NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372989 |
1dmd   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dmd
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 157
_Distance_constraint_stats_list.Viol_count 570
_Distance_constraint_stats_list.Viol_total 1031.306
_Distance_constraint_stats_list.Viol_max 0.598
_Distance_constraint_stats_list.Viol_rms 0.0642
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0203
_Distance_constraint_stats_list.Viol_average_violations_only 0.1005
_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 SER 0.129 0.072 13 0 "[ . 1 . ]"
1 2 PRO 2.041 0.133 3 0 "[ . 1 . ]"
1 3 CYS 3.838 0.143 2 0 "[ . 1 . ]"
1 4 GLN 2.546 0.143 2 0 "[ . 1 . ]"
1 5 LYS 1.181 0.069 5 0 "[ . 1 . ]"
1 6 CYS 5.212 0.133 9 0 "[ . 1 . ]"
1 7 THR 5.271 0.275 9 0 "[ . 1 . ]"
1 8 SER 0.081 0.028 12 0 "[ . 1 . ]"
1 9 GLY 4.281 0.275 9 0 "[ . 1 . ]"
1 10 CYS 0.041 0.031 9 0 "[ . 1 . ]"
1 11 LYS 1.296 0.116 6 0 "[ . 1 . ]"
1 12 CYS 8.451 0.317 9 0 "[ . 1 . ]"
1 13 ALA 0.287 0.034 5 0 "[ . 1 . ]"
1 14 THR 0.106 0.025 17 0 "[ . 1 . ]"
1 15 LYS 0.854 0.064 2 0 "[ . 1 . ]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . ]"
1 18 CYS 5.778 0.193 9 0 "[ . 1 . ]"
1 19 SER 2.688 0.193 9 0 "[ . 1 . ]"
1 20 LYS 0.493 0.088 7 0 "[ . 1 . ]"
1 21 THR 2.869 0.192 18 0 "[ . 1 . ]"
1 22 CYS 13.350 0.598 7 11 "[** *- +* 1*** * * ]"
1 23 THR 3.379 0.139 7 0 "[ . 1 . ]"
1 24 LYS 3.235 0.139 7 0 "[ . 1 . ]"
1 25 PRO 4.994 0.315 7 0 "[ . 1 . ]"
1 26 CYS 0.856 0.063 11 0 "[ . 1 . ]"
1 27 SER 0.000 0.000 . 0 "[ . 1 . ]"
1 28 CYS 5.042 0.315 7 0 "[ . 1 . ]"
1 29 CYS 9.613 0.263 6 0 "[ . 1 . ]"
1 30 PRO 2.411 0.212 6 0 "[ . 1 . ]"
1 31 LYS 0.007 0.007 15 0 "[ . 1 . ]"
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 SER H1 1 1 SER QB 1.800 . 3.400 3.034 2.283 3.472 0.072 13 0 "[ . 1 . ]" 1
2 1 1 SER HA 1 2 PRO QG 1.800 . 3.700 3.616 3.591 3.632 . 0 0 "[ . 1 . ]" 1
3 1 2 PRO HA 1 3 CYS H 1.800 . 2.700 2.115 2.008 2.201 . 0 0 "[ . 1 . ]" 1
4 1 2 PRO HA 1 6 CYS HB2 1.800 . 3.600 3.463 2.937 3.639 0.039 2 0 "[ . 1 . ]" 1
