Ross,
thanks for your help. I am pretty certain that I did not change the files.
I checked the off file, and the same thing, H1 got replaced by H0.
I attached both files, I hope this works. The leaprc.ff99 file is as of
February 7; I am using Amber 8.
Thanks for your help.
Carsten
Ross Walker wrote:
> Dear Carsten
>
>
>>For atom: .R<GLY 300>.A<HA3 5> Could not find type: H0
>>Parameter file was not saved.
>>
>>How come that it assigns type HO to these two atoms?
>>I didnt change anything neither in the leaprc file, nor the off file.
>
>
> Are you certain nothing was changed? Check the off file and see what atom
> types are assigned to these atoms. If these are regular glycine residues
> then those atoms should be type H1. Chances are something has changed in
> your off file. Also, check the leaprc.ff99 file, what is the modification
> date for this file?
>
> Something must have been changed in your files for this to happen. If you
> still have problems post you off file and leaprc.ff99 file and I'll take a
> look.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Department of Molecular Biology TPC15 |
> | The Scripps Research Institute |
> | Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk/ | PGP Key available on request |
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
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--
Carsten Detering
University of Washington
Seattle, WA 98195
Fon 206.543.5081
Fax 206.685.8665
!!index array str
"complex2"
!entry.complex2.unit.atoms table str name str type int typex int resx int flags int seq int elmnt dbl chg
"N" "N3" 0 1 131076 1 7 -0.202000
"H2" "H" 0 1 131076 2 1 0.312000
"H3" "H" 0 1 131076 3 1 0.312000
"CD" "CT" 0 1 131076 4 6 -0.012000
"HD2" "HP" 0 1 131076 5 1 0.100000
"HD3" "HP" 0 1 131076 6 1 0.100000
"CG" "CT" 0 1 131076 7 6 -0.121000
"HG2" "HC" 0 1 131076 8 1 0.100000
"HG3" "HC" 0 1 131076 9 1 0.100000
"CB" "CT" 0 1 131076 10 6 -0.115000
"HB2" "HC" 0 1 131076 11 1 0.100000
"HB3" "HC" 0 1 131076 12 1 0.100000
"CA" "CT" 0 1 131076 13 6 0.100000
"HA" "HP" 0 1 131076 14 1 0.100000
"C" "C" 0 1 131076 15 6 0.526000
"O" "O" 0 1 131076 16 8 -0.500000
"N" "N" 0 2 131076 1 7 -0.088116
"CD" "CT" 0 2 131076 2 6 -0.011906
"HD2" "H1" 0 2 131076 3 1 0.043951
"HD3" "H1" 0 2 131076 4 1 0.043950
"CG" "CT" 0 2 131076 5 6 0.013059
"HG2" "HC" 0 2 131076 6 1 0.019574
"HG3" "HC" 0 2 131076 7 1 0.019574
"CB" "CT" 0 2 131076 8 6 -0.003351
"HB2" "HC" 0 2 131076 9 1 0.019352
"HB3" "HC" 0 2 131076 10 1 0.019352
"CA" "CT" 0 2 131076 11 6 -0.034577
"HA" "H1" 0 2 131076 12 1 0.059977
"C" "C" 0 2 131076 13 6 0.333720
"O" "O" 0 2 131076 14 8 -0.434559
"N" "N" 0 3 131076 1 7 -0.528120
"H" "H" 0 3 131076 2 1 0.281695
"CA" "CT" 0 3 131076 3 6 0.031249
"HA" "H1" 0 3 131076 4 1 0.085175
"CB" "CT" 0 3 131076 5 6 -0.152267
"HB2" "HC" 0 3 131076 6 1 0.054608
"HB3" "HC" 0 3 131076 7 1 0.054608
"CG" "CC" 0 3 131076 8 6 0.278406
"ND1" "NB" 0 3 131076 9 7 -0.423316
"CE1" "CR" 0 3 131076 10 6 0.025960
"HE1" "H5" 0 3 131076 11 1 0.126832
"NE2" "NA" 0 3 131076 12 7 -0.097984
"HE2" "H" 0 3 131076 13 1 0.266865
"CD2" "CW" 0 3 131076 14 6 -0.297563
"HD2" "H4" 0 3 131076 15 1 0.160413
"C" "C" 0 3 131076 16 6 0.662405
"O" "O" 0 3 131076 17 8 -0.528966
"N" "N" 0 4 131076 1 7 -0.374282
"H" "H" 0 4 131076 2 1 0.253981
"CA" "CT" 0 4 131076 3 6 -0.128844
"HA2" "H0" 0 4 131076 4 1 0.088859
"HA3" "H0" 0 4 131076 5 1 0.088859
"C" "C" 0 4 131076 6 6 0.580584
"O" "O" 0 4 131076 7 8 -0.509157
"N" "N" 0 5 131076 1 7 -0.423392
"H" "H" 0 5 131076 2 1 0.306811
"CA" "CT" 0 5 131076 3 6 0.031633
"HA" "H1" 0 5 131076 4 1 0.065100
"CB" "CT" 0 5 131076 5 6 0.074772
"HB2" "HC" 0 5 131076 6 1 -0.003535
"HB3" "HC" 0 5 131076 7 1 -0.003535
"CG" "CT" 0 5 131076 8 6 -0.033909
"HG2" "HC" 0 5 131076 9 1 -0.004135
"HG3" "HC" 0 5 131076 10 1 -0.004135
"CD" "C" 0 5 131076 11 6 0.765188
"OE1" "O2" 0 5 131076 12 8 -0.824035
"OE2" "O2" 0 5 131076 13 8 -0.824035
"C" "C" 0 5 131076 14 6 0.469735
"O" "O" 0 5 131076 15 8 -0.592528
"N" "N" 0 6 131076 1 7 -0.355153
"H" "H" 0 6 131076 2 1 0.262417
"CA" "CT" 0 6 131076 3 6 -0.101497
"HA" "H1" 0 6 131076 4 1 0.136951
"CB" "CT" 0 6 131076 5 6 -0.144399
"HB2" "HC" 0 6 131076 6 1 0.052533
"HB3" "HC" 0 6 131076 7 1 0.052533
"CG" "CT" 0 6 131076 8 6 0.191982
"HG" "HC" 0 6 131076 9 1 0.000825
"CD1" "CT" 0 6 131076 10 6 -0.123036
"HD11" "HC" 0 6 131076 11 1 0.022376
"HD12" "HC" 0 6 131076 12 1 0.022376
"HD13" "HC" 0 6 131076 13 1 0.022376
"CD2" "CT" 0 6 131076 14 6 -0.123036
"HD21" "HC" 0 6 131076 15 1 0.022376
"HD22" "HC" 0 6 131076 16 1 0.022376
"HD23" "HC" 0 6 131076 17 1 0.022376
"C" "C" 0 6 131076 18 6 0.573471
"O" "O" 0 6 131076 19 8 -0.557847
"N" "N" 0 7 131076 1 7 -0.387353
"H" "H" 0 7 131076 2 1 0.300605
"CA" "CT" 0 7 131076 3 6 0.037470
"HA" "H1" 0 7 131076 4 1 0.152255
"CB" "CT" 0 7 131076 5 6 -0.032112
"HB2" "HC" 0 7 131076 6 1 0.030995
"HB3" "HC" 0 7 131076 7 1 0.030995
"CG" "CT" 0 7 131076 8 6 -0.020264
"HG2" "HC" 0 7 131076 9 1 0.030791
"HG3" "HC" 0 7 131076 10 1 0.030791
"CD" "C" 0 7 131076 11 6 0.667812
"OE1" "O" 0 7 131076 12 8 -0.628483
"NE2" "N" 0 7 131076 13 7 -0.883393
"HE21" "H" 0 7 131076 14 1 0.408312
"HE22" "H" 0 7 131076 15 1 0.408312
"C" "C" 0 7 131076 16 6 0.418577
"O" "O" 0 7 131076 17 8 -0.565310
"N" "N" 0 8 131076 1 7 -0.487560
"H" "H" 0 8 131076 2 1 0.263521
"CA" "CT" 0 8 131076 3 6 0.009614
"HA" "H1" 0 8 131076 4 1 0.095501
"CB" "CT" 0 8 131076 5 6 -0.051853
"HB2" "HC" 0 8 131076 6 1 0.019145
"HB3" "HC" 0 8 131076 7 1 0.019145
"CG" "CA" 0 8 131076 8 6 0.112601
"CD1" "CA" 0 8 131076 9 6 -0.183461
"HD1" "HA" 0 8 131076 10 1 0.132715
"CE1" "CA" 0 8 131076 11 6 -0.181823
"HE1" "HA" 0 8 131076 12 1 0.137303
"CZ" "C" 0 8 131076 13 6 0.206277
"OH" "OH" 0 8 131076 14 8 -0.421233
"HH" "HO" 0 8 131076 15 1 0.329691
"CE2" "CA" 0 8 131076 16 6 -0.181823
"HE2" "HA" 0 8 131076 17 1 0.137303
"CD2" "CA" 0 8 131076 18 6 -0.183461
"HD2" "HA" 0 8 131076 19 1 0.132715
"C" "C" 0 8 131076 20 6 0.622290
"O" "O" 0 8 131076 21 8 -0.526607
"N" "N" 0 9 131076 1 7 -0.355153
"H" "H" 0 9 131076 2 1 0.262417
"CA" "CT" 0 9 131076 3 6 -0.101497
"HA" "H1" 0 9 131076 4 1 0.136951
"CB" "CT" 0 9 131076 5 6 -0.144399
"HB2" "HC" 0 9 131076 6 1 0.052533
"HB3" "HC" 0 9 131076 7 1 0.052533
"CG" "CT" 0 9 131076 8 6 0.191982
"HG" "HC" 0 9 131076 9 1 0.000825
"CD1" "CT" 0 9 131076 10 6 -0.123036
"HD11" "HC" 0 9 131076 11 1 0.022376
"HD12" "HC" 0 9 131076 12 1 0.022376
"HD13" "HC" 0 9 131076 13 1 0.022376
"CD2" "CT" 0 9 131076 14 6 -0.123036
"HD21" "HC" 0 9 131076 15 1 0.022376
"HD22" "HC" 0 9 131076 16 1 0.022376
"HD23" "HC" 0 9 131076 17 1 0.022376
"C" "C" 0 9 131076 18 6 0.573471
"O" "O" 0 9 131076 19 8 -0.557847
"N" "N" 0 10 131076 1 7 -0.374282
"H" "H" 0 10 131076 2 1 0.253981
"CA" "CT" 0 10 131076 3 6 -0.128844
"HA2" "H0" 0 10 131076 4 1 0.088859
"HA3" "H0" 0 10 131076 5 1 0.088859
"C" "C" 0 10 131076 6 6 0.580584
"O" "O" 0 10 131076 7 8 -0.509157
"N" "N" 0 11 131076 1 7 -0.387353
"H" "H" 0 11 131076 2 1 0.300605
"CA" "CT" 0 11 131076 3 6 0.037470
"HA" "H1" 0 11 131076 4 1 0.152255
"CB" "CT" 0 11 131076 5 6 -0.032112
"HB2" "HC" 0 11 131076 6 1 0.030995
"HB3" "HC" 0 11 131076 7 1 0.030995
"CG" "CT" 0 11 131076 8 6 -0.020264
"HG2" "HC" 0 11 131076 9 1 0.030791
"HG3" "HC" 0 11 131076 10 1 0.030791
"CD" "C" 0 11 131076 11 6 0.667812
"OE1" "O" 0 11 131076 12 8 -0.628483
"NE2" "N" 0 11 131076 13 7 -0.883393
"HE21" "H" 0 11 131076 14 1 0.408312
"HE22" "H" 0 11 131076 15 1 0.408312
"C" "C" 0 11 131076 16 6 0.418577
"O" "O" 0 11 131076 17 8 -0.565310
"N" "N" 0 12 131076 1 7 -0.451047
"H" "H" 0 12 131076 2 1 0.328831
"CA" "CT" 0 12 131076 3 6 -0.101874
"HA" "H1" 0 12 131076 4 1 0.174193
"CB" "CT" 0 12 131076 5 6 0.062238
"HB" "HC" 0 12 131076 6 1 0.061662
"CG2" "CT" 0 12 131076 7 6 -0.129989
"HG21" "HC" 0 12 131076 8 1 0.030227
"HG22" "HC" 0 12 131076 9 1 0.030227
"HG23" "HC" 0 12 131076 10 1 0.030227
"CG1" "CT" 0 12 131076 11 6 0.022230
"HG12" "HC" 0 12 131076 12 1 0.011551
"HG13" "HC" 0 12 131076 13 1 0.011551
"CD1" "CT" 0 12 131076 14 6 -0.101251
"HD11" "HC" 0 12 131076 15 1 0.023792
"HD12" "HC" 0 12 131076 16 1 0.023792
"HD13" "HC" 0 12 131076 17 1 0.023792
"C" "C" 0 12 131076 18 6 0.569383
"O" "O" 0 12 131076 19 8 -0.619535
"N" "N" 0 13 131076 1 7 -0.387353
"H" "H" 0 13 131076 2 1 0.300605
"CA" "CT" 0 13 131076 3 6 0.037470
"HA" "H1" 0 13 131076 4 1 0.152255
"CB" "CT" 0 13 131076 5 6 -0.032112
"HB2" "HC" 0 13 131076 6 1 0.030995
"HB3" "HC" 0 13 131076 7 1 0.030995
"CG" "CT" 0 13 131076 8 6 -0.020264
"HG2" "HC" 0 13 131076 9 1 0.030791
"HG3" "HC" 0 13 131076 10 1 0.030791
"CD" "C" 0 13 131076 11 6 0.667812
"OE1" "O" 0 13 131076 12 8 -0.628483
"NE2" "N" 0 13 131076 13 7 -0.883393
"HE21" "H" 0 13 131076 14 1 0.408312
"HE22" "H" 0 13 131076 15 1 0.408312
"C" "C" 0 13 131076 16 6 0.418577
"O" "O" 0 13 131076 17 8 -0.565310
"N" "N" 0 14 131076 1 7 -0.528120
"H" "H" 0 14 131076 2 1 0.281695
"CA" "CT" 0 14 131076 3 6 0.031249
"HA" "H1" 0 14 131076 4 1 0.085175
"CB" "CT" 0 14 131076 5 6 -0.152267
"HB2" "HC" 0 14 131076 6 1 0.054608
"HB3" "HC" 0 14 131076 7 1 0.054608
"CG" "CC" 0 14 131076 8 6 0.278406
"ND1" "NB" 0 14 131076 9 7 -0.423316
"CE1" "CR" 0 14 131076 10 6 0.025960
"HE1" "H5" 0 14 131076 11 1 0.126832
"NE2" "NA" 0 14 131076 12 7 -0.097984
"HE2" "H" 0 14 131076 13 1 0.266865
"CD2" "CW" 0 14 131076 14 6 -0.297563
"HD2" "H4" 0 14 131076 15 1 0.160413
"C" "C" 0 14 131076 16 6 0.662405
"O" "O" 0 14 131076 17 8 -0.528966
"N" "N" 0 15 131076 1 7 -0.451047
"H" "H" 0 15 131076 2 1 0.328831
"CA" "CT" 0 15 131076 3 6 -0.101874
"HA" "H1" 0 15 131076 4 1 0.174193
"CB" "CT" 0 15 131076 5 6 0.062238
"HB" "HC" 0 15 131076 6 1 0.061662
"CG2" "CT" 0 15 131076 7 6 -0.129989
"HG21" "HC" 0 15 131076 8 1 0.030227
"HG22" "HC" 0 15 131076 9 1 0.030227
"HG23" "HC" 0 15 131076 10 1 0.030227
"CG1" "CT" 0 15 131076 11 6 0.022230
"HG12" "HC" 0 15 131076 12 1 0.011551
"HG13" "HC" 0 15 131076 13 1 0.011551
"CD1" "CT" 0 15 131076 14 6 -0.101251
"HD11" "HC" 0 15 131076 15 1 0.023792
"HD12" "HC" 0 15 131076 16 1 0.023792
"HD13" "HC" 0 15 131076 17 1 0.023792
"C" "C" 0 15 131076 18 6 0.569383
"O" "O" 0 15 131076 19 8 -0.619535
"N" "N" 0 16 131076 1 7 -0.355153
"H" "H" 0 16 131076 2 1 0.262417
"CA" "CT" 0 16 131076 3 6 -0.101497
"HA" "H1" 0 16 131076 4 1 0.136951
"CB" "CT" 0 16 131076 5 6 -0.144399
"HB2" "HC" 0 16 131076 6 1 0.052533
"HB3" "HC" 0 16 131076 7 1 0.052533
"CG" "CT" 0 16 131076 8 6 0.191982
"HG" "HC" 0 16 131076 9 1 0.000825
"CD1" "CT" 0 16 131076 10 6 -0.123036
"HD11" "HC" 0 16 131076 11 1 0.022376
"HD12" "HC" 0 16 131076 12 1 0.022376
"HD13" "HC" 0 16 131076 13 1 0.022376
"CD2" "CT" 0 16 131076 14 6 -0.123036
"HD21" "HC" 0 16 131076 15 1 0.022376
"HD22" "HC" 0 16 131076 16 1 0.022376
"HD23" "HC" 0 16 131076 17 1 0.022376
"C" "C" 0 16 131076 18 6 0.573471
"O" "O" 0 16 131076 19 8 -0.557847
"N" "N" 0 17 131076 1 7 -0.300879
"H" "H" 0 17 131076 2 1 0.233693
"CA" "CT" 0 17 131076 3 6 -0.131381
"HA" "H1" 0 17 131076 4 1 0.053266
"CB" "CT" 0 17 131076 5 6 0.036707
"HB2" "HC" 0 17 131076 6 1 0.028012
"HB3" "HC" 0 17 131076 7 1 0.028012
"CG" "CT" 0 17 131076 8 6 0.012454
"HG2" "HC" 0 17 131076 9 1 0.002964
"HG3" "HC" 0 17 131076 10 1 0.002964
"CD" "CT" 0 17 131076 11 6 0.126329
"HD2" "H1" 0 17 131076 12 1 0.068148
"HD3" "H1" 0 17 131076 13 1 0.068148
"NE" "N2" 0 17 131076 14 7 -0.464890
"HE" "H" 0 17 131076 15 1 0.326274
"CZ" "CA" 0 17 131076 16 6 0.565543
"NH1" "N2" 0 17 131076 17 7 -0.685774
"HH11" "H" 0 17 131076 18 1 0.391052
"HH12" "H" 0 17 131076 19 1 0.391052
"NH2" "N2" 0 17 131076 20 7 -0.685774
"HH21" "H" 0 17 131076 21 1 0.391052
"HH22" "H" 0 17 131076 22 1 0.391052
"C" "C" 0 17 131076 23 6 0.730308
"O" "O" 0 17 131076 24 8 -0.578332
"N" "N" 0 18 131076 1 7 -0.396165
"H" "H" 0 18 131076 2 1 0.295187
"CA" "CT" 0 18 131076 3 6 -0.073501
"HA" "H1" 0 18 131076 4 1 0.140510
"CB" "CT" 0 18 131076 5 6 -0.221371
"HB2" "H1" 0 18 131076 6 1 0.146537
"HB3" "H1" 0 18 131076 7 1 0.146537
"SG" "SH" 0 18 131076 8 16 -0.285182
"HG" "HS" 0 18 131076 9 1 0.189274
"C" "C" 0 18 131076 10 6 0.643035
"O" "O" 0 18 131076 11 8 -0.584861
"N" "N" 0 19 131076 1 7 -0.374282
"H" "H" 0 19 131076 2 1 0.253981
"CA" "CT" 0 19 131076 3 6 -0.128844
"HA2" "H0" 0 19 131076 4 1 0.088859
"HA3" "H0" 0 19 131076 5 1 0.088859
"C" "C" 0 19 131076 6 6 0.580584
