =        52.6400  DIHED      =        38.1859
<  1-4 NB =        18.4086  1-4 EEL =       -10.9787  VDWAALS    =        -0.8702
<  EELEC  =       -96.0719  EGB     =       -65.4816  RESTRAINT  =        80.9312
<  EAMBER (non-restraint)  =       -59.4666
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.040   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.891   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =   202.84  PRESS =     0.
<  Etot   =        43.5154  EKtot   =        30.6340  EPtot      =        12.8814
<  BOND   =         5.3680  ANGLE   =        45.0526  DIHED      =        38.2049
<  1-4 NB =        17.7238  1-4 EEL =       -11.2561  VDWAALS    =        -1.4982
<  EELEC  =       -95.8846  EGB     =       -65.6590  RESTRAINT  =        80.8300
<  EAMBER (non-restraint)  =       -67.9486
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.033   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.797   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =   273.13  PRESS =     0.
<  Etot   =        43.2812  EKtot   =        41.2493  EPtot      =         2.0319
<  BOND   =         7.0577  ANGLE   =        34.7549  DIHED      =        38.2175
<  1-4 NB =        16.8759  1-4 EEL =       -11.5462  VDWAALS    =        -2.5837
<  EELEC  =       -95.5742  EGB     =       -65.8590  RESTRAINT  =        80.6890
<  EAMBER (non-restraint)  =       -78.6570
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.022   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.667   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =   335.66  PRESS =     0.
<  Etot   =        43.0838  EKtot   =        50.6929  EPtot      =        -7.6091
<  BOND   =         9.7721  ANGLE   =        24.7283  DIHED      =        38.2622
<  1-4 NB =        16.0437  1-4 EEL =       -11.8888  VDWAALS    =        -3.8522
<  EELEC  =       -95.1227  EGB     =       -66.0617  RESTRAINT  =        80.5099
<  EAMBER (non-restraint)  =       -88.1191
---
>  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =525005.10  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79289.7180  EPtot      =            NaN
>  BOND   =       771.8704  ANGLE   =       308.3351  DIHED      =       154.2798
>  1-4 NB =        55.3938  1-4 EEL =         8.3476  VDWAALS    =        -1.3825
>  EELEC  =       -98.0179  EGB     =       -75.9095  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.962   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =527347.03  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79643.4122  EPtot      =            NaN
>  BOND   =      3223.0045  ANGLE   =       903.0135  DIHED      =       227.8859
>  1-4 NB =      1334.9783  1-4 EEL =        26.7629  VDWAALS    =         0.1650
>  EELEC  =       -99.9261  EGB     =      -107.7451  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.876   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =537072.46  PRESS =     0.
>  Etot   =            NaN  EKtot   =     81112.2106  EPtot      =            NaN
>  BOND   =      8340.8615  ANGLE   =      1487.1373  DIHED      =       237.4591
>  1-4 NB =       414.2747  1-4 EEL =        46.6990  VDWAALS    =         7.0586
>  EELEC  =      -106.1940  EGB     =      -147.2637  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.721   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =551664.00  PRESS =     0.
>  Etot   =            NaN  EKtot   =     83315.9207  EPtot      =            NaN
>  BOND   =     16481.2067  ANGLE   =      1953.4580  DIHED      =       233.7054
>  1-4 NB =       172.2570  1-4 EEL =        61.1529  VDWAALS    =        10.5932
>  EELEC  =      -111.6992  EGB     =      -187.7074  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.633   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =576134.87  PRESS =     0.
>  Etot   =            NaN  EKtot   =     87011.6721  EPtot      =            NaN
>  BOND   =     26747.6250  ANGLE   =      2220.6666  DIHED      =       235.3600
>  1-4 NB =        86.2745  1-4 EEL =        70.5646  VDWAALS    =         7.1951
>  EELEC  =      -116.5079  EGB     =      -226.7399  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.582   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =621120.15  PRESS =     0.
>  Etot   =            NaN  EKtot   =     93805.6438  EPtot      =            NaN
>  BOND   =     37616.8204  ANGLE   =      2383.4060  DIHED      =       241.1876
>  1-4 NB =        88.2846  1-4 EEL =        80.2764  VDWAALS    =         2.2825
>  EELEC  =      -120.2662  EGB     =      -258.1236  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.561   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =687485.26  PRESS =     0.
>  Etot   =            NaN  EKtot   =    103828.5396  EPtot      =            NaN
>  BOND   =     47543.5379  ANGLE   =      2534.3473  DIHED      =       251.0303
>  1-4 NB =       103.3132  1-4 EEL =        90.9386  VDWAALS    =        -0.2497
>  EELEC  =      -122.1610  EGB     =      -282.2077  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.543   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =763558.25  PRESS =     0.
>  Etot   =            NaN  EKtot   =    115317.5813  EPtot      =            NaN
>  BOND   =     55699.0665  ANGLE   =      2714.5727  DIHED      =       249.0132
>  1-4 NB =       126.3614  1-4 EEL =       102.5500  VDWAALS    =         0.5377
>  EELEC  =      -122.4163  EGB     =      -300.6201  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.522   PlanPlane =     0.
> ===============================================================================
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =823061.50  PRESS =     0.
>  Etot   =            NaN  EKtot   =    124304.1532  EPtot      =            NaN
>  BOND   =     62107.9780  ANGLE   =      2799.5058  DIHED      =       222.7326
>  1-4 NB =       857.7898  1-4 EEL =       111.6344  VDWAALS    =         0.8251
>  EELEC  =      -121.7254  EGB     =      -314.0232  RESTRAINT  =            NaN
172c192
<  NMR restraints: Bond =    7.008   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
175,204d194
<  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =   372.16  PRESS =     0.
<  Etot   =        42.9998  EKtot   =        56.2057  EPtot      =       -13.2059
<  BOND   =        13.1670  ANGLE   =        17.7177  DIHED      =        38.3665
<  1-4 NB =        15.3285  1-4 EEL =       -12.3163  VDWAALS    =        -4.9904
<  EELEC  =       -94.5330  EGB     =       -66.2413  RESTRAINT  =        80.2955
<  EAMBER (non-restraint)  =       -93.5013
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.992   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.303   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =   374.81  PRESS =     0.