5 1 2 PRO HA 1 6 CYS HB3 1.800 . 3.600 3.564 3.100 3.733 0.133 3 0 "[ . 1 . ]" 1
6 1 2 PRO HA 1 26 CYS HA 1.800 . 4.500 3.583 3.275 3.965 . 0 0 "[ . 1 . ]" 1
7 1 2 PRO HA 1 26 CYS HB3 1.800 . 3.200 1.756 1.737 1.783 0.063 11 0 "[ . 1 . ]" 1
8 1 2 PRO QB 1 3 CYS H 1.800 . 4.600 3.024 2.791 3.260 . 0 0 "[ . 1 . ]" 1
9 1 2 PRO QG 1 28 CYS H 1.800 . 4.600 3.911 3.884 3.938 . 0 0 "[ . 1 . ]" 1
10 1 3 CYS H 1 3 CYS HB2 1.800 . 3.600 3.576 3.547 3.604 0.004 14 0 "[ . 1 . ]" 1
11 1 3 CYS H 1 3 CYS HB3 1.800 . 2.700 2.723 2.696 2.740 0.040 16 0 "[ . 1 . ]" 1
12 1 3 CYS H 1 4 GLN H 1.800 . 4.500 4.455 4.405 4.506 0.006 18 0 "[ . 1 . ]" 1
13 1 3 CYS H 1 6 CYS H 1.800 . 4.500 4.065 3.855 4.228 . 0 0 "[ . 1 . ]" 1
14 1 3 CYS H 1 6 CYS HB2 1.800 . 3.200 2.527 2.415 2.601 . 0 0 "[ . 1 . ]" 1
15 1 3 CYS H 1 6 CYS HB3 1.800 . 3.600 3.647 3.626 3.663 0.063 4 0 "[ . 1 . ]" 1
16 1 3 CYS HA 1 4 GLN H 1.800 . 3.200 2.726 2.654 2.809 . 0 0 "[ . 1 . ]" 1
17 1 3 CYS HA 1 4 GLN HA 1.800 . 4.500 4.346 4.317 4.376 . 0 0 "[ . 1 . ]" 1
18 1 3 CYS HB2 1 4 GLN H 1.800 . 2.700 1.809 1.780 1.839 0.020 8 0 "[ . 1 . ]" 1
19 1 3 CYS HB2 1 5 LYS H 1.800 . 3.600 3.323 3.163 3.417 . 0 0 "[ . 1 . ]" 1
20 1 3 CYS HB3 1 4 GLN H 1.800 . 3.200 3.333 3.318 3.343 0.143 2 0 "[ . 1 . ]" 1
21 1 3 CYS HB3 1 5 LYS H 1.800 . 4.500 4.466 4.365 4.518 0.018 13 0 "[ . 1 . ]" 1
22 1 4 GLN H 1 4 GLN QB 1.800 . 3.700 2.580 2.218 2.874 . 0 0 "[ . 1 . ]" 1
23 1 4 GLN H 1 4 GLN QG 1.800 . 4.200 2.234 1.736 3.920 0.064 1 0 "[ . 1 . ]" 1
24 1 4 GLN H 1 5 LYS H 1.800 . 3.200 2.842 2.658 2.947 . 0 0 "[ . 1 . ]" 1
25 1 4 GLN HA 1 5 LYS H 1.800 . 3.600 3.125 3.040 3.211 . 0 0 "[ . 1 . ]" 1
26 1 4 GLN QB 1 5 LYS H 1.800 . 4.200 3.845 3.568 3.948 . 0 0 "[ . 1 . ]" 1
27 1 4 GLN QG 1 5 LYS H 1.800 . 4.600 3.471 2.936 4.175 . 0 0 "[ . 1 . ]" 1
28 1 5 LYS H 1 5 LYS QB 1.800 . 3.700 2.558 2.474 2.633 . 0 0 "[ . 1 . ]" 1
29 1 5 LYS H 1 5 LYS QG 1.800 . 4.200 3.638 3.386 3.834 . 0 0 "[ . 1 . ]" 1
30 1 5 LYS H 1 6 CYS H 1.800 . 2.700 1.819 1.776 1.895 0.024 13 0 "[ . 1 . ]" 1
