Dear Dr. Dac
Thank you very much for your kind response. We show here the
topology (CIS.top) and coordination (CIS.crd) files prepared by the
LeAP module equipped in AMBER6, the shell script we wrote for the
SANDER of AMBER9 (the calculation was carried out in vacuo), and the
output file from AMBER9. We are sorry for the long male.
Energy minimization was not properly carried out in the AMBER9
calculation. We guess that the topology and coordination files were
not properly recognized by AMBER9 probably due to (1) the difference
in force field or (2) format between AMBER6 and AMBER9; however, we
could not identify the reason. In this calculation, the peptide has
Boc and OPac protecting groups at the N- and C-termini of
Cys-Pro-Leu-Cys and the central atom Ni2+. We would be very pleased
if you show the reason for our failure.
Yours sincerely,
Daisuke
(1) Script file:
#!/bin/bash
####################################################
# DON'T EDIT ANYTHING FOR "#PBS -N" KEYWORD.
# THIS IS FOR UTILIZATION STATISTICS.
# I THANK YOU FOR YOUR CO-OPERATION IN THIS MATTER
####################################################
#PBS -N amberjob
#PBS -j oe
cd $PBS_O_WORKDIR
####################################################
# OUTFILENAME IS YOUR OUTPUT FILENAME
# TOPFILENAME IS YOUR TOPOROGY FILENAME
# RESFILENAME IS YOUR RESTART(INPUT CRD) FILENAME
####################################################
OUTFILENAME="CIS-E_minimized"
TOPFILENAME="CIS"
RESFILENAME="CIS-E_minimized"
####################################################
# INPUT PARAMETER FILE
####################################################
cat <<EOF >parameter.in
# Minimization, No Shake, No Restrain, No Belly
#
# Generalized Born Continuum Solvent Model: igb=2
# Permittivity: extdiel=78.5 ---> Water
# Salt Ion Conc: saltcon=0.2 ---> 0.2mol/L (NaCl default)
&cntrl
irest=0, ntx=1, ntr=0, ibelly=0,
igb=2, ntb=0, ntp=0, gbsa=1,
extdiel=78.5, saltcon=0.2,
imin=1, ntmin=1,
maxcyc=6000, ncyc=3000,
cut=999.0,
ntpr=100, ntwr=100, ntwx=100,
ntc=1, ntf=1,
lastrst = 3000000,
&end
EOF
####################################################
# Run the parallel MPI job.
####################################################
# Define number of processors
NPROCS=`wc -l < $PBS_NODEFILE`
echo This job has allocated $NPROCS nodes
echo "MIN: Running MINIMIZATION"
mpirun -machinefile $PBS_NODEFILE -np $NPROCS $AMBERHOME/exe/sander.MPI -O \
-i parameter.in \
-o ${OUTFILENAME}.out \
-p ${TOPFILENAME}.top \
-c ${RESFILENAME}.res \
-ref ${RESFILENAME}.res \
-inf ${OUTFILENAME}.info \
-r ${OUTFILENAME}.res \
-x ${OUTFILENAME}.crd
(2) The output from AMBER9.
-------------------------------------------------------
Amber 9 SANDER 2006
-------------------------------------------------------
| Run on 02/27/2010 at 10:53:02
[-O]verwriting output
File Assignments:
| MDIN: parameter.in
| MDOUT: CIS-E_minimized.out
|INPCRD: CIS-E_minimized.res
| PARM: CIS.top
|RESTRT: CIS-E_minimized.res
| REFC: CIS-E_minimized.res
| MDVEL: mdvel
| MDEN: mden
| MDCRD: CIS-E_minimized.crd
|MDINFO: CIS-E_minimized.info
|INPDIP: inpdip
|RSTDIP: rstdip
Here is the input file:
# Minimization, No Shake, No Restrain, No Belly
#
# Generalized Born Continuum Solvent Model: igb=2
# Permittivity: extdiel=78.5 ---> Water
# Salt Ion Conc: saltcon=0.2 ---> 0.2mol/L (NaCl default)
&cntrl
irest=0, ntx=1, ntr=0, ibelly=0,
igb=2, ntb=0, ntp=0, gbsa=1,
extdiel=78.5, saltcon=0.2,
imin=1, ntmin=1,
maxcyc=6000, ncyc=3000,
cut=999.0,
ntpr=100, ntwr=100, ntwx=100,
ntc=1, ntf=1,
lastrst = 3000000,
&end
--------------------------------------------------------------------------------
1. RESOURCE USE:
--------------------------------------------------------------------------------
| Flags: MPI
| New format PARM file being parsed.
| Version = 1.000 Date = 10/24/09 Time = 11:12:31
NATOM = 181 NTYPES = 0 NBONH = 12 MBONA = 84
NTHETH = 102 MTHETA = 1 NPHIH = 92 MPHIA = 54
NHPARM = 346 NPARM = 2 NNB = 44 NRES = 8
NBONA = 84 NTHETA = 1 NPHIA = 54 NUMBND = 244
NUMANG = 92 NPTRA = 0 NATYP = 8 NPHB = 25
IFBOX = 0 NMXRS = 24 IFCAP = 0 NEXTRA = 0
NCOPY = 0
Implicit solvent radii are
\
| Memory Use Allocated
| Real 12948
| Hollerith 1096
| Integer 31017
| Max Pairs 1
| nblistReal 0
| nblist Int 0
| Total 23664 kbytes
coordination file:
CIS
181
9.9741578 7.6351165 -2.4575551 10.8418574 8.0706405 -2.7359716
9.8455239 7.1722277 -1.0905184 9.0143641 7.6871390 -0.6087102
9.5827537 5.6708301 -1.0417168 8.6586451 5.4456900 -1.5741024
10.4109290 5.1410163 -1.5123792 9.3993989 4.9506385 0.6086793
11.1144996 7.4483736 -0.2968383 12.0760128 7.9982782 -0.8293207
9.0823827 7.6884212 -3.1205308 8.1717467 7.1129837 -3.0088694
8.4572396 8.4385762 -4.3930652 7.0374174 8.4501810 -5.2896602
7.3279576 9.7169862 -6.6014583 5.4982953 8.4659276 -6.2653215
6.0411444 7.3878942 -4.6576755 6.4071579 9.8536119 -7.3350255
7.6739860 10.6343837 -7.4670999 8.3260036 9.9670262 -6.2754009
5.7838564 9.1970305 -6.9490840 4.3036337 8.4278522 -6.9633682
4.8817120 7.8300457 -5.8995888 5.3455062 7.4748383 -5.1926935
5.1305423 6.5152130 -4.1957982 6.4427977 6.7669063 -3.6762960
11.3974543 5.6595192 -0.0091311 10.8378191 4.1658387 -0.8410637
11.1152628 7.0645239 0.9817875 9.9618689 6.4136043 1.5915005
9.9606531 5.3555176 1.3296772 9.0463000 6.8788002 1.2262261
10.1744230 6.6437897 3.0584138 9.8685942 5.7521584 3.6057359
9.5813076 7.4953784 3.3917487 11.6501128 6.9155099 3.2275514
12.1350136 6.0262815 3.6303455 11.7850387 7.7471051 3.9191757
