NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
397567 |
1t0w   |
6123 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t0w
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 276
_Distance_constraint_stats_list.Viol_count 525
_Distance_constraint_stats_list.Viol_total 2481.063
_Distance_constraint_stats_list.Viol_max 0.818
_Distance_constraint_stats_list.Viol_rms 0.0677
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0144
_Distance_constraint_stats_list.Viol_average_violations_only 0.1890
_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 GLU 1.858 0.244 6 0 "[ . 1 . 2 .]"
1 2 GLN 3.624 0.818 4 2 "[ +. 1 . - 2 .]"
1 3 CYS 10.468 0.818 4 2 "[ +. 1 . - 2 .]"
1 4 GLY 6.530 0.402 17 0 "[ . 1 . 2 .]"
1 5 ARG 4.336 0.388 14 0 "[ . 1 . 2 .]"
1 6 GLN 5.367 0.316 9 0 "[ . 1 . 2 .]"
1 7 ALA 0.371 0.099 2 0 "[ . 1 . 2 .]"
1 8 GLY 1.132 0.258 2 0 "[ . 1 . 2 .]"
1 9 GLY 0.785 0.074 2 0 "[ . 1 . 2 .]"
1 10 LYS 4.521 0.412 7 0 "[ . 1 . 2 .]"
1 11 LEU 1.067 0.341 19 0 "[ . 1 . 2 .]"
1 12 CYS 26.041 0.817 5 7 "[ **+ * * *- 2 .]"
1 13 PRO 7.592 0.743 16 2 "[ . 1 -+ 2 .]"
1 14 ASN 1.795 0.600 16 1 "[ . 1 .+ 2 .]"
1 15 ASN 1.840 0.600 16 1 "[ . 1 .+ 2 .]"
1 16 LEU 12.172 0.718 16 2 "[ -. 1 .+ 2 .]"
1 17 CYS 13.337 0.733 18 8 "[** . 1 * . +*2* -*]"
1 18 CYS 25.704 0.817 5 13 "[*** + * ** .- **2* **]"
1 19 SER 4.637 0.316 11 0 "[ . 1 . 2 .]"
1 20 GLN 0.365 0.186 2 0 "[ . 1 . 2 .]"
1 21 TRP 9.976 0.316 11 0 "[ . 1 . 2 .]"
1 22 GLY 9.006 0.367 19 0 "[ . 1 . 2 .]"
1 23 TRP 8.679 0.367 19 0 "[ . 1 . 2 .]"
1 24 CYS 0.924 0.186 14 0 "[ . 1 . 2 .]"
1 25 GLY 7.192 0.367 7 0 "[ . 1 . 2 .]"
1 26 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 27 THR 0.155 0.060 20 0 "[ . 1 . 2 .]"
1 28 ASP 2.189 0.319 10 0 "[ . 1 . 2 .]"
1 29 GLU 3.926 0.677 19 2 "[ . - . +2 .]"
1 30 TYR 6.834 0.677 19 4 "[ * . * . +2 - .]"
1 31 CYS 4.098 0.627 3 2 "[ + . 1 . 2 - .]"
1 32 SER 1.312 0.319 10 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 GLU QB 1 7 ALA MB . . 5.700 2.955 2.180 4.178 . 0 0 "[ . 1 . 2 .]" 1
2 1 1 GLU QB 1 22 GLY H . . 5.500 5.285 4.403 5.744 0.244 6 0 "[ . 1 . 2 .]" 1
3 1 1 GLU QG 1 23 TRP HZ2 . . 5.500 3.909 2.312 5.724 0.224 12 0 "[ . 1 . 2 .]" 1
4 1 1 GLU QG 1 22 GLY QA . . 5.500 3.065 1.966 5.126 . 0 0 "[ . 1 . 2 .]" 1
5 1 2 GLN HA 1 3 CYS H . . 3.500 3.529 3.446 3.575 0.075 12 0 "[ . 1 . 2 .]" 1
6 1 2 GLN HA 1 7 ALA MB . . 7.700 3.527 2.521 4.668 . 0 0 "[ . 1 . 2 .]" 1
7 1 2 GLN HB2 1 3 CYS H . . 5.500 3.537 2.372 4.347 . 0 0 "[ . 1 . 2 .]" 1
8 1 2 GLN HB2 1 23 TRP HA . . 5.500 3.380 2.258 4.960 . 0 0 "[ . 1 . 2 .]" 1
9 1 2 GLN HB2 1 24 CYS H . . 5.500 4.105 2.557 5.344 . 0 0 "[ . 1 . 2 .]" 1
10 1 2 GLN HB3 1 3 CYS H . . 3.500 3.302 2.387 4.318 0.818 4 2 "[ +. 1 . - 2 .]" 1
11 1 2 GLN HG2 1 3 CYS H . . 5.500 4.558 2.666 5.579 0.079 4 0 "[ . 1 . 2 .]" 1
12 1 3 CYS H 1 3 CYS HB3 . . 3.500 3.161 2.488 3.390 . 0 0 "[ . 1 . 2 .]" 1
13 1 3 CYS H 1 7 ALA MB . . 5.700 3.002 2.356 4.082 . 0 0 "[ . 1 . 2 .]" 1
14 1 3 CYS H 1 22 GLY QA . . 5.500 3.090 2.811 3.597 . 0 0 "[ . 1 . 2 .]" 1
15 1 3 CYS HA 1 4 GLY H . . 3.500 2.495 2.247 2.703 . 0 0 "[ . 1 . 2 .]" 1
