NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563499 |
2m50   |
19032 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m50
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 258
_Distance_constraint_stats_list.Viol_count 289
_Distance_constraint_stats_list.Viol_total 168.661
_Distance_constraint_stats_list.Viol_max 0.151
_Distance_constraint_stats_list.Viol_rms 0.0095
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0292
_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 2 CYS 0.043 0.032 10 0 "[ . 1 . 2]"
1 3 LEU 0.554 0.080 14 0 "[ . 1 . 2]"
1 4 GLU 0.135 0.058 5 0 "[ . 1 . 2]"
1 5 ILE 0.132 0.023 6 0 "[ . 1 . 2]"
1 6 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ALA 0.016 0.009 11 0 "[ . 1 . 2]"
1 9 CYS 0.315 0.038 7 0 "[ . 1 . 2]"
1 10 ASN 0.048 0.021 11 0 "[ . 1 . 2]"
1 11 PRO 0.090 0.018 9 0 "[ . 1 . 2]"
1 12 SER 1.463 0.084 11 0 "[ . 1 . 2]"
1 13 ASN 0.567 0.062 13 0 "[ . 1 . 2]"
1 14 ASP 0.099 0.018 9 0 "[ . 1 . 2]"
1 15 GLN 0.043 0.026 6 0 "[ . 1 . 2]"
1 16 CYS 0.711 0.080 14 0 "[ . 1 . 2]"
1 17 CYS 0.781 0.080 14 0 "[ . 1 . 2]"
1 18 LYS 2.459 0.151 6 0 "[ . 1 . 2]"
1 19 SER 0.720 0.087 18 0 "[ . 1 . 2]"
1 20 SER 2.597 0.135 11 0 "[ . 1 . 2]"
1 21 LYS 0.467 0.117 6 0 "[ . 1 . 2]"
1 22 LEU 0.771 0.117 6 0 "[ . 1 . 2]"
1 23 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 CYS 0.315 0.054 10 0 "[ . 1 . 2]"
1 25 SER 0.600 0.038 7 0 "[ . 1 . 2]"
1 26 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 THR 0.512 0.044 12 0 "[ . 1 . 2]"
1 29 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 TRP 1.291 0.044 12 0 "[ . 1 . 2]"
1 31 CYS 0.007 0.007 13 0 "[ . 1 . 2]"
1 32 ALA 0.498 0.032 2 0 "[ . 1 . 2]"
1 33 TYR 0.047 0.018 11 0 "[ . 1 . 2]"
1 34 GLN 0.031 0.028 6 0 "[ . 1 . 2]"
1 35 ILE 0.031 0.028 6 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 28 THR HB 1 30 TRP HE1 . . 4.720 3.504 3.442 3.546 . 0 0 "[ . 1 . 2]" 1
2 1 30 TRP HE1 1 32 ALA MB . . 4.260 3.779 3.489 4.011 . 0 0 "[ . 1 . 2]" 1
3 1 3 LEU H 1 17 CYS H . . 4.240 3.265 3.073 3.785 . 0 0 "[ . 1 . 2]" 1
4 1 25 SER H 1 32 ALA H . . 4.960 2.608 2.501 2.722 . 0 0 "[ . 1 . 2]" 1
5 1 15 GLN H 1 16 CYS H . . 3.470 2.337 2.108 2.632 . 0 0 "[ . 1 . 2]" 1
6 1 17 CYS H 1 22 LEU HA . . 5.500 5.460 5.168 5.580 0.080 14 0 "[ . 1 . 2]" 1
7 1 23 VAL HA 1 24 CYS H . . 2.750 2.162 2.143 2.201 . 0 0 "[ . 1 . 2]" 1
8 1 16 CYS HA 1 17 CYS H . . 3.490 2.195 2.155 2.309 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLU HA 1 17 CYS H . . 5.500 5.338 4.657 5.558 0.058 5 0 "[ . 1 . 2]" 1
10 1 15 GLN HA 1 16 CYS H . . 3.540 3.415 3.356 3.452 . 0 0 "[ . 1 . 2]" 1
11 1 32 ALA H 1 32 ALA MB . . 3.240 2.581 2.513 2.673 . 0 0 "[ . 1 . 2]" 1
12 1 17 CYS H 1 22 LEU HG . . 3.910 3.586 3.410 3.788 . 0 0 "[ . 1 . 2]" 1
13 1 3 LEU HG 1 16 CYS H . . 5.230 5.211 4.994 5.310 0.080 14 0 "[ . 1 . 2]" 1
14 1 17 CYS H 1 22 LEU MD1 . . 4.480 2.048 1.891 2.330 . 0 0 "[ . 1 . 2]" 1
15 1 13 ASN H 1 14 ASP H . . 3.900 3.139 2.662 3.342 . 0 0 "[ . 1 . 2]" 1
16 1 13 ASN HA 1 14 ASP H . . 3.140 2.641 2.497 2.882 . 0 0 "[ . 1 . 2]" 1
17 1 5 ILE HB 1 6 PHE H . . 4.260 4.123 4.086 4.160 . 0 0 "[ . 1 . 2]" 1