<  Etot   =        43.0478  EKtot   =        56.6065  EPtot      =       -13.5587
<  BOND   =        16.5870  ANGLE   =        15.3878  DIHED      =        38.5336
<  1-4 NB =        14.7565  1-4 EEL =       -12.8484  VDWAALS    =        -5.8221
<  EELEC  =       -93.8299  EGB     =       -66.3716  RESTRAINT  =        80.0484
<  EAMBER (non-restraint)  =       -93.6071
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.974   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.074   PlanPlane =     0.
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   347.75  PRESS =     0.
<  Etot   =        43.1928  EKtot   =        52.5194  EPtot      =        -9.3266
<  BOND   =        19.2374  ANGLE   =        17.9216  DIHED      =        38.7446
<  1-4 NB =        14.3112  1-4 EEL =       -13.4915  VDWAALS    =        -6.3438
<  EELEC  =       -93.0533  EGB     =       -66.4249  RESTRAINT  =        79.7720
<  EAMBER (non-restraint)  =       -89.0987
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =    72.818   PlanPlane =     0.
< ===============================================================================
206,211c196,200
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   252.82  PRESS =     0.
<  Etot   =        43.3963  EKtot   =        38.1832  EPtot      =         5.2131
<  BOND   =         9.1428  ANGLE   =        35.8784  DIHED      =        38.2526
<  1-4 NB =        16.9068  1-4 EEL =       -11.5188  VDWAALS    =        -3.0153
<  EELEC  =       -95.2595  EGB     =       -65.7802  RESTRAINT  =        80.6064
<  EAMBER (non-restraint)  =       -75.3932
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =574366.53  PRESS =     0.
>  Etot   =            NaN  EKtot   =     86744.6053  EPtot      =            NaN
>  BOND   =     25853.7521  ANGLE   =      1734.7880  DIHED      =       209.0518
>  1-4 NB =       325.7153  1-4 EEL =        58.9051  VDWAALS    =         2.4896
>  EELEC  =      -111.5082  EGB     =      -196.5484  RESTRAINT  =            NaN
213,214c202,203
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =    72.818   PlanPlane =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.502   PlanPlane =     0.
217,222c206,210
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =    94.49  PRESS =     0.
<  Etot   =         0.2935  EKtot   =        14.2708  EPtot      =        14.5608
<  BOND   =         5.0956  ANGLE   =        15.0053  DIHED      =         0.2373
<  1-4 NB =         1.6023  1-4 EEL =         1.0800  VDWAALS    =         1.9851
<  EELEC  =         1.0546  EGB     =         0.4560  RESTRAINT  =         0.4161
<  EAMBER (non-restraint)  =        14.1448
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =177640.93  PRESS =     0.
>  Etot   =         0.  EKtot   =     26828.5004  EPtot      =         0.
>  BOND   =     22402.3532  ANGLE   =       953.2110  DIHED      =        62.7263
>  1-4 NB =       412.7518  1-4 EEL =        38.4422  VDWAALS    =         4.0564
>  EELEC  =        10.0910  EGB     =        88.8177  RESTRAINT  =         0.
231,234c219,220
<   N9   RAN    1 -- *C2   RUN    2:   90.909  180.000   89.091   72.535 p
<  *N3   RAN    1 -- *C2   RUN    2:    6.520    5.000    1.520    6.935 d    0: 0
<                                        Total distance penalty:      6.935
<                                        Total planpoint angle penalty:     72.535
---
>   N9   RAN    1 -- *C2   RUN    2:   90.328  180.000   89.672   73.483 p
>                                        Total planpoint angle penalty:     73.483
---------------------------------------
possible FAILURE:  check dinuc_plpt_vs_t.dif
/amber10/test/plane_plane_restraint
2,10c2,10
<        1    90.035     6.532
<        2    90.045     6.532
<        3    90.079     6.532
<        4    90.137     6.531
<        5    90.216     6.530
<        6    90.317     6.528
<        7    90.438     6.527
<        8    90.578     6.525
<        9    90.735     6.523
---
>        1    90.036     6.529
>        2    90.089     6.529
>        3    90.183     6.527
>        4    90.237     6.525
>        5    90.268     6.522
>        6    90.281     6.521
>        7    90.292     6.519
>        8    90.304     6.518
>        9    90.317     6.517
---------------------------------------
possible FAILURE:  check mdout.dinucAU_pln.dif
/amber10/test/plane_plane_restraint
95,96c95,96
< R1 =   0. R2 =   5.000 R3 =   5.000 R4 = 505.000 RK2 =   3.000 RK3 =    3.000
<  Rcurr:    6.532  Rcurr-(R2+R3)/2:    1.532  MIN(Rcurr-R2,Rcurr-R3):    1.532
---
> R1 =   0. R2 =     NaN R3 =     NaN R4 = 500.000 RK2 =   3.000 RK3 =    3.000
>  Rcurr:    6.532  Rcurr-(R2+R3)/2:      NaN  MIN(Rcurr-R2,Rcurr-R3):      NaN
103,104c103,104
<  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =   204.89  PRESS =     0.
<  Etot   =       -28.4010  EKtot   =        30.9442  EPtot      =       -59.3452
---
>  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =131216.66  PRESS =     0.
>  Etot   =            NaN  EKtot   =     19817.2020  EPtot      =            NaN
107,108c107
<  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =         8.8951
<  EAMBER (non-restraint)  =       -68.2403
---
>  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =            NaN
110c109
<  NMR restraints: Bond =    7.042   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
113,198c112,188
<  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =   147.42  PRESS =     0.
<  Etot   =       -28.0290  EKtot   =        22.2643  EPtot      =       -50.2933
<  BOND   =         5.2230  ANGLE   =        51.9127  DIHED      =        38.0225
<  1-4 NB =        18.6245  1-4 EEL =       -10.3136  VDWAALS    =        -1.2456
<  EELEC  =       -96.1951  EGB     =       -65.2227  RESTRAINT  =         8.9011
<  EAMBER (non-restraint)  =       -59.1944
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.857
< ===============================================================================
<  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =   128.99  PRESS =     0.
<  Etot   =       -27.6899  EKtot   =        19.4807  EPtot      =       -47.1707
<  BOND   =         4.8375  ANGLE   =        55.2340  DIHED      =        38.1410
<  1-4 NB =        18.6687  1-4 EEL =       -10.6781  VDWAALS    =        -0.7615
<  EELEC  =       -96.1764  EGB     =       -65.3351  RESTRAINT  =         8.8992
<  EAMBER (non-restraint)  =       -56.0699
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.856
< ===============================================================================
<  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =   153.16  PRESS =     0.
