NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
412218 |
2b68   |
6849 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2b68
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 319
_Distance_constraint_stats_list.Viol_count 337
_Distance_constraint_stats_list.Viol_total 252.424
_Distance_constraint_stats_list.Viol_max 0.277
_Distance_constraint_stats_list.Viol_rms 0.0280
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0079
_Distance_constraint_stats_list.Viol_average_violations_only 0.0749
_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 GLY 0.000 0.000 . 0 "[ . 1]"
1 2 PHE 1.061 0.136 3 0 "[ . 1]"
1 3 GLY 0.304 0.116 6 0 "[ . 1]"
1 4 CYS 0.429 0.095 4 0 "[ . 1]"
1 5 PRO 0.000 0.000 . 0 "[ . 1]"
1 6 GLY 0.967 0.151 3 0 "[ . 1]"
1 7 ASN 1.079 0.151 3 0 "[ . 1]"
1 8 GLN 0.087 0.038 7 0 "[ . 1]"
1 9 LEU 1.428 0.111 9 0 "[ . 1]"
1 10 LYS 0.743 0.081 6 0 "[ . 1]"
1 11 CYS 1.785 0.177 8 0 "[ . 1]"
1 12 ASN 2.251 0.144 1 0 "[ . 1]"
1 13 ASN 1.252 0.119 8 0 "[ . 1]"
1 14 HIS 1.742 0.133 6 0 "[ . 1]"
1 15 CYS 1.677 0.177 8 0 "[ . 1]"
1 16 LYS 0.835 0.096 6 0 "[ . 1]"
1 17 SER 1.313 0.095 6 0 "[ . 1]"
1 18 ILE 2.281 0.137 10 0 "[ . 1]"
1 19 SER 1.846 0.137 10 0 "[ . 1]"
1 20 CYS 0.091 0.025 1 0 "[ . 1]"
1 21 ARG 1.660 0.151 2 0 "[ . 1]"
1 22 ALA 2.422 0.151 2 0 "[ . 1]"
1 23 GLY 0.037 0.018 3 0 "[ . 1]"
1 24 TYR 3.561 0.159 7 0 "[ . 1]"
1 25 CYS 0.002 0.002 2 0 "[ . 1]"
1 26 ASP 0.049 0.049 8 0 "[ . 1]"
1 27 ALA 2.763 0.161 8 0 "[ . 1]"
1 28 ALA 0.000 0.000 . 0 "[ . 1]"
1 29 THR 0.907 0.191 9 0 "[ . 1]"
1 30 LEU 1.100 0.191 9 0 "[ . 1]"
1 31 TRP 1.558 0.161 8 0 "[ . 1]"
1 32 LEU 1.500 0.131 2 0 "[ . 1]"
1 33 ARG 3.071 0.277 5 0 "[ . 1]"
1 34 CYS 2.666 0.277 5 0 "[ . 1]"
1 35 THR 1.801 0.157 8 0 "[ . 1]"
1 36 CYS 0.037 0.018 3 0 "[ . 1]"
1 37 THR 2.912 0.218 9 0 "[ . 1]"
1 38 ASP 0.000 0.000 . 0 "[ . 1]"
1 39 CYS 0.000 0.000 . 0 "[ . 1]"
1 40 ASN 0.130 0.035 9 0 "[ . 1]"
1 41 GLY 0.039 0.035 9 0 "[ . 1]"
1 42 LYS 0.000 0.000 . 0 "[ . 1]"
1 43 LYS 0.000 0.000 . 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 2 PHE H 1 3 GLY H . . 2.800 2.496 1.939 2.827 0.027 2 0 "[ . 1]" 1
2 1 3 GLY H 1 4 CYS H . . 2.500 2.345 1.862 2.556 0.056 4 0 "[ . 1]" 1
3 1 6 GLY H 1 7 ASN H . . 2.500 2.597 2.513 2.651 0.151 3 0 "[ . 1]" 1
4 1 8 GLN H 1 9 LEU H . . 2.500 2.248 2.205 2.413 . 0 0 "[ . 1]" 1
5 1 8 GLN H 1 10 LYS H . . 5.000 3.831 3.696 4.222 . 0 0 "[ . 1]" 1
6 1 9 LEU H 1 10 LYS H . . 2.500 2.352 2.208 2.524 0.024 5 0 "[ . 1]" 1
7 1 10 LYS H 1 11 CYS H . . 2.800 2.485 2.431 2.543 . 0 0 "[ . 1]" 1
8 1 11 CYS H 1 12 ASN H . . 2.800 2.403 2.335 2.503 . 0 0 "[ . 1]" 1
9 1 12 ASN H 1 13 ASN H . . 2.800 2.553 2.370 2.766 . 0 0 "[ . 1]" 1
10 1 13 ASN H 1 14 HIS H . . 2.800 2.592 2.385 2.811 0.011 6 0 "[ . 1]" 1
11 1 15 CYS H 1 16 LYS H . . 2.800 2.487 2.325 2.770 . 0 0 "[ . 1]" 1
12 1 15 CYS H 1 17 SER H . . 5.000 3.851 3.669 4.119 . 0 0 "[ . 1]" 1
13 1 16 LYS H 1 17 SER H . . 2.800 2.359 2.315 2.509 . 0 0 "[ . 1]" 1
14 1 17 SER H 1 18 ILE H . . 2.500 2.441 2.291 2.582 0.082 9 0 "[ . 1]" 1
15 1 19 SER H 1 20 CYS H . . 3.000 2.434 2.357 2.620 . 0 0 "[ . 1]" 1
16 1 21 ARG H 1 22 ALA H . . 3.000 2.469 2.141 2.597 . 0 0 "[ . 1]" 1
17 1 22 ALA H 1 23 GLY H . . 5.000 4.180 4.083 4.235 . 0 0 "[ . 1]" 1
18 1 24 TYR H 1 25 CYS H . . 5.000 4.367 4.276 4.425 . 0 0 "[ . 1]" 1
19 1 24 TYR H 1 35 THR H . . 3.000 3.103 3.030 3.157 0.157 8 0 "[ . 1]" 1
20 1 25 CYS H 1 26 ASP H . . 5.000 4.436 4.308 4.522 . 0 0 "[ . 1]" 1
21 1 27 ALA H 1 28 ALA H . . 3.000 2.618 2.596 2.644 . 0 0 "[ . 1]" 1
22 1 28 ALA H 1 29 THR H . . 2.500 2.282 2.199 2.339 . 0 0 "[ . 1]" 1
23 1 29 THR H 1 30 LEU H . . 2.500 2.253 2.020 2.452 . 0 0 "[ . 1]" 1
24 1 30 LEU H 1 31 TRP H . . 2.800 2.484 2.337 2.590 . 0 0 "[ . 1]" 1