31 1 5 LYS H 1 6 CYS HB2 1.800 . 4.500 3.218 3.086 3.326 . 0 0 "[ . 1 . ]" 1
32 1 5 LYS H 1 7 THR H 1.800 . 3.600 3.647 3.628 3.669 0.069 5 0 "[ . 1 . ]" 1
33 1 5 LYS HA 1 6 CYS H 1.800 . 3.200 3.194 3.132 3.227 0.027 1 0 "[ . 1 . ]" 1
34 1 5 LYS QB 1 6 CYS H 1.800 . 3.700 3.439 3.390 3.495 . 0 0 "[ . 1 . ]" 1
35 1 6 CYS H 1 6 CYS HB2 1.800 . 2.700 2.139 2.087 2.176 . 0 0 "[ . 1 . ]" 1
36 1 6 CYS H 1 6 CYS HB3 1.800 . 3.200 3.286 3.250 3.333 0.133 9 0 "[ . 1 . ]" 1
37 1 6 CYS H 1 7 THR H 1.800 . 4.500 2.096 2.064 2.175 . 0 0 "[ . 1 . ]" 1
38 1 6 CYS HA 1 7 THR H 1.800 . 3.600 3.513 3.449 3.553 . 0 0 "[ . 1 . ]" 1
39 1 6 CYS HA 1 10 CYS HA 1.800 . 3.200 2.105 2.032 2.217 . 0 0 "[ . 1 . ]" 1
40 1 6 CYS HA 1 11 LYS H 1.800 . 3.600 3.672 3.621 3.716 0.116 6 0 "[ . 1 . ]" 1
41 1 6 CYS HB2 1 7 THR H 1.800 . 3.600 3.173 3.037 3.353 . 0 0 "[ . 1 . ]" 1
42 1 7 THR H 1 7 THR HB 1.800 . 2.700 2.576 2.483 2.771 0.071 17 0 "[ . 1 . ]" 1
43 1 7 THR H 1 7 THR HG1 1.800 . 4.700 2.673 1.872 3.344 . 0 0 "[ . 1 . ]" 1
44 1 7 THR H 1 8 SER H 1.800 . 3.600 3.538 3.396 3.628 0.028 12 0 "[ . 1 . ]" 1
45 1 7 THR HA 1 8 SER H 1.800 . 3.600 3.486 3.450 3.524 . 0 0 "[ . 1 . ]" 1
46 1 7 THR HA 1 9 GLY H 1.800 . 3.600 3.838 3.808 3.875 0.275 9 0 "[ . 1 . ]" 1
47 1 7 THR HG1 1 8 SER H 1.800 . 4.600 2.138 1.843 2.629 . 0 0 "[ . 1 . ]" 1
48 1 8 SER H 1 9 GLY H 1.800 . 3.200 2.816 2.762 2.872 . 0 0 "[ . 1 . ]" 1
49 1 8 SER HA 1 9 GLY H 1.800 . 3.200 3.001 2.952 3.050 . 0 0 "[ . 1 . ]" 1
50 1 8 SER QB 1 9 GLY H 1.800 . 5.500 3.986 3.753 4.067 . 0 0 "[ . 1 . ]" 1
51 1 9 GLY H 1 10 CYS H 1.800 . 3.600 2.369 2.013 2.800 . 0 0 "[ . 1 . ]" 1
52 1 9 GLY QA 1 10 CYS H 1.800 . 3.700 2.850 2.684 2.955 . 0 0 "[ . 1 . ]" 1
53 1 10 CYS H 1 10 CYS QB 1.800 . 3.700 2.327 2.304 2.352 . 0 0 "[ . 1 . ]" 1
54 1 10 CYS HA 1 11 LYS H 1.800 . 2.700 2.196 2.176 2.233 . 0 0 "[ . 1 . ]" 1
55 1 10 CYS HA 1 12 CYS H 1.800 . 3.600 3.529 3.424 3.631 0.031 9 0 "[ . 1 . ]" 1
56 1 11 LYS H 1 12 CYS H 1.800 . 2.700 2.423 2.310 2.537 . 0 0 "[ . 1 . ]" 1