"O" "O" 0 19 131076 7 8 -0.509157
"N" "N" 0 20 131076 1 7 -0.450087
"H" "H" 0 20 131076 2 1 0.440048
"CA" "CT" 0 20 131076 3 6 -0.051858
"HA" "H1" 0 20 131076 4 1 -0.026204
"CB" "CT" 0 20 131076 5 6 0.395217
"HB" "HC" 0 20 131076 6 1 -0.115672
"CG1" "CT" 0 20 131076 7 6 -0.090132
"HG11" "HC" 0 20 131076 8 1 -0.008985
"HG12" "HC" 0 20 131076 9 1 -0.008985
"HG13" "HC" 0 20 131076 10 1 -0.008985
"CG2" "CT" 0 20 131076 11 6 -0.090132
"HG21" "HC" 0 20 131076 12 1 -0.008985
"HG22" "HC" 0 20 131076 13 1 -0.008985
"HG23" "HC" 0 20 131076 14 1 -0.008985
"C" "C" 0 20 131076 15 6 0.447359
"O" "O" 0 20 131076 16 8 -0.404629
"N" "N" 0 21 131076 1 7 -0.300879
"H" "H" 0 21 131076 2 1 0.233693
"CA" "CT" 0 21 131076 3 6 -0.131381
"HA" "H1" 0 21 131076 4 1 0.053266
"CB" "CT" 0 21 131076 5 6 0.036707
"HB2" "HC" 0 21 131076 6 1 0.028012
"HB3" "HC" 0 21 131076 7 1 0.028012
"CG" "CT" 0 21 131076 8 6 0.012454
"HG2" "HC" 0 21 131076 9 1 0.002964
"HG3" "HC" 0 21 131076 10 1 0.002964
"CD" "CT" 0 21 131076 11 6 0.126329
"HD2" "H1" 0 21 131076 12 1 0.068148
"HD3" "H1" 0 21 131076 13 1 0.068148
"NE" "N2" 0 21 131076 14 7 -0.464890
"HE" "H" 0 21 131076 15 1 0.326274
"CZ" "CA" 0 21 131076 16 6 0.565543
"NH1" "N2" 0 21 131076 17 7 -0.685774
"HH11" "H" 0 21 131076 18 1 0.391052
"HH12" "H" 0 21 131076 19 1 0.391052
"NH2" "N2" 0 21 131076 20 7 -0.685774
"HH21" "H" 0 21 131076 21 1 0.391052
"HH22" "H" 0 21 131076 22 1 0.391052
"C" "C" 0 21 131076 23 6 0.730308
"O" "O" 0 21 131076 24 8 -0.578332
"N" "N" 0 22 131076 1 7 -0.435875
"H" "H" 0 22 131076 2 1 0.251302
"CA" "CT" 0 22 131076 3 6 -0.038773
"HA" "H1" 0 22 131076 4 1 0.129478
"CB" "CT" 0 22 131076 5 6 -0.108273
"HB2" "HC" 0 22 131076 6 1 0.045214
"HB3" "HC" 0 22 131076 7 1 0.045214
"CG" "CT" 0 22 131076 8 6 0.033341
"HG2" "HC" 0 22 131076 9 1 0.010208
"HG3" "HC" 0 22 131076 10 1 0.010208
"CD" "CT" 0 22 131076 11 6 -0.047841
"HD2" "HC" 0 22 131076 12 1 0.070715
"HD3" "HC" 0 22 131076 13 1 0.070715
"CE" "CT" 0 22 131076 14 6 -0.069974
"HE2" "HP" 0 22 131076 15 1 0.119522
"HE3" "HP" 0 22 131076 16 1 0.119522
"NZ" "N3" 0 22 131076 17 7 -0.250358
"HZ1" "H" 0 22 131076 18 1 0.294561
"HZ2" "H" 0 22 131076 19 1 0.294561
"HZ3" "H" 0 22 131076 20 1 0.294561
"C" "C" 0 22 131076 21 6 0.725129
"O" "O" 0 22 131076 22 8 -0.563157
"N" "N" 0 23 131076 1 7 -0.558201
"H" "H" 0 23 131076 2 1 0.319676
"CA" "CT" 0 23 131076 3 6 0.007225
"HA" "H1" 0 23 131076 4 1 0.082375
"CB" "CT" 0 23 131076 5 6 -0.047555
"HB2" "HC" 0 23 131076 6 1 -0.014836
"HB3" "HC" 0 23 131076 7 1 -0.014836
"CG" "C" 0 23 131076 8 6 0.745168
"OD1" "O2" 0 23 131076 9 8 -0.730385
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"OG1" "OH" 0 26 131076 11 8 -0.601931
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"OG" "OH" 0 32 131076 8 8 -0.640312
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"O" "O" 0 32 131076 11 8 -0.580829
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"CG" "CA" 0 34 131076 8 6 0.021313
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"O" "O" 0 34 131076 20 8 -0.506795
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"CG" "CT" 0 36 131076 8 6 -0.208167
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"SD" "S" 0 36 131076 11 16 -0.211958
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"O" "O" 0 36 131076 17 8 -0.566424
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"C" "C" 0 38 131076 9 6 0.570224
"O" "O" 0 38 131076 10 8 -0.555129
"N" "N" 0 39 131076 1 7 -0.300879
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"C" "C" 0 39 131076 23 6 0.730308
"O" "O" 0 39 131076 24 8 -0.578332
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"O" "O" 0 40 131076 21 8 -0.526607
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"OG" "OH" 0 41 131076 8 8 -0.640312
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"O" "O" 0 41 131076 11 8 -0.580829
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"O" "O" 0 42 131076 19 8 -0.557847
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"HA" "H1" 0 43 131076 4 1 0.053266
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"CG" "CT" 0 43 131076 8 6 0.012454
"HG2" "HC" 0 43 131076 9 1 0.002964
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"CZ" "CA" 0 43 131076 16 6 0.565543
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"HH11" "H" 0 43 131076 18 1 0.391052
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"C" "C" 0 43 131076 23 6 0.730308
"O" "O" 0 43 131076 24 8 -0.578332
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"O" "O" 0 44 131076 12 8 -0.501445
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"OE1" "O2" 0 45 131076 12 8 -0.824035
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"O" "O" 0 45 131076 15 8 -0.592528
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"HB3" "HC" 0 46 131076 7 1 0.060989
"CG" "CA" 0 46 131076 8 6 0.021313
"CD1" "CA" 0 46 131076 9 6 -0.083109
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"HE1" "HA" 0 46 131076 12 1 0.123731
"CZ" "CA" 0 46 131076 13 6 -0.099824
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"O" "O" 0 46 131076 20 8 -0.506795
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"CB" "CT" 0 47 131076 8 6 -0.003351
"HB2" "HC" 0 47 131076 9 1 0.019352
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"CA" "CT" 0 47 131076 11 6 -0.034577
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"C" "C" 0 47 131076 13 6 0.333720
"O" "O" 0 47 131076 14 8 -0.434559
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"CB" "CT" 0 48 131076 5 6 -0.144399
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"CG" "CT" 0 48 131076 8 6 0.191982
"HG" "HC" 0 48 131076 9 1 0.000825
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"O" "O" 0 48 131076 19 8 -0.557847
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"OG" "OH" 0 78 131076 8 8 -0.640312
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"O" "O" 0 78 131076 11 8 -0.580829
"N" "N" 0 79 131076 1 7 -0.435875
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"CG" "CT" 0 79 131076 8 6 0.033341
"HG2" "HC" 0 79 131076 9 1 0.010208
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"HD2" "HC" 0 79 131076 12 1 0.070715
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"CE" "CT" 0 79 131076 14 6 -0.069974
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"O" "O" 0 79 131076 22 8 -0.563157
"N" "N" 0 80 131076 1 7 -0.374282
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"O" "O" 0 80 131076 7 8 -0.509157
"N" "N" 0 81 131076 1 7 -0.450087
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"CG1" "CT" 0 81 131076 7 6 -0.090132
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"HG12" "HC" 0 81 131076 9 1 -0.008985
"HG13" "HC" 0 81 131076 10 1 -0.008985
"CG2" "CT" 0 81 131076 11 6 -0.090132
"HG21" "HC" 0 81 131076 12 1 -0.008985
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"HG23" "HC" 0 81 131076 14 1 -0.008985
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"O" "O" 0 81 131076 16 8 -0.404629
"N" "N" 0 82 131076 1 7 -0.435875
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"HB3" "HC" 0 82 131076 7 1 0.045214
"CG" "CT" 0 82 131076 8 6 0.033341
"HG2" "HC" 0 82 131076 9 1 0.010208
"HG3" "HC" 0 82 131076 10 1 0.010208
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"HD2" "HC" 0 82 131076 12 1 0.070715
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"CE" "CT" 0 82 131076 14 6 -0.069974
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"O" "O" 0 82 131076 22 8 -0.563157
"N" "N" 0 83 131076 1 7 -0.451047
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"CB" "CT" 0 83 131076 5 6 0.062238
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"CG2" "CT" 0 83 131076 7 6 -0.129989
"HG21" "HC" 0 83 131076 8 1 0.030227
"HG22" "HC" 0 83 131076 9 1 0.030227
"HG23" "HC" 0 83 131076 10 1 0.030227
"CG1" "CT" 0 83 131076 11 6 0.022230
"HG12" "HC" 0 83 131076 12 1 0.011551
"HG13" "HC" 0 83 131076 13 1 0.011551
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"HD12" "HC" 0 83 131076 16 1 0.023792
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"C" "C" 0 83 131076 18 6 0.569383
"O" "O" 0 83 131076 19 8 -0.619535
"N" "N" 0 84 131076 1 7 -0.427579
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"CB" "CT" 0 84 131076 5 6 -0.098364
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"HB3" "HC" 0 84 131076 7 1 0.065424
"CG" "C*" 0 84 131076 8 6 -0.099797
"CD1" "CW" 0 84 131076 9 6 -0.174053
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"NE1" "NA" 0 84 131076 11 7 -0.298433
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"CE2" "CN" 0 84 131076 13 6 0.141523
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"CH2" "CA" 0 84 131076 16 6 -0.133022
"HH2" "HA" 0 84 131076 17 1 0.119467
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"C" "C" 0 84 131076 23 6 0.584129
"O" "O" 0 84 131076 24 8 -0.494730
"N" "N" 0 85 131076 1 7 -0.558201
"H" "H" 0 85 131076 2 1 0.319676
"CA" "CT" 0 85 131076 3 6 0.007225
"HA" "H1" 0 85 131076 4 1 0.082375
"CB" "CT" 0 85 131076 5 6 -0.047555
"HB2" "HC" 0 85 131076 6 1 -0.014836
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"CG" "C" 0 85 131076 8 6 0.745168
"OD1" "O2" 0 85 131076 9 8 -0.730385
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"O" "O" 0 85 131076 12 8 -0.501445
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"CB" "CT" 0 86 131076 5 6 -0.229951
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"HB2" "HC" 0 86 131076 7 1 0.077428
"HB3" "HC" 0 86 131076 8 1 0.077428
"C" "C" 0 86 131076 9 6 0.570224
"O" "O" 0 86 131076 10 8 -0.555129
"N" "N" 0 87 131076 1 7 -0.430106
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"CA" "CT" 0 87 131076 3 6 0.044609
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"CB" "CT" 0 87 131076 5 6 -0.093650
"HB2" "HC" 0 87 131076 6 1 0.043321
"HB3" "HC" 0 87 131076 7 1 0.043321
"CG" "C" 0 87 131076 8 6 0.583519
"OD1" "O" 0 87 131076 9 8 -0.526813
"ND2" "N" 0 87 131076 10 7 -0.781735
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"O" "O" 0 87 131076 14 8 -0.523909
"N" "N" 0 88 131076 1 7 -0.374282
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"O" "O" 0 88 131076 7 8 -0.509157
"N" "N" 0 89 131076 1 7 -0.541430
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"CA" "CT" 0 89 131076 3 6 0.118140
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"CB" "CT" 0 89 131076 5 6 0.146998
"HB2" "H1" 0 89 131076 6 1 0.040081
"HB3" "H1" 0 89 131076 7 1 0.040081
"OG" "OH" 0 89 131076 8 8 -0.640312
"HG" "HO" 0 89 131076 9 1 0.446255
"C" "C" 0 89 131076 10 6 0.483424
"O" "O" 0 89 131076 11 8 -0.580829
"N" "N" 0 90 131076 1 7 -0.300879
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"HA" "H1" 0 90 131076 4 1 0.053266
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"CG" "CT" 0 90 131076 8 6 0.012454
"HG2" "HC" 0 90 131076 9 1 0.002964
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"CZ" "CA" 0 90 131076 16 6 0.565543
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"C" "C" 0 90 131076 23 6 0.730308
"O" "O" 0 90 131076 24 8 -0.578332
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"CB" "CT" 0 91 131076 5 6 -0.047555
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"OD2" "O2" 0 91 131076 10 8 -0.730385
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"HB3" "HC" 0 92 131076 7 1 0.060989
"CG" "CA" 0 92 131076 8 6 0.021313
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"O" "O" 0 93 131076 19 8 -0.557847
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"OD2" "O2" 0 94 131076 10 8 -0.730385
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"O" "O" 0 95 131076 11 8 -0.580829
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"HD22" "HC" 0 96 131076 16 1 0.022376
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"O" "O" 0 96 131076 19 8 -0.557847
"N" "N" 0 97 131076 1 7 -0.374282
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"HA" "H1" 0 98 131076 4 1 0.102448
"CB" "CT" 0 98 131076 5 6 -0.098720
"HB2" "HC" 0 98 131076 6 1 0.060989
"HB3" "HC" 0 98 131076 7 1 0.060989
"CG" "CA" 0 98 131076 8 6 0.021313
"CD1" "CA" 0 98 131076 9 6 -0.083109
"HD1" "HA" 0 98 131076 10 1 0.098466
"CE1" "CA" 0 98 131076 11 6 -0.156974
"HE1" "HA" 0 98 131076 12 1 0.123731
"CZ" "CA" 0 98 131076 13 6 -0.099824