25 1 32 LEU H 1 33 ARG H . . 2.500 1.941 1.876 2.130 . 0 0 "[ . 1]" 1
26 1 33 ARG H 1 34 CYS H . . 5.000 4.549 4.474 4.583 . 0 0 "[ . 1]" 1
27 1 34 CYS H 1 35 THR H . . 3.500 3.577 3.537 3.602 0.102 9 0 "[ . 1]" 1
28 1 26 ASP H 1 35 THR H . . 5.000 3.547 3.388 3.682 . 0 0 "[ . 1]" 1
29 1 36 CYS H 1 37 THR H . . 4.500 4.360 4.194 4.488 . 0 0 "[ . 1]" 1
30 1 22 ALA H 1 37 THR H . . 3.500 3.510 3.431 3.552 0.052 3 0 "[ . 1]" 1
31 1 21 ARG H 1 37 THR H . . 5.000 4.919 4.599 5.099 0.099 6 0 "[ . 1]" 1
32 1 2 PHE H 1 2 PHE HA . . 2.800 2.784 2.203 2.936 0.136 3 0 "[ . 1]" 1
33 1 1 GLY QA 1 2 PHE H . . 3.000 2.362 2.170 2.518 . 0 0 "[ . 1]" 1
34 1 2 PHE CG 1 14 HIS QB . . 6.000 4.468 3.803 4.944 . 0 0 "[ . 1]" 1
35 1 2 PHE CG 1 34 CYS QB . . 6.000 3.964 2.747 5.302 . 0 0 "[ . 1]" 1
36 1 2 PHE HA 1 3 GLY H . . 3.500 3.152 2.836 3.616 0.116 6 0 "[ . 1]" 1
37 1 1 GLY QA 1 3 GLY H . . 5.000 3.443 2.865 4.198 . 0 0 "[ . 1]" 1
38 1 3 GLY H 1 10 LYS QB . . 6.000 4.549 3.361 4.970 . 0 0 "[ . 1]" 1
39 1 3 GLY H 1 10 LYS QD . . 5.000 4.494 4.455 4.530 . 0 0 "[ . 1]" 1
40 1 3 GLY HA2 1 10 LYS QB . . 4.000 3.600 3.487 3.694 . 0 0 "[ . 1]" 1
41 1 3 GLY HA3 1 10 LYS QB . . 4.000 2.342 2.222 2.418 . 0 0 "[ . 1]" 1
42 1 3 GLY QA 1 10 LYS QD . . 6.000 2.441 2.192 3.009 . 0 0 "[ . 1]" 1
43 1 4 CYS H 1 5 PRO HA . . 5.000 4.473 4.432 4.524 . 0 0 "[ . 1]" 1
44 1 4 CYS H 1 4 CYS HA . . 3.000 2.832 2.787 2.912 . 0 0 "[ . 1]" 1
45 1 2 PHE HA 1 4 CYS H . . 5.000 4.992 4.643 5.095 0.095 4 0 "[ . 1]" 1
46 1 3 GLY QA 1 4 CYS H . . 5.000 2.770 2.706 2.865 . 0 0 "[ . 1]" 1
47 1 4 CYS H 1 34 CYS QB . . 5.000 4.472 4.426 4.536 . 0 0 "[ . 1]" 1
48 1 4 CYS H 1 11 CYS QB . . 6.000 5.414 5.307 5.461 . 0 0 "[ . 1]" 1
49 1 4 CYS HA 1 5 PRO HA . . 3.000 2.218 2.105 2.304 . 0 0 "[ . 1]" 1
50 1 4 CYS QB 1 5 PRO HA . . 6.000 2.057 1.894 2.494 . 0 0 "[ . 1]" 1
51 1 5 PRO HA 1 32 LEU HA . . 5.000 3.390 2.972 3.946 . 0 0 "[ . 1]" 1
52 1 5 PRO HA 1 31 TRP QB . . 4.000 3.653 3.534 3.741 . 0 0 "[ . 1]" 1
53 1 5 PRO QB 1 32 LEU QD . . 6.000 2.954 1.927 3.701 . 0 0 "[ . 1]" 1
54 1 5 PRO QG 1 32 LEU QD . . 7.000 2.334 1.745 2.989 . 0 0 "[ . 1]" 1
55 1 5 PRO HD2 1 32 LEU QD . . 5.000 3.269 3.114 3.671 . 0 0 "[ . 1]" 1
56 1 5 PRO HD3 1 32 LEU QD . . 5.000 1.942 1.814 2.605 . 0 0 "[ . 1]" 1
57 1 5 PRO HA 1 6 GLY H . . 3.000 2.345 2.311 2.370 . 0 0 "[ . 1]" 1
58 1 6 GLY H 1 6 GLY HA2 . . 3.000 2.299 2.256 2.595 . 0 0 "[ . 1]" 1
59 1 6 GLY H 1 6 GLY HA3 . . 3.000 2.875 2.847 2.937 . 0 0 "[ . 1]" 1
60 1 5 PRO QD 1 6 GLY H . . 6.000 5.017 5.009 5.029 . 0 0 "[ . 1]" 1
61 1 5 PRO QB 1 6 GLY H . . 4.000 2.805 2.750 2.887 . 0 0 "[ . 1]" 1
62 1 5 PRO QG 1 6 GLY H . . 5.000 4.543 4.502 4.604 . 0 0 "[ . 1]" 1
63 1 7 ASN H 1 7 ASN HA . . 3.000 2.712 2.636 2.780 . 0 0 "[ . 1]" 1
64 1 6 GLY QA 1 7 ASN H . . 4.000 2.672 2.579 2.769 . 0 0 "[ . 1]" 1
65 1 7 ASN HA 1 8 GLN QB . . 6.000 4.386 4.348 4.531 . 0 0 "[ . 1]" 1
66 1 7 ASN QB 1 10 LYS QB . . 5.000 2.407 2.041 3.228 . 0 0 "[ . 1]" 1
67 1 7 ASN HD21 1 10 LYS QB . . 5.000 3.081 1.942 3.836 . 0 0 "[ . 1]" 1
68 1 7 ASN HD21 1 10 LYS QD . . 6.000 2.866 2.222 4.911 . 0 0 "[ . 1]" 1
69 1 7 ASN HD22 1 10 LYS QB . . 4.000 3.260 2.779 3.495 . 0 0 "[ . 1]" 1
70 1 7 ASN HD22 1 10 LYS QD . . 5.000 2.786 2.071 4.072 . 0 0 "[ . 1]" 1
71 1 7 ASN HA 1 8 GLN H . . 2.500 2.423 2.298 2.463 . 0 0 "[ . 1]" 1
72 1 8 GLN HA 1 11 CYS QB . . 4.000 3.286 3.128 3.371 . 0 0 "[ . 1]" 1
73 1 8 GLN HA 1 8 GLN QG . . 4.000 2.312 1.979 2.513 . 0 0 "[ . 1]" 1
74 1 8 GLN QB 1 8 GLN HE21 . . 4.000 3.142 2.775 3.467 . 0 0 "[ . 1]" 1
75 1 7 ASN HA 1 9 LEU H . . 3.500 3.307 3.152 3.611 0.111 9 0 "[ . 1]" 1
76 1 9 LEU H 1 9 LEU HA . . 3.000 2.869 2.825 2.902 . 0 0 "[ . 1]" 1
77 1 8 GLN HA 1 9 LEU H . . 3.500 3.473 3.343 3.538 0.038 7 0 "[ . 1]" 1