16 1 3 CYS HA 1 7 ALA MB . . 5.700 2.722 2.260 3.832 . 0 0 "[ . 1 . 2 .]" 1
17 1 3 CYS HA 1 10 LYS H . . 5.500 3.784 3.096 4.807 . 0 0 "[ . 1 . 2 .]" 1
18 1 3 CYS HA 1 10 LYS QB . . 3.500 2.596 2.157 3.912 0.412 7 0 "[ . 1 . 2 .]" 1
19 1 3 CYS HB2 1 4 GLY H . . 5.500 2.419 2.140 3.794 . 0 0 "[ . 1 . 2 .]" 1
20 1 3 CYS HB2 1 7 ALA MB . . 7.700 4.590 4.203 5.531 . 0 0 "[ . 1 . 2 .]" 1
21 1 3 CYS HB2 1 12 CYS HA . . 5.500 4.551 3.507 5.233 . 0 0 "[ . 1 . 2 .]" 1
22 1 3 CYS HB2 1 18 CYS HB3 . . 5.500 4.282 4.033 5.448 . 0 0 "[ . 1 . 2 .]" 1
23 1 3 CYS HB3 1 4 GLY H . . 3.500 3.757 3.645 3.902 0.402 17 0 "[ . 1 . 2 .]" 1
24 1 3 CYS HB3 1 7 ALA MB . . 7.700 4.556 4.240 5.722 . 0 0 "[ . 1 . 2 .]" 1
25 1 3 CYS HB3 1 11 LEU HA . . 5.500 4.119 3.144 4.807 . 0 0 "[ . 1 . 2 .]" 1
26 1 4 GLY H 1 7 ALA MB . . 7.700 3.686 3.058 4.481 . 0 0 "[ . 1 . 2 .]" 1
27 1 4 GLY H 1 10 LYS H . . 5.500 3.501 2.326 4.562 . 0 0 "[ . 1 . 2 .]" 1
28 1 4 GLY H 1 10 LYS QB . . 5.500 3.782 3.377 4.665 . 0 0 "[ . 1 . 2 .]" 1
29 1 4 GLY HA2 1 5 ARG H . . 3.500 2.822 2.231 3.543 0.043 18 0 "[ . 1 . 2 .]" 1
30 1 4 GLY HA3 1 5 ARG H . . 3.500 2.393 2.136 2.839 . 0 0 "[ . 1 . 2 .]" 1
31 1 5 ARG H 1 5 ARG QB . . 3.500 2.399 2.069 2.767 . 0 0 "[ . 1 . 2 .]" 1
32 1 5 ARG H 1 5 ARG QG . . 3.500 2.889 1.953 3.888 0.388 14 0 "[ . 1 . 2 .]" 1
33 1 5 ARG H 1 5 ARG HD2 . . 5.500 4.457 3.210 5.739 0.239 19 0 "[ . 1 . 2 .]" 1
34 1 5 ARG H 1 6 GLN H . . 5.500 3.326 2.782 4.583 . 0 0 "[ . 1 . 2 .]" 1
35 1 5 ARG HA 1 5 ARG HD2 . . 5.500 4.433 2.427 5.292 . 0 0 "[ . 1 . 2 .]" 1
36 1 5 ARG HA 1 6 GLN H . . 5.500 3.458 2.134 3.630 . 0 0 "[ . 1 . 2 .]" 1
37 1 5 ARG HA 1 7 ALA H . . 5.500 4.041 3.735 4.546 . 0 0 "[ . 1 . 2 .]" 1
38 1 5 ARG HA 1 8 GLY H . . 5.500 3.811 3.365 5.267 . 0 0 "[ . 1 . 2 .]" 1
39 1 5 ARG HA 1 9 GLY H . . 5.500 3.321 2.668 4.268 . 0 0 "[ . 1 . 2 .]" 1
40 1 5 ARG QB 1 5 ARG HD2 . . 3.500 2.893 2.439 3.295 . 0 0 "[ . 1 . 2 .]" 1
41 1 5 ARG QB 1 6 GLN H . . 5.500 2.457 1.927 3.818 . 0 0 "[ . 1 . 2 .]" 1
42 1 5 ARG QB 1 6 GLN QE . . 5.500 3.773 2.387 5.816 0.316 9 0 "[ . 1 . 2 .]" 1
43 1 5 ARG QG 1 6 GLN H . . 5.500 3.658 1.924 4.333 . 0 0 "[ . 1 . 2 .]" 1
44 1 5 ARG QG 1 6 GLN QE . . 5.500 4.642 2.340 5.439 . 0 0 "[ . 1 . 2 .]" 1
45 1 5 ARG HE 1 6 GLN QB . . 5.500 4.476 3.652 5.740 0.240 12 0 "[ . 1 . 2 .]" 1
46 1 6 GLN H 1 6 GLN QB . . 3.500 2.543 2.215 3.326 . 0 0 "[ . 1 . 2 .]" 1
47 1 6 GLN H 1 6 GLN HG2 . . 5.500 3.656 2.697 4.440 . 0 0 "[ . 1 . 2 .]" 1
48 1 6 GLN H 1 6 GLN HG3 . . 5.500 3.290 2.815 3.799 . 0 0 "[ . 1 . 2 .]" 1
49 1 6 GLN H 1 7 ALA H . . 3.500 2.908 2.355 3.599 0.099 2 0 "[ . 1 . 2 .]" 1
50 1 6 GLN HA 1 6 GLN QE . . 5.500 4.653 4.069 5.362 . 0 0 "[ . 1 . 2 .]" 1
51 1 6 GLN HA 1 7 ALA H . . 5.500 3.380 2.198 3.600 . 0 0 "[ . 1 . 2 .]" 1
52 1 6 GLN QB 1 7 ALA H . . 5.500 3.419 2.636 3.913 . 0 0 "[ . 1 . 2 .]" 1
53 1 6 GLN QB 1 22 GLY QA . . 5.500 3.805 2.492 5.219 . 0 0 "[ . 1 . 2 .]" 1
54 1 6 GLN QB 1 21 TRP HH2 . . 5.500 5.602 4.827 5.772 0.272 11 0 "[ . 1 . 2 .]" 1
55 1 6 GLN QB 1 21 TRP HZ3 . . 5.500 4.019 3.152 5.357 . 0 0 "[ . 1 . 2 .]" 1
56 1 6 GLN QE 1 21 TRP HE3 . . 5.500 2.957 2.066 4.021 . 0 0 "[ . 1 . 2 .]" 1
