NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395001 |
1rmk   |
6135 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1rmk
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 187
_Distance_constraint_stats_list.Viol_count 687
_Distance_constraint_stats_list.Viol_total 1346.660
_Distance_constraint_stats_list.Viol_max 0.346
_Distance_constraint_stats_list.Viol_rms 0.0515
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0180
_Distance_constraint_stats_list.Viol_average_violations_only 0.0980
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 6.051 0.296 3 0 "[ . 1 . 2]"
1 3 SER 0.126 0.093 15 0 "[ . 1 . 2]"
1 4 LYS 2.890 0.171 15 0 "[ . 1 . 2]"
1 5 LYS 12.446 0.215 14 0 "[ . 1 . 2]"
1 6 TRP 14.951 0.272 19 0 "[ . 1 . 2]"
1 7 GLU 11.457 0.272 19 0 "[ . 1 . 2]"
1 8 TYR 1.562 0.165 15 0 "[ . 1 . 2]"
1 11 VAL 0.482 0.251 7 0 "[ . 1 . 2]"
1 12 PRO 1.330 0.146 2 0 "[ . 1 . 2]"
1 13 ILE 0.714 0.157 20 0 "[ . 1 . 2]"
1 15 GLY 1.710 0.157 20 0 "[ . 1 . 2]"
1 16 PHE 0.478 0.251 7 0 "[ . 1 . 2]"
1 17 VAL 3.114 0.346 18 0 "[ . 1 . 2]"
1 18 TYR 3.114 0.346 18 0 "[ . 1 . 2]"
1 19 CYS 11.698 0.296 3 0 "[ . 1 . 2]"
1 20 CYS 6.718 0.199 12 0 "[ . 1 . 2]"
1 21 PRO 7.088 0.261 15 0 "[ . 1 . 2]"
1 22 GLY 7.764 0.261 15 0 "[ . 1 . 2]"
1 23 LEU 4.825 0.256 2 0 "[ . 1 . 2]"
1 24 ILE 0.386 0.047 18 0 "[ . 1 . 2]"
1 25 CYS 3.523 0.199 5 0 "[ . 1 . 2]"
1 26 GLY 0.744 0.076 3 0 "[ . 1 . 2]"
1 27 PRO 1.354 0.124 14 0 "[ . 1 . 2]"
1 28 PHE 8.865 0.343 4 0 "[ . 1 . 2]"
1 29 VAL 13.500 0.343 4 0 "[ . 1 . 2]"
1 30 CYS 4.254 0.185 15 0 "[ . 1 . 2]"
1 31 VAL 3.522 0.215 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 ALA MB 1 2 CYS H 2.830 . 3.860 2.824 2.283 2.988 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HA 1 19 CYS HA 2.890 . 3.980 3.127 2.693 3.386 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS HA 1 19 CYS HB2 3.650 . 5.500 5.730 5.561 5.796 0.296 3 0 "[ . 1 . 2]" 1
4 1 2 CYS HB2 1 18 TYR QE 4.470 . 7.140 5.004 3.997 6.756 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HB2 1 20 CYS HA 2.225 . 2.650 2.239 1.854 2.738 0.088 15 0 "[ . 1 . 2]" 1