78 1 8 GLN QG 1 9 LEU H . . 6.000 4.332 3.922 4.655 . 0 0 "[ . 1]" 1
79 1 8 GLN QB 1 9 LEU H . . 4.000 3.125 2.928 3.418 . 0 0 "[ . 1]" 1
80 1 9 LEU H 1 9 LEU HG . . 3.000 2.951 2.735 3.013 0.013 7 0 "[ . 1]" 1
81 1 9 LEU HA 1 12 ASN QB . . 4.000 2.647 2.418 2.923 . 0 0 "[ . 1]" 1
82 1 10 LYS H 1 11 CYS HA . . 5.000 5.032 4.994 5.081 0.081 6 0 "[ . 1]" 1
83 1 3 GLY QA 1 10 LYS H . . 6.000 4.531 4.430 4.771 . 0 0 "[ . 1]" 1
84 1 9 LEU HA 1 10 LYS H . . 3.500 3.519 3.499 3.539 0.039 6 0 "[ . 1]" 1
85 1 10 LYS H 1 10 LYS HA . . 3.000 2.836 2.818 2.850 . 0 0 "[ . 1]" 1
86 1 7 ASN QB 1 10 LYS H . . 6.000 3.308 2.757 3.731 . 0 0 "[ . 1]" 1
87 1 9 LEU QD 1 10 LYS H . . 7.000 3.036 2.890 3.200 . 0 0 "[ . 1]" 1
88 1 10 LYS HA 1 13 ASN QB . . 4.000 2.682 2.378 2.995 . 0 0 "[ . 1]" 1
89 1 11 CYS H 1 11 CYS HA . . 3.000 2.841 2.822 2.856 . 0 0 "[ . 1]" 1
90 1 3 GLY QA 1 11 CYS H . . 6.000 4.760 4.536 4.905 . 0 0 "[ . 1]" 1
91 1 9 LEU HA 1 11 CYS H . . 5.000 3.825 3.705 3.964 . 0 0 "[ . 1]" 1
92 1 10 LYS HA 1 11 CYS H . . 3.500 3.519 3.492 3.546 0.046 9 0 "[ . 1]" 1
93 1 8 GLN HA 1 11 CYS H . . 4.000 3.350 3.169 3.500 . 0 0 "[ . 1]" 1
94 1 10 LYS QB 1 11 CYS H . . 4.000 3.090 3.012 3.165 . 0 0 "[ . 1]" 1
95 1 11 CYS HA 1 14 HIS QB . . 4.000 2.443 2.329 2.619 . 0 0 "[ . 1]" 1
96 1 2 PHE QB 1 11 CYS HA . . 4.000 3.482 3.232 3.667 . 0 0 "[ . 1]" 1
97 1 12 ASN H 1 23 GLY QA . . 6.000 5.104 4.935 5.278 . 0 0 "[ . 1]" 1
98 1 11 CYS HA 1 12 ASN H . . 3.500 3.586 3.568 3.615 0.115 8 0 "[ . 1]" 1
99 1 12 ASN H 1 22 ALA HA . . 5.000 5.074 5.026 5.144 0.144 1 0 "[ . 1]" 1
100 1 9 LEU HA 1 12 ASN H . . 3.000 3.065 3.029 3.090 0.090 6 0 "[ . 1]" 1
101 1 12 ASN H 1 12 ASN HA . . 3.000 2.799 2.759 2.830 . 0 0 "[ . 1]" 1
102 1 11 CYS QB 1 12 ASN H . . 4.000 2.754 2.600 2.840 . 0 0 "[ . 1]" 1
103 1 9 LEU QB 1 12 ASN H . . 6.000 4.609 4.576 4.644 . 0 0 "[ . 1]" 1
104 1 12 ASN HD22 1 22 ALA MB . . 6.000 3.006 2.613 3.522 . 0 0 "[ . 1]" 1
105 1 13 ASN H 1 13 ASN HA . . 3.000 2.766 2.695 2.825 . 0 0 "[ . 1]" 1
106 1 9 LEU HA 1 13 ASN H . . 4.000 4.029 3.960 4.086 0.086 7 0 "[ . 1]" 1
107 1 12 ASN QB 1 13 ASN H . . 4.000 2.512 2.227 2.866 . 0 0 "[ . 1]" 1
108 1 9 LEU QB 1 13 ASN H . . 6.000 4.633 4.497 4.762 . 0 0 "[ . 1]" 1
109 1 13 ASN HA 1 16 LYS QB . . 4.000 2.811 2.245 3.515 . 0 0 "[ . 1]" 1
110 1 13 ASN HA 1 16 LYS QD . . 5.000 2.491 1.832 3.992 . 0 0 "[ . 1]" 1
111 1 9 LEU HG 1 13 ASN HD21 . . 5.000 3.570 3.247 4.097 . 0 0 "[ . 1]" 1
112 1 9 LEU QD 1 13 ASN HD21 . . 7.000 3.215 3.001 3.512 . 0 0 "[ . 1]" 1
113 1 9 LEU HG 1 13 ASN HD22 . . 3.000 2.788 2.491 3.015 0.015 9 0 "[ . 1]" 1
114 1 9 LEU QD 1 13 ASN HD22 . . 6.000 1.971 1.890 2.149 . 0 0 "[ . 1]" 1
115 1 11 CYS HA 1 14 HIS H . . 3.500 3.408 3.280 3.523 0.023 6 0 "[ . 1]" 1
116 1 14 HIS H 1 14 HIS HA . . 3.000 2.826 2.778 2.867 . 0 0 "[ . 1]" 1
117 1 10 LYS HA 1 14 HIS H . . 4.000 3.832 3.712 3.909 . 0 0 "[ . 1]" 1
118 1 13 ASN HA 1 14 HIS H . . 3.500 3.589 3.538 3.619 0.119 8 0 "[ . 1]" 1
119 1 13 ASN QB 1 14 HIS H . . 4.000 2.660 2.495 2.907 . 0 0 "[ . 1]" 1
120 1 2 PHE CZ 1 14 HIS HE1 . . 5.000 3.535 2.687 4.215 . 0 0 "[ . 1]" 1
121 1 14 HIS HE1 1 18 ILE MG . . 5.000 2.980 2.555 3.710 . 0 0 "[ . 1]" 1
122 1 14 HIS HD2 1 15 CYS H . . 4.000 3.560 2.917 3.921 . 0 0 "[ . 1]" 1
123 1 11 CYS HA 1 14 HIS HD2 . . 5.000 3.831 3.431 4.605 . 0 0 "[ . 1]" 1
124 1 14 HIS HD2 1 15 CYS HA . . 5.000 3.442 3.062 3.762 . 0 0 "[ . 1]" 1
125 1 2 PHE QB 1 14 HIS HD2 . . 5.000 4.033 3.644 4.399 . 0 0 "[ . 1]" 1
126 1 14 HIS HD2 1 18 ILE QG . . 6.000 4.489 3.139 5.356 . 0 0 "[ . 1]" 1
127 1 14 HIS HD2 1 18 ILE MD . . 6.000 3.386 2.605 4.777 . 0 0 "[ . 1]" 1
128 1 14 HIS HA 1 17 SER QB . . 4.000 2.357 2.043 2.624 . 0 0 "[ . 1]" 1