"HZ" "HA" 0 98 131076 14 1 0.114679
"CE2" "CA" 0 98 131076 15 6 -0.156974
"HE2" "HA" 0 98 131076 16 1 0.123731
"CD2" "CA" 0 98 131076 17 6 -0.083109
"HD2" "HA" 0 98 131076 18 1 0.098466
"C" "C" 0 98 131076 19 6 0.547987
"O" "O" 0 98 131076 20 8 -0.506795
"N" "N" 0 99 131076 1 7 -0.541430
"H" "H" 0 99 131076 2 1 0.345415
"CA" "CT" 0 99 131076 3 6 0.118140
"HA" "H1" 0 99 131076 4 1 0.142177
"CB" "CT" 0 99 131076 5 6 0.146998
"HB2" "H1" 0 99 131076 6 1 0.040081
"HB3" "H1" 0 99 131076 7 1 0.040081
"OG" "OH" 0 99 131076 8 8 -0.640312
"HG" "HO" 0 99 131076 9 1 0.446255
"C" "C" 0 99 131076 10 6 0.483424
"O" "O" 0 99 131076 11 8 -0.580829
"N" "N" 0 100 131076 1 7 -0.245382
"H" "H" 0 100 131076 2 1 0.255339
"CA" "CT" 0 100 131076 3 6 -0.271249
"HA" "H1" 0 100 131076 4 1 0.163757
"CB" "CT" 0 100 131076 5 6 0.237868
"HB" "H1" 0 100 131076 6 1 0.044688
"CG2" "CT" 0 100 131076 7 6 -0.176489
"HG21" "HC" 0 100 131076 8 1 0.060019
"HG22" "HC" 0 100 131076 9 1 0.060019
"HG23" "HC" 0 100 131076 10 1 0.060019
"OG1" "OH" 0 100 131076 11 8 -0.601931
"HG1" "HO" 0 100 131076 12 1 0.405484
"C" "C" 0 100 131076 13 6 0.559878
"O" "O" 0 100 131076 14 8 -0.552020
"N" "N" 0 101 131076 1 7 -0.300879
"H" "H" 0 101 131076 2 1 0.233693
"CA" "CT" 0 101 131076 3 6 -0.131381
"HA" "H1" 0 101 131076 4 1 0.053266
"CB" "CT" 0 101 131076 5 6 0.036707
"HB2" "HC" 0 101 131076 6 1 0.028012
"HB3" "HC" 0 101 131076 7 1 0.028012
"CG" "CT" 0 101 131076 8 6 0.012454
"HG2" "HC" 0 101 131076 9 1 0.002964
"HG3" "HC" 0 101 131076 10 1 0.002964
"CD" "CT" 0 101 131076 11 6 0.126329
"HD2" "H1" 0 101 131076 12 1 0.068148
"HD3" "H1" 0 101 131076 13 1 0.068148
"NE" "N2" 0 101 131076 14 7 -0.464890
"HE" "H" 0 101 131076 15 1 0.326274
"CZ" "CA" 0 101 131076 16 6 0.565543
"NH1" "N2" 0 101 131076 17 7 -0.685774
"HH11" "H" 0 101 131076 18 1 0.391052
"HH12" "H" 0 101 131076 19 1 0.391052
"NH2" "N2" 0 101 131076 20 7 -0.685774
"HH21" "H" 0 101 131076 21 1 0.391052
"HH22" "H" 0 101 131076 22 1 0.391052
"C" "C" 0 101 131076 23 6 0.730308
"O" "O" 0 101 131076 24 8 -0.578332
"N" "N" 0 102 131076 1 7 -0.423392
"H" "H" 0 102 131076 2 1 0.306811
"CA" "CT" 0 102 131076 3 6 0.031633
"HA" "H1" 0 102 131076 4 1 0.065100
"CB" "CT" 0 102 131076 5 6 0.074772
"HB2" "HC" 0 102 131076 6 1 -0.003535
"HB3" "HC" 0 102 131076 7 1 -0.003535
"CG" "CT" 0 102 131076 8 6 -0.033909
"HG2" "HC" 0 102 131076 9 1 -0.004135
"HG3" "HC" 0 102 131076 10 1 -0.004135
"CD" "C" 0 102 131076 11 6 0.765188
"OE1" "O2" 0 102 131076 12 8 -0.824035
"OE2" "O2" 0 102 131076 13 8 -0.824035
"C" "C" 0 102 131076 14 6 0.469735
"O" "O" 0 102 131076 15 8 -0.592528
"N" "N" 0 103 131076 1 7 -0.423392
"H" "H" 0 103 131076 2 1 0.306811
"CA" "CT" 0 103 131076 3 6 0.031633
"HA" "H1" 0 103 131076 4 1 0.065100
"CB" "CT" 0 103 131076 5 6 0.074772
"HB2" "HC" 0 103 131076 6 1 -0.003535
"HB3" "HC" 0 103 131076 7 1 -0.003535
"CG" "CT" 0 103 131076 8 6 -0.033909
"HG2" "HC" 0 103 131076 9 1 -0.004135
"HG3" "HC" 0 103 131076 10 1 -0.004135
"CD" "C" 0 103 131076 11 6 0.765188
"OE1" "O2" 0 103 131076 12 8 -0.824035
"OE2" "O2" 0 103 131076 13 8 -0.824035
"C" "C" 0 103 131076 14 6 0.469735
"O" "O" 0 103 131076 15 8 -0.592528
"N" "N" 0 104 131076 1 7 -0.374282
"H" "H" 0 104 131076 2 1 0.253981
"CA" "CT" 0 104 131076 3 6 -0.128844
"HA2" "H0" 0 104 131076 4 1 0.088859
"HA3" "H0" 0 104 131076 5 1 0.088859
"C" "C" 0 104 131076 6 6 0.580584
"O" "O" 0 104 131076 7 8 -0.509157
"N" "N" 0 105 131076 1 7 -0.558201
"H" "H" 0 105 131076 2 1 0.319676
"CA" "CT" 0 105 131076 3 6 0.007225
"HA" "H1" 0 105 131076 4 1 0.082375
"CB" "CT" 0 105 131076 5 6 -0.047555
"HB2" "HC" 0 105 131076 6 1 -0.014836
"HB3" "HC" 0 105 131076 7 1 -0.014836
"CG" "C" 0 105 131076 8 6 0.745168
"OD1" "O2" 0 105 131076 9 8 -0.730385
"OD2" "O2" 0 105 131076 10 8 -0.730385
"C" "C" 0 105 131076 11 6 0.443199
"O" "O" 0 105 131076 12 8 -0.501445
"N" "N" 0 106 131076 1 7 -0.355153
"H" "H" 0 106 131076 2 1 0.262417
"CA" "CT" 0 106 131076 3 6 -0.101497
"HA" "H1" 0 106 131076 4 1 0.136951
"CB" "CT" 0 106 131076 5 6 -0.144399
"HB2" "HC" 0 106 131076 6 1 0.052533
"HB3" "HC" 0 106 131076 7 1 0.052533
"CG" "CT" 0 106 131076 8 6 0.191982
"HG" "HC" 0 106 131076 9 1 0.000825
"CD1" "CT" 0 106 131076 10 6 -0.123036
"HD11" "HC" 0 106 131076 11 1 0.022376
"HD12" "HC" 0 106 131076 12 1 0.022376
"HD13" "HC" 0 106 131076 13 1 0.022376
"CD2" "CT" 0 106 131076 14 6 -0.123036
"HD21" "HC" 0 106 131076 15 1 0.022376
"HD22" "HC" 0 106 131076 16 1 0.022376
"HD23" "HC" 0 106 131076 17 1 0.022376
"C" "C" 0 106 131076 18 6 0.573471
"O" "O" 0 106 131076 19 8 -0.557847
"N" "N" 0 107 131076 1 7 -0.374282
"H" "H" 0 107 131076 2 1 0.253981
"CA" "CT" 0 107 131076 3 6 -0.128844
"HA2" "H0" 0 107 131076 4 1 0.088859
"HA3" "H0" 0 107 131076 5 1 0.088859
"C" "C" 0 107 131076 6 6 0.580584
"O" "O" 0 107 131076 7 8 -0.509157
"N" "N" 0 108 131076 1 7 -0.088116
"CD" "CT" 0 108 131076 2 6 -0.011906
"HD2" "H1" 0 108 131076 3 1 0.043951
"HD3" "H1" 0 108 131076 4 1 0.043950
"CG" "CT" 0 108 131076 5 6 0.013059
"HG2" "HC" 0 108 131076 6 1 0.019574
"HG3" "HC" 0 108 131076 7 1 0.019574
"CB" "CT" 0 108 131076 8 6 -0.003351
"HB2" "HC" 0 108 131076 9 1 0.019352
"HB3" "HC" 0 108 131076 10 1 0.019352
"CA" "CT" 0 108 131076 11 6 -0.034577
"HA" "H1" 0 108 131076 12 1 0.059977
"C" "C" 0 108 131076 13 6 0.333720
"O" "O" 0 108 131076 14 8 -0.434559
"N" "N" 0 109 131076 1 7 -0.450087
"H" "H" 0 109 131076 2 1 0.440048
"CA" "CT" 0 109 131076 3 6 -0.051858
"HA" "H1" 0 109 131076 4 1 -0.026204
"CB" "CT" 0 109 131076 5 6 0.395217
"HB" "HC" 0 109 131076 6 1 -0.115672
"CG1" "CT" 0 109 131076 7 6 -0.090132
"HG11" "HC" 0 109 131076 8 1 -0.008985
"HG12" "HC" 0 109 131076 9 1 -0.008985
"HG13" "HC" 0 109 131076 10 1 -0.008985
"CG2" "CT" 0 109 131076 11 6 -0.090132
"HG21" "HC" 0 109 131076 12 1 -0.008985
"HG22" "HC" 0 109 131076 13 1 -0.008985
"HG23" "HC" 0 109 131076 14 1 -0.008985
"C" "C" 0 109 131076 15 6 0.447359
"O" "O" 0 109 131076 16 8 -0.404629
"N" "N" 0 110 131076 1 7 -0.487560
"H" "H" 0 110 131076 2 1 0.263521
"CA" "CT" 0 110 131076 3 6 0.009614
"HA" "H1" 0 110 131076 4 1 0.095501
"CB" "CT" 0 110 131076 5 6 -0.051853
"HB2" "HC" 0 110 131076 6 1 0.019145
"HB3" "HC" 0 110 131076 7 1 0.019145
"CG" "CA" 0 110 131076 8 6 0.112601
"CD1" "CA" 0 110 131076 9 6 -0.183461
"HD1" "HA" 0 110 131076 10 1 0.132715
"CE1" "CA" 0 110 131076 11 6 -0.181823
"HE1" "HA" 0 110 131076 12 1 0.137303
"CZ" "C" 0 110 131076 13 6 0.206277
"OH" "OH" 0 110 131076 14 8 -0.421233
"HH" "HO" 0 110 131076 15 1 0.329691
"CE2" "CA" 0 110 131076 16 6 -0.181823
"HE2" "HA" 0 110 131076 17 1 0.137303
"CD2" "CA" 0 110 131076 18 6 -0.183461
"HD2" "HA" 0 110 131076 19 1 0.132715
"C" "C" 0 110 131076 20 6 0.622290
"O" "O" 0 110 131076 21 8 -0.526607
"N" "N" 0 111 131076 1 7 -0.374282
"H" "H" 0 111 131076 2 1 0.253981
"CA" "CT" 0 111 131076 3 6 -0.128844
"HA2" "H0" 0 111 131076 4 1 0.088859
"HA3" "H0" 0 111 131076 5 1 0.088859
"C" "C" 0 111 131076 6 6 0.580584
"O" "O" 0 111 131076 7 8 -0.509157
"N" "N" 0 112 131076 1 7 -0.371290
"H" "H" 0 112 131076 2 1 0.234053
"CA" "CT" 0 112 131076 3 6 -0.030057
"HA" "H1" 0 112 131076 4 1 0.102448
"CB" "CT" 0 112 131076 5 6 -0.098720
"HB2" "HC" 0 112 131076 6 1 0.060989
"HB3" "HC" 0 112 131076 7 1 0.060989
"CG" "CA" 0 112 131076 8 6 0.021313
"CD1" "CA" 0 112 131076 9 6 -0.083109
"HD1" "HA" 0 112 131076 10 1 0.098466
"CE1" "CA" 0 112 131076 11 6 -0.156974
"HE1" "HA" 0 112 131076 12 1 0.123731
"CZ" "CA" 0 112 131076 13 6 -0.099824
"HZ" "HA" 0 112 131076 14 1 0.114679
"CE2" "CA" 0 112 131076 15 6 -0.156974
"HE2" "HA" 0 112 131076 16 1 0.123731
"CD2" "CA" 0 112 131076 17 6 -0.083109
"HD2" "HA" 0 112 131076 18 1 0.098466
"C" "C" 0 112 131076 19 6 0.547987
"O" "O" 0 112 131076 20 8 -0.506795
"N" "N" 0 113 131076 1 7 -0.387353
"H" "H" 0 113 131076 2 1 0.300605
"CA" "CT" 0 113 131076 3 6 0.037470
"HA" "H1" 0 113 131076 4 1 0.152255
"CB" "CT" 0 113 131076 5 6 -0.032112
"HB2" "HC" 0 113 131076 6 1 0.030995
"HB3" "HC" 0 113 131076 7 1 0.030995
"CG" "CT" 0 113 131076 8 6 -0.020264
"HG2" "HC" 0 113 131076 9 1 0.030791
"HG3" "HC" 0 113 131076 10 1 0.030791
"CD" "C" 0 113 131076 11 6 0.667812
"OE1" "O" 0 113 131076 12 8 -0.628483
"NE2" "N" 0 113 131076 13 7 -0.883393
"HE21" "H" 0 113 131076 14 1 0.408312
"HE22" "H" 0 113 131076 15 1 0.408312
"C" "C" 0 113 131076 16 6 0.418577
"O" "O" 0 113 131076 17 8 -0.565310
"N" "N" 0 114 131076 1 7 -0.427579
"H" "H" 0 114 131076 2 1 0.241716
"CA" "CT" 0 114 131076 3 6 -0.020082
"HA" "H1" 0 114 131076 4 1 0.106629
"CB" "CT" 0 114 131076 5 6 -0.098364
"HB2" "HC" 0 114 131076 6 1 0.065424
"HB3" "HC" 0 114 131076 7 1 0.065424
"CG" "C*" 0 114 131076 8 6 -0.099797
"CD1" "CW" 0 114 131076 9 6 -0.174053
"HD1" "H4" 0 114 131076 10 1 0.170633
"NE1" "NA" 0 114 131076 11 7 -0.298433
"HE1" "H" 0 114 131076 12 1 0.322375
"CE2" "CN" 0 114 131076 13 6 0.141523
"CZ2" "CA" 0 114 131076 14 6 -0.210701
"HZ2" "HA" 0 114 131076 15 1 0.125512
"CH2" "CA" 0 114 131076 16 6 -0.133022
"HH2" "HA" 0 114 131076 17 1 0.119467
"CZ3" "CA" 0 114 131076 18 6 -0.164054
"HZ3" "HA" 0 114 131076 19 1 0.119250
"CE3" "CA" 0 114 131076 20 6 -0.153992
"HE3" "HA" 0 114 131076 21 1 0.123084
"CD2" "CB" 0 114 131076 22 6 0.089641
"C" "C" 0 114 131076 23 6 0.584129
"O" "O" 0 114 131076 24 8 -0.494730
"N" "N" 0 115 131076 1 7 -0.300879
"H" "H" 0 115 131076 2 1 0.233693
"CA" "CT" 0 115 131076 3 6 -0.131381
"HA" "H1" 0 115 131076 4 1 0.053266
"CB" "CT" 0 115 131076 5 6 0.036707
"HB2" "HC" 0 115 131076 6 1 0.028012
"HB3" "HC" 0 115 131076 7 1 0.028012
"CG" "CT" 0 115 131076 8 6 0.012454
"HG2" "HC" 0 115 131076 9 1 0.002964
"HG3" "HC" 0 115 131076 10 1 0.002964
"CD" "CT" 0 115 131076 11 6 0.126329
"HD2" "H1" 0 115 131076 12 1 0.068148
"HD3" "H1" 0 115 131076 13 1 0.068148
"NE" "N2" 0 115 131076 14 7 -0.464890
"HE" "H" 0 115 131076 15 1 0.326274
"CZ" "CA" 0 115 131076 16 6 0.565543
"NH1" "N2" 0 115 131076 17 7 -0.685774
"HH11" "H" 0 115 131076 18 1 0.391052
"HH12" "H" 0 115 131076 19 1 0.391052
"NH2" "N2" 0 115 131076 20 7 -0.685774
"HH21" "H" 0 115 131076 21 1 0.391052
"HH22" "H" 0 115 131076 22 1 0.391052
"C" "C" 0 115 131076 23 6 0.730308
"O" "O" 0 115 131076 24 8 -0.578332
"N" "N" 0 116 131076 1 7 -0.528120
"H" "H" 0 116 131076 2 1 0.281695
"CA" "CT" 0 116 131076 3 6 0.031249
"HA" "H1" 0 116 131076 4 1 0.085175
"CB" "CT" 0 116 131076 5 6 -0.152267
"HB2" "HC" 0 116 131076 6 1 0.054608
"HB3" "HC" 0 116 131076 7 1 0.054608
"CG" "CC" 0 116 131076 8 6 0.278406
"ND1" "NB" 0 116 131076 9 7 -0.423316
"CE1" "CR" 0 116 131076 10 6 0.025960
"HE1" "H5" 0 116 131076 11 1 0.126832
"NE2" "NA" 0 116 131076 12 7 -0.097984
"HE2" "H" 0 116 131076 13 1 0.266865
"CD2" "CW" 0 116 131076 14 6 -0.297563
"HD2" "H4" 0 116 131076 15 1 0.160413
"C" "C" 0 116 131076 16 6 0.662405
"O" "O" 0 116 131076 17 8 -0.528966
"N" "N" 0 117 131076 1 7 -0.371290
"H" "H" 0 117 131076 2 1 0.234053
"CA" "CT" 0 117 131076 3 6 -0.030057
"HA" "H1" 0 117 131076 4 1 0.102448
"CB" "CT" 0 117 131076 5 6 -0.098720
"HB2" "HC" 0 117 131076 6 1 0.060989
"HB3" "HC" 0 117 131076 7 1 0.060989
"CG" "CA" 0 117 131076 8 6 0.021313
"CD1" "CA" 0 117 131076 9 6 -0.083109
"HD1" "HA" 0 117 131076 10 1 0.098466
"CE1" "CA" 0 117 131076 11 6 -0.156974
"HE1" "HA" 0 117 131076 12 1 0.123731
"CZ" "CA" 0 117 131076 13 6 -0.099824
"HZ" "HA" 0 117 131076 14 1 0.114679
"CE2" "CA" 0 117 131076 15 6 -0.156974
"HE2" "HA" 0 117 131076 16 1 0.123731
"CD2" "CA" 0 117 131076 17 6 -0.083109
"HD2" "HA" 0 117 131076 18 1 0.098466
"C" "C" 0 117 131076 19 6 0.547987
"O" "O" 0 117 131076 20 8 -0.506795
"N" "N" 0 118 131076 1 7 -0.374282
"H" "H" 0 118 131076 2 1 0.253981
"CA" "CT" 0 118 131076 3 6 -0.128844
"HA2" "H0" 0 118 131076 4 1 0.088859
"HA3" "H0" 0 118 131076 5 1 0.088859
"C" "C" 0 118 131076 6 6 0.580584
"O" "O" 0 118 131076 7 8 -0.509157
"N" "N" 0 119 131076 1 7 -0.404773
"H" "H" 0 119 131076 2 1 0.294276
"CA" "CT" 0 119 131076 3 6 -0.027733
"HA" "H1" 0 119 131076 4 1 0.120802
"CB" "CT" 0 119 131076 5 6 -0.229951
"HB1" "HC" 0 119 131076 6 1 0.077428
"HB2" "HC" 0 119 131076 7 1 0.077428
"HB3" "HC" 0 119 131076 8 1 0.077428
"C" "C" 0 119 131076 9 6 0.570224
"O" "O" 0 119 131076 10 8 -0.555129
"N" "N" 0 120 131076 1 7 -0.423392
"H" "H" 0 120 131076 2 1 0.306811
"CA" "CT" 0 120 131076 3 6 0.031633
"HA" "H1" 0 120 131076 4 1 0.065100
"CB" "CT" 0 120 131076 5 6 0.074772
