rweight in brefinement.inp
Diao Jia-Sheng
diao at HIS.SB.FSU.EDU
Thu Dec 4 01:25:17 EST 1997
Hi, All:
I am refining an insulin structure whose refinement is near the end. The
current model includes some protein atoms, a sulfate group and 71 water
molecules.
After refining with positional.inp last round, I'd like to use
brefinement.inp to refine all atomic individual b factors again.
The comments say after $rweight that:
{* Weight for B-factor restraints. If -1, the *}
{* weight will be automatically determined by *}
{* assigning a Gaussian distribution around of *}
{* the B-factors. In subsequent refinement *}
{* rounds it is better to manually set rweight *}
{* e.g, by using the (positive) value that *}
{* appeared in the output file of the first *}
{* refinement round. Adjust rweight by *}
{* monitoring the free R value. *}
What I am doing is as follows:
1. I use vector do command to reset all the atomic b values to 15.00 A^2,
set rweight = -1 and run one round of brefinement.inp (20 steps conjugate
gradient minimization ) with 10-1.7A resolution reflections.
Rfactor and rfree go down from 0.304 and 0.325 to 0.198 and 0.231
respectively.
rmsds of restraints:
before b factor refinement:
XBREF: 479 individual B-factors will be refined
XBSET: There are 418 bond restraints on B-factors
Initial sum (bi-bj)/bsigma^2: 1.43634
XBSET: There are 568 angle restraints on B-factors
Initial sum (bi-bj)/asigma^2: 1.13711
XBRMS: total number of bond B restraints = 418 ( $BN_BOND )
XBRMS: overall rmsd for bond B restraints = 2.516 ( $BRMS_BOND )
XBRMS: number of bond B restraints for group 1 = 202 ( $BN_BOND_1 )
XBRMS: rmsd for bond B restraints for group 1 = 2.148 ( $BRMS_BOND_1 )
XBRMS: number of bond B restraints for group 2 = 166 ( $BN_BOND_2 )
XBRMS: rmsd for bond B restraints for group 2 = 2.965 ( $BRMS_BOND_2 )
XBRMS: total number of angle B restraints = 568 ( $BN_ANGL )
XBRMS: overall rmsd for angle B restraints = 2.505 ( $BRMS_ANGL )
XBRMS: number of angle B restraints for group 1 = 249 ( $BN_ANGL_1 )
XBRMS: rmsd for angle B restraints for group 1 = 2.367 ( $BRMS_ANGL_1 )
XBRMS: number of angle B restraints for group 2 = 165 ( $BN_ANGL_2 )
XBRMS: rmsd for angle B restraints for group 2 = 2.626 ( $BRMS_ANGL_2 )
after b factor refinement:
XBRMS: total number of bond B restraints = 418 ( $BN_BOND )
XBRMS: overall rmsd for bond B restraints = 1.176 ( $BRMS_BOND )
XBRMS: number of bond B restraints for group 1 = 202 ( $BN_BOND_1 )
XBRMS: rmsd for bond B restraints for group 1 = 0.960 ( $BRMS_BOND_1 )
XBRMS: number of bond B restraints for group 2 = 166 ( $BN_BOND_2 )
XBRMS: rmsd for bond B restraints for group 2 = 1.417 ( $BRMS_BOND_2 )
XBRMS: total number of angle B restraints = 568 ( $BN_ANGL )
XBRMS: overall rmsd for angle B restraints = 1.907 ( $BRMS_ANGL )
XBRMS: number of angle B restraints for group 1 = 249 ( $BN_ANGL_1 )
XBRMS: rmsd for angle B restraints for group 1 = 1.655 ( $BRMS_ANGL_1 )
XBRMS: number of angle B restraints for group 2 = 165 ( $BN_ANGL_2 )
XBRMS: rmsd for angle B restraints for group 2 = 2.108 ( $BRMS_ANGL_2 )
2. Change rweight to 0.04777 (that appeared in the output file of the first
refinement round.) as the comment recommends, use first refinement output
coordinates as input and rerun brefineement.inp.
Rfactor and rfree seem to converge from 0.198 and 0.231 to 0.190 and 0.223
respectively.
rmsds of restrains:
before b factor refinement:
XBREF: 479 individual B-factors will be refined
XBSET: There are 418 bond restraints on B-factors
Initial sum (bi-bj)/bsigma^2: 0.66580
XBSET: There are 568 angle restraints on B-factors
Initial sum (bi-bj)/asigma^2: 0.85597
XBRMS: total number of bond B restraints = 418 ( $BN_BOND )
XBRMS: overall rmsd for bond B restraints = 1.176 ( $BRMS_BOND )
XBRMS: number of bond B restraints for group 1 = 202 ( $BN_BOND_1 )
XBRMS: rmsd for bond B restraints for group 1 = 0.960 ( $BRMS_BOND_1 )
XBRMS: number of bond B restraints for group 2 = 166 ( $BN_BOND_2 )
XBRMS: rmsd for bond B restraints for group 2 = 1.418 ( $BRMS_BOND_2 )
XBRMS: total number of angle B restraints = 568 ( $BN_ANGL )
XBRMS: overall rmsd for angle B restraints = 1.907 ( $BRMS_ANGL )
XBRMS: number of angle B restraints for group 1 = 249 ( $BN_ANGL_1 )
XBRMS: rmsd for angle B restraints for group 1 = 1.654 ( $BRMS_ANGL_1 )
XBRMS: number of angle B restraints for group 2 = 165 ( $BN_ANGL_2 )
XBRMS: rmsd for angle B restraints for group 2 = 2.108 ( $BRMS_ANGL_2 )
after b factor refinement:
XBRMS: total number of bond B restraints = 418 ( $BN_BOND )
XBRMS: overall rmsd for bond B restraints = 1.278 ( $BRMS_BOND )
XBRMS: number of bond B restraints for group 1 = 202 ( $BN_BOND_1 )
XBRMS: rmsd for bond B restraints for group 1 = 1.103 ( $BRMS_BOND_1 )
XBRMS: number of bond B restraints for group 2 = 166 ( $BN_BOND_2 )
XBRMS: rmsd for bond B restraints for group 2 = 1.471 ( $BRMS_BOND_2 )
XBRMS: total number of angle B restraints = 568 ( $BN_ANGL )
XBRMS: overall rmsd for angle B restraints = 2.169 ( $BRMS_ANGL )
XBRMS: number of angle B restraints for group 1 = 249 ( $BN_ANGL_1 )
XBRMS: rmsd for angle B restraints for group 1 = 1.959 ( $BRMS_ANGL_1 )
XBRMS: number of angle B restraints for group 2 = 165 ( $BN_ANGL_2 )
XBRMS: rmsd for angle B restraints for group 2 = 2.239 ( $BRMS_ANGL_2 )
3. The comment after $rweight says "Adjust rweight by monitoring the free
R value". I have found reducing the rweight can result in lower rfree(test
set) and rfactor(work set) values. Therefore I reduce the rweight to
0.004777, ten times less than the one used in the second round refinement.
After changing the rweight and using the second refinement output
coordinates
as input coordinates, I rerun brefinement.inp.
Rfactor and rfree go down from 0.190 and 0.223 to 0.180 and 0.214
respectively.
restraints:
before b factor refinement:
XBREF: 479 individual B-factors will be refined
XBSET: There are 418 bond restraints on B-factors
Initial sum (bi-bj)/bsigma^2: 0.73269
XBSET: There are 568 angle restraints on B-factors
Initial sum (bi-bj)/asigma^2: 0.98117
XBRMS: total number of bond B restraints = 418 ( $BN_BOND )
XBRMS: overall rmsd for bond B restraints = 1.278 ( $BRMS_BOND )
XBRMS: number of bond B restraints for group 1 = 202 ( $BN_BOND_1 )
XBRMS: rmsd for bond B restraints for group 1 = 1.103 ( $BRMS_BOND_1 )
XBRMS: number of bond B restraints for group 2 = 166 ( $BN_BOND_2 )
XBRMS: rmsd for bond B restraints for group 2 = 1.471 ( $BRMS_BOND_2 )
XBRMS: total number of angle B restraints = 568 ( $BN_ANGL )
XBRMS: overall rmsd for angle B restraints = 2.169 ( $BRMS_ANGL )
XBRMS: number of angle B restraints for group 1 = 249 ( $BN_ANGL_1 )
XBRMS: rmsd for angle B restraints for group 1 = 1.959 ( $BRMS_ANGL_1 )
XBRMS: number of angle B restraints for group 2 = 165 ( $BN_ANGL_2 )
XBRMS: rmsd for angle B restraints for group 2 = 2.239 ( $BRMS_ANGL_2 )
after b factor refinement:
XBRMS: total number of bond B restraints = 418 ( $BN_BOND )
XBRMS: overall rmsd for bond B restraints = 2.883 ( $BRMS_BOND )
XBRMS: number of bond B restraints for group 1 = 202 ( $BN_BOND_1 )
XBRMS: rmsd for bond B restraints for group 1 = 2.163 ( $BRMS_BOND_1 )
XBRMS: number of bond B restraints for group 2 = 166 ( $BN_BOND_2 )
XBRMS: rmsd for bond B restraints for group 2 = 3.545 ( $BRMS_BOND_2 )
XBRMS: total number of angle B restraints = 568 ( $BN_ANGL )
XBRMS: overall rmsd for angle B restraints = 4.429 ( $BRMS_ANGL )
XBRMS: number of angle B restraints for group 1 = 249 ( $BN_ANGL_1 )
XBRMS: rmsd for angle B restraints for group 1 = 3.348 ( $BRMS_ANGL_1 )
XBRMS: number of angle B restraints for group 2 = 165 ( $BN_ANGL_2 )
XBRMS: rmsd for angle B restraints for group 2 = 5.046 ( $BRMS_ANGL_2 )
4. After the third round refinement, I adjust rwieght lower, 0.000004777,
one ten-thousandth of the second round rweight. Using the third round
refinement output coordinates as input, I rerun brefinement.inp.
Rfactor and rfree go down from 0.180 and 0.214 to 0.177 and 0.212
respectively.
restraints:
before b factor refienment:
XBREF: 479 individual B-factors will be refined
XBSET: There are 418 bond restraints on B-factors
Initial sum (bi-bj)/bsigma^2: 1.61215
XBSET: There are 568 angle restraints on B-factors
Initial sum (bi-bj)/asigma^2: 1.96320
XBRMS: total number of bond B restraints = 418 ( $BN_BOND )
XBRMS: overall rmsd for bond B restraints = 2.883 ( $BRMS_BOND )
XBRMS: number of bond B restraints for group 1 = 202 ( $BN_BOND_1 )
XBRMS: rmsd for bond B restraints for group 1 = 2.163 ( $BRMS_BOND_1 )
XBRMS: number of bond B restraints for group 2 = 166 ( $BN_BOND_2 )
XBRMS: rmsd for bond B restraints for group 2 = 3.544 ( $BRMS_BOND_2 )
XBRMS: total number of angle B restraints = 568 ( $BN_ANGL )
XBRMS: overall rmsd for angle B restraints = 4.429 ( $BRMS_ANGL )
XBRMS: number of angle B restraints for group 1 = 249 ( $BN_ANGL_1 )
XBRMS: rmsd for angle B restraints for group 1 = 3.347 ( $BRMS_ANGL_1 )
XBRMS: number of angle B restraints for group 2 = 165 ( $BN_ANGL_2 )
XBRMS: rmsd for angle B restraints for group 2 = 5.046 ( $BRMS_ANGL_2 )
after b factor refinement:
XBRMS: total number of bond B restraints = 418 ( $BN_BOND )
XBRMS: overall rmsd for bond B restraints = 6.671 ( $BRMS_BOND )
XBRMS: number of bond B restraints for group 1 = 202 ( $BN_BOND_1 )
XBRMS: rmsd for bond B restraints for group 1 = 4.859 ( $BRMS_BOND_1 )
XBRMS: number of bond B restraints for group 2 = 166 ( $BN_BOND_2 )
XBRMS: rmsd for bond B restraints for group 2 = 8.094 ( $BRMS_BOND_2 )
XBRMS: total number of angle B restraints = 568 ( $BN_ANGL )
XBRMS: overall rmsd for angle B restraints = 8.447 ( $BRMS_ANGL )
XBRMS: number of angle B restraints for group 1 = 249 ( $BN_ANGL_1 )
XBRMS: rmsd for angle B restraints for group 1 = 5.847 ( $BRMS_ANGL_1 )
XBRMS: number of angle B restraints for group 2 = 165 ( $BN_ANGL_2 )
XBRMS: rmsd for angle B restraints for group 2 = 9.858 ( $BRMS_ANGL_2 )
my questions are:
1. The comment after rweight says "Adjust rweight by monitoring the free R
value". I have noticed that after I adjust rweight lower, the rmsds for bond
and angle restraints go up to very large which seems to be abnormal in my
feeling. I am wondering if I adjust rweight so low that I have not taken care
of proper restraint rmsd magnitudes which results in the abusement of b factor
refinement for protein atoms. Do I need to monitor the rmsds too in proper
arrange while I monitor rfactors and rfree values?
2. another question is related to the b factor refinement of sulfate group and
water molecules which is what I very much concerned with. It seems to me that
the restraints' rmsds just apply to the b factor refinement for protein atoms
but not for sulfate group or water molecules. I think there are no b factor
restrains? for sulfate group and water molecules so that their b values can
change largely. After several rounds of b factor refinement to get rfree lower
without taking care of rmsd walues ? in log file, many water molecules b values
go beyond 50A^2 !, which is not resonable in a normal structure...
