NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
386210 |
1lfc   |
4157 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lfc
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 242
_Distance_constraint_stats_list.Viol_count 655
_Distance_constraint_stats_list.Viol_total 935.844
_Distance_constraint_stats_list.Viol_max 0.297
_Distance_constraint_stats_list.Viol_rms 0.0334
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0097
_Distance_constraint_stats_list.Viol_average_violations_only 0.0714
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 4.515 0.121 15 0 "[ . 1 . 2]"
1 4 ARG 4.608 0.121 15 0 "[ . 1 . 2]"
1 5 ARG 1.183 0.076 18 0 "[ . 1 . 2]"
1 6 TRP 11.287 0.223 19 0 "[ . 1 . 2]"
1 7 GLN 0.082 0.079 14 0 "[ . 1 . 2]"
1 8 TRP 7.655 0.193 6 0 "[ . 1 . 2]"
1 9 ARG 0.365 0.034 6 0 "[ . 1 . 2]"
1 10 MET 2.786 0.107 12 0 "[ . 1 . 2]"
1 11 LYS 4.719 0.193 18 0 "[ . 1 . 2]"
1 12 LYS 4.480 0.282 6 0 "[ . 1 . 2]"
1 13 LEU 5.847 0.282 6 0 "[ . 1 . 2]"
1 14 GLY 1.368 0.067 15 0 "[ . 1 . 2]"
1 15 ALA 2.101 0.150 2 0 "[ . 1 . 2]"
1 16 PRO 4.380 0.193 6 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ILE 4.890 0.175 17 0 "[ . 1 . 2]"
1 19 THR 0.165 0.062 4 0 "[ . 1 . 2]"
1 20 CYS 0.631 0.062 4 0 "[ . 1 . 2]"
1 21 VAL 5.051 0.297 17 0 "[ . 1 . 2]"
1 22 ARG 5.227 0.297 17 0 "[ . 1 . 2]"
1 23 ARG 2.944 0.128 14 0 "[ . 1 . 2]"
1 24 ALA 0.415 0.052 3 0 "[ . 1 . 2]"
1 25 PHE 1.361 0.159 4 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 H 1 3 CYS HB3 0.000 . 3.500 2.961 2.817 3.358 . 0 0 "[ . 1 . 2]" 1
2 1 3 CYS H 1 3 CYS HB2 0.000 . 3.500 2.377 2.024 3.119 . 0 0 "[ . 1 . 2]" 1
3 1 3 CYS HA 1 3 CYS HB2 0.000 . 2.700 2.696 2.680 2.726 0.026 12 0 "[ . 1 . 2]" 1
4 1 4 ARG H 1 4 ARG QB 0.000 . 3.300 2.712 2.544 3.072 . 0 0 "[ . 1 . 2]" 1
5 1 5 ARG H 1 5 ARG HB3 0.000 . 3.500 2.969 2.460 3.486 . 0 0 "[ . 1 . 2]" 1
6 1 5 ARG H 1 5 ARG HB2 0.000 . 3.500 2.876 2.139 3.437 . 0 0 "[ . 1 . 2]" 1
7 1 6 TRP H 1 6 TRP QB 0.000 . 3.300 2.267 2.235 2.362 . 0 0 "[ . 1 . 2]" 1
8 1 6 TRP HA 1 6 TRP HE1 0.000 . 5.000 5.142 5.120 5.181 0.181 17 0 "[ . 1 . 2]" 1
9 1 6 TRP H 1 6 TRP HD1 0.000 . 5.000 1.915 1.811 2.170 . 0 0 "[ . 1 . 2]" 1
10 1 6 TRP HA 1 6 TRP HD1 0.000 . 5.000 3.864 3.775 3.992 . 0 0 "[ . 1 . 2]" 1
11 1 6 TRP HA 1 6 TRP HE3 0.000 . 3.500 3.310 3.041 3.470 . 0 0 "[ . 1 . 2]" 1
12 1 6 TRP H 1 6 TRP HE3 0.000 . 5.000 5.177 5.139 5.223 0.223 19 0 "[ . 1 . 2]" 1
13 1 6 TRP QB 1 6 TRP HE3 0.000 . 3.700 2.443 2.375 2.543 . 0 0 "[ . 1 . 2]" 1
14 1 7 GLN H 1 7 GLN HB3 0.000 . 3.500 2.279 2.135 2.695 . 0 0 "[ . 1 . 2]" 1
15 1 7 GLN H 1 7 GLN HB2 0.000 . 3.500 2.990 2.710 3.579 0.079 14 0 "[ . 1 . 2]" 1
16 1 8 TRP HA 1 8 TRP HE1 0.000 . 5.000 5.129 5.119 5.156 0.156 12 0 "[ . 1 . 2]" 1