6 1 2 CYS HB2 1 21 PRO QD 3.590 . 5.380 3.955 3.564 4.483 . 0 0 "[ . 1 . 2]" 1
7 1 2 CYS HB3 1 3 SER QB 4.090 . 6.380 6.020 5.392 6.414 0.034 7 0 "[ . 1 . 2]" 1
8 1 2 CYS HB3 1 20 CYS HA 2.100 . 2.400 2.459 2.395 2.550 0.150 12 0 "[ . 1 . 2]" 1
9 1 2 CYS HB3 1 21 PRO QD 3.435 . 5.070 3.541 3.267 3.945 . 0 0 "[ . 1 . 2]" 1
10 1 3 SER QB 1 4 LYS H 2.940 . 4.080 3.022 2.549 3.597 . 0 0 "[ . 1 . 2]" 1
11 1 3 SER QB 1 7 GLU QG 3.225 . 4.650 3.556 1.872 4.417 . 0 0 "[ . 1 . 2]" 1
12 1 3 SER QB 1 19 CYS HA 2.850 . 3.900 3.067 2.326 3.993 0.093 15 0 "[ . 1 . 2]" 1
13 1 4 LYS H 1 7 GLU QB 3.095 . 4.390 2.583 2.269 3.410 . 0 0 "[ . 1 . 2]" 1
14 1 4 LYS H 1 7 GLU QG 2.880 . 3.960 3.058 2.001 3.868 . 0 0 "[ . 1 . 2]" 1
15 1 4 LYS H 1 23 LEU QD 4.250 . 6.700 5.317 4.940 6.715 0.015 8 0 "[ . 1 . 2]" 1
16 1 4 LYS O 1 7 GLU H 1.900 . 2.000 2.140 2.108 2.171 0.171 15 0 "[ . 1 . 2]" 1
17 1 4 LYS O 1 7 GLU N 2.400 . 3.000 2.985 2.930 3.028 0.028 15 0 "[ . 1 . 2]" 1
18 1 5 LYS H 1 6 TRP H 2.780 . 3.760 3.162 2.943 3.339 . 0 0 "[ . 1 . 2]" 1
19 1 5 LYS H 1 23 LEU QD 3.525 . 5.250 2.541 2.135 4.016 . 0 0 "[ . 1 . 2]" 1
20 1 5 LYS HA 1 6 TRP H 2.650 . 3.500 3.553 3.543 3.562 0.062 9 0 "[ . 1 . 2]" 1
21 1 5 LYS HA 1 7 GLU H 2.650 . 3.500 3.602 3.544 3.663 0.163 1 0 "[ . 1 . 2]" 1
22 1 5 LYS HA 1 23 LEU QB 3.980 . 6.160 3.234 3.010 3.506 . 0 0 "[ . 1 . 2]" 1
23 1 5 LYS HA 1 23 LEU QD 3.710 . 5.620 2.670 2.475 3.890 . 0 0 "[ . 1 . 2]" 1
24 1 5 LYS HA 1 30 CYS H 3.400 . 5.000 3.790 3.651 4.076 . 0 0 "[ . 1 . 2]" 1
25 1 5 LYS HA 1 31 VAL HA 3.400 . 5.000 4.340 4.032 4.619 . 0 0 "[ . 1 . 2]" 1
26 1 5 LYS QB 1 6 TRP HD1 3.345 . 4.890 2.779 2.715 2.867 . 0 0 "[ . 1 . 2]" 1
27 1 5 LYS QB 1 7 GLU H 3.920 . 6.040 4.372 4.294 4.474 . 0 0 "[ . 1 . 2]" 1
28 1 5 LYS QD 1 6 TRP HD1 3.730 . 5.660 4.165 4.033 4.339 . 0 0 "[ . 1 . 2]" 1
29 1 5 LYS QD 1 6 TRP HE3 3.950 . 6.100 5.967 5.903 6.038 . 0 0 "[ . 1 . 2]" 1
30 1 5 LYS QE 1 31 VAL HA 3.220 . 4.640 1.815 1.777 1.899 0.023 15 0 "[ . 1 . 2]" 1
31 1 5 LYS HE2 1 6 TRP HE3 3.435 . 5.070 5.111 5.095 5.125 0.055 2 0 "[ . 1 . 2]" 1
32 1 5 LYS HE3 1 6 TRP HE3 3.435 . 5.070 5.158 5.134 5.170 0.100 20 0 "[ . 1 . 2]" 1