<  Etot   =       -27.3904  EKtot   =        23.1309  EPtot      =       -50.5214
<  BOND   =         4.8077  ANGLE   =        52.6542  DIHED      =        38.2097
<  1-4 NB =        18.2648  1-4 EEL =       -10.9827  VDWAALS    =        -0.7870
<  EELEC  =       -96.0960  EGB     =       -65.4813  RESTRAINT  =         8.8892
<  EAMBER (non-restraint)  =       -59.4106
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.040   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.850
< ===============================================================================
<  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =   210.73  PRESS =     0.
<  Etot   =       -27.1193  EKtot   =        31.8264  EPtot      =       -58.9457
<  BOND   =         5.5613  ANGLE   =        45.0953  DIHED      =        38.2402
<  1-4 NB =        17.4933  1-4 EEL =       -11.2563  VDWAALS    =        -1.3626
<  EELEC  =       -95.9271  EGB     =       -65.6612  RESTRAINT  =         8.8714
<  EAMBER (non-restraint)  =       -67.8171
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.032   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.839
< ===============================================================================
<  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =   282.66  PRESS =     0.
<  Etot   =       -26.8387  EKtot   =        42.6898  EPtot      =       -69.5285
<  BOND   =         7.3942  ANGLE   =        34.8565  DIHED      =        38.2609
<  1-4 NB =        16.5438  1-4 EEL =       -11.5359  VDWAALS    =        -2.3857
<  EELEC  =       -95.6415  EGB     =       -65.8670  RESTRAINT  =         8.8461
<  EAMBER (non-restraint)  =       -78.3746
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.022   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.824
< ===============================================================================
<  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =   346.15  PRESS =     0.
<  Etot   =       -26.4812  EKtot   =        52.2779  EPtot      =       -78.7592
<  BOND   =        10.3322  ANGLE   =        24.9345  DIHED      =        38.3059
<  1-4 NB =        15.5979  1-4 EEL =       -11.8595  VDWAALS    =        -3.5835
<  EELEC  =       -95.2212  EGB     =       -66.0798  RESTRAINT  =         8.8143
<  EAMBER (non-restraint)  =       -87.5734
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.008   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.806
< ===============================================================================
<  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =   382.62  PRESS =     0.
<  Etot   =       -25.9891  EKtot   =        57.7859  EPtot      =       -83.7750
<  BOND   =        14.0473  ANGLE   =        18.0866  DIHED      =        38.3986
<  1-4 NB =        14.7612  1-4 EEL =       -12.2582  VDWAALS    =        -4.6438
<  EELEC  =       -94.6688  EGB     =       -66.2747  RESTRAINT  =         8.7768
<  EAMBER (non-restraint)  =       -92.5518
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.992   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.785
< ===============================================================================
<  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =   384.09  PRESS =     0.
<  Etot   =       -25.3642  EKtot   =        58.0072  EPtot      =       -83.3714
<  BOND   =        17.8859  ANGLE   =        15.9822  DIHED      =        38.5389
<  1-4 NB =        14.0643  1-4 EEL =       -12.7512  VDWAALS    =        -5.3913
<  EELEC  =       -94.0090  EGB     =       -66.4261  RESTRAINT  =         8.7350
<  EAMBER (non-restraint)  =       -92.1064
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.974   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.761
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   354.71  PRESS =     0.
<  Etot   =       -24.6622  EKtot   =        53.5703  EPtot      =       -78.2325
<  BOND   =        21.0364  ANGLE   =        18.7966  DIHED      =        38.7058
<  1-4 NB =        13.4949  1-4 EEL =       -13.3454  VDWAALS    =        -5.8236
<  EELEC  =       -93.2813  EGB     =       -66.5060  RESTRAINT  =         8.6900
<  EAMBER (non-restraint)  =       -86.9226
---
>  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =525005.10  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79289.7180  EPtot      =            NaN
>  BOND   =       771.8704  ANGLE   =       308.3351  DIHED      =       154.2798
>  1-4 NB =        55.3938  1-4 EEL =         8.3476  VDWAALS    =        -1.3825
>  EELEC  =       -98.0179  EGB     =       -75.9095  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.848
> ===============================================================================
>  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =527347.03  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79643.4122  EPtot      =            NaN
>  BOND   =      3223.0045  ANGLE   =       903.0135  DIHED      =       227.8859
>  1-4 NB =      1334.9783  1-4 EEL =        26.7629  VDWAALS    =         0.1650
>  EELEC  =       -99.9261  EGB     =      -107.7451  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.858
> ===============================================================================
>  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =537072.46  PRESS =     0.
>  Etot   =            NaN  EKtot   =     81112.2106  EPtot      =            NaN
>  BOND   =      8340.8615  ANGLE   =      1487.1373  DIHED      =       237.4591
>  1-4 NB =       414.2747  1-4 EEL =        46.6990  VDWAALS    =         7.0586
>  EELEC  =      -106.1940  EGB     =      -147.2637  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.859
> ===============================================================================
>  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =551664.00  PRESS =     0.
>  Etot   =            NaN  EKtot   =     83315.9207  EPtot      =            NaN
>  BOND   =     16481.2067  ANGLE   =      1953.4580  DIHED      =       233.7054
>  1-4 NB =       172.2570  1-4 EEL =        61.1529  VDWAALS    =        10.5932
>  EELEC  =      -111.6992  EGB     =      -187.7074  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.808
> ===============================================================================
>  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =576134.87  PRESS =     0.
>  Etot   =            NaN  EKtot   =     87011.6721  EPtot      =            NaN
>  BOND   =     26747.6250  ANGLE   =      2220.6666  DIHED      =       235.3600
>  1-4 NB =        86.2745  1-4 EEL =        70.5646  VDWAALS    =         7.1951
>  EELEC  =      -116.5079  EGB     =      -226.7399  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.812
> ===============================================================================
>  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =621120.15  PRESS =     0.
>  Etot   =            NaN  EKtot   =     93805.6438  EPtot      =            NaN
>  BOND   =     37616.8204  ANGLE   =      2383.4060  DIHED      =       241.1876
>  1-4 NB =        88.2846  1-4 EEL =        80.2764  VDWAALS    =         2.2825
>  EELEC  =      -120.2662  EGB     =      -258.1236  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.812
> ===============================================================================
>  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =687485.26  PRESS =     0.