"HB2" "HC" 0 120 131076 6 1 -0.003535
"HB3" "HC" 0 120 131076 7 1 -0.003535
"CG" "CT" 0 120 131076 8 6 -0.033909
"HG2" "HC" 0 120 131076 9 1 -0.004135
"HG3" "HC" 0 120 131076 10 1 -0.004135
"CD" "C" 0 120 131076 11 6 0.765188
"OE1" "O2" 0 120 131076 12 8 -0.824035
"OE2" "O2" 0 120 131076 13 8 -0.824035
"C" "C" 0 120 131076 14 6 0.469735
"O" "O" 0 120 131076 15 8 -0.592528
"N" "N" 0 121 131076 1 7 -0.487560
"H" "H" 0 121 131076 2 1 0.263521
"CA" "CT" 0 121 131076 3 6 0.009614
"HA" "H1" 0 121 131076 4 1 0.095501
"CB" "CT" 0 121 131076 5 6 -0.051853
"HB2" "HC" 0 121 131076 6 1 0.019145
"HB3" "HC" 0 121 131076 7 1 0.019145
"CG" "CA" 0 121 131076 8 6 0.112601
"CD1" "CA" 0 121 131076 9 6 -0.183461
"HD1" "HA" 0 121 131076 10 1 0.132715
"CE1" "CA" 0 121 131076 11 6 -0.181823
"HE1" "HA" 0 121 131076 12 1 0.137303
"CZ" "C" 0 121 131076 13 6 0.206277
"OH" "OH" 0 121 131076 14 8 -0.421233
"HH" "HO" 0 121 131076 15 1 0.329691
"CE2" "CA" 0 121 131076 16 6 -0.181823
"HE2" "HA" 0 121 131076 17 1 0.137303
"CD2" "CA" 0 121 131076 18 6 -0.183461
"HD2" "HA" 0 121 131076 19 1 0.132715
"C" "C" 0 121 131076 20 6 0.622290
"O" "O" 0 121 131076 21 8 -0.526607
"N" "N" 0 122 131076 1 7 -0.300879
"H" "H" 0 122 131076 2 1 0.233693
"CA" "CT" 0 122 131076 3 6 -0.131381
"HA" "H1" 0 122 131076 4 1 0.053266
"CB" "CT" 0 122 131076 5 6 0.036707
"HB2" "HC" 0 122 131076 6 1 0.028012
"HB3" "HC" 0 122 131076 7 1 0.028012
"CG" "CT" 0 122 131076 8 6 0.012454
"HG2" "HC" 0 122 131076 9 1 0.002964
"HG3" "HC" 0 122 131076 10 1 0.002964
"CD" "CT" 0 122 131076 11 6 0.126329
"HD2" "H1" 0 122 131076 12 1 0.068148
"HD3" "H1" 0 122 131076 13 1 0.068148
"NE" "N2" 0 122 131076 14 7 -0.464890
"HE" "H" 0 122 131076 15 1 0.326274
"CZ" "CA" 0 122 131076 16 6 0.565543
"NH1" "N2" 0 122 131076 17 7 -0.685774
"HH11" "H" 0 122 131076 18 1 0.391052
"HH12" "H" 0 122 131076 19 1 0.391052
"NH2" "N2" 0 122 131076 20 7 -0.685774
"HH21" "H" 0 122 131076 21 1 0.391052
"HH22" "H" 0 122 131076 22 1 0.391052
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"HB3" "HC" 0 149 131076 7 1 -0.014836
"CG" "C" 0 149 131076 8 6 0.745168
"OD1" "O2" 0 149 131076 9 8 -0.730385
"OD2" "O2" 0 149 131076 10 8 -0.730385
"C" "C" 0 149 131076 11 6 0.443199
"O" "O" 0 149 131076 12 8 -0.501445
"N" "N" 0 150 131076 1 7 -0.300879
"H" "H" 0 150 131076 2 1 0.233693
"CA" "CT" 0 150 131076 3 6 -0.131381
"HA" "H1" 0 150 131076 4 1 0.053266
"CB" "CT" 0 150 131076 5 6 0.036707
"HB2" "HC" 0 150 131076 6 1 0.028012
"HB3" "HC" 0 150 131076 7 1 0.028012
"CG" "CT" 0 150 131076 8 6 0.012454
"HG2" "HC" 0 150 131076 9 1 0.002964
"HG3" "HC" 0 150 131076 10 1 0.002964
"CD" "CT" 0 150 131076 11 6 0.126329
"HD2" "H1" 0 150 131076 12 1 0.068148
"HD3" "H1" 0 150 131076 13 1 0.068148
"NE" "N2" 0 150 131076 14 7 -0.464890
"HE" "H" 0 150 131076 15 1 0.326274
"CZ" "CA" 0 150 131076 16 6 0.565543
"NH1" "N2" 0 150 131076 17 7 -0.685774
"HH11" "H" 0 150 131076 18 1 0.391052
"HH12" "H" 0 150 131076 19 1 0.391052
"NH2" "N2" 0 150 131076 20 7 -0.685774
"HH21" "H" 0 150 131076 21 1 0.391052
"HH22" "H" 0 150 131076 22 1 0.391052
"C" "C" 0 150 131076 23 6 0.730308
"O" "O" 0 150 131076 24 8 -0.578332
"N" "N" 0 151 131076 1 7 -0.300879
"H" "H" 0 151 131076 2 1 0.233693
"CA" "CT" 0 151 131076 3 6 -0.131381
"HA" "H1" 0 151 131076 4 1 0.053266
"CB" "CT" 0 151 131076 5 6 0.036707
"HB2" "HC" 0 151 131076 6 1 0.028012
"HB3" "HC" 0 151 131076 7 1 0.028012
"CG" "CT" 0 151 131076 8 6 0.012454
"HG2" "HC" 0 151 131076 9 1 0.002964
"HG3" "HC" 0 151 131076 10 1 0.002964
"CD" "CT" 0 151 131076 11 6 0.126329
"HD2" "H1" 0 151 131076 12 1 0.068148
"HD3" "H1" 0 151 131076 13 1 0.068148
"NE" "N2" 0 151 131076 14 7 -0.464890
"HE" "H" 0 151 131076 15 1 0.326274
"CZ" "CA" 0 151 131076 16 6 0.565543
"NH1" "N2" 0 151 131076 17 7 -0.685774
"HH11" "H" 0 151 131076 18 1 0.391052
"HH12" "H" 0 151 131076 19 1 0.391052
"NH2" "N2" 0 151 131076 20 7 -0.685774
"HH21" "H" 0 151 131076 21 1 0.391052
"HH22" "H" 0 151 131076 22 1 0.391052
"C" "C" 0 151 131076 23 6 0.730308
"O" "O" 0 151 131076 24 8 -0.578332
"N" "N" 0 152 131076 1 7 -0.451047
"H" "H" 0 152 131076 2 1 0.328831
"CA" "CT" 0 152 131076 3 6 -0.101874
"HA" "H1" 0 152 131076 4 1 0.174193
"CB" "CT" 0 152 131076 5 6 0.062238
"HB" "HC" 0 152 131076 6 1 0.061662
"CG2" "CT" 0 152 131076 7 6 -0.129989
"HG21" "HC" 0 152 131076 8 1 0.030227
"HG22" "HC" 0 152 131076 9 1 0.030227
"HG23" "HC" 0 152 131076 10 1 0.030227
"CG1" "CT" 0 152 131076 11 6 0.022230
"HG12" "HC" 0 152 131076 12 1 0.011551
"HG13" "HC" 0 152 131076 13 1 0.011551
"CD1" "CT" 0 152 131076 14 6 -0.101251
"HD11" "HC" 0 152 131076 15 1 0.023792
"HD12" "HC" 0 152 131076 16 1 0.023792
"HD13" "HC" 0 152 131076 17 1 0.023792
"C" "C" 0 152 131076 18 6 0.569383
"O" "O" 0 152 131076 19 8 -0.619535
"N" "N" 0 153 131076 1 7 -0.451047
"H" "H" 0 153 131076 2 1 0.328831
"CA" "CT" 0 153 131076 3 6 -0.101874
"HA" "H1" 0 153 131076 4 1 0.174193
"CB" "CT" 0 153 131076 5 6 0.062238
"HB" "HC" 0 153 131076 6 1 0.061662
"CG2" "CT" 0 153 131076 7 6 -0.129989
"HG21" "HC" 0 153 131076 8 1 0.030227
"HG22" "HC" 0 153 131076 9 1 0.030227
"HG23" "HC" 0 153 131076 10 1 0.030227
"CG1" "CT" 0 153 131076 11 6 0.022230
"HG12" "HC" 0 153 131076 12 1 0.011551
"HG13" "HC" 0 153 131076 13 1 0.011551
"CD1" "CT" 0 153 131076 14 6 -0.101251
"HD11" "HC" 0 153 131076 15 1 0.023792
"HD12" "HC" 0 153 131076 16 1 0.023792
"HD13" "HC" 0 153 131076 17 1 0.023792
"C" "C" 0 153 131076 18 6 0.569383
"O" "O" 0 153 131076 19 8 -0.619535
"N" "N" 0 154 131076 1 7 -0.394918
"H" "H" 0 154 131076 2 1 0.280537
"CA" "CT" 0 154 131076 3 6 -0.087681
"HA" "H1" 0 154 131076 4 1 0.123080
"CB" "CT" 0 154 131076 5 6 0.019227
"HB2" "HC" 0 154 131076 6 1 0.048840
"HB3" "HC" 0 154 131076 7 1 0.048840
"CG" "CT" 0 154 131076 8 6 -0.208167
"HG2" "H1" 0 154 131076 9 1 0.124228
"HG3" "H1" 0 154 131076 10 1 0.124228
"SD" "S" 0 154 131076 11 16 -0.211958
"CE" "CT" 0 154 131076 12 6 -0.284698
"HE1" "H1" 0 154 131076 13 1 0.128394
"HE2" "H1" 0 154 131076 14 1 0.128394
"HE3" "H1" 0 154 131076 15 1 0.128394
"C" "C" 0 154 131076 16 6 0.599684
"O" "O" 0 154 131076 17 8 -0.566424
"N" "N" 0 155 131076 1 7 -0.396165
"H" "H" 0 155 131076 2 1 0.295187
"CA" "CT" 0 155 131076 3 6 -0.073501
"HA" "H1" 0 155 131076 4 1 0.140510
"CB" "CT" 0 155 131076 5 6 -0.221371
"HB2" "H1" 0 155 131076 6 1 0.146537
"HB3" "H1" 0 155 131076 7 1 0.146537
"SG" "SH" 0 155 131076 8 16 -0.285182
"HG" "HS" 0 155 131076 9 1 0.189274
"C" "C" 0 155 131076 10 6 0.643035
"O" "O" 0 155 131076 11 8 -0.584861
"N" "N" 0 156 131076 1 7 -0.404773
"H" "H" 0 156 131076 2 1 0.294276
"CA" "CT" 0 156 131076 3 6 -0.027733
"HA" "H1" 0 156 131076 4 1 0.120802
"CB" "CT" 0 156 131076 5 6 -0.229951
"HB1" "HC" 0 156 131076 6 1 0.077428
"HB2" "HC" 0 156 131076 7 1 0.077428
"HB3" "HC" 0 156 131076 8 1 0.077428
"C" "C" 0 156 131076 9 6 0.570224
"O" "O" 0 156 131076 10 8 -0.555129
"N" "N" 0 157 131076 1 7 -0.427579
"H" "H" 0 157 131076 2 1 0.241716
"CA" "CT" 0 157 131076 3 6 -0.020082
"HA" "H1" 0 157 131076 4 1 0.106629
"CB" "CT" 0 157 131076 5 6 -0.098364
"HB2" "HC" 0 157 131076 6 1 0.065424
"HB3" "HC" 0 157 131076 7 1 0.065424
"CG" "C*" 0 157 131076 8 6 -0.099797
"CD1" "CW" 0 157 131076 9 6 -0.174053
"HD1" "H4" 0 157 131076 10 1 0.170633
"NE1" "NA" 0 157 131076 11 7 -0.298433
"HE1" "H" 0 157 131076 12 1 0.322375
"CE2" "CN" 0 157 131076 13 6 0.141523
"CZ2" "CA" 0 157 131076 14 6 -0.210701
"HZ2" "HA" 0 157 131076 15 1 0.125512
"CH2" "CA" 0 157 131076 16 6 -0.133022
"HH2" "HA" 0 157 131076 17 1 0.119467
"CZ3" "CA" 0 157 131076 18 6 -0.164054
"HZ3" "HA" 0 157 131076 19 1 0.119250
"CE3" "CA" 0 157 131076 20 6 -0.153992
"HE3" "HA" 0 157 131076 21 1 0.123084
"CD2" "CB" 0 157 131076 22 6 0.089641
"C" "C" 0 157 131076 23 6 0.584129
"O" "O" 0 157 131076 24 8 -0.494730
"N" "N" 0 158 131076 1 7 -0.430106
"H" "H" 0 158 131076 2 1 0.254543
"CA" "CT" 0 158 131076 3 6 0.044609
"HA" "H1" 0 158 131076 4 1 0.059601
"CB" "CT" 0 158 131076 5 6 -0.093650
"HB2" "HC" 0 158 131076 6 1 0.043321
"HB3" "HC" 0 158 131076 7 1 0.043321
"CG" "C" 0 158 131076 8 6 0.583519
"OD1" "O" 0 158 131076 9 8 -0.526813
"ND2" "N" 0 158 131076 10 7 -0.781735
"HD21" "H" 0 158 131076 11 1 0.355079
"HD22" "H" 0 158 131076 12 1 0.355079
"C" "C" 0 158 131076 13 6 0.617141
"O" "O" 0 158 131076 14 8 -0.523909
"N" "N" 0 159 131076 1 7 -0.088116
"CD" "CT" 0 159 131076 2 6 -0.011906
"HD2" "H1" 0 159 131076 3 1 0.043951
"HD3" "H1" 0 159 131076 4 1 0.043950
"CG" "CT" 0 159 131076 5 6 0.013059
"HG2" "HC" 0 159 131076 6 1 0.019574
"HG3" "HC" 0 159 131076 7 1 0.019574
"CB" "CT" 0 159 131076 8 6 -0.003351
"HB2" "HC" 0 159 131076 9 1 0.019352
"HB3" "HC" 0 159 131076 10 1 0.019352
"CA" "CT" 0 159 131076 11 6 -0.034577
"HA" "H1" 0 159 131076 12 1 0.059977
"C" "C" 0 159 131076 13 6 0.333720
"O" "O" 0 159 131076 14 8 -0.434559
"N" "N" 0 160 131076 1 7 -0.300879
"H" "H" 0 160 131076 2 1 0.233693
"CA" "CT" 0 160 131076 3 6 -0.131381
"HA" "H1" 0 160 131076 4 1 0.053266
"CB" "CT" 0 160 131076 5 6 0.036707
"HB2" "HC" 0 160 131076 6 1 0.028012
"HB3" "HC" 0 160 131076 7 1 0.028012
"CG" "CT" 0 160 131076 8 6 0.012454
"HG2" "HC" 0 160 131076 9 1 0.002964
"HG3" "HC" 0 160 131076 10 1 0.002964
"CD" "CT" 0 160 131076 11 6 0.126329
"HD2" "H1" 0 160 131076 12 1 0.068148
"HD3" "H1" 0 160 131076 13 1 0.068148
"NE" "N2" 0 160 131076 14 7 -0.464890
"HE" "H" 0 160 131076 15 1 0.326274
"CZ" "CA" 0 160 131076 16 6 0.565543
"NH1" "N2" 0 160 131076 17 7 -0.685774
"HH11" "H" 0 160 131076 18 1 0.391052
"HH12" "H" 0 160 131076 19 1 0.391052
"NH2" "N2" 0 160 131076 20 7 -0.685774
"HH21" "H" 0 160 131076 21 1 0.391052
"HH22" "H" 0 160 131076 22 1 0.391052
"C" "C" 0 160 131076 23 6 0.730308
"O" "O" 0 160 131076 24 8 -0.578332
"N" "N" 0 161 131076 1 7 -0.558201
"H" "H" 0 161 131076 2 1 0.319676
"CA" "CT" 0 161 131076 3 6 0.007225
"HA" "H1" 0 161 131076 4 1 0.082375
"CB" "CT" 0 161 131076 5 6 -0.047555
"HB2" "HC" 0 161 131076 6 1 -0.014836
"HB3" "HC" 0 161 131076 7 1 -0.014836
"CG" "C" 0 161 131076 8 6 0.745168
"OD1" "O2" 0 161 131076 9 8 -0.730385
"OD2" "O2" 0 161 131076 10 8 -0.730385
"C" "C" 0 161 131076 11 6 0.443199
"O" "O" 0 161 131076 12 8 -0.501445
"N" "N" 0 162 131076 1 7 -0.355153
"H" "H" 0 162 131076 2 1 0.262417
"CA" "CT" 0 162 131076 3 6 -0.101497
"HA" "H1" 0 162 131076 4 1 0.136951
"CB" "CT" 0 162 131076 5 6 -0.144399
"HB2" "HC" 0 162 131076 6 1 0.052533
"HB3" "HC" 0 162 131076 7 1 0.052533
"CG" "CT" 0 162 131076 8 6 0.191982
"HG" "HC" 0 162 131076 9 1 0.000825
"CD1" "CT" 0 162 131076 10 6 -0.123036
"HD11" "HC" 0 162 131076 11 1 0.022376
"HD12" "HC" 0 162 131076 12 1 0.022376
"HD13" "HC" 0 162 131076 13 1 0.022376
"CD2" "CT" 0 162 131076 14 6 -0.123036
"HD21" "HC" 0 162 131076 15 1 0.022376
"HD22" "HC" 0 162 131076 16 1 0.022376
"HD23" "HC" 0 162 131076 17 1 0.022376
"C" "C" 0 162 131076 18 6 0.573471
"O" "O" 0 162 131076 19 8 -0.557847
"N" "N" 0 163 131076 1 7 -0.088116
"CD" "CT" 0 163 131076 2 6 -0.011906
"HD2" "H1" 0 163 131076 3 1 0.043951
"HD3" "H1" 0 163 131076 4 1 0.043950
"CG" "CT" 0 163 131076 5 6 0.013059
"HG2" "HC" 0 163 131076 6 1 0.019574
"HG3" "HC" 0 163 131076 7 1 0.019574
"CB" "CT" 0 163 131076 8 6 -0.003351
"HB2" "HC" 0 163 131076 9 1 0.019352
"HB3" "HC" 0 163 131076 10 1 0.019352
"CA" "CT" 0 163 131076 11 6 -0.034577
"HA" "H1" 0 163 131076 12 1 0.059977
"C" "C" 0 163 131076 13 6 0.333720
"O" "O" 0 163 131076 14 8 -0.434559
"N" "N" 0 164 131076 1 7 -0.355153
"H" "H" 0 164 131076 2 1 0.262417
"CA" "CT" 0 164 131076 3 6 -0.101497
"HA" "H1" 0 164 131076 4 1 0.136951
"CB" "CT" 0 164 131076 5 6 -0.144399
"HB2" "HC" 0 164 131076 6 1 0.052533
"HB3" "HC" 0 164 131076 7 1 0.052533
"CG" "CT" 0 164 131076 8 6 0.191982
"HG" "HC" 0 164 131076 9 1 0.000825
"CD1" "CT" 0 164 131076 10 6 -0.123036
"HD11" "HC" 0 164 131076 11 1 0.022376
"HD12" "HC" 0 164 131076 12 1 0.022376
"HD13" "HC" 0 164 131076 13 1 0.022376
"CD2" "CT" 0 164 131076 14 6 -0.123036
"HD21" "HC" 0 164 131076 15 1 0.022376
"HD22" "HC" 0 164 131076 16 1 0.022376
"HD23" "HC" 0 164 131076 17 1 0.022376
"C" "C" 0 164 131076 18 6 0.573471
"O" "O" 0 164 131076 19 8 -0.557847
"N" "N" 0 165 131076 1 7 -0.394918
"H" "H" 0 165 131076 2 1 0.280537
"CA" "CT" 0 165 131076 3 6 -0.087681
"HA" "H1" 0 165 131076 4 1 0.123080
"CB" "CT" 0 165 131076 5 6 0.019227
"HB2" "HC" 0 165 131076 6 1 0.048840
