NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
394468 |
1r9i   |
6027 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1r9i
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 163
_Distance_constraint_stats_list.Viol_count 196
_Distance_constraint_stats_list.Viol_total 230.395
_Distance_constraint_stats_list.Viol_max 0.309
_Distance_constraint_stats_list.Viol_rms 0.0213
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0035
_Distance_constraint_stats_list.Viol_average_violations_only 0.0588
_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 PCA 0.017 0.011 13 0 "[ . 1 . 2]"
1 2 ARG 0.089 0.033 13 0 "[ . 1 . 2]"
1 3 LEU 0.079 0.033 13 0 "[ . 1 . 2]"
1 4 CYS 4.800 0.157 7 0 "[ . 1 . 2]"
1 5 CYS 0.477 0.198 6 0 "[ . 1 . 2]"
1 7 PHE 0.099 0.046 13 0 "[ . 1 . 2]"
1 8 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LYS 0.322 0.031 6 0 "[ . 1 . 2]"
1 10 SER 2.936 0.157 7 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ARG 0.161 0.053 6 0 "[ . 1 . 2]"
1 13 SER 1.909 0.291 2 0 "[ . 1 . 2]"
1 14 ARG 0.011 0.006 10 0 "[ . 1 . 2]"
1 15 GLN 0.141 0.038 14 0 "[ . 1 . 2]"
1 16 CYS 2.127 0.150 1 0 "[ . 1 . 2]"
1 17 LYS 0.293 0.063 10 0 "[ . 1 . 2]"
1 18 HYP 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 HIS 0.833 0.060 2 0 "[ . 1 . 2]"
1 20 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 3.981 0.309 16 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 PCA HA 1 2 ARG H 0.000 . 2.700 2.353 2.113 2.711 0.011 13 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 2 ARG QB 0.000 . 3.700 2.487 2.253 3.045 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 2 ARG QG 0.000 . 4.500 2.973 1.890 4.089 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG HA 1 3 LEU H 0.000 . 2.700 2.415 2.055 2.733 0.033 13 0 "[ . 1 . 2]" 1
5 1 2 ARG H 1 3 LEU H 0.000 . 5.000 3.602 2.692 4.477 . 0 0 "[ . 1 . 2]" 1
6 1 2 ARG QB 1 3 LEU H 0.000 . 4.500 3.798 3.184 4.052 . 0 0 "[ . 1 . 2]" 1
7 1 3 LEU H 1 7 PHE QE 0.000 . 7.000 4.930 4.687 5.154 . 0 0 "[ . 1 . 2]" 1
8 1 3 LEU HA 1 4 CYS H 0.000 . 3.500 3.343 2.756 3.507 0.007 5 0 "[ . 1 . 2]" 1
9 1 3 LEU HB2 1 4 CYS H 0.000 . 5.000 2.570 1.759 3.496 . 0 0 "[ . 1 . 2]" 1
10 1 3 LEU HB3 1 4 CYS H 0.000 . 5.000 2.765 1.706 3.765 . 0 0 "[ . 1 . 2]" 1
11 1 3 LEU QD 1 4 CYS H 0.000 . 9.000 2.845 1.720 3.556 . 0 0 "[ . 1 . 2]" 1
12 1 3 LEU H 1 4 CYS H 0.000 . 5.000 3.231 2.115 4.349 . 0 0 "[ . 1 . 2]" 1
13 1 4 CYS H 1 5 CYS H 0.000 . 5.000 3.076 2.765 3.271 . 0 0 "[ . 1 . 2]" 1