12.2639965 7.2713841 1.8437737 12.5023617 8.3304416 1.9421481
13.4821520 6.5244859 1.3196319 13.4264948 5.9075060 0.2581809
14.5860894 6.5815822 2.0681553 14.5829455 7.1019632 2.9337725
15.8109964 5.9128396 1.6782984 15.6293381 4.8414768 1.5929679
16.3153669 6.4300754 0.3352787 15.5610776 6.2496797 -0.4306223
16.5104641 7.5000407 0.4074692 17.6027688 5.7030460 -0.0384175
18.3577313 5.8833615 0.7268398 17.3299890 4.2060917 -0.1401341
16.5754087 4.0249379 -0.9055691 18.2498868 3.6859458 -0.4072238
16.9694225 3.8359157 0.8195856 18.1071410 6.2202827 -1.3814364
18.3022395 7.2902474 -1.3092442 19.0273464 5.7009352 -1.6490208
17.3528518 6.0398892 -2.1473378 16.9100901 6.1394062 2.7064738
16.6961050 6.8169320 3.7092745 18.0907343 5.5693152 2.4548774
18.2182980 5.0209971 1.6163226 19.2166197 5.7101944 3.3560640
19.4717967 6.7650487 3.4573871 18.8873406 5.1536408 4.7371678
18.0376411 5.6942062 5.1541799 18.6385739 4.0957270 4.6533022
20.2064497 5.2626984 5.9717365 20.4347757 4.9632980 2.8319213
20.3791174 4.3463209 1.7704686 21.4816895 4.9020985 1.2801704
22.5210590 4.6728213 0.8969362 22.7515831 4.9497616 -0.0149013
22.3570213 4.3901495 1.7617216 23.4152412 4.2552753 1.1229215
23.2622967 4.0589448 1.7596519 24.4978237 3.9960835 0.7751673
25.2835045 4.2513548 -0.5956155 25.0063610 3.4022672 1.8025644
26.7018127 3.7798960 -0.7185336 26.3249397 2.9394053 1.7502244
27.1837406 3.0836163 0.5919397 24.8779945 4.6529639 -1.2334950
27.1971550 3.9205198 -1.5315169 28.1200485 2.7846552 0.4798276
26.9343300 2.4503826 2.4199820 24.5088081 3.2967528 2.5290306
20.7058840 5.4867366 7.2947811 21.2044744 5.8276895 6.1231646
5.2375362 -2.1247729 4.5760891 5.4799316 -2.6421904 5.4089294
6.3053036 -1.7470264 3.6723287 6.1260431 -2.1892647 2.6923338
6.3824609 -0.2319689 3.5165340 5.4395198 0.1411952 3.1168968
6.5707192 0.2246030 4.4882340 7.6757959 0.3872470 2.4120166
7.6540852 -2.2311741 4.1850403 7.7325562 -2.8554725 5.2407552
4.5807405 -3.0464005 2.2708025 4.2358732 -2.3069284 1.7312371
3.4974086 -3.8782158 2.3639281 2.4153636 -3.4356439 1.7351938
2.2082083 -1.9351953 0.8124089 1.0914948 -3.5348184 1.3290622
1.6508170 -5.0052238 2.3578084 3.0892138 -1.2759922 0.7464582
0.7935324 -1.5504969 0.1003099 2.0788689 -0.8646659 0.1604737
0.3159977 -3.0326643 0.7736148 -0.1350238 -4.0917435 1.2163770
0.6729949 -4.6756816 1.8295366 0.7051955 -5.0760632 2.0677145
1.2196521 -5.7735367 2.6427021 2.4390841 -5.7737298 3.0686810
7.0556750 0.6136447 1.2120320 6.8567657 2.2318645 1.9985594
8.7184735 -1.9412490 3.4332119 8.6001841 -1.1989587 2.1839014
8.5290909 -0.1328498 2.3994421 7.7052921 -1.5220488 1.6520365
9.8602641 -1.5560474 1.4526796 10.2280745 -0.6745081 0.9276054
9.6612083 -2.3502088 0.7331063 10.8372782 -2.0170835 2.5076627
11.5606763 -1.2242653 2.6980136 11.3582169 -2.9055345 2.1507632
10.0588706 -2.3469336 3.8128909 10.1413179 -3.4314447 3.8845588
10.4649413 -1.7192792 5.1386514 9.6700006 -1.0269458 5.7704615
11.7081229 -1.9632395 5.5596121 12.3252842 -2.5389759 5.0048700
12.2145765 -1.4232373 6.8052062 12.1778154 -0.3343834 6.7713688
11.3823914 -1.9023412 7.9899221 10.3494868 -1.5777659 7.8639925
11.4169089 -2.9905270 8.0424607 11.9464139 -1.3133993 9.2785843
12.9792190 -1.6379320 9.4054425 11.8976566 0.2090759 9.2056517
10.8650468 0.5344045 9.0792507 12.3007020 0.6305514 10.1265281
12.4923216 0.5520149 8.3589718 11.1142303 -1.7925043 10.4633011
11.1487500 -2.8806897 10.5158398 11.5169629 -1.3718219 11.3846773
10.0813252 -1.4679311 10.3373717 13.6546889 -1.8540708 7.0438332
14.2348027 -2.5693055 6.2299858 14.2316628 -1.4160655 8.1652063
13.7136277 -0.8297622 8.8039452 15.5981165 -1.7563978 8.5066449
15.8119322 -2.4990051 8.3683471 16.5697989 -1.2624206 7.4401346
16.3247852 -1.7232332 6.4832023 16.4925212 -0.1787933 7.3513641
18.3197793 -1.6183001 7.7351273 16.0041866 -1.1287451 9.8324063
15.2092436 -0.4364142 10.4642163 17.1508408 -0.6503634 10.5761900
17.4541378 -0.9594246 11.7894459 16.7493763 -1.0198556 11.9583921
18.4000931 -0.8661115 11.5158548 18.3646526 -1.1943984 12.7726250
19.3463631 -1.0953412 12.4801846 18.3031807 -1.4975408 13.9305668
16.8864422 -1.5550432 14.0246468 19.3488750 -1.6697407 14.6849060
16.3595200 -1.9564207 15.5180101 18.9565067 -2.0319061 16.0398026
17.5203228 -2.1511860 16.3692417 16.3739433 -1.4144925 13.4394245
15.6547575 -2.0168514 15.6869564 17.4698277 -2.3763154 17.2287560
19.5289116 -2.2625437 16.9761238 20.3475227 -1.6031545 14.5186005
14.2844286 1.7974809 4.1543489 19.7918539 -0.7633792 8.7105875
19.4190149 -1.9849924 8.0719204
Topology file:
CIS
181 12 84 102 192 154 346 244 0 0 1043 8
102 154 244 25 60 27 17 0 0 0 0 0
0 0 0 0 30 0
N H CA HA CB HB2 HB3 SG C O C12 O13 O14 C15 C16 C17 C18 H19 H20 H21
H22 H23 H24 H25 H26 H29 Lp33 Lp34 N CD HD2 HD3 CG HG2 HG3 CB HB2
HB3 CA HA
C O N H CA HA CB HB2 HB3 CG HG CD1 HD11 HD12 HD13 CD2
HD21 HD22 HD23 C
O N H CA HA CB HB2 HB3 SG C O O12 C13 H15 H16 C17 O18 C19 C20 C21
C22 C23 C24 H25 H26 H27 H28 H29 Lp30 Lp31 N H CA HA CB HB2 HB3
SG C O
C12 O13 O14 C15 C16 C17 C18 H19 H20 H21 H22 H23 H24 H25 H26 H27 Lp28
Lp29 N CD
HD2 HD3 CG HG2 HG3 CB HB2 HB3 CA HA C O N H CA HA CB HB2 HB3 CG
HG CD1 HD11 HD12 HD13 CD2 HD21 HD22 HD23 C O N H CA HA CB
HB2 HB3 SG C
O O12 C13 H14 H15 C16 O17 C18 C19 C20 C21 C22 C23 H24 H25 H26 H27 H28 Ni1 Lp30
Lp31
-8.43692490E+00 4.59201960E+00 6.37780500E-01 8.74670400E-01 -1.24640532E+01
2.36889900E-01 2.36889900E-01 1.49422860E+01 1.12249368E+01 -9.18403920E+00