18 1 3 LEU H 1 3 LEU MD1 . . 4.740 2.289 2.093 2.402 . 0 0 "[ . 1 . 2]" 1
19 1 6 PHE HA 1 31 CYS H . . 5.200 4.042 3.972 4.127 . 0 0 "[ . 1 . 2]" 1
20 1 30 TRP HB2 1 31 CYS H . . 3.230 2.838 2.665 2.921 . 0 0 "[ . 1 . 2]" 1
21 1 8 ALA MB 1 9 CYS H . . 5.030 3.375 3.197 3.463 . 0 0 "[ . 1 . 2]" 1
22 1 19 SER H 1 20 SER H . . 3.350 2.213 2.068 2.290 . 0 0 "[ . 1 . 2]" 1
23 1 17 CYS HA 1 18 LYS H . . 2.650 2.230 2.200 2.303 . 0 0 "[ . 1 . 2]" 1
24 1 25 SER HA 1 26 ARG H . . 2.750 2.223 2.168 2.300 . 0 0 "[ . 1 . 2]" 1
25 1 25 SER HB3 1 26 ARG H . . 4.360 3.681 3.399 3.931 . 0 0 "[ . 1 . 2]" 1
26 1 19 SER H 1 19 SER HB2 . . 3.420 2.563 2.237 2.813 . 0 0 "[ . 1 . 2]" 1
27 1 25 SER HB2 1 26 ARG H . . 5.130 4.241 4.130 4.345 . 0 0 "[ . 1 . 2]" 1
28 1 18 LYS H 1 18 LYS HB3 . . 3.460 3.112 2.474 3.611 0.151 6 0 "[ . 1 . 2]" 1
29 1 18 LYS H 1 18 LYS HB2 . . 3.460 2.367 2.186 3.610 0.150 16 0 "[ . 1 . 2]" 1
30 1 25 SER H 1 25 SER HB2 . . 3.450 2.200 2.145 2.302 . 0 0 "[ . 1 . 2]" 1
31 1 25 SER H 1 32 ALA MB . . 4.510 3.437 3.204 3.582 . 0 0 "[ . 1 . 2]" 1
32 1 5 ILE H 1 22 LEU MD1 . . 5.500 3.954 3.578 4.323 . 0 0 "[ . 1 . 2]" 1
33 1 13 ASN H 1 13 ASN HB2 . . 3.700 2.736 2.566 2.994 . 0 0 "[ . 1 . 2]" 1
34 1 3 LEU MD1 1 4 GLU H . . 4.820 3.880 3.803 3.910 . 0 0 "[ . 1 . 2]" 1
35 1 28 THR HA 1 29 ARG H . . 3.490 2.503 2.441 2.558 . 0 0 "[ . 1 . 2]" 1
36 1 18 LYS HA 1 20 SER H . . 4.330 3.672 3.534 3.848 . 0 0 "[ . 1 . 2]" 1
37 1 20 SER H 1 20 SER HB3 . . 3.690 3.485 3.382 3.561 . 0 0 "[ . 1 . 2]" 1
38 1 25 SER HB3 1 30 TRP H . . 3.870 3.803 3.545 3.900 0.030 20 0 "[ . 1 . 2]" 1
39 1 25 SER HB2 1 30 TRP H . . 4.550 4.561 4.536 4.580 0.030 15 0 "[ . 1 . 2]" 1
40 1 20 SER HB2 1 22 LEU H . . 5.210 3.505 3.388 3.698 . 0 0 "[ . 1 . 2]" 1
41 1 20 SER H 1 20 SER HB2 . . 3.470 2.317 2.252 2.383 . 0 0 "[ . 1 . 2]" 1
42 1 22 LEU H 1 22 LEU HG . . 3.180 2.390 2.287 2.529 . 0 0 "[ . 1 . 2]" 1
43 1 20 SER H 1 22 LEU HG . . 4.250 4.215 4.148 4.270 0.020 18 0 "[ . 1 . 2]" 1
44 1 20 SER H 1 22 LEU HB2 . . 5.500 4.880 4.725 4.999 . 0 0 "[ . 1 . 2]" 1
45 1 22 LEU H 1 22 LEU MD2 . . 3.190 2.774 2.709 2.857 . 0 0 "[ . 1 . 2]" 1
46 1 20 SER H 1 22 LEU MD2 . . 5.500 5.097 5.076 5.126 . 0 0 "[ . 1 . 2]" 1
47 1 28 THR HB 1 30 TRP H . . 3.470 2.534 2.377 2.773 . 0 0 "[ . 1 . 2]" 1
48 1 25 SER H 1 30 TRP H . . 5.210 5.148 5.037 5.211 0.001 7 0 "[ . 1 . 2]" 1
49 1 25 SER H 1 31 CYS H . . 4.670 4.469 4.386 4.550 . 0 0 "[ . 1 . 2]" 1
50 1 22 LEU H 1 23 VAL H . . 4.580 4.309 4.119 4.528 . 0 0 "[ . 1 . 2]" 1
51 1 21 LYS H 1 22 LEU H . . 3.300 1.744 1.714 1.811 . 0 0 "[ . 1 . 2]" 1
52 1 30 TRP HA 1 31 CYS H . . 2.800 2.255 2.229 2.313 . 0 0 "[ . 1 . 2]" 1
53 1 9 CYS H 1 30 TRP HA . . 3.120 2.616 2.430 2.874 . 0 0 "[ . 1 . 2]" 1
54 1 8 ALA HA 1 30 TRP HA . . 3.520 2.838 2.507 3.264 . 0 0 "[ . 1 . 2]" 1
55 1 30 TRP HA 1 30 TRP HB3 . . 2.790 2.387 2.374 2.396 . 0 0 "[ . 1 . 2]" 1
56 1 30 TRP HA 1 30 TRP HB2 . . 2.840 2.526 2.516 2.542 . 0 0 "[ . 1 . 2]" 1
57 1 2 CYS HB2 1 17 CYS HA . . 3.740 3.391 3.117 3.590 . 0 0 "[ . 1 . 2]" 1
58 1 3 LEU HA 1 3 LEU HG . . 3.210 2.826 2.809 2.890 . 0 0 "[ . 1 . 2]" 1
59 1 25 SER HB3 1 32 ALA MB . . 4.070 3.594 3.332 3.870 . 0 0 "[ . 1 . 2]" 1