129 1 14 HIS HA 1 18 ILE MG . . 6.000 3.740 3.424 3.931 . 0 0 "[ . 1]" 1
130 1 11 CYS HA 1 15 CYS H . . 4.000 4.019 3.932 4.177 0.177 8 0 "[ . 1]" 1
131 1 14 HIS HA 1 15 CYS H . . 3.500 3.582 3.540 3.633 0.133 6 0 "[ . 1]" 1
132 1 14 HIS QB 1 15 CYS H . . 4.000 2.865 2.418 3.040 . 0 0 "[ . 1]" 1
133 1 12 ASN HA 1 15 CYS H . . 4.000 3.315 3.264 3.401 . 0 0 "[ . 1]" 1
134 1 15 CYS HA 1 18 ILE QG . . 4.000 2.038 1.759 2.860 . 0 0 "[ . 1]" 1
135 1 15 CYS HA 1 18 ILE MG . . 4.000 3.105 2.699 3.264 . 0 0 "[ . 1]" 1
136 1 15 CYS HA 1 18 ILE MD . . 4.000 2.119 1.884 2.943 . 0 0 "[ . 1]" 1
137 1 16 LYS H 1 16 LYS HA . . 3.000 2.870 2.829 2.884 . 0 0 "[ . 1]" 1
138 1 13 ASN HA 1 16 LYS H . . 3.500 3.329 3.194 3.437 . 0 0 "[ . 1]" 1
139 1 15 CYS HA 1 16 LYS H . . 3.500 3.548 3.497 3.596 0.096 6 0 "[ . 1]" 1
140 1 15 CYS QB 1 16 LYS H . . 4.000 2.911 2.699 3.085 . 0 0 "[ . 1]" 1
141 1 16 LYS H 1 16 LYS QD . . 4.000 3.557 3.226 3.820 . 0 0 "[ . 1]" 1
142 1 16 LYS HA 1 17 SER H . . 3.500 3.534 3.492 3.579 0.079 9 0 "[ . 1]" 1
143 1 16 LYS QG 1 17 SER H . . 4.000 3.046 2.387 3.746 . 0 0 "[ . 1]" 1
144 1 17 SER HA 1 18 ILE H . . 3.500 3.574 3.558 3.595 0.095 6 0 "[ . 1]" 1
145 1 17 SER QB 1 18 ILE H . . 4.000 2.797 2.681 2.903 . 0 0 "[ . 1]" 1
146 1 18 ILE H 1 18 ILE HB . . 4.000 3.567 3.556 3.579 . 0 0 "[ . 1]" 1
147 1 18 ILE H 1 18 ILE QG . . 4.000 2.021 1.881 2.582 . 0 0 "[ . 1]" 1
148 1 18 ILE H 1 18 ILE MD . . 4.000 3.405 3.226 3.465 . 0 0 "[ . 1]" 1
149 1 18 ILE H 1 18 ILE MG . . 4.000 2.293 1.932 2.440 . 0 0 "[ . 1]" 1
150 1 18 ILE HA 1 19 SER HA . . 5.000 4.936 4.903 5.103 0.103 6 0 "[ . 1]" 1
151 1 18 ILE HA 1 18 ILE HB . . 3.000 2.404 2.282 2.443 . 0 0 "[ . 1]" 1
152 1 18 ILE HA 1 19 SER H . . 3.500 3.620 3.482 3.637 0.137 10 0 "[ . 1]" 1
153 1 19 SER H 1 19 SER HA . . 2.500 2.524 2.218 2.571 0.071 8 0 "[ . 1]" 1
154 1 16 LYS HA 1 19 SER H . . 5.000 3.599 3.069 3.762 . 0 0 "[ . 1]" 1
155 1 18 ILE MG 1 19 SER H . . 6.000 3.808 3.718 3.886 . 0 0 "[ . 1]" 1
156 1 18 ILE QG 1 19 SER H . . 5.000 1.837 1.720 2.477 . 0 0 "[ . 1]" 1
157 1 18 ILE MD 1 19 SER H . . 6.000 3.211 1.920 4.100 . 0 0 "[ . 1]" 1
158 1 20 CYS H 1 20 CYS HA . . 3.000 2.883 2.864 2.930 . 0 0 "[ . 1]" 1
159 1 16 LYS HA 1 20 CYS H . . 4.000 2.467 2.338 2.682 . 0 0 "[ . 1]" 1
160 1 20 CYS H 1 39 CYS HA . . 5.000 4.733 4.665 4.796 . 0 0 "[ . 1]" 1
161 1 19 SER HA 1 20 CYS H . . 3.000 2.514 2.490 2.542 . 0 0 "[ . 1]" 1
162 1 20 CYS HA 1 39 CYS HA . . 3.000 2.182 2.054 2.405 . 0 0 "[ . 1]" 1
163 1 15 CYS QB 1 20 CYS HB2 . . 4.000 2.149 1.976 2.338 . 0 0 "[ . 1]" 1
164 1 15 CYS QB 1 20 CYS HB3 . . 4.000 2.270 1.951 2.633 . 0 0 "[ . 1]" 1
165 1 20 CYS QB 1 21 ARG H . . 4.000 2.036 1.853 2.283 . 0 0 "[ . 1]" 1
166 1 21 ARG H 1 38 ASP QB . . 5.000 3.562 3.346 4.481 . 0 0 "[ . 1]" 1
167 1 22 ALA H 1 23 GLY QA . . 6.000 4.204 4.155 4.233 . 0 0 "[ . 1]" 1
168 1 22 ALA H 1 22 ALA HA . . 3.000 2.801 2.751 2.850 . 0 0 "[ . 1]" 1
169 1 21 ARG HA 1 22 ALA H . . 3.500 3.648 3.640 3.651 0.151 2 0 "[ . 1]" 1
170 1 20 CYS QB 1 22 ALA H . . 4.000 3.188 3.144 3.305 . 0 0 "[ . 1]" 1
171 1 15 CYS QB 1 22 ALA H . . 6.000 3.640 3.145 3.920 . 0 0 "[ . 1]" 1
172 1 21 ARG QB 1 22 ALA H . . 4.000 2.245 1.960 2.493 . 0 0 "[ . 1]" 1
173 1 23 GLY H 1 36 CYS HA . . 4.000 3.879 3.734 4.018 0.018 3 0 "[ . 1]" 1
174 1 22 ALA HA 1 23 GLY H . . 2.500 2.289 2.238 2.327 . 0 0 "[ . 1]" 1
175 1 12 ASN QB 1 23 GLY H . . 4.000 3.102 2.581 3.548 . 0 0 "[ . 1]" 1
176 1 15 CYS QB 1 23 GLY H . . 4.000 3.180 2.930 3.389 . 0 0 "[ . 1]" 1
177 1 22 ALA MB 1 23 GLY H . . 4.000 2.910 2.771 3.084 . 0 0 "[ . 1]" 1
178 1 23 GLY QA 1 36 CYS QB . . 5.000 3.864 3.751 3.964 . 0 0 "[ . 1]" 1
179 1 15 CYS QB 1 23 GLY QA . . 5.000 3.743 3.517 3.989 . 0 0 "[ . 1]" 1