-9.51204060E+00 1.43591724E+01 -1.06600455E+01 8.81959320E+00 -5.08402170E+00
-5.08402170E+00 -5.08402170E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00
1.40311710E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00
1.40311710E+00 -6.94269630E+00 -6.94269630E+00 -4.64668650E+00 3.46223700E-01
7.10669700E-01 7.10669700E-01 3.46223700E-01 3.82668300E-01 3.82668300E-01
-1.27556100E-01 4.55557500E-01 4.55557500E-01 -4.92002100E-01 1.16622720E+00
1.07511570E+01 -1.04778225E+01 -7.58047680E+00 4.95646560E+00 -9.47559600E-01
1.67645160E+00 -2.00445300E+00 8.38225800E-01 8.38225800E-01 6.43247190E+00
-6.56002800E-01 -7.50758760E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00
-7.50758760E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00 1.08787131E+01
-1.03502664E+01 -8.43692490E+00 4.59201960E+00 6.37780500E-01 8.74670400E-01
-8.20003500E+00 2.36889900E-01 2.36889900E-01 6.06802590E+00 1.12249368E+01
-9.18403920E+00 -3.38934780E+00 -3.28001400E-01 1.36667250E+00 1.36667250E+00
5.32091160E+00 -5.70357990E+00 -3.04312410E+00 -1.27556100E+00 -1.27556100E+00
-2.02267530E+00 -2.02267530E+00 -1.33022790E+00 2.05911990E+00 2.05911990E+00
1.96800840E+00 1.96800840E+00 1.91334150E+00 -4.20935130E+00 -4.20935130E+00
-8.43692490E+00 4.59201960E+00 6.37780500E-01 8.74670400E-01 -1.24640532E+01
2.36889900E-01 2.36889900E-01 1.49422860E+01 1.12249368E+01 -9.18403920E+00
-9.51204060E+00 1.43591724E+01 -1.06600455E+01 8.81959320E+00 -5.08402170E+00
-5.08402170E+00 -5.08402170E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00
1.40311710E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00 1.40311710E+00
1.40311710E+00 -6.94269630E+00 -6.94269630E+00 -4.64668650E+00 3.46223700E-01
7.10669700E-01 7.10669700E-01 3.46223700E-01 3.82668300E-01 3.82668300E-01
-1.27556100E-01 4.55557500E-01 4.55557500E-01 -4.92002100E-01 1.16622720E+00
1.07511570E+01 -1.04778225E+01 -7.58047680E+00 4.95646560E+00 -9.47559600E-01
1.67645160E+00 -2.00445300E+00 8.38225800E-01 8.38225800E-01 6.43247190E+00
-6.56002800E-01 -7.50758760E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00
-7.50758760E+00 1.82223000E+00 1.82223000E+00 1.82223000E+00 1.08787131E+01
-1.03502664E+01 -8.43692490E+00 4.59201960E+00 6.37780500E-01 8.74670400E-01
-8.20003500E+00 2.36889900E-01 2.36889900E-01 6.06802590E+00 1.12249368E+01
-9.18403920E+00 -3.38934780E+00 -3.28001400E-01 1.36667250E+00 1.36667250E+00
5.32091160E+00 -5.70357990E+00 -3.04312410E+00 -1.27556100E+00 -1.27556100E+00
-2.02267530E+00 -2.02267530E+00 -1.33022790E+00 2.05911990E+00 2.05911990E+00
1.96800840E+00 1.96800840E+00 1.91334150E+00 1.09333800E+01 -4.20935130E+00
-4.20935130E+00
1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01 1.60000000E+01
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01
1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
1.00800000E+00 3.00000000E+00 3.00000000E+00 1.40100000E+01 1.20100000E+01
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.00800000E+00 1.00800000E+00 1.00800000E+00 3.00000000E+00 3.00000000E+00
1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01 1.60000000E+01
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01
1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.00800000E+00
1.00800000E+00 3.00000000E+00 3.00000000E+00 1.40100000E+01 1.20100000E+01
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.20100000E+01 1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
1.60000000E+01 1.40100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
1.20100000E+01 1.00800000E+00 1.00800000E+00 3.20600000E+01 1.20100000E+01
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.20100000E+01 1.60000000E+01 1.20100000E+01 1.20100000E+01 1.20100000E+01
1.20100000E+01 1.20100000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
1.00800000E+00 1.00800000E+00 1.00800000E+00 5.86900000E+01 3.00000000E+00
3.00000000E+00
1 2 3 4 3 4 4 5 6 7 6 7
8 3 3 3 3 9 9 9 9 9 9 9
9 9 10 10 1 3 4 4 3 9 9 3
9 9 3 4 6 7 1 2 3 4 3 9
9 3 9 3 9 9 9 3 9 9 9 6
7 1 2 3 4 3 4 4 5 6 7 8
3 9 9 6 7 6 6 6 6 6 6 11
11 11 11 11 10 10 1 2 3 4 3 4
4 5 6 7 6 7 8 3 3 3 3 9
9 9 9 9 9 9 9 9 10 10 1 3
4 4 3 9 9 3 9 9 3 4 6 7
1 2 3 4 3 9 9 3 9 3 9 9
9 3 9 9 9 6 7 1 2 3 4 3
4 4 5 6 7 8 3 9 9 6 7 6
6 6 6 6 6 11 11 11 11 11 12 10
10
14 7 16 8 13 6 5 16 11 3 6 2
13 12 11 10 9 2 1 1 2 1 1 2
1 1 5 4 14 11 6 5 8 5 4 7
4 3 6 3 7 3 10 4 13 7 15 6
5 10 8 7 3 2 1 3 2 1 1 7
3 10 4 12 7 11 6 5 12 6 2 6
7 4 3 8 3 9 8 7 6 5 5 1
1 1 1 1 4 3 14 7 16 8 11 6
5 8 11 3 6 2 13 12 11 10 9 2
1 1 2 1 1 2 1 1 3 2 14 11
6 5 8 5 4 7 4 3 6 3 7 3
10 4 13 7 15 6 5 10 8 7 3 2
1 3 2 1 1 7 3 10 4 12 7 9
6 5 4 6 2 6 7 4 3 8 3 9
8 7 6 5 5 1 1 1 1 1 2 1
1
1 2 4 7 11 16 22 29 37 46 56 67
2 3 5 8 12 17 23 30 38 47 57 68
4 5 6 9 13 18 24 31 39 48 58 69
7 8 9 10 14 19 25 32 40 49 59 70
11 12 13 14 15 20 26 33 41 50 60 71
16 17 18 19 20 21 27 34 42 51 61 72
22 23 24 25 26 27 28 35 43 52 62 73
29 30 31 32 33 34 35 36 44 53 63 74
37 38 39 40 41 42 43 44 45 54 64 75
46 47 48 49 50 51 52 53 54 55 65 76
56 57 58 59 60 61 62 63 64 65 66 77
67 68 69 70 71 72 73 74 75 76 77 78
CYS PRO LEU CYS CYS PRO LEU CYS
1 29 43 62 91 119 133 152
5.70000000E+02 4.90000000E+02 1.60000000E+02 6.00000000E+02 3.40000000E+02
2.27000000E+02 3.10000000E+02 3.17000000E+02 4.34000000E+02 3.37000000E+02
2.30000000E+02 3.20000000E+02 3.40000000E+02 1.60000000E+02 6.00000000E+02
2.27000000E+02 4.69000000E+02 4.69000000E+02 3.67000000E+02 1.60000000E+02
6.00000000E+02 2.27000000E+02 1.60000000E+02 6.00000000E+02 2.27000000E+02