17 1 8 TRP H 1 8 TRP HD1 0.000 . 5.000 2.715 2.641 2.802 . 0 0 "[ . 1 . 2]" 1
18 1 8 TRP HA 1 8 TRP HD1 0.000 . 5.000 4.055 4.034 4.086 . 0 0 "[ . 1 . 2]" 1
19 1 8 TRP HA 1 8 TRP HE3 0.000 . 3.500 2.724 2.684 2.750 . 0 0 "[ . 1 . 2]" 1
20 1 8 TRP H 1 8 TRP HE3 0.000 . 5.000 5.062 5.047 5.079 0.079 6 0 "[ . 1 . 2]" 1
21 1 8 TRP QB 1 8 TRP HE3 0.000 . 3.700 2.771 2.749 2.813 . 0 0 "[ . 1 . 2]" 1
22 1 8 TRP H 1 8 TRP QB 0.000 . 3.300 2.162 2.107 2.200 . 0 0 "[ . 1 . 2]" 1
23 1 10 MET H 1 10 MET HB3 0.000 . 3.500 3.551 3.531 3.607 0.107 12 0 "[ . 1 . 2]" 1
24 1 10 MET H 1 10 MET HB2 0.000 . 3.500 2.737 2.581 3.152 . 0 0 "[ . 1 . 2]" 1
25 1 10 MET H 1 10 MET QG 0.000 . 3.600 1.915 1.792 2.144 . 0 0 "[ . 1 . 2]" 1
26 1 11 LYS H 1 11 LYS HB3 0.000 . 3.500 3.334 2.762 3.528 0.028 12 0 "[ . 1 . 2]" 1
27 1 11 LYS H 1 11 LYS HB2 0.000 . 3.500 2.950 2.768 3.666 0.166 20 0 "[ . 1 . 2]" 1
28 1 11 LYS H 1 11 LYS QD 0.000 . 6.000 4.624 3.818 5.190 . 0 0 "[ . 1 . 2]" 1
29 1 12 LYS H 1 12 LYS QG 0.000 . 4.400 1.886 1.811 1.981 . 0 0 "[ . 1 . 2]" 1
30 1 13 LEU H 1 13 LEU HA 0.000 . 2.700 2.826 2.719 2.910 0.210 19 0 "[ . 1 . 2]" 1
31 1 13 LEU H 1 13 LEU QB 0.000 . 3.300 2.268 1.976 2.515 . 0 0 "[ . 1 . 2]" 1
32 1 13 LEU H 1 13 LEU HG 0.000 . 3.500 2.684 2.234 3.577 0.077 19 0 "[ . 1 . 2]" 1
33 1 14 GLY H 1 14 GLY HA2 0.000 . 2.700 2.433 2.345 2.709 0.009 13 0 "[ . 1 . 2]" 1
34 1 18 ILE H 1 18 ILE HB 0.000 . 2.700 2.059 1.947 2.117 . 0 0 "[ . 1 . 2]" 1
35 1 18 ILE H 1 18 ILE HG13 0.000 . 5.000 3.936 3.685 4.068 . 0 0 "[ . 1 . 2]" 1
36 1 18 ILE H 1 18 ILE HG12 0.000 . 5.000 4.499 4.414 4.552 . 0 0 "[ . 1 . 2]" 1
37 1 19 THR H 1 19 THR HB 0.000 . 3.500 2.651 2.436 3.170 . 0 0 "[ . 1 . 2]" 1
38 1 20 CYS H 1 20 CYS HB2 0.000 . 3.500 2.678 2.544 3.039 . 0 0 "[ . 1 . 2]" 1
39 1 20 CYS HA 1 20 CYS HB2 0.000 . 2.700 2.454 2.385 2.480 . 0 0 "[ . 1 . 2]" 1
40 1 21 VAL H 1 21 VAL MG2 0.000 . 4.200 2.475 2.241 3.525 . 0 0 "[ . 1 . 2]" 1
41 1 21 VAL HA 1 21 VAL HB 0.000 . 2.700 2.343 2.301 2.364 . 0 0 "[ . 1 . 2]" 1
42 1 22 ARG H 1 22 ARG QB 0.000 . 3.300 2.750 2.702 2.799 . 0 0 "[ . 1 . 2]" 1
43 1 22 ARG H 1 22 ARG HG3 0.000 . 5.000 4.650 4.366 5.014 0.014 20 0 "[ . 1 . 2]" 1
44 1 22 ARG H 1 22 ARG HG2 0.000 . 5.000 4.751 4.198 5.070 0.070 15 0 "[ . 1 . 2]" 1
45 1 23 ARG H 1 23 ARG HB3 0.000 . 3.500 3.500 2.498 3.628 0.128 14 0 "[ . 1 . 2]" 1
46 1 23 ARG H 1 23 ARG HB2 0.000 . 3.500 2.478 2.199 3.598 0.098 7 0 "[ . 1 . 2]" 1
47 1 23 ARG H 1 23 ARG HG3 0.000 . 3.500 2.465 2.075 3.511 0.011 3 0 "[ . 1 . 2]" 1
48 1 23 ARG H 1 23 ARG HG2 0.000 . 3.500 3.348 1.869 3.519 0.019 3 0 "[ . 1 . 2]" 1
49 1 25 PHE H 1 25 PHE HA 0.000 . 2.700 2.751 2.743 2.859 0.159 4 0 "[ . 1 . 2]" 1
50 1 25 PHE H 1 25 PHE HB3 0.000 . 3.500 3.225 2.231 3.575 0.075 4 0 "[ . 1 . 2]" 1