57 1 11 LYS HA 1 12 CYS H 1.800 . 3.600 3.391 3.313 3.476 . 0 0 "[ . 1 . ]" 1
58 1 12 CYS H 1 12 CYS HB2 1.800 . 2.700 2.733 2.708 2.756 0.056 18 0 "[ . 1 . ]" 1
59 1 12 CYS H 1 12 CYS HB3 1.800 . 3.200 3.505 3.496 3.517 0.317 9 0 "[ . 1 . ]" 1
60 1 12 CYS HA 1 13 ALA H 1.800 . 2.700 2.183 2.169 2.193 . 0 0 "[ . 1 . ]" 1
61 1 12 CYS HB2 1 18 CYS H 1.800 . 4.500 4.534 4.477 4.557 0.057 4 0 "[ . 1 . ]" 1
62 1 12 CYS HB2 1 18 CYS HA 1.800 . 3.600 3.644 3.614 3.673 0.073 17 0 "[ . 1 . ]" 1
63 1 12 CYS HB2 1 29 CYS HA 1.800 . 3.200 3.230 3.155 3.260 0.060 2 0 "[ . 1 . ]" 1
64 1 12 CYS HB2 1 30 PRO QD 1.800 . 4.200 3.015 2.708 3.183 . 0 0 "[ . 1 . ]" 1
65 1 12 CYS HB3 1 13 ALA H 1.800 . 3.600 3.608 3.529 3.634 0.034 5 0 "[ . 1 . ]" 1
66 1 12 CYS HB3 1 18 CYS H 1.800 . 3.600 2.869 2.817 2.945 . 0 0 "[ . 1 . ]" 1
67 1 12 CYS HB3 1 18 CYS HA 1.800 . 3.200 2.455 2.366 2.532 . 0 0 "[ . 1 . ]" 1
68 1 12 CYS HB3 1 30 PRO QD 1.800 . 4.200 3.555 3.366 3.674 . 0 0 "[ . 1 . ]" 1
69 1 13 ALA H 1 13 ALA MB 1.800 . 3.700 2.223 2.134 2.340 . 0 0 "[ . 1 . ]" 1
70 1 13 ALA H 1 14 THR H 1.800 . 2.700 2.132 1.960 2.240 . 0 0 "[ . 1 . ]" 1
71 1 13 ALA H 1 17 GLU QB 1.800 . 4.600 2.215 1.900 3.136 . 0 0 "[ . 1 . ]" 1
72 1 13 ALA HA 1 14 THR H 1.800 . 3.600 3.440 3.426 3.461 . 0 0 "[ . 1 . ]" 1
73 1 13 ALA MB 1 14 THR H 1.800 . 3.700 2.894 2.798 2.966 . 0 0 "[ . 1 . ]" 1
74 1 14 THR H 1 14 THR HB 1.800 . 4.200 3.516 2.907 4.011 . 0 0 "[ . 1 . ]" 1
75 1 14 THR H 1 15 LYS H 1.800 . 4.500 4.367 4.329 4.410 . 0 0 "[ . 1 . ]" 1
76 1 14 THR H 1 17 GLU QB 1.800 . 3.700 2.694 2.323 2.880 . 0 0 "[ . 1 . ]" 1
77 1 14 THR H 1 17 GLU QG 1.800 . 4.200 2.611 2.094 3.261 . 0 0 "[ . 1 . ]" 1
78 1 14 THR H 1 18 CYS H 1.800 . 4.500 3.769 3.567 4.043 . 0 0 "[ . 1 . ]" 1
79 1 14 THR HA 1 15 LYS H 1.800 . 2.700 2.623 2.329 2.725 0.025 17 0 "[ . 1 . ]" 1
80 1 14 THR HA 1 15 LYS HA 1.800 . 4.500 4.377 4.370 4.394 . 0 0 "[ . 1 . ]" 1
81 1 14 THR HB 1 15 LYS H 1.800 . 4.600 2.794 1.979 3.878 . 0 0 "[ . 1 . ]" 1
82 1 15 LYS H 1 15 LYS QB 1.800 . 3.700 2.513 2.066 2.802 . 0 0 "[ . 1 . ]" 1