1.22900000E+00 1.33500000E+00 2.19000000E+00 6.80000000E-01 1.09000000E+00
1.81000000E+00 1.52600000E+00 1.52200000E+00 1.01000000E+00 1.44900000E+00
1.23000000E+00 1.41000000E+00 1.09000000E+00 2.19000000E+00 1.04000000E+00
1.81000000E+00 1.40900000E+00 1.40000000E+00 1.08000000E+00 2.19000000E+00
6.80000000E-01 1.81000000E+00 2.19000000E+00 1.04000000E+00 1.81000000E+00
8.00000000E+01 5.00000000E+01 1.72200000E+02 8.95000000E+01 8.95000000E+01
5.00000000E+01 3.50000000E+01 6.30000000E+01 1.30000000E+02 9.60000000E+01
5.00000000E+01 5.00000000E+01 1.05000000E+02 8.00000000E+01 7.00000000E+01
3.00000000E+01 3.00000000E+01 5.00000000E+01 8.00000000E+01 6.30000000E+01
4.50000000E+01 1.10000000E+02 1.10000000E+02 5.00000000E+01 5.00000000E+01
4.00000000E+01 3.50000000E+01 1.55500000E+02 5.00000000E+01 8.95000000E+01
1.72200000E+02 5.00000000E+01 1.30000000E+02 1.08400000E+02 1.05000000E+02
9.00000000E+01 1.00000000E+02 9.50000000E+01 8.00000000E+01 5.00000000E+01
6.30000000E+01 8.00000000E+01 6.30000000E+01 3.50000000E+01 1.27400000E+02
8.95000000E+01 5.00000000E+01 1.30000000E+02 9.60000000E+01 1.05000000E+02
1.55500000E+02 5.00000000E+01 1.30000000E+02 1.08400000E+02 1.05000000E+02
9.00000000E+01 9.00000000E+01 9.00000000E+01 9.00000000E+01 1.27400000E+02
2.14501057E+00 2.12755727E+00 3.01418491E+00 1.57952365E+00 1.57952365E+00
1.91113635E+00 1.91113635E+00 1.93906163E+00 2.35619550E+00 1.69297010E+00
1.91113635E+00 1.91113635E+00 2.09439600E+00 2.10137732E+00 2.03505478E+00
2.06018753E+00 2.09439600E+00 1.91113635E+00 1.91462701E+00 1.92160833E+00
1.57079700E+00 2.09439600E+00 2.18166250E+00 1.91113635E+00 1.91113635E+00
1.91113635E+00 1.91113635E+00 2.80125465E+00 2.05948940E+00 1.57952365E+00
3.01418491E+00 1.91113635E+00 2.35619550E+00 1.90939102E+00 2.09439600E+00
1.74533000E+00 2.09439600E+00 2.00712950E+00 2.09439600E+00 1.91113635E+00
2.09439600E+00 2.09439600E+00 2.09439600E+00 2.09439600E+00 2.24100372E+00
1.57952365E+00 1.91113635E+00 2.35619550E+00 1.69297010E+00 2.09439600E+00
2.80125465E+00 1.91113635E+00 2.35619550E+00 1.90939102E+00 2.09439600E+00
1.91986300E+00 1.91986300E+00 1.91986300E+00 1.91986300E+00 2.24100372E+00
2.50000000E+00 2.00000000E-01 0.00000000E+00 5.30000000E-01 1.50000000E-01
5.00000000E-01 1.55555556E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 7.00000000E-02 1.00000000E-01 0.00000000E+00 2.00000000E+00
7.50000000E-01 1.35000000E+00 4.00000000E-01 1.10000000E+00 3.83333333E-01
1.10000000E+00 0.00000000E+00 1.10000000E+00 3.62500000E+00 1.05000000E+01
1.00000000E+00 1.10000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 1.00000000E+00 3.00000000E+00
4.00000000E+00 3.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 1.00000000E+00
1.00000000E+00 2.00000000E+00 4.00000000E+00 2.00000000E+00 3.00000000E+00
2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00
2.00000000E+00 2.00000000E+00
3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 3.14159400E+00
3.14159400E+00 0.00000000E+00 2.09439600E+00 1.39626400E+00 1.04719800E+00
6.98132000E-01 0.00000000E+00 0.00000000E+00 2.26892900E+00 0.00000000E+00
3.14159400E+00 3.14159400E+00 3.14159400E+00 6.10865500E-01 0.00000000E+00
1.39626400E+00 5.23599000E-01 1.04719800E+00 3.14159400E+00 3.14159400E+00
3.14159400E+00 3.14159400E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00
9.44293233E+05 2.12601181E+03 1.39982777E-01 9.95480466E+05 2.56678134E+03
1.04308023E+06 6.20665997E+04 5.94667300E+01 6.78771368E+04 3.25969625E+03
2.01562190E+06 5.97860700E+03 2.09861767E+06 1.42791446E+05 4.19430400E+06
8.82619071E+05 2.27577561E+03 9.24822270E+05 6.01816484E+04 1.86068943E+06
8.19971662E+05 6.06829342E+05 1.02595236E+03 6.47841731E+05 3.69471530E+04
1.32911052E+06 5.74393458E+05 3.79876399E+05 5.89818288E+05 1.03954408E+03
6.28541240E+05 3.63097246E+04 1.28707992E+06 5.57281136E+05 3.70622491E+05
3.61397723E+05 8.96776989E+04 1.07193646E+02 9.71708117E+04 4.98586848E+03
2.02461849E+05 8.61541883E+04 5.44261042E+04 5.33379252E+04 7.51607703E+03
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
7.91627154E+04 8.90987508E+01 8.59947003E+04 4.33325458E+03 1.79647996E+05
7.62451550E+04 4.77908183E+04 4.68711055E+04 6.55825601E+03 0.00000000E+00
5.71629601E+03 5.70103965E+04 1.69100542E+02 5.93578715E+04 4.03875198E+03
1.18632832E+05 5.26282445E+04 3.75929225E+04 3.64041175E+04 5.72648586E+03
0.00000000E+00 5.08121266E+03 3.35544320E+03
8.01323529E+02 2.09604198E+01 9.37598976E-02 7.36907417E+02 2.06278363E+01
6.75612247E+02 1.13252061E+02 1.93248820E+00 1.06076943E+02 1.43076527E+01
1.28923404E+03 3.87070358E+01 1.17824605E+03 1.89165096E+02 2.04800000E+03
6.53361429E+02 1.82891803E+01 5.99015525E+02 9.40505980E+01 1.04466382E+03
5.31102864E+02 6.77220874E+02 1.53505284E+01 6.26720080E+02 9.21192136E+01
1.10369829E+03 5.55666448E+02 5.64885984E+02 6.33305958E+02 1.46567808E+01
5.85549272E+02 8.66220817E+01 1.03022002E+03 5.19163331E+02 5.29252520E+02
4.95732238E+02 1.36131731E+02 2.59456373E+00 1.26919150E+02 1.76949863E+01
2.25248294E+02 1.12529845E+02 1.11805549E+02 1.04986921E+02 2.17257828E+01
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
1.26451907E+02 2.33864085E+00 1.18043746E+02 1.63092814E+01 2.09772716E+02
1.04660679E+02 1.03580945E+02 9.73010751E+01 2.00642027E+01 0.00000000E+00
1.85196588E+01 3.64650452E+01 1.09480030E+00 3.33258308E+01 5.35039690E+00
5.79261875E+01 2.95475550E+01 3.12173018E+01 2.91390225E+01 6.37098385E+00