51 1 25 PHE HA 1 25 PHE HB3 0.000 . 2.700 2.590 2.390 2.836 0.136 4 0 "[ . 1 . 2]" 1
52 1 1 PHE HA 1 2 LYS H 0.000 . 3.500 2.437 2.218 3.154 . 0 0 "[ . 1 . 2]" 1
53 1 1 PHE QB 1 2 LYS H 0.000 . 4.400 3.380 1.883 3.967 . 0 0 "[ . 1 . 2]" 1
54 1 2 LYS HA 1 3 CYS H 0.000 . 2.700 2.332 2.212 2.629 . 0 0 "[ . 1 . 2]" 1
55 1 2 LYS QB 1 3 CYS H 0.000 . 4.400 3.609 2.237 3.985 . 0 0 "[ . 1 . 2]" 1
56 1 3 CYS HA 1 4 ARG H 0.000 . 2.700 2.806 2.763 2.820 0.120 2 0 "[ . 1 . 2]" 1
57 1 3 CYS HB3 1 4 ARG H 0.000 . 3.500 2.317 2.256 2.452 . 0 0 "[ . 1 . 2]" 1
58 1 3 CYS HB2 1 4 ARG H 0.000 . 3.500 3.569 3.550 3.621 0.121 15 0 "[ . 1 . 2]" 1
59 1 4 ARG H 1 5 ARG H 0.000 . 2.700 1.931 1.840 2.630 . 0 0 "[ . 1 . 2]" 1
60 1 4 ARG HA 1 5 ARG H 0.000 . 3.500 3.556 3.543 3.576 0.076 18 0 "[ . 1 . 2]" 1
61 1 4 ARG QB 1 5 ARG H 0.000 . 5.900 2.870 2.184 3.498 . 0 0 "[ . 1 . 2]" 1
62 1 4 ARG QG 1 5 ARG H 0.000 . 5.900 3.423 1.846 3.966 . 0 0 "[ . 1 . 2]" 1
63 1 5 ARG H 1 6 TRP H 0.000 . 5.000 3.582 3.467 3.759 . 0 0 "[ . 1 . 2]" 1
64 1 5 ARG HA 1 6 TRP H 0.000 . 2.700 2.437 2.295 2.735 0.035 18 0 "[ . 1 . 2]" 1
65 1 5 ARG HB3 1 6 TRP H 0.000 . 5.000 4.394 4.229 4.564 . 0 0 "[ . 1 . 2]" 1
66 1 5 ARG HB2 1 6 TRP H 0.000 . 5.000 4.629 4.553 4.681 . 0 0 "[ . 1 . 2]" 1
67 1 5 ARG QG 1 6 TRP H 0.000 . 6.000 3.999 3.486 4.626 . 0 0 "[ . 1 . 2]" 1
68 1 5 ARG HA 1 6 TRP HD1 0.000 . 5.000 3.737 3.348 4.139 . 0 0 "[ . 1 . 2]" 1
69 1 6 TRP HA 1 7 GLN H 0.000 . 2.700 2.330 2.231 2.574 . 0 0 "[ . 1 . 2]" 1
70 1 6 TRP QB 1 7 GLN H 0.000 . 4.400 3.523 2.321 3.793 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLN HA 1 8 TRP H 0.000 . 3.500 2.251 2.213 2.330 . 0 0 "[ . 1 . 2]" 1
72 1 7 GLN HB3 1 8 TRP H 0.000 . 5.000 4.535 4.451 4.605 . 0 0 "[ . 1 . 2]" 1
73 1 7 GLN HB2 1 8 TRP H 0.000 . 5.000 4.395 3.700 4.553 . 0 0 "[ . 1 . 2]" 1
74 1 7 GLN HA 1 8 TRP HD1 0.000 . 5.000 4.463 4.263 4.704 . 0 0 "[ . 1 . 2]" 1
75 1 8 TRP QB 1 9 ARG H 0.000 . 4.400 3.720 3.634 3.824 . 0 0 "[ . 1 . 2]" 1
76 1 9 ARG HA 1 10 MET H 0.000 . 2.700 2.646 2.589 2.716 0.016 15 0 "[ . 1 . 2]" 1
77 1 9 ARG HB3 1 10 MET H 0.000 . 3.500 2.181 2.043 2.285 . 0 0 "[ . 1 . 2]" 1
78 1 9 ARG HB2 1 10 MET H 0.000 . 3.500 3.513 3.467 3.534 0.034 6 0 "[ . 1 . 2]" 1
79 1 9 ARG QG 1 10 MET H 0.000 . 4.400 3.741 3.344 3.962 . 0 0 "[ . 1 . 2]" 1
80 1 10 MET HA 1 11 LYS H 0.000 . 2.700 2.323 2.200 2.428 . 0 0 "[ . 1 . 2]" 1
81 1 10 MET HB3 1 11 LYS H 0.000 . 3.500 2.973 2.761 3.523 0.023 20 0 "[ . 1 . 2]" 1
82 1 10 MET HB2 1 11 LYS H 0.000 . 3.500 3.565 3.530 3.578 0.078 20 0 "[ . 1 . 2]" 1
83 1 10 MET QG 1 11 LYS H 0.000 . 5.900 4.423 4.255 4.792 . 0 0 "[ . 1 . 2]" 1
84 1 11 LYS H 1 12 LYS H 0.000 . 5.000 4.291 4.169 4.422 . 0 0 "[ . 1 . 2]" 1