Again, the sulfate group b factor is what I am caring about most. When should
I stop its b factor refinement? I mean in which step..
Thank you very much in advance!
Jiasheng Diao
Institute of Molecular Biophysics,
Florida State University
the following are the output PDB files for the first round and the fourth
round:
first round output pdb file:
REMARK FILENAME="brefinement.pdb"
REMARK r= 0.19756 free_r= 0.231123
REMARK DATE:03-Dec-97 16:27:16 created by user: diao
ATOM 1 C GLY 1 15.260 45.371 31.294 1.00 16.35 AAAA
ATOM 2 O GLY 1 15.870 45.608 32.345 1.00 15.83 AAAA
ATOM 3 N GLY 1 13.643 47.085 32.021 1.00 18.25 AAAA
ATOM 4 CA GLY 1 13.899 45.993 31.051 1.00 16.72 AAAA
ATOM 5 N ILE 2 15.753 44.635 30.295 1.00 15.95 AAAA
ATOM 6 CA ILE 2 17.033 43.941 30.371 1.00 15.34 AAAA
ATOM 7 CB ILE 2 17.328 43.121 29.099 1.00 16.09 AAAA
ATOM 8 CG2 ILE 2 17.686 44.049 27.929 1.00 15.61 AAAA
ATOM 9 CG1 ILE 2 18.437 42.106 29.381 1.00 15.73 AAAA
ATOM 10 CD1 ILE 2 18.589 41.067 28.323 1.00 17.18 AAAA
ATOM 11 C ILE 2 18.231 44.811 30.693 1.00 15.21 AAAA
ATOM 12 O ILE 2 19.117 44.359 31.392 1.00 14.58 AAAA
ATOM 13 N VAL 3 18.272 46.047 30.204 1.00 15.31 AAAA
ATOM 14 CA VAL 3 19.412 46.920 30.486 1.00 16.24 AAAA
ATOM 15 CB VAL 3 19.402 48.173 29.565 1.00 16.68 AAAA
ATOM 16 CG1 VAL 3 20.463 49.158 29.985 1.00 17.25 AAAA
ATOM 17 CG2 VAL 3 19.638 47.731 28.123 1.00 16.81 AAAA
ATOM 18 C VAL 3 19.488 47.293 31.977 1.00 16.31 AAAA
ATOM 19 O VAL 3 20.559 47.258 32.579 1.00 16.24 AAAA
ATOM 20 N GLU 4 18.338 47.591 32.575 1.00 17.09 AAAA
ATOM 21 CA GLU 4 18.267 47.938 33.989 1.00 18.48 AAAA
ATOM 22 CB GLU 4 16.854 48.412 34.351 1.00 20.42 AAAA
ATOM 23 CG GLU 4 16.423 49.758 33.713 1.00 24.07 AAAA
ATOM 24 CD GLU 4 16.270 49.733 32.175 1.00 25.77 AAAA
ATOM 25 OE1 GLU 4 15.698 48.766 31.615 1.00 26.40 AAAA
ATOM 26 OE2 GLU 4 16.710 50.711 31.522 1.00 28.85 AAAA
ATOM 27 C GLU 4 18.665 46.730 34.859 1.00 18.18 AAAA
ATOM 28 O GLU 4 19.387 46.889 35.843 1.00 18.85 AAAA
ATOM 29 N GLN 5 18.228 45.529 34.479 1.00 16.62 AAAA
ATOM 30 CA GLN 5 18.545 44.304 35.224 1.00 15.69 AAAA
ATOM 31 CB GLN 5 17.470 43.243 34.977 1.00 15.76 AAAA
ATOM 32 CG GLN 5 16.032 43.665 35.284 1.00 17.42 AAAA
ATOM 33 CD GLN 5 15.858 44.324 36.656 1.00 18.41 AAAA
ATOM 34 OE1 GLN 5 16.488 43.939 37.640 1.00 17.82 AAAA
ATOM 35 NE2 GLN 5 14.979 45.324 36.716 1.00 20.77 AAAA
ATOM 36 C GLN 5 19.932 43.647 35.004 1.00 15.12 AAAA
ATOM 37 O GLN 5 20.456 42.991 35.904 1.00 14.77 AAAA
ATOM 38 N CYS 6 20.541 43.844 33.840 1.00 14.01 AAAA
ATOM 39 CA CYS 6 21.814 43.198 33.512 1.00 13.14 AAAA
ATOM 40 C CYS 6 23.021 44.079 33.213 1.00 13.30 AAAA
ATOM 41 O CYS 6 24.155 43.615 33.319 1.00 12.14 AAAA
ATOM 42 CB CYS 6 21.584 42.209 32.368 1.00 13.22 AAAA
ATOM 43 SG CYS 6 20.741 40.698 32.917 1.00 13.03 AAAA
ATOM 44 N CYS 7 22.769 45.328 32.828 1.00 13.17 AAAA
ATOM 45 CA CYS 7 23.826 46.295 32.524 1.00 14.19 AAAA
ATOM 46 C CYS 7 24.056 47.258 33.693 1.00 14.65 AAAA
ATOM 47 O CYS 7 25.157 47.320 34.229 1.00 13.99 AAAA
ATOM 48 CB CYS 7 23.503 47.066 31.237 1.00 14.28 AAAA
ATOM 49 SG CYS 7 24.658 48.415 30.861 1.00 14.45 AAAA
ATOM 50 N THR 8 23.016 47.993 34.092 1.00 16.58 AAAA
ATOM 51 CA THR 8 23.145 48.936 35.207 1.00 18.24 AAAA
ATOM 52 CB THR 8 22.072 50.076 35.184 1.00 19.14 AAAA
ATOM 53 OG1 THR 8 20.799 49.581 35.589 1.00 23.46 AAAA
ATOM 54 CG2 THR 8 21.937 50.646 33.795 1.00 19.25 AAAA
ATOM 55 C THR 8 23.255 48.220 36.560 1.00 17.47 AAAA
ATOM 56 O THR 8 23.833 48.751 37.495 1.00 18.89 AAAA
ATOM 57 N SER 9 22.719 47.009 36.656 1.00 16.35 AAAA
ATOM 58 CA SER 9 22.872 46.203 37.863 1.00 15.49 AAAA
ATOM 59 CB SER 9 21.575 46.112 38.657 1.00 15.32 AAAA
ATOM 60 OG SER 9 20.566 45.485 37.908 1.00 19.85 AAAA
ATOM 61 C SER 9 23.440 44.822 37.433 1.00 14.84 AAAA
ATOM 62 O SER 9 23.587 44.576 36.237 1.00 14.25 AAAA
ATOM 63 N ILE 10 23.808 43.958 38.381 1.00 14.02 AAAA
ATOM 64 CA ILE 10 24.410 42.664 38.051 1.00 13.65 AAAA
ATOM 65 CB ILE 10 25.095 42.032 39.279 1.00 13.51 AAAA
ATOM 66 CG2 ILE 10 25.733 40.697 38.920 1.00 12.86 AAAA
ATOM 67 CG1 ILE 10 26.167 42.985 39.799 1.00 13.71 AAAA
ATOM 68 CD1 ILE 10 26.781 42.560 41.113 1.00 14.56 AAAA
ATOM 69 C ILE 10 23.427 41.687 37.435 1.00 13.72 AAAA
ATOM 70 O ILE 10 22.346 41.471 37.954 1.00 13.91 AAAA
ATOM 71 N CYS 11 23.816 41.090 36.320 1.00 12.95 AAAA
ATOM 72 CA CYS 11 22.958 40.139 35.631 1.00 13.03 AAAA
ATOM 73 C CYS 11 22.895 38.760 36.348 1.00 12.24 AAAA
ATOM 74 O CYS 11 23.623 38.514 37.294 1.00 11.71 AAAA
ATOM 75 CB CYS 11 23.456 40.004 34.180 1.00 13.05 AAAA
ATOM 76 SG CYS 11 22.263 39.366 32.956 1.00 14.89 AAAA
ATOM 77 N SER 12 21.970 37.908 35.920 1.00 11.53 AAAA
ATOM 78 CA SER 12 21.820 36.570 36.468 1.00 11.20 AAAA
ATOM 79 CB SER 12 20.903 36.558 37.701 1.00 11.59 AAAA
ATOM 80 OG SER 12 19.560 36.877 37.391 1.00 13.61 AAAA
ATOM 81 C SER 12 21.233 35.697 35.375 1.00 10.45 AAAA
ATOM 82 O SER 12 20.578 36.195 34.461 1.00 10.06 AAAA
ATOM 83 N LEU 13 21.473 34.394 35.470 1.00 10.03 AAAA
ATOM 84 CA LEU 13 20.930 33.421 34.513 1.00 10.16 AAAA
ATOM 85 CB LEU 13 21.483 32.022 34.807 1.00 9.87 AAAA
ATOM 86 CG LEU 13 20.987 30.868 33.934 1.00 10.03 AAAA
ATOM 87 CD1 LEU 13 21.387 31.076 32.505 1.00 8.84 AAAA
ATOM 88 CD2 LEU 13 21.519 29.556 34.441 1.00 8.80 AAAA
ATOM 89 C LEU 13 19.387 33.416 34.568 1.00 10.38 AAAA
ATOM 90 O LEU 13 18.728 33.321 33.534 1.00 9.80 AAAA
ATOM 91 N TYR 14 18.823 33.567 35.766 1.00 11.06 AAAA
ATOM 92 CA TYR 14 17.381 33.584 35.945 1.00 11.55 AAAA
ATOM 93 CB TYR 14 17.020 33.836 37.418 1.00 11.92 AAAA
ATOM 94 CG TYR 14 15.539 33.815 37.693 1.00 12.37 AAAA
ATOM 95 CD1 TYR 14 14.933 32.700 38.285 1.00 12.47 AAAA
ATOM 96 CE1 TYR 14 13.547 32.661 38.476 1.00 13.00 AAAA
ATOM 97 CD2 TYR 14 14.727 34.888 37.306 1.00 13.05 AAAA
ATOM 98 CE2 TYR 14 13.359 34.856 37.489 1.00 13.32 AAAA
ATOM 99 CZ TYR 14 12.771 33.753 38.071 1.00 12.85 AAAA
ATOM 100 OH TYR 14 11.415 33.773 38.283 1.00 15.17 AAAA
ATOM 101 C TYR 14 16.773 34.673 35.074 1.00 11.61 AAAA
ATOM 102 O TYR 14 15.810 34.421 34.358 1.00 12.06 AAAA
ATOM 103 N GLN 15 17.334 35.880 35.155 1.00 10.55 AAAA
ATOM 104 CA GLN 15 16.851 37.016 34.377 1.00 11.77 AAAA
ATOM 105 CB GLN 15 17.407 38.320 34.934 1.00 13.51 AAAA
ATOM 106 CG GLN 15 16.773 38.764 36.253 1.00 15.99 AAAA
ATOM 107 CD GLN 15 15.300 39.098 36.115 1.00 17.53 AAAA
ATOM 108 OE1 GLN 15 14.486 38.750 36.971 1.00 18.72 AAAA
ATOM 109 NE2 GLN 15 14.949 39.783 35.027 1.00 18.01 AAAA
ATOM 110 C GLN 15 17.116 36.913 32.864 1.00 11.16 AAAA
ATOM 111 O GLN 15 16.248 37.260 32.067 1.00 10.77 AAAA
ATOM 112 N LEU 16 18.296 36.435 32.469 1.00 10.43 AAAA
ATOM 113 CA LEU 16 18.610 36.268 31.055 1.00 11.37 AAAA
ATOM 114 CB LEU 16 20.014 35.678 30.848 1.00 11.51 AAAA
ATOM 115 CG LEU 16 21.202 36.619 30.909 1.00 12.04 AAAA
ATOM 116 CD1 LEU 16 22.470 35.822 30.881 1.00 11.81 AAAA
ATOM 117 CD2 LEU 16 21.151 37.624 29.768 1.00 11.18 AAAA
ATOM 118 C LEU 16 17.603 35.368 30.342 1.00 11.07 AAAA
ATOM 119 O LEU 16 17.152 35.698 29.265 1.00 11.60 AAAA
ATOM 120 N GLU 17 17.254 34.230 30.941 1.00 10.93 AAAA
ATOM 121 CA GLU 17 16.315 33.302 30.335 1.00 11.16 AAAA
ATOM 122 CB GLU 17 16.296 31.968 31.063 1.00 11.17 AAAA
ATOM 123 CG GLU 17 17.531 31.131 30.779 1.00 12.41 AAAA
ATOM 124 CD GLU 17 17.366 29.679 31.171 1.00 13.45 AAAA
ATOM 125 OE1 GLU 17 16.687 29.398 32.172 1.00 13.77 AAAA
ATOM 126 OE2 GLU 17 17.905 28.811 30.469 1.00 13.38 AAAA
ATOM 127 C GLU 17 14.909 33.854 30.143 1.00 11.59 AAAA
ATOM 128 O GLU 17 14.143 33.315 29.350 1.00 11.96 AAAA
ATOM 129 N ASN 18 14.598 34.963 30.815 1.00 12.00 AAAA
ATOM 130 CA ASN 18 13.302 35.623 30.658 1.00 13.39 AAAA
ATOM 131 CB ASN 18 13.114 36.775 31.657 1.00 13.66 AAAA
ATOM 132 CG ASN 18 12.686 36.309 33.033 1.00 15.14 AAAA