0.00000000E+00 5.93326841E+00 1.63840000E+00
12 15 5 12 18 5 6 9 5 0 3 9
42 51 13 42 54 13 42 57 13 45 60 13
45 63 13 45 66 13 48 69 13 48 72 13
48 75 13 114 117 5 105 108 13 105 111 13
96 99 13 96 102 13 87 90 5 87 93 5
165 168 13 165 171 13 165 174 13 153 156 13
153 159 13 153 162 13 147 150 13 138 141 13
138 144 13 132 135 5 126 129 9 195 198 5
195 201 5 189 192 5 183 186 9 216 219 13
216 222 13 234 249 19 237 261 19 240 252 19
243 258 19 246 255 19 282 285 5 282 288 5
276 279 5 270 273 9 312 321 13 312 324 13
312 327 13 315 330 13 315 333 13 315 336 13
318 339 13 318 342 13 318 345 13 384 387 5
375 378 13 375 381 13 366 369 13 366 372 13
357 360 5 357 363 5 435 438 13 435 441 13
435 444 13 423 426 13 423 429 13 423 432 13
417 420 13 408 411 13 408 414 13 402 405 5
396 399 9 465 468 5 465 471 5 459 462 5
453 456 9 486 489 13 486 492 13 504 519 19
507 531 19 510 522 19 513 528 19 516 525 19
24 27 1 24 84 2 21 534 3 21 78 4
21 81 4 12 21 6 6 12 7 6 24 8
0 6 10 0 30 2 30 33 1 30 36 11
36 39 12 39 42 7 39 45 7 39 48 7
120 123 1 120 126 2 114 120 8 105 114 7
96 105 7 87 96 7 84 87 10 84 114 10
177 180 1 177 183 2 147 153 7 147 165 7
138 147 7 132 138 7 132 177 8 126 132 10
207 210 1 207 213 11 204 534 14 204 264 15
204 267 15 195 204 16 189 195 7 189 207 8
183 189 10 213 216 12 216 225 8 225 228 1
225 231 17 231 234 18 231 237 18 234 240 18
237 243 18 240 246 18 243 246 18 294 297 1
294 354 2 291 534 20 291 348 21 291 351 21
282 291 22 276 282 7 276 294 8 270 276 10
270 300 2 300 303 1 300 306 11 306 309 12
309 312 7 309 315 7 309 318 7 390 393 1
390 396 2 384 390 8 375 384 7 366 375 7
357 366 7 354 357 10 354 384 10 447 450 1
447 453 2 417 423 7 417 435 7 408 417 7
402 408 7 402 447 8 396 402 10 477 480 1
477 483 11 474 534 23 474 537 24 474 540 24
465 474 25 459 465 7 459 477 8 453 459 10
483 486 12 486 495 8 495 498 1 495 501 17
501 504 18 501 507 18 504 510 18 507 513 18
510 516 18 513 516 18
18 12 21 6 15 12 18 7 15 12 21 6
9 6 12 11 9 6 24 12 6 12 15 11
6 12 18 11 3 0 6 16 3 0 30 17
0 6 9 18 39 42 51 25 39 42 54 25
39 42 57 25 39 45 60 25 39 45 63 25
39 45 66 25 39 48 69 25 39 48 72 25
39 48 75 25 51 42 54 27 51 42 57 27
54 42 57 27 60 45 63 27 60 45 66 27
63 45 66 27 69 48 72 27 69 48 75 27
72 48 75 27 120 126 129 17 117 114 120 12
111 105 114 25 108 105 111 27 108 105 114 25
105 114 117 11 102 96 105 25 99 96 102 27
99 96 105 25 96 105 108 25 96 105 111 25
93 87 96 11 90 87 93 7 90 87 96 11
87 96 99 25 87 96 102 25 84 87 90 18
84 87 93 18 84 114 117 18 177 183 186 17
171 165 174 27 168 165 171 27 168 165 174 27
159 153 162 27 156 153 159 27 156 153 162 27
150 147 153 25 150 147 165 25 147 153 156 25
147 153 159 25 147 153 162 25 147 165 168 25
147 165 171 25 147 165 174 25 144 138 147 25
141 138 144 27 141 138 147 25 138 147 150 25
135 132 138 11 135 132 177 12 132 138 141 25
132 138 144 25 129 126 132 16 126 132 135 18
201 195 204 32 198 195 201 7 198 195 204 32
192 189 195 11 192 189 207 12 189 195 198 11
189 195 201 11 186 183 189 16 183 189 192 18
213 216 219 37 213 216 222 37 219 216 222 27
219 216 225 40 222 216 225 40 231 234 249 44
231 237 261 44 234 240 252 44 237 243 258 44
240 234 249 44 240 246 255 44 243 237 261 44
243 246 255 44 246 240 252 44 246 243 258 44
288 282 291 47 285 282 288 7 285 282 291 47
279 276 282 11 279 276 294 12 276 282 285 11
276 282 288 11 273 270 276 16 273 270 300 17
270 276 279 18 309 312 321 25 309 312 324 25
309 312 327 25 309 315 330 25 309 315 333 25
309 315 336 25 309 318 339 25 309 318 342 25
309 318 345 25 321 312 324 27 321 312 327 27
324 312 327 27 330 315 333 27 330 315 336 27
333 315 336 27 339 318 342 27 339 318 345 27
342 318 345 27 390 396 399 17 387 384 390 12
381 375 384 25 378 375 381 27 378 375 384 25
375 384 387 11 372 366 375 25 369 366 372 27
369 366 375 25 366 375 378 25 366 375 381 25
363 357 366 11 360 357 363 7 360 357 366 11
357 366 369 25 357 366 372 25 354 357 360 18
354 357 363 18 354 384 387 18 447 453 456 17
441 435 444 27 438 435 441 27 438 435 444 27
429 423 432 27 426 423 429 27 426 423 432 27
420 417 423 25 420 417 435 25 417 423 426 25
417 423 429 25 417 423 432 25 417 435 438 25
417 435 441 25 417 435 444 25 414 408 417 25
411 408 414 27 411 408 417 25 408 417 420 25
405 402 408 11 405 402 447 12 402 408 411 25
402 408 414 25 399 396 402 16 396 402 405 18
471 465 474 52 468 465 471 7 468 465 474 52
462 459 465 11 462 459 477 12 459 465 468 11
459 465 471 11 456 453 459 16 453 459 462 18
483 486 489 37 483 486 492 37 489 486 492 27
489 486 495 40 492 486 495 40 501 504 519 44
501 507 531 44 504 510 522 44 507 513 528 44
510 504 519 44 510 516 525 44 513 507 531 44
513 516 525 44 516 510 522 44 516 513 528 44
27 24 84 1 24 84 87 2 24 84 114 2
21 534 474 3 21 534 291 4 21 534 204 5
12 6 24 8 12 21 534 9 12 21 78 10
12 21 81 10 6 0 30 2 6 12 21 13
6 24 27 14 6 24 84 15 0 6 12 19
0 6 24 20 0 30 33 1 0 30 36 21
30 36 39 22 33 30 36 23 36 39 42 24
36 39 45 24 36 39 48 24 42 39 45 26
42 39 48 26 45 39 48 26 78 21 81 28
123 120 126 1 120 126 132 2 114 120 123 14
114 120 126 15 105 114 120 8 96 105 114 26
87 84 114 29 87 96 105 26 84 87 96 19
84 114 105 19 84 114 120 20 180 177 183 1
177 183 189 2 153 147 165 26 138 132 177 8
138 147 153 26 138 147 165 26 132 138 147 26
132 177 180 14 132 177 183 15 126 132 138 19
126 132 177 20 210 207 213 23 207 213 216 22
204 534 474 30 204 534 291 31 195 189 207 8
195 204 534 33 195 204 264 34 195 204 267 34