33 1 5 LYS QG 1 6 TRP H 3.375 . 4.950 2.731 2.649 2.866 . 0 0 "[ . 1 . 2]" 1
34 1 5 LYS QG 1 6 TRP HD1 2.910 . 4.020 3.229 3.185 3.303 . 0 0 "[ . 1 . 2]" 1
35 1 5 LYS QG 1 7 GLU H 4.090 . 6.380 4.292 4.236 4.354 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS QG 1 31 VAL HA 2.295 . 2.790 2.215 2.119 2.319 . 0 0 "[ . 1 . 2]" 1
37 1 5 LYS HG2 1 6 TRP H 3.555 . 5.310 2.806 2.721 2.955 . 0 0 "[ . 1 . 2]" 1
38 1 5 LYS HG2 1 6 TRP HD1 3.230 . 4.660 3.281 3.233 3.361 . 0 0 "[ . 1 . 2]" 1
39 1 5 LYS HG2 1 6 TRP HE3 3.650 . 5.500 4.438 4.359 4.501 . 0 0 "[ . 1 . 2]" 1
40 1 5 LYS HG2 1 31 VAL HA 2.580 . 3.360 3.517 3.482 3.575 0.215 14 0 "[ . 1 . 2]" 1
41 1 5 LYS HG3 1 6 TRP H 3.555 . 5.310 3.752 3.640 3.864 . 0 0 "[ . 1 . 2]" 1
42 1 5 LYS HG3 1 6 TRP HD1 3.230 . 4.660 4.822 4.800 4.857 0.197 20 0 "[ . 1 . 2]" 1
43 1 5 LYS HG3 1 6 TRP HE3 3.650 . 5.500 5.489 5.289 5.529 0.029 14 0 "[ . 1 . 2]" 1
44 1 5 LYS HG3 1 31 VAL HA 2.580 . 3.360 2.240 2.137 2.350 . 0 0 "[ . 1 . 2]" 1
45 1 6 TRP H 1 7 GLU H 2.285 . 2.770 2.976 2.903 3.042 0.272 19 0 "[ . 1 . 2]" 1
46 1 6 TRP H 1 30 CYS H 3.400 . 5.000 5.017 4.887 5.078 0.078 15 0 "[ . 1 . 2]" 1
47 1 6 TRP HA 1 29 VAL HB 2.255 . 2.710 2.863 2.815 2.902 0.192 2 0 "[ . 1 . 2]" 1
48 1 6 TRP HA 1 29 VAL QG 3.765 . 5.730 3.330 3.220 3.417 . 0 0 "[ . 1 . 2]" 1
49 1 6 TRP HA 1 30 CYS H 2.860 . 3.920 3.533 3.258 3.666 . 0 0 "[ . 1 . 2]" 1
50 1 6 TRP HB2 1 7 GLU H 3.400 . 5.000 4.118 4.060 4.173 . 0 0 "[ . 1 . 2]" 1
51 1 6 TRP HB3 1 7 GLU H 3.400 . 5.000 4.554 4.531 4.569 . 0 0 "[ . 1 . 2]" 1
52 1 6 TRP HD1 1 29 VAL QG 4.945 . 8.090 6.409 6.325 6.487 . 0 0 "[ . 1 . 2]" 1
53 1 6 TRP HE3 1 29 VAL HB 3.525 . 5.250 4.697 4.474 4.987 . 0 0 "[ . 1 . 2]" 1
54 1 6 TRP HE3 1 29 VAL MG1 3.295 . 4.790 4.533 4.289 4.757 . 0 0 "[ . 1 . 2]" 1
55 1 6 TRP HE3 1 29 VAL QG 2.890 . 3.980 3.877 3.734 3.998 0.018 6 0 "[ . 1 . 2]" 1
56 1 6 TRP HE3 1 29 VAL MG2 3.295 . 4.790 4.218 3.994 4.449 . 0 0 "[ . 1 . 2]" 1
57 1 7 GLU H 1 29 VAL HB 3.155 . 4.510 4.078 3.584 4.341 . 0 0 "[ . 1 . 2]" 1
58 1 7 GLU H 1 29 VAL MG1 4.165 . 6.530 4.457 4.145 4.703 . 0 0 "[ . 1 . 2]" 1