57 1 6 GLN QE 1 21 TRP H . . 5.500 4.682 4.040 5.709 0.209 20 0 "[ . 1 . 2 .]" 1
58 1 6 GLN QE 1 21 TRP HA . . 5.500 2.644 2.055 3.950 . 0 0 "[ . 1 . 2 .]" 1
59 1 6 GLN QE 1 22 GLY QA . . 5.500 3.376 1.799 4.800 . 0 0 "[ . 1 . 2 .]" 1
60 1 7 ALA H 1 8 GLY H . . 3.500 2.484 1.847 3.501 0.001 11 0 "[ . 1 . 2 .]" 1
61 1 7 ALA H 1 9 GLY H . . 5.500 3.464 2.834 5.043 . 0 0 "[ . 1 . 2 .]" 1
62 1 7 ALA HA 1 8 GLY H . . 3.500 3.187 2.464 3.564 0.064 3 0 "[ . 1 . 2 .]" 1
63 1 7 ALA MB 1 8 GLY H . . 7.700 3.478 2.717 3.743 . 0 0 "[ . 1 . 2 .]" 1
64 1 7 ALA MB 1 8 GLY HA3 . . 7.700 4.500 4.364 4.618 . 0 0 "[ . 1 . 2 .]" 1
65 1 7 ALA MB 1 9 GLY H . . 7.700 3.657 3.142 4.784 . 0 0 "[ . 1 . 2 .]" 1
66 1 7 ALA MB 1 10 LYS H . . 7.700 3.399 2.647 5.481 . 0 0 "[ . 1 . 2 .]" 1
67 1 7 ALA MB 1 10 LYS QB . . 5.700 2.975 2.164 4.061 . 0 0 "[ . 1 . 2 .]" 1
68 1 8 GLY H 1 9 GLY H . . 5.500 2.660 2.337 3.230 . 0 0 "[ . 1 . 2 .]" 1
69 1 8 GLY HA2 1 9 GLY H . . 3.500 2.955 2.340 3.278 . 0 0 "[ . 1 . 2 .]" 1
70 1 8 GLY HA2 1 10 LYS H . . 5.500 4.678 4.404 5.758 0.258 2 0 "[ . 1 . 2 .]" 1
71 1 8 GLY HA3 1 9 GLY H . . 3.500 3.509 3.424 3.574 0.074 2 0 "[ . 1 . 2 .]" 1
72 1 9 GLY H 1 10 LYS H . . 3.500 2.790 2.356 3.531 0.031 9 0 "[ . 1 . 2 .]" 1
73 1 9 GLY H 1 10 LYS QB . . 5.500 4.596 4.012 5.254 . 0 0 "[ . 1 . 2 .]" 1
74 1 9 GLY HA2 1 10 LYS H . . 5.500 3.288 2.351 3.538 . 0 0 "[ . 1 . 2 .]" 1
75 1 10 LYS H 1 10 LYS QB . . 3.500 2.364 2.117 3.014 . 0 0 "[ . 1 . 2 .]" 1
76 1 10 LYS H 1 10 LYS QG . . 3.500 3.204 2.089 3.898 0.398 6 0 "[ . 1 . 2 .]" 1
77 1 10 LYS H 1 11 LEU H . . 5.500 4.532 3.660 4.681 . 0 0 "[ . 1 . 2 .]" 1
78 1 10 LYS HA 1 11 LEU H . . 2.600 2.302 2.100 2.529 . 0 0 "[ . 1 . 2 .]" 1
79 1 11 LEU H 1 11 LEU HB2 . . 2.600 2.511 2.291 2.599 . 0 0 "[ . 1 . 2 .]" 1
80 1 11 LEU H 1 11 LEU HG . . 3.500 2.604 2.060 3.606 0.106 8 0 "[ . 1 . 2 .]" 1
81 1 11 LEU HA 1 11 LEU HG . . 3.500 3.221 2.397 3.628 0.128 8 0 "[ . 1 . 2 .]" 1
82 1 11 LEU HA 1 12 CYS H . . 2.600 2.589 2.415 2.662 0.062 2 0 "[ . 1 . 2 .]" 1
83 1 11 LEU HB2 1 11 LEU HG . . 2.600 2.444 2.374 2.941 0.341 19 0 "[ . 1 . 2 .]" 1
84 1 11 LEU HB2 1 12 CYS H . . 3.500 3.190 3.020 3.475 . 0 0 "[ . 1 . 2 .]" 1
85 1 11 LEU HG 1 12 CYS H . . 5.500 4.766 3.966 4.901 . 0 0 "[ . 1 . 2 .]" 1
86 1 11 LEU MD1 1 12 CYS H . . 7.700 4.090 3.111 4.668 . 0 0 "[ . 1 . 2 .]" 1
87 1 11 LEU MD2 1 12 CYS H . . 7.700 3.619 3.416 4.610 . 0 0 "[ . 1 . 2 .]" 1
88 1 12 CYS H 1 12 CYS HB2 . . 3.500 2.300 2.211 2.416 . 0 0 "[ . 1 . 2 .]" 1
89 1 12 CYS H 1 12 CYS HB3 . . 3.500 3.557 3.513 3.617 0.117 4 0 "[ . 1 . 2 .]" 1
90 1 12 CYS H 1 13 PRO HD2 . . 5.500 4.945 4.778 5.218 . 0 0 "[ . 1 . 2 .]" 1
91 1 12 CYS H 1 18 CYS HB3 . . 5.500 5.684 5.112 6.317 0.817 5 5 "[ * + * * .- 2 .]" 1
92 1 12 CYS HA 1 13 PRO HD2 . . 3.500 2.680 2.395 3.143 . 0 0 "[ . 1 . 2 .]" 1
93 1 12 CYS HA 1 13 PRO HD3 . . 3.500 2.230 2.043 2.526 . 0 0 "[ . 1 . 2 .]" 1
94 1 12 CYS HA 1 24 CYS HB2 . . 5.500 4.911 4.540 5.253 . 0 0 "[ . 1 . 2 .]" 1
95 1 12 CYS HB2 1 13 PRO HD2 . . 3.500 3.798 3.682 4.243 0.743 16 2 "[ . 1 -+ 2 .]" 1
96 1 12 CYS HB2 1 13 PRO HD3 . . 5.500 4.532 4.083 4.777 . 0 0 "[ . 1 . 2 .]" 1