189 195 204 35 189 207 210 14 189 207 213 36
183 189 195 19 183 189 207 20 213 216 225 38
216 225 228 14 216 225 231 39 225 231 234 41
225 231 237 41 228 225 231 42 231 234 240 43
231 237 243 43 234 231 237 43 234 240 246 43
237 243 246 43 240 246 243 43 264 204 267 45
297 294 354 1 294 354 357 2 294 354 384 2
291 534 474 46 282 276 294 8 282 291 534 48
282 291 348 49 282 291 351 49 276 270 300 2
276 282 291 50 276 294 297 14 276 294 354 15
270 276 282 19 270 276 294 20 270 300 303 1
270 300 306 21 300 306 309 22 303 300 306 23
306 309 312 24 306 309 315 24 306 309 318 24
312 309 315 26 312 309 318 26 315 309 318 26
348 291 351 51 393 390 396 1 390 396 402 2
384 390 393 14 384 390 396 15 375 384 390 8
366 375 384 26 357 354 384 29 357 366 375 26
354 357 366 19 354 384 375 19 354 384 390 20
450 447 453 1 447 453 459 2 423 417 435 26
408 402 447 8 408 417 423 26 408 417 435 26
402 408 417 26 402 447 450 14 402 447 453 15
396 402 408 19 396 402 447 20 480 477 483 23
477 483 486 22 465 459 477 8 465 474 534 53
465 474 537 54 465 474 540 54 459 465 474 55
459 477 480 14 459 477 483 36 453 459 465 19
453 459 477 20 483 486 495 38 486 495 498 14
486 495 501 39 495 501 504 41 495 501 507 41
498 495 501 42 501 504 510 43 501 507 513 43
504 501 507 43 504 510 516 43 507 513 516 43
510 516 513 43 534 474 537 56 534 474 540 56
534 291 348 57 534 291 351 57 534 204 264 58
534 204 267 58 534 21 78 59 534 21 81 59
537 474 540 60
24 84 87 90 3 24 84 87 93 3 24 84
114 117 3 18 12 6 24 7 18 12 21 534
10 18 12 21 78 11 18 12 21 81 11 15
12 6 24 7 15 12 21 534 10 15 12 21
78 11 15 12 21 81 11 30 0 6 9 3
9 6 12 15 7 9 6 12 18 7 9 6
12 21 7 9 6 24 27 3 9 6 24 84
3 3 0 6 9 3 3 0 6 12 3 3
0 6 24 3 3 0 30 33 15 3 0 -30
33 1 3 0 30 36 1 0 6 12 15 7
0 6 12 18 7 36 39 42 51 7 36 39
42 54 7 36 39 42 57 7 36 39 45 60
7 36 39 45 63 7 36 39 45 66 7 36
39 48 69 7 36 39 48 72 7 36 39 48
75 7 42 39 45 60 7 42 39 45 63 7
42 39 45 66 7 42 39 48 69 7 42 39
48 72 7 42 39 48 75 7 45 39 42 51
7 45 39 42 54 7 45 39 42 57 7 45
39 48 69 7 45 39 48 72 7 45 39 48
75 7 48 39 42 51 7 48 39 42 54 7
48 39 42 57 7 48 39 45 60 7 48 39
45 63 7 48 39 45 66 7 123 120 126 129
15 123 120 -126 129 1 120 126 132 135 3 117
114 120 123 3 117 114 120 126 3 114 120 126
129 1 111 105 114 117 7 111 105 114 120 7
108 105 114 117 7 108 105 114 120 7 102 96
105 108 7 102 96 105 111 7 102 96 105 114
7 99 96 105 108 7 99 96 105 111 7 99
96 105 114 7 96 105 114 117 7 93 87 84
114 3 93 87 96 99 7 93 87 96 102 7
93 87 96 105 7 90 87 84 114 3 90 87
96 99 7 90 87 96 102 7 90 87 96 105
7 87 84 114 117 3 87 96 105 108 7 87
96 105 111 7 84 87 96 99 7 84 87 96
102 7 84 114 105 108 7 84 114 105 111 7
180 177 183 186 15 180 177 -183 186 1 177 183
189 192 3 162 153 147 165 7 159 153 147 165
7 156 153 147 165 7 153 147 165 168 7 153
147 165 171 7 153 147 165 174 7 150 147 153
156 7 150 147 153 159 7 150 147 153 162 7
150 147 165 168 7 150 147 165 171 7 150 147
165 174 7 144 138 132 177 7 144 138 147 150
7 144 138 147 153 7 144 138 147 165 7 141
138 132 177 7 141 138 147 150 7 141 138 147
153 7 141 138 147 165 7 138 147 153 156 7
138 147 153 159 7 138 147 153 162 7 138 147
165 168 7 138 147 165 171 7 138 147 165 174
7 135 132 138 141 7 135 132 138 144 7 135
132 138 147 7 135 132 177 180 3 135 132 177
183 3 132 138 147 150 7 132 177 183 186 1
129 126 132 135 3 129 126 132 138 3 129 126
132 177 3 126 132 138 141 7 126 132 138 144
7 207 213 216 219 20 207 213 216 222 20 201
195 189 207 7 201 195 204 534 10 201 195 204
264 11 201 195 204 267 11 198 195 189 207 7
198 195 204 534 10 198 195 204 264 11 198 195
204 267 11 192 189 195 198 7 192 189 195 201
7 192 189 195 204 7 192 189 207 210 3 192
189 207 213 3 186 183 189 192 3 186 183 189
195 3 186 183 189 207 3 183 189 195 198 7
183 189 195 201 7 219 216 225 228 3 219 216
225 231 3 222 216 225 228 3 222 216 225 231
3 225 231 234 249 24 225 231 237 261 24 231
234 240 252 24 231 237 243 258 24 234 231 237
261 24 234 240 246 255 24 237 231 234 249 24
237 243 246 255 24 240 246 243 258 24 243 246
240 252 24 246 240 234 249 24 246 243 237 261
24 249 234 240 252 24 252 240 246 255 24 255
246 243 258 24 258 243 237 261 24 294 354 357
360 3 294 354 357 363 3 294 354 384 387 3
288 282 276 294 7 288 282 291 534 10 288 282
291 348 11 288 282 291 351 11 285 282 276 294
7 285 282 291 534 10 285 282 291 348 11 285
282 291 351 11 279 276 270 300 3 279 276 282
285 7 279 276 282 288 7 279 276 282 291 7
279 276 294 297 3 279 276 294 354 3 273 270
276 279 3 273 270 276 282 3 273 270 276 294
3 273 270 300 303 15 273 270 -300 303 1 273
270 300 306 1 270 276 282 285 7 270 276 282
288 7 306 309 312 321 7 306 309 312 324 7
306 309 312 327 7 306 309 315 330 7 306 309
315 333 7 306 309 315 336 7 306 309 318 339
7 306 309 318 342 7 306 309 318 345 7 312
309 315 330 7 312 309 315 333 7 312 309 315
336 7 312 309 318 339 7 312 309 318 342 7
312 309 318 345 7 315 309 312 321 7 315 309
312 324 7 315 309 312 327 7 315 309 318 339
7 315 309 318 342 7 315 309 318 345 7 318
309 312 321 7 318 309 312 324 7 318 309 312
327 7 318 309 315 330 7 318 309 315 333 7
318 309 315 336 7 393 390 396 399 15 393 390
-396 399 1 390 396 402 405 3 387 384 390 393
3 387 384 390 396 3 384 390 396 399 1 381
375 384 387 7 381 375 384 390 7 378 375 384
387 7 378 375 384 390 7 372 366 375 378 7
372 366 375 381 7 372 366 375 384 7 369 366
375 378 7 369 366 375 381 7 369 366 375 384
7 366 375 384 387 7 363 357 354 384 3 363
357 366 369 7 363 357 366 372 7 363 357 366