"HB3" "HC" 0 165 131076 7 1 0.048840
"CG" "CT" 0 165 131076 8 6 -0.208167
"HG2" "H1" 0 165 131076 9 1 0.124228
"HG3" "H1" 0 165 131076 10 1 0.124228
"SD" "S" 0 165 131076 11 16 -0.211958
"CE" "CT" 0 165 131076 12 6 -0.284698
"HE1" "H1" 0 165 131076 13 1 0.128394
"HE2" "H1" 0 165 131076 14 1 0.128394
"HE3" "H1" 0 165 131076 15 1 0.128394
"C" "C" 0 165 131076 16 6 0.599684
"O" "O" 0 165 131076 17 8 -0.566424
"N" "N" 0 166 131076 1 7 -0.404773
"H" "H" 0 166 131076 2 1 0.294276
"CA" "CT" 0 166 131076 3 6 -0.027733
"HA" "H1" 0 166 131076 4 1 0.120802
"CB" "CT" 0 166 131076 5 6 -0.229951
"HB1" "HC" 0 166 131076 6 1 0.077428
"HB2" "HC" 0 166 131076 7 1 0.077428
"HB3" "HC" 0 166 131076 8 1 0.077428
"C" "C" 0 166 131076 9 6 0.570224
"O" "O" 0 166 131076 10 8 -0.555129
"N" "N" 0 167 131076 1 7 -0.355153
"H" "H" 0 167 131076 2 1 0.262417
"CA" "CT" 0 167 131076 3 6 -0.101497
"HA" "H1" 0 167 131076 4 1 0.136951
"CB" "CT" 0 167 131076 5 6 -0.144399
"HB2" "HC" 0 167 131076 6 1 0.052533
"HB3" "HC" 0 167 131076 7 1 0.052533
"CG" "CT" 0 167 131076 8 6 0.191982
"HG" "HC" 0 167 131076 9 1 0.000825
"CD1" "CT" 0 167 131076 10 6 -0.123036
"HD11" "HC" 0 167 131076 11 1 0.022376
"HD12" "HC" 0 167 131076 12 1 0.022376
"HD13" "HC" 0 167 131076 13 1 0.022376
"CD2" "CT" 0 167 131076 14 6 -0.123036
"HD21" "HC" 0 167 131076 15 1 0.022376
"HD22" "HC" 0 167 131076 16 1 0.022376
"HD23" "HC" 0 167 131076 17 1 0.022376
"C" "C" 0 167 131076 18 6 0.573471
"O" "O" 0 167 131076 19 8 -0.557847
"N" "N" 0 168 131076 1 7 -0.088116
"CD" "CT" 0 168 131076 2 6 -0.011906
"HD2" "H1" 0 168 131076 3 1 0.043951
"HD3" "H1" 0 168 131076 4 1 0.043950
"CG" "CT" 0 168 131076 5 6 0.013059
"HG2" "HC" 0 168 131076 6 1 0.019574
"HG3" "HC" 0 168 131076 7 1 0.019574
"CB" "CT" 0 168 131076 8 6 -0.003351
"HB2" "HC" 0 168 131076 9 1 0.019352
"HB3" "HC" 0 168 131076 10 1 0.019352
"CA" "CT" 0 168 131076 11 6 -0.034577
"HA" "H1" 0 168 131076 12 1 0.059977
"C" "C" 0 168 131076 13 6 0.333720
"O" "O" 0 168 131076 14 8 -0.434559
"N" "N" 0 169 131076 1 7 -0.088116
"CD" "CT" 0 169 131076 2 6 -0.011906
"HD2" "H1" 0 169 131076 3 1 0.043951
"HD3" "H1" 0 169 131076 4 1 0.043950
"CG" "CT" 0 169 131076 5 6 0.013059
"HG2" "HC" 0 169 131076 6 1 0.019574
"HG3" "HC" 0 169 131076 7 1 0.019574
"CB" "CT" 0 169 131076 8 6 -0.003351
"HB2" "HC" 0 169 131076 9 1 0.019352
"HB3" "HC" 0 169 131076 10 1 0.019352
"CA" "CT" 0 169 131076 11 6 -0.034577
"HA" "H1" 0 169 131076 12 1 0.059977
"C" "C" 0 169 131076 13 6 0.333720
"O" "O" 0 169 131076 14 8 -0.434559
"N" "N" 0 170 131072 1 7 -0.396200
"H" "H" 0 170 131072 2 1 0.295200
"CA" "CT" 0 170 131072 3 6 -0.073500
"HA" "H1" 0 170 131072 4 1 0.140500
"CB" "CT" 0 170 131072 5 6 -0.221400
"HB2" "H1" 0 170 131072 6 1 0.146500
"HB3" "H1" 0 170 131072 7 1 0.146500
"SG" "SH" 0 170 131072 8 16 -0.285200
"C" "C" 0 170 131072 10 6 0.643000
"O" "O" 0 170 131072 11 8 -0.584900
"N" "N" 0 171 131076 1 7 -0.528120
"H" "H" 0 171 131076 2 1 0.281695
"CA" "CT" 0 171 131076 3 6 0.031249
"HA" "H1" 0 171 131076 4 1 0.085175
"CB" "CT" 0 171 131076 5 6 -0.152267
"HB2" "HC" 0 171 131076 6 1 0.054608
"HB3" "HC" 0 171 131076 7 1 0.054608
"CG" "CC" 0 171 131076 8 6 0.278406
"ND1" "NB" 0 171 131076 9 7 -0.423316
"CE1" "CR" 0 171 131076 10 6 0.025960
"HE1" "H5" 0 171 131076 11 1 0.126832
"NE2" "NA" 0 171 131076 12 7 -0.097984
"HE2" "H" 0 171 131076 13 1 0.266865
"CD2" "CW" 0 171 131076 14 6 -0.297563
"HD2" "H4" 0 171 131076 15 1 0.160413
"C" "C" 0 171 131076 16 6 0.662405
"O" "O" 0 171 131076 17 8 -0.528966
"N" "N" 0 172 131076 1 7 -0.404773
"H" "H" 0 172 131076 2 1 0.294276
"CA" "CT" 0 172 131076 3 6 -0.027733
"HA" "H1" 0 172 131076 4 1 0.120802
"CB" "CT" 0 172 131076 5 6 -0.229951
"HB1" "HC" 0 172 131076 6 1 0.077428
"HB2" "HC" 0 172 131076 7 1 0.077428
"HB3" "HC" 0 172 131076 8 1 0.077428
"C" "C" 0 172 131076 9 6 0.570224
"O" "O" 0 172 131076 10 8 -0.555129
"N" "N" 0 173 131076 1 7 -0.355153
"H" "H" 0 173 131076 2 1 0.262417
"CA" "CT" 0 173 131076 3 6 -0.101497
"HA" "H1" 0 173 131076 4 1 0.136951
"CB" "CT" 0 173 131076 5 6 -0.144399
"HB2" "HC" 0 173 131076 6 1 0.052533
"HB3" "HC" 0 173 131076 7 1 0.052533
"CG" "CT" 0 173 131076 8 6 0.191982
"HG" "HC" 0 173 131076 9 1 0.000825
"CD1" "CT" 0 173 131076 10 6 -0.123036
"HD11" "HC" 0 173 131076 11 1 0.022376
"HD12" "HC" 0 173 131076 12 1 0.022376
"HD13" "HC" 0 173 131076 13 1 0.022376
"CD2" "CT" 0 173 131076 14 6 -0.123036
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"CB" "CT" 0 271 131076 5 6 -0.098720
"HB2" "HC" 0 271 131076 6 1 0.060989
"HB3" "HC" 0 271 131076 7 1 0.060989
"CG" "CA" 0 271 131076 8 6 0.021313
"CD1" "CA" 0 271 131076 9 6 -0.083109
"HD1" "HA" 0 271 131076 10 1 0.098466
"CE1" "CA" 0 271 131076 11 6 -0.156974
"HE1" "HA" 0 271 131076 12 1 0.123731
"CZ" "CA" 0 271 131076 13 6 -0.099824
"HZ" "HA" 0 271 131076 14 1 0.114679
"CE2" "CA" 0 271 131076 15 6 -0.156974
"HE2" "HA" 0 271 131076 16 1 0.123731
"CD2" "CA" 0 271 131076 17 6 -0.083109
"HD2" "HA" 0 271 131076 18 1 0.098466
"C" "C" 0 271 131076 19 6 0.547987
"O" "O" 0 271 131076 20 8 -0.506795
"N" "N" 0 272 131076 1 7 -0.387353
"H" "H" 0 272 131076 2 1 0.300605
"CA" "CT" 0 272 131076 3 6 0.037470
"HA" "H1" 0 272 131076 4 1 0.152255
"CB" "CT" 0 272 131076 5 6 -0.032112
"HB2" "HC" 0 272 131076 6 1 0.030995
"HB3" "HC" 0 272 131076 7 1 0.030995
"CG" "CT" 0 272 131076 8 6 -0.020264
"HG2" "HC" 0 272 131076 9 1 0.030791
"HG3" "HC" 0 272 131076 10 1 0.030791
"CD" "C" 0 272 131076 11 6 0.667812
"OE1" "O" 0 272 131076 12 8 -0.628483
"NE2" "N" 0 272 131076 13 7 -0.883393
"HE21" "H" 0 272 131076 14 1 0.408312
"HE22" "H" 0 272 131076 15 1 0.408312
"C" "C" 0 272 131076 16 6 0.418577
"O" "O" 0 272 131076 17 8 -0.565310
"N" "N" 0 273 131076 1 7 -0.451047
"H" "H" 0 273 131076 2 1 0.328831
"CA" "CT" 0 273 131076 3 6 -0.101874
"HA" "H1" 0 273 131076 4 1 0.174193
"CB" "CT" 0 273 131076 5 6 0.062238
"HB" "HC" 0 273 131076 6 1 0.061662
"CG2" "CT" 0 273 131076 7 6 -0.129989
"HG21" "HC" 0 273 131076 8 1 0.030227
"HG22" "HC" 0 273 131076 9 1 0.030227
"HG23" "HC" 0 273 131076 10 1 0.030227
"CG1" "CT" 0 273 131076 11 6 0.022230
"HG12" "HC" 0 273 131076 12 1 0.011551
"HG13" "HC" 0 273 131076 13 1 0.011551
"CD1" "CT" 0 273 131076 14 6 -0.101251
"HD11" "HC" 0 273 131076 15 1 0.023792
"HD12" "HC" 0 273 131076 16 1 0.023792
"HD13" "HC" 0 273 131076 17 1 0.023792
"C" "C" 0 273 131076 18 6 0.569383
"O" "O" 0 273 131076 19 8 -0.619535
"N" "N" 0 274 131076 1 7 -0.423392
"H" "H" 0 274 131076 2 1 0.306811
"CA" "CT" 0 274 131076 3 6 0.031633
"HA" "H1" 0 274 131076 4 1 0.065100
"CB" "CT" 0 274 131076 5 6 0.074772
"HB2" "HC" 0 274 131076 6 1 -0.003535
"HB3" "HC" 0 274 131076 7 1 -0.003535
"CG" "CT" 0 274 131076 8 6 -0.033909
"HG2" "HC" 0 274 131076 9 1 -0.004135
"HG3" "HC" 0 274 131076 10 1 -0.004135
"CD" "C" 0 274 131076 11 6 0.765188
"OE1" "O2" 0 274 131076 12 8 -0.824035
"OE2" "O2" 0 274 131076 13 8 -0.824035
"C" "C" 0 274 131076 14 6 0.469735
"O" "O" 0 274 131076 15 8 -0.592528
"N" "N" 0 275 131076 1 7 -0.374282
"H" "H" 0 275 131076 2 1 0.253981
"CA" "CT" 0 275 131076 3 6 -0.128844
"HA2" "H0" 0 275 131076 4 1 0.088859
"HA3" "H0" 0 275 131076 5 1 0.088859
"C" "C" 0 275 131076 6 6 0.580584
"O" "O" 0 275 131076 7 8 -0.509157
"N" "N" 0 276 131076 1 7 -0.487560
"H" "H" 0 276 131076 2 1 0.263521
"CA" "CT" 0 276 131076 3 6 0.009614
"HA" "H1" 0 276 131076 4 1 0.095501
"CB" "CT" 0 276 131076 5 6 -0.051853
"HB2" "HC" 0 276 131076 6 1 0.019145
"HB3" "HC" 0 276 131076 7 1 0.019145
"CG" "CA" 0 276 131076 8 6 0.112601
"CD1" "CA" 0 276 131076 9 6 -0.183461
"HD1" "HA" 0 276 131076 10 1 0.132715
"CE1" "CA" 0 276 131076 11 6 -0.181823
"HE1" "HA" 0 276 131076 12 1 0.137303
"CZ" "C" 0 276 131076 13 6 0.206277
"OH" "OH" 0 276 131076 14 8 -0.421233
"HH" "HO" 0 276 131076 15 1 0.329691
"CE2" "CA" 0 276 131076 16 6 -0.181823
"HE2" "HA" 0 276 131076 17 1 0.137303
"CD2" "CA" 0 276 131076 18 6 -0.183461
"HD2" "HA" 0 276 131076 19 1 0.132715
"C" "C" 0 276 131076 20 6 0.622290
"O" "O" 0 276 131076 21 8 -0.526607
"N" "N" 0 277 131076 1 7 -0.430106
"H" "H" 0 277 131076 2 1 0.254543
"CA" "CT" 0 277 131076 3 6 0.044609
"HA" "H1" 0 277 131076 4 1 0.059601
"CB" "CT" 0 277 131076 5 6 -0.093650
"HB2" "HC" 0 277 131076 6 1 0.043321
"HB3" "HC" 0 277 131076 7 1 0.043321
"CG" "C" 0 277 131076 8 6 0.583519
"OD1" "O" 0 277 131076 9 8 -0.526813
"ND2" "N" 0 277 131076 10 7 -0.781735
"HD21" "H" 0 277 131076 11 1 0.355079
"HD22" "H" 0 277 131076 12 1 0.355079
"C" "C" 0 277 131076 13 6 0.617141
"O" "O" 0 277 131076 14 8 -0.523909
"N" "N" 0 278 131076 1 7 -0.088116
"CD" "CT" 0 278 131076 2 6 -0.011906
"HD2" "H1" 0 278 131076 3 1 0.043951
"HD3" "H1" 0 278 131076 4 1 0.043950
"CG" "CT" 0 278 131076 5 6 0.013059
"HG2" "HC" 0 278 131076 6 1 0.019574
"HG3" "HC" 0 278 131076 7 1 0.019574
"CB" "CT" 0 278 131076 8 6 -0.003351
"HB2" "HC" 0 278 131076 9 1 0.019352
"HB3" "HC" 0 278 131076 10 1 0.019352
"CA" "CT" 0 278 131076 11 6 -0.034577
"HA" "H1" 0 278 131076 12 1 0.059977
"C" "C" 0 278 131076 13 6 0.333720
"O" "O" 0 278 131076 14 8 -0.434559
"N" "N" 0 279 131076 1 7 -0.528120
"H" "H" 0 279 131076 2 1 0.281695
"CA" "CT" 0 279 131076 3 6 0.031249
"HA" "H1" 0 279 131076 4 1 0.085175
"CB" "CT" 0 279 131076 5 6 -0.152267
"HB2" "HC" 0 279 131076 6 1 0.054608
"HB3" "HC" 0 279 131076 7 1 0.054608
"CG" "CC" 0 279 131076 8 6 0.278406
"ND1" "NB" 0 279 131076 9 7 -0.423316
"CE1" "CR" 0 279 131076 10 6 0.025960
"HE1" "H5" 0 279 131076 11 1 0.126832
"NE2" "NA" 0 279 131076 12 7 -0.097984
"HE2" "H" 0 279 131076 13 1 0.266865
"CD2" "CW" 0 279 131076 14 6 -0.297563
"HD2" "H4" 0 279 131076 15 1 0.160413
"C" "C" 0 279 131076 16 6 0.662405
"O" "O" 0 279 131076 17 8 -0.528966
"N" "N" 0 280 131076 1 7 -0.088116
"CD" "CT" 0 280 131076 2 6 -0.011906
"HD2" "H1" 0 280 131076 3 1 0.043951
"HD3" "H1" 0 280 131076 4 1 0.043950
"CG" "CT" 0 280 131076 5 6 0.013059
"HG2" "HC" 0 280 131076 6 1 0.019574
"HG3" "HC" 0 280 131076 7 1 0.019574
"CB" "CT" 0 280 131076 8 6 -0.003351
"HB2" "HC" 0 280 131076 9 1 0.019352
"HB3" "HC" 0 280 131076 10 1 0.019352
"CA" "CT" 0 280 131076 11 6 -0.034577
"HA" "H1" 0 280 131076 12 1 0.059977
"C" "C" 0 280 131076 13 6 0.333720
"O" "O" 0 280 131076 14 8 -0.434559
"N" "N" 0 281 131076 1 7 -0.245382
"H" "H" 0 281 131076 2 1 0.255339
"CA" "CT" 0 281 131076 3 6 -0.271249
"HA" "H1" 0 281 131076 4 1 0.163757
"CB" "CT" 0 281 131076 5 6 0.237868
"HB" "H1" 0 281 131076 6 1 0.044688
"CG2" "CT" 0 281 131076 7 6 -0.176489
"HG21" "HC" 0 281 131076 8 1 0.060019
"HG22" "HC" 0 281 131076 9 1 0.060019
"HG23" "HC" 0 281 131076 10 1 0.060019
"OG1" "OH" 0 281 131076 11 8 -0.601931
"HG1" "HO" 0 281 131076 12 1 0.405484
"C" "C" 0 281 131076 13 6 0.559878
"O" "O" 0 281 131076 14 8 -0.552020
"N" "N" 0 282 131076 1 7 -0.451047
"H" "H" 0 282 131076 2 1 0.328831
"CA" "CT" 0 282 131076 3 6 -0.101874
"HA" "H1" 0 282 131076 4 1 0.174193
"CB" "CT" 0 282 131076 5 6 0.062238
"HB" "HC" 0 282 131076 6 1 0.061662
"CG2" "CT" 0 282 131076 7 6 -0.129989
"HG21" "HC" 0 282 131076 8 1 0.030227
"HG22" "HC" 0 282 131076 9 1 0.030227
"HG23" "HC" 0 282 131076 10 1 0.030227
"CG1" "CT" 0 282 131076 11 6 0.022230
"HG12" "HC" 0 282 131076 12 1 0.011551
"HG13" "HC" 0 282 131076 13 1 0.011551
"CD1" "CT" 0 282 131076 14 6 -0.101251
"HD11" "HC" 0 282 131076 15 1 0.023792
"HD12" "HC" 0 282 131076 16 1 0.023792
"HD13" "HC" 0 282 131076 17 1 0.023792
"C" "C" 0 282 131076 18 6 0.569383
"O" "O" 0 282 131076 19 8 -0.619535
"N" "N" 0 283 131076 1 7 -0.435875
"H" "H" 0 283 131076 2 1 0.251302
"CA" "CT" 0 283 131076 3 6 -0.038773
"HA" "H1" 0 283 131076 4 1 0.129478
"CB" "CT" 0 283 131076 5 6 -0.108273
"HB2" "HC" 0 283 131076 6 1 0.045214
"HB3" "HC" 0 283 131076 7 1 0.045214
"CG" "CT" 0 283 131076 8 6 0.033341
"HG2" "HC" 0 283 131076 9 1 0.010208
"HG3" "HC" 0 283 131076 10 1 0.010208
"CD" "CT" 0 283 131076 11 6 -0.047841
"HD2" "HC" 0 283 131076 12 1 0.070715
"HD3" "HC" 0 283 131076 13 1 0.070715
"CE" "CT" 0 283 131076 14 6 -0.069974
"HE2" "HP" 0 283 131076 15 1 0.119522
"HE3" "HP" 0 283 131076 16 1 0.119522
"NZ" "N3" 0 283 131076 17 7 -0.250358
"HZ1" "H" 0 283 131076 18 1 0.294561
"HZ2" "H" 0 283 131076 19 1 0.294561
"HZ3" "H" 0 283 131076 20 1 0.294561
"C" "C" 0 283 131076 21 6 0.725129
"O" "O" 0 283 131076 22 8 -0.563157
"N" "N" 0 284 131076 1 7 -0.394918
"H" "H" 0 284 131076 2 1 0.280537
"CA" "CT" 0 284 131076 3 6 -0.087681