97 1 12 CYS HB2 1 16 LEU H . . 5.500 3.974 3.377 4.489 . 0 0 "[ . 1 . 2 .]" 1
98 1 12 CYS HB2 1 16 LEU HB3 . . 5.500 4.182 3.499 4.911 . 0 0 "[ . 1 . 2 .]" 1
99 1 12 CYS HB2 1 16 LEU HB2 . . 3.500 3.249 2.684 3.786 0.286 16 0 "[ . 1 . 2 .]" 1
100 1 12 CYS HB2 1 16 LEU QD . . 7.700 4.527 4.027 5.023 . 0 0 "[ . 1 . 2 .]" 1
101 1 12 CYS HB2 1 24 CYS HB3 . . 5.500 4.023 3.806 4.240 . 0 0 "[ . 1 . 2 .]" 1
102 1 12 CYS HB3 1 13 PRO HD2 . . 3.500 2.200 2.048 2.721 . 0 0 "[ . 1 . 2 .]" 1
103 1 12 CYS HB3 1 13 PRO HD3 . . 5.500 3.290 2.724 3.628 . 0 0 "[ . 1 . 2 .]" 1
104 1 12 CYS HB3 1 16 LEU H . . 3.500 3.723 3.159 4.207 0.707 4 1 "[ +. 1 . 2 .]" 1
105 1 12 CYS HB3 1 16 LEU HB3 . . 3.500 3.487 2.880 4.218 0.718 16 1 "[ . 1 .+ 2 .]" 1
106 1 12 CYS HB3 1 16 LEU HB2 . . 3.500 2.348 2.129 3.062 . 0 0 "[ . 1 . 2 .]" 1
107 1 12 CYS HB3 1 16 LEU QD . . 5.700 3.424 2.821 4.430 . 0 0 "[ . 1 . 2 .]" 1
108 1 13 PRO HA 1 14 ASN H . . 2.600 2.338 2.185 2.593 . 0 0 "[ . 1 . 2 .]" 1
109 1 13 PRO HA 1 15 ASN H . . 5.500 4.531 3.481 5.032 . 0 0 "[ . 1 . 2 .]" 1
110 1 13 PRO HB2 1 14 ASN H . . 3.500 2.593 2.267 3.458 . 0 0 "[ . 1 . 2 .]" 1
111 1 13 PRO HB2 1 15 ASN H . . 5.500 4.774 4.415 5.180 . 0 0 "[ . 1 . 2 .]" 1
112 1 13 PRO HB2 1 16 LEU QD . . 7.700 4.399 3.067 5.102 . 0 0 "[ . 1 . 2 .]" 1
113 1 13 PRO HB3 1 14 ASN H . . 3.500 3.311 2.613 3.460 . 0 0 "[ . 1 . 2 .]" 1
114 1 13 PRO HG2 1 16 LEU QD . . 7.700 2.952 2.445 6.315 . 0 0 "[ . 1 . 2 .]" 1
115 1 13 PRO HD2 1 16 LEU HB2 . . 5.500 3.304 2.806 4.969 . 0 0 "[ . 1 . 2 .]" 1
116 1 13 PRO HD2 1 16 LEU QD . . 5.700 2.999 2.259 5.355 . 0 0 "[ . 1 . 2 .]" 1
117 1 13 PRO HD2 1 24 CYS HA . . 5.500 5.115 4.731 5.650 0.150 4 0 "[ . 1 . 2 .]" 1
118 1 13 PRO HD3 1 16 LEU QD . . 7.700 4.318 3.671 6.572 . 0 0 "[ . 1 . 2 .]" 1
119 1 14 ASN H 1 14 ASN HA . . 2.600 2.244 2.225 2.283 . 0 0 "[ . 1 . 2 .]" 1
120 1 14 ASN H 1 14 ASN QB . . 3.500 2.937 2.742 3.319 . 0 0 "[ . 1 . 2 .]" 1
121 1 14 ASN HA 1 15 ASN H . . 3.500 3.472 3.169 3.532 0.032 17 0 "[ . 1 . 2 .]" 1
122 1 14 ASN QB 1 15 ASN H . . 3.500 2.366 2.025 3.620 0.120 6 0 "[ . 1 . 2 .]" 1
123 1 14 ASN QB 1 16 LEU H . . 5.500 3.665 2.854 3.999 . 0 0 "[ . 1 . 2 .]" 1
124 1 14 ASN QB 1 16 LEU HG . . 5.500 3.055 2.075 3.866 . 0 0 "[ . 1 . 2 .]" 1
125 1 14 ASN QB 1 16 LEU QD . . 7.700 3.395 2.389 4.143 . 0 0 "[ . 1 . 2 .]" 1
126 1 14 ASN QB 1 15 ASN HD21 . . 5.500 5.127 3.752 6.100 0.600 16 1 "[ . 1 .+ 2 .]" 1
127 1 15 ASN H 1 16 LEU H . . 3.500 2.013 1.859 2.555 . 0 0 "[ . 1 . 2 .]" 1
128 1 15 ASN HA 1 16 LEU H . . 3.500 3.181 3.003 3.354 . 0 0 "[ . 1 . 2 .]" 1
129 1 15 ASN HA 1 16 LEU QD . . 5.500 4.849 4.573 4.986 . 0 0 "[ . 1 . 2 .]" 1
130 1 15 ASN HB2 1 15 ASN HD21 . . 3.500 2.484 2.234 3.546 0.046 13 0 "[ . 1 . 2 .]" 1
131 1 16 LEU H 1 16 LEU HB3 . . 3.500 3.501 3.473 3.558 0.058 17 0 "[ . 1 . 2 .]" 1
132 1 16 LEU H 1 16 LEU HB2 . . 3.500 2.392 2.287 2.610 . 0 0 "[ . 1 . 2 .]" 1
133 1 16 LEU H 1 16 LEU HG . . 3.500 2.482 2.158 2.933 . 0 0 "[ . 1 . 2 .]" 1
134 1 16 LEU HA 1 16 LEU HG . . 3.500 3.201 3.033 3.403 . 0 0 "[ . 1 . 2 .]" 1
135 1 16 LEU HA 1 17 CYS H . . 2.600 2.304 2.161 2.476 . 0 0 "[ . 1 . 2 .]" 1