85 1 11 LYS HA 1 12 LYS H 0.000 . 2.700 2.745 2.447 2.893 0.193 18 0 "[ . 1 . 2]" 1
86 1 12 LYS H 1 13 LEU H 0.000 . 5.000 4.484 4.243 4.563 . 0 0 "[ . 1 . 2]" 1
87 1 12 LYS HA 1 13 LEU H 0.000 . 2.700 2.769 2.731 2.982 0.282 6 0 "[ . 1 . 2]" 1
88 1 12 LYS HB3 1 13 LEU H 0.000 . 2.700 2.117 1.872 2.219 . 0 0 "[ . 1 . 2]" 1
89 1 12 LYS HB2 1 13 LEU H 0.000 . 2.700 2.717 2.345 2.788 0.088 19 0 "[ . 1 . 2]" 1
90 1 13 LEU H 1 14 GLY H 0.000 . 5.000 4.626 4.187 4.690 . 0 0 "[ . 1 . 2]" 1
91 1 13 LEU HA 1 14 GLY H 0.000 . 2.700 2.319 2.209 2.525 . 0 0 "[ . 1 . 2]" 1
92 1 13 LEU HG 1 14 GLY H 0.000 . 5.000 4.003 3.177 4.509 . 0 0 "[ . 1 . 2]" 1
93 1 13 LEU QB 1 14 GLY HA3 0.000 . 6.000 4.320 3.861 4.539 . 0 0 "[ . 1 . 2]" 1
94 1 13 LEU QB 1 14 GLY HA2 0.000 . 6.000 4.689 4.296 5.339 . 0 0 "[ . 1 . 2]" 1
95 1 13 LEU HG 1 14 GLY QA 0.000 . 5.800 4.315 3.558 5.243 . 0 0 "[ . 1 . 2]" 1
96 1 14 GLY H 1 15 ALA H 0.000 . 3.500 3.172 2.757 3.558 0.058 20 0 "[ . 1 . 2]" 1
97 1 14 GLY HA3 1 15 ALA H 0.000 . 3.500 3.108 2.457 3.567 0.067 15 0 "[ . 1 . 2]" 1
98 1 14 GLY HA2 1 15 ALA H 0.000 . 3.500 3.159 2.715 3.561 0.061 17 0 "[ . 1 . 2]" 1
99 1 14 GLY HA3 1 15 ALA MB 0.000 . 6.000 3.958 3.537 4.664 . 0 0 "[ . 1 . 2]" 1
100 1 14 GLY HA2 1 15 ALA MB 0.000 . 6.000 4.253 3.847 4.891 . 0 0 "[ . 1 . 2]" 1
101 1 15 ALA MB 1 16 PRO HD3 0.000 . 5.000 3.520 2.678 4.143 . 0 0 "[ . 1 . 2]" 1
102 1 15 ALA MB 1 16 PRO HD2 0.000 . 4.200 2.906 1.787 3.640 . 0 0 "[ . 1 . 2]" 1
103 1 15 ALA H 1 16 PRO HD3 0.000 . 5.000 4.130 3.300 4.954 . 0 0 "[ . 1 . 2]" 1
104 1 15 ALA H 1 16 PRO HD2 0.000 . 5.000 4.643 4.225 5.001 0.001 15 0 "[ . 1 . 2]" 1
105 1 15 ALA HA 1 16 PRO HD3 0.000 . 3.500 2.346 1.933 2.785 . 0 0 "[ . 1 . 2]" 1
106 1 15 ALA HA 1 16 PRO HD2 0.000 . 3.500 2.353 1.931 2.885 . 0 0 "[ . 1 . 2]" 1
107 1 16 PRO HA 1 17 SER H 0.000 . 3.500 2.613 2.542 2.665 . 0 0 "[ . 1 . 2]" 1
108 1 16 PRO HB3 1 17 SER H 0.000 . 3.500 3.384 3.341 3.449 . 0 0 "[ . 1 . 2]" 1
109 1 17 SER HA 1 18 ILE H 0.000 . 3.500 2.310 2.299 2.333 . 0 0 "[ . 1 . 2]" 1
110 1 17 SER QB 1 18 ILE H 0.000 . 4.400 3.847 3.742 3.978 . 0 0 "[ . 1 . 2]" 1
111 1 18 ILE HA 1 19 THR H 0.000 . 2.700 2.188 2.179 2.203 . 0 0 "[ . 1 . 2]" 1
112 1 18 ILE HB 1 19 THR H 0.000 . 5.000 4.621 4.587 4.657 . 0 0 "[ . 1 . 2]" 1
113 1 18 ILE HG13 1 19 THR H 0.000 . 5.000 4.051 3.763 4.240 . 0 0 "[ . 1 . 2]" 1
114 1 18 ILE HG12 1 19 THR H 0.000 . 5.000 3.583 3.502 3.716 . 0 0 "[ . 1 . 2]" 1
115 1 18 ILE MG 1 19 THR H 0.000 . 6.000 3.631 3.561 3.694 . 0 0 "[ . 1 . 2]" 1
116 1 18 ILE MG 1 19 THR HA 0.000 . 6.000 3.598 3.482 3.669 . 0 0 "[ . 1 . 2]" 1
117 1 19 THR HA 1 20 CYS H 0.000 . 5.000 2.641 2.500 2.923 . 0 0 "[ . 1 . 2]" 1
118 1 19 THR HB 1 20 CYS H 0.000 . 3.500 3.446 3.335 3.562 0.062 4 0 "[ . 1 . 2]" 1