"HA" "H1" 0 284 131076 4 1 0.123080
"CB" "CT" 0 284 131076 5 6 0.019227
"HB2" "HC" 0 284 131076 6 1 0.048840
"HB3" "HC" 0 284 131076 7 1 0.048840
"CG" "CT" 0 284 131076 8 6 -0.208167
"HG2" "H1" 0 284 131076 9 1 0.124228
"HG3" "H1" 0 284 131076 10 1 0.124228
"SD" "S" 0 284 131076 11 16 -0.211958
"CE" "CT" 0 284 131076 12 6 -0.284698
"HE1" "H1" 0 284 131076 13 1 0.128394
"HE2" "H1" 0 284 131076 14 1 0.128394
"HE3" "H1" 0 284 131076 15 1 0.128394
"C" "C" 0 284 131076 16 6 0.599684
"O" "O" 0 284 131076 17 8 -0.566424
"N" "N" 0 285 131076 1 7 -0.423392
"H" "H" 0 285 131076 2 1 0.306811
"CA" "CT" 0 285 131076 3 6 0.031633
"HA" "H1" 0 285 131076 4 1 0.065100
"CB" "CT" 0 285 131076 5 6 0.074772
"HB2" "HC" 0 285 131076 6 1 -0.003535
"HB3" "HC" 0 285 131076 7 1 -0.003535
"CG" "CT" 0 285 131076 8 6 -0.033909
"HG2" "HC" 0 285 131076 9 1 -0.004135
"HG3" "HC" 0 285 131076 10 1 -0.004135
"CD" "C" 0 285 131076 11 6 0.765188
"OE1" "O2" 0 285 131076 12 8 -0.824035
"OE2" "O2" 0 285 131076 13 8 -0.824035
"C" "C" 0 285 131076 14 6 0.469735
"O" "O" 0 285 131076 15 8 -0.592528
"N" "N" 0 286 131076 1 7 -0.394918
"H" "H" 0 286 131076 2 1 0.280537
"CA" "CT" 0 286 131076 3 6 -0.087681
"HA" "H1" 0 286 131076 4 1 0.123080
"CB" "CT" 0 286 131076 5 6 0.019227
"HB2" "HC" 0 286 131076 6 1 0.048840
"HB3" "HC" 0 286 131076 7 1 0.048840
"CG" "CT" 0 286 131076 8 6 -0.208167
"HG2" "H1" 0 286 131076 9 1 0.124228
"HG3" "H1" 0 286 131076 10 1 0.124228
"SD" "S" 0 286 131076 11 16 -0.211958
"CE" "CT" 0 286 131076 12 6 -0.284698
"HE1" "H1" 0 286 131076 13 1 0.128394
"HE2" "H1" 0 286 131076 14 1 0.128394
"HE3" "H1" 0 286 131076 15 1 0.128394
"C" "C" 0 286 131076 16 6 0.599684
"O" "O" 0 286 131076 17 8 -0.566424
"N" "N" 0 287 131076 1 7 -0.404773
"H" "H" 0 287 131076 2 1 0.294276
"CA" "CT" 0 287 131076 3 6 -0.027733
"HA" "H1" 0 287 131076 4 1 0.120802
"CB" "CT" 0 287 131076 5 6 -0.229951
"HB1" "HC" 0 287 131076 6 1 0.077428
"HB2" "HC" 0 287 131076 7 1 0.077428
"HB3" "HC" 0 287 131076 8 1 0.077428
"C" "C" 0 287 131076 9 6 0.570224
"O" "O" 0 287 131076 10 8 -0.555129
"N" "N" 0 288 131076 1 7 -0.382100
"H" "H" 0 288 131076 2 1 0.268100
"CA" "CT" 0 288 131076 3 6 -0.343800
"HA" "H1" 0 288 131076 4 1 0.143800
"CB" "CT" 0 288 131076 5 6 0.194000
"HB" "HC" 0 288 131076 6 1 0.030800
"CG1" "CT" 0 288 131076 7 6 -0.306400
"HG11" "HC" 0 288 131076 8 1 0.083600
"HG12" "HC" 0 288 131076 9 1 0.083600
"HG13" "HC" 0 288 131076 10 1 0.083600
"CG2" "CT" 0 288 131076 11 6 -0.306400
"HG21" "HC" 0 288 131076 12 1 0.083600
"HG22" "HC" 0 288 131076 13 1 0.083600
"HG23" "HC" 0 288 131076 14 1 0.083600
"C" "C" 0 288 131076 15 6 0.835000
"O" "O2" 0 288 131076 16 8 -0.817300
"OXT" "O2" 0 288 131076 17 8 -0.817300
"P" "P" 0 289 196608 1 15 1.166200
"O1P" "O2" 0 289 196609 2 8 -0.776000
"O2P" "O2" 0 289 196608 3 8 -0.776000
"O5'" "OS" 0 289 196608 4 8 -0.498900
"C5'" "CT" 0 289 196608 5 6 0.055800
"H5'1" "H1" 0 289 196608 6 1 0.067900
"H5'2" "H1" 0 289 196608 7 1 0.067900
"C4'" "CT" 0 289 196608 8 6 0.106500
"H4'" "H1" 0 289 196608 9 1 0.117400
"O4'" "OS" 0 289 196608 10 8 -0.354800
"C1'" "CT" 0 289 196608 11 6 0.067400
"H1'" "H2" 0 289 196608 12 1 0.182400
"N1" "N*" 0 289 196608 13 7 0.041800
"C6" "CT" 0 289 196608 14 6 -0.112600
"H6" "H4" 0 289 196608 15 1 0.218800
"C5" "CT" 0 289 196608 16 6 -0.363500
"H5" "HA" 0 289 196608 17 1 0.181100
"C4" "C" 0 289 196608 18 6 0.595200
"O4" "O" 0 289 196608 19 8 -0.576100
"N3" "NA" 0 289 196608 20 7 -0.354900
"H3" "H" 0 289 196608 21 1 0.315400
"C2" "C" 0 289 196608 22 6 0.468700
"O2" "O" 0 289 196608 23 8 -0.547700
"C3'" "CT" 0 289 196609 24 6 0.060220
"H3'" "H1" 0 289 196609 25 1 0.061500
"C2'" "CT" 0 289 196609 26 6 0.067000
"H2'1" "HA" 0 289 196608 27 1 0.097200
"O3'" "OS" 0 289 196609 30 8 -0.524600
"O3P" "O" 0 289 196609 31 8 -0.560000
"H32" "HA" 0 289 17956864 32 1 0.180000
"H33" "HO" 0 289 17956865 33 1 0.418600
"H34" "HA" 0 289 17956865 34 1 0.090000
!entry.complex2.unit.atomspertinfo table str pname str ptype int ptypex int pelmnt dbl pchg
"N" "N3" 0 -1 0.0
"H2" "H" 0 -1 0.0
"H3" "H" 0 -1 0.0
"CD" "CT" 0 -1 0.0
"HD2" "HP" 0 -1 0.0
"HD3" "HP" 0 -1 0.0
"CG" "CT" 0 -1 0.0
"HG2" "HC" 0 -1 0.0
"HG3" "HC" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"HB3" "HC" 0 -1 0.0
"CA" "CT" 0 -1 0.0
"HA" "HP" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
"N" "N" 0 -1 0.0
"CD" "CT" 0 -1 0.0
"HD2" "H1" 0 -1 0.0
"HD3" "H1" 0 -1 0.0
"CG" "CT" 0 -1 0.0
"HG2" "HC" 0 -1 0.0
"HG3" "HC" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"HB3" "HC" 0 -1 0.0
"CA" "CT" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
"N" "N" 0 -1 0.0
"H" "H" 0 -1 0.0
"CA" "CT" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"HB3" "HC" 0 -1 0.0
"CG" "CC" 0 -1 0.0
"ND1" "NB" 0 -1 0.0
"CE1" "CR" 0 -1 0.0
"HE1" "H5" 0 -1 0.0
"NE2" "NA" 0 -1 0.0
"HE2" "H" 0 -1 0.0
"CD2" "CW" 0 -1 0.0
"HD2" "H4" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
"N" "N" 0 -1 0.0
"H" "H" 0 -1 0.0
"CA" "CT" 0 -1 0.0
"HA2" "H0" 0 -1 0.0
"HA3" "H0" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
"N" "N" 0 -1 0.0
"H" "H" 0 -1 0.0
"CA" "CT" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"HB3" "HC" 0 -1 0.0
"CG" "CT" 0 -1 0.0
"HG2" "HC" 0 -1 0.0
"HG3" "HC" 0 -1 0.0
"CD" "C" 0 -1 0.0
"OE1" "O2" 0 -1 0.0
"OE2" "O2" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
"N" "N" 0 -1 0.0
"H" "H" 0 -1 0.0
"CA" "CT" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"HB3" "HC" 0 -1 0.0
"CG" "CT" 0 -1 0.0
"HG" "HC" 0 -1 0.0
"CD1" "CT" 0 -1 0.0
"HD11" "HC" 0 -1 0.0
"HD12" "HC" 0 -1 0.0
"HD13" "HC" 0 -1 0.0
"CD2" "CT" 0 -1 0.0
"HD21" "HC" 0 -1 0.0
"HD22" "HC" 0 -1 0.0
"HD23" "HC" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
"N" "N" 0 -1 0.0
"H" "H" 0 -1 0.0
"CA" "CT" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"HB3" "HC" 0 -1 0.0
"CG" "CT" 0 -1 0.0
"HG2" "HC" 0 -1 0.0
"HG3" "HC" 0 -1 0.0
"CD" "C" 0 -1 0.0
"OE1" "O" 0 -1 0.0
"NE2" "N" 0 -1 0.0
"HE21" "H" 0 -1 0.0
"HE22" "H" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
"N" "N" 0 -1 0.0
"H" "H" 0 -1 0.0
"CA" "CT" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB2" "HC" 0 -1 0.0
"HB3" "HC" 0 -1 0.0
"CG" "CA" 0 -1 0.0
"CD1" "CA" 0 -1 0.0
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"HG2" "H1" 0 -1 0.0
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"SD" "S" 0 -1 0.0
"CE" "CT" 0 -1 0.0
"HE1" "H1" 0 -1 0.0
"HE2" "H1" 0 -1 0.0
"HE3" "H1" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O" 0 -1 0.0
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"H" "H" 0 -1 0.0
"CA" "CT" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB1" "HC" 0 -1 0.0
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"CA" "CT" 0 -1 0.0
"HA" "H1" 0 -1 0.0
"CB" "CT" 0 -1 0.0
"HB" "HC" 0 -1 0.0
"CG1" "CT" 0 -1 0.0
"HG11" "HC" 0 -1 0.0
"HG12" "HC" 0 -1 0.0
"HG13" "HC" 0 -1 0.0
"CG2" "CT" 0 -1 0.0
"HG21" "HC" 0 -1 0.0
"HG22" "HC" 0 -1 0.0
"HG23" "HC" 0 -1 0.0
"C" "C" 0 -1 0.0
"O" "O2" 0 -1 0.0
"OXT" "O2" 0 -1 0.0
"P" "P" 0 -1 0.0
"O1P" "O2" 0 -1 0.0
"O2P" "O2" 0 -1 0.0
"O5'" "OS" 0 -1 0.0
"C5'" "CT" 0 -1 0.0
"H5'1" "H1" 0 -1 0.0
"H5'2" "H1" 0 -1 0.0
"C4'" "CT" 0 -1 0.0
"H4'" "H1" 0 -1 0.0
"O4'" "OS" 0 -1 0.0
"C1'" "CT" 0 -1 0.0
"H1'" "H2" 0 -1 0.0
"N1" "N*" 0 -1 0.0
"C6" "CT" 0 -1 0.0
"H6" "H4" 0 -1 0.0
"C5" "CT" 0 -1 0.0
"H5" "HA" 0 -1 0.0
"C4" "C" 0 -1 0.0
"O4" "O" 0 -1 0.0
"N3" "NA" 0 -1 0.0
"H3" "H" 0 -1 0.0
"C2" "C" 0 -1 0.0
"O2" "O" 0 -1 0.0
"C3'" "CT" 0 -1 0.0
"H3'" "H1" 0 -1 0.0
"C2'" "CT" 0 -1 0.0
"H2'1" "HA" 0 -1 0.0
"O3'" "OS" 0 -1 0.0
"O3P" "O" 0 -1 0.0
"H32" "HA" 0 -1 0.0
"H33" "HO" 0 -1 0.0
"H34" "HA" 0 -1 0.0
!entry.complex2.unit.boundbox array dbl
-1.000000
0.0
0.0
0.0
0.0
!entry.complex2.unit.childsequence single int
318
!entry.complex2.unit.connect array int
0
0
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1339 1338 1
1340 1338 1
1341 1340 1
1342 1340 1
1343 1342 1
1344 1342 1
1345 1342 1
1346 1340 1
1347 1346 1
1348 1346 1
1349 1346 1
1350 1349 1
1351 1349 1
1352 1349 1
1353 1338 1
1353 1355 1
1354 1353 1
1315 1314 1
1316 1314 1
1317 1316 1
1318 1316 1
1319 1318 1
1320 1318 1
1321 1318 1
1322 1321 1
1323 1321 1
1324 1321 1
1325 1324 1
1326 1324 1
1327 1324 1
1328 1327 1
1329 1327 1
1330 1327 1
1331 1330 1
1332 1330 1
1333 1330 1
1334 1316 1
1334 1336 1
1335 1334 1
1299 1298 1
1300 1298 1
1301 1300 1
1302 1300 1
1303 1302 1
1304 1302 1
1305 1304 1
1306 1304 1
1307 1304 1
1308 1302 1
1309 1308 1
1310 1308 1
1311 1308 1
1312 1300 1
1312 1314 1
1313 1312 1
1292 1291 1
1293 1291 1
1294 1293 1
1295 1293 1
1296 1293 1
1296 1298 1
1297 1296 1
1270 1269 1
1271 1269 1
1272 1271 1
1273 1271 1
1274 1273 1
1275 1273 1
1276 1273 1
1277 1276 1
1278 1276 1
1279 1276 1
1280 1279 1
1281 1279 1
1282 1279 1
1283 1282 1
1284 1282 1
1285 1282 1
1286 1285 1
1287 1285 1
1288 1285 1
1289 1271 1
1289 1291 1
1290 1289 1
1259 1258 1
1260 1258 1
1261 1260 1
1262 1260 1
1263 1262 1
1264 1262 1
1265 1262 1
1266 1265 1
1267 1260 1
1267 1269 1
1268 1267 1
1248 1247 1
1249 1247 1
1250 1249 1
1251 1249 1
1252 1251 1
1253 1251 1
1254 1251 1
1255 1254 1
1256 1249 1
1256 1258 1
1257 1256 1
1229 1228 1
1230 1228 1
1231 1230 1
1232 1230 1
1233 1232 1
1234 1232 1
1235 1232 1
1236 1235 1
1237 1235 1
1238 1237 1
1239 1237 1
1240 1237 1
1241 1235 1
1242 1241 1
1243 1241 1
1244 1241 1
1245 1230 1
1245 1247 1
1246 1245 1
1214 1213 1
1215 1213 1
1216 1215 1
1217 1215 1
1218 1217 1
1219 1217 1
1220 1217 1
1221 1220 1
1222 1220 1
1223 1220 1
1224 1223 1
1225 1223 1
1226 1215 1
1226 1228 1
1227 1226 1
1192 1191 1
1193 1191 1
1194 1193 1
1195 1193 1
1196 1195 1
1197 1195 1
1198 1195 1
1199 1198 1
1200 1198 1
1201 1198 1
1202 1201 1
1203 1201 1
1204 1201 1
1205 1204 1
1206 1204 1
1207 1204 1
1208 1207 1
1209 1207 1
1210 1207 1
1211 1193 1
1211 1213 1
1212 1211 1
1182 1181 1
1183 1181 1
1184 1183 1
1185 1183 1
1186 1185 1
1187 1185 1
1188 1185 1
1189 1183 1
1189 1191 1
1190 1189 1
1168 1167 1
1169 1167 1
1170 1169 1
1171 1169 1
1172 1171 1
1173 1171 1
1174 1171 1
1175 1174 1
1176 1174 1
1177 1176 1
1178 1176 1
1179 1169 1
1179 1181 1
1180 1179 1
1154 1153 1
1155 1153 1
1156 1155 1
1157 1155 1
1158 1157 1
1159 1157 1
1160 1159 1
1161 1159 1
1162 1159 1
1163 1157 1
1164 1163 1
1165 1155 1
1165 1167 1
1166 1165 1
1143 1142 1
1144 1142 1
1145 1144 1
1146 1144 1
1147 1146 1
1148 1146 1
1149 1146 1
1150 1149 1
1151 1144 1
1151 1153 1
1152 1151 1
1136 1135 1
1137 1135 1
1138 1137 1
1139 1137 1
1140 1137 1
1140 1142 1
1141 1140 1
1114 1113 1
1115 1113 1
1116 1115 1
1117 1115 1
1118 1117 1
1119 1117 1
1120 1117 1
1121 1120 1
1122 1120 1
1123 1120 1
1124 1123 1
1125 1123 1
1126 1123 1
1127 1126 1
1128 1126 1
1129 1126 1
1130 1129 1
1131 1129 1
1132 1129 1
1133 1115 1
1133 1135 1
1134 1133 1
1095 1094 1
1096 1094 1
1097 1096 1
1098 1096 1
1099 1098 1
1100 1098 1
1101 1100 1
1102 1100 1
1103 1100 1
1104 1098 1
1105 1104 1
1106 1104 1
1107 1104 1
1108 1107 1
1109 1107 1
1110 1107 1
1111 1096 1
1111 1113 1
1112 1111 1
1075 1074 1
1076 1074 1
1077 1076 1
1078 1076 1
1079 1078 1
1080 1078 1
1081 1078 1
1082 1081 1
1083 1082 1
1084 1082 1
1085 1084 1
1086 1084 1
1087 1086 1
1088 1086 1
1089 1088 1
1090 1081 1
1090 1088 1
1091 1090 1
1092 1076 1
1092 1094 1
1093 1092 1
1051 1050 1
1052 1050 1
1053 1052 1
1054 1052 1
1055 1054 1
1056 1054 1
1057 1054 1
1058 1057 1
1059 1058 1
1060 1058 1
1061 1060 1
1062 1060 1
1063 1062 1
1064 1063 1
1065 1063 1
1066 1065 1
1067 1065 1
1068 1067 1
1069 1067 1
1070 1069 1
1071 1057 1
1071 1062 1
1071 1069 1
1072 1052 1
1072 1074 1
1073 1072 1
1032 1031 1
1033 1031 1
1034 1033 1
1035 1033 1
1036 1035 1
1037 1035 1
1038 1035 1
1039 1038 1
1040 1038 1
1041 1040 1
1042 1040 1
1043 1040 1
1044 1038 1
1045 1044 1
1046 1044 1
1047 1044 1
1048 1033 1
1048 1050 1
1049 1048 1
1013 1012 1
1014 1012 1
1015 1014 1
1016 1014 1
1017 1016 1
1018 1016 1
1019 1016 1
1020 1019 1
1021 1019 1
1022 1021 1
1023 1021 1
1024 1021 1
1025 1019 1
1026 1025 1
1027 1025 1
1028 1025 1
1029 1014 1
1029 1031 1
1030 1029 1
998 997 1
999 997 1
1000 999 1
1001 999 1
1002 1001 1
1003 1001 1
1004 1001 1
1005 1004 1
1006 1004 1
1007 1004 1
1008 1007 1
1009 1007 1
1010 999 1
1010 1012 1
1011 1010 1
983 982 1
984 982 1
985 984 1
986 984 1
987 986 1
988 986 1
989 986 1
990 989 1
991 989 1
992 989 1
993 992 1
994 992 1
995 984 1
995 997 1
996 995 1
964 963 1