136 1 16 LEU HA 1 25 GLY H . . 5.500 4.647 4.323 5.023 . 0 0 "[ . 1 . 2 .]" 1
137 1 16 LEU HB3 1 17 CYS H . . 3.500 2.407 2.156 2.673 . 0 0 "[ . 1 . 2 .]" 1
138 1 16 LEU HB3 1 24 CYS HA . . 5.500 4.298 3.858 4.673 . 0 0 "[ . 1 . 2 .]" 1
139 1 16 LEU HB3 1 24 CYS HB3 . . 3.500 3.251 2.784 3.634 0.134 15 0 "[ . 1 . 2 .]" 1
140 1 16 LEU HB3 1 24 CYS HB2 . . 5.500 4.860 4.365 5.214 . 0 0 "[ . 1 . 2 .]" 1
141 1 16 LEU HB3 1 25 GLY H . . 3.500 2.727 2.529 2.976 . 0 0 "[ . 1 . 2 .]" 1
142 1 16 LEU HB3 1 26 SER HA . . 5.500 4.035 3.593 4.700 . 0 0 "[ . 1 . 2 .]" 1
143 1 16 LEU HB2 1 17 CYS H . . 3.500 3.533 3.473 3.585 0.085 21 0 "[ . 1 . 2 .]" 1
144 1 16 LEU HB2 1 24 CYS HA . . 5.500 4.671 3.953 5.299 . 0 0 "[ . 1 . 2 .]" 1
145 1 16 LEU HB2 1 24 CYS HB3 . . 3.500 3.085 2.520 3.662 0.162 24 0 "[ . 1 . 2 .]" 1
146 1 16 LEU HB2 1 24 CYS HB2 . . 5.500 4.756 4.169 5.318 . 0 0 "[ . 1 . 2 .]" 1
147 1 16 LEU HB2 1 25 GLY H . . 5.500 3.795 3.214 4.191 . 0 0 "[ . 1 . 2 .]" 1
148 1 16 LEU QD 1 17 CYS H . . 5.700 3.220 2.832 3.640 . 0 0 "[ . 1 . 2 .]" 1
149 1 16 LEU QD 1 18 CYS HB2 . . 7.700 6.491 6.182 6.776 . 0 0 "[ . 1 . 2 .]" 1
150 1 16 LEU QD 1 24 CYS HB3 . . 5.700 2.709 2.145 3.323 . 0 0 "[ . 1 . 2 .]" 1
151 1 16 LEU QD 1 24 CYS HB2 . . 5.700 3.512 2.808 4.168 . 0 0 "[ . 1 . 2 .]" 1
152 1 16 LEU QD 1 25 GLY H . . 7.700 3.370 3.158 3.506 . 0 0 "[ . 1 . 2 .]" 1
153 1 16 LEU QD 1 25 GLY QA . . 5.700 2.783 2.144 3.554 . 0 0 "[ . 1 . 2 .]" 1
154 1 16 LEU QD 1 26 SER H . . 7.700 3.155 2.321 4.095 . 0 0 "[ . 1 . 2 .]" 1
155 1 16 LEU QD 1 26 SER HA . . 5.700 2.847 2.142 4.273 . 0 0 "[ . 1 . 2 .]" 1
156 1 16 LEU QD 1 26 SER HB2 . . 5.700 2.588 1.988 3.667 . 0 0 "[ . 1 . 2 .]" 1
157 1 16 LEU QD 1 26 SER HB3 . . 5.700 2.606 1.990 3.518 . 0 0 "[ . 1 . 2 .]" 1
158 1 16 LEU QD 1 27 THR MG . . 5.500 4.428 4.383 4.469 . 0 0 "[ . 1 . 2 .]" 1
159 1 16 LEU QD 1 24 CYS HA . . 7.700 4.343 3.940 4.801 . 0 0 "[ . 1 . 2 .]" 1
160 1 17 CYS H 1 17 CYS QB . . 3.500 2.402 2.150 2.877 . 0 0 "[ . 1 . 2 .]" 1
161 1 17 CYS H 1 18 CYS HB2 . . 5.500 5.947 5.772 6.233 0.733 18 8 "[** . 1 * . +*2* -*]" 1
162 1 17 CYS H 1 24 CYS HA . . 5.500 4.912 4.566 5.196 . 0 0 "[ . 1 . 2 .]" 1
163 1 17 CYS H 1 25 GLY H . . 3.500 3.063 2.776 3.343 . 0 0 "[ . 1 . 2 .]" 1
164 1 17 CYS H 1 26 SER HA . . 5.500 2.993 1.992 3.570 . 0 0 "[ . 1 . 2 .]" 1
165 1 17 CYS HA 1 18 CYS H . . 2.600 2.605 2.375 2.734 0.134 14 0 "[ . 1 . 2 .]" 1
166 1 17 CYS QB 1 18 CYS H . . 5.500 2.291 1.919 2.848 . 0 0 "[ . 1 . 2 .]" 1
167 1 17 CYS QB 1 25 GLY H . . 5.500 3.639 3.196 4.644 . 0 0 "[ . 1 . 2 .]" 1
168 1 17 CYS QB 1 31 CYS HA . . 3.500 2.181 1.924 2.499 . 0 0 "[ . 1 . 2 .]" 1
169 1 17 CYS QB 1 24 CYS HA . . 5.500 4.973 4.594 5.686 0.186 14 0 "[ . 1 . 2 .]" 1
170 1 18 CYS H 1 18 CYS HB2 . . 3.500 3.248 3.030 3.409 . 0 0 "[ . 1 . 2 .]" 1
171 1 18 CYS H 1 18 CYS HB3 . . 3.500 2.725 2.606 2.814 . 0 0 "[ . 1 . 2 .]" 1
172 1 18 CYS H 1 19 SER H . . 5.500 4.198 3.814 4.447 . 0 0 "[ . 1 . 2 .]" 1
173 1 18 CYS H 1 25 GLY QA . . 5.500 5.773 5.136 5.867 0.367 7 0 "[ . 1 . 2 .]" 1
174 1 18 CYS HA 1 19 SER H . . 2.600 2.195 2.108 2.341 . 0 0 "[ . 1 . 2 .]" 1