59 1 7 GLU H 1 29 VAL MG2 4.165 . 6.530 5.400 4.995 5.636 . 0 0 "[ . 1 . 2]" 1
60 1 7 GLU H 1 30 CYS H 2.550 . 3.300 3.177 3.029 3.393 0.093 1 0 "[ . 1 . 2]" 1
61 1 7 GLU H 1 30 CYS HB2 2.795 . 3.790 3.902 3.814 3.970 0.180 17 0 "[ . 1 . 2]" 1
62 1 8 TYR HA 1 29 VAL HA 2.210 . 2.620 2.667 2.261 2.785 0.165 15 0 "[ . 1 . 2]" 1
63 1 8 TYR HA 1 29 VAL HB 3.215 . 4.630 4.367 4.011 4.654 0.024 12 0 "[ . 1 . 2]" 1
64 1 8 TYR HA 1 29 VAL MG1 4.165 . 6.530 2.587 2.068 3.045 . 0 0 "[ . 1 . 2]" 1
65 1 8 TYR HA 1 29 VAL QG 3.530 . 5.260 2.575 2.066 3.021 . 0 0 "[ . 1 . 2]" 1
66 1 8 TYR HA 1 29 VAL MG2 4.165 . 6.530 4.868 4.588 5.060 . 0 0 "[ . 1 . 2]" 1
67 1 8 TYR HA 1 30 CYS H 3.400 . 5.000 4.649 4.415 5.025 0.025 2 0 "[ . 1 . 2]" 1
68 1 8 TYR QD 1 28 PHE QB 5.020 . 8.240 2.952 2.252 3.589 . 0 0 "[ . 1 . 2]" 1
69 1 8 TYR QD 1 29 VAL HA 4.720 . 7.640 4.204 3.595 4.789 . 0 0 "[ . 1 . 2]" 1
70 1 8 TYR QD 1 29 VAL MG1 4.895 . 7.990 2.879 1.801 3.703 . 0 0 "[ . 1 . 2]" 1
71 1 8 TYR QD 1 29 VAL QG 4.510 . 7.220 2.861 1.799 3.648 0.001 15 0 "[ . 1 . 2]" 1
72 1 8 TYR QD 1 29 VAL MG2 4.895 . 7.990 5.123 4.219 5.671 . 0 0 "[ . 1 . 2]" 1
73 1 8 TYR QE 1 11 VAL QG 5.775 . 9.750 6.247 2.447 8.929 . 0 0 "[ . 1 . 2]" 1
74 1 8 TYR QE 1 28 PHE QB 5.155 . 8.510 2.471 1.808 4.570 . 0 0 "[ . 1 . 2]" 1
75 1 8 TYR QE 1 29 VAL MG1 5.200 . 8.600 4.128 2.763 5.474 . 0 0 "[ . 1 . 2]" 1
76 1 8 TYR QE 1 29 VAL QG 4.870 . 7.940 4.039 2.739 5.248 . 0 0 "[ . 1 . 2]" 1
77 1 8 TYR QE 1 29 VAL MG2 5.200 . 8.600 5.848 4.489 6.739 . 0 0 "[ . 1 . 2]" 1
78 1 11 VAL HB 1 16 PHE HB2 2.735 . 3.670 3.355 1.936 3.921 0.251 7 0 "[ . 1 . 2]" 1
79 1 11 VAL HB 1 16 PHE QB 2.575 . 3.350 2.670 1.831 3.171 . 0 0 "[ . 1 . 2]" 1
80 1 11 VAL HB 1 16 PHE HB3 2.735 . 3.670 2.909 1.841 3.464 . 0 0 "[ . 1 . 2]" 1
81 1 11 VAL HB 1 16 PHE QD 4.290 . 6.780 4.060 1.799 5.183 0.001 13 0 "[ . 1 . 2]" 1
82 1 11 VAL QG 1 12 PRO HD2 4.295 . 6.790 3.276 1.806 4.158 . 0 0 "[ . 1 . 2]" 1
83 1 11 VAL QG 1 12 PRO QD 4.180 . 6.560 2.993 1.796 3.467 0.004 17 0 "[ . 1 . 2]" 1
84 1 11 VAL QG 1 12 PRO HD3 4.295 . 6.790 3.626 3.183 4.001 . 0 0 "[ . 1 . 2]" 1