60 1 25 SER HB2 1 32 ALA MB . . 3.020 2.205 2.068 2.336 . 0 0 "[ . 1 . 2]" 1
61 1 20 SER HB2 1 22 LEU HG . . 3.770 3.136 3.027 3.296 . 0 0 "[ . 1 . 2]" 1
62 1 20 SER HB2 1 22 LEU MD2 . . 4.560 4.071 3.942 4.209 . 0 0 "[ . 1 . 2]" 1
63 1 5 ILE HA 1 5 ILE HG12 . . 3.500 2.733 2.729 2.741 . 0 0 "[ . 1 . 2]" 1
64 1 15 GLN HA 1 15 GLN HG3 . . 3.660 3.157 2.765 3.686 0.026 6 0 "[ . 1 . 2]" 1
65 1 15 GLN HA 1 15 GLN HG2 . . 3.660 2.401 2.147 2.866 . 0 0 "[ . 1 . 2]" 1
66 1 6 PHE HA 1 30 TRP HB2 . . 5.110 1.980 1.970 1.999 . 0 0 "[ . 1 . 2]" 1
67 1 28 THR HA 1 28 THR HB . . 2.680 2.417 2.342 2.473 . 0 0 "[ . 1 . 2]" 1
68 1 2 CYS HA 1 3 LEU MD1 . . 5.500 3.165 3.114 3.229 . 0 0 "[ . 1 . 2]" 1
69 1 3 LEU HA 1 3 LEU MD1 . . 2.910 2.008 1.944 2.047 . 0 0 "[ . 1 . 2]" 1
70 1 5 ILE MG 1 32 ALA HA . . 3.360 3.146 3.077 3.253 . 0 0 "[ . 1 . 2]" 1
71 1 5 ILE HA 1 5 ILE HG13 . . 3.740 3.628 3.624 3.631 . 0 0 "[ . 1 . 2]" 1
72 1 5 ILE HA 1 5 ILE MD . . 4.240 1.938 1.932 1.942 . 0 0 "[ . 1 . 2]" 1
73 1 2 CYS HB3 1 17 CYS HA . . 3.740 3.286 2.836 3.576 . 0 0 "[ . 1 . 2]" 1
74 1 5 ILE HA 1 6 PHE HA . . 5.040 4.425 4.410 4.435 . 0 0 "[ . 1 . 2]" 1
75 1 19 SER H 1 19 SER HB3 . . 3.420 2.773 2.522 3.119 . 0 0 "[ . 1 . 2]" 1
76 1 19 SER H 1 20 SER HB3 . . 5.500 5.529 5.456 5.587 0.087 18 0 "[ . 1 . 2]" 1
77 1 11 PRO HA 1 14 ASP H . . 5.040 4.904 4.338 5.058 0.018 9 0 "[ . 1 . 2]" 1
78 1 34 GLN HA 1 35 ILE H . . 3.390 2.495 2.158 3.418 0.028 6 0 "[ . 1 . 2]" 1
79 1 20 SER HB3 1 21 LYS H . . 2.760 2.147 2.070 2.342 . 0 0 "[ . 1 . 2]" 1
80 1 25 SER H 1 25 SER HB3 . . 3.260 2.957 2.811 3.043 . 0 0 "[ . 1 . 2]" 1
81 1 4 GLU HA 1 5 ILE H . . 2.820 2.622 2.492 2.740 . 0 0 "[ . 1 . 2]" 1
82 1 21 LYS H 1 21 LYS HA . . 2.910 2.875 2.855 2.889 . 0 0 "[ . 1 . 2]" 1
83 1 12 SER H 1 12 SER HB2 . . 3.470 2.917 2.237 3.526 0.056 11 0 "[ . 1 . 2]" 1
84 1 12 SER H 1 12 SER HB3 . . 3.470 3.042 2.316 3.549 0.079 13 0 "[ . 1 . 2]" 1
85 1 3 LEU HA 1 4 GLU H . . 2.910 2.532 2.439 2.583 . 0 0 "[ . 1 . 2]" 1
86 1 25 SER HB3 1 28 THR H . . 3.900 2.741 2.411 3.114 . 0 0 "[ . 1 . 2]" 1
87 1 18 LYS HA 1 22 LEU H . . 3.590 3.484 3.300 3.590 . 0 0 "[ . 1 . 2]" 1
88 1 11 PRO HA 1 13 ASN H . . 4.900 4.416 4.085 4.795 . 0 0 "[ . 1 . 2]" 1
89 1 25 SER HB2 1 28 THR H . . 4.470 4.214 3.882 4.426 . 0 0 "[ . 1 . 2]" 1
90 1 21 LYS HA 1 22 LEU H . . 3.080 3.082 3.022 3.132 0.052 17 0 "[ . 1 . 2]" 1
91 1 6 PHE H 1 6 PHE HA . . 2.830 2.277 2.275 2.281 . 0 0 "[ . 1 . 2]" 1
92 1 5 ILE HA 1 6 PHE H . . 2.740 2.223 2.207 2.239 . 0 0 "[ . 1 . 2]" 1
93 1 6 PHE H 1 30 TRP HB2 . . 3.860 3.449 3.357 3.550 . 0 0 "[ . 1 . 2]" 1
94 1 9 CYS H 1 30 TRP HB3 . . 4.850 4.710 4.552 4.869 0.019 9 0 "[ . 1 . 2]" 1
95 1 33 TYR H 1 33 TYR HB3 . . 3.720 3.133 2.503 3.606 . 0 0 "[ . 1 . 2]" 1
96 1 17 CYS HB2 1 21 LYS H . . 4.540 4.370 3.707 4.576 0.036 5 0 "[ . 1 . 2]" 1
97 1 17 CYS HB3 1 21 LYS H . . 4.540 3.623 3.204 4.513 . 0 0 "[ . 1 . 2]" 1
98 1 33 TYR H 1 33 TYR HB2 . . 3.720 3.322 2.212 3.738 0.018 11 0 "[ . 1 . 2]" 1
99 1 15 GLN H 1 15 GLN HG3 . . 4.300 3.123 2.377 3.968 . 0 0 "[ . 1 . 2]" 1
100 1 12 SER H 1 13 ASN HB3 . . 4.870 4.798 4.562 4.884 0.014 15 0 "[ . 1 . 2]" 1