>  Etot   =            NaN  EKtot   =    103828.5396  EPtot      =            NaN
>  BOND   =     47543.5379  ANGLE   =      2534.3473  DIHED      =       251.0303
>  1-4 NB =       103.3132  1-4 EEL =        90.9386  VDWAALS    =        -0.2497
>  EELEC  =      -122.1610  EGB     =      -282.2077  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.801
> ===============================================================================
>  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =763558.25  PRESS =     0.
>  Etot   =            NaN  EKtot   =    115317.5813  EPtot      =            NaN
>  BOND   =     55699.0665  ANGLE   =      2714.5727  DIHED      =       249.0132
>  1-4 NB =       126.3614  1-4 EEL =       102.5500  VDWAALS    =         0.5377
>  EELEC  =      -122.4163  EGB     =      -300.6201  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.782
> ===============================================================================
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =823061.50  PRESS =     0.
>  Etot   =            NaN  EKtot   =    124304.1532  EPtot      =            NaN
>  BOND   =     62107.9780  ANGLE   =      2799.5058  DIHED      =       222.7326
>  1-4 NB =       857.7898  1-4 EEL =       111.6344  VDWAALS    =         0.8251
>  EELEC  =      -121.7254  EGB     =      -314.0232  RESTRAINT  =            NaN
200,201c190,191
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.736
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.763
204,209c194,198
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   259.54  PRESS =     0.
<  Etot   =       -26.7965  EKtot   =        39.1978  EPtot      =       -65.9943
<  BOND   =         9.6675  ANGLE   =        36.0990  DIHED      =        38.2688
<  1-4 NB =        16.5739  1-4 EEL =       -11.4856  VDWAALS    =        -2.8114
<  EELEC  =       -95.3385  EGB     =       -65.7998  RESTRAINT  =         8.8318
<  EAMBER (non-restraint)  =       -74.8261
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =574366.53  PRESS =     0.
>  Etot   =            NaN  EKtot   =     86744.6053  EPtot      =            NaN
>  BOND   =     25853.7521  ANGLE   =      1734.7880  DIHED      =       209.0518
>  1-4 NB =       325.7153  1-4 EEL =        58.9051  VDWAALS    =         2.4896
>  EELEC  =      -111.5082  EGB     =      -196.5484  RESTRAINT  =            NaN
211,212c200,201
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.736
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.763
215,220c204,208
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =    96.98  PRESS =     0.
<  Etot   =         1.1273  EKtot   =        14.6468  EPtot      =        13.7021
<  BOND   =         5.6754  ANGLE   =        14.7641  DIHED      =         0.2297
<  1-4 NB =         1.8720  1-4 EEL =         1.0356  VDWAALS    =         1.8215
<  EELEC  =         0.9797  EGB     =         0.4795  RESTRAINT  =         0.0716
<  EAMBER (non-restraint)  =        13.6306
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =177640.93  PRESS =     0.
>  Etot   =         0.  EKtot   =     26828.5004  EPtot      =         0.
>  BOND   =     22402.3532  ANGLE   =       953.2110  DIHED      =        62.7263
>  1-4 NB =       412.7518  1-4 EEL =        38.4422  VDWAALS    =         4.0564
>  EELEC  =        10.0910  EGB     =        88.8177  RESTRAINT  =         0.
229,232c217,218
<   N9   RAN    1 --  N1   RUN    2:  166.327  180.000   13.673    1.709 n
<  *N3   RAN    1 -- *C2   RUN    2:    6.520    5.000    1.520    6.935 d    0: 0
<                                        Total distance penalty:      6.935
<                                        Total planplane angle  penalty:      1.709
---
>   N9   RAN    1 --  N1   RUN    2:  166.171  180.000   13.829    1.748 n
>                                        Total planplane angle  penalty:      1.748
---------------------------------------
possible FAILURE:  check dinuc_pln_vs_t.dif
/amber10/test/plane_plane_restraint
2,10c2,10
<        1   165.746     6.532
<        2   165.751     6.532
<        3   165.774     6.532
<        4   165.815     6.531
<        5   165.871     6.530
<        6   165.942     6.528
<        7   166.025     6.527
<        8   166.118     6.525
<        9   166.219     6.523
---
>        1   165.779     6.529
>        2   165.741     6.529
>        3   165.739     6.527
>        4   165.934     6.525
>        5   165.917     6.522
>        6   165.919     6.521
>        7   165.962     6.519
>        8   166.035     6.518
>        9   166.112     6.517
---------------------------------------
possible FAILURE:  check mdout.tip5p.dif
/amber10/test/tip5p
180,181d179
<  EKCMT  =         0.2952  VIRIAL  =         9.6699  VOLUME     =         0.0001
<                                                     Density    =         0.
---------------------------------------
possible FAILURE:  check mdout.dinucAU_plpt.dif
/amber10/test/plane_plane_restraint
97,98c97,98
< R1 =   0. R2 =   5.000 R3 =   5.000 R4 = 505.000 RK2 =   3.000 RK3 =    3.000
<  Rcurr:    6.532  Rcurr-(R2+R3)/2:    1.532  MIN(Rcurr-R2,Rcurr-R3):    1.532
---
> R1 =   0. R2 =     NaN R3 =     NaN R4 = 500.000 RK2 =   3.000 RK3 =    3.000
>  Rcurr:    6.532  Rcurr-(R2+R3)/2:      NaN  MIN(Rcurr-R2,Rcurr-R3):      NaN
105,106c105,106
<  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =   204.28  PRESS =     0.
<  Etot   =        43.5973  EKtot   =        30.8510  EPtot      =        12.7463
---
>  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =131216.66  PRESS =     0.
>  Etot   =            NaN  EKtot   =     19817.2020  EPtot      =            NaN
109,110c109
<  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =        80.9865
<  EAMBER (non-restraint)  =       -68.2403
---
>  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =            NaN
112c111
<  NMR restraints: Bond =    7.042   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
115,170c114,190
<  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =   145.31  PRESS =     0.
<  Etot   =        43.7541  EKtot   =        21.9459  EPtot      =        21.8082
<  BOND   =         5.2036  ANGLE   =        51.9126  DIHED      =        38.0183
<  1-4 NB =        18.6504  1-4 EEL =       -10.3119  VDWAALS    =        -1.2598
<  EELEC  =       -96.1914  EGB     =       -65.2232  RESTRAINT  =        81.0097
<  EAMBER (non-restraint)  =       -59.2015
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.965   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =   125.08  PRESS =     0.