14 1 4 CYS H 1 10 SER H 0.000 . 5.000 5.130 5.060 5.157 0.157 7 0 "[ . 1 . 2]" 1
15 1 4 CYS HB3 1 19 HIS HB2 0.000 . 6.000 3.831 3.427 4.048 . 0 0 "[ . 1 . 2]" 1
16 1 4 CYS HB2 1 19 HIS HB2 0.000 . 6.000 4.085 3.824 4.488 . 0 0 "[ . 1 . 2]" 1
17 1 4 CYS HB2 1 19 HIS HB3 0.000 . 6.000 4.140 3.804 4.800 . 0 0 "[ . 1 . 2]" 1
18 1 4 CYS HB3 1 19 HIS HB3 0.000 . 6.000 4.563 4.151 4.912 . 0 0 "[ . 1 . 2]" 1
19 1 4 CYS HB2 1 16 CYS HB2 0.000 . 5.000 5.085 5.023 5.150 0.150 1 0 "[ . 1 . 2]" 1
20 1 4 CYS HA 1 7 PHE HZ 0.000 . 7.000 6.389 6.082 7.046 0.046 13 0 "[ . 1 . 2]" 1
21 1 2 ARG QB 1 7 PHE QE 0.000 . 9.000 5.121 2.731 6.652 . 0 0 "[ . 1 . 2]" 1
22 1 3 LEU MD1 1 7 PHE QE 0.000 . 9.500 3.991 2.414 5.520 . 0 0 "[ . 1 . 2]" 1
23 1 3 LEU MD1 1 7 PHE HZ 0.000 . 7.500 3.999 2.055 6.254 . 0 0 "[ . 1 . 2]" 1
24 1 3 LEU MD2 1 7 PHE QE 0.000 . 9.500 4.388 2.467 5.641 . 0 0 "[ . 1 . 2]" 1
25 1 3 LEU MD2 1 7 PHE HZ 0.000 . 7.500 4.298 2.310 6.104 . 0 0 "[ . 1 . 2]" 1
26 1 3 LEU HA 1 7 PHE HZ 0.000 . 6.500 3.054 2.596 4.328 . 0 0 "[ . 1 . 2]" 1
27 1 3 LEU HA 1 7 PHE QE 0.000 . 8.000 2.608 1.939 3.263 . 0 0 "[ . 1 . 2]" 1
28 1 7 PHE QE 1 10 SER HA 0.000 . 7.000 4.395 3.767 4.946 . 0 0 "[ . 1 . 2]" 1
29 1 7 PHE QE 1 10 SER H 0.000 . 7.000 3.124 2.792 3.435 . 0 0 "[ . 1 . 2]" 1
30 1 7 PHE QE 1 10 SER HB2 0.000 . 7.000 3.440 2.199 4.038 . 0 0 "[ . 1 . 2]" 1
31 1 7 PHE QE 1 10 SER HB3 0.000 . 7.000 4.339 3.429 4.970 . 0 0 "[ . 1 . 2]" 1
32 1 7 PHE HZ 1 10 SER HB2 0.000 . 6.000 4.845 4.404 5.417 . 0 0 "[ . 1 . 2]" 1
33 1 7 PHE HZ 1 10 SER HB3 0.000 . 6.000 5.549 5.146 6.012 0.012 20 0 "[ . 1 . 2]" 1
34 1 8 HYP HB2 1 8 HYP HG 0.000 . 3.500 3.010 3.004 3.017 . 0 0 "[ . 1 . 2]" 1
35 1 8 HYP HA 1 8 HYP HB2 0.000 . 5.000 2.267 2.238 2.284 . 0 0 "[ . 1 . 2]" 1
36 1 8 HYP HA 1 9 LYS H 0.000 . 3.500 3.353 3.301 3.466 . 0 0 "[ . 1 . 2]" 1
37 1 9 LYS H 1 9 LYS HA 0.000 . 2.900 2.853 2.835 2.880 . 0 0 "[ . 1 . 2]" 1
38 1 8 HYP HB2 1 9 LYS H 0.000 . 5.000 4.460 4.404 4.498 . 0 0 "[ . 1 . 2]" 1
39 1 9 LYS H 1 10 SER H 0.000 . 2.700 2.716 2.702 2.731 0.031 6 0 "[ . 1 . 2]" 1
40 1 7 PHE QE 1 9 LYS H 0.000 . 7.000 4.297 4.024 4.828 . 0 0 "[ . 1 . 2]" 1
41 1 7 PHE HA 1 9 LYS H 0.000 . 6.000 4.016 3.787 4.263 . 0 0 "[ . 1 . 2]" 1
42 1 9 LYS H 1 11 CYS H 0.000 . 6.000 3.944 3.806 4.209 . 0 0 "[ . 1 . 2]" 1
43 1 8 HYP HA 1 10 SER H 0.000 . 5.000 3.973 3.833 4.269 . 0 0 "[ . 1 . 2]" 1
44 1 9 LYS HA 1 10 SER H 0.000 . 5.000 3.605 3.583 3.640 . 0 0 "[ . 1 . 2]" 1