175 1 18 CYS HA 1 24 CYS HA . . 3.500 2.403 2.028 2.657 . 0 0 "[ . 1 . 2 .]" 1
176 1 18 CYS HA 1 25 GLY H . . 5.500 3.536 3.264 3.869 . 0 0 "[ . 1 . 2 .]" 1
177 1 18 CYS HB2 1 19 SER H . . 5.500 4.269 4.077 4.491 . 0 0 "[ . 1 . 2 .]" 1
178 1 18 CYS HB3 1 19 SER H . . 5.500 4.196 3.855 4.459 . 0 0 "[ . 1 . 2 .]" 1
179 1 19 SER H 1 19 SER QB . . 3.500 2.334 2.209 2.598 . 0 0 "[ . 1 . 2 .]" 1
180 1 19 SER H 1 23 TRP H . . 3.500 2.524 2.269 2.997 . 0 0 "[ . 1 . 2 .]" 1
181 1 19 SER H 1 24 CYS HA . . 5.500 3.576 3.344 3.738 . 0 0 "[ . 1 . 2 .]" 1
182 1 19 SER H 1 25 GLY H . . 5.500 4.693 3.926 5.134 . 0 0 "[ . 1 . 2 .]" 1
183 1 19 SER H 1 30 TYR HA . . 5.500 3.835 2.782 5.237 . 0 0 "[ . 1 . 2 .]" 1
184 1 19 SER H 1 30 TYR HB3 . . 5.500 3.922 2.948 4.612 . 0 0 "[ . 1 . 2 .]" 1
185 1 19 SER H 1 30 TYR CG . . 5.700 4.670 3.808 5.264 . 0 0 "[ . 1 . 2 .]" 1
186 1 19 SER HA 1 20 GLN H . . 3.500 2.342 2.142 2.559 . 0 0 "[ . 1 . 2 .]" 1
187 1 19 SER HA 1 21 TRP H . . 5.500 3.992 3.629 4.412 . 0 0 "[ . 1 . 2 .]" 1
188 1 19 SER HA 1 30 TYR HA . . 5.500 2.404 1.966 2.993 . 0 0 "[ . 1 . 2 .]" 1
189 1 19 SER HA 1 30 TYR CG . . 7.700 4.550 3.304 5.298 . 0 0 "[ . 1 . 2 .]" 1
190 1 19 SER QB 1 20 GLN H . . 5.500 2.476 2.083 3.484 . 0 0 "[ . 1 . 2 .]" 1
191 1 19 SER QB 1 21 TRP HD1 . . 5.500 5.607 4.729 5.816 0.316 11 0 "[ . 1 . 2 .]" 1
192 1 19 SER QB 1 23 TRP H . . 3.500 2.752 1.978 3.191 . 0 0 "[ . 1 . 2 .]" 1
193 1 19 SER QB 1 30 TYR H . . 5.500 4.865 2.581 5.666 0.166 11 0 "[ . 1 . 2 .]" 1
194 1 19 SER QB 1 30 TYR CG . . 7.700 3.365 2.635 3.796 . 0 0 "[ . 1 . 2 .]" 1
195 1 19 SER QB 1 21 TRP H . . 5.500 2.672 2.426 2.963 . 0 0 "[ . 1 . 2 .]" 1
196 1 19 SER QB 1 30 TYR HA . . 5.500 2.633 2.098 3.425 . 0 0 "[ . 1 . 2 .]" 1
197 1 20 GLN H 1 21 TRP H . . 5.500 2.649 2.299 3.101 . 0 0 "[ . 1 . 2 .]" 1
198 1 20 GLN HA 1 21 TRP H . . 5.500 3.489 3.319 3.614 . 0 0 "[ . 1 . 2 .]" 1
199 1 20 GLN HA 1 22 GLY H . . 5.500 4.425 3.458 5.343 . 0 0 "[ . 1 . 2 .]" 1
200 1 20 GLN QE 1 31 CYS H . . 5.500 4.654 3.567 5.686 0.186 2 0 "[ . 1 . 2 .]" 1
201 1 21 TRP H 1 21 TRP HB2 . . 3.500 2.306 2.070 2.626 . 0 0 "[ . 1 . 2 .]" 1
202 1 21 TRP H 1 22 GLY H . . 3.500 2.458 2.006 2.986 . 0 0 "[ . 1 . 2 .]" 1
203 1 21 TRP HA 1 22 GLY H . . 5.500 3.503 3.153 3.644 . 0 0 "[ . 1 . 2 .]" 1
204 1 21 TRP HB2 1 22 GLY H . . 5.500 3.579 2.797 4.224 . 0 0 "[ . 1 . 2 .]" 1
205 1 21 TRP HB2 1 23 TRP HD1 . . 3.500 3.386 2.682 3.646 0.146 8 0 "[ . 1 . 2 .]" 1
206 1 21 TRP HB3 1 23 TRP HD1 . . 2.600 2.465 2.220 2.744 0.144 5 0 "[ . 1 . 2 .]" 1
207 1 22 GLY H 1 23 TRP H . . 3.500 2.107 1.931 2.528 . 0 0 "[ . 1 . 2 .]" 1
208 1 22 GLY QA 1 23 TRP H . . 5.500 2.876 2.672 3.019 . 0 0 "[ . 1 . 2 .]" 1
209 1 22 GLY QA 1 23 TRP HD1 . . 5.500 3.884 3.225 4.632 . 0 0 "[ . 1 . 2 .]" 1
210 1 22 GLY QA 1 23 TRP HE3 . . 5.500 5.795 5.729 5.867 0.367 19 0 "[ . 1 . 2 .]" 1
211 1 23 TRP HA 1 23 TRP HE3 . . 3.500 2.791 2.604 3.050 . 0 0 "[ . 1 . 2 .]" 1
212 1 23 TRP HA 1 24 CYS H . . 3.500 2.393 2.160 2.708 . 0 0 "[ . 1 . 2 .]" 1
213 1 23 TRP HB2 1 30 TYR CZ . . 5.700 4.325 3.865 4.593 . 0 0 "[ . 1 . 2 .]" 1
214 1 23 TRP HB3 1 23 TRP HE3 . . 3.500 2.729 2.574 2.826 . 0 0 "[ . 1 . 2 .]" 1