119 1 20 CYS HB2 1 21 VAL H 0.000 . 5.000 4.403 4.345 4.479 . 0 0 "[ . 1 . 2]" 1
120 1 20 CYS HB3 1 21 VAL H 0.000 . 5.000 4.358 4.272 4.509 . 0 0 "[ . 1 . 2]" 1
121 1 21 VAL H 1 22 ARG H 0.000 . 2.700 2.516 2.350 2.691 . 0 0 "[ . 1 . 2]" 1
122 1 21 VAL HA 1 22 ARG H 0.000 . 2.700 2.953 2.870 2.997 0.297 17 0 "[ . 1 . 2]" 1
123 1 21 VAL HB 1 22 ARG H 0.000 . 5.000 4.574 4.534 4.653 . 0 0 "[ . 1 . 2]" 1
124 1 21 VAL MG1 1 22 ARG H 0.000 . 6.000 3.937 3.613 4.021 . 0 0 "[ . 1 . 2]" 1
125 1 21 VAL MG2 1 22 ARG H 0.000 . 6.000 3.426 3.175 3.944 . 0 0 "[ . 1 . 2]" 1
126 1 22 ARG HA 1 23 ARG H 0.000 . 2.700 2.294 2.229 2.393 . 0 0 "[ . 1 . 2]" 1
127 1 23 ARG HA 1 24 ALA H 0.000 . 2.700 2.624 2.306 2.723 0.023 11 0 "[ . 1 . 2]" 1
128 1 23 ARG H 1 24 ALA H 0.000 . 5.000 3.540 3.203 4.571 . 0 0 "[ . 1 . 2]" 1
129 1 23 ARG HB3 1 24 ALA H 0.000 . 5.000 4.369 2.865 4.683 . 0 0 "[ . 1 . 2]" 1
130 1 23 ARG HB2 1 24 ALA H 0.000 . 5.000 4.324 4.084 4.480 . 0 0 "[ . 1 . 2]" 1
131 1 23 ARG HG3 1 24 ALA H 0.000 . 5.000 4.963 4.285 5.052 0.052 3 0 "[ . 1 . 2]" 1
132 1 23 ARG HG2 1 24 ALA H 0.000 . 5.000 4.906 3.981 5.009 0.009 15 0 "[ . 1 . 2]" 1
133 1 24 ALA H 1 25 PHE H 0.000 . 5.000 4.252 3.014 4.633 . 0 0 "[ . 1 . 2]" 1
134 1 24 ALA HA 1 25 PHE H 0.000 . 2.700 2.298 2.210 2.497 . 0 0 "[ . 1 . 2]" 1
135 1 24 ALA MB 1 25 PHE QD 0.000 . 8.000 4.994 4.136 5.594 . 0 0 "[ . 1 . 2]" 1
136 1 1 PHE QD 1 3 CYS H 0.000 . 7.000 4.139 2.492 5.933 . 0 0 "[ . 1 . 2]" 1
137 1 1 PHE QD 1 3 CYS HB3 0.000 . 7.000 5.369 4.789 6.481 . 0 0 "[ . 1 . 2]" 1
138 1 1 PHE QD 1 3 CYS HB2 0.000 . 7.000 3.819 3.138 5.078 . 0 0 "[ . 1 . 2]" 1
139 1 13 LEU QB 1 15 ALA H 0.000 . 6.000 4.851 2.468 5.373 . 0 0 "[ . 1 . 2]" 1
140 1 13 LEU HG 1 15 ALA H 0.000 . 5.000 4.976 3.765 5.150 0.150 2 0 "[ . 1 . 2]" 1
141 1 13 LEU HA 1 15 ALA H 0.000 . 5.000 4.087 3.256 4.407 . 0 0 "[ . 1 . 2]" 1
142 1 17 SER QB 1 19 THR MG 0.000 . 7.000 4.826 3.999 5.126 . 0 0 "[ . 1 . 2]" 1
143 1 19 THR MG 1 21 VAL HA 0.000 . 6.000 4.515 3.978 4.764 . 0 0 "[ . 1 . 2]" 1
144 1 19 THR HB 1 21 VAL MG1 0.000 . 6.000 4.003 3.312 4.964 . 0 0 "[ . 1 . 2]" 1
145 1 23 ARG QB 1 25 PHE H 0.000 . 6.000 4.630 3.892 5.391 . 0 0 "[ . 1 . 2]" 1
146 1 1 PHE QD 1 20 CYS HB3 0.000 . 7.000 4.685 3.141 5.848 . 0 0 "[ . 1 . 2]" 1
147 1 1 PHE QD 1 20 CYS HB2 0.000 . 7.000 4.324 3.079 5.493 . 0 0 "[ . 1 . 2]" 1
148 1 1 PHE QD 1 23 ARG QB 0.000 . 8.000 4.726 2.984 5.406 . 0 0 "[ . 1 . 2]" 1
149 1 1 PHE QD 1 23 ARG HG3 0.000 . 7.000 5.777 4.735 6.439 . 0 0 "[ . 1 . 2]" 1
150 1 1 PHE QD 1 23 ARG HG2 0.000 . 7.000 4.542 3.409 6.013 . 0 0 "[ . 1 . 2]" 1
151 1 1 PHE QE 1 23 ARG QB 0.000 . 8.000 3.404 1.843 5.936 . 0 0 "[ . 1 . 2]" 1