<  Etot   =        43.7890  EKtot   =        18.8898  EPtot      =        24.8992
<  BOND   =         4.7841  ANGLE   =        55.2310  DIHED      =        38.1285
<  1-4 NB =        18.7433  1-4 EEL =       -10.6744  VDWAALS    =        -0.8038
<  EELEC  =       -96.1650  EGB     =       -65.3359  RESTRAINT  =        80.9913
<  EAMBER (non-restraint)  =       -56.0921
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.948   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =   147.24  PRESS =     0.
<  Etot   =        43.7020  EKtot   =        22.2375  EPtot      =        21.4646
<  BOND   =         4.7012  ANGLE   =        52.6400  DIHED      =        38.1859
<  1-4 NB =        18.4086  1-4 EEL =       -10.9787  VDWAALS    =        -0.8702
<  EELEC  =       -96.0719  EGB     =       -65.4816  RESTRAINT  =        80.9312
<  EAMBER (non-restraint)  =       -59.4666
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.040   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.891   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =   202.84  PRESS =     0.
<  Etot   =        43.5154  EKtot   =        30.6340  EPtot      =        12.8814
<  BOND   =         5.3680  ANGLE   =        45.0526  DIHED      =        38.2049
<  1-4 NB =        17.7238  1-4 EEL =       -11.2561  VDWAALS    =        -1.4982
<  EELEC  =       -95.8846  EGB     =       -65.6590  RESTRAINT  =        80.8300
<  EAMBER (non-restraint)  =       -67.9486
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.033   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.797   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =   273.13  PRESS =     0.
<  Etot   =        43.2812  EKtot   =        41.2493  EPtot      =         2.0319
<  BOND   =         7.0577  ANGLE   =        34.7549  DIHED      =        38.2175
<  1-4 NB =        16.8759  1-4 EEL =       -11.5462  VDWAALS    =        -2.5837
<  EELEC  =       -95.5742  EGB     =       -65.8590  RESTRAINT  =        80.6890
<  EAMBER (non-restraint)  =       -78.6570
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.022   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.667   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =   335.66  PRESS =     0.
<  Etot   =        43.0838  EKtot   =        50.6929  EPtot      =        -7.6091
<  BOND   =         9.7721  ANGLE   =        24.7283  DIHED      =        38.2622
<  1-4 NB =        16.0437  1-4 EEL =       -11.8888  VDWAALS    =        -3.8522
<  EELEC  =       -95.1227  EGB     =       -66.0617  RESTRAINT  =        80.5099
<  EAMBER (non-restraint)  =       -88.1191
---
>  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =525005.10  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79289.7180  EPtot      =            NaN
>  BOND   =       771.8704  ANGLE   =       308.3351  DIHED      =       154.2798
>  1-4 NB =        55.3938  1-4 EEL =         8.3476  VDWAALS    =        -1.3825
>  EELEC  =       -98.0179  EGB     =       -75.9095  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.962   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =527347.03  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79643.4122  EPtot      =            NaN
>  BOND   =      3223.0045  ANGLE   =       903.0135  DIHED      =       227.8859
>  1-4 NB =      1334.9783  1-4 EEL =        26.7629  VDWAALS    =         0.1650
>  EELEC  =       -99.9261  EGB     =      -107.7451  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.876   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =537072.46  PRESS =     0.
>  Etot   =            NaN  EKtot   =     81112.2106  EPtot      =            NaN
>  BOND   =      8340.8615  ANGLE   =      1487.1373  DIHED      =       237.4591
>  1-4 NB =       414.2747  1-4 EEL =        46.6990  VDWAALS    =         7.0586
>  EELEC  =      -106.1940  EGB     =      -147.2637  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.721   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =551664.00  PRESS =     0.
>  Etot   =            NaN  EKtot   =     83315.9207  EPtot      =            NaN
>  BOND   =     16481.2067  ANGLE   =      1953.4580  DIHED      =       233.7054
>  1-4 NB =       172.2570  1-4 EEL =        61.1529  VDWAALS    =        10.5932
>  EELEC  =      -111.6992  EGB     =      -187.7074  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.633   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =576134.87  PRESS =     0.
>  Etot   =            NaN  EKtot   =     87011.6721  EPtot      =            NaN
>  BOND   =     26747.6250  ANGLE   =      2220.6666  DIHED      =       235.3600
>  1-4 NB =        86.2745  1-4 EEL =        70.5646  VDWAALS    =         7.1951
>  EELEC  =      -116.5079  EGB     =      -226.7399  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.582   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =621120.15  PRESS =     0.
>  Etot   =            NaN  EKtot   =     93805.6438  EPtot      =            NaN
>  BOND   =     37616.8204  ANGLE   =      2383.4060  DIHED      =       241.1876
>  1-4 NB =        88.2846  1-4 EEL =        80.2764  VDWAALS    =         2.2825
>  EELEC  =      -120.2662  EGB     =      -258.1236  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.561   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =687485.26  PRESS =     0.
>  Etot   =            NaN  EKtot   =    103828.5396  EPtot      =            NaN
>  BOND   =     47543.5379  ANGLE   =      2534.3473  DIHED      =       251.0303
>  1-4 NB =       103.3132  1-4 EEL =        90.9386  VDWAALS    =        -0.2497
>  EELEC  =      -122.1610  EGB     =      -282.2077  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.543   PlanPlane =     0.
> ===============================================================================
>  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =763558.25  PRESS =     0.
>  Etot   =            NaN  EKtot   =    115317.5813  EPtot      =            NaN
>  BOND   =     55699.0665  ANGLE   =      2714.5727  DIHED      =       249.0132
>  1-4 NB =       126.3614  1-4 EEL =       102.5500  VDWAALS    =         0.5377
>  EELEC  =      -122.4163  EGB     =      -300.6201  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.522   PlanPlane =     0.
> ===============================================================================
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =823061.50  PRESS =     0.
>  Etot   =            NaN  EKtot   =    124304.1532  EPtot      =            NaN
>  BOND   =     62107.9780  ANGLE   =      2799.5058  DIHED      =       222.7326
>  1-4 NB =       857.7898  1-4 EEL =       111.6344  VDWAALS    =         0.8251
>  EELEC  =      -121.7254  EGB     =      -314.0232  RESTRAINT  =            NaN
172c192
<  NMR restraints: Bond =    7.008   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
175,204d194
<  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =   372.16  PRESS =     0.