ATOM 133 OD1 ASN 18 12.180 35.205 33.197 1.00 15.53 AAAA
ATOM 134 ND2 ASN 18 12.877 37.159 34.026 1.00 15.60 AAAA
ATOM 135 C ASN 18 13.237 36.209 29.260 1.00 13.98 AAAA
ATOM 136 O ASN 18 12.164 36.566 28.795 1.00 15.10 AAAA
ATOM 137 N TYR 19 14.397 36.354 28.619 1.00 13.85 AAAA
ATOM 138 CA TYR 19 14.478 36.913 27.278 1.00 14.81 AAAA
ATOM 139 CB TYR 19 15.465 38.065 27.235 1.00 15.45 AAAA
ATOM 140 CG TYR 19 15.042 39.161 28.160 1.00 15.87 AAAA
ATOM 141 CD1 TYR 19 15.481 39.180 29.474 1.00 15.80 AAAA
ATOM 142 CE1 TYR 19 15.012 40.113 30.361 1.00 16.31 AAAA
ATOM 143 CD2 TYR 19 14.119 40.125 27.757 1.00 16.54 AAAA
ATOM 144 CE2 TYR 19 13.640 41.070 28.649 1.00 17.14 AAAA
ATOM 145 CZ TYR 19 14.094 41.051 29.946 1.00 17.34 AAAA
ATOM 146 OH TYR 19 13.611 41.956 30.853 1.00 20.48 AAAA
ATOM 147 C TYR 19 14.699 35.960 26.133 1.00 14.69 AAAA
ATOM 148 O TYR 19 14.898 36.391 25.017 1.00 14.51 AAAA
ATOM 149 N CYS 20 14.692 34.662 26.408 1.00 15.08 AAAA
ATOM 150 CA CYS 20 14.812 33.655 25.355 1.00 15.98 AAAA
ATOM 151 C CYS 20 13.399 33.454 24.838 1.00 18.22 AAAA
ATOM 152 O CYS 20 12.445 33.780 25.535 1.00 18.83 AAAA
ATOM 153 CB CYS 20 15.303 32.311 25.912 1.00 14.40 AAAA
ATOM 154 SG CYS 20 16.910 32.314 26.754 1.00 13.45 AAAA
ATOM 155 N ASN 21 13.254 32.937 23.622 1.00 20.24 AAAA
ATOM 156 CA ASN 21 11.918 32.663 23.072 1.00 22.45 AAAA
ATOM 157 CB ASN 21 11.926 32.642 21.548 1.00 23.34 AAAA
ATOM 158 CG ASN 21 12.204 33.998 20.953 1.00 24.47 AAAA
ATOM 159 OD1 ASN 21 13.043 34.131 20.072 1.00 26.04 AAAA
ATOM 160 ND2 ASN 21 11.506 35.017 21.432 1.00 26.12 AAAA
ATOM 161 C ASN 21 11.357 31.340 23.593 1.00 22.65 AAAA
ATOM 162 O ASN 21 12.137 30.434 23.916 1.00 22.47 AAAA
ATOM 163 OT ASN 21 10.125 31.246 23.717 1.00 26.22 AAAA
ATOM 164 CB PHE 1 30.217 33.569 32.076 1.00 18.72 BBBB
ATOM 165 CG PHE 1 29.306 32.991 31.006 1.00 19.20 BBBB
ATOM 166 CD1 PHE 1 29.069 33.661 29.810 1.00 18.97 BBBB
ATOM 167 CD2 PHE 1 28.674 31.767 31.218 1.00 19.43 BBBB
ATOM 168 CE1 PHE 1 28.217 33.120 28.858 1.00 19.66 BBBB
ATOM 169 CE2 PHE 1 27.825 31.224 30.270 1.00 19.49 BBBB
ATOM 170 CZ PHE 1 27.595 31.903 29.088 1.00 19.96 BBBB
ATOM 171 C PHE 1 28.901 35.743 32.246 1.00 18.37 BBBB
ATOM 172 O PHE 1 28.620 36.750 31.609 1.00 19.68 BBBB
ATOM 173 N PHE 1 31.167 35.545 33.207 1.00 19.23 BBBB
ATOM 174 CA PHE 1 30.285 35.105 32.103 1.00 18.65 BBBB
ATOM 175 N VAL 2 28.060 35.176 33.100 1.00 16.29 BBBB
ATOM 176 CA VAL 2 26.696 35.664 33.306 1.00 15.36 BBBB
ATOM 177 CB VAL 2 25.726 34.447 33.383 1.00 15.34 BBBB
ATOM 178 CG1 VAL 2 24.438 34.824 34.046 1.00 17.52 BBBB
ATOM 179 CG2 VAL 2 25.443 33.918 31.996 1.00 15.19 BBBB
ATOM 180 C VAL 2 26.475 36.583 34.532 1.00 14.57 BBBB
ATOM 181 O VAL 2 25.674 37.512 34.487 1.00 13.96 BBBB
ATOM 182 N ASN 3 27.238 36.358 35.593 1.00 13.53 BBBB
ATOM 183 CA ASN 3 27.077 37.103 36.832 1.00 13.63 BBBB
ATOM 184 CB ASN 3 27.239 36.125 37.990 1.00 13.36 BBBB
ATOM 185 CG ASN 3 26.283 34.965 37.878 1.00 12.91 BBBB
ATOM 186 OD1 ASN 3 25.088 35.133 38.075 1.00 11.72 BBBB
ATOM 187 ND2 ASN 3 26.795 33.793 37.508 1.00 12.47 BBBB
ATOM 188 C ASN 3 27.964 38.319 36.991 1.00 13.64 BBBB
ATOM 189 O ASN 3 28.771 38.402 37.894 1.00 13.86 BBBB
ATOM 190 N GLN 4 27.714 39.310 36.148 1.00 14.24 BBBB
ATOM 191 CA GLN 4 28.492 40.547 36.109 1.00 14.74 BBBB
ATOM 192 CB GLN 4 29.794 40.293 35.325 1.00 16.75 BBBB
ATOM 193 CG GLN 4 29.572 39.800 33.889 1.00 20.08 BBBB
ATOM 194 CD GLN 4 30.826 39.209 33.232 1.00 22.54 BBBB
ATOM 195 OE1 GLN 4 31.000 38.005 33.201 1.00 24.50 BBBB
ATOM 196 NE2 GLN 4 31.674 40.062 32.684 1.00 23.30 BBBB
ATOM 197 C GLN 4 27.643 41.584 35.375 1.00 13.92 BBBB
ATOM 198 O GLN 4 26.505 41.301 35.014 1.00 12.86 BBBB
ATOM 199 N HIS 5 28.172 42.795 35.206 1.00 13.52 BBBB
ATOM 200 CA HIS 5 27.458 43.838 34.457 1.00 13.14 BBBB
ATOM 201 CB HIS 5 28.024 45.227 34.755 1.00 13.65 BBBB
ATOM 202 CG HIS 5 27.814 45.678 36.160 1.00 14.78 BBBB
ATOM 203 CD2 HIS 5 28.593 45.558 37.261 1.00 15.24 BBBB
ATOM 204 ND1 HIS 5 26.674 46.331 36.570 1.00 16.32 BBBB
ATOM 205 CE1 HIS 5 26.755 46.594 37.857 1.00 16.59 BBBB
ATOM 206 NE2 HIS 5 27.910 46.135 38.305 1.00 16.22 BBBB
ATOM 207 C HIS 5 27.704 43.515 32.989 1.00 12.48 BBBB
ATOM 208 O HIS 5 28.847 43.381 32.579 1.00 12.99 BBBB
ATOM 209 N LEU 6 26.628 43.351 32.230 1.00 12.03 BBBB
ATOM 210 CA LEU 6 26.686 43.017 30.807 1.00 11.69 BBBB
ATOM 211 CB LEU 6 26.057 41.634 30.559 1.00 11.33 BBBB
ATOM 212 CG LEU 6 26.774 40.398 31.141 1.00 11.60 BBBB
ATOM 213 CD1 LEU 6 25.891 39.149 30.987 1.00 11.14 BBBB
ATOM 214 CD2 LEU 6 28.120 40.204 30.459 1.00 11.13 BBBB
ATOM 215 C LEU 6 25.964 44.090 30.006 1.00 11.44 BBBB
ATOM 216 O LEU 6 24.755 44.235 30.095 1.00 10.76 BBBB
ATOM 217 N CYS 7 26.721 44.836 29.207 1.00 11.61 BBBB
ATOM 218 CA CYS 7 26.162 45.923 28.415 1.00 12.30 BBBB
ATOM 219 C CYS 7 26.502 45.799 26.937 1.00 11.76 BBBB
ATOM 220 O CYS 7 27.537 45.245 26.581 1.00 11.13 BBBB
ATOM 221 CB CYS 7 26.690 47.264 28.945 1.00 13.18 BBBB
ATOM 222 SG CYS 7 26.452 47.543 30.734 1.00 14.12 BBBB
ATOM 223 N GLY 8 25.611 46.302 26.093 1.00 11.46 BBBB
ATOM 224 CA GLY 8 25.850 46.287 24.660 1.00 11.94 BBBB
ATOM 225 C GLY 8 26.136 44.930 24.057 1.00 11.02 BBBB
ATOM 226 O GLY 8 25.432 43.969 24.319 1.00 10.03 BBBB
ATOM 227 N SER 9 27.188 44.852 23.248 1.00 10.36 BBBB
ATOM 228 CA SER 9 27.546 43.594 22.609 1.00 9.95 BBBB
ATOM 229 CB SER 9 28.753 43.765 21.662 1.00 9.55 BBBB
ATOM 230 OG SER 9 29.937 44.064 22.365 1.00 9.52 BBBB
ATOM 231 C SER 9 27.815 42.477 23.614 1.00 8.90 BBBB
ATOM 232 O SER 9 27.566 41.326 23.316 1.00 7.78 BBBB
ATOM 233 N HIS 10 28.303 42.829 24.798 1.00 8.51 BBBB
ATOM 234 CA HIS 10 28.599 41.839 25.829 1.00 9.01 BBBB
ATOM 235 CB HIS 10 29.335 42.484 27.012 1.00 9.50 BBBB
ATOM 236 CG HIS 10 30.646 43.136 26.647 1.00 10.51 BBBB
ATOM 237 CD2 HIS 10 31.171 43.483 25.452 1.00 9.60 BBBB
ATOM 238 ND1 HIS 10 31.586 43.487 27.593 1.00 11.42 BBBB
ATOM 239 CE1 HIS 10 32.633 44.020 26.994 1.00 10.47 BBBB
ATOM 240 NE2 HIS 10 32.411 44.031 25.695 1.00 10.06 BBBB
ATOM 241 C HIS 10 27.277 41.207 26.285 1.00 9.60 BBBB
ATOM 242 O HIS 10 27.212 40.009 26.515 1.00 10.03 BBBB
ATOM 243 N LEU 11 26.221 42.010 26.362 1.00 9.25 BBBB
ATOM 244 CA LEU 11 24.910 41.510 26.756 1.00 9.60 BBBB
ATOM 245 CB LEU 11 23.981 42.675 27.112 1.00 9.83 BBBB
ATOM 246 CG LEU 11 22.562 42.341 27.577 1.00 10.40 BBBB
ATOM 247 CD1 LEU 11 22.583 41.301 28.700 1.00 9.61 BBBB
ATOM 248 CD2 LEU 11 21.862 43.613 28.015 1.00 10.77 BBBB
ATOM 249 C LEU 11 24.299 40.625 25.671 1.00 9.46 BBBB
ATOM 250 O LEU 11 23.831 39.536 25.966 1.00 8.78 BBBB
ATOM 251 N VAL 12 24.367 41.048 24.411 1.00 9.65 BBBB
ATOM 252 CA VAL 12 23.802 40.237 23.341 1.00 10.10 BBBB
ATOM 253 CB VAL 12 23.630 41.005 21.982 1.00 11.56 BBBB
ATOM 254 CG1 VAL 12 22.972 42.350 22.199 1.00 13.58 BBBB
ATOM 255 CG2 VAL 12 24.885 41.157 21.280 1.00 13.09 BBBB
ATOM 256 C VAL 12 24.526 38.903 23.173 1.00 9.80 BBBB
ATOM 257 O VAL 12 23.898 37.901 22.873 1.00 9.30 BBBB
ATOM 258 N GLU 13 25.836 38.877 23.407 1.00 9.99 BBBB
ATOM 259 CA GLU 13 26.576 37.631 23.292 1.00 10.66 BBBB
ATOM 260 CB GLU 13 28.075 37.867 23.325 1.00 13.26 BBBB
ATOM 261 CG GLU 13 28.610 38.413 22.032 1.00 16.99 BBBB
ATOM 262 CD GLU 13 30.134 38.359 21.925 1.00 18.80 BBBB
ATOM 263 OE1 GLU 13 30.603 38.581 20.801 1.00 21.53 BBBB
ATOM 264 OE2 GLU 13 30.858 38.088 22.919 1.00 18.85 BBBB
ATOM 265 C GLU 13 26.158 36.653 24.396 1.00 9.56 BBBB
ATOM 266 O GLU 13 26.081 35.446 24.168 1.00 8.03 BBBB
ATOM 267 N ALA 14 25.908 37.173 25.589 1.00 9.04 BBBB
ATOM 268 CA ALA 14 25.472 36.324 26.706 1.00 9.52 BBBB
ATOM 269 CB ALA 14 25.398 37.130 27.987 1.00 10.02 BBBB
ATOM 270 C ALA 14 24.113 35.708 26.373 1.00 9.06 BBBB
ATOM 271 O ALA 14 23.916 34.525 26.567 1.00 8.64 BBBB