152 1 1 PHE QE 1 23 ARG HG3 0.000 . 7.000 4.264 3.278 6.402 . 0 0 "[ . 1 . 2]" 1
153 1 1 PHE QE 1 23 ARG HG2 0.000 . 7.000 2.923 1.929 5.131 . 0 0 "[ . 1 . 2]" 1
154 1 3 CYS H 1 6 TRP HZ2 0.000 . 5.000 3.542 1.873 4.875 . 0 0 "[ . 1 . 2]" 1
155 1 3 CYS HB3 1 6 TRP HE1 0.000 . 5.000 2.129 1.895 2.669 . 0 0 "[ . 1 . 2]" 1
156 1 3 CYS HB2 1 6 TRP HE1 0.000 . 5.000 3.175 2.809 3.821 . 0 0 "[ . 1 . 2]" 1
157 1 3 CYS HB3 1 6 TRP HZ2 0.000 . 3.500 3.263 2.851 3.530 0.030 15 0 "[ . 1 . 2]" 1
158 1 3 CYS HB2 1 6 TRP HZ2 0.000 . 3.500 2.550 2.191 3.208 . 0 0 "[ . 1 . 2]" 1
159 1 3 CYS HB3 1 6 TRP HD1 0.000 . 5.000 3.642 3.448 4.011 . 0 0 "[ . 1 . 2]" 1
160 1 3 CYS HB3 1 20 CYS HB2 0.000 . 5.000 4.326 3.316 4.643 . 0 0 "[ . 1 . 2]" 1
161 1 3 CYS HB2 1 20 CYS HB3 0.000 . 5.000 4.546 3.777 4.779 . 0 0 "[ . 1 . 2]" 1
162 1 3 CYS HB2 1 20 CYS HB2 0.000 . 5.000 3.265 2.216 3.614 . 0 0 "[ . 1 . 2]" 1
163 1 3 CYS HA 1 23 ARG HA 0.000 . 3.500 3.545 3.514 3.561 0.061 4 0 "[ . 1 . 2]" 1
164 1 4 ARG QD 1 21 VAL MG1 0.000 . 7.000 5.150 5.015 5.209 . 0 0 "[ . 1 . 2]" 1
165 1 4 ARG QD 1 21 VAL MG2 0.000 . 7.000 3.352 3.025 5.047 . 0 0 "[ . 1 . 2]" 1
166 1 4 ARG H 1 24 ALA MB 0.000 . 6.000 4.689 4.010 4.880 . 0 0 "[ . 1 . 2]" 1
167 1 4 ARG QD 1 24 ALA MB 0.000 . 7.000 4.928 4.273 5.126 . 0 0 "[ . 1 . 2]" 1
168 1 5 ARG HA 1 21 VAL MG1 0.000 . 6.000 4.835 4.289 4.918 . 0 0 "[ . 1 . 2]" 1
169 1 5 ARG HA 1 21 VAL MG2 0.000 . 6.000 3.964 3.674 4.783 . 0 0 "[ . 1 . 2]" 1
170 1 5 ARG HB3 1 21 VAL MG2 0.000 . 6.000 2.078 1.772 2.743 . 0 0 "[ . 1 . 2]" 1
171 1 5 ARG HB2 1 21 VAL MG2 0.000 . 6.000 3.129 2.301 4.273 . 0 0 "[ . 1 . 2]" 1
172 1 5 ARG QG 1 21 VAL MG2 0.000 . 7.000 2.991 1.707 4.020 . 0 0 "[ . 1 . 2]" 1
173 1 5 ARG QD 1 21 VAL MG1 0.000 . 7.000 4.311 2.992 5.060 . 0 0 "[ . 1 . 2]" 1
174 1 5 ARG QD 1 21 VAL MG2 0.000 . 7.000 3.081 1.815 4.279 . 0 0 "[ . 1 . 2]" 1
175 1 6 TRP HA 1 20 CYS HA 0.000 . 3.500 3.052 2.859 3.193 . 0 0 "[ . 1 . 2]" 1
176 1 6 TRP QB 1 18 ILE MG 0.000 . 7.000 2.008 1.838 2.457 . 0 0 "[ . 1 . 2]" 1
177 1 6 TRP QB 1 18 ILE HG12 0.000 . 6.000 1.667 1.642 1.727 . 0 0 "[ . 1 . 2]" 1
178 1 6 TRP QB 1 18 ILE MD 0.000 . 7.000 2.118 1.922 2.561 . 0 0 "[ . 1 . 2]" 1
179 1 6 TRP HD1 1 18 ILE MG 0.000 . 6.000 4.850 4.644 4.887 . 0 0 "[ . 1 . 2]" 1
180 1 6 TRP HD1 1 18 ILE HG12 0.000 . 5.000 5.141 5.058 5.175 0.175 17 0 "[ . 1 . 2]" 1
181 1 6 TRP HD1 1 18 ILE MD 0.000 . 6.000 4.482 4.364 4.585 . 0 0 "[ . 1 . 2]" 1
182 1 6 TRP HE3 1 18 ILE MG 0.000 . 5.000 2.066 1.837 2.400 . 0 0 "[ . 1 . 2]" 1
183 1 6 TRP HE3 1 18 ILE HG12 0.000 . 3.500 3.538 3.519 3.565 0.065 6 0 "[ . 1 . 2]" 1
184 1 6 TRP HE3 1 18 ILE HG13 0.000 . 5.000 5.036 4.983 5.055 0.055 14 0 "[ . 1 . 2]" 1
185 1 6 TRP HE3 1 18 ILE MD 0.000 . 6.000 4.352 4.082 4.638 . 0 0 "[ . 1 . 2]" 1