83 1 15 LYS H 1 15 LYS QG 1.800 . 3.700 2.278 1.808 3.392 . 0 0 "[ . 1 . ]" 1
84 1 15 LYS H 1 16 GLU H 1.800 . 3.200 2.621 2.457 2.947 . 0 0 "[ . 1 . ]" 1
85 1 15 LYS HA 1 16 GLU H 1.800 . 3.600 3.470 3.404 3.557 . 0 0 "[ . 1 . ]" 1
86 1 15 LYS HA 1 18 CYS HA 1.800 . 4.500 4.542 4.514 4.564 0.064 2 0 "[ . 1 . ]" 1
87 1 15 LYS HA 1 18 CYS HB2 1.800 . 3.200 2.216 2.041 2.446 . 0 0 "[ . 1 . ]" 1
88 1 15 LYS HA 1 18 CYS HB3 1.800 . 2.700 2.217 1.958 2.502 . 0 0 "[ . 1 . ]" 1
89 1 16 GLU H 1 16 GLU QB 1.800 . 3.700 2.178 2.064 2.478 . 0 0 "[ . 1 . ]" 1
90 1 16 GLU H 1 16 GLU QG 1.800 . 4.600 3.329 2.208 3.965 . 0 0 "[ . 1 . ]" 1
91 1 16 GLU H 1 17 GLU H 1.800 . 3.200 2.716 2.535 2.998 . 0 0 "[ . 1 . ]" 1
92 1 16 GLU QB 1 17 GLU H 1.800 . 3.700 2.538 2.259 3.163 . 0 0 "[ . 1 . ]" 1
93 1 17 GLU H 1 17 GLU QB 1.800 . 3.700 2.632 2.336 2.768 . 0 0 "[ . 1 . ]" 1
94 1 17 GLU H 1 17 GLU QG 1.800 . 3.700 2.042 1.828 3.322 . 0 0 "[ . 1 . ]" 1
95 1 17 GLU H 1 18 CYS H 1.800 . 3.200 2.349 1.858 2.551 . 0 0 "[ . 1 . ]" 1
96 1 17 GLU HA 1 18 CYS H 1.800 . 3.600 3.463 3.421 3.524 . 0 0 "[ . 1 . ]" 1
97 1 17 GLU QB 1 18 CYS H 1.800 . 3.700 2.925 2.664 3.194 . 0 0 "[ . 1 . ]" 1
98 1 17 GLU QG 1 18 CYS H 1.800 . 4.200 3.697 2.883 3.844 . 0 0 "[ . 1 . ]" 1
99 1 18 CYS H 1 18 CYS HB2 1.800 . 2.700 2.355 2.284 2.436 . 0 0 "[ . 1 . ]" 1
100 1 18 CYS H 1 18 CYS HB3 1.800 . 2.700 2.702 2.670 2.731 0.031 12 0 "[ . 1 . ]" 1
101 1 18 CYS H 1 19 SER H 1.800 . 3.200 2.571 2.486 2.713 . 0 0 "[ . 1 . ]" 1
102 1 18 CYS HA 1 19 SER H 1.800 . 3.600 3.471 3.442 3.511 . 0 0 "[ . 1 . ]" 1
103 1 18 CYS HA 1 21 THR H 1.800 . 3.600 3.379 3.008 3.552 . 0 0 "[ . 1 . ]" 1
104 1 18 CYS HA 1 21 THR HG1 1.800 . 4.600 2.787 2.201 3.479 . 0 0 "[ . 1 . ]" 1
105 1 18 CYS HA 1 22 CYS H 1.800 . 3.600 3.628 3.373 3.672 0.072 9 0 "[ . 1 . ]" 1
106 1 18 CYS HB2 1 19 SER H 1.800 . 3.600 3.749 3.725 3.793 0.193 9 0 "[ . 1 . ]" 1
107 1 18 CYS HB3 1 19 SER H 1.800 . 3.200 2.694 2.510 2.780 . 0 0 "[ . 1 . ]" 1