45 1 9 LYS HB2 1 10 SER H 0.000 . 5.000 3.332 2.575 4.003 . 0 0 "[ . 1 . 2]" 1
46 1 9 LYS HB3 1 10 SER H 0.000 . 5.000 3.228 2.424 3.927 . 0 0 "[ . 1 . 2]" 1
47 1 7 PHE HB2 1 10 SER H 0.000 . 6.000 4.758 4.308 4.982 . 0 0 "[ . 1 . 2]" 1
48 1 7 PHE HB3 1 10 SER H 0.000 . 6.000 5.794 5.277 5.991 . 0 0 "[ . 1 . 2]" 1
49 1 7 PHE H 1 10 SER H 0.000 . 6.000 4.552 4.274 4.740 . 0 0 "[ . 1 . 2]" 1
50 1 7 PHE HA 1 10 SER H 0.000 . 7.000 5.404 5.155 5.527 . 0 0 "[ . 1 . 2]" 1
51 1 10 SER H 1 11 CYS H 0.000 . 2.700 2.310 2.146 2.472 . 0 0 "[ . 1 . 2]" 1
52 1 10 SER HA 1 11 CYS H 0.000 . 5.000 3.485 3.434 3.590 . 0 0 "[ . 1 . 2]" 1
53 1 10 SER HB2 1 11 CYS H 0.000 . 5.000 2.866 2.355 3.295 . 0 0 "[ . 1 . 2]" 1
54 1 10 SER HB3 1 11 CYS H 0.000 . 5.000 3.836 3.468 4.117 . 0 0 "[ . 1 . 2]" 1
55 1 9 LYS HA 1 11 CYS H 0.000 . 6.000 4.563 4.087 5.231 . 0 0 "[ . 1 . 2]" 1
56 1 9 LYS QB 1 11 CYS H 0.000 . 7.000 4.595 4.484 4.786 . 0 0 "[ . 1 . 2]" 1
57 1 11 CYS H 1 12 ARG H 0.000 . 3.500 2.940 2.665 3.230 . 0 0 "[ . 1 . 2]" 1
58 1 7 PHE QE 1 11 CYS H 0.000 . 7.000 5.140 4.220 5.636 . 0 0 "[ . 1 . 2]" 1
59 1 11 CYS H 1 13 SER H 0.000 . 6.000 4.457 4.287 4.600 . 0 0 "[ . 1 . 2]" 1
60 1 11 CYS HA 1 16 CYS HB2 0.000 . 5.000 2.491 2.005 3.088 . 0 0 "[ . 1 . 2]" 1
61 1 11 CYS HA 1 16 CYS HB3 0.000 . 5.000 2.153 2.061 2.412 . 0 0 "[ . 1 . 2]" 1
62 1 11 CYS HA 1 12 ARG H 0.000 . 5.000 3.419 3.319 3.515 . 0 0 "[ . 1 . 2]" 1
63 1 9 LYS HA 1 12 ARG H 0.000 . 6.000 4.496 3.840 5.227 . 0 0 "[ . 1 . 2]" 1
64 1 10 SER HA 1 12 ARG H 0.000 . 5.000 3.684 3.347 3.987 . 0 0 "[ . 1 . 2]" 1
65 1 12 ARG H 1 12 ARG HB3 0.000 . 3.500 2.449 2.371 2.719 . 0 0 "[ . 1 . 2]" 1
66 1 12 ARG H 1 12 ARG HG2 0.000 . 5.000 4.530 4.361 4.659 . 0 0 "[ . 1 . 2]" 1
67 1 12 ARG H 1 12 ARG HG3 0.000 . 5.000 4.517 4.455 4.605 . 0 0 "[ . 1 . 2]" 1
68 1 11 CYS HB2 1 12 ARG H 0.000 . 5.000 3.754 3.106 4.127 . 0 0 "[ . 1 . 2]" 1
69 1 11 CYS HB3 1 12 ARG H 0.000 . 5.000 3.346 2.729 4.120 . 0 0 "[ . 1 . 2]" 1
70 1 12 ARG H 1 12 ARG QD 0.000 . 6.000 4.549 4.264 4.811 . 0 0 "[ . 1 . 2]" 1
71 1 12 ARG HA 1 13 SER H 0.000 . 5.000 3.295 2.982 3.474 . 0 0 "[ . 1 . 2]" 1
72 1 11 CYS HA 1 13 SER H 0.000 . 5.000 3.659 3.365 4.348 . 0 0 "[ . 1 . 2]" 1
73 1 13 SER H 1 13 SER HB2 0.000 . 3.500 3.028 2.418 3.791 0.291 2 0 "[ . 1 . 2]" 1
74 1 13 SER H 1 16 CYS HA 0.000 . 6.000 5.736 5.268 6.052 0.052 13 0 "[ . 1 . 2]" 1
75 1 13 SER H 1 16 CYS HB2 0.000 . 5.000 2.885 2.362 3.280 . 0 0 "[ . 1 . 2]" 1
76 1 13 SER H 1 16 CYS HB3 0.000 . 5.000 4.340 3.771 4.854 . 0 0 "[ . 1 . 2]" 1