186 1 6 TRP HZ3 1 18 ILE MG 0.000 . 6.000 3.750 3.375 4.132 . 0 0 "[ . 1 . 2]" 1
187 1 6 TRP QB 1 19 THR H 0.000 . 6.000 3.906 3.387 4.075 . 0 0 "[ . 1 . 2]" 1
188 1 6 TRP HE3 1 19 THR HA 0.000 . 5.000 2.601 2.368 2.876 . 0 0 "[ . 1 . 2]" 1
189 1 6 TRP HZ3 1 19 THR HA 0.000 . 5.000 2.450 2.172 2.801 . 0 0 "[ . 1 . 2]" 1
190 1 6 TRP HE3 1 19 THR H 0.000 . 5.000 3.511 3.144 3.729 . 0 0 "[ . 1 . 2]" 1
191 1 6 TRP HD1 1 20 CYS HA 0.000 . 5.000 5.022 5.005 5.038 0.038 16 0 "[ . 1 . 2]" 1
192 1 6 TRP HE3 1 20 CYS HA 0.000 . 5.000 3.624 3.372 4.136 . 0 0 "[ . 1 . 2]" 1
193 1 6 TRP HE3 1 20 CYS H 0.000 . 5.000 3.817 3.461 4.487 . 0 0 "[ . 1 . 2]" 1
194 1 6 TRP HZ3 1 20 CYS H 0.000 . 5.000 3.153 2.482 4.280 . 0 0 "[ . 1 . 2]" 1
195 1 6 TRP HZ3 1 20 CYS HB3 0.000 . 5.000 4.491 3.862 5.010 0.010 5 0 "[ . 1 . 2]" 1
196 1 6 TRP HZ3 1 20 CYS HB2 0.000 . 5.000 3.430 3.078 4.044 . 0 0 "[ . 1 . 2]" 1
197 1 6 TRP HA 1 21 VAL H 0.000 . 5.000 3.080 2.588 3.330 . 0 0 "[ . 1 . 2]" 1
198 1 6 TRP HA 1 21 VAL MG2 0.000 . 6.000 3.806 3.625 4.147 . 0 0 "[ . 1 . 2]" 1
199 1 7 GLN HA 1 21 VAL MG2 0.000 . 6.000 4.764 4.623 4.859 . 0 0 "[ . 1 . 2]" 1
200 1 7 GLN HB3 1 21 VAL MG1 0.000 . 6.000 1.853 1.703 2.263 . 0 0 "[ . 1 . 2]" 1
201 1 7 GLN HB3 1 21 VAL MG2 0.000 . 4.500 3.554 3.178 3.681 . 0 0 "[ . 1 . 2]" 1
202 1 7 GLN HB2 1 21 VAL MG1 0.000 . 6.000 2.499 2.014 3.264 . 0 0 "[ . 1 . 2]" 1
203 1 7 GLN HB2 1 21 VAL MG2 0.000 . 6.000 3.322 2.962 4.709 . 0 0 "[ . 1 . 2]" 1
204 1 7 GLN QG 1 21 VAL MG1 0.000 . 6.000 3.486 1.864 3.821 . 0 0 "[ . 1 . 2]" 1
205 1 7 GLN QG 1 21 VAL MG2 0.000 . 7.000 4.772 4.040 4.971 . 0 0 "[ . 1 . 2]" 1
206 1 8 TRP QB 1 16 PRO HB3 0.000 . 6.000 2.805 2.731 2.845 . 0 0 "[ . 1 . 2]" 1
207 1 8 TRP QB 1 16 PRO HB2 0.000 . 6.000 1.849 1.826 1.862 . 0 0 "[ . 1 . 2]" 1
208 1 8 TRP HD1 1 16 PRO HB2 0.000 . 5.000 5.164 5.135 5.193 0.193 6 0 "[ . 1 . 2]" 1
209 1 8 TRP HD1 1 16 PRO QG 0.000 . 6.000 4.711 4.553 5.119 . 0 0 "[ . 1 . 2]" 1
210 1 8 TRP HE1 1 16 PRO QG 0.000 . 6.000 4.854 4.719 5.347 . 0 0 "[ . 1 . 2]" 1
211 1 8 TRP HE3 1 16 PRO HB2 0.000 . 3.500 1.868 1.825 1.910 . 0 0 "[ . 1 . 2]" 1
212 1 8 TRP HE3 1 16 PRO HB3 0.000 . 5.000 3.568 3.511 3.603 . 0 0 "[ . 1 . 2]" 1
213 1 8 TRP HE3 1 16 PRO QG 0.000 . 6.000 2.430 2.309 2.515 . 0 0 "[ . 1 . 2]" 1
214 1 8 TRP HZ3 1 16 PRO HB2 0.000 . 5.000 4.029 3.982 4.074 . 0 0 "[ . 1 . 2]" 1
215 1 8 TRP HZ3 1 16 PRO QG 0.000 . 6.000 3.295 3.215 3.391 . 0 0 "[ . 1 . 2]" 1
216 1 8 TRP HZ2 1 16 PRO QG 0.000 . 6.000 4.680 4.573 5.105 . 0 0 "[ . 1 . 2]" 1
217 1 8 TRP HE3 1 16 PRO HA 0.000 . 5.000 3.772 3.725 3.793 . 0 0 "[ . 1 . 2]" 1
218 1 8 TRP QB 1 17 SER H 0.000 . 6.000 3.476 3.329 3.554 . 0 0 "[ . 1 . 2]" 1