375 7 360 357 354 384 3 360 357 366 369 7
360 357 366 372 7 360 357 366 375 7 357 354
384 387 3 357 366 375 378 7 357 366 375 381
7 354 357 366 369 7 354 357 366 372 7 354
384 375 378 7 354 384 375 381 7 450 447 453
456 15 450 447 -453 456 1 447 453 459 462 3
432 423 417 435 7 429 423 417 435 7 426 423
417 435 7 423 417 435 438 7 423 417 435 441
7 423 417 435 444 7 420 417 423 426 7 420
417 423 429 7 420 417 423 432 7 420 417 435
438 7 420 417 435 441 7 420 417 435 444 7
414 408 402 447 7 414 408 417 420 7 414 408
417 423 7 414 408 417 435 7 411 408 402 447
7 411 408 417 420 7 411 408 417 423 7 411
408 417 435 7 408 417 423 426 7 408 417 423
429 7 408 417 423 432 7 408 417 435 438 7
408 417 435 441 7 408 417 435 444 7 405 402
408 411 7 405 402 408 414 7 405 402 408 417
7 405 402 447 450 3 405 402 447 453 3 402
408 417 420 7 402 447 453 456 1 399 396 402
405 3 399 396 402 408 3 399 396 402 447 3
396 402 408 411 7 396 402 408 414 7 477 483
486 489 20 477 483 486 492 20 471 465 459 477
7 471 465 474 534 10 471 465 474 537 11 471
465 474 540 11 468 465 459 477 7 468 465 474
534 10 468 465 474 537 11 468 465 474 540 11
462 459 465 468 7 462 459 465 471 7 462 459
465 474 7 462 459 477 480 3 462 459 477 483
3 456 453 459 462 3 456 453 459 465 3 456
453 459 477 3 453 459 465 468 7 453 459 465
471 7 489 486 495 498 3 489 486 495 501 3
492 486 495 498 3 492 486 495 501 3 495 501
504 519 24 495 501 507 531 24 501 504 510 522
24 501 507 513 528 24 504 501 507 531 24 504
510 516 525 24 507 501 504 519 24 507 513 516
525 24 510 516 513 528 24 513 516 510 522 24
516 510 504 519 24 516 513 507 531 24 519 504
510 522 24 522 510 516 525 24 525 516 513 528
24 528 513 507 531 24 3 0 -30 -6 26 120
132 -126 -129 26 177 189 -183 -186 26 231 240 -234
-249 27 231 243 -237 -261 27 234 246 -240 -252 27
237 246 -243 -258 27 240 243 -246 -255 27 276 300
-270 -273 26 390 402 -396 -399 26 447 459 -453 -456
26 501 510 -504 -519 27 501 513 -507 -531 27 504
516 -510 -522 27 507 516 -513 -528 27 510 513 -516
-525 27
27 24 84 87 1 27 24 84 114 1 30 0
6 24 2 24 84 87 96 4 24 84 -87 96
5 24 84 -87 96 6 24 84 114 105 4 24
84 -114 105 5 24 84 -114 105 6 24 84 114
120 2 21 12 6 24 7 21 534 474 465 8
21 534 474 537 9 21 534 474 540 9 21 534
291 282 8 21 534 291 348 9 21 534 291 351
9 21 534 204 195 8 21 534 204 264 9 21
534 204 267 9 30 0 6 12 4 30 0 -6
12 5 30 0 -6 12 6 12 6 24 27 3
12 6 24 84 12 12 6 -24 84 13 12 21
534 474 8 12 21 534 291 8 12 21 534 204
8 6 0 30 33 1 6 0 30 36 1 6
12 21 534 14 6 12 21 78 9 6 12 21
81 9 6 24 84 87 1 6 24 84 114 1
0 6 12 21 7 0 6 24 27 3 0 6
24 84 16 0 6 -24 84 17 0 6 -24 84
18 0 30 36 39 19 30 36 39 42 20 30
36 39 45 20 30 36 39 48 20 33 30 36
39 21 123 120 126 132 1 120 126 132 138 4
120 126 -132 138 5 120 126 -132 138 6 120 126
132 177 2 114 120 126 132 1 105 114 120 123
3 105 114 120 126 12 105 114 -120 126 13 96
87 -84 114 3 96 105 114 120 7 87 84 -114
105 3 87 84 114 120 3 87 96 -105 114 7
84 87 -96 105 7 84 114 -105 96 7 84 114
120 123 3 84 114 120 126 16 84 114 -120 126
17 84 114 -120 126 18 180 177 183 189 1 177
183 189 195 4 177 183 -189 195 5 177 183 -189
195 6 177 183 189 207 2 147 138 132 177 7
138 132 177 180 3 138 132 177 183 12 138 132
-177 183 13 132 138 147 153 7 132 138 147 165
7 132 177 183 189 1 126 132 138 147 7 126
132 177 180 3 126 132 177 183 16 126 132 -177
183 17 126 132 -177 183 18 210 207 213 216 21
207 213 216 225 20 204 195 189 207 7 204 534
474 465 8 204 534 474 537 9 204 534 474 540
9 204 534 291 282 8 204 534 291 348 9 204
534 291 351 9 204 534 21 78 22 204 534 21
81 22 195 189 207 210 3 195 189 207 213 3
195 204 534 474 8 195 204 534 291 8 189 195
204 534 14 189 195 204 264 9 189 195 204 267
9 189 207 213 216 23 183 189 195 204 7 183
189 207 210 3 183 189 207 213 3 213 216 225
228 3 213 216 225 231 3 216 225 231 234 24
216 225 231 237 24 225 231 234 240 24 225 231
237 243 24 228 225 231 234 24 228 225 231 237
24 231 234 240 246 24 231 237 -243 246 24 234
231 237 243 24 234 240 -246 243 24 237 231 234
240 24 237 243 -246 240 24 297 294 354 357 1
297 294 354 384 1 294 276 270 300 2 294 354
357 366 4 294 354 -357 366 5 294 354 -357 366
6 294 354 384 375 4 294 354 -384 375 5 294
354 -384 375 6 294 354 384 390 2 291 282 276
294 7 291 534 474 465 8 291 534 474 537 9
291 534 474 540 9 291 534 204 264 22 291 534
204 267 22 291 534 21 78 22 291 534 21 81
22 282 276 270 300 4 282 276 -270 300 5 282
276 -270 300 6 282 276 294 297 3 282 276 294
354 12 282 276 -294 354 13 282 291 534 474 8
276 270 300 303 1 276 270 300 306 1 276 282
291 534 14 276 282 291 348 9 276 282 291 351
9 276 294 354 357 1 276 294 354 384 1 270
276 282 291 7 270 276 294 297 3 270 276 294
354 16 270 276 -294 354 17 270 276 -294 354 18
270 300 306 309 19 300 306 309 312 20 300 306
309 315 20 300 306 309 318 20 303 300 306 309
21 393 390 396 402 1 390 396 402 408 4 390
396 -402 408 5 390 396 -402 408 6 390 396 402
447 2 384 390 396 402 1 375 384 390 393 3
375 384 390 396 12 375 384 -390 396 13 366 357
-354 384 3 366 375 384 390 7 357 354 -384 375
3 357 354 384 390 3 357 366 -375 384 7 354
357 -366 375 7 354 384 -375 366 7 354 384 390
393 3 354 384 390 396 16 354 384 -390 396 17
354 384 -390 396 18 450 447 453 459 1 447 453
459 465 4 447 453 -459 465 5 447 453 -459 465
6 447 453 459 477 2 417 408 402 447 7 408
402 447 450 3 408 402 447 453 12 408 402 -447
453 13 402 408 417 423 7 402 408 417 435 7
402 447 453 459 1 396 402 408 417 7 396 402