965 963 1
966 965 1
967 965 1
968 967 1
969 967 1
970 967 1
971 970 1
972 970 1
973 972 1
974 972 1
975 972 1
976 970 1
977 976 1
978 976 1
979 976 1
980 965 1
980 982 1
981 980 1
948 947 1
949 947 1
950 949 1
951 949 1
952 951 1
953 951 1
954 953 1
955 953 1
956 953 1
957 951 1
958 957 1
959 957 1
960 957 1
961 949 1
961 963 1
962 961 1
941 940 1
942 940 1
943 942 1
944 942 1
945 942 1
945 947 1
946 945 1
919 918 1
920 918 1
921 920 1
922 920 1
923 922 1
924 922 1
925 922 1
926 925 1
927 925 1
928 925 1
929 928 1
930 928 1
931 928 1
932 931 1
933 931 1
934 931 1
935 934 1
936 934 1
937 934 1
938 920 1
938 940 1
939 938 1
895 894 1
896 894 1
897 896 1
898 896 1
899 898 1
900 898 1
901 898 1
902 901 1
903 902 1
904 902 1
905 904 1
906 904 1
907 906 1
908 907 1
909 907 1
910 909 1
911 909 1
912 911 1
913 911 1
914 913 1
915 901 1
915 906 1
915 913 1
916 896 1
916 918 1
917 916 1
875 874 1
876 874 1
877 876 1
878 876 1
879 878 1
880 878 1
881 878 1
882 881 1
883 882 1
884 882 1
885 884 1
886 884 1
887 886 1
888 886 1
889 888 1
890 881 1
890 888 1
891 890 1
892 876 1
892 894 1
893 892 1
859 858 1
860 858 1
861 860 1
862 860 1
863 862 1
864 862 1
865 864 1
866 864 1
867 864 1
868 862 1
869 868 1
870 868 1
871 868 1
872 860 1
872 874 1
873 872 1
835 834 1
836 834 1
837 836 1
838 836 1
839 838 1
840 838 1
841 838 1
842 841 1
843 841 1
844 841 1
845 844 1
846 844 1
847 844 1
848 847 1
849 847 1
850 849 1
851 850 1
852 850 1
853 849 1
854 853 1
855 853 1
856 836 1
856 858 1
857 856 1
813 812 1
814 812 1
815 814 1
816 814 1
817 816 1
818 816 1
819 816 1
820 819 1
821 819 1
822 819 1
823 822 1
824 822 1
825 822 1
826 825 1
827 825 1
828 825 1
829 828 1
830 828 1
831 828 1
832 814 1
832 834 1
833 832 1
799 798 1
800 798 1
801 800 1
802 800 1
803 802 1
804 802 1
805 804 1
806 804 1
807 804 1
808 802 1
809 808 1
810 800 1
810 812 1
811 810 1
785 784 1
786 784 1
787 786 1
788 786 1
789 788 1
790 788 1
791 790 1
792 790 1
793 790 1
794 788 1
795 794 1
796 786 1
796 798 1
797 796 1
766 765 1
767 765 1
768 767 1
769 767 1
770 769 1
771 769 1
772 769 1
773 772 1
774 772 1
775 774 1
776 774 1
777 774 1
778 772 1
779 778 1
780 778 1
781 778 1
782 767 1
782 784 1
783 782 1
747 746 1
748 746 1
749 748 1
750 748 1
751 750 1
752 750 1
753 750 1
754 753 1
755 753 1
756 755 1
757 755 1
758 755 1
759 753 1
760 759 1
761 759 1
762 759 1
763 748 1
763 765 1
764 763 1
733 732 1
734 733 1
735 733 1
736 733 1
737 736 1
738 736 1
739 736 1
740 739 1
741 739 1
742 732 1
742 739 1
743 742 1
744 742 1
744 746 1
745 744 1
713 712 1
714 712 1
715 714 1
716 714 1
717 716 1
718 716 1
719 716 1
720 719 1
721 720 1
722 720 1
723 722 1
724 722 1
725 724 1
726 724 1
727 726 1
728 719 1
728 726 1
729 728 1
730 714 1
730 732 1
731 730 1
698 697 1
699 697 1
700 699 1
701 699 1
702 701 1
703 701 1
704 701 1
705 704 1
706 704 1
707 704 1
708 707 1
709 707 1
710 699 1
710 712 1
711 710 1
686 685 1
687 685 1
688 687 1
689 687 1
690 689 1
691 689 1
692 689 1
693 692 1
694 692 1
695 687 1
695 697 1
696 695 1
662 661 1
663 661 1
664 663 1
665 663 1
666 665 1
667 665 1
668 665 1
669 668 1
670 668 1
671 668 1
672 671 1
673 671 1
674 671 1
675 674 1
676 674 1
677 676 1
678 677 1
679 677 1
680 676 1
681 680 1
682 680 1
683 663 1
683 685 1
684 683 1
643 642 1
644 642 1
645 644 1
646 644 1
647 646 1
648 646 1
649 646 1
650 649 1
651 649 1
652 651 1
653 651 1
654 651 1
655 649 1
656 655 1
657 655 1
658 655 1
659 644 1
659 661 1
660 659 1
632 631 1
633 631 1
634 633 1
635 633 1
636 635 1
637 635 1
638 635 1
639 638 1
640 633 1
640 642 1
641 640 1
611 610 1
612 610 1
613 612 1
614 612 1
615 614 1
616 614 1
617 614 1
618 617 1
619 618 1
620 618 1
621 620 1
622 620 1
623 622 1
624 623 1
625 622 1
626 625 1
627 617 1
627 625 1
628 627 1
629 612 1
629 631 1
630 629 1
587 586 1
588 586 1
589 588 1
590 588 1
591 590 1
592 590 1
593 590 1
594 593 1
595 593 1
596 593 1
597 596 1
598 596 1
599 596 1
600 599 1
601 599 1
602 601 1
603 602 1
604 602 1
605 601 1
606 605 1
607 605 1
608 588 1
608 610 1
609 608 1
577 576 1
578 576 1
579 578 1
580 578 1
581 580 1
582 580 1
583 580 1
584 578 1
584 586 1
585 584 1
560 559 1
561 559 1
562 561 1
563 561 1
564 563 1
565 563 1
566 563 1
567 566 1
568 566 1
569 566 1
570 569 1
571 569 1
572 571 1
573 571 1
574 561 1
574 576 1
575 574 1
543 542 1
544 542 1
545 544 1
546 544 1
547 546 1
548 546 1
549 546 1
550 549 1
551 549 1
552 549 1
553 552 1
554 553 1
555 553 1
556 553 1
557 544 1
557 559 1
558 557 1
536 535 1
537 535 1
538 537 1
539 537 1
540 537 1
540 542 1
541 540 1
516 515 1
517 515 1
518 517 1
519 517 1
520 519 1
521 519 1
522 519 1
523 522 1
524 523 1
525 523 1
526 525 1
527 525 1
528 527 1
529 527 1
530 529 1
531 522 1
531 529 1
532 531 1
533 517 1
533 535 1
534 533 1
500 499 1
501 499 1
502 501 1
503 501 1
504 503 1
505 503 1
506 505 1
507 505 1
508 505 1
509 503 1
510 509 1
511 509 1
512 509 1
513 501 1
513 515 1
514 513 1
489 488 1
490 488 1
491 490 1
492 490 1
493 492 1
494 492 1
495 492 1
496 495 1
497 490 1
497 499 1
498 497 1
470 469 1
471 469 1
472 471 1
473 471 1
474 473 1
475 473 1
476 473 1
477 476 1
478 476 1
479 478 1
480 478 1
481 478 1
482 476 1
483 482 1
484 482 1
485 482 1
486 471 1
486 488 1
487 486 1
456 455 1
457 455 1
458 457 1
459 457 1
460 459 1
461 459 1
462 461 1
463 461 1
464 461 1
465 459 1
466 465 1
467 457 1
467 469 1
468 467 1
449 448 1
450 448 1
451 450 1
452 450 1
453 450 1
453 455 1
454 453 1
435 434 1
436 434 1
437 436 1
438 436 1
439 438 1
440 438 1
441 440 1
442 440 1
443 440 1
444 438 1
445 444 1
446 436 1
446 448 1
447 446 1
428 427 1
429 427 1
430 429 1
431 429 1
432 429 1
432 434 1
433 432 1
414 413 1
415 413 1
416 415 1
417 415 1
418 417 1
419 417 1
420 419 1
421 419 1
422 419 1
423 417 1
424 423 1
425 415 1
425 427 1
426 425 1
390 389 1
391 389 1
392 391 1
393 391 1
394 393 1
395 393 1
396 393 1
397 396 1
398 396 1
399 396 1
400 399 1
401 399 1
402 399 1
403 402 1
404 402 1
405 404 1
406 405 1
407 405 1
408 404 1
409 408 1
410 408 1
411 391 1
411 413 1
412 411 1
378 377 1
379 377 1
380 379 1
381 379 1
382 381 1
383 381 1
384 381 1
385 384 1
386 384 1
387 379 1
387 389 1
388 387 1
366 365 1
367 365 1
368 367 1
369 367 1
370 369 1
371 369 1
372 369 1
373 372 1
374 372 1
375 367 1
375 377 1
376 375 1
344 343 1
345 343 1
346 345 1
347 345 1
348 347 1
349 347 1
350 347 1
351 350 1
352 350 1
353 350 1
354 353 1
355 353 1
356 353 1
357 356 1
358 356 1
359 356 1
360 359 1
361 359 1
362 359 1
363 345 1
363 365 1
364 363 1
320 319 1
321 319 1
322 321 1
323 321 1
324 323 1
325 323 1
326 323 1
327 326 1
328 326 1
329 326 1
330 329 1
331 329 1
332 329 1
333 332 1
334 332 1
335 334 1
336 335 1
337 335 1
338 334 1
339 338 1
340 338 1
341 321 1
341 343 1
342 341 1
304 303 1
305 303 1
306 305 1
307 305 1
308 307 1
309 307 1
310 309 1
311 309 1
312 309 1
313 307 1
314 313 1
315 313 1
316 313 1
317 305 1
317 319 1
318 317 1
297 296 1
298 296 1
299 298 1
300 298 1
301 298 1
301 303 1
302 301 1
286 285 1
287 285 1
288 287 1
289 287 1
290 289 1
291 289 1
292 289 1
293 292 1
294 287 1
294 296 1
295 294 1
262 261 1
263 261 1
264 263 1
265 263 1
266 265 1
267 265 1
268 265 1
269 268 1
270 268 1
271 268 1
272 271 1
273 271 1
274 271 1
275 274 1
276 274 1
277 276 1
278 277 1
279 277 1
280 276 1
281 280 1
282 280 1
283 263 1
283 285 1
284 283 1
243 242 1
244 242 1
245 244 1
246 244 1
247 246 1
248 246 1
249 246 1
250 249 1
251 249 1
252 251 1
253 251 1
254 251 1
255 249 1
256 255 1
257 255 1
258 255 1
259 244 1
259 261 1
260 259 1
224 223 1
225 223 1
226 225 1
227 225 1
228 227 1
229 227 1
230 229 1
231 229 1
232 229 1
233 227 1
234 233 1
235 233 1
236 233 1
237 236 1
238 236 1
239 236 1
240 225 1
240 242 1
241 240 1
207 206 1
208 206 1
209 208 1
210 208 1
211 210 1
212 210 1
213 210 1
214 213 1
215 214 1
216 215 1
217 215 1
218 217 1
219 213 1
219 217 1
220 219 1
221 208 1
221 223 1
222 221 1
190 189 1
191 189 1
192 191 1
193 191 1
194 193 1
195 193 1
196 193 1
197 196 1
198 196 1
199 196 1
200 199 1
201 199 1
202 201 1
203 201 1
204 191 1
204 206 1
205 204 1
171 170 1
172 170 1
173 172 1
174 172 1
175 174 1
176 174 1
177 176 1
178 176 1
179 176 1
180 174 1
181 180 1
182 180 1
183 180 1
184 183 1
185 183 1
186 183 1
187 172 1
187 189 1
188 187 1
154 153 1
155 153 1
156 155 1
157 155 1
158 157 1
159 157 1
160 157 1
161 160 1
162 160 1
163 160 1
164 163 1
165 163 1
166 165 1
167 165 1
168 155 1
168 170 1
169 168 1
147 146 1
148 146 1
149 148 1
150 148 1
151 148 1
151 153 1
152 151 1
128 127 1
129 127 1
130 129 1
131 129 1
132 131 1
133 131 1
134 131 1
135 134 1
136 134 1
137 136 1
138 136 1
139 136 1
140 134 1
141 140 1
142 140 1
143 140 1
144 129 1
144 146 1
145 144 1
107 106 1
108 106 1
109 108 1
110 108 1
111 110 1
112 110 1
113 110 1
114 113 1
115 114 1
116 114 1
117 116 1
118 116 1
119 118 1
120 119 1
121 118 1
122 121 1
123 113 1
123 121 1
124 123 1
125 108 1
125 127 1
126 125 1
90 89 1
91 89 1
92 91 1
93 91 1
94 93 1
95 93 1
96 93 1
97 96 1
98 96 1
99 96 1
100 99 1
101 99 1
102 101 1
103 101 1
104 91 1
104 106 1
105 104 1
71 70 1
72 70 1
73 72 1
74 72 1
75 74 1
76 74 1
77 74 1
78 77 1
79 77 1
80 79 1
81 79 1
82 79 1
83 77 1
84 83 1
85 83 1
86 83 1
87 72 1
87 89 1
88 87 1
56 55 1
57 55 1
58 57 1
59 57 1
60 59 1
61 59 1
62 59 1
63 62 1
64 62 1
65 62 1
66 65 1
67 65 1
68 57 1
68 70 1
69 68 1
49 48 1
50 48 1
51 50 1
52 50 1
53 50 1
53 55 1
54 53 1
32 31 1
33 31 1
34 33 1
35 33 1
36 35 1
37 35 1
38 35 1
39 38 1
40 39 1
41 40 1
42 40 1
43 42 1
44 38 1
44 42 1
45 44 1
46 33 1
46 48 1
47 46 1
18 17 1
19 18 1
20 18 1
21 18 1
22 21 1
23 21 1
24 21 1
25 24 1
26 24 1
27 17 1
27 24 1
28 27 1
29 27 1
29 31 1
30 29 1
2 1 1
3 1 1
4 1 1
5 4 1
6 4 1
7 4 1
8 7 1
9 7 1
10 7 1
11 10 1
12 10 1
13 1 1
13 10 1
14 13 1
15 13 1
15 17 1
16 15 1
!entry.complex2.unit.hierarchy table str abovetype int abovex str belowtype int belowx
"U" 0 "R" 289
"R" 289 "A" 4655
"R" 289 "A" 4654
"R" 289 "A" 4653
"R" 289 "A" 4652
"R" 289 "A" 4624
"R" 289 "A" 4625
"R" 289 "A" 4626
"R" 289 "A" 4627
"R" 289 "A" 4628
"R" 289 "A" 4629
"R" 289 "A" 4630
"R" 289 "A" 4631
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"R" 127 "A" 2013
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"R" 127 "A" 2018
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"R" 126 "A" 2002
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"R" 126 "A" 2006
"R" 126 "A" 2007
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"R" 126 "A" 2009
"R" 126 "A" 2010
"R" 126 "A" 2011
"R" 126 "A" 2012
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"R" 125 "A" 1987
"R" 125 "A" 1988
"R" 125 "A" 1989
"R" 125 "A" 1990
"R" 125 "A" 1991
"R" 125 "A" 1992
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"R" 124 "A" 1970
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"R" 123 "A" 1959
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"R" 121 "A" 1933
"U" 0 "R" 120
"R" 120 "A" 1898
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"R" 120 "A" 1909
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"R" 119 "A" 1888
"R" 119 "A" 1889
"R" 119 "A" 1890
"R" 119 "A" 1891
"R" 119 "A" 1892
"R" 119 "A" 1893
"R" 119 "A" 1894
"R" 119 "A" 1895
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"R" 119 "A" 1897
"U" 0 "R" 118
"R" 118 "A" 1881
"R" 118 "A" 1882
"R" 118 "A" 1883
"R" 118 "A" 1884
"R" 118 "A" 1885
"R" 118 "A" 1886
"R" 118 "A" 1887
"U" 0 "R" 117
"R" 117 "A" 1861
"R" 117 "A" 1862
"R" 117 "A" 1863
"R" 117 "A" 1864
"R" 117 "A" 1865
"R" 117 "A" 1866
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"R" 117 "A" 1876
"R" 117 "A" 1877
"R" 117 "A" 1878
"R" 117 "A" 1879
"R" 117 "A" 1880
"U" 0 "R" 116
"R" 116 "A" 1844
"R" 116 "A" 1845
"R" 116 "A" 1846
"R" 116 "A" 1847
"R" 116 "A" 1848
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"R" 116 "A" 1850
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"R" 116 "A" 1856
"R" 116 "A" 1857
"R" 116 "A" 1858
"R" 116 "A" 1859
"R" 116 "A" 1860
"U" 0 "R" 115
"R" 115 "A" 1820
"R" 115 "A" 1821
"R" 115 "A" 1822
"R" 115 "A" 1823
"R" 115 "A" 1824
"R" 115 "A" 1825
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"R" 115 "A" 1827
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"R" 115 "A" 1840
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"R" 115 "A" 1842
"R" 115 "A" 1843
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""