ATOM 272 N LEU 15 23.203 36.509 25.819 1.00 8.72 BBBB
ATOM 273 CA LEU 15 21.884 36.041 25.418 1.00 9.22 BBBB
ATOM 274 CB LEU 15 21.040 37.183 24.866 1.00 9.19 BBBB
ATOM 275 CG LEU 15 20.397 38.070 25.918 1.00 8.93 BBBB
ATOM 276 CD1 LEU 15 19.850 39.314 25.284 1.00 8.70 BBBB
ATOM 277 CD2 LEU 15 19.290 37.298 26.613 1.00 9.48 BBBB
ATOM 278 C LEU 15 22.029 34.967 24.358 1.00 9.65 BBBB
ATOM 279 O LEU 15 21.373 33.929 24.425 1.00 9.45 BBBB
ATOM 280 N TYR 16 22.900 35.215 23.389 1.00 9.48 BBBB
ATOM 281 CA TYR 16 23.156 34.254 22.317 1.00 10.04 BBBB
ATOM 282 CB TYR 16 24.184 34.833 21.352 1.00 9.77 BBBB
ATOM 283 CG TYR 16 24.705 33.826 20.368 1.00 9.33 BBBB
ATOM 284 CD1 TYR 16 23.888 33.324 19.354 1.00 9.60 BBBB
ATOM 285 CE1 TYR 16 24.365 32.375 18.456 1.00 10.53 BBBB
ATOM 286 CD2 TYR 16 26.014 33.349 20.465 1.00 8.84 BBBB
ATOM 287 CE2 TYR 16 26.499 32.402 19.580 1.00 9.75 BBBB
ATOM 288 CZ TYR 16 25.672 31.917 18.573 1.00 10.06 BBBB
ATOM 289 OH TYR 16 26.171 31.024 17.664 1.00 11.70 BBBB
ATOM 290 C TYR 16 23.597 32.871 22.834 1.00 9.46 BBBB
ATOM 291 O TYR 16 23.052 31.853 22.438 1.00 9.55 BBBB
ATOM 292 N LEU 17 24.562 32.856 23.743 1.00 9.37 BBBB
ATOM 293 CA LEU 17 25.081 31.617 24.328 1.00 10.20 BBBB
ATOM 294 CB LEU 17 26.345 31.910 25.116 1.00 10.44 BBBB
ATOM 295 CG LEU 17 27.550 32.198 24.232 1.00 10.43 BBBB
ATOM 296 CD1 LEU 17 28.686 32.748 25.058 1.00 12.39 BBBB
ATOM 297 CD2 LEU 17 27.945 30.940 23.508 1.00 11.08 BBBB
ATOM 298 C LEU 17 24.105 30.889 25.227 1.00 10.67 BBBB
ATOM 299 O LEU 17 24.005 29.671 25.173 1.00 11.88 BBBB
ATOM 300 N VAL 18 23.388 31.644 26.043 1.00 10.99 BBBB
ATOM 301 CA VAL 18 22.434 31.073 26.985 1.00 11.75 BBBB
ATOM 302 CB VAL 18 22.061 32.079 28.112 1.00 11.73 BBBB
ATOM 303 CG1 VAL 18 20.918 31.554 28.943 1.00 11.60 BBBB
ATOM 304 CG2 VAL 18 23.259 32.338 29.014 1.00 11.14 BBBB
ATOM 305 C VAL 18 21.178 30.541 26.304 1.00 11.88 BBBB
ATOM 306 O VAL 18 20.782 29.405 26.530 1.00 11.73 BBBB
ATOM 307 N CYS 19 20.601 31.327 25.410 1.00 11.53 BBBB
ATOM 308 CA CYS 19 19.376 30.921 24.748 1.00 12.38 BBBB
ATOM 309 C CYS 19 19.522 29.860 23.667 1.00 13.64 BBBB
ATOM 310 O CYS 19 18.591 29.121 23.395 1.00 14.01 BBBB
ATOM 311 CB CYS 19 18.611 32.141 24.237 1.00 11.68 BBBB
ATOM 312 SG CYS 19 18.128 33.344 25.522 1.00 12.40 BBBB
ATOM 313 N GLY 20 20.689 29.771 23.064 1.00 14.87 BBBB
ATOM 314 CA GLY 20 20.897 28.750 22.052 1.00 17.25 BBBB
ATOM 315 C GLY 20 19.913 28.750 20.906 1.00 18.54 BBBB
ATOM 316 O GLY 20 19.515 29.805 20.433 1.00 17.19 BBBB
ATOM 317 N GLU 21 19.488 27.556 20.503 1.00 20.29 BBBB
ATOM 318 CA GLU 21 18.564 27.377 19.393 1.00 22.33 BBBB
ATOM 319 CB GLU 21 18.488 25.897 19.000 1.00 25.38 BBBB
ATOM 320 CG GLU 21 19.827 25.250 18.619 1.00 31.19 BBBB
ATOM 321 CD GLU 21 20.686 26.078 17.633 1.00 35.19 BBBB
ATOM 322 OE1 GLU 21 21.938 26.066 17.791 1.00 37.69 BBBB
ATOM 323 OE2 GLU 21 20.137 26.729 16.697 1.00 37.14 BBBB
ATOM 324 C GLU 21 17.159 27.945 19.596 1.00 21.63 BBBB
ATOM 325 O GLU 21 16.363 27.974 18.664 1.00 22.54 BBBB
ATOM 326 N ARG 22 16.851 28.385 20.810 1.00 20.75 BBBB
ATOM 327 CA ARG 22 15.554 28.979 21.112 1.00 20.00 BBBB
ATOM 328 CB ARG 22 15.328 29.037 22.618 1.00 20.83 BBBB
ATOM 329 CG ARG 22 14.950 27.739 23.278 1.00 22.85 BBBB
ATOM 330 CD ARG 22 14.782 27.957 24.772 1.00 24.61 BBBB
ATOM 331 NE ARG 22 16.071 27.944 25.458 1.00 26.49 BBBB
ATOM 332 CZ ARG 22 16.256 28.321 26.718 1.00 27.70 BBBB
ATOM 333 NH1 ARG 22 15.226 28.756 27.436 1.00 27.45 BBBB
ATOM 334 NH2 ARG 22 17.470 28.232 27.270 1.00 28.59 BBBB
ATOM 335 C ARG 22 15.467 30.412 20.590 1.00 18.73 BBBB
ATOM 336 O ARG 22 14.383 30.912 20.335 1.00 19.45 BBBB
ATOM 337 N GLY 23 16.609 31.088 20.496 1.00 16.99 BBBB
ATOM 338 CA GLY 23 16.620 32.467 20.063 1.00 14.81 BBBB
ATOM 339 C GLY 23 16.316 33.406 21.227 1.00 14.58 BBBB
ATOM 340 O GLY 23 16.071 32.959 22.356 1.00 13.54 BBBB
ATOM 341 N PHE 24 16.307 34.708 20.961 1.00 13.36 BBBB
ATOM 342 CA PHE 24 16.042 35.699 21.995 1.00 13.12 BBBB
ATOM 343 CB PHE 24 17.308 35.918 22.857 1.00 12.40 BBBB
ATOM 344 CG PHE 24 18.495 36.492 22.092 1.00 11.28 BBBB
ATOM 345 CD1 PHE 24 19.420 35.660 21.488 1.00 10.57 BBBB
ATOM 346 CD2 PHE 24 18.658 37.860 21.959 1.00 11.36 BBBB
ATOM 347 CE1 PHE 24 20.487 36.181 20.764 1.00 9.53 BBBB
ATOM 348 CE2 PHE 24 19.724 38.386 21.236 1.00 10.54 BBBB
ATOM 349 CZ PHE 24 20.632 37.538 20.638 1.00 10.13 BBBB
ATOM 350 C PHE 24 15.598 37.025 21.406 1.00 13.88 BBBB
ATOM 351 O PHE 24 15.616 37.214 20.192 1.00 13.70 BBBB
ATOM 352 N PHE 25 15.169 37.925 22.271 1.00 13.97 BBBB
ATOM 353 CA PHE 25 14.800 39.255 21.831 1.00 15.30 BBBB
ATOM 354 CB PHE 25 13.263 39.473 21.782 1.00 16.89 BBBB
ATOM 355 CG PHE 25 12.563 39.311 23.087 1.00 18.27 BBBB
ATOM 356 CD1 PHE 25 12.170 38.050 23.528 1.00 19.54 BBBB
ATOM 357 CD2 PHE 25 12.284 40.423 23.879 1.00 19.61 BBBB
ATOM 358 CE1 PHE 25 11.502 37.899 24.739 1.00 20.10 BBBB
ATOM 359 CE2 PHE 25 11.617 40.289 25.090 1.00 19.70 BBBB
ATOM 360 CZ PHE 25 11.229 39.023 25.519 1.00 20.24 BBBB
ATOM 361 C PHE 25 15.551 40.257 22.703 1.00 15.20 BBBB
ATOM 362 O PHE 25 15.779 40.033 23.889 1.00 14.66 BBBB
ATOM 363 N TYR 26 16.039 41.306 22.068 1.00 15.15 BBBB
ATOM 364 CA TYR 26 16.809 42.337 22.732 1.00 16.27 BBBB
ATOM 365 CB TYR 26 18.244 42.336 22.189 1.00 15.26 BBBB
ATOM 366 CG TYR 26 19.114 43.437 22.738 1.00 16.47 BBBB
ATOM 367 CD1 TYR 26 19.543 44.493 21.926 1.00 16.36 BBBB
ATOM 368 CE1 TYR 26 20.335 45.515 22.434 1.00 16.20 BBBB
ATOM 369 CD2 TYR 26 19.509 43.439 24.072 1.00 16.73 BBBB
ATOM 370 CE2 TYR 26 20.307 44.461 24.586 1.00 17.33 BBBB
ATOM 371 CZ TYR 26 20.712 45.493 23.764 1.00 16.71 BBBB
ATOM 372 OH TYR 26 21.479 46.509 24.280 1.00 17.37 BBBB
ATOM 373 C TYR 26 16.142 43.683 22.534 1.00 17.26 BBBB
ATOM 374 O TYR 26 16.101 44.194 21.429 1.00 16.54 BBBB
ATOM 375 N THR 27 15.629 44.253 23.615 1.00 19.18 BBBB
ATOM 376 CA THR 27 14.927 45.538 23.580 1.00 21.89 BBBB
ATOM 377 CB THR 27 13.390 45.354 23.854 1.00 22.81 BBBB
ATOM 378 OG1 THR 27 12.834 44.398 22.941 1.00 24.12 BBBB
ATOM 379 CG2 THR 27 12.657 46.677 23.679 1.00 23.35 BBBB
ATOM 380 C THR 27 15.482 46.538 24.615 1.00 23.20 BBBB
ATOM 381 O THR 27 15.071 46.524 25.773 1.00 23.60 BBBB
ATOM 382 N PRO 28 16.400 47.426 24.205 1.00 24.79 BBBB
ATOM 383 CD PRO 28 16.988 47.538 22.862 1.00 24.46 BBBB
ATOM 384 CA PRO 28 16.993 48.417 25.107 1.00 26.96 BBBB
ATOM 385 CB PRO 28 18.058 49.098 24.235 1.00 26.38 BBBB
ATOM 386 CG PRO 28 18.291 48.178 23.137 1.00 24.82 BBBB
ATOM 387 C PRO 28 16.004 49.457 25.647 1.00 29.49 BBBB
ATOM 388 O PRO 28 15.914 49.661 26.839 1.00 30.30 BBBB
ATOM 389 N LYS 29 15.287 50.145 24.768 1.00 32.65 BBBB
ATOM 390 CA LYS 29 14.325 51.157 25.207 1.00 35.16 BBBB
ATOM 391 CB LYS 29 14.262 52.323 24.199 1.00 35.52 BBBB
ATOM 392 CG LYS 29 14.987 53.599 24.671 1.00 38.25 BBBB
ATOM 393 CD LYS 29 16.497 53.414 24.812 1.00 39.68 BBBB
ATOM 394 CE LYS 29 17.198 54.732 25.168 1.00 42.73 BBBB
ATOM 395 NZ LYS 29 18.684 54.590 25.449 1.00 41.98 BBBB
ATOM 396 C LYS 29 12.966 50.490 25.361 1.00 36.82 BBBB
ATOM 397 O LYS 29 12.131 50.517 24.443 1.00 37.66 BBBB
ATOM 398 N ALA 30 12.756 49.868 26.517 1.00 38.30 BBBB
ATOM 399 CA ALA 30 11.524 49.145 26.821 1.00 40.29 BBBB
ATOM 400 CB ALA 30 11.854 47.885 27.630 1.00 39.88 BBBB
ATOM 401 C ALA 30 10.442 49.975 27.542 1.00 41.47 BBBB
ATOM 402 O ALA 30 10.191 49.741 28.764 1.00 41.43 BBBB
ATOM 403 OT ALA 30 9.807 50.815 26.854 1.00 42.99 BBBB
ATOM 404 S SO4 48 33.757 35.997 30.293 1.00 28.94 CCCC
ATOM 405 O1 SO4 48 33.152 35.131 29.284 1.00 30.03 CCCC
ATOM 406 O2 SO4 48 33.126 37.310 30.235 1.00 29.88 CCCC
ATOM 407 O3 SO4 48 35.187 36.099 30.023 1.00 30.26 CCCC
ATOM 408 O4 SO4 48 33.578 35.406 31.614 1.00 28.19 CCCC