85 1 11 VAL QG 1 16 PHE QD 5.445 . 9.090 3.322 1.816 4.504 . 0 0 "[ . 1 . 2]" 1
86 1 11 VAL QG 1 18 TYR H 4.710 . 7.620 5.222 3.969 6.890 . 0 0 "[ . 1 . 2]" 1
87 1 11 VAL QG 1 28 PHE QD 5.275 . 8.750 5.545 3.479 6.789 . 0 0 "[ . 1 . 2]" 1
88 1 12 PRO HA 1 13 ILE H 2.255 . 2.710 2.282 2.099 2.856 0.146 2 0 "[ . 1 . 2]" 1
89 1 12 PRO O 1 15 GLY H 1.900 . 2.000 2.043 1.921 2.136 0.136 2 0 "[ . 1 . 2]" 1
90 1 12 PRO O 1 15 GLY N 2.400 . 3.000 2.913 2.725 3.096 0.096 2 0 "[ . 1 . 2]" 1
91 1 13 ILE HA 1 15 GLY H 2.815 . 3.830 3.799 3.511 3.987 0.157 20 0 "[ . 1 . 2]" 1
92 1 17 VAL HA 1 18 TYR H 2.225 . 2.650 2.717 2.423 2.996 0.346 18 0 "[ . 1 . 2]" 1
93 1 17 VAL HA 1 18 TYR QD 4.720 . 7.640 4.195 2.873 5.904 . 0 0 "[ . 1 . 2]" 1
94 1 17 VAL HB 1 18 TYR H 2.180 . 2.560 2.521 1.770 2.841 0.281 15 0 "[ . 1 . 2]" 1
95 1 17 VAL HB 1 18 TYR QD 4.720 . 7.640 5.185 2.801 5.999 . 0 0 "[ . 1 . 2]" 1
96 1 17 VAL QG 1 18 TYR H 3.965 . 6.130 1.805 1.727 1.927 0.073 16 0 "[ . 1 . 2]" 1
97 1 17 VAL QG 1 18 TYR QD 5.425 . 9.050 3.910 1.958 5.100 . 0 0 "[ . 1 . 2]" 1
98 1 18 TYR QB 1 19 CYS H 3.065 . 4.330 2.958 2.438 3.739 . 0 0 "[ . 1 . 2]" 1
99 1 19 CYS H 1 25 CYS H 2.705 . 3.610 3.744 3.611 3.809 0.199 5 0 "[ . 1 . 2]" 1
100 1 19 CYS HB2 1 23 LEU H 3.400 . 5.000 4.180 3.732 4.564 . 0 0 "[ . 1 . 2]" 1
101 1 19 CYS HB2 1 23 LEU QB 2.755 . 3.710 3.012 2.298 3.442 . 0 0 "[ . 1 . 2]" 1
102 1 19 CYS HB2 1 23 LEU MD1 4.165 . 6.530 4.704 3.924 5.691 . 0 0 "[ . 1 . 2]" 1
103 1 19 CYS HB2 1 23 LEU QD 3.490 . 5.180 4.399 3.778 4.748 . 0 0 "[ . 1 . 2]" 1
104 1 19 CYS HB2 1 23 LEU MD2 4.165 . 6.530 5.382 4.746 5.796 . 0 0 "[ . 1 . 2]" 1
105 1 19 CYS HB3 1 23 LEU H 0.000 . 3.500 3.716 3.606 3.756 0.256 2 0 "[ . 1 . 2]" 1
106 1 19 CYS HB3 1 23 LEU HB3 2.615 . 3.430 3.034 2.752 3.329 . 0 0 "[ . 1 . 2]" 1
107 1 19 CYS HB3 1 23 LEU QD 3.460 . 5.120 3.187 2.785 3.739 . 0 0 "[ . 1 . 2]" 1
108 1 20 CYS HA 1 21 PRO HD2 2.315 . 2.830 2.854 2.813 2.917 0.087 15 0 "[ . 1 . 2]" 1
109 1 20 CYS HA 1 21 PRO HD3 2.315 . 2.830 2.073 2.016 2.111 . 0 0 "[ . 1 . 2]" 1
110 1 20 CYS QB 1 21 PRO HB3 4.090 . 6.380 5.426 5.301 5.483 . 0 0 "[ . 1 . 2]" 1