101 1 12 SER H 1 13 ASN HB2 . . 4.870 4.488 4.407 4.713 . 0 0 "[ . 1 . 2]" 1
102 1 15 GLN H 1 15 GLN HG2 . . 4.300 3.648 2.792 4.196 . 0 0 "[ . 1 . 2]" 1
103 1 30 TRP H 1 30 TRP HB3 . . 3.190 3.005 2.988 3.035 . 0 0 "[ . 1 . 2]" 1
104 1 13 ASN H 1 13 ASN HB3 . . 3.700 2.839 2.678 2.922 . 0 0 "[ . 1 . 2]" 1
105 1 30 TRP H 1 30 TRP HB2 . . 3.730 3.648 3.638 3.655 . 0 0 "[ . 1 . 2]" 1
106 1 28 THR HB 1 29 ARG H . . 4.000 2.224 2.131 2.391 . 0 0 "[ . 1 . 2]" 1
107 1 5 ILE H 1 5 ILE HB . . 3.540 2.299 2.292 2.309 . 0 0 "[ . 1 . 2]" 1
108 1 3 LEU MD2 1 16 CYS H . . 3.710 2.280 2.066 2.408 . 0 0 "[ . 1 . 2]" 1
109 1 3 LEU MD2 1 10 ASN H . . 5.500 3.970 3.674 4.322 . 0 0 "[ . 1 . 2]" 1
110 1 3 LEU H 1 3 LEU MD2 . . 3.830 3.426 3.308 3.486 . 0 0 "[ . 1 . 2]" 1
111 1 5 ILE MG 1 6 PHE H . . 4.410 2.151 2.085 2.226 . 0 0 "[ . 1 . 2]" 1
112 1 3 LEU MD2 1 9 CYS H . . 5.260 4.712 4.393 4.908 . 0 0 "[ . 1 . 2]" 1
113 1 3 LEU MD2 1 15 GLN H . . 4.130 2.690 2.372 2.930 . 0 0 "[ . 1 . 2]" 1
114 1 5 ILE H 1 5 ILE HG12 . . 2.970 2.678 2.598 2.789 . 0 0 "[ . 1 . 2]" 1
115 1 3 LEU MD2 1 4 GLU H . . 5.500 4.302 4.215 4.476 . 0 0 "[ . 1 . 2]" 1
116 1 5 ILE HG13 1 33 TYR H . . 5.290 5.054 4.543 5.298 0.008 15 0 "[ . 1 . 2]" 1
117 1 28 THR H 1 28 THR MG . . 4.190 2.334 2.158 2.621 . 0 0 "[ . 1 . 2]" 1
118 1 28 THR MG 1 30 TRP H . . 5.500 4.041 4.010 4.083 . 0 0 "[ . 1 . 2]" 1
119 1 5 ILE MD 1 6 PHE H . . 5.500 3.036 3.025 3.048 . 0 0 "[ . 1 . 2]" 1
120 1 25 SER HA 1 25 SER HB2 . . 2.680 2.642 2.565 2.690 0.010 9 0 "[ . 1 . 2]" 1
121 1 10 ASN HA 1 11 PRO HG3 . . 5.500 4.521 4.412 4.545 . 0 0 "[ . 1 . 2]" 1
122 1 5 ILE HG12 1 32 ALA HA . . 5.500 4.892 4.588 5.071 . 0 0 "[ . 1 . 2]" 1
123 1 5 ILE HG13 1 32 ALA HA . . 4.740 4.704 4.569 4.763 0.023 6 0 "[ . 1 . 2]" 1
124 1 4 GLU HA 1 5 ILE HG12 . . 5.090 4.185 4.131 4.273 . 0 0 "[ . 1 . 2]" 1
125 1 17 CYS HA 1 22 LEU HG . . 5.500 4.736 4.588 4.841 . 0 0 "[ . 1 . 2]" 1
126 1 16 CYS HA 1 22 LEU MD1 . . 5.500 3.187 2.764 3.542 . 0 0 "[ . 1 . 2]" 1
127 1 17 CYS HA 1 19 SER HB3 . . 5.260 4.933 4.643 5.279 0.019 18 0 "[ . 1 . 2]" 1
128 1 17 CYS HA 1 18 LYS HA . . 5.300 4.461 4.446 4.508 . 0 0 "[ . 1 . 2]" 1
129 1 17 CYS HA 1 19 SER HB2 . . 5.260 4.842 4.350 5.200 . 0 0 "[ . 1 . 2]" 1
130 1 19 SER HA 1 20 SER HA . . 5.400 4.566 4.529 4.609 . 0 0 "[ . 1 . 2]" 1
131 1 18 LYS HA 1 18 LYS HE2 . . 5.500 4.852 3.913 5.511 0.011 7 0 "[ . 1 . 2]" 1
132 1 18 LYS HA 1 18 LYS HE3 . . 5.500 4.937 4.054 5.501 0.001 8 0 "[ . 1 . 2]" 1
133 1 4 GLU HA 1 5 ILE HA . . 5.500 4.318 4.301 4.339 . 0 0 "[ . 1 . 2]" 1
134 1 5 ILE HA 1 32 ALA HA . . 4.730 3.919 3.634 4.140 . 0 0 "[ . 1 . 2]" 1
135 1 5 ILE MD 1 32 ALA HA . . 4.970 2.119 1.967 2.192 . 0 0 "[ . 1 . 2]" 1
136 1 5 ILE MD 1 6 PHE HA . . 5.500 4.846 4.838 4.857 . 0 0 "[ . 1 . 2]" 1
137 1 2 CYS HA 1 3 LEU MD2 . . 5.500 5.050 4.961 5.106 . 0 0 "[ . 1 . 2]" 1
138 1 3 LEU MD2 1 15 GLN HA . . 5.160 4.184 3.895 4.424 . 0 0 "[ . 1 . 2]" 1
139 1 3 LEU MD2 1 9 CYS HA . . 5.500 2.819 2.351 3.116 . 0 0 "[ . 1 . 2]" 1
140 1 25 SER H 1 30 TRP HA . . 5.330 5.221 5.114 5.292 . 0 0 "[ . 1 . 2]" 1