215 1 23 TRP HB3 1 24 CYS H . . 5.500 2.784 2.339 3.239 . 0 0 "[ . 1 . 2 .]" 1
216 1 23 TRP HB3 1 30 TYR CZ . . 5.700 4.772 4.509 5.095 . 0 0 "[ . 1 . 2 .]" 1
217 1 23 TRP HE3 1 24 CYS H . . 5.500 3.481 3.057 4.157 . 0 0 "[ . 1 . 2 .]" 1
218 1 24 CYS H 1 24 CYS HB2 . . 3.500 2.389 2.292 2.600 . 0 0 "[ . 1 . 2 .]" 1
219 1 24 CYS HA 1 25 GLY H . . 2.600 2.256 2.140 2.362 . 0 0 "[ . 1 . 2 .]" 1
220 1 24 CYS HA 1 25 GLY QA . . 5.500 3.916 3.819 3.987 . 0 0 "[ . 1 . 2 .]" 1
221 1 24 CYS HA 1 30 TYR CG . . 7.700 5.311 4.472 5.762 . 0 0 "[ . 1 . 2 .]" 1
222 1 24 CYS HB3 1 25 GLY H . . 3.500 2.951 2.570 3.387 . 0 0 "[ . 1 . 2 .]" 1
223 1 25 GLY H 1 26 SER H . . 5.500 4.135 2.410 4.500 . 0 0 "[ . 1 . 2 .]" 1
224 1 25 GLY H 1 30 TYR HB3 . . 5.500 3.299 2.845 4.233 . 0 0 "[ . 1 . 2 .]" 1
225 1 25 GLY H 1 30 TYR HB2 . . 5.500 4.315 3.606 4.987 . 0 0 "[ . 1 . 2 .]" 1
226 1 25 GLY H 1 30 TYR CG . . 5.700 4.630 3.794 5.406 . 0 0 "[ . 1 . 2 .]" 1
227 1 25 GLY QA 1 26 SER H . . 3.500 2.285 2.131 2.655 . 0 0 "[ . 1 . 2 .]" 1
228 1 25 GLY QA 1 27 THR H . . 5.500 3.199 2.687 3.628 . 0 0 "[ . 1 . 2 .]" 1
229 1 25 GLY QA 1 30 TYR CG . . 5.500 2.784 2.358 3.692 . 0 0 "[ . 1 . 2 .]" 1
230 1 25 GLY QA 1 30 TYR CZ . . 7.700 4.380 3.315 5.567 . 0 0 "[ . 1 . 2 .]" 1
231 1 26 SER H 1 27 THR H . . 3.500 2.730 2.349 3.413 . 0 0 "[ . 1 . 2 .]" 1
232 1 26 SER H 1 27 THR HA . . 5.500 4.863 4.556 5.235 . 0 0 "[ . 1 . 2 .]" 1
233 1 26 SER H 1 27 THR MG . . 7.700 2.795 2.112 4.340 . 0 0 "[ . 1 . 2 .]" 1
234 1 26 SER H 1 30 TYR CG . . 7.700 4.986 3.981 6.954 . 0 0 "[ . 1 . 2 .]" 1
235 1 26 SER HA 1 27 THR H . . 5.500 3.031 2.612 3.327 . 0 0 "[ . 1 . 2 .]" 1
236 1 26 SER HB3 1 27 THR MG . . 5.500 3.570 2.321 4.950 . 0 0 "[ . 1 . 2 .]" 1
237 1 27 THR H 1 30 TYR HB3 . . 5.500 3.837 3.181 5.500 0.000 6 0 "[ . 1 . 2 .]" 1
238 1 27 THR H 1 30 TYR HB2 . . 5.500 2.694 2.101 4.371 . 0 0 "[ . 1 . 2 .]" 1
239 1 27 THR H 1 30 TYR CG . . 7.700 4.479 3.720 6.245 . 0 0 "[ . 1 . 2 .]" 1
240 1 27 THR HA 1 28 ASP H . . 3.500 2.504 2.274 3.124 . 0 0 "[ . 1 . 2 .]" 1
241 1 27 THR HA 1 29 GLU H . . 5.500 4.874 4.401 5.560 0.060 20 0 "[ . 1 . 2 .]" 1
242 1 27 THR HA 1 30 TYR CG . . 7.700 6.736 6.035 7.438 . 0 0 "[ . 1 . 2 .]" 1
243 1 27 THR HB 1 28 ASP H . . 3.500 2.585 2.021 3.449 . 0 0 "[ . 1 . 2 .]" 1
244 1 27 THR HB 1 29 GLU H . . 5.500 3.842 3.061 5.334 . 0 0 "[ . 1 . 2 .]" 1
245 1 27 THR MG 1 28 ASP H . . 7.700 3.845 3.490 4.010 . 0 0 "[ . 1 . 2 .]" 1
246 1 27 THR MG 1 30 TYR CG . . 7.700 5.011 3.426 5.546 . 0 0 "[ . 1 . 2 .]" 1
247 1 27 THR MG 1 30 TYR CZ . . 7.700 6.015 3.897 6.453 . 0 0 "[ . 1 . 2 .]" 1
248 1 28 ASP H 1 28 ASP HB2 . . 3.500 2.778 2.381 3.508 0.008 12 0 "[ . 1 . 2 .]" 1
249 1 28 ASP H 1 29 GLU H . . 5.500 2.979 2.113 3.871 . 0 0 "[ . 1 . 2 .]" 1
250 1 28 ASP HA 1 29 GLU H . . 5.500 3.565 3.474 3.620 . 0 0 "[ . 1 . 2 .]" 1
251 1 28 ASP HA 1 30 TYR H . . 5.500 4.115 3.318 5.647 0.147 5 0 "[ . 1 . 2 .]" 1
252 1 28 ASP HA 1 31 CYS H . . 3.500 3.257 2.597 3.655 0.155 20 0 "[ . 1 . 2 .]" 1
253 1 28 ASP HA 1 31 CYS QB . . 3.500 2.632 2.024 3.619 0.119 2 0 "[ . 1 . 2 .]" 1
254 1 28 ASP HA 1 32 SER H . . 5.500 3.482 2.651 4.816 . 0 0 "[ . 1 . 2 .]" 1