108 1 19 SER H 1 19 SER QB 1.800 . 3.700 2.219 2.079 2.619 . 0 0 "[ . 1 . ]" 1
109 1 19 SER H 1 20 LYS H 1.800 . 3.200 2.591 2.307 2.755 . 0 0 "[ . 1 . ]" 1
110 1 19 SER H 1 20 LYS QB 1.800 . 4.500 4.098 3.892 4.172 . 0 0 "[ . 1 . ]" 1
111 1 19 SER QB 1 20 LYS H 1.800 . 3.700 3.321 3.116 3.446 . 0 0 "[ . 1 . ]" 1
112 1 20 LYS H 1 20 LYS QG 1.800 . 4.200 3.864 3.776 3.918 . 0 0 "[ . 1 . ]" 1
113 1 20 LYS H 1 21 THR H 1.800 . 2.700 2.329 1.961 2.709 0.009 7 0 "[ . 1 . ]" 1
114 1 20 LYS HA 1 21 THR H 1.800 . 3.600 3.558 3.308 3.608 0.008 4 0 "[ . 1 . ]" 1
115 1 20 LYS HA 1 22 CYS H 1.800 . 4.500 4.519 4.405 4.588 0.088 7 0 "[ . 1 . ]" 1
116 1 21 THR H 1 22 CYS H 1.800 . 3.200 2.060 1.813 2.250 . 0 0 "[ . 1 . ]" 1
117 1 21 THR HA 1 22 CYS H 1.800 . 3.200 3.357 3.335 3.392 0.192 18 0 "[ . 1 . ]" 1
118 1 21 THR HB 1 22 CYS H 1.800 . 4.600 4.099 2.951 4.394 . 0 0 "[ . 1 . ]" 1
119 1 22 CYS H 1 22 CYS QB 1.800 . 2.700 3.210 3.105 3.298 0.598 7 11 "[** *- +* 1*** * * ]" 1
120 1 22 CYS HA 1 23 THR H 1.800 . 2.700 2.650 2.193 2.748 0.048 18 0 "[ . 1 . ]" 1
121 1 22 CYS QB 1 23 THR H 1.800 . 3.200 2.211 2.050 3.245 0.045 7 0 "[ . 1 . ]" 1
122 1 22 CYS QB 1 24 LYS H 1.800 . 3.200 2.274 2.194 2.380 . 0 0 "[ . 1 . ]" 1
123 1 23 THR H 1 23 THR HB 1.800 . 3.600 2.722 2.584 2.968 . 0 0 "[ . 1 . ]" 1
124 1 23 THR H 1 23 THR HG1 1.800 . 4.200 2.689 2.206 3.162 . 0 0 "[ . 1 . ]" 1
125 1 23 THR H 1 24 LYS H 1.800 . 3.200 1.895 1.791 2.638 0.009 13 0 "[ . 1 . ]" 1
126 1 23 THR HA 1 24 LYS H 1.800 . 3.200 3.322 3.311 3.339 0.139 7 0 "[ . 1 . ]" 1
127 1 23 THR HB 1 24 LYS H 1.800 . 3.200 3.257 3.244 3.279 0.079 13 0 "[ . 1 . ]" 1
128 1 23 THR HG1 1 24 LYS H 1.800 . 4.600 3.674 3.549 3.783 . 0 0 "[ . 1 . ]" 1
129 1 24 LYS HA 1 25 PRO QD 1.800 . 3.700 2.127 2.010 2.215 . 0 0 "[ . 1 . ]" 1
130 1 25 PRO HA 1 26 CYS H 1.800 . 2.700 2.177 2.133 2.233 . 0 0 "[ . 1 . ]" 1
131 1 25 PRO HA 1 28 CYS H 1.800 . 4.500 4.777 4.745 4.815 0.315 7 0 "[ . 1 . ]" 1
132 1 25 PRO HA 1 29 CYS H 1.800 . 4.500 3.829 3.718 3.944 . 0 0 "[ . 1 . ]" 1