ATOM 409 O1 HOH 1 33.070 38.263 20.323 1.00 16.23 DDDD
ATOM 410 O1 HOH 2 33.492 37.650 23.010 1.00 14.93 DDDD
ATOM 411 O1 HOH 3 23.049 47.200 26.880 1.00 17.57 DDDD
ATOM 412 O1 HOH 4 29.593 44.883 29.799 1.00 18.28 DDDD
ATOM 413 O1 HOH 5 24.114 37.343 39.609 1.00 20.21 DDDD
ATOM 414 O1 HOH 6 20.702 32.256 20.669 1.00 17.35 DDDD
ATOM 415 O1 HOH 7 29.539 38.634 27.117 1.00 26.00 DDDD
ATOM 416 O1 HOH 8 20.441 42.787 38.283 1.00 23.92 DDDD
ATOM 417 O1 HOH 9 15.275 42.321 25.840 1.00 21.51 DDDD
ATOM 418 O1 HOH 10 22.100 48.837 22.256 1.00 39.22 DDDD
ATOM 419 O1 HOH 11 18.086 42.164 38.288 1.00 21.72 DDDD
ATOM 420 O1 HOH 12 19.799 39.636 38.022 1.00 27.34 DDDD
ATOM 421 O1 HOH 13 24.351 29.493 20.578 1.00 26.80 DDDD
ATOM 422 O1 HOH 14 27.357 49.759 34.240 1.00 39.17 DDDD
ATOM 423 O1 HOH 15 24.733 27.592 23.470 1.00 32.18 DDDD
ATOM 424 O1 HOH 16 14.170 44.599 27.947 1.00 22.95 DDDD
ATOM 425 O1 HOH 17 20.276 25.084 22.101 1.00 34.24 DDDD
ATOM 426 O1 HOH 18 29.757 46.787 25.914 1.00 32.87 DDDD
ATOM 427 O1 HOH 19 16.109 47.572 28.919 1.00 25.61 DDDD
ATOM 428 O1 HOH 20 20.598 27.145 28.577 1.00 42.58 DDDD
ATOM 429 O1 HOH 21 13.720 42.006 34.177 1.00 41.32 DDDD
ATOM 430 O1 HOH 22 9.862 36.301 36.553 1.00 42.51 DDDD
ATOM 431 O1 HOH 23 13.028 46.337 34.921 1.00 42.47 DDDD
ATOM 432 O1 HOH 24 13.493 28.418 29.428 1.00 35.66 DDDD
ATOM 433 O1 HOH 25 24.875 29.008 15.747 1.00 29.40 DDDD
ATOM 434 O1 HOH 26 9.314 38.831 29.518 1.00 51.99 DDDD
ATOM 435 O1 HOH 27 10.180 31.469 39.233 1.00 31.21 DDDD
ATOM 436 O1 HOH 28 25.476 48.072 40.572 1.00 39.27 DDDD
ATOM 437 O1 HOH 29 31.081 34.698 27.235 1.00 33.74 DDDD
ATOM 438 O1 HOH 30 31.298 42.367 30.254 1.00 36.79 DDDD
ATOM 439 O1 HOH 31 31.215 43.465 36.693 1.00 39.61 DDDD
ATOM 440 O1 HOH 32 31.131 36.994 25.336 1.00 24.69 DDDD
ATOM 441 O1 HOH 33 23.499 50.172 27.567 1.00 43.88 DDDD
ATOM 442 O1 HOH 34 25.774 28.226 13.220 1.00 42.15 DDDD
ATOM 443 O1 HOH 35 10.230 30.098 42.141 1.00 41.07 DDDD
ATOM 444 O1 HOH 36 14.015 49.717 22.317 1.00 39.84 DDDD
ATOM 445 O1 HOH 37 10.204 38.073 19.458 1.00 40.31 DDDD
ATOM 446 O1 HOH 38 12.662 29.600 26.750 1.00 32.98 DDDD
ATOM 447 O1 HOH 39 28.803 47.707 40.938 1.00 46.21 DDDD
ATOM 448 O1 HOH 40 11.017 31.521 28.344 1.00 54.70 DDDD
ATOM 449 O1 HOH 41 30.472 40.144 39.499 1.00 51.83 DDDD
ATOM 450 O1 HOH 42 21.967 26.655 25.595 1.00 42.22 DDDD
ATOM 451 O1 HOH 43 11.139 43.068 30.470 1.00 47.30 DDDD
ATOM 452 O1 HOH 44 23.345 25.207 22.836 1.00 43.72 DDDD
ATOM 453 O1 HOH 45 11.197 38.791 37.339 1.00 51.20 DDDD
ATOM 454 O1 HOH 46 11.297 44.391 28.073 1.00 44.11 DDDD
ATOM 455 O1 HOH 47 31.904 47.293 29.440 1.00 51.66 DDDD
ATOM 456 O1 HOH 48 18.689 25.539 24.806 1.00 47.85 DDDD
ATOM 457 O1 HOH 49 10.611 27.921 27.939 1.00 49.64 DDDD
ATOM 458 O1 HOH 50 19.305 52.302 33.994 1.00 43.45 DDDD
ATOM 459 O1 HOH 51 32.076 45.442 33.615 1.00 49.55 DDDD
ATOM 460 O1 HOH 52 26.329 50.919 37.246 1.00 50.10 DDDD
ATOM 461 O1 HOH 53 9.568 34.807 30.105 1.00 37.91 DDDD
ATOM 462 O1 HOH 54 33.029 39.678 37.405 1.00 50.67 DDDD
ATOM 463 O1 HOH 55 10.360 56.380 24.695 1.00 48.53 DDDD
ATOM 464 O1 HOH 56 34.403 40.937 31.693 1.00 43.44 DDDD
ATOM 465 O1 HOH 57 11.314 49.192 31.894 1.00 45.30 DDDD
ATOM 466 O1 HOH 58 23.490 52.512 29.875 1.00 43.20 DDDD
ATOM 467 O1 HOH 59 8.987 35.064 17.761 1.00 44.45 DDDD
ATOM 468 O1 HOH 60 18.537 50.031 38.157 1.00 51.39 DDDD
ATOM 469 O1 HOH 61 10.267 39.396 32.699 1.00 52.10 DDDD
ATOM 470 O1 HOH 62 35.086 38.420 34.741 1.00 47.38 DDDD
ATOM 471 O1 HOH 63 8.011 28.954 25.030 1.00 50.12 DDDD
ATOM 472 O1 HOH 64 28.054 52.698 34.038 1.00 58.22 DDDD
ATOM 473 O1 HOH 65 10.520 53.326 30.703 1.00 51.36 DDDD
ATOM 474 O1 HOH 66 30.670 43.219 41.498 1.00 46.33 DDDD
ATOM 475 O1 HOH 67 9.874 46.284 32.366 1.00 55.57 DDDD
ATOM 476 O1 HOH 68 8.655 41.824 27.951 1.00 51.10 DDDD
ATOM 477 O1 HOH 69 8.149 26.002 26.992 1.00 44.79 DDDD
ATOM 478 O1 HOH 70 10.934 27.594 24.456 1.00 54.69 DDDD
ATOM 479 O1 HOH 71 34.145 34.145 34.145 0.33 16.74 DDDD
END
the fourth round pdb file:
REMARK FILENAME="brefinement.pdb"
REMARK r= 0.176811 free_r= 0.21222
REMARK DATE:04-Dec-97 00:00:56 created by user: diao
ATOM 1 C GLY 1 15.260 45.371 31.294 1.00 25.68 AAAA
ATOM 2 O GLY 1 15.870 45.608 32.345 1.00 16.39 AAAA
ATOM 3 N GLY 1 13.643 47.085 32.021 1.00 23.24 AAAA
ATOM 4 CA GLY 1 13.899 45.993 31.051 1.00 19.67 AAAA
ATOM 5 N ILE 2 15.753 44.635 30.295 1.00 17.07 AAAA
ATOM 6 CA ILE 2 17.033 43.941 30.371 1.00 14.66 AAAA
ATOM 7 CB ILE 2 17.328 43.121 29.099 1.00 23.04 AAAA
ATOM 8 CG2 ILE 2 17.686 44.049 27.929 1.00 17.44 AAAA
ATOM 9 CG1 ILE 2 18.437 42.106 29.381 1.00 17.84 AAAA
ATOM 10 CD1 ILE 2 18.589 41.067 28.323 1.00 23.70 AAAA
ATOM 11 C ILE 2 18.231 44.811 30.693 1.00 14.69 AAAA
ATOM 12 O ILE 2 19.117 44.359 31.392 1.00 13.73 AAAA
ATOM 13 N VAL 3 18.272 46.047 30.204 1.00 14.13 AAAA
ATOM 14 CA VAL 3 19.412 46.920 30.486 1.00 17.16 AAAA
ATOM 15 CB VAL 3 19.402 48.173 29.565 1.00 25.81 AAAA
ATOM 16 CG1 VAL 3 20.463 49.158 29.985 1.00 20.18 AAAA
ATOM 17 CG2 VAL 3 19.638 47.731 28.123 1.00 21.03 AAAA
ATOM 18 C VAL 3 19.488 47.293 31.977 1.00 13.76 AAAA
ATOM 19 O VAL 3 20.559 47.258 32.579 1.00 16.01 AAAA
ATOM 20 N GLU 4 18.338 47.591 32.575 1.00 15.54 AAAA
ATOM 21 CA GLU 4 18.267 47.938 33.989 1.00 17.29 AAAA
ATOM 22 CB GLU 4 16.854 48.412 34.351 1.00 23.74 AAAA
ATOM 23 CG GLU 4 16.423 49.758 33.713 1.00 49.61 AAAA
ATOM 24 CD GLU 4 16.270 49.733 32.175 1.00 53.04 AAAA
ATOM 25 OE1 GLU 4 15.698 48.766 31.615 1.00 30.54 AAAA
ATOM 26 OE2 GLU 4 16.710 50.711 31.522 1.00 56.85 AAAA
ATOM 27 C GLU 4 18.665 46.730 34.859 1.00 18.07 AAAA
ATOM 28 O GLU 4 19.387 46.889 35.843 1.00 19.40 AAAA
ATOM 29 N GLN 5 18.228 45.529 34.479 1.00 12.72 AAAA
ATOM 30 CA GLN 5 18.545 44.304 35.224 1.00 12.88 AAAA
ATOM 31 CB GLN 5 17.470 43.243 34.977 1.00 13.85 AAAA
ATOM 32 CG GLN 5 16.032 43.665 35.284 1.00 25.23 AAAA
ATOM 33 CD GLN 5 15.858 44.324 36.656 1.00 43.92 AAAA
ATOM 34 OE1 GLN 5 16.488 43.939 37.640 1.00 22.19 AAAA
ATOM 35 NE2 GLN 5 14.979 45.324 36.716 1.00 29.80 AAAA
ATOM 36 C GLN 5 19.932 43.647 35.004 1.00 15.49 AAAA
ATOM 37 O GLN 5 20.456 42.991 35.904 1.00 14.03 AAAA
ATOM 38 N CYS 6 20.541 43.844 33.840 1.00 12.78 AAAA
ATOM 39 CA CYS 6 21.814 43.198 33.512 1.00 11.02 AAAA
ATOM 40 C CYS 6 23.021 44.079 33.213 1.00 10.55 AAAA
ATOM 41 O CYS 6 24.155 43.615 33.319 1.00 11.39 AAAA
ATOM 42 CB CYS 6 21.584 42.209 32.368 1.00 10.10 AAAA
ATOM 43 SG CYS 6 20.741 40.698 32.917 1.00 12.48 AAAA
ATOM 44 N CYS 7 22.769 45.328 32.828 1.00 9.76 AAAA
ATOM 45 CA CYS 7 23.826 46.295 32.524 1.00 12.15 AAAA
ATOM 46 C CYS 7 24.056 47.258 33.693 1.00 12.55 AAAA
ATOM 47 O CYS 7 25.157 47.320 34.229 1.00 12.95 AAAA
ATOM 48 CB CYS 7 23.503 47.066 31.237 1.00 12.41 AAAA
ATOM 49 SG CYS 7 24.658 48.415 30.861 1.00 15.51 AAAA
ATOM 50 N THR 8 23.016 47.993 34.092 1.00 19.07 AAAA
ATOM 51 CA THR 8 23.145 48.936 35.207 1.00 23.73 AAAA
ATOM 52 CB THR 8 22.072 50.076 35.184 1.00 22.44 AAAA
ATOM 53 OG1 THR 8 20.799 49.581 35.589 1.00 54.05 AAAA
ATOM 54 CG2 THR 8 21.937 50.646 33.795 1.00 23.72 AAAA
ATOM 55 C THR 8 23.255 48.220 36.560 1.00 18.78 AAAA
ATOM 56 O THR 8 23.833 48.751 37.495 1.00 26.09 AAAA
ATOM 57 N SER 9 22.719 47.009 36.656 1.00 15.73 AAAA
ATOM 58 CA SER 9 22.872 46.203 37.863 1.00 15.50 AAAA
ATOM 59 CB SER 9 21.575 46.112 38.657 1.00 16.12 AAAA
ATOM 60 OG SER 9 20.566 45.485 37.908 1.00 39.65 AAAA
ATOM 61 C SER 9 23.440 44.822 37.433 1.00 16.09 AAAA
ATOM 62 O SER 9 23.587 44.576 36.237 1.00 14.55 AAAA
ATOM 63 N ILE 10 23.808 43.958 38.381 1.00 12.82 AAAA
ATOM 64 CA ILE 10 24.410 42.664 38.051 1.00 10.40 AAAA
ATOM 65 CB ILE 10 25.095 42.032 39.279 1.00 15.62 AAAA
ATOM 66 CG2 ILE 10 25.733 40.697 38.920 1.00 10.79 AAAA