255 1 28 ASP HB2 1 29 GLU H . . 5.500 3.418 2.477 4.114 . 0 0 "[ . 1 . 2 .]" 1
256 1 28 ASP HB2 1 32 SER QB . . 5.500 5.333 4.840 5.819 0.319 10 0 "[ . 1 . 2 .]" 1
257 1 29 GLU H 1 29 GLU HB2 . . 3.500 3.162 2.071 3.628 0.128 11 0 "[ . 1 . 2 .]" 1
258 1 29 GLU H 1 29 GLU HG2 . . 5.500 3.671 3.219 4.781 . 0 0 "[ . 1 . 2 .]" 1
259 1 29 GLU H 1 29 GLU HG3 . . 5.500 3.505 2.173 4.470 . 0 0 "[ . 1 . 2 .]" 1
260 1 29 GLU H 1 30 TYR H . . 5.500 2.727 2.191 4.528 . 0 0 "[ . 1 . 2 .]" 1
261 1 29 GLU H 1 30 TYR CG . . 7.700 5.558 4.876 5.993 . 0 0 "[ . 1 . 2 .]" 1
262 1 29 GLU H 1 31 CYS H . . 5.500 4.028 3.463 4.344 . 0 0 "[ . 1 . 2 .]" 1
263 1 29 GLU HB2 1 30 TYR H . . 5.500 3.889 3.095 4.379 . 0 0 "[ . 1 . 2 .]" 1
264 1 29 GLU HB2 1 30 TYR CG . . 5.700 5.422 3.769 6.377 0.677 19 2 "[ . - . +2 .]" 1
265 1 30 TYR H 1 30 TYR HB2 . . 3.500 2.472 2.161 3.705 0.205 5 0 "[ . 1 . 2 .]" 1
266 1 30 TYR H 1 31 CYS H . . 5.500 2.399 2.011 2.857 . 0 0 "[ . 1 . 2 .]" 1
267 1 30 TYR H 1 31 CYS HA . . 5.500 5.000 4.776 5.448 . 0 0 "[ . 1 . 2 .]" 1
268 1 30 TYR HA 1 31 CYS H . . 5.500 3.439 2.972 3.638 . 0 0 "[ . 1 . 2 .]" 1
269 1 30 TYR HB3 1 31 CYS H . . 5.500 3.965 3.047 4.449 . 0 0 "[ . 1 . 2 .]" 1
270 1 30 TYR HB2 1 31 CYS H . . 3.500 3.359 2.555 4.127 0.627 3 2 "[ + . 1 . 2 - .]" 1
271 1 31 CYS H 1 31 CYS QB . . 3.500 2.433 2.168 2.768 . 0 0 "[ . 1 . 2 .]" 1
272 1 31 CYS H 1 32 SER H . . 5.500 2.350 1.936 2.922 . 0 0 "[ . 1 . 2 .]" 1
273 1 31 CYS H 1 32 SER QB . . 5.500 4.397 3.659 5.355 . 0 0 "[ . 1 . 2 .]" 1
274 1 31 CYS HA 1 32 SER H . . 5.500 3.532 3.248 3.671 . 0 0 "[ . 1 . 2 .]" 1
275 1 31 CYS QB 1 32 SER H . . 5.500 2.857 2.002 3.619 . 0 0 "[ . 1 . 2 .]" 1
276 1 32 SER H 1 32 SER QB . . 3.500 2.491 2.184 3.182 . 0 0 "[ . 1 . 2 .]" 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 9
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 3.295
_Distance_constraint_stats_list.Viol_max 0.037
_Distance_constraint_stats_list.Viol_rms 0.0038
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0220
_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 3 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 17 CYS 0.132 0.037 14 0 "[ . 1 . 2 .]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 24 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 31 CYS 0.132 0.037 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 3 CYS SG 1 18 CYS SG . . 2.100 2.033 2.025 2.038 . 0 0 "[ . 1 . 2 .]" 2
2 1 3 CYS SG 1 18 CYS CB . . 3.100 3.022 2.976 3.061 . 0 0 "[ . 1 . 2 .]" 2
3 1 3 CYS CB 1 18 CYS SG . . 3.100 3.042 3.002 3.090 . 0 0 "[ . 1 . 2 .]" 2
4 1 12 CYS SG 1 24 CYS SG . . 2.100 2.035 2.031 2.039 . 0 0 "[ . 1 . 2 .]" 2
5 1 12 CYS SG 1 24 CYS CB . . 3.100 3.007 2.977 3.029 . 0 0 "[ . 1 . 2 .]" 2
6 1 12 CYS CB 1 24 CYS SG . . 3.100 3.012 2.977 3.044 . 0 0 "[ . 1 . 2 .]" 2
7 1 17 CYS SG 1 31 CYS SG . . 2.100 2.043 2.036 2.050 . 0 0 "[ . 1 . 2 .]" 2
8 1 17 CYS SG 1 31 CYS CB . . 3.100 3.077 3.019 3.137 0.037 14 0 "[ . 1 . 2 .]" 2
9 1 17 CYS CB 1 31 CYS SG . . 3.100 3.018 2.982 3.058 . 0 0 "[ . 1 . 2 .]" 2
stop_
save_
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