219 1 8 TRP HE3 1 17 SER H 0.000 . 5.000 2.459 2.424 2.522 . 0 0 "[ . 1 . 2]" 1
220 1 8 TRP HA 1 18 ILE HA 0.000 . 3.500 1.810 1.775 1.868 . 0 0 "[ . 1 . 2]" 1
221 1 8 TRP HE1 1 18 ILE MG 0.000 . 6.000 4.108 4.035 4.213 . 0 0 "[ . 1 . 2]" 1
222 1 8 TRP HE1 1 18 ILE MD 0.000 . 6.000 1.983 1.865 2.029 . 0 0 "[ . 1 . 2]" 1
223 1 8 TRP HE3 1 18 ILE HA 0.000 . 5.000 3.925 3.841 4.141 . 0 0 "[ . 1 . 2]" 1
224 1 8 TRP HE3 1 18 ILE MG 0.000 . 6.000 4.668 4.567 5.011 . 0 0 "[ . 1 . 2]" 1
225 1 8 TRP HE3 1 18 ILE MD 0.000 . 6.000 4.658 4.591 4.856 . 0 0 "[ . 1 . 2]" 1
226 1 8 TRP HD1 1 18 ILE HA 0.000 . 5.000 4.982 4.689 5.050 0.050 16 0 "[ . 1 . 2]" 1
227 1 8 TRP HD1 1 18 ILE HG12 0.000 . 5.000 4.397 4.073 4.679 . 0 0 "[ . 1 . 2]" 1
228 1 8 TRP HD1 1 18 ILE MG 0.000 . 6.000 5.042 5.014 5.069 . 0 0 "[ . 1 . 2]" 1
229 1 8 TRP HD1 1 18 ILE MD 0.000 . 6.000 2.398 2.311 2.586 . 0 0 "[ . 1 . 2]" 1
230 1 8 TRP HZ2 1 18 ILE MD 0.000 . 6.000 2.943 2.853 3.030 . 0 0 "[ . 1 . 2]" 1
231 1 9 ARG H 1 18 ILE HA 0.000 . 5.000 2.655 2.551 3.093 . 0 0 "[ . 1 . 2]" 1
232 1 9 ARG HB3 1 17 SER QB 0.000 . 6.000 3.518 3.184 4.019 . 0 0 "[ . 1 . 2]" 1
233 1 9 ARG HB2 1 17 SER QB 0.000 . 6.000 2.397 2.103 2.814 . 0 0 "[ . 1 . 2]" 1
234 1 9 ARG QG 1 17 SER QB 0.000 . 7.000 4.083 3.641 4.522 . 0 0 "[ . 1 . 2]" 1
235 1 9 ARG QB 1 18 ILE H 0.000 . 6.000 5.046 5.025 5.110 . 0 0 "[ . 1 . 2]" 1
236 1 9 ARG QG 1 19 THR HB 0.000 . 6.000 3.222 2.753 4.032 . 0 0 "[ . 1 . 2]" 1
237 1 9 ARG QD 1 19 THR HG1 0.000 . 7.000 2.637 1.740 4.113 . 0 0 "[ . 1 . 2]" 1
238 1 10 MET HA 1 16 PRO HA 0.000 . 3.500 3.215 2.504 3.518 0.018 19 0 "[ . 1 . 2]" 1
239 1 10 MET HA 1 16 PRO HB3 0.000 . 5.000 4.107 3.476 4.387 . 0 0 "[ . 1 . 2]" 1
240 1 11 LYS H 1 16 PRO HB3 0.000 . 5.000 5.052 5.029 5.079 0.079 6 0 "[ . 1 . 2]" 1
241 1 11 LYS QB 1 17 SER QB 0.000 . 7.000 2.723 1.876 3.916 . 0 0 "[ . 1 . 2]" 1
242 1 11 LYS QG 1 17 SER QB 0.000 . 7.000 2.503 1.704 4.374 . 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 4
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 0.275
_Distance_constraint_stats_list.Viol_max 0.014
_Distance_constraint_stats_list.Viol_rms 0.0015
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0138
_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 ARG 0.014 0.014 12 0 "[ . 1 . 2]"
1 17 SER 0.014 0.014 12 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 9 ARG O 1 17 SER N 0.000 . 3.300 2.752 2.432 3.117 . 0 0 "[ . 1 . 2]" 2
2 1 9 ARG O 1 17 SER H 0.000 . 2.300 1.849 1.693 2.314 0.014 12 0 "[ . 1 . 2]" 2
3 1 9 ARG N 1 17 SER O 0.000 . 3.300 2.506 2.426 2.834 . 0 0 "[ . 1 . 2]" 2
4 1 9 ARG H 1 17 SER O 0.000 . 2.300 1.569 1.507 1.877 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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