133 1 26 CYS H 1 26 CYS HB2 1.800 . 3.200 2.269 2.213 2.320 . 0 0 "[ . 1 . ]" 1
134 1 26 CYS H 1 26 CYS HB3 1.800 . 3.600 3.525 3.498 3.544 . 0 0 "[ . 1 . ]" 1
135 1 26 CYS H 1 29 CYS H 1.800 . 3.600 3.317 3.265 3.385 . 0 0 "[ . 1 . ]" 1
136 1 26 CYS H 1 29 CYS HB2 1.800 . 3.200 3.076 2.961 3.216 0.016 7 0 "[ . 1 . ]" 1
137 1 26 CYS HA 1 27 SER H 1.800 . 3.200 2.884 2.842 2.926 . 0 0 "[ . 1 . ]" 1
138 1 26 CYS HB2 1 27 SER H 1.800 . 3.600 3.210 3.072 3.290 . 0 0 "[ . 1 . ]" 1
139 1 26 CYS HB2 1 28 CYS H 1.800 . 3.600 2.871 2.756 2.936 . 0 0 "[ . 1 . ]" 1
140 1 26 CYS HB2 1 29 CYS H 1.800 . 4.500 2.854 2.775 3.005 . 0 0 "[ . 1 . ]" 1
141 1 26 CYS HB3 1 27 SER H 1.800 . 3.600 1.858 1.809 1.922 . 0 0 "[ . 1 . ]" 1
142 1 26 CYS HB3 1 28 CYS H 1.800 . 3.200 3.169 3.094 3.216 0.016 7 0 "[ . 1 . ]" 1
143 1 26 CYS HB3 1 29 CYS H 1.800 . 4.500 4.040 3.920 4.283 . 0 0 "[ . 1 . ]" 1
144 1 27 SER H 1 27 SER QB 1.800 . 3.700 2.385 2.253 2.666 . 0 0 "[ . 1 . ]" 1
145 1 27 SER H 1 28 CYS H 1.800 . 3.200 2.914 2.843 2.986 . 0 0 "[ . 1 . ]" 1
146 1 27 SER HA 1 28 CYS H 1.800 . 3.600 3.108 3.067 3.172 . 0 0 "[ . 1 . ]" 1
147 1 28 CYS H 1 29 CYS H 1.800 . 2.700 1.888 1.839 1.935 . 0 0 "[ . 1 . ]" 1
148 1 28 CYS HA 1 29 CYS H 1.800 . 3.600 3.555 3.521 3.571 . 0 0 "[ . 1 . ]" 1
149 1 29 CYS H 1 29 CYS HB2 1.800 . 2.700 2.814 2.728 2.858 0.158 16 0 "[ . 1 . ]" 1
150 1 29 CYS H 1 29 CYS HB3 1.800 . 3.200 3.452 3.440 3.463 0.263 6 0 "[ . 1 . ]" 1
151 1 29 CYS HA 1 30 PRO HA 1.800 . 4.500 4.476 4.460 4.490 . 0 0 "[ . 1 . ]" 1
152 1 29 CYS HA 1 30 PRO QD 1.800 . 3.700 2.807 2.712 2.958 . 0 0 "[ . 1 . ]" 1
153 1 29 CYS HB2 1 30 PRO QD 1.800 . 5.500 1.666 1.588 1.701 0.212 6 0 "[ . 1 . ]" 1
154 1 29 CYS HB2 1 30 PRO QG 1.800 . 3.700 3.504 3.484 3.535 . 0 0 "[ . 1 . ]" 1
155 1 30 PRO HA 1 31 LYS H 1.800 . 2.700 2.455 2.240 2.707 0.007 15 0 "[ . 1 . ]" 1
156 1 30 PRO QB 1 31 LYS H 1.800 . 3.700 2.623 2.041 3.136 . 0 0 "[ . 1 . ]" 1
157 1 31 LYS H 1 31 LYS QB 1.800 . 3.700 2.612 2.208 3.243 . 0 0 "[ . 1 . ]" 1
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