ATOM 67 CG1 ILE 10 26.167 42.985 39.799 1.00 17.38 AAAA
ATOM 68 CD1 ILE 10 26.781 42.560 41.113 1.00 26.43 AAAA
ATOM 69 C ILE 10 23.427 41.687 37.435 1.00 14.13 AAAA
ATOM 70 O ILE 10 22.346 41.471 37.954 1.00 12.20 AAAA
ATOM 71 N CYS 11 23.816 41.090 36.320 1.00 11.46 AAAA
ATOM 72 CA CYS 11 22.958 40.139 35.631 1.00 17.42 AAAA
ATOM 73 C CYS 11 22.895 38.760 36.348 1.00 13.06 AAAA
ATOM 74 O CYS 11 23.623 38.514 37.294 1.00 12.97 AAAA
ATOM 75 CB CYS 11 23.456 40.004 34.180 1.00 12.46 AAAA
ATOM 76 SG CYS 11 22.263 39.366 32.956 1.00 14.86 AAAA
ATOM 77 N SER 12 21.970 37.908 35.920 1.00 12.40 AAAA
ATOM 78 CA SER 12 21.820 36.570 36.468 1.00 12.44 AAAA
ATOM 79 CB SER 12 20.903 36.558 37.701 1.00 12.63 AAAA
ATOM 80 OG SER 12 19.560 36.877 37.391 1.00 16.46 AAAA
ATOM 81 C SER 12 21.233 35.697 35.375 1.00 12.25 AAAA
ATOM 82 O SER 12 20.578 36.195 34.461 1.00 10.82 AAAA
ATOM 83 N LEU 13 21.473 34.394 35.470 1.00 10.24 AAAA
ATOM 84 CA LEU 13 20.930 33.421 34.513 1.00 10.64 AAAA
ATOM 85 CB LEU 13 21.483 32.022 34.807 1.00 9.66 AAAA
ATOM 86 CG LEU 13 20.987 30.868 33.934 1.00 10.67 AAAA
ATOM 87 CD1 LEU 13 21.387 31.076 32.505 1.00 11.97 AAAA
ATOM 88 CD2 LEU 13 21.519 29.556 34.441 1.00 10.52 AAAA
ATOM 89 C LEU 13 19.387 33.416 34.568 1.00 9.52 AAAA
ATOM 90 O LEU 13 18.728 33.321 33.534 1.00 10.21 AAAA
ATOM 91 N TYR 14 18.823 33.567 35.766 1.00 11.15 AAAA
ATOM 92 CA TYR 14 17.381 33.584 35.945 1.00 13.11 AAAA
ATOM 93 CB TYR 14 17.020 33.836 37.418 1.00 13.27 AAAA
ATOM 94 CG TYR 14 15.539 33.815 37.693 1.00 11.60 AAAA
ATOM 95 CD1 TYR 14 14.933 32.700 38.285 1.00 14.75 AAAA
ATOM 96 CE1 TYR 14 13.547 32.661 38.476 1.00 21.64 AAAA
ATOM 97 CD2 TYR 14 14.727 34.888 37.306 1.00 13.51 AAAA
ATOM 98 CE2 TYR 14 13.359 34.856 37.489 1.00 15.76 AAAA
ATOM 99 CZ TYR 14 12.771 33.753 38.071 1.00 15.61 AAAA
ATOM 100 OH TYR 14 11.415 33.773 38.283 1.00 19.45 AAAA
ATOM 101 C TYR 14 16.773 34.673 35.074 1.00 13.08 AAAA
ATOM 102 O TYR 14 15.810 34.421 34.358 1.00 12.49 AAAA
ATOM 103 N GLN 15 17.334 35.880 35.155 1.00 8.68 AAAA
ATOM 104 CA GLN 15 16.851 37.016 34.377 1.00 13.09 AAAA
ATOM 105 CB GLN 15 17.407 38.320 34.934 1.00 15.29 AAAA
ATOM 106 CG GLN 15 16.773 38.764 36.253 1.00 20.09 AAAA
ATOM 107 CD GLN 15 15.300 39.098 36.115 1.00 35.02 AAAA
ATOM 108 OE1 GLN 15 14.486 38.750 36.971 1.00 27.50 AAAA
ATOM 109 NE2 GLN 15 14.949 39.783 35.027 1.00 32.19 AAAA
ATOM 110 C GLN 15 17.116 36.913 32.864 1.00 13.02 AAAA
ATOM 111 O GLN 15 16.248 37.260 32.067 1.00 11.96 AAAA
ATOM 112 N LEU 16 18.296 36.435 32.469 1.00 9.60 AAAA
ATOM 113 CA LEU 16 18.610 36.268 31.055 1.00 10.43 AAAA
ATOM 114 CB LEU 16 20.014 35.678 30.848 1.00 13.05 AAAA
ATOM 115 CG LEU 16 21.202 36.619 30.909 1.00 18.61 AAAA
ATOM 116 CD1 LEU 16 22.470 35.822 30.881 1.00 15.10 AAAA
ATOM 117 CD2 LEU 16 21.151 37.624 29.768 1.00 13.95 AAAA
ATOM 118 C LEU 16 17.603 35.368 30.342 1.00 12.14 AAAA
ATOM 119 O LEU 16 17.152 35.698 29.265 1.00 11.29 AAAA
ATOM 120 N GLU 17 17.254 34.230 30.941 1.00 10.18 AAAA
ATOM 121 CA GLU 17 16.315 33.302 30.335 1.00 10.28 AAAA
ATOM 122 CB GLU 17 16.296 31.968 31.063 1.00 10.23 AAAA
ATOM 123 CG GLU 17 17.531 31.131 30.779 1.00 14.37 AAAA
ATOM 124 CD GLU 17 17.366 29.679 31.171 1.00 20.05 AAAA
ATOM 125 OE1 GLU 17 16.687 29.398 32.172 1.00 15.44 AAAA
ATOM 126 OE2 GLU 17 17.905 28.811 30.469 1.00 16.32 AAAA
ATOM 127 C GLU 17 14.909 33.854 30.143 1.00 12.97 AAAA
ATOM 128 O GLU 17 14.143 33.315 29.350 1.00 14.49 AAAA
ATOM 129 N ASN 18 14.598 34.963 30.815 1.00 10.58 AAAA
ATOM 130 CA ASN 18 13.302 35.623 30.658 1.00 12.13 AAAA
ATOM 131 CB ASN 18 13.114 36.775 31.657 1.00 14.51 AAAA
ATOM 132 CG ASN 18 12.686 36.309 33.033 1.00 17.18 AAAA
ATOM 133 OD1 ASN 18 12.180 35.205 33.197 1.00 17.44 AAAA
ATOM 134 ND2 ASN 18 12.877 37.159 34.026 1.00 18.75 AAAA
ATOM 135 C ASN 18 13.237 36.209 29.260 1.00 14.22 AAAA
ATOM 136 O ASN 18 12.164 36.566 28.795 1.00 16.93 AAAA
ATOM 137 N TYR 19 14.397 36.354 28.619 1.00 11.05 AAAA
ATOM 138 CA TYR 19 14.478 36.913 27.278 1.00 12.57 AAAA
ATOM 139 CB TYR 19 15.465 38.065 27.235 1.00 13.32 AAAA
ATOM 140 CG TYR 19 15.042 39.161 28.160 1.00 15.63 AAAA
ATOM 141 CD1 TYR 19 15.481 39.180 29.474 1.00 16.30 AAAA
ATOM 142 CE1 TYR 19 15.012 40.113 30.361 1.00 17.52 AAAA
ATOM 143 CD2 TYR 19 14.119 40.125 27.757 1.00 18.37 AAAA
ATOM 144 CE2 TYR 19 13.640 41.070 28.649 1.00 19.44 AAAA
ATOM 145 CZ TYR 19 14.094 41.051 29.946 1.00 21.02 AAAA
ATOM 146 OH TYR 19 13.611 41.956 30.853 1.00 32.45 AAAA
ATOM 147 C TYR 19 14.699 35.960 26.133 1.00 14.09 AAAA
ATOM 148 O TYR 19 14.898 36.391 25.017 1.00 15.36 AAAA
ATOM 149 N CYS 20 14.692 34.662 26.408 1.00 14.81 AAAA
ATOM 150 CA CYS 20 14.812 33.655 25.355 1.00 13.11 AAAA
ATOM 151 C CYS 20 13.399 33.454 24.838 1.00 15.33 AAAA
ATOM 152 O CYS 20 12.445 33.780 25.535 1.00 20.43 AAAA
ATOM 153 CB CYS 20 15.303 32.311 25.912 1.00 13.00 AAAA
ATOM 154 SG CYS 20 16.910 32.314 26.754 1.00 12.98 AAAA
ATOM 155 N ASN 21 13.254 32.937 23.622 1.00 20.91 AAAA
ATOM 156 CA ASN 21 11.918 32.663 23.072 1.00 37.65 AAAA
ATOM 157 CB ASN 21 11.926 32.642 21.548 1.00 23.28 AAAA
ATOM 158 CG ASN 21 12.204 33.998 20.953 1.00 25.33 AAAA
ATOM 159 OD1 ASN 21 13.043 34.131 20.072 1.00 36.85 AAAA
ATOM 160 ND2 ASN 21 11.506 35.017 21.432 1.00 37.08 AAAA
ATOM 161 C ASN 21 11.357 31.340 23.593 1.00 30.05 AAAA
ATOM 162 O ASN 21 12.137 30.434 23.916 1.00 25.58 AAAA
ATOM 163 OT ASN 21 10.125 31.246 23.717 1.00 67.63 AAAA
ATOM 164 CB PHE 1 30.217 33.569 32.076 1.00 20.74 BBBB
ATOM 165 CG PHE 1 29.306 32.991 31.006 1.00 17.59 BBBB
ATOM 166 CD1 PHE 1 29.069 33.661 29.810 1.00 21.45 BBBB
ATOM 167 CD2 PHE 1 28.674 31.767 31.218 1.00 19.17 BBBB
ATOM 168 CE1 PHE 1 28.217 33.120 28.858 1.00 24.31 BBBB
ATOM 169 CE2 PHE 1 27.825 31.224 30.270 1.00 23.16 BBBB
ATOM 170 CZ PHE 1 27.595 31.903 29.088 1.00 22.23 BBBB
ATOM 171 C PHE 1 28.901 35.743 32.246 1.00 25.00 BBBB
ATOM 172 O PHE 1 28.620 36.750 31.609 1.00 28.55 BBBB
ATOM 173 N PHE 1 31.167 35.545 33.207 1.00 24.90 BBBB
ATOM 174 CA PHE 1 30.285 35.105 32.103 1.00 18.00 BBBB
ATOM 175 N VAL 2 28.060 35.176 33.100 1.00 13.53 BBBB
ATOM 176 CA VAL 2 26.696 35.664 33.306 1.00 13.01 BBBB
ATOM 177 CB VAL 2 25.726 34.447 33.383 1.00 16.75 BBBB
ATOM 178 CG1 VAL 2 24.438 34.824 34.046 1.00 30.41 BBBB
ATOM 179 CG2 VAL 2 25.443 33.918 31.996 1.00 16.51 BBBB
ATOM 180 C VAL 2 26.475 36.583 34.532 1.00 16.88 BBBB
ATOM 181 O VAL 2 25.674 37.512 34.487 1.00 14.37 BBBB
ATOM 182 N ASN 3 27.238 36.358 35.593 1.00 11.33 BBBB
ATOM 183 CA ASN 3 27.077 37.103 36.832 1.00 11.92 BBBB
ATOM 184 CB ASN 3 27.239 36.125 37.990 1.00 14.08 BBBB
ATOM 185 CG ASN 3 26.283 34.965 37.878 1.00 15.09 BBBB
ATOM 186 OD1 ASN 3 25.088 35.133 38.075 1.00 13.29 BBBB
ATOM 187 ND2 ASN 3 26.795 33.793 37.508 1.00 12.65 BBBB
ATOM 188 C ASN 3 27.964 38.319 36.991 1.00 12.98 BBBB
ATOM 189 O ASN 3 28.771 38.402 37.894 1.00 14.87 BBBB
ATOM 190 N GLN 4 27.714 39.310 36.148 1.00 16.45 BBBB
ATOM 191 CA GLN 4 28.492 40.547 36.109 1.00 16.46 BBBB
ATOM 192 CB GLN 4 29.794 40.293 35.325 1.00 16.72 BBBB
ATOM 193 CG GLN 4 29.572 39.800 33.889 1.00 24.65 BBBB
ATOM 194 CD GLN 4 30.826 39.209 33.232 1.00 38.34 BBBB
ATOM 195 OE1 GLN 4 31.000 38.005 33.201 1.00 42.07 BBBB
ATOM 196 NE2 GLN 4 31.674 40.062 32.684 1.00 43.33 BBBB
ATOM 197 C GLN 4 27.643 41.584 35.375 1.00 14.83 BBBB
ATOM 198 O GLN 4 26.505 41.301 35.014 1.00 12.91 BBBB
ATOM 199 N HIS 5 28.172 42.795 35.206 1.00 15.23 BBBB
ATOM 200 CA HIS 5 27.458 43.838 34.457 1.00 12.12 BBBB
ATOM 201 CB HIS 5 28.024 45.227 34.755 1.00 16.10 BBBB
ATOM 202 CG HIS 5 27.814 45.678 36.160 1.00 18.26 BBBB
ATOM 203 CD2 HIS 5 28.593 45.558 37.261 1.00 22.14 BBBB
ATOM 204 ND1 HIS 5 26.674 46.331 36.570 1.00 21.36 BBBB
ATOM 205 CE1 HIS 5 26.755 46.594 37.857 1.00 18.65 BBBB