180 1 22 ALA MB 1 23 GLY QA . . 6.000 3.873 3.818 3.898 . 0 0 "[ . 1]" 1
181 1 23 GLY QA 1 37 THR MG . . 5.000 2.666 1.919 3.246 . 0 0 "[ . 1]" 1
182 1 23 GLY QA 1 24 TYR H . . 3.000 2.286 2.186 2.334 . 0 0 "[ . 1]" 1
183 1 23 GLY QA 1 24 TYR CG . . 6.000 4.204 3.963 4.347 . 0 0 "[ . 1]" 1
184 1 24 TYR CG 1 26 ASP HA . . 5.000 4.803 4.646 5.049 0.049 8 0 "[ . 1]" 1
185 1 24 TYR CG 1 37 THR CG2 . . 5.000 4.755 4.370 5.039 0.039 6 0 "[ . 1]" 1
186 1 24 TYR CG 1 35 THR CG2 . . 6.000 4.103 3.795 4.407 . 0 0 "[ . 1]" 1
187 1 24 TYR CZ 1 26 ASP HA . . 5.000 4.329 4.098 4.590 . 0 0 "[ . 1]" 1
188 1 24 TYR CZ 1 37 THR HB . . 6.000 5.804 5.596 5.938 . 0 0 "[ . 1]" 1
189 1 24 TYR CZ 1 35 THR HB . . 6.000 4.096 3.785 4.336 . 0 0 "[ . 1]" 1
190 1 24 TYR CZ 1 37 THR CG2 . . 4.000 4.104 4.078 4.159 0.159 7 0 "[ . 1]" 1
191 1 24 TYR CZ 1 35 THR CG2 . . 5.000 3.228 3.046 3.405 . 0 0 "[ . 1]" 1
192 1 24 TYR CG 1 27 ALA H . . 5.000 5.086 5.060 5.112 0.112 9 0 "[ . 1]" 1
193 1 24 TYR CG 1 25 CYS H . . 5.000 3.951 3.453 4.276 . 0 0 "[ . 1]" 1
194 1 24 TYR CG 1 24 TYR H . . 4.000 3.063 2.825 3.236 . 0 0 "[ . 1]" 1
195 1 24 TYR CZ 1 27 ALA H . . 5.000 5.053 5.027 5.072 0.072 5 0 "[ . 1]" 1
196 1 24 TYR CZ 1 24 TYR H . . 6.000 4.754 4.515 4.967 . 0 0 "[ . 1]" 1
197 1 25 CYS H 1 25 CYS HA . . 3.000 2.886 2.849 2.930 . 0 0 "[ . 1]" 1
198 1 24 TYR HA 1 25 CYS H . . 3.500 2.501 2.319 2.796 . 0 0 "[ . 1]" 1
199 1 24 TYR QB 1 25 CYS H . . 4.000 2.499 1.931 2.905 . 0 0 "[ . 1]" 1
200 1 8 GLN QB 1 25 CYS H . . 5.000 3.905 2.689 4.517 . 0 0 "[ . 1]" 1
201 1 8 GLN HG2 1 25 CYS H . . 4.000 3.110 1.948 4.002 0.002 2 0 "[ . 1]" 1
202 1 8 GLN HG3 1 25 CYS H . . 4.000 2.452 1.951 3.670 . 0 0 "[ . 1]" 1
203 1 25 CYS HA 1 34 CYS HA . . 3.000 2.693 2.256 2.910 . 0 0 "[ . 1]" 1
204 1 4 CYS QB 1 25 CYS HA . . 6.000 4.000 3.820 4.296 . 0 0 "[ . 1]" 1
205 1 25 CYS HA 1 34 CYS QB . . 6.000 4.758 4.278 4.928 . 0 0 "[ . 1]" 1
206 1 25 CYS HA 1 26 ASP H . . 2.500 2.223 2.219 2.230 . 0 0 "[ . 1]" 1
207 1 26 ASP H 1 26 ASP HA . . 3.000 2.610 2.596 2.623 . 0 0 "[ . 1]" 1
208 1 25 CYS QB 1 26 ASP H . . 5.000 3.360 3.263 3.439 . 0 0 "[ . 1]" 1
209 1 26 ASP H 1 35 THR MG . . 6.000 4.793 4.644 4.918 . 0 0 "[ . 1]" 1
210 1 26 ASP HB2 1 29 THR MG . . 4.000 2.141 1.912 2.778 . 0 0 "[ . 1]" 1
211 1 26 ASP HB3 1 29 THR MG . . 4.000 1.922 1.901 1.956 . 0 0 "[ . 1]" 1
212 1 26 ASP HB2 1 33 ARG QB . . 4.000 2.225 1.956 2.573 . 0 0 "[ . 1]" 1
213 1 26 ASP HB3 1 33 ARG QB . . 4.000 3.431 3.331 3.633 . 0 0 "[ . 1]" 1
214 1 26 ASP HA 1 27 ALA H . . 2.500 2.290 2.268 2.305 . 0 0 "[ . 1]" 1
215 1 27 ALA H 1 27 ALA HA . . 3.000 2.822 2.799 2.845 . 0 0 "[ . 1]" 1
216 1 27 ALA H 1 27 ALA MB . . 3.500 2.086 2.051 2.108 . 0 0 "[ . 1]" 1
217 1 28 ALA H 1 28 ALA HA . . 3.000 2.926 2.913 2.939 . 0 0 "[ . 1]" 1
218 1 27 ALA HA 1 28 ALA H . . 3.500 3.380 3.328 3.423 . 0 0 "[ . 1]" 1
219 1 28 ALA H 1 28 ALA MB . . 3.500 2.214 2.075 2.323 . 0 0 "[ . 1]" 1
220 1 27 ALA MB 1 28 ALA H . . 4.000 3.260 3.181 3.346 . 0 0 "[ . 1]" 1
221 1 29 THR H 1 29 THR HA . . 3.000 2.942 2.934 2.947 . 0 0 "[ . 1]" 1
222 1 28 ALA HA 1 29 THR H . . 3.500 3.282 3.175 3.331 . 0 0 "[ . 1]" 1
223 1 29 THR H 1 30 LEU HA . . 4.500 4.270 4.139 4.365 . 0 0 "[ . 1]" 1
224 1 26 ASP QB 1 29 THR H . . 6.000 2.530 2.402 2.888 . 0 0 "[ . 1]" 1
225 1 28 ALA MB 1 29 THR H . . 4.000 3.417 3.365 3.528 . 0 0 "[ . 1]" 1
226 1 29 THR H 1 29 THR MG . . 4.000 2.698 2.578 2.850 . 0 0 "[ . 1]" 1
227 1 29 THR HA 1 30 LEU H . . 3.000 3.067 2.965 3.191 0.191 9 0 "[ . 1]" 1
228 1 30 LEU H 1 30 LEU HA . . 3.000 2.214 2.206 2.229 . 0 0 "[ . 1]" 1
229 1 30 LEU H 1 30 LEU HB2 . . 4.000 3.735 3.669 3.787 . 0 0 "[ . 1]" 1
230 1 30 LEU H 1 30 LEU HB3 . . 4.000 4.011 3.951 4.046 0.046 9 0 "[ . 1]" 1