111 1 20 CYS QB 1 21 PRO QD 2.350 . 2.900 2.264 2.192 2.454 . 0 0 "[ . 1 . 2]" 1
112 1 20 CYS QB 1 21 PRO QG 4.435 . 7.070 4.136 4.072 4.279 . 0 0 "[ . 1 . 2]" 1
113 1 20 CYS QB 1 22 GLY H 4.000 4.000 5.000 5.138 5.111 5.162 0.162 16 0 "[ . 1 . 2]" 1
114 1 20 CYS QB 1 23 LEU QD 3.630 . 5.460 2.824 1.836 4.030 . 0 0 "[ . 1 . 2]" 1
115 1 20 CYS HB2 1 21 PRO HD2 3.005 . 4.210 3.697 3.554 4.032 . 0 0 "[ . 1 . 2]" 1
116 1 20 CYS HB2 1 21 PRO HD3 3.005 . 4.210 4.308 4.265 4.409 0.199 12 0 "[ . 1 . 2]" 1
117 1 20 CYS HB2 1 23 LEU MD1 4.615 . 7.430 3.037 1.853 6.033 . 0 0 "[ . 1 . 2]" 1
118 1 20 CYS HB2 1 23 LEU MD2 4.615 . 7.430 4.879 3.377 6.271 . 0 0 "[ . 1 . 2]" 1
119 1 20 CYS HB3 1 21 PRO HD2 3.005 . 4.210 2.351 2.249 2.553 . 0 0 "[ . 1 . 2]" 1
120 1 20 CYS HB3 1 21 PRO HD3 3.005 . 4.210 3.197 3.123 3.446 . 0 0 "[ . 1 . 2]" 1
121 1 20 CYS HB3 1 23 LEU MD1 4.615 . 7.430 4.388 3.353 6.177 . 0 0 "[ . 1 . 2]" 1
122 1 20 CYS HB3 1 23 LEU MD2 4.615 . 7.430 6.054 3.655 6.768 . 0 0 "[ . 1 . 2]" 1
123 1 20 CYS O 1 23 LEU H 1.900 . 2.000 1.913 1.837 2.042 0.042 15 0 "[ . 1 . 2]" 1
124 1 20 CYS O 1 23 LEU N 2.400 . 3.000 2.874 2.792 3.011 0.011 15 0 "[ . 1 . 2]" 1
125 1 21 PRO HA 1 22 GLY H 0.000 . 3.500 2.064 2.048 2.070 . 0 0 "[ . 1 . 2]" 1
126 1 21 PRO HB2 1 22 GLY H 3.500 3.500 5.000 4.085 4.065 4.117 . 0 0 "[ . 1 . 2]" 1
127 1 21 PRO HB3 1 22 GLY H 3.000 3.000 3.500 3.731 3.714 3.761 0.261 15 0 "[ . 1 . 2]" 1
128 1 22 GLY H 1 23 LEU H 2.365 . 2.930 2.564 2.457 2.629 . 0 0 "[ . 1 . 2]" 1
129 1 22 GLY H 1 24 ILE MG 4.165 . 6.530 4.262 3.889 4.518 . 0 0 "[ . 1 . 2]" 1
130 1 22 GLY HA2 1 23 LEU H 2.650 . 3.500 3.516 3.467 3.538 0.038 15 0 "[ . 1 . 2]" 1
131 1 22 GLY HA3 1 23 LEU H 2.650 . 3.500 2.947 2.840 3.063 . 0 0 "[ . 1 . 2]" 1
132 1 23 LEU H 1 24 ILE H 3.200 . 4.600 4.527 4.495 4.554 . 0 0 "[ . 1 . 2]" 1
133 1 23 LEU HA 1 24 ILE H 2.100 . 2.400 2.286 2.219 2.317 . 0 0 "[ . 1 . 2]" 1
134 1 23 LEU HA 1 31 VAL QG 4.215 . 6.630 4.487 4.206 4.751 . 0 0 "[ . 1 . 2]" 1
135 1 23 LEU QB 1 24 ILE H 2.645 . 3.490 2.758 2.679 2.942 . 0 0 "[ . 1 . 2]" 1
136 1 23 LEU QB 1 30 CYS HA 4.090 . 6.380 4.636 4.502 4.800 . 0 0 "[ . 1 . 2]" 1