ATOM 206 NE2 HIS 5 27.910 46.135 38.305 1.00 23.44 BBBB
ATOM 207 C HIS 5 27.704 43.515 32.989 1.00 10.27 BBBB
ATOM 208 O HIS 5 28.847 43.381 32.579 1.00 13.99 BBBB
ATOM 209 N LEU 6 26.628 43.351 32.230 1.00 10.69 BBBB
ATOM 210 CA LEU 6 26.686 43.017 30.807 1.00 11.83 BBBB
ATOM 211 CB LEU 6 26.057 41.634 30.559 1.00 11.91 BBBB
ATOM 212 CG LEU 6 26.774 40.398 31.141 1.00 13.45 BBBB
ATOM 213 CD1 LEU 6 25.891 39.149 30.987 1.00 14.11 BBBB
ATOM 214 CD2 LEU 6 28.120 40.204 30.459 1.00 12.52 BBBB
ATOM 215 C LEU 6 25.964 44.090 30.006 1.00 12.01 BBBB
ATOM 216 O LEU 6 24.755 44.235 30.095 1.00 11.04 BBBB
ATOM 217 N CYS 7 26.721 44.836 29.207 1.00 12.64 BBBB
ATOM 218 CA CYS 7 26.162 45.923 28.415 1.00 14.38 BBBB
ATOM 219 C CYS 7 26.502 45.799 26.937 1.00 11.56 BBBB
ATOM 220 O CYS 7 27.537 45.245 26.581 1.00 11.56 BBBB
ATOM 221 CB CYS 7 26.690 47.264 28.945 1.00 13.81 BBBB
ATOM 222 SG CYS 7 26.452 47.543 30.734 1.00 16.21 BBBB
ATOM 223 N GLY 8 25.611 46.302 26.093 1.00 11.48 BBBB
ATOM 224 CA GLY 8 25.850 46.287 24.660 1.00 17.17 BBBB
ATOM 225 C GLY 8 26.136 44.930 24.057 1.00 12.53 BBBB
ATOM 226 O GLY 8 25.432 43.969 24.319 1.00 9.24 BBBB
ATOM 227 N SER 9 27.188 44.852 23.248 1.00 10.52 BBBB
ATOM 228 CA SER 9 27.546 43.594 22.609 1.00 12.32 BBBB
ATOM 229 CB SER 9 28.753 43.765 21.662 1.00 9.37 BBBB
ATOM 230 OG SER 9 29.937 44.064 22.365 1.00 10.33 BBBB
ATOM 231 C SER 9 27.815 42.477 23.614 1.00 8.11 BBBB
ATOM 232 O SER 9 27.566 41.326 23.316 1.00 8.23 BBBB
ATOM 233 N HIS 10 28.303 42.829 24.798 1.00 7.77 BBBB
ATOM 234 CA HIS 10 28.599 41.839 25.829 1.00 7.48 BBBB
ATOM 235 CB HIS 10 29.335 42.484 27.012 1.00 10.08 BBBB
ATOM 236 CG HIS 10 30.646 43.136 26.647 1.00 15.42 BBBB
ATOM 237 CD2 HIS 10 31.171 43.483 25.452 1.00 11.41 BBBB
ATOM 238 ND1 HIS 10 31.586 43.487 27.593 1.00 16.55 BBBB
ATOM 239 CE1 HIS 10 32.633 44.020 26.994 1.00 13.55 BBBB
ATOM 240 NE2 HIS 10 32.411 44.031 25.695 1.00 13.56 BBBB
ATOM 241 C HIS 10 27.277 41.207 26.285 1.00 10.87 BBBB
ATOM 242 O HIS 10 27.212 40.009 26.515 1.00 11.57 BBBB
ATOM 243 N LEU 11 26.221 42.010 26.362 1.00 9.76 BBBB
ATOM 244 CA LEU 11 24.910 41.510 26.756 1.00 9.91 BBBB
ATOM 245 CB LEU 11 23.981 42.675 27.112 1.00 9.75 BBBB
ATOM 246 CG LEU 11 22.562 42.341 27.577 1.00 12.22 BBBB
ATOM 247 CD1 LEU 11 22.583 41.301 28.700 1.00 10.66 BBBB
ATOM 248 CD2 LEU 11 21.862 43.613 28.015 1.00 14.88 BBBB
ATOM 249 C LEU 11 24.299 40.625 25.671 1.00 8.88 BBBB
ATOM 250 O LEU 11 23.831 39.536 25.966 1.00 9.20 BBBB
ATOM 251 N VAL 12 24.367 41.048 24.411 1.00 8.86 BBBB
ATOM 252 CA VAL 12 23.802 40.237 23.341 1.00 11.87 BBBB
ATOM 253 CB VAL 12 23.630 41.005 21.982 1.00 17.35 BBBB
ATOM 254 CG1 VAL 12 22.972 42.350 22.199 1.00 17.34 BBBB
ATOM 255 CG2 VAL 12 24.885 41.157 21.280 1.00 21.82 BBBB
ATOM 256 C VAL 12 24.526 38.903 23.173 1.00 9.19 BBBB
ATOM 257 O VAL 12 23.898 37.901 22.873 1.00 9.70 BBBB
ATOM 258 N GLU 13 25.836 38.877 23.407 1.00 9.51 BBBB
ATOM 259 CA GLU 13 26.576 37.631 23.292 1.00 10.44 BBBB
ATOM 260 CB GLU 13 28.075 37.867 23.325 1.00 12.95 BBBB
ATOM 261 CG GLU 13 28.610 38.413 22.032 1.00 22.59 BBBB
ATOM 262 CD GLU 13 30.134 38.359 21.925 1.00 40.55 BBBB
ATOM 263 OE1 GLU 13 30.603 38.581 20.801 1.00 37.15 BBBB
ATOM 264 OE2 GLU 13 30.858 38.088 22.919 1.00 25.75 BBBB
ATOM 265 C GLU 13 26.158 36.653 24.396 1.00 9.41 BBBB
ATOM 266 O GLU 13 26.081 35.446 24.168 1.00 8.49 BBBB
ATOM 267 N ALA 14 25.908 37.173 25.589 1.00 7.99 BBBB
ATOM 268 CA ALA 14 25.472 36.324 26.706 1.00 11.42 BBBB
ATOM 269 CB ALA 14 25.398 37.130 27.987 1.00 8.65 BBBB
ATOM 270 C ALA 14 24.113 35.708 26.373 1.00 10.02 BBBB
ATOM 271 O ALA 14 23.916 34.525 26.567 1.00 9.43 BBBB
ATOM 272 N LEU 15 23.203 36.509 25.819 1.00 7.84 BBBB
ATOM 273 CA LEU 15 21.884 36.041 25.418 1.00 9.68 BBBB
ATOM 274 CB LEU 15 21.040 37.183 24.866 1.00 8.09 BBBB
ATOM 275 CG LEU 15 20.397 38.070 25.918 1.00 11.40 BBBB
ATOM 276 CD1 LEU 15 19.850 39.314 25.284 1.00 12.94 BBBB
ATOM 277 CD2 LEU 15 19.290 37.298 26.613 1.00 11.83 BBBB
ATOM 278 C LEU 15 22.029 34.967 24.358 1.00 12.39 BBBB
ATOM 279 O LEU 15 21.373 33.929 24.425 1.00 10.66 BBBB
ATOM 280 N TYR 16 22.900 35.215 23.389 1.00 10.99 BBBB
ATOM 281 CA TYR 16 23.156 34.254 22.317 1.00 12.36 BBBB
ATOM 282 CB TYR 16 24.184 34.833 21.352 1.00 9.96 BBBB
ATOM 283 CG TYR 16 24.705 33.826 20.368 1.00 9.25 BBBB
ATOM 284 CD1 TYR 16 23.888 33.324 19.354 1.00 10.04 BBBB
ATOM 285 CE1 TYR 16 24.365 32.375 18.456 1.00 12.46 BBBB
ATOM 286 CD2 TYR 16 26.014 33.349 20.465 1.00 10.22 BBBB
ATOM 287 CE2 TYR 16 26.499 32.402 19.580 1.00 12.09 BBBB
ATOM 288 CZ TYR 16 25.672 31.917 18.573 1.00 13.45 BBBB
ATOM 289 OH TYR 16 26.171 31.024 17.664 1.00 14.69 BBBB
ATOM 290 C TYR 16 23.597 32.871 22.834 1.00 8.75 BBBB
ATOM 291 O TYR 16 23.052 31.853 22.438 1.00 9.70 BBBB
ATOM 292 N LEU 17 24.562 32.856 23.743 1.00 9.78 BBBB
ATOM 293 CA LEU 17 25.081 31.617 24.328 1.00 11.28 BBBB
ATOM 294 CB LEU 17 26.345 31.910 25.116 1.00 12.67 BBBB
ATOM 295 CG LEU 17 27.550 32.198 24.232 1.00 12.91 BBBB
ATOM 296 CD1 LEU 17 28.686 32.748 25.058 1.00 17.06 BBBB
ATOM 297 CD2 LEU 17 27.945 30.940 23.508 1.00 15.47 BBBB
ATOM 298 C LEU 17 24.105 30.889 25.227 1.00 11.40 BBBB
ATOM 299 O LEU 17 24.005 29.671 25.173 1.00 14.29 BBBB
ATOM 300 N VAL 18 23.388 31.644 26.043 1.00 8.54 BBBB
ATOM 301 CA VAL 18 22.434 31.073 26.985 1.00 14.43 BBBB
ATOM 302 CB VAL 18 22.061 32.079 28.112 1.00 12.15 BBBB
ATOM 303 CG1 VAL 18 20.918 31.554 28.943 1.00 16.28 BBBB
ATOM 304 CG2 VAL 18 23.259 32.338 29.014 1.00 11.28 BBBB
ATOM 305 C VAL 18 21.178 30.541 26.304 1.00 14.35 BBBB
ATOM 306 O VAL 18 20.782 29.405 26.530 1.00 14.16 BBBB
ATOM 307 N CYS 19 20.601 31.327 25.410 1.00 9.64 BBBB
ATOM 308 CA CYS 19 19.376 30.921 24.748 1.00 9.10 BBBB
ATOM 309 C CYS 19 19.522 29.860 23.667 1.00 11.55 BBBB
ATOM 310 O CYS 19 18.591 29.121 23.395 1.00 14.74 BBBB
ATOM 311 CB CYS 19 18.611 32.141 24.237 1.00 11.10 BBBB
ATOM 312 SG CYS 19 18.128 33.344 25.522 1.00 11.94 BBBB
ATOM 313 N GLY 20 20.689 29.771 23.064 1.00 13.86 BBBB
ATOM 314 CA GLY 20 20.897 28.750 22.052 1.00 28.42 BBBB
ATOM 315 C GLY 20 19.913 28.750 20.906 1.00 20.94 BBBB
ATOM 316 O GLY 20 19.515 29.805 20.433 1.00 14.92 BBBB
ATOM 317 N GLU 21 19.488 27.556 20.503 1.00 24.86 BBBB
ATOM 318 CA GLU 21 18.564 27.377 19.393 1.00 21.42 BBBB
ATOM 319 CB GLU 21 18.488 25.897 19.000 1.00 31.12 BBBB
ATOM 320 CG GLU 21 19.827 25.250 18.619 1.00 64.84 BBBB
ATOM 321 CD GLU 21 20.686 26.078 17.633 1.00 86.59 BBBB
ATOM 322 OE1 GLU 21 21.938 26.066 17.791 1.00 95.73 BBBB
ATOM 323 OE2 GLU 21 20.137 26.729 16.697 1.00 74.55 BBBB
ATOM 324 C GLU 21 17.159 27.945 19.596 1.00 19.96 BBBB
ATOM 325 O GLU 21 16.363 27.974 18.664 1.00 27.34 BBBB
ATOM 326 N ARG 22 16.851 28.385 20.810 1.00 19.05 BBBB
ATOM 327 CA ARG 22 15.554 28.979 21.112 1.00 18.59 BBBB
ATOM 328 CB ARG 22 15.328 29.037 22.618 1.00 18.62 BBBB
ATOM 329 CG ARG 22 14.950 27.739 23.278 1.00 39.16 BBBB
ATOM 330 CD ARG 22 14.782 27.957 24.772 1.00 35.75 BBBB
ATOM 331 NE ARG 22 16.071 27.944 25.458 1.00 39.65 BBBB
ATOM 332 CZ ARG 22 16.256 28.321 26.718 1.00 47.06 BBBB
ATOM 333 NH1 ARG 22 15.226 28.756 27.436 1.00 35.33 BBBB
ATOM 334 NH2 ARG 22 17.470 28.232 27.270 1.00 39.96 BBBB
ATOM 335 C ARG 22 15.467 30.412 20.590 1.00 17.92 BBBB
ATOM 336 O ARG 22 14.383 30.912 20.335 1.00 20.13 BBBB
ATOM 337 N GLY 23 16.609 31.088 20.496 1.00 14.97 BBBB
ATOM 338 CA GLY 23 16.620 32.467 20.063 1.00 15.68 BBBB
ATOM 339 C GLY 23 16.316 33.406 21.227 1.00 19.19 BBBB
ATOM 340 O GLY 23 16.071 32.959 22.356 1.00 12.97 BBBB
ATOM 341 N PHE 24 16.307 34.708 20.961 1.00 11.81 BBBB
ATOM 342 CA PHE 24 16.042 35.699 21.995 1.00 11.60 BBBB
ATOM 343 CB PHE 24 17.308 35.918 22.857 1.00 11.24 BBBB