141 1 19 SER HB2 1 20 SER H . . 4.400 4.060 3.742 4.255 . 0 0 "[ . 1 . 2]" 1
142 1 20 SER H 1 21 LYS HA . . 4.740 4.587 4.477 4.663 . 0 0 "[ . 1 . 2]" 1
143 1 19 SER HB3 1 20 SER H . . 4.400 3.361 3.219 3.546 . 0 0 "[ . 1 . 2]" 1
144 1 21 LYS HB2 1 22 LEU H . . 5.240 4.294 4.190 4.357 . 0 0 "[ . 1 . 2]" 1
145 1 21 LYS HB3 1 22 LEU H . . 5.240 4.597 4.582 4.657 . 0 0 "[ . 1 . 2]" 1
146 1 5 ILE H 1 5 ILE MD . . 5.230 3.777 3.724 3.848 . 0 0 "[ . 1 . 2]" 1
147 1 10 ASN HA 1 11 PRO HG2 . . 5.500 4.576 4.426 4.607 . 0 0 "[ . 1 . 2]" 1
148 1 6 PHE HA 1 30 TRP HA . . 4.540 4.437 4.389 4.527 . 0 0 "[ . 1 . 2]" 1
149 1 10 ASN HA 1 12 SER H . . 5.100 4.177 3.881 4.471 . 0 0 "[ . 1 . 2]" 1
150 1 8 ALA H 1 30 TRP HB3 . . 5.150 4.872 4.382 5.159 0.009 11 0 "[ . 1 . 2]" 1
151 1 8 ALA H 1 30 TRP HB2 . . 5.500 5.090 4.658 5.292 . 0 0 "[ . 1 . 2]" 1
152 1 9 CYS H 1 30 TRP HB2 . . 5.410 4.989 4.808 5.203 . 0 0 "[ . 1 . 2]" 1
153 1 32 ALA MB 1 33 TYR H . . 5.500 2.119 1.992 2.292 . 0 0 "[ . 1 . 2]" 1
154 1 3 LEU MD2 1 31 CYS H . . 5.500 5.056 4.815 5.163 . 0 0 "[ . 1 . 2]" 1
155 1 3 LEU MD2 1 17 CYS H . . 5.460 5.111 5.051 5.208 . 0 0 "[ . 1 . 2]" 1
156 1 17 CYS H 1 20 SER HB2 . . 5.500 5.371 5.214 5.508 0.008 20 0 "[ . 1 . 2]" 1
157 1 19 SER H 1 20 SER HB2 . . 4.680 4.012 3.914 4.091 . 0 0 "[ . 1 . 2]" 1
158 1 18 LYS H 1 20 SER HB2 . . 5.500 5.596 5.537 5.635 0.135 11 0 "[ . 1 . 2]" 1
159 1 25 SER HB3 1 32 ALA H . . 5.500 4.797 4.664 4.938 . 0 0 "[ . 1 . 2]" 1
160 1 25 SER HB2 1 32 ALA H . . 5.500 3.199 3.045 3.411 . 0 0 "[ . 1 . 2]" 1
161 1 3 LEU HA 1 17 CYS H . . 5.500 5.482 5.381 5.537 0.037 9 0 "[ . 1 . 2]" 1
162 1 10 ASN H 1 11 PRO HA . . 5.410 5.154 5.015 5.315 . 0 0 "[ . 1 . 2]" 1
163 1 5 ILE HG12 1 6 PHE H . . 4.940 4.681 4.670 4.697 . 0 0 "[ . 1 . 2]" 1
164 1 8 ALA H 1 30 TRP HA . . 5.500 4.568 4.262 4.988 . 0 0 "[ . 1 . 2]" 1
165 1 4 GLU H 1 4 GLU HG3 . . 4.970 3.923 2.659 4.728 . 0 0 "[ . 1 . 2]" 1
166 1 4 GLU H 1 4 GLU HG2 . . 4.970 3.787 2.151 4.847 . 0 0 "[ . 1 . 2]" 1
167 1 21 LYS HD2 1 22 LEU H . . 5.500 4.807 3.185 5.617 0.117 6 0 "[ . 1 . 2]" 1
168 1 21 LYS HD3 1 22 LEU H . . 5.500 5.164 4.165 5.390 . 0 0 "[ . 1 . 2]" 1
169 1 20 SER HA 1 22 LEU H . . 5.380 4.975 4.933 5.031 . 0 0 "[ . 1 . 2]" 1
170 1 30 TRP HE1 1 32 ALA HA . . 5.500 5.516 5.465 5.532 0.032 2 0 "[ . 1 . 2]" 1
171 1 25 SER HB3 1 30 TRP HE1 . . 5.500 4.700 4.544 5.001 . 0 0 "[ . 1 . 2]" 1
172 1 25 SER HB2 1 30 TRP HE1 . . 5.500 4.520 4.261 4.673 . 0 0 "[ . 1 . 2]" 1
173 1 28 THR HA 1 30 TRP HE1 . . 5.500 5.526 5.499 5.544 0.044 12 0 "[ . 1 . 2]" 1
174 1 6 PHE HA 1 30 TRP HE1 . . 5.340 4.952 4.520 5.241 . 0 0 "[ . 1 . 2]" 1
175 1 30 TRP HB2 1 30 TRP HE1 . . 5.170 4.867 4.850 4.881 . 0 0 "[ . 1 . 2]" 1
176 1 24 CYS H 1 25 SER H . . 4.830 4.364 4.332 4.430 . 0 0 "[ . 1 . 2]" 1
177 1 10 ASN H 1 12 SER H . . 5.500 5.019 4.444 5.521 0.021 11 0 "[ . 1 . 2]" 1
178 1 19 SER H 1 22 LEU H . . 4.970 4.661 4.536 4.716 . 0 0 "[ . 1 . 2]" 1
179 1 18 LYS H 1 22 LEU H . . 5.500 5.155 4.989 5.243 . 0 0 "[ . 1 . 2]" 1
180 1 12 SER H 1 13 ASN H . . 4.540 2.172 2.047 2.357 . 0 0 "[ . 1 . 2]" 1
181 1 30 TRP H 1 31 CYS H . . 4.830 4.546 4.537 4.558 . 0 0 "[ . 1 . 2]" 1