137 1 23 LEU QB 1 30 CYS HB3 3.050 . 4.300 3.500 3.140 3.754 . 0 0 "[ . 1 . 2]" 1
138 1 23 LEU QD 1 24 ILE H 3.250 . 4.700 3.507 3.259 4.121 . 0 0 "[ . 1 . 2]" 1
139 1 23 LEU QD 1 30 CYS HB3 3.250 . 4.700 3.524 3.262 4.475 . 0 0 "[ . 1 . 2]" 1
140 1 23 LEU MD1 1 24 ILE H 3.605 . 5.410 4.729 3.313 4.937 . 0 0 "[ . 1 . 2]" 1
141 1 23 LEU MD1 1 30 CYS HB3 3.715 . 5.630 3.912 3.377 5.659 0.029 20 0 "[ . 1 . 2]" 1
142 1 23 LEU MD2 1 24 ILE H 3.605 . 5.410 3.694 3.451 4.844 . 0 0 "[ . 1 . 2]" 1
143 1 23 LEU MD2 1 30 CYS HB3 3.715 . 5.630 4.390 3.290 5.372 . 0 0 "[ . 1 . 2]" 1
144 1 24 ILE H 1 31 VAL H 2.270 . 2.740 2.623 2.474 2.753 0.013 7 0 "[ . 1 . 2]" 1
145 1 24 ILE H 1 31 VAL QG 3.860 . 5.920 3.106 2.945 3.251 . 0 0 "[ . 1 . 2]" 1
146 1 24 ILE H 1 31 VAL O 1.900 . 2.000 1.823 1.780 1.976 0.020 6 0 "[ . 1 . 2]" 1
147 1 24 ILE HA 1 25 CYS H 2.180 . 2.560 2.171 2.149 2.216 . 0 0 "[ . 1 . 2]" 1
148 1 24 ILE HB 1 25 CYS H 2.455 . 3.110 3.104 2.943 3.157 0.047 18 0 "[ . 1 . 2]" 1
149 1 24 ILE MG 1 25 CYS H 3.310 . 4.820 3.770 3.696 3.825 . 0 0 "[ . 1 . 2]" 1
150 1 24 ILE N 1 31 VAL O 2.400 . 3.000 2.793 2.747 2.941 . 0 0 "[ . 1 . 2]" 1
151 1 25 CYS H 1 26 GLY H 3.400 . 5.000 4.613 4.577 4.635 . 0 0 "[ . 1 . 2]" 1
152 1 25 CYS HA 1 26 GLY H 2.100 . 2.400 2.209 2.174 2.254 . 0 0 "[ . 1 . 2]" 1
153 1 25 CYS HA 1 30 CYS HA 2.250 . 2.700 1.839 1.615 2.210 0.185 15 0 "[ . 1 . 2]" 1
154 1 25 CYS QB 1 26 GLY H 3.130 . 4.460 3.292 2.736 3.687 . 0 0 "[ . 1 . 2]" 1
155 1 25 CYS HB2 1 26 GLY H 3.370 . 4.940 4.113 3.908 4.241 . 0 0 "[ . 1 . 2]" 1
156 1 25 CYS HB3 1 26 GLY H 3.370 . 4.940 3.543 2.794 4.130 . 0 0 "[ . 1 . 2]" 1
157 1 26 GLY H 1 29 VAL H 2.600 . 3.400 2.939 2.838 3.041 . 0 0 "[ . 1 . 2]" 1
158 1 26 GLY H 1 29 VAL O 1.900 . 2.000 1.775 1.724 1.880 0.076 3 0 "[ . 1 . 2]" 1
159 1 26 GLY H 1 30 CYS HA 2.650 . 3.500 2.816 2.595 3.141 . 0 0 "[ . 1 . 2]" 1
160 1 26 GLY H 1 31 VAL H 3.400 . 5.000 4.395 4.215 4.665 . 0 0 "[ . 1 . 2]" 1
161 1 26 GLY H 1 31 VAL MG1 3.220 . 4.640 4.194 3.681 4.641 0.001 1 0 "[ . 1 . 2]" 1
162 1 26 GLY H 1 31 VAL QG 3.050 . 4.300 3.681 3.341 4.073 . 0 0 "[ . 1 . 2]" 1