<  Etot   =        42.9998  EKtot   =        56.2057  EPtot      =       -13.2059
<  BOND   =        13.1670  ANGLE   =        17.7177  DIHED      =        38.3665
<  1-4 NB =        15.3285  1-4 EEL =       -12.3163  VDWAALS    =        -4.9904
<  EELEC  =       -94.5330  EGB     =       -66.2413  RESTRAINT  =        80.2955
<  EAMBER (non-restraint)  =       -93.5013
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.992   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.303   PlanPlane =     0.
< ===============================================================================
<  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =   374.81  PRESS =     0.
<  Etot   =        43.0478  EKtot   =        56.6065  EPtot      =       -13.5587
<  BOND   =        16.5870  ANGLE   =        15.3878  DIHED      =        38.5336
<  1-4 NB =        14.7565  1-4 EEL =       -12.8484  VDWAALS    =        -5.8221
<  EELEC  =       -93.8299  EGB     =       -66.3716  RESTRAINT  =        80.0484
<  EAMBER (non-restraint)  =       -93.6071
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.974   Angle =     0.   Torsion =     0.
<                : PlanPoint =    73.074   PlanPlane =     0.
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   347.75  PRESS =     0.
<  Etot   =        43.1928  EKtot   =        52.5194  EPtot      =        -9.3266
<  BOND   =        19.2374  ANGLE   =        17.9216  DIHED      =        38.7446
<  1-4 NB =        14.3112  1-4 EEL =       -13.4915  VDWAALS    =        -6.3438
<  EELEC  =       -93.0533  EGB     =       -66.4249  RESTRAINT  =        79.7720
<  EAMBER (non-restraint)  =       -89.0987
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =    72.818   PlanPlane =     0.
< ===============================================================================
206,211c196,200
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   252.82  PRESS =     0.
<  Etot   =        43.3963  EKtot   =        38.1832  EPtot      =         5.2131
<  BOND   =         9.1428  ANGLE   =        35.8784  DIHED      =        38.2526
<  1-4 NB =        16.9068  1-4 EEL =       -11.5188  VDWAALS    =        -3.0153
<  EELEC  =       -95.2595  EGB     =       -65.7802  RESTRAINT  =        80.6064
<  EAMBER (non-restraint)  =       -75.3932
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =574366.53  PRESS =     0.
>  Etot   =            NaN  EKtot   =     86744.6053  EPtot      =            NaN
>  BOND   =     25853.7521  ANGLE   =      1734.7880  DIHED      =       209.0518
>  1-4 NB =       325.7153  1-4 EEL =        58.9051  VDWAALS    =         2.4896
>  EELEC  =      -111.5082  EGB     =      -196.5484  RESTRAINT  =            NaN
213,214c202,203
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =    72.818   PlanPlane =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =    73.502   PlanPlane =     0.
217,222c206,210
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =    94.49  PRESS =     0.
<  Etot   =         0.2935  EKtot   =        14.2708  EPtot      =        14.5608
<  BOND   =         5.0956  ANGLE   =        15.0053  DIHED      =         0.2373
<  1-4 NB =         1.6023  1-4 EEL =         1.0800  VDWAALS    =         1.9851
<  EELEC  =         1.0546  EGB     =         0.4560  RESTRAINT  =         0.4161
<  EAMBER (non-restraint)  =        14.1448
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =177640.93  PRESS =     0.
>  Etot   =         0.  EKtot   =     26828.5004  EPtot      =         0.
>  BOND   =     22402.3532  ANGLE   =       953.2110  DIHED      =        62.7263
>  1-4 NB =       412.7518  1-4 EEL =        38.4422  VDWAALS    =         4.0564
>  EELEC  =        10.0910  EGB     =        88.8177  RESTRAINT  =         0.
231,234c219,220
<   N9   RAN    1 -- *C2   RUN    2:   90.909  180.000   89.091   72.535 p
<  *N3   RAN    1 -- *C2   RUN    2:    6.520    5.000    1.520    6.935 d    0: 0
<                                        Total distance penalty:      6.935
<                                        Total planpoint angle penalty:     72.535
---
>   N9   RAN    1 -- *C2   RUN    2:   90.328  180.000   89.672   73.483 p
>                                        Total planpoint angle penalty:     73.483
---------------------------------------
possible FAILURE:  check dinuc_plpt_vs_t.dif
/amber10/test/plane_plane_restraint
2,10c2,10
<        1    90.035     6.532
<        2    90.045     6.532
<        3    90.079     6.532
<        4    90.137     6.531
<        5    90.216     6.530
<        6    90.317     6.528
<        7    90.438     6.527
<        8    90.578     6.525
<        9    90.735     6.523
---
>        1    90.036     6.529
>        2    90.089     6.529
>        3    90.183     6.527
>        4    90.237     6.525
>        5    90.268     6.522
>        6    90.281     6.521
>        7    90.292     6.519
>        8    90.304     6.518
>        9    90.317     6.517
---------------------------------------
possible FAILURE:  check mdout.dinucAU_pln.dif
/amber10/test/plane_plane_restraint
95,96c95,96
< R1 =   0. R2 =   5.000 R3 =   5.000 R4 = 505.000 RK2 =   3.000 RK3 =    3.000
<  Rcurr:    6.532  Rcurr-(R2+R3)/2:    1.532  MIN(Rcurr-R2,Rcurr-R3):    1.532
---
> R1 =   0. R2 =     NaN R3 =     NaN R4 = 500.000 RK2 =   3.000 RK3 =    3.000
>  Rcurr:    6.532  Rcurr-(R2+R3)/2:      NaN  MIN(Rcurr-R2,Rcurr-R3):      NaN
103,104c103,104
<  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =   204.89  PRESS =     0.
<  Etot   =       -28.4010  EKtot   =        30.9442  EPtot      =       -59.3452
---
>  NSTEP =        1   TIME(PS) =       0.011  TEMP(K) =131216.66  PRESS =     0.
>  Etot   =            NaN  EKtot   =     19817.2020  EPtot      =            NaN
107,108c107
<  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =         8.8951
<  EAMBER (non-restraint)  =       -68.2403
---
>  EELEC  =       -96.1686  EGB     =       -65.1442  RESTRAINT  =            NaN
110c109
<  NMR restraints: Bond =    7.042   Angle =     0.   Torsion =     0.
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
113,198c112,188
<  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =   147.42  PRESS =     0.