231 1 30 LEU H 1 30 LEU HG . . 4.000 3.006 2.855 3.193 . 0 0 "[ . 1]" 1
232 1 29 THR MG 1 30 LEU H . . 6.000 3.514 3.418 3.633 . 0 0 "[ . 1]" 1
233 1 30 LEU H 1 30 LEU MD2 . . 4.000 2.877 2.725 3.104 . 0 0 "[ . 1]" 1
234 1 30 LEU HA 1 30 LEU HG . . 4.000 3.250 3.165 3.338 . 0 0 "[ . 1]" 1
235 1 30 LEU HA 1 31 TRP H . . 3.000 2.941 2.842 3.106 0.106 10 0 "[ . 1]" 1
236 1 30 LEU QB 1 31 TRP H . . 5.000 3.900 3.787 3.950 . 0 0 "[ . 1]" 1
237 1 30 LEU QD 1 31 TRP H . . 6.000 4.338 4.281 4.440 . 0 0 "[ . 1]" 1
238 1 5 PRO QB 1 31 TRP QB . . 5.000 3.346 3.016 3.568 . 0 0 "[ . 1]" 1
239 1 29 THR MG 1 31 TRP HA . . 4.000 3.173 3.112 3.246 . 0 0 "[ . 1]" 1
240 1 25 CYS QB 1 31 TRP HE1 . . 6.000 4.326 4.240 4.414 . 0 0 "[ . 1]" 1
241 1 27 ALA HA 1 31 TRP HE1 . . 4.000 3.722 3.522 3.903 . 0 0 "[ . 1]" 1
242 1 27 ALA MB 1 31 TRP HE1 . . 4.000 2.318 2.174 2.421 . 0 0 "[ . 1]" 1
243 1 27 ALA HA 1 31 TRP HZ2 . . 5.000 3.633 3.483 3.755 . 0 0 "[ . 1]" 1
244 1 27 ALA MB 1 31 TRP HZ2 . . 4.000 2.099 1.989 2.141 . 0 0 "[ . 1]" 1
245 1 30 LEU H 1 31 TRP HE3 . . 5.000 3.443 3.397 3.493 . 0 0 "[ . 1]" 1
246 1 30 LEU HA 1 31 TRP HE3 . . 4.000 2.052 1.986 2.180 . 0 0 "[ . 1]" 1
247 1 25 CYS QB 1 31 TRP HE3 . . 6.000 5.107 4.920 5.393 . 0 0 "[ . 1]" 1
248 1 30 LEU QB 1 31 TRP HE3 . . 6.000 3.623 3.545 3.737 . 0 0 "[ . 1]" 1
249 1 30 LEU QD 1 31 TRP HE3 . . 7.000 3.695 3.581 3.861 . 0 0 "[ . 1]" 1
250 1 27 ALA HA 1 31 TRP HH2 . . 4.000 4.112 4.077 4.161 0.161 8 0 "[ . 1]" 1
251 1 27 ALA MB 1 31 TRP HH2 . . 5.000 2.989 2.894 3.095 . 0 0 "[ . 1]" 1
252 1 30 LEU QD 1 31 TRP HZ3 . . 6.000 3.426 3.164 3.704 . 0 0 "[ . 1]" 1
253 1 27 ALA H 1 31 TRP HD1 . . 5.000 5.013 4.956 5.107 0.107 8 0 "[ . 1]" 1
254 1 25 CYS H 1 31 TRP HD1 . . 5.000 3.075 2.881 3.499 . 0 0 "[ . 1]" 1
255 1 31 TRP HA 1 31 TRP HD1 . . 4.000 3.507 3.388 3.565 . 0 0 "[ . 1]" 1
256 1 25 CYS QB 1 31 TRP HD1 . . 4.000 1.952 1.915 1.972 . 0 0 "[ . 1]" 1
257 1 27 ALA HA 1 31 TRP HD1 . . 5.000 4.101 3.992 4.222 . 0 0 "[ . 1]" 1
258 1 27 ALA MB 1 31 TRP HD1 . . 5.000 3.904 3.858 3.934 . 0 0 "[ . 1]" 1
259 1 29 THR HB 1 32 LEU H . . 5.000 4.579 4.384 4.812 . 0 0 "[ . 1]" 1
260 1 32 LEU H 1 32 LEU HA . . 3.000 2.927 2.905 2.940 . 0 0 "[ . 1]" 1
261 1 31 TRP HA 1 32 LEU H . . 4.000 2.472 2.284 2.816 . 0 0 "[ . 1]" 1
262 1 32 LEU H 1 32 LEU HG . . 4.000 3.880 3.297 4.103 0.103 4 0 "[ . 1]" 1
263 1 5 PRO QG 1 32 LEU HA . . 6.000 3.476 2.809 3.802 . 0 0 "[ . 1]" 1
264 1 5 PRO QD 1 32 LEU HA . . 4.000 3.012 2.838 3.246 . 0 0 "[ . 1]" 1
265 1 32 LEU HA 1 32 LEU HG . . 4.000 3.392 2.932 3.655 . 0 0 "[ . 1]" 1
266 1 29 THR MG 1 32 LEU HB2 . . 4.000 2.606 1.811 3.371 . 0 0 "[ . 1]" 1
267 1 29 THR MG 1 32 LEU HB3 . . 4.000 2.575 1.781 3.362 . 0 0 "[ . 1]" 1
268 1 29 THR MG 1 32 LEU HG . . 4.000 3.171 2.922 3.315 . 0 0 "[ . 1]" 1
269 1 29 THR HB 1 33 ARG H . . 4.500 4.457 4.353 4.568 0.068 10 0 "[ . 1]" 1
270 1 32 LEU HA 1 33 ARG H . . 3.500 3.600 3.554 3.631 0.131 2 0 "[ . 1]" 1
271 1 26 ASP QB 1 33 ARG H . . 6.000 2.829 2.614 3.115 . 0 0 "[ . 1]" 1
272 1 33 ARG H 1 33 ARG QD . . 6.000 3.969 3.248 4.736 . 0 0 "[ . 1]" 1
273 1 33 ARG H 1 33 ARG QG . . 5.000 3.712 3.431 3.952 . 0 0 "[ . 1]" 1
274 1 32 LEU QB 1 33 ARG H . . 4.000 2.754 2.483 3.012 . 0 0 "[ . 1]" 1
275 1 34 CYS H 1 34 CYS HA . . 3.000 2.908 2.865 2.921 . 0 0 "[ . 1]" 1
276 1 33 ARG HA 1 34 CYS H . . 2.500 2.690 2.649 2.777 0.277 5 0 "[ . 1]" 1
277 1 33 ARG QG 1 34 CYS H . . 4.000 2.396 1.861 3.348 . 0 0 "[ . 1]" 1
278 1 33 ARG QD 1 34 CYS H . . 6.000 3.722 2.031 4.517 . 0 0 "[ . 1]" 1
279 1 34 CYS HA 1 35 THR HA . . 5.000 4.496 4.457 4.517 . 0 0 "[ . 1]" 1
280 1 34 CYS HA 1 35 THR MG . . 6.000 4.850 4.745 4.953 . 0 0 "[ . 1]" 1
281 1 25 CYS HA 1 35 THR H . . 4.000 3.304 2.842 3.618 . 0 0 "[ . 1]" 1