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3.287000 27.812000 4.618000
3.308745 27.220620 3.702633
2.610000 26.996000 5.742000
2.855128 27.443177 6.705351
1.095000 26.994000 5.553000
0.849056 26.546518 4.589998
0.629513 26.415825 6.351208
0.723276 28.018227 5.582665
3.162000 25.567000 5.753000
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2.788085 25.082196 6.654805
2.768000 24.751000 4.542000
3.141993 25.234969 3.639778
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1.681702 24.677433 4.490567
2.546000 29.129000 4.455000
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1.266000 30.631000 3.106000
1.229188 31.171702 4.051720
1.979000 31.505000 2.070000
1.613763 32.520738 2.221582
3.041237 31.461714 2.310580
1.774000 31.108000 0.634000
2.269499 30.150867 0.471280
0.704443 30.997904 0.455040
2.343000 32.141000 -0.322000
3.555000 32.443000 -0.212000
1.578000 32.650000 -1.177000
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-8.301988 11.712596 23.891824
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0.793000 9.190000 22.109000
0.641190 9.080775 23.182835
1.294579 8.303257 21.721436
1.409237 10.068385 21.917188
-4.290000 9.001000 23.447000
-4.644000 9.000000 24.627000
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1.297000 -0.167000 16.600000
3.200637 6.004826 13.765303
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!entry.complex2.unit.residueconnect table int c1x int c2x int c3x int c4x int c5x int c6x
0 15 0 0 0 0
17 29 0 0 0 0
31 46 0 0 0 0
48 53 0 0 0 0
55 68 0 0 0 0
70 87 0 0 0 0
89 104 0 0 0 0
106 125 0 0 0 0
127 144 0 0 0 0
146 151 0 0 0 0
153 168 0 0 0 0
170 187 0 0 0 0
189 204 0 0 0 0
206 221 0 0 0 0
223 240 0 0 0 0
242 259 0 0 0 0
261 283 0 0 0 0
285 294 0 0 0 0
296 301 0 0 0 0
303 317 0 0 0 0
319 341 0 0 0 0
343 363 0 0 0 0
365 375 0 0 0 0
377 387 0 0 0 0
389 411 0 0 0 0
413 425 0 0 0 0
427 432 0 0 0 0
434 446 0 0 0 0
448 453 0 0 0 0
455 467 0 0 0 0
469 486 0 0 0 0
488 497 0 0 0 0
499 513 0 0 0 0
515 533 0 0 0 0
535 540 0 0 0 0
542 557 0 0 0 0
559 574 0 0 0 0
576 584 0 0 0 0
586 608 0 0 0 0
610 629 0 0 0 0
631 640 0 0 0 0
642 659 0 0 0 0
661 683 0 0 0 0
685 695 0 0 0 0
697 710 0 0 0 0
712 730 0 0 0 0
732 744 0 0 0 0
746 763 0 0 0 0
765 782 0 0 0 0
784 796 0 0 0 0
798 810 0 0 0 0
812 832 0 0 0 0
834 856 0 0 0 0
858 872 0 0 0 0
874 892 0 0 0 0
894 916 0 0 0 0
918 938 0 0 0 0
940 945 0 0 0 0
947 961 0 0 0 0
963 980 0 0 0 0
982 995 0 0 0 0
997 1010 0 0 0 0
1012 1029 0 0 0 0
1031 1048 0 0 0 0
1050 1072 0 0 0 0
1074 1092 0 0 0 0
1094 1111 0 0 0 0
1113 1133 0 0 0 0
1135 1140 0 0 0 0
1142 1151 0 0 0 0
1153 1165 0 0 0 0
1167 1179 0 0 0 0
1181 1189 0 0 0 0
1191 1211 0 0 0 0
1213 1226 0 0 0 0
1228 1245 0 0 0 0
1247 1256 0 0 0 0
1258 1267 0 0 0 0
1269 1289 0 0 0 0
1291 1296 0 0 0 0
1298 1312 0 0 0 0
1314 1334 0 0 0 0
1336 1353 0 0 0 0
1355 1377 0 0 0 0
1379 1389 0 0 0 0
1391 1399 0 0 0 0
1401 1413 0 0 0 0
1415 1420 0 0 0 0
1422 1431 0 0 0 0
1433 1455 0 0 0 0
1457 1467 0 0 0 0
1469 1487 0 0 0 0
1489 1506 0 0 0 0
1508 1518 0 0 0 0
1520 1529 0 0 0 0
1531 1548 0 0 0 0
1550 1555 0 0 0 0
1557 1575 0 0 0 0
1577 1586 0 0 0 0
1588 1600 0 0 0 0
1602 1624 0 0 0 0
1626 1639 0 0 0 0
1641 1654 0 0 0 0
1656 1661 0 0 0 0
1663 1673 0 0 0 0
1675 1692 0 0 0 0
1694 1699 0 0 0 0
1701 1713 0 0 0 0
1715 1729 0 0 0 0
1731 1750 0 0 0 0
1752 1757 0 0 0 0
1759 1777 0 0 0 0
1779 1794 0 0 0 0
1796 1818 0 0 0 0
1820 1842 0 0 0 0
1844 1859 0 0 0 0
1861 1879 0 0 0 0
1881 1886 0 0 0 0
1888 1896 0 0 0 0
1898 1911 0 0 0 0
1913 1932 0 0 0 0
1934 1956 0 0 0 0
1958 1968 0 0 0 0
1970 1985 0 0 0 0
1987 2000 0 0 0 0
2002 2011 0 0 0 0
2013 2023 0 0 0 0
2025 2044 0 0 0 0
2046 2055 0 0 0 0
2057 2062 0 0 0 0
2064 2079 0 0 0 0
2081 2086 0 0 0 0
2088 2102 0 0 0 0
2104 2114 0 0 0 0
2116 2131 0 0 0 0
2133 2150 0 0 0 0
2152 2167 0 0 0 0
2169 2191 0 0 0 0
2193 2207 0 0 0 0
2209 2226 0 0 0 0
2228 2238 0 0 0 0
2240 2252 0 0 0 0
2254 2271 0 0 0 0
2273 2293 0 0 0 0
2295 2307 0 0 0 0
2309 2321 0 0 0 0
2323 2335 0 0 0 0
2337 2347 0 0 0 0
2349 2359 0 0 0 0
2361 2383 0 0 0 0
2385 2407 0 0 0 0
2409 2426 0 0 0 0
2428 2445 0 0 0 0
2447 2462 0 0 0 0
2464 2473 0 0 0 0
2475 2483 0 0 0 0
2485 2507 0 0 0 0
2509 2521 0 0 0 0
2523 2535 0 0 0 0
2537 2559 0 0 0 0
2561 2571 0 0 0 0
2573 2590 0 0 0 0
2592 2604 0 0 0 0
2606 2623 0 0 0 0
2625 2640 0 0 0 0
2642 2650 0 0 0 0
2652 2669 0 0 0 0
2671 2683 0 0 0 0
2685 2697 0 0 0 0
2699 2707 0 0 0 0
2709 2724 0 0 0 0
2726 2734 0 0 0 0
2736 2753 0 0 0 0
2755 2764 0 0 0 0
2766 2781 0 0 0 0
2783 2801 0 0 0 0
2803 2822 0 0 0 0
2824 2838 0 0 0 0
2840 2854 0 0 0 0
2856 2868 0 0 0 0
2870 2879 0 0 0 0
2881 2894 0 0 0 0
2896 2913 0 0 0 0
2915 2924 0 0 0 0
2926 2935 0 0 0 0
2937 2952 0 0 0 0
2954 2971 0 0 0 0
2973 2992 0 0 0 0
2994 3009 0 0 0 0
3011 3033 0 0 0 0
3035 3044 0 0 0 0
3046 3051 0 0 0 0
3053 3063 0 0 0 0
3065 3080 0 0 0 0
3082 3087 0 0 0 0
3089 3106 0 0 0 0
3108 3113 0 0 0 0
3115 3129 0 0 0 0
3131 3143 0 0 0 0
3145 3163 0 0 0 0
3165 3177 0 0 0 0
3179 3196 0 0 0 0
3198 3206 0 0 0 0
3208 3217 0 0 0 0
3219 3238 0 0 0 0
3240 3248 0 0 0 0
3250 3267 0 0 0 0
3269 3286 0 0 0 0
3288 3300 0 0 0 0
3302 3321 0 0 0 0
3323 3338 0 0 0 0
3340 3357 0 0 0 0
3359 3367 0 0 0 0
3369 3384 0 0 0 0
3386 3403 0 0 0 0
3405 3417 0 0 0 0
3419 3424 0 0 0 0
3426 3443 0 0 0 0
3445 3465 0 0 0 0
3467 3479 0 0 0 0
3481 3486 0 0 0 0
3488 3498 0 0 0 0
3500 3518 0 0 0 0
3520 3537 0 0 0 0
3539 3554 0 0 0 0
3556 3568 0 0 0 0
3570 3587 0 0 0 0
3589 3594 0 0 0 0
3596 3606 0 0 0 0
3608 3616 0 0 0 0
3618 3633 0 0 0 0
3635 3652 0 0 0 0
3654 3673 0 0 0 0
3675 3692 0 0 0 0
3694 3706 0 0 0 0
3708 3723 0 0 0 0
3725 3742 0 0 0 0
3744 3757 0 0 0 0
3759 3771 0 0 0 0
3773 3790 0 0 0 0
3792 3812 0 0 0 0
3814 3831 0 0 0 0
3833 3848 0 0 0 0
3850 3867 0 0 0 0
3869 3884 0 0 0 0
3886 3908 0 0 0 0
3910 3923 0 0 0 0
3925 3937 0 0 0 0
3939 3961 0 0 0 0
3963 3975 0 0 0 0
3977 3995 0 0 0 0
3997 4009 0 0 0 0
4011 4031 0 0 0 0
4033 4050 0 0 0 0
4052 4074 0 0 0 0
4076 4093 0 0 0 0
4095 4112 0 0 0 0
4114 4136 0 0 0 0
4138 4158 0 0 0 0
4160 4174 0 0 0 0
4176 4189 0 0 0 0
4191 4211 0 0 0 0
4213 4230 0 0 0 0
4232 4242 0 0 0 0
4244 4254 0 0 0 0
4256 4274 0 0 0 0
4276 4296 0 0 0 0
4298 4306 0 0 0 0
4308 4321 0 0 0 0
4323 4333 0 0 0 0
4335 4353 0 0 0 0
4355 4370 0 0 0 0
4372 4389 0 0 0 0
4391 4404 0 0 0 0
4406 4411 0 0 0 0
4413 4432 0 0 0 0
4434 4446 0 0 0 0
4448 4460 0 0 0 0
4462 4477 0 0 0 0
4479 4491 0 0 0 0
4493 4505 0 0 0 0
4507 4524 0 0 0 0
4526 4546 0 0 0 0
4548 4563 0 0 0 0
4565 4578 0 0 0 0
4580 4595 0 0 0 0
4597 4605 0 0 0 0
4607 0 0 0 0 0
4624 4651 0 0 0 0
!entry.complex2.unit.residues table str name int seq int childseq int startatomx str restype int imagingx
"NPRO" 26 17 1 "p" 0
"PRO" 27 15 17 "p" 0
"HIE" 28 18 31 "p" 0
"GLY" 29 8 48 "p" 0
"GLU" 30 16 55 "p" 0
"LEU" 31 20 70 "p" 0
"GLN" 32 18 89 "p" 0
"TYR" 33 22 106 "p" 0
"LEU" 34 20 127 "p" 0
"GLY" 35 8 146 "p" 0
"GLN" 36 18 153 "p" 0
"ILE" 37 20 170 "p" 0
"GLN" 38 18 189 "p" 0
"HIE" 39 18 206 "p" 0
"ILE" 40 20 223 "p" 0
"LEU" 41 20 242 "p" 0
"ARG" 42 25 261 "p" 0
"CYS" 43 12 285 "p" 0
"GLY" 44 8 296 "p" 0
"VAL" 45 17 303 "p" 0
"ARG" 46 25 319 "p" 0
"LYS" 47 23 343 "p" 0
"ASP" 48 13 365 "p" 0
"ASP" 49 13 377 "p" 0
"ARG" 50 25 389 "p" 0
"THR" 51 15 413 "p" 0
"GLY" 52 8 427 "p" 0
"THR" 53 15 434 "p" 0
"GLY" 54 8 448 "p" 0
"THR" 55 15 455 "p" 0
"LEU" 56 20 469 "p" 0
"SER" 57 12 488 "p" 0
"VAL" 58 17 499 "p" 0
"PHE" 59 21 515 "p" 0
"GLY" 60 8 535 "p" 0
"MET" 61 18 542 "p" 0
"GLN" 62 18 559 "p" 0
"ALA" 63 11 576 "p" 0
"ARG" 64 25 586 "p" 0
"TYR" 65 22 610 "p" 0
"SER" 66 12 631 "p" 0
"LEU" 67 20 642 "p" 0
"ARG" 68 25 661 "p" 0
"ASP" 69 13 685 "p" 0
"GLU" 70 16 697 "p" 0
"PHE" 71 21 712 "p" 0
"PRO" 72 15 732 "p" 0
"LEU" 73 20 746 "p" 0
"LEU" 74 20 765 "p" 0
"THR" 75 15 784 "p" 0
"THR" 76 15 798 "p" 0
"LYS" 77 23 812 "p" 0
"ARG" 78 25 834 "p" 0
"VAL" 79 17 858 "p" 0
"PHE" 80 21 874 "p" 0
"TRP" 81 25 894 "p" 0
"LYS" 82 23 918 "p" 0
"GLY" 83 8 940 "p" 0
"VAL" 84 17 947 "p" 0
"LEU" 85 20 963 "p" 0
"GLU" 86 16 982 "p" 0
"GLU" 87 16 997 "p" 0
"LEU" 88 20 1012 "p" 0
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!entry.complex2.unit.residuesPdbSequenceNumber array int
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
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logFile leap.log
#
# ----- leaprc for loading the parm99 additive force field, no lone pairs
# assumes that any unspecified nucleic acids are DNA
#
# load atom type hybridizations
#
addAtomTypes {
{ "H" "H" "sp3" }
{ "HO" "H" "sp3" }
{ "HS" "H" "sp3" }
{ "H1" "H" "sp3" }
{ "H2" "H" "sp3" }
{ "H3" "H" "sp3" }
{ "H4" "H" "sp3" }
{ "H5" "H" "sp3" }
{ "HW" "H" "sp3" }
{ "HC" "H" "sp3" }
{ "HA" "H" "sp3" }
{ "HP" "H" "sp3" }
{ "OH" "O" "sp3" }
{ "OS" "O" "sp3" }
{ "O" "O" "sp2" }
{ "O2" "O" "sp2" }
{ "OW" "O" "sp3" }
{ "CT" "C" "sp3" }
{ "CH" "C" "sp3" }
{ "C2" "C" "sp3" }
{ "C3" "C" "sp3" }
{ "C" "C" "sp2" }
{ "C*" "C" "sp2" }
{ "CA" "C" "sp2" }
{ "CB" "C" "sp2" }
{ "CC" "C" "sp2" }
{ "CN" "C" "sp2" }
{ "CM" "C" "sp2" }
{ "CK" "C" "sp2" }
{ "CQ" "C" "sp2" }
{ "CD" "C" "sp2" }
{ "CE" "C" "sp2" }
{ "CF" "C" "sp2" }
{ "CG" "C" "sp2" }
{ "CP" "C" "sp2" }
{ "CI" "C" "sp2" }
{ "CJ" "C" "sp2" }
{ "CW" "C" "sp2" }
{ "CV" "C" "sp2" }
{ "CR" "C" "sp2" }
{ "CA" "C" "sp2" }
{ "CY" "C" "sp2" }
{ "C0" "C" "sp2" }
{ "MG" "Mg" "sp3" }
{ "N" "N" "sp2" }
{ "NA" "N" "sp2" }
{ "N2" "N" "sp2" }
{ "N*" "N" "sp2" }
{ "NP" "N" "sp2" }
{ "NQ" "N" "sp2" }
{ "NB" "N" "sp2" }
{ "NC" "N" "sp2" }
{ "NT" "N" "sp3" }
{ "N3" "N" "sp3" }
{ "S" "S" "sp3" }
{ "SH" "S" "sp3" }
{ "P" "P" "sp3" }
{ "LP" "" "sp3" }
{ "F" "F" "sp3" }
{ "CL" "Cl" "sp3" }
{ "BR" "Br" "sp3" }
{ "I" "I" "sp3" }
{ "FE" "Fe" "sp3" }
{ "EP" "" "sp3" }
# glycam
{ "OG" "O" "sp3" }
{ "OL" "O" "sp3" }
{ "AC" "C" "sp3" }
{ "EC" "C" "sp3" }
}
#
# Load the main parameter set.
#
parm99 = loadamberparams parm99.dat
#
# Load DNA/RNA libraries
#
loadOff all_nucleic94.lib
#
# Load main chain and terminating
# amino acid libraries.
#
loadOff all_amino94.lib
loadOff all_aminoct94.lib
loadOff all_aminont94.lib
loadOff ions94.lib
loadOff solvents.lib
HOH = TP3
WAT = TP3
#
# Define the PDB name map for the amino acids and DNA.
#
addPdbResMap {
{ 0 "ALA" "NALA" } { 1 "ALA" "CALA" }
{ 0 "ARG" "NARG" } { 1 "ARG" "CARG" }
{ 0 "ASN" "NASN" } { 1 "ASN" "CASN" }
{ 0 "ASP" "NASP" } { 1 "ASP" "CASP" }
{ 0 "CYS" "NCYS" } { 1 "CYS" "CCYS" }
{ 0 "CYX" "NCYX" } { 1 "CYX" "CCYX" }
{ 0 "GLN" "NGLN" } { 1 "GLN" "CGLN" }
{ 0 "GLU" "NGLU" } { 1 "GLU" "CGLU" }
{ 0 "GLY" "NGLY" } { 1 "GLY" "CGLY" }
{ 0 "HID" "NHID" } { 1 "HID" "CHID" }
{ 0 "HIE" "NHIE" } { 1 "HIE" "CHIE" }
{ 0 "HIP" "NHIP" } { 1 "HIP" "CHIP" }
{ 0 "ILE" "NILE" } { 1 "ILE" "CILE" }
{ 0 "LEU" "NLEU" } { 1 "LEU" "CLEU" }
{ 0 "LYS" "NLYS" } { 1 "LYS" "CLYS" }
{ 0 "MET" "NMET" } { 1 "MET" "CMET" }
{ 0 "PHE" "NPHE" } { 1 "PHE" "CPHE" }
{ 0 "PRO" "NPRO" } { 1 "PRO" "CPRO" }
{ 0 "SER" "NSER" } { 1 "SER" "CSER" }
{ 0 "THR" "NTHR" } { 1 "THR" "CTHR" }
{ 0 "TRP" "NTRP" } { 1 "TRP" "CTRP" }
{ 0 "TYR" "NTYR" } { 1 "TYR" "CTYR" }
{ 0 "VAL" "NVAL" } { 1 "VAL" "CVAL" }
{ 0 "HIS" "NHIS" } { 1 "HIS" "CHIS" }
{ 0 "GUA" "DG5" } { 1 "GUA" "DG3" } { "GUA" "DG" }
{ 0 "ADE" "DA5" } { 1 "ADE" "DA3" } { "ADE" "DA" }
{ 0 "CYT" "DC5" } { 1 "CYT" "DC3" } { "CYT" "DC" }
{ 0 "THY" "DT5" } { 1 "THY" "DT3" } { "THY" "DT" }
{ 0 "G" "DG5" } { 1 "G" "DG3" } { "G" "DG" } { "GN" "DGN" }
{ 0 "A" "DA5" } { 1 "A" "DA3" } { "A" "DA" } { "AN" "DAN" }
{ 0 "C" "DC5" } { 1 "C" "DC3" } { "C" "DC" } { "CN" "DCN" }
{ 0 "T" "DT5" } { 1 "T" "DT3" } { "T" "DT" } { "TN" "DTN" }
{ 0 "C5" "DC5" }
{ 0 "G5" "DG5" }
{ 0 "A5" "DA5" }
{ 0 "T5" "DT5" }
{ 1 "C3" "DC3" }
{ 1 "G3" "DG3" }
{ 1 "A3" "DA3" }
{ 1 "T3" "DT3" }
}
addPdbAtomMap {
{ "O5*" "O5'" }
{ "C5*" "C5'" }
{ "C4*" "C4'" }
{ "O4*" "O4'" }
{ "C3*" "C3'" }
{ "O3*" "O3'" }
{ "C2*" "C2'" }
{ "C1*" "C1'" }
{ "C5M" "C7" }
{ "H1*" "H1'" }
{ "H2*1" "H2'1" }
{ "H2*2" "H2'2" }
{ "H3*" "H3'" }
{ "H4*" "H4'" }
{ "H5*1" "H5'1" }
{ "H5*2" "H5'2" }
# old ff atom names -> new
{ "O1'" "O4'" }
{ "OA" "O1P" }
{ "OB" "O2P" }
}
#
# assumed that most often proteins use HIE
#
NHIS = NHIE
HIS = HIE
CHIS = CHIE
-----------------------------------------------------------------------
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Received on Fri Jul 23 2004 - 22:53:00 PDT