<  Etot   =       -28.0290  EKtot   =        22.2643  EPtot      =       -50.2933
<  BOND   =         5.2230  ANGLE   =        51.9127  DIHED      =        38.0225
<  1-4 NB =        18.6245  1-4 EEL =       -10.3136  VDWAALS    =        -1.2456
<  EELEC  =       -96.1951  EGB     =       -65.2227  RESTRAINT  =         8.9011
<  EAMBER (non-restraint)  =       -59.1944
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.857
< ===============================================================================
<  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =   128.99  PRESS =     0.
<  Etot   =       -27.6899  EKtot   =        19.4807  EPtot      =       -47.1707
<  BOND   =         4.8375  ANGLE   =        55.2340  DIHED      =        38.1410
<  1-4 NB =        18.6687  1-4 EEL =       -10.6781  VDWAALS    =        -0.7615
<  EELEC  =       -96.1764  EGB     =       -65.3351  RESTRAINT  =         8.8992
<  EAMBER (non-restraint)  =       -56.0699
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.044   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.856
< ===============================================================================
<  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =   153.16  PRESS =     0.
<  Etot   =       -27.3904  EKtot   =        23.1309  EPtot      =       -50.5214
<  BOND   =         4.8077  ANGLE   =        52.6542  DIHED      =        38.2097
<  1-4 NB =        18.2648  1-4 EEL =       -10.9827  VDWAALS    =        -0.7870
<  EELEC  =       -96.0960  EGB     =       -65.4813  RESTRAINT  =         8.8892
<  EAMBER (non-restraint)  =       -59.4106
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.040   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.850
< ===============================================================================
<  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =   210.73  PRESS =     0.
<  Etot   =       -27.1193  EKtot   =        31.8264  EPtot      =       -58.9457
<  BOND   =         5.5613  ANGLE   =        45.0953  DIHED      =        38.2402
<  1-4 NB =        17.4933  1-4 EEL =       -11.2563  VDWAALS    =        -1.3626
<  EELEC  =       -95.9271  EGB     =       -65.6612  RESTRAINT  =         8.8714
<  EAMBER (non-restraint)  =       -67.8171
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.032   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.839
< ===============================================================================
<  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =   282.66  PRESS =     0.
<  Etot   =       -26.8387  EKtot   =        42.6898  EPtot      =       -69.5285
<  BOND   =         7.3942  ANGLE   =        34.8565  DIHED      =        38.2609
<  1-4 NB =        16.5438  1-4 EEL =       -11.5359  VDWAALS    =        -2.3857
<  EELEC  =       -95.6415  EGB     =       -65.8670  RESTRAINT  =         8.8461
<  EAMBER (non-restraint)  =       -78.3746
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.022   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.824
< ===============================================================================
<  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =   346.15  PRESS =     0.
<  Etot   =       -26.4812  EKtot   =        52.2779  EPtot      =       -78.7592
<  BOND   =        10.3322  ANGLE   =        24.9345  DIHED      =        38.3059
<  1-4 NB =        15.5979  1-4 EEL =       -11.8595  VDWAALS    =        -3.5835
<  EELEC  =       -95.2212  EGB     =       -66.0798  RESTRAINT  =         8.8143
<  EAMBER (non-restraint)  =       -87.5734
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    7.008   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.806
< ===============================================================================
<  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =   382.62  PRESS =     0.
<  Etot   =       -25.9891  EKtot   =        57.7859  EPtot      =       -83.7750
<  BOND   =        14.0473  ANGLE   =        18.0866  DIHED      =        38.3986
<  1-4 NB =        14.7612  1-4 EEL =       -12.2582  VDWAALS    =        -4.6438
<  EELEC  =       -94.6688  EGB     =       -66.2747  RESTRAINT  =         8.7768
<  EAMBER (non-restraint)  =       -92.5518
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.992   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.785
< ===============================================================================
<  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =   384.09  PRESS =     0.
<  Etot   =       -25.3642  EKtot   =        58.0072  EPtot      =       -83.3714
<  BOND   =        17.8859  ANGLE   =        15.9822  DIHED      =        38.5389
<  1-4 NB =        14.0643  1-4 EEL =       -12.7512  VDWAALS    =        -5.3913
<  EELEC  =       -94.0090  EGB     =       -66.4261  RESTRAINT  =         8.7350
<  EAMBER (non-restraint)  =       -92.1064
<  ------------------------------------------------------------------------------
<  NMR restraints: Bond =    6.974   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.761
< ===============================================================================
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   354.71  PRESS =     0.
<  Etot   =       -24.6622  EKtot   =        53.5703  EPtot      =       -78.2325
<  BOND   =        21.0364  ANGLE   =        18.7966  DIHED      =        38.7058
<  1-4 NB =        13.4949  1-4 EEL =       -13.3454  VDWAALS    =        -5.8236
<  EELEC  =       -93.2813  EGB     =       -66.5060  RESTRAINT  =         8.6900
<  EAMBER (non-restraint)  =       -86.9226
---
>  NSTEP =        2   TIME(PS) =       0.012  TEMP(K) =525005.10  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79289.7180  EPtot      =            NaN
>  BOND   =       771.8704  ANGLE   =       308.3351  DIHED      =       154.2798
>  1-4 NB =        55.3938  1-4 EEL =         8.3476  VDWAALS    =        -1.3825
>  EELEC  =       -98.0179  EGB     =       -75.9095  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.848
> ===============================================================================
>  NSTEP =        3   TIME(PS) =       0.013  TEMP(K) =527347.03  PRESS =     0.
>  Etot   =            NaN  EKtot   =     79643.4122  EPtot      =            NaN
>  BOND   =      3223.0045  ANGLE   =       903.0135  DIHED      =       227.8859
>  1-4 NB =      1334.9783  1-4 EEL =        26.7629  VDWAALS    =         0.1650
>  EELEC  =       -99.9261  EGB     =      -107.7451  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.858
> ===============================================================================
>  NSTEP =        4   TIME(PS) =       0.014  TEMP(K) =537072.46  PRESS =     0.
>  Etot   =            NaN  EKtot   =     81112.2106  EPtot      =            NaN
>  BOND   =      8340.8615  ANGLE   =      1487.1373  DIHED      =       237.4591
>  1-4 NB =       414.2747  1-4 EEL =        46.6990  VDWAALS    =         7.0586
>  EELEC  =      -106.1940  EGB     =      -147.2637  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.859
> ===============================================================================
>  NSTEP =        5   TIME(PS) =       0.015  TEMP(K) =551664.00  PRESS =     0.