282 1 34 CYS HA 1 35 THR H . . 2.500 2.340 2.285 2.370 . 0 0 "[ . 1]" 1
283 1 35 THR H 1 35 THR HA . . 3.000 2.899 2.882 2.928 . 0 0 "[ . 1]" 1
284 1 35 THR H 1 35 THR HB . . 2.500 2.115 2.051 2.267 . 0 0 "[ . 1]" 1
285 1 34 CYS QB 1 35 THR H . . 6.000 3.899 3.815 3.945 . 0 0 "[ . 1]" 1
286 1 35 THR H 1 35 THR MG . . 4.000 2.971 2.825 3.067 . 0 0 "[ . 1]" 1
287 1 35 THR HA 1 35 THR MG . . 3.600 3.023 2.981 3.072 . 0 0 "[ . 1]" 1
288 1 36 CYS H 1 36 CYS HA . . 3.000 2.906 2.873 2.931 . 0 0 "[ . 1]" 1
289 1 35 THR HA 1 36 CYS H . . 2.500 2.290 2.157 2.420 . 0 0 "[ . 1]" 1
290 1 35 THR MG 1 36 CYS H . . 5.000 2.785 2.286 3.331 . 0 0 "[ . 1]" 1
291 1 23 GLY HA2 1 36 CYS HA . . 3.000 2.656 2.385 3.015 0.015 8 0 "[ . 1]" 1
292 1 36 CYS HA 1 37 THR HA . . 5.000 4.423 4.420 4.433 . 0 0 "[ . 1]" 1
293 1 23 GLY HA3 1 36 CYS HA . . 3.000 2.078 1.961 2.276 . 0 0 "[ . 1]" 1
294 1 15 CYS QB 1 36 CYS HA . . 4.000 3.546 3.456 3.664 . 0 0 "[ . 1]" 1
295 1 36 CYS HA 1 37 THR MG . . 5.000 3.680 3.204 4.067 . 0 0 "[ . 1]" 1
296 1 35 THR MG 1 36 CYS HA . . 6.000 3.528 3.232 3.843 . 0 0 "[ . 1]" 1
297 1 36 CYS HA 1 37 THR H . . 2.500 2.226 2.219 2.248 . 0 0 "[ . 1]" 1
298 1 23 GLY QA 1 37 THR H . . 4.000 1.949 1.891 2.023 . 0 0 "[ . 1]" 1
299 1 37 THR H 1 37 THR HA . . 3.000 2.946 2.943 2.948 . 0 0 "[ . 1]" 1
300 1 37 THR H 1 37 THR HB . . 3.500 3.645 3.572 3.718 0.218 9 0 "[ . 1]" 1
301 1 36 CYS QB 1 37 THR H . . 4.000 3.369 3.184 3.485 . 0 0 "[ . 1]" 1
302 1 15 CYS QB 1 37 THR H . . 6.000 4.184 3.950 4.339 . 0 0 "[ . 1]" 1
303 1 22 ALA MB 1 37 THR H . . 6.000 4.512 4.451 4.537 . 0 0 "[ . 1]" 1
304 1 37 THR H 1 37 THR MG . . 4.000 2.722 2.093 3.256 . 0 0 "[ . 1]" 1
305 1 37 THR HA 1 38 ASP H . . 2.500 2.271 2.248 2.331 . 0 0 "[ . 1]" 1
306 1 37 THR HB 1 38 ASP H . . 3.500 3.048 2.866 3.128 . 0 0 "[ . 1]" 1
307 1 37 THR MG 1 38 ASP H . . 5.000 3.956 3.653 4.248 . 0 0 "[ . 1]" 1
308 1 21 ARG QG 1 38 ASP HA . . 5.000 4.131 3.674 4.624 . 0 0 "[ . 1]" 1
309 1 21 ARG QB 1 38 ASP HB2 . . 4.000 2.025 1.968 2.175 . 0 0 "[ . 1]" 1
310 1 21 ARG QB 1 38 ASP HB3 . . 4.000 2.001 1.880 2.098 . 0 0 "[ . 1]" 1
311 1 38 ASP HA 1 39 CYS H . . 2.500 2.281 2.252 2.358 . 0 0 "[ . 1]" 1
312 1 38 ASP QB 1 39 CYS H . . 4.000 3.256 2.917 3.516 . 0 0 "[ . 1]" 1
313 1 39 CYS HA 1 40 ASN H . . 3.000 2.415 2.353 2.520 . 0 0 "[ . 1]" 1
314 1 20 CYS HA 1 40 ASN H . . 3.000 2.974 2.797 3.025 0.025 1 0 "[ . 1]" 1
315 1 39 CYS QB 1 40 ASN H . . 4.000 2.641 2.395 2.789 . 0 0 "[ . 1]" 1
316 1 40 ASN HA 1 41 GLY H . . 2.500 2.475 2.443 2.535 0.035 9 0 "[ . 1]" 1
317 1 39 CYS QB 1 41 GLY H . . 4.000 3.581 3.512 3.629 . 0 0 "[ . 1]" 1
318 1 41 GLY QA 1 42 LYS H . . 4.000 2.458 2.173 2.683 . 0 0 "[ . 1]" 1
319 1 42 LYS HA 1 43 LYS H . . 2.500 2.301 2.177 2.437 . 0 0 "[ . 1]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 111
_Distance_constraint_stats_list.Viol_total 139.445
_Distance_constraint_stats_list.Viol_max 0.364
_Distance_constraint_stats_list.Viol_rms 0.0801
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0872
_Distance_constraint_stats_list.Viol_average_violations_only 0.1256
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 CYS 2.905 0.292 8 0 "[ . 1]"
1 11 CYS 3.728 0.221 6 0 "[ . 1]"
1 15 CYS 2.898 0.364 6 0 "[ . 1]"
1 20 CYS 4.413 0.265 6 0 "[ . 1]"
1 25 CYS 2.905 0.292 8 0 "[ . 1]"
1 34 CYS 3.728 0.221 6 0 "[ . 1]"
1 36 CYS 2.898 0.364 6 0 "[ . 1]"
1 39 CYS 4.413 0.265 6 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 4 CYS SG 1 25 CYS SG . . 1.800 1.893 1.623 2.092 0.292 8 0 "[ . 1]" 2
2 1 4 CYS CB 1 25 CYS SG . . 3.000 2.954 2.845 3.102 0.102 6 0 "[ . 1]" 2
3 1 4 CYS SG 1 25 CYS CB . . 3.000 3.090 2.993 3.143 0.143 4 0 "[ . 1]" 2
4 1 4 CYS CB 1 25 CYS CB . . 3.750 3.785 3.703 3.902 0.152 5 0 "[ . 1]" 2