163 1 26 GLY H 1 31 VAL MG2 3.220 . 4.640 4.080 3.767 4.514 . 0 0 "[ . 1 . 2]" 1
164 1 26 GLY HA2 1 31 VAL MG1 3.520 . 5.240 5.200 5.037 5.284 0.044 14 0 "[ . 1 . 2]" 1
165 1 26 GLY HA2 1 31 VAL MG2 3.520 . 5.240 4.533 4.252 4.896 . 0 0 "[ . 1 . 2]" 1
166 1 26 GLY HA3 1 31 VAL MG1 3.520 . 5.240 3.723 3.547 3.877 . 0 0 "[ . 1 . 2]" 1
167 1 26 GLY HA3 1 31 VAL MG2 3.520 . 5.240 3.378 3.052 3.687 . 0 0 "[ . 1 . 2]" 1
168 1 26 GLY N 1 29 VAL O 2.400 . 3.000 2.714 2.670 2.751 . 0 0 "[ . 1 . 2]" 1
169 1 27 PRO HA 1 28 PHE H 2.150 . 2.500 2.563 2.487 2.624 0.124 14 0 "[ . 1 . 2]" 1
170 1 27 PRO HA 1 29 VAL H 3.060 . 4.320 4.098 4.055 4.168 . 0 0 "[ . 1 . 2]" 1
171 1 27 PRO QD 1 28 PHE H 3.400 . 5.000 4.138 3.891 4.353 . 0 0 "[ . 1 . 2]" 1
172 1 27 PRO QD 1 29 VAL H 2.865 . 3.930 3.408 2.952 3.803 . 0 0 "[ . 1 . 2]" 1
173 1 27 PRO QG 1 29 VAL H 3.395 . 4.990 3.894 3.379 4.744 . 0 0 "[ . 1 . 2]" 1
174 1 27 PRO HG2 1 29 VAL H 3.650 . 5.500 4.050 3.441 5.165 . 0 0 "[ . 1 . 2]" 1
175 1 27 PRO HG3 1 29 VAL H 3.650 . 5.500 5.264 4.927 5.529 0.029 12 0 "[ . 1 . 2]" 1
176 1 28 PHE H 1 28 PHE HA 2.115 . 2.430 2.254 2.252 2.258 . 0 0 "[ . 1 . 2]" 1
177 1 28 PHE H 1 29 VAL H 2.150 . 2.500 2.576 2.552 2.599 0.099 15 0 "[ . 1 . 2]" 1
178 1 28 PHE HA 1 29 VAL H 2.650 . 3.500 3.053 2.972 3.102 . 0 0 "[ . 1 . 2]" 1
179 1 28 PHE QB 1 29 VAL H 4.000 4.000 5.000 3.696 3.657 3.754 0.343 4 0 "[ . 1 . 2]" 1
180 1 28 PHE QB 1 29 VAL QG 4.995 . 8.190 3.098 3.003 3.181 . 0 0 "[ . 1 . 2]" 1
181 1 29 VAL H 1 30 CYS H 3.465 . 5.130 4.288 4.136 4.331 . 0 0 "[ . 1 . 2]" 1
182 1 29 VAL HA 1 30 CYS H 2.250 . 2.700 2.468 2.329 2.870 0.170 6 0 "[ . 1 . 2]" 1
183 1 29 VAL HB 1 30 CYS H 2.400 . 3.000 2.351 1.682 2.589 0.118 6 0 "[ . 1 . 2]" 1
184 1 29 VAL MG1 1 30 CYS H 3.405 . 5.010 3.645 3.426 3.740 . 0 0 "[ . 1 . 2]" 1
185 1 29 VAL MG2 1 30 CYS H 3.405 . 5.010 3.379 2.552 3.615 . 0 0 "[ . 1 . 2]" 1
186 1 30 CYS HA 1 31 VAL H 2.535 . 3.270 2.349 2.309 2.388 . 0 0 "[ . 1 . 2]" 1
187 1 30 CYS HA 1 31 VAL QG 4.355 . 6.910 3.278 3.218 3.344 . 0 0 "[ . 1 . 2]" 1
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