182 1 2 CYS QB 1 3 LEU H . . 2.660 2.034 1.933 2.374 . 0 0 "[ . 1 . 2]" 1
183 1 2 CYS QB 1 3 LEU HA . . 4.540 4.378 4.307 4.572 0.032 10 0 "[ . 1 . 2]" 1
184 1 2 CYS QB 1 16 CYS H . . 4.830 4.573 4.436 4.747 . 0 0 "[ . 1 . 2]" 1
185 1 2 CYS QB 1 16 CYS HA . . 3.270 2.754 2.525 3.039 . 0 0 "[ . 1 . 2]" 1
186 1 2 CYS QB 1 17 CYS H . . 3.130 2.268 2.131 2.897 . 0 0 "[ . 1 . 2]" 1
187 1 2 CYS QB 1 17 CYS HA . . 3.060 2.958 2.728 3.062 0.002 6 0 "[ . 1 . 2]" 1
188 1 2 CYS QB 1 18 LYS H . . 4.800 4.690 4.389 4.809 0.009 10 0 "[ . 1 . 2]" 1
189 1 3 LEU H 1 3 LEU QB . . 3.110 2.165 2.153 2.182 . 0 0 "[ . 1 . 2]" 1
190 1 3 LEU H 1 16 CYS QB . . 5.020 4.388 4.155 4.678 . 0 0 "[ . 1 . 2]" 1
191 1 3 LEU QB 1 4 GLU H . . 3.570 2.163 2.060 2.370 . 0 0 "[ . 1 . 2]" 1
192 1 3 LEU QB 1 17 CYS H . . 4.650 3.788 3.722 3.883 . 0 0 "[ . 1 . 2]" 1
193 1 3 LEU MD2 1 9 CYS QB . . 3.850 3.285 2.992 3.650 . 0 0 "[ . 1 . 2]" 1
194 1 4 GLU H 1 4 GLU QG . . 4.320 3.317 2.081 4.263 . 0 0 "[ . 1 . 2]" 1
195 1 4 GLU HA 1 4 GLU QG . . 3.500 2.690 2.066 3.438 . 0 0 "[ . 1 . 2]" 1
196 1 4 GLU QB 1 5 ILE H . . 2.940 2.260 1.929 2.884 . 0 0 "[ . 1 . 2]" 1
197 1 4 GLU QB 1 5 ILE HB . . 4.600 4.035 3.752 4.517 . 0 0 "[ . 1 . 2]" 1
198 1 4 GLU QG 1 5 ILE H . . 5.340 2.635 1.918 3.452 . 0 0 "[ . 1 . 2]" 1
199 1 4 GLU QG 1 5 ILE HA . . 5.340 4.675 4.141 5.322 . 0 0 "[ . 1 . 2]" 1
200 1 9 CYS QB 1 10 ASN H . . 3.020 2.925 2.721 3.020 . 15 0 "[ . 1 . 2]" 1
201 1 9 CYS QB 1 10 ASN HA . . 4.670 4.382 4.019 4.557 . 0 0 "[ . 1 . 2]" 1
202 1 9 CYS QB 1 16 CYS H . . 5.340 4.523 3.743 5.369 0.029 20 0 "[ . 1 . 2]" 1
203 1 9 CYS QB 1 24 CYS H . . 5.340 4.364 4.090 4.601 . 0 0 "[ . 1 . 2]" 1
204 1 9 CYS QB 1 24 CYS QB . . 3.510 2.512 2.266 2.646 . 0 0 "[ . 1 . 2]" 1
205 1 9 CYS QB 1 25 SER H . . 4.490 4.410 3.965 4.528 0.038 7 0 "[ . 1 . 2]" 1
206 1 9 CYS QB 1 30 TRP HA . . 5.310 3.752 2.958 4.040 . 0 0 "[ . 1 . 2]" 1
207 1 9 CYS QB 1 31 CYS H . . 3.080 2.875 2.442 3.087 0.007 13 0 "[ . 1 . 2]" 1
208 1 9 CYS QB 1 32 ALA H . . 5.290 5.216 5.004 5.313 0.023 13 0 "[ . 1 . 2]" 1
209 1 10 ASN HA 1 11 PRO QG . . 4.730 4.051 3.937 4.076 . 0 0 "[ . 1 . 2]" 1
210 1 10 ASN QB 1 12 SER HA . . 5.340 4.880 4.751 5.010 . 0 0 "[ . 1 . 2]" 1
211 1 10 ASN QB 1 13 ASN H . . 3.770 2.340 1.940 2.809 . 0 0 "[ . 1 . 2]" 1
212 1 12 SER H 1 12 SER QB . . 2.880 2.557 2.211 2.964 0.084 11 0 "[ . 1 . 2]" 1
213 1 12 SER H 1 13 ASN QB . . 4.090 4.116 4.082 4.152 0.062 13 0 "[ . 1 . 2]" 1
214 1 12 SER HA 1 12 SER QB . . 2.590 2.328 2.169 2.512 . 0 0 "[ . 1 . 2]" 1
215 1 12 SER HA 1 14 ASP QB . . 5.340 5.094 4.636 5.349 0.009 3 0 "[ . 1 . 2]" 1
216 1 12 SER QB 1 13 ASN H . . 4.050 3.122 2.807 3.574 . 0 0 "[ . 1 . 2]" 1
217 1 12 SER QB 1 13 ASN QB . . 4.460 3.700 3.355 4.027 . 0 0 "[ . 1 . 2]" 1
218 1 12 SER QB 1 14 ASP H . . 5.340 5.015 4.677 5.333 . 0 0 "[ . 1 . 2]" 1
219 1 13 ASN H 1 13 ASN QB . . 2.990 2.474 2.389 2.522 . 0 0 "[ . 1 . 2]" 1
220 1 13 ASN H 1 14 ASP QB . . 5.340 4.599 4.170 4.938 . 0 0 "[ . 1 . 2]" 1
221 1 13 ASN QB 1 14 ASP H . . 4.390 3.956 3.825 4.027 . 0 0 "[ . 1 . 2]" 1
222 1 15 GLN H 1 15 GLN QB . . 3.190 2.275 2.161 2.408 . 0 0 "[ . 1 . 2]" 1