>  Etot   =            NaN  EKtot   =     83315.9207  EPtot      =            NaN
>  BOND   =     16481.2067  ANGLE   =      1953.4580  DIHED      =       233.7054
>  1-4 NB =       172.2570  1-4 EEL =        61.1529  VDWAALS    =        10.5932
>  EELEC  =      -111.6992  EGB     =      -187.7074  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.808
> ===============================================================================
>  NSTEP =        6   TIME(PS) =       0.016  TEMP(K) =576134.87  PRESS =     0.
>  Etot   =            NaN  EKtot   =     87011.6721  EPtot      =            NaN
>  BOND   =     26747.6250  ANGLE   =      2220.6666  DIHED      =       235.3600
>  1-4 NB =        86.2745  1-4 EEL =        70.5646  VDWAALS    =         7.1951
>  EELEC  =      -116.5079  EGB     =      -226.7399  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.812
> ===============================================================================
>  NSTEP =        7   TIME(PS) =       0.017  TEMP(K) =621120.15  PRESS =     0.
>  Etot   =            NaN  EKtot   =     93805.6438  EPtot      =            NaN
>  BOND   =     37616.8204  ANGLE   =      2383.4060  DIHED      =       241.1876
>  1-4 NB =        88.2846  1-4 EEL =        80.2764  VDWAALS    =         2.2825
>  EELEC  =      -120.2662  EGB     =      -258.1236  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.812
> ===============================================================================
>  NSTEP =        8   TIME(PS) =       0.018  TEMP(K) =687485.26  PRESS =     0.
>  Etot   =            NaN  EKtot   =    103828.5396  EPtot      =            NaN
>  BOND   =     47543.5379  ANGLE   =      2534.3473  DIHED      =       251.0303
>  1-4 NB =       103.3132  1-4 EEL =        90.9386  VDWAALS    =        -0.2497
>  EELEC  =      -122.1610  EGB     =      -282.2077  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.801
> ===============================================================================
>  NSTEP =        9   TIME(PS) =       0.019  TEMP(K) =763558.25  PRESS =     0.
>  Etot   =            NaN  EKtot   =    115317.5813  EPtot      =            NaN
>  BOND   =     55699.0665  ANGLE   =      2714.5727  DIHED      =       249.0132
>  1-4 NB =       126.3614  1-4 EEL =       102.5500  VDWAALS    =         0.5377
>  EELEC  =      -122.4163  EGB     =      -300.6201  RESTRAINT  =            NaN
>  ------------------------------------------------------------------------------
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.782
> ===============================================================================
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =823061.50  PRESS =     0.
>  Etot   =            NaN  EKtot   =    124304.1532  EPtot      =            NaN
>  BOND   =     62107.9780  ANGLE   =      2799.5058  DIHED      =       222.7326
>  1-4 NB =       857.7898  1-4 EEL =       111.6344  VDWAALS    =         0.8251
>  EELEC  =      -121.7254  EGB     =      -314.0232  RESTRAINT  =            NaN
200,201c190,191
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.736
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.763
204,209c194,198
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =   259.54  PRESS =     0.
<  Etot   =       -26.7965  EKtot   =        39.1978  EPtot      =       -65.9943
<  BOND   =         9.6675  ANGLE   =        36.0990  DIHED      =        38.2688
<  1-4 NB =        16.5739  1-4 EEL =       -11.4856  VDWAALS    =        -2.8114
<  EELEC  =       -95.3385  EGB     =       -65.7998  RESTRAINT  =         8.8318
<  EAMBER (non-restraint)  =       -74.8261
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =574366.53  PRESS =     0.
>  Etot   =            NaN  EKtot   =     86744.6053  EPtot      =            NaN
>  BOND   =     25853.7521  ANGLE   =      1734.7880  DIHED      =       209.0518
>  1-4 NB =       325.7153  1-4 EEL =        58.9051  VDWAALS    =         2.4896
>  EELEC  =      -111.5082  EGB     =      -196.5484  RESTRAINT  =            NaN
211,212c200,201
<  NMR restraints: Bond =    6.954   Angle =     0.   Torsion =     0.
<                : PlanPoint =     0.   PlanPlane =     1.736
---
>  NMR restraints: Bond =      NaN   Angle =     0.   Torsion =     0.
>                : PlanPoint =     0.   PlanPlane =     1.763
215,220c204,208
<  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =    96.98  PRESS =     0.
<  Etot   =         1.1273  EKtot   =        14.6468  EPtot      =        13.7021
<  BOND   =         5.6754  ANGLE   =        14.7641  DIHED      =         0.2297
<  1-4 NB =         1.8720  1-4 EEL =         1.0356  VDWAALS    =         1.8215
<  EELEC  =         0.9797  EGB     =         0.4795  RESTRAINT  =         0.0716
<  EAMBER (non-restraint)  =        13.6306
---
>  NSTEP =       10   TIME(PS) =       0.020  TEMP(K) =177640.93  PRESS =     0.
>  Etot   =         0.  EKtot   =     26828.5004  EPtot      =         0.
>  BOND   =     22402.3532  ANGLE   =       953.2110  DIHED      =        62.7263
>  1-4 NB =       412.7518  1-4 EEL =        38.4422  VDWAALS    =         4.0564
>  EELEC  =        10.0910  EGB     =        88.8177  RESTRAINT  =         0.
229,232c217,218
<   N9   RAN    1 --  N1   RUN    2:  166.327  180.000   13.673    1.709 n
<  *N3   RAN    1 -- *C2   RUN    2:    6.520    5.000    1.520    6.935 d    0: 0
<                                        Total distance penalty:      6.935
<                                        Total planplane angle  penalty:      1.709
---
>   N9   RAN    1 --  N1   RUN    2:  166.171  180.000   13.829    1.748 n
>                                        Total planplane angle  penalty:      1.748
---------------------------------------
possible FAILURE:  check dinuc_pln_vs_t.dif
/amber10/test/plane_plane_restraint
2,10c2,10
<        1   165.746     6.532
<        2   165.751     6.532
<        3   165.774     6.532
<        4   165.815     6.531
<        5   165.871     6.530
<        6   165.942     6.528
<        7   166.025     6.527
<        8   166.118     6.525
<        9   166.219     6.523
---
>        1   165.779     6.529
>        2   165.741     6.529
>        3   165.739     6.527
>        4   165.934     6.525
>        5   165.917     6.522
>        6   165.919     6.521
>        7   165.962     6.519
>        8   166.035     6.518
>        9   166.112     6.517
---------------------------------------