5 1 11 CYS SG 1 34 CYS SG . . 1.800 1.737 1.706 1.778 . 0 0 "[ . 1]" 2
6 1 11 CYS CB 1 34 CYS SG . . 3.000 3.136 3.117 3.158 0.158 6 0 "[ . 1]" 2
7 1 11 CYS SG 1 34 CYS CB . . 3.000 3.117 3.055 3.135 0.135 10 0 "[ . 1]" 2
8 1 11 CYS CB 1 34 CYS CB . . 3.750 3.868 3.739 3.971 0.221 6 0 "[ . 1]" 2
9 1 15 CYS SG 1 36 CYS SG . . 1.800 1.920 1.817 2.164 0.364 6 0 "[ . 1]" 2
10 1 15 CYS CB 1 36 CYS SG . . 3.000 3.067 2.967 3.107 0.107 3 0 "[ . 1]" 2
11 1 15 CYS SG 1 36 CYS CB . . 3.000 2.964 2.918 3.036 0.036 6 0 "[ . 1]" 2
12 1 15 CYS CB 1 36 CYS CB . . 3.750 3.846 3.758 3.935 0.185 3 0 "[ . 1]" 2
13 1 20 CYS SG 1 39 CYS SG . . 1.800 1.797 1.708 2.065 0.265 6 0 "[ . 1]" 2
14 1 20 CYS CB 1 39 CYS SG . . 3.000 3.095 2.979 3.172 0.172 10 0 "[ . 1]" 2
15 1 20 CYS SG 1 39 CYS CB . . 3.000 3.142 3.105 3.191 0.191 10 0 "[ . 1]" 2
16 1 20 CYS CB 1 39 CYS CB . . 3.750 3.925 3.752 3.981 0.231 7 0 "[ . 1]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 24
_Distance_constraint_stats_list.Viol_count 151
_Distance_constraint_stats_list.Viol_total 185.201
_Distance_constraint_stats_list.Viol_max 0.250
_Distance_constraint_stats_list.Viol_rms 0.0748
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0772
_Distance_constraint_stats_list.Viol_average_violations_only 0.1226
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 9 LEU 0.181 0.077 2 0 "[ . 1]"
1 10 LYS 1.905 0.202 7 0 "[ . 1]"
1 11 CYS 0.865 0.129 2 0 "[ . 1]"
1 12 ASN 1.370 0.192 9 0 "[ . 1]"
1 13 ASN 1.964 0.203 2 0 "[ . 1]"
1 14 HIS 2.894 0.202 7 0 "[ . 1]"
1 15 CYS 3.656 0.175 6 0 "[ . 1]"
1 16 LYS 1.370 0.192 9 0 "[ . 1]"
1 17 SER 1.783 0.203 2 0 "[ . 1]"
1 18 ILE 0.988 0.139 1 0 "[ . 1]"
1 19 SER 1.556 0.175 6 0 "[ . 1]"
1 20 CYS 1.235 0.164 9 0 "[ . 1]"
1 22 ALA 5.031 0.216 9 0 "[ . 1]"
1 24 TYR 3.606 0.250 8 0 "[ . 1]"
1 35 THR 3.606 0.250 8 0 "[ . 1]"
1 37 THR 5.031 0.216 9 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 9 LEU O 1 13 ASN H . . 1.900 1.907 1.868 1.977 0.077 2 0 "[ . 1]" 3
2 1 9 LEU O 1 13 ASN N . . 2.900 2.854 2.812 2.906 0.006 9 0 "[ . 1]" 3
3 1 10 LYS O 1 14 HIS H . . 1.900 2.066 2.048 2.102 0.202 7 0 "[ . 1]" 3
4 1 10 LYS O 1 14 HIS N . . 2.900 2.911 2.841 2.980 0.080 9 0 "[ . 1]" 3
5 1 11 CYS O 1 15 CYS H . . 1.900 1.979 1.878 2.029 0.129 2 0 "[ . 1]" 3
6 1 11 CYS O 1 15 CYS N . . 2.900 2.842 2.739 2.948 0.048 7 0 "[ . 1]" 3
7 1 12 ASN O 1 16 LYS H . . 1.900 2.037 1.923 2.092 0.192 9 0 "[ . 1]" 3
8 1 12 ASN O 1 16 LYS N . . 2.900 2.825 2.770 2.873 . 0 0 "[ . 1]" 3
9 1 13 ASN O 1 17 SER H . . 1.900 2.078 2.036 2.103 0.203 2 0 "[ . 1]" 3
10 1 13 ASN O 1 17 SER N . . 2.900 2.819 2.784 2.883 . 0 0 "[ . 1]" 3
11 1 14 HIS O 1 18 ILE H . . 1.900 1.999 1.913 2.039 0.139 1 0 "[ . 1]" 3
12 1 14 HIS O 1 18 ILE N . . 2.900 2.875 2.790 2.900 0.000 5 0 "[ . 1]" 3
13 1 15 CYS O 1 19 SER H . . 1.900 2.004 1.943 2.075 0.175 6 0 "[ . 1]" 3
14 1 15 CYS O 1 19 SER N . . 2.900 2.940 2.786 2.999 0.099 5 0 "[ . 1]" 3
15 1 15 CYS O 1 20 CYS H . . 1.900 2.024 2.000 2.064 0.164 9 0 "[ . 1]" 3
16 1 15 CYS O 1 20 CYS N . . 3.000 2.533 2.477 2.779 . 0 0 "[ . 1]" 3
17 1 22 ALA O 1 37 THR H . . 1.900 2.032 1.992 2.056 0.156 1 0 "[ . 1]" 3
18 1 22 ALA O 1 37 THR N . . 2.900 2.872 2.842 2.898 . 0 0 "[ . 1]" 3
19 1 22 ALA H 1 37 THR O . . 1.900 2.099 2.060 2.116 0.216 9 0 "[ . 1]" 3
20 1 22 ALA N 1 37 THR O . . 2.900 3.072 3.018 3.099 0.199 9 0 "[ . 1]" 3
21 1 24 TYR O 1 35 THR H . . 1.900 2.041 2.006 2.093 0.193 6 0 "[ . 1]" 3
22 1 24 TYR O 1 35 THR N . . 2.900 2.902 2.777 2.990 0.090 5 0 "[ . 1]" 3
23 1 24 TYR H 1 35 THR O . . 1.900 2.053 1.959 2.150 0.250 8 0 "[ . 1]" 3
24 1 24 TYR N 1 35 THR O . . 2.900 2.899 2.816 3.035 0.135 8 0 "[ . 1]" 3
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