223 1 15 GLN H 1 15 GLN QG . . 3.600 2.844 2.341 3.327 . 0 0 "[ . 1 . 2]" 1
224 1 15 GLN H 1 16 CYS QB . . 4.830 4.051 3.770 4.385 . 0 0 "[ . 1 . 2]" 1
225 1 15 GLN HA 1 15 GLN QG . . 2.980 2.323 2.110 2.765 . 0 0 "[ . 1 . 2]" 1
226 1 16 CYS QB 1 23 VAL HA . . 3.650 3.401 3.029 3.615 . 0 0 "[ . 1 . 2]" 1
227 1 16 CYS QB 1 24 CYS H . . 3.590 3.582 3.452 3.644 0.054 10 0 "[ . 1 . 2]" 1
228 1 17 CYS HA 1 18 LYS QB . . 5.340 4.246 4.163 4.499 . 0 0 "[ . 1 . 2]" 1
229 1 17 CYS QB 1 19 SER H . . 3.420 3.223 3.048 3.356 . 0 0 "[ . 1 . 2]" 1
230 1 17 CYS QB 1 20 SER H . . 3.760 2.831 2.681 3.275 . 0 0 "[ . 1 . 2]" 1
231 1 17 CYS QB 1 20 SER HB2 . . 4.900 2.175 1.993 2.536 . 0 0 "[ . 1 . 2]" 1
232 1 17 CYS QB 1 20 SER HB3 . . 4.100 3.672 3.468 3.875 . 0 0 "[ . 1 . 2]" 1
233 1 17 CYS QB 1 21 LYS H . . 3.890 3.430 3.143 3.552 . 0 0 "[ . 1 . 2]" 1
234 1 17 CYS QB 1 22 LEU H . . 5.060 3.467 3.295 3.598 . 0 0 "[ . 1 . 2]" 1
235 1 18 LYS H 1 18 LYS QB . . 2.770 2.235 2.151 2.447 . 0 0 "[ . 1 . 2]" 1
236 1 18 LYS H 1 19 SER QB . . 4.690 4.049 3.957 4.135 . 0 0 "[ . 1 . 2]" 1
237 1 18 LYS HA 1 18 LYS QB . . 2.550 2.459 2.175 2.510 . 0 0 "[ . 1 . 2]" 1
238 1 19 SER H 1 19 SER QB . . 2.860 2.347 2.190 2.431 . 0 0 "[ . 1 . 2]" 1
239 1 19 SER HA 1 19 SER QB . . 2.490 2.452 2.364 2.535 0.045 18 0 "[ . 1 . 2]" 1
240 1 20 SER H 1 21 LYS QG . . 5.220 5.005 4.781 5.082 . 0 0 "[ . 1 . 2]" 1
241 1 20 SER H 1 21 LYS QD . . 5.080 4.765 4.527 4.860 . 0 0 "[ . 1 . 2]" 1
242 1 20 SER HB2 1 21 LYS QG . . 4.240 3.834 3.691 3.953 . 0 0 "[ . 1 . 2]" 1
243 1 20 SER HB3 1 21 LYS QG . . 2.990 2.624 2.251 2.815 . 0 0 "[ . 1 . 2]" 1
244 1 21 LYS HA 1 21 LYS QG . . 3.470 3.391 3.269 3.411 . 0 0 "[ . 1 . 2]" 1
245 1 21 LYS QB 1 22 LEU H . . 4.420 3.944 3.903 3.979 . 0 0 "[ . 1 . 2]" 1
246 1 23 VAL H 1 31 CYS QB . . 5.340 4.473 4.007 4.821 . 0 0 "[ . 1 . 2]" 1
247 1 24 CYS QB 1 25 SER H . . 4.310 3.869 3.538 3.947 . 0 0 "[ . 1 . 2]" 1
248 1 24 CYS QB 1 32 ALA H . . 5.340 5.197 5.036 5.323 . 0 0 "[ . 1 . 2]" 1
249 1 26 ARG H 1 26 ARG QB . . 3.630 2.388 2.241 2.797 . 0 0 "[ . 1 . 2]" 1
250 1 26 ARG QB 1 27 LYS H . . 4.030 2.641 2.166 3.526 . 0 0 "[ . 1 . 2]" 1
251 1 28 THR HB 1 29 ARG QB . . 4.880 4.283 4.152 4.787 . 0 0 "[ . 1 . 2]" 1
252 1 29 ARG QB 1 30 TRP H . . 3.860 3.324 3.278 3.789 . 0 0 "[ . 1 . 2]" 1
253 1 29 ARG QD 1 29 ARG QG . . 2.260 2.029 1.993 2.090 . 0 0 "[ . 1 . 2]" 1
254 1 31 CYS H 1 31 CYS QB . . 3.240 2.123 2.054 2.260 . 0 0 "[ . 1 . 2]" 1
255 1 31 CYS QB 1 32 ALA H . . 4.120 3.327 3.093 3.539 . 0 0 "[ . 1 . 2]" 1
256 1 33 TYR H 1 33 TYR QB . . 3.220 2.719 2.190 3.035 . 0 0 "[ . 1 . 2]" 1
257 1 33 TYR QB 1 34 GLN H . . 4.090 2.816 1.932 4.032 . 0 0 "[ . 1 . 2]" 1
258 1 34 GLN H 1 34 GLN QB . . 3.510 2.708 2.208 3.429 . 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 11
_Distance_constraint_stats_list.Viol_count 189
_Distance_constraint_stats_list.Viol_total 939.140
_Distance_constraint_stats_list.Viol_max 1.777
_Distance_constraint_stats_list.Viol_rms 0.4062
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2134
_Distance_constraint_stats_list.Viol_average_violations_only 0.2484