ATOM 344 CG PHE 24 18.495 36.492 22.092 1.00 12.47 BBBB
ATOM 345 CD1 PHE 24 19.420 35.660 21.488 1.00 12.44 BBBB
ATOM 346 CD2 PHE 24 18.658 37.860 21.959 1.00 15.46 BBBB
ATOM 347 CE1 PHE 24 20.487 36.181 20.764 1.00 12.70 BBBB
ATOM 348 CE2 PHE 24 19.724 38.386 21.236 1.00 15.28 BBBB
ATOM 349 CZ PHE 24 20.632 37.538 20.638 1.00 11.96 BBBB
ATOM 350 C PHE 24 15.598 37.025 21.406 1.00 14.98 BBBB
ATOM 351 O PHE 24 15.616 37.214 20.192 1.00 14.47 BBBB
ATOM 352 N PHE 25 15.169 37.925 22.271 1.00 10.19 BBBB
ATOM 353 CA PHE 25 14.800 39.255 21.831 1.00 13.64 BBBB
ATOM 354 CB PHE 25 13.263 39.473 21.782 1.00 19.01 BBBB
ATOM 355 CG PHE 25 12.563 39.311 23.087 1.00 20.20 BBBB
ATOM 356 CD1 PHE 25 12.170 38.050 23.528 1.00 30.93 BBBB
ATOM 357 CD2 PHE 25 12.284 40.423 23.879 1.00 30.60 BBBB
ATOM 358 CE1 PHE 25 11.502 37.899 24.739 1.00 29.61 BBBB
ATOM 359 CE2 PHE 25 11.617 40.289 25.090 1.00 25.58 BBBB
ATOM 360 CZ PHE 25 11.229 39.023 25.519 1.00 30.45 BBBB
ATOM 361 C PHE 25 15.551 40.257 22.703 1.00 14.88 BBBB
ATOM 362 O PHE 25 15.779 40.033 23.889 1.00 15.08 BBBB
ATOM 363 N TYR 26 16.039 41.306 22.068 1.00 12.92 BBBB
ATOM 364 CA TYR 26 16.809 42.337 22.732 1.00 16.88 BBBB
ATOM 365 CB TYR 26 18.244 42.336 22.189 1.00 13.00 BBBB
ATOM 366 CG TYR 26 19.114 43.437 22.738 1.00 20.13 BBBB
ATOM 367 CD1 TYR 26 19.543 44.493 21.926 1.00 18.26 BBBB
ATOM 368 CE1 TYR 26 20.335 45.515 22.434 1.00 15.63 BBBB
ATOM 369 CD2 TYR 26 19.509 43.439 24.072 1.00 23.08 BBBB
ATOM 370 CE2 TYR 26 20.307 44.461 24.586 1.00 21.21 BBBB
ATOM 371 CZ TYR 26 20.712 45.493 23.764 1.00 19.81 BBBB
ATOM 372 OH TYR 26 21.479 46.509 24.280 1.00 22.40 BBBB
ATOM 373 C TYR 26 16.142 43.683 22.534 1.00 17.52 BBBB
ATOM 374 O TYR 26 16.101 44.194 21.429 1.00 14.27 BBBB
ATOM 375 N THR 27 15.629 44.253 23.615 1.00 17.49 BBBB
ATOM 376 CA THR 27 14.927 45.538 23.580 1.00 20.23 BBBB
ATOM 377 CB THR 27 13.390 45.354 23.854 1.00 42.42 BBBB
ATOM 378 OG1 THR 27 12.834 44.398 22.941 1.00 40.55 BBBB
ATOM 379 CG2 THR 27 12.657 46.677 23.679 1.00 46.89 BBBB
ATOM 380 C THR 27 15.482 46.538 24.615 1.00 19.19 BBBB
ATOM 381 O THR 27 15.071 46.524 25.773 1.00 24.31 BBBB
ATOM 382 N PRO 28 16.400 47.426 24.205 1.00 21.42 BBBB
ATOM 383 CD PRO 28 16.988 47.538 22.862 1.00 18.13 BBBB
ATOM 384 CA PRO 28 16.993 48.417 25.107 1.00 26.27 BBBB
ATOM 385 CB PRO 28 18.058 49.098 24.235 1.00 39.07 BBBB
ATOM 386 CG PRO 28 18.291 48.178 23.137 1.00 20.45 BBBB
ATOM 387 C PRO 28 16.004 49.457 25.647 1.00 21.69 BBBB
ATOM 388 O PRO 28 15.914 49.661 26.839 1.00 42.66 BBBB
ATOM 389 N LYS 29 15.287 50.145 24.768 1.00 48.54 BBBB
ATOM 390 CA LYS 29 14.325 51.157 25.207 1.00 50.65 BBBB
ATOM 391 CB LYS 29 14.262 52.323 24.199 1.00 57.58 BBBB
ATOM 392 CG LYS 29 14.987 53.599 24.671 1.00 77.62 BBBB
ATOM 393 CD LYS 29 16.497 53.414 24.812 1.00 76.00 BBBB
ATOM 394 CE LYS 29 17.198 54.732 25.168 1.00 90.93 BBBB
ATOM 395 NZ LYS 29 18.684 54.590 25.449 1.00 89.34 BBBB
ATOM 396 C LYS 29 12.966 50.490 25.361 1.00 55.87 BBBB
ATOM 397 O LYS 29 12.131 50.517 24.443 1.00 76.42 BBBB
ATOM 398 N ALA 30 12.756 49.868 26.517 1.00 56.68 BBBB
ATOM 399 CA ALA 30 11.524 49.145 26.821 1.00 73.16 BBBB
ATOM 400 CB ALA 30 11.854 47.885 27.630 1.00 71.43 BBBB
ATOM 401 C ALA 30 10.442 49.975 27.542 1.00 90.09 BBBB
ATOM 402 O ALA 30 10.191 49.741 28.764 1.00 76.30 BBBB
ATOM 403 OT ALA 30 9.807 50.815 26.854 1.00100.00 BBBB
ATOM 404 S SO4 48 33.757 35.997 30.293 1.00 29.85 CCCC
ATOM 405 O1 SO4 48 33.152 35.131 29.284 1.00 39.95 CCCC
ATOM 406 O2 SO4 48 33.126 37.310 30.235 1.00 38.76 CCCC
ATOM 407 O3 SO4 48 35.187 36.099 30.023 1.00 39.79 CCCC
ATOM 408 O4 SO4 48 33.578 35.406 31.614 1.00 30.07 CCCC
ATOM 409 O1 HOH 1 33.070 38.263 20.323 1.00 15.36 DDDD
ATOM 410 O1 HOH 2 33.492 37.650 23.010 1.00 15.49 DDDD
ATOM 411 O1 HOH 3 23.049 47.200 26.880 1.00 20.82 DDDD
ATOM 412 O1 HOH 4 29.593 44.883 29.799 1.00 18.72 DDDD
ATOM 413 O1 HOH 5 24.114 37.343 39.609 1.00 19.58 DDDD
ATOM 414 O1 HOH 6 20.702 32.256 20.669 1.00 19.85 DDDD
ATOM 415 O1 HOH 7 29.539 38.634 27.117 1.00 26.47 DDDD
ATOM 416 O1 HOH 8 20.441 42.787 38.283 1.00 25.85 DDDD
ATOM 417 O1 HOH 9 15.275 42.321 25.840 1.00 23.17 DDDD
ATOM 418 O1 HOH 10 22.100 48.837 22.256 1.00 44.03 DDDD
ATOM 419 O1 HOH 11 18.086 42.164 38.288 1.00 23.39 DDDD
ATOM 420 O1 HOH 12 19.799 39.636 38.022 1.00 29.65 DDDD
ATOM 421 O1 HOH 13 24.351 29.493 20.578 1.00 29.99 DDDD
ATOM 422 O1 HOH 14 27.357 49.759 34.240 1.00 43.49 DDDD
ATOM 423 O1 HOH 15 24.733 27.592 23.470 1.00 37.47 DDDD
ATOM 424 O1 HOH 16 14.170 44.599 27.947 1.00 23.92 DDDD
ATOM 425 O1 HOH 17 20.276 25.084 22.101 1.00 40.07 DDDD
ATOM 426 O1 HOH 18 29.757 46.787 25.914 1.00 35.44 DDDD
ATOM 427 O1 HOH 19 16.109 47.572 28.919 1.00 23.37 DDDD
ATOM 428 O1 HOH 20 20.598 27.145 28.577 1.00 56.69 DDDD
ATOM 429 O1 HOH 21 13.720 42.006 34.177 1.00 49.79 DDDD
ATOM 430 O1 HOH 22 9.862 36.301 36.553 1.00 55.29 DDDD
ATOM 431 O1 HOH 23 13.028 46.337 34.921 1.00 54.29 DDDD
ATOM 432 O1 HOH 24 13.493 28.418 29.428 1.00 42.47 DDDD
ATOM 433 O1 HOH 25 24.875 29.008 15.747 1.00 34.46 DDDD
ATOM 434 O1 HOH 26 9.314 38.831 29.518 1.00 78.16 DDDD
ATOM 435 O1 HOH 27 10.180 31.469 39.233 1.00 34.98 DDDD
ATOM 436 O1 HOH 28 25.476 48.072 40.572 1.00 52.12 DDDD
ATOM 437 O1 HOH 29 31.081 34.698 27.235 1.00 37.14 DDDD
ATOM 438 O1 HOH 30 31.298 42.367 30.254 1.00 43.08 DDDD
ATOM 439 O1 HOH 31 31.215 43.465 36.693 1.00 40.19 DDDD
ATOM 440 O1 HOH 32 31.131 36.994 25.336 1.00 24.49 DDDD
ATOM 441 O1 HOH 33 23.499 50.172 27.567 1.00 50.57 DDDD
ATOM 442 O1 HOH 34 25.774 28.226 13.220 1.00 48.52 DDDD
ATOM 443 O1 HOH 35 10.230 30.098 42.141 1.00 48.03 DDDD
ATOM 444 O1 HOH 36 14.015 49.717 22.317 1.00 47.08 DDDD
ATOM 445 O1 HOH 37 10.204 38.073 19.458 1.00 54.87 DDDD
ATOM 446 O1 HOH 38 12.662 29.600 26.750 1.00 38.70 DDDD
ATOM 447 O1 HOH 39 28.803 47.707 40.938 1.00 64.99 DDDD
ATOM 448 O1 HOH 40 11.017 31.521 28.344 1.00 75.07 DDDD
ATOM 449 O1 HOH 41 30.472 40.144 39.499 1.00 72.83 DDDD
ATOM 450 O1 HOH 42 21.967 26.655 25.595 1.00 53.91 DDDD
ATOM 451 O1 HOH 43 11.139 43.068 30.470 1.00 70.98 DDDD
ATOM 452 O1 HOH 44 23.345 25.207 22.836 1.00 55.56 DDDD
ATOM 453 O1 HOH 45 11.197 38.791 37.339 1.00 68.82 DDDD
ATOM 454 O1 HOH 46 11.297 44.391 28.073 1.00 58.20 DDDD
ATOM 455 O1 HOH 47 31.904 47.293 29.440 1.00 76.93 DDDD
ATOM 456 O1 HOH 48 18.689 25.539 24.806 1.00 80.57 DDDD
ATOM 457 O1 HOH 49 10.611 27.921 27.939 1.00 66.80 DDDD
ATOM 458 O1 HOH 50 19.305 52.302 33.994 1.00 52.73 DDDD
ATOM 459 O1 HOH 51 32.076 45.442 33.615 1.00 76.85 DDDD
ATOM 460 O1 HOH 52 26.329 50.919 37.246 1.00 73.37 DDDD
ATOM 461 O1 HOH 53 9.568 34.807 30.105 1.00 48.58 DDDD
ATOM 462 O1 HOH 54 33.029 39.678 37.405 1.00 73.78 DDDD
ATOM 463 O1 HOH 55 10.360 56.380 24.695 1.00 84.54 DDDD
ATOM 464 O1 HOH 56 34.403 40.937 31.693 1.00 58.40 DDDD
ATOM 465 O1 HOH 57 11.314 49.192 31.894 1.00 69.32 DDDD
ATOM 466 O1 HOH 58 23.490 52.512 29.875 1.00 73.35 DDDD
ATOM 467 O1 HOH 59 8.987 35.064 17.761 1.00 61.30 DDDD
ATOM 468 O1 HOH 60 18.537 50.031 38.157 1.00 74.18 DDDD
ATOM 469 O1 HOH 61 10.267 39.396 32.699 1.00 88.68 DDDD
ATOM 470 O1 HOH 62 35.086 38.420 34.741 1.00 63.71 DDDD
ATOM 471 O1 HOH 63 8.011 28.954 25.030 1.00 77.83 DDDD
ATOM 472 O1 HOH 64 28.054 52.698 34.038 1.00 84.15 DDDD
ATOM 473 O1 HOH 65 10.520 53.326 30.703 1.00 89.01 DDDD
ATOM 474 O1 HOH 66 30.670 43.219 41.498 1.00 77.20 DDDD
ATOM 475 O1 HOH 67 9.874 46.284 32.366 1.00 80.09 DDDD
ATOM 476 O1 HOH 68 8.655 41.824 27.951 1.00 73.63 DDDD
ATOM 477 O1 HOH 69 8.149 26.002 26.992 1.00 59.67 DDDD
ATOM 478 O1 HOH 70 10.934 27.594 24.456 1.00 89.75 DDDD
ATOM 479 O1 HOH 71 34.145 34.145 34.145 0.33 17.38 DDDD
END
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