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483 486 495 20 474 465 459 477 7 474 534 291
348 22 474 534 291 351 22 474 534 204 264 22
474 534 204 267 22 474 534 21 78 22 474 534
21 81 22 465 459 477 480 3 465 459 477 483
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465 474 540 9 459 477 483 486 23 453 459 465
474 7 453 459 477 480 3 453 459 477 483 3
483 486 495 498 3 483 486 495 501 3 486 495
501 504 24 486 495 501 507 24 495 501 504 510
24 495 501 507 513 24 498 495 501 504 24 498
495 501 507 24 501 504 510 516 24 501 507 -513
516 24 504 501 507 513 24 504 510 -516 513 24
507 501 504 510 24 507 513 -516 510 24 6 84
-24 -27 25 0 36 -30 -33 25 114 126 -120 -123
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213 -207 -210 25 216 231 -225 -228 25 276 354 -294
-297 25 270 306 -300 -303 25 384 396 -390 -393 25
294 357 -354 -384 26 402 453 -447 -450 25 459 483
-477 -480 25 486 501 -495 -498 25
2 3 4 5 6 7 8 9 10 11 12 13
14 29 3 4 5 9 11 12 13 4 5 6
7 8 9 10 11 12 13 27 28 29 30 39
179 5 6 7 8 9 10 11 29 6 7 8
9 10 11 27 28 29 69 98 159 179 7 8
9 27 28 179 8 9 27 28 179 9 27 28
66 69 89 90 95 98 117 118 156 159 179 180
181 10 11 29 30 31 32 33 36 39 40 41
29 30 39 12 13 14 15 16 17 13 14 14
15 16 17 18 19 20 21 22 23 24 25 26
15 16 17 18 19 20 21 22 23 24 25 26
16 17 18 19 20 21 22 23 24 25 26 17
18 19 20 21 22 23 24 25 26 18 19 20
21 22 23 24 25 26 19 20 20 0 22 23
23 0 25 26 26 0 28 69 98 159 179 69
98 159 179 30 31 32 33 34 35 36 37 38
39 40 41 42 43 31 32 33 34 35 36 37
38 39 40 41 32 33 34 35 36 39 33 34
35 36 39 34 35 36 37 38 39 40 41 35
36 37 38 39 36 37 38 39 37 38 39 40
41 42 43 38 39 40 41 39 40 41 40 41
42 43 44 45 41 42 43 42 43 44 45 46
47 60 43 44 45 44 45 46 47 48 49 50
60 61 62 45 46 47 60 46 47 48 49 50
51 52 56 60 61 62 63 64 47 48 49 50
60 61 62 48 49 50 51 52 53 54 55 56
57 58 59 60 61 62 49 50 51 52 56 60
50 51 52 56 60 51 52 53 54 55 56 57
58 59 60 52 53 54 55 56 57 58 59 53
54 55 56 57 58 59 54 55 56 55 56 56
57 58 59 58 59 59 0 61 62 63 64 65
66 70 62 63 64 63 64 65 66 67 68 69
70 71 72 64 65 66 70 65 66 67 68 69
70 71 72 73 89 90 179 66 67 68 69 70
71 72 67 68 69 70 71 72 89 90 98 159
179 68 69 70 89 90 179 69 70 89 90 179
70 89 90 95 98 117 118 156 159 179 180 181
71 72 73 74 75 76 72 73 73 74 75 76
77 78 74 75 76 77 78 79 80 75 76 77
78 76 77 78 77 78 79 80 81 82 84 88
78 79 80 79 80 81 82 83 84 85 87 88
80 81 82 83 84 85 86 88 81 82 83 84
86 87 88 82 83 84 85 86 87 83 85 86
87 88 84 85 86 87 88 85 86 87 88 0
90 98 159 179 98 159 179 92 93 94 95 96
97 98 99 100 101 102 103 104 119 93 94 95
99 101 102 103 94 95 96 97 98 99 100 101
102 103 117 118 119 120 129 179 95 96 97 98
99 100 101 119 96 97 98 99 100 101 117 118
119 159 179 97 98 99 117 118 179 98 99 117
118 179 99 117 118 156 159 179 180 181 100 101
119 120 121 122 123 126 129 130 131 119 120 129
102 103 104 105 106 107 103 104 104 105 106 107
108 109 110 111 112 113 114 115 116 105 106 107
108 109 110 111 112 113 114 115 116 106 107 108
109 110 111 112 113 114 115 116 107 108 109 110
111 112 113 114 115 116 108 109 110 111 112 113
114 115 116 109 110 110 0 112 113 113 0 115
116 116 0 118 159 179 159 179 120 121 122 123
124 125 126 127 128 129 130 131 132 133 121 122
123 124 125 126 127 128 129 130 131 122 123 124
125 126 129 123 124 125 126 129 124 125 126 127
128 129 130 131 125 126 127 128 129 126 127 128
129 127 128 129 130 131 132 133 128 129 130 131
129 130 131 130 131 132 133 134 135 131 132 133
132 133 134 135 136 137 150 133 134 135 134 135
136 137 138 139 140 150 151 152 135 136 137 150
136 137 138 139 140 141 142 146 150 151 152 153
154 137 138 139 140 150 151 152 138 139 140 141
142 143 144 145 146 147 148 149 150 151 152 139
140 141 142 146 150 140 141 142 146 150 141 142
143 144 145 146 147 148 149 150 142 143 144 145
146 147 148 149 143 144 145 146 147 148 149 144
145 146 145 146 146 147 148 149 148 149 149 0
151 152 153 154 155 156 160 152 153 154 153 154
155 156 157 158 159 160 161 162 154 155 156 160
155 156 157 158 159 160 161 162 163 179 180 181
156 157 158 159 160 161 162 157 158 159 160 161
162 179 180 181 158 159 160 179 180 181 159 160
179 180 181 160 179 180 181 161 162 163 164 165
166 162 163 163 164 165 166 167 168 164 165 166
167 168 169 170 165 166 167 168 166 167 168 167
168 169 170 171 172 174 178 168 169 170 169 170
171 172 173 174 175 177 178 170 171 172 173 174
175 176 178 171 172 173 174 176 177 178 172 173
174 175 176 177 173 175 176 177 178 174 175 176
177 178 175 176 177 178 0 180 181 181 0
N H CT H1 CT H1 H1 S1 C O C O OS CT CT CT CT HC HC HC
HC HC HC HC HC HC L1 L1 N CT H1 H1 CT HC HC CT HC HC CT H1
C O N H CT H1 CT HC HC CT HC CT HC HC HC CT HC HC HC C
O N H CT H1 CT H1 H1 S2 C O OS CT HC HC C O CA CA CA
CA CA CA HA HA HA HA HA L2 L2 N H CT H1 CT H1 H1 S3 C O
C O OS CT CT CT CT HC HC HC HC HC HC HC HC HC L1 L1 N CT
H1 H1 CT HC HC CT HC HC CT H1 C O N H CT H1 CT HC HC CT
HC CT HC HC HC CT HC HC HC C O N H CT H1 CT H1 H1 S4 C
O OS CT HC HC C O CA CA CA CA CA CA HA HA HA HA HA Ni L2
L2
M E M E 3 E E B M E B E S 3 3 3 3 E E E
E E E E E E E E M 3 E E 3 E E B E E M E
M E M E M E 3 E E 3 E 3 E E E 3 E E E M
E M E M E 3 E E B M E S 3 E E B E B B S
B S B E E E E E E E M E M E 3 E E B M E
B E S 3 3 3 3 E E E E E E E E E E E M 3
E E 3 E E B E E M E M E M E M E 3 E E 3
E 3 E E E 3 E E E M E M E M E 3 E E 3 M
E S 3 E E B E B B S B S B E E E E E E E
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Received on Sat Feb 27 2010 - 02:30:03 PST