_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 2 CYS 2.908 0.102 7 0 "[ . 1 . 2]"
1 9 CYS 14.139 1.025 7 9 "[*- . + 1 ****** 2]"
1 16 CYS 3.453 0.103 19 0 "[ . 1 . 2]"
1 17 CYS 2.908 0.102 7 0 "[ . 1 . 2]"
1 24 CYS 30.489 1.777 17 20 [*****-**********+***]
1 31 CYS 40.016 1.777 17 20 [*-**************+***]
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 CYS SG 1 17 CYS SG . . 2.000 2.077 2.000 2.101 0.101 10 0 "[ . 1 . 2]" 2
2 1 2 CYS SG 1 17 CYS CB . . 3.000 3.060 3.012 3.102 0.102 7 0 "[ . 1 . 2]" 2
3 1 2 CYS CB 1 17 CYS SG . . 3.000 3.008 2.998 3.062 0.062 14 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 24 CYS SG . . 2.000 2.000 1.997 2.014 0.014 14 0 "[ . 1 . 2]" 2
5 1 9 CYS SG 1 24 CYS CB . . 3.000 3.101 3.092 3.103 0.103 11 0 "[ . 1 . 2]" 2
6 1 9 CYS CB 1 24 CYS SG . . 3.000 3.100 3.079 3.102 0.102 11 0 "[ . 1 . 2]" 2
7 1 16 CYS SG 1 31 CYS SG . . 2.000 2.071 1.999 2.101 0.101 1 0 "[ . 1 . 2]" 2
8 1 16 CYS SG 1 31 CYS CB . . 3.000 3.012 2.997 3.056 0.056 3 0 "[ . 1 . 2]" 2
9 1 16 CYS CB 1 31 CYS SG . . 3.000 3.089 3.034 3.103 0.103 19 0 "[ . 1 . 2]" 2
10 1 9 CYS SG 1 31 CYS SG . . 4.000 4.505 3.999 5.025 1.025 7 9 "[*- . + 1 ****** 2]" 2
11 1 24 CYS SG 1 31 CYS SG . . 4.000 5.323 4.926 5.777 1.777 17 20 [*****-**********+***] 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 1
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 648.623
_Distance_constraint_stats_list.Viol_max 1.862
_Distance_constraint_stats_list.Viol_rms 0.1795
_Distance_constraint_stats_list.Viol_average_all_restraints 1.6216
_Distance_constraint_stats_list.Viol_average_violations_only 1.6216
_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 6 PHE 32.431 1.862 16 20 [**********-****+****]
1 30 TRP 32.431 1.862 16 20 [**********-****+****]
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 6 PHE HA 1 30 TRP CD2 . . 2.500 4.122 3.681 4.362 1.862 16 20 [**********-****+****] 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 28.205
_Distance_constraint_stats_list.Viol_max 0.028
_Distance_constraint_stats_list.Viol_rms 0.0095
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0088
_Distance_constraint_stats_list.Viol_average_violations_only 0.0176
_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 6 PHE 0.482 0.028 18 0 "[ . 1 . 2]"
1 7 LYS 0.331 0.021 8 0 "[ . 1 . 2]"
1 23 VAL 0.597 0.023 19 0 "[ . 1 . 2]"
1 31 CYS 0.813 0.028 18 0 "[ . 1 . 2]"
1 32 ALA 0.597 0.023 19 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 23 VAL H 1 32 ALA O . . 2.000 2.014 2.010 2.019 0.019 17 0 "[ . 1 . 2]" 4
2 1 23 VAL N 1 32 ALA O . . 3.000 2.987 2.981 2.992 . 0 0 "[ . 1 . 2]" 4
3 1 23 VAL O 1 32 ALA H . . 2.000 2.016 2.013 2.023 0.023 19 0 "[ . 1 . 2]" 4
4 1 23 VAL O 1 32 ALA N . . 3.000 2.985 2.979 2.989 . 0 0 "[ . 1 . 2]" 4
5 1 6 PHE H 1 31 CYS O . . 2.000 2.024 2.019 2.028 0.028 18 0 "[ . 1 . 2]" 4
6 1 6 PHE N 1 31 CYS O . . 3.000 2.977 2.972 2.982 . 0 0 "[ . 1 . 2]" 4
7 1 7 LYS O 1 31 CYS H . . 2.000 2.017 2.013 2.021 0.021 8 0 "[ . 1 . 2]" 4
8 1 7 LYS O 1 31 CYS N . . 3.000 2.982 2.976 2.986 . 0 0 "[ . 1 . 2]" 4
stop_
save_
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