77 1 12 ARG HB2 1 13 SER H 0.000 . 5.000 4.242 3.746 4.485 . 0 0 "[ . 1 . 2]" 1
78 1 12 ARG HB3 1 13 SER H 0.000 . 5.000 3.399 2.985 3.957 . 0 0 "[ . 1 . 2]" 1
79 1 12 ARG HG2 1 13 SER H 0.000 . 6.000 4.899 4.244 5.799 . 0 0 "[ . 1 . 2]" 1
80 1 12 ARG HG3 1 13 SER H 0.000 . 6.000 4.845 4.080 5.262 . 0 0 "[ . 1 . 2]" 1
81 1 13 SER H 1 13 SER HG 0.000 . 5.000 3.698 2.296 4.325 . 0 0 "[ . 1 . 2]" 1
82 1 13 SER HG 1 16 CYS H 0.000 . 6.000 3.496 1.492 5.010 . 0 0 "[ . 1 . 2]" 1
83 1 13 SER HG 1 15 GLN H 0.000 . 6.000 3.065 1.608 5.187 . 0 0 "[ . 1 . 2]" 1
84 1 13 SER HG 1 15 GLN HE21 0.000 . 6.000 4.950 3.247 5.997 . 0 0 "[ . 1 . 2]" 1
85 1 12 ARG H 1 13 SER H 0.000 . 2.700 2.536 2.244 2.753 0.053 6 0 "[ . 1 . 2]" 1
86 1 13 SER H 1 16 CYS H 0.000 . 5.000 4.039 3.713 4.285 . 0 0 "[ . 1 . 2]" 1
87 1 13 SER H 1 17 LYS H 0.000 . 5.000 4.868 4.323 5.063 0.063 10 0 "[ . 1 . 2]" 1
88 1 13 SER HA 1 14 ARG H 0.000 . 2.700 2.215 2.145 2.348 . 0 0 "[ . 1 . 2]" 1
89 1 13 SER HB3 1 14 ARG H 0.000 . 5.000 3.761 2.612 4.066 . 0 0 "[ . 1 . 2]" 1
90 1 14 ARG H 1 14 ARG HB2 0.000 . 2.700 2.504 2.367 2.564 . 0 0 "[ . 1 . 2]" 1
91 1 14 ARG H 1 14 ARG HG2 0.000 . 5.000 4.542 4.431 4.662 . 0 0 "[ . 1 . 2]" 1
92 1 14 ARG H 1 14 ARG HG3 0.000 . 5.000 4.506 4.462 4.579 . 0 0 "[ . 1 . 2]" 1
93 1 14 ARG H 1 15 GLN H 0.000 . 3.500 2.553 2.388 2.744 . 0 0 "[ . 1 . 2]" 1
94 1 14 ARG H 1 17 LYS H 0.000 . 6.000 4.781 4.566 5.004 . 0 0 "[ . 1 . 2]" 1
95 1 14 ARG H 1 16 CYS H 0.000 . 5.000 4.085 3.731 4.378 . 0 0 "[ . 1 . 2]" 1
96 1 13 SER H 1 14 ARG H 0.000 . 5.000 4.566 4.502 4.620 . 0 0 "[ . 1 . 2]" 1
97 1 13 SER HA 1 15 GLN H 0.000 . 5.000 3.993 3.779 4.294 . 0 0 "[ . 1 . 2]" 1
98 1 15 GLN H 1 15 GLN HA 0.000 . 2.900 2.853 2.802 2.895 . 0 0 "[ . 1 . 2]" 1
99 1 14 ARG HA 1 15 GLN H 0.000 . 5.000 3.467 3.405 3.516 . 0 0 "[ . 1 . 2]" 1
100 1 13 SER HB2 1 15 GLN H 0.000 . 5.000 3.760 2.422 4.662 . 0 0 "[ . 1 . 2]" 1
101 1 13 SER HB3 1 15 GLN H 0.000 . 5.000 3.646 2.633 4.539 . 0 0 "[ . 1 . 2]" 1
102 1 15 GLN H 1 15 GLN QG 0.000 . 4.500 4.011 3.981 4.066 . 0 0 "[ . 1 . 2]" 1
103 1 14 ARG HB2 1 15 GLN H 0.000 . 5.000 3.874 3.642 4.018 . 0 0 "[ . 1 . 2]" 1
104 1 14 ARG HB3 1 15 GLN H 0.000 . 5.000 2.688 2.360 2.904 . 0 0 "[ . 1 . 2]" 1
105 1 14 ARG HG2 1 15 GLN H 0.000 . 5.000 4.442 3.840 5.006 0.006 10 0 "[ . 1 . 2]" 1
106 1 14 ARG HG3 1 15 GLN H 0.000 . 5.000 4.449 3.669 4.932 . 0 0 "[ . 1 . 2]" 1
107 1 15 GLN HA 1 15 GLN HE21 0.000 . 6.000 4.638 2.871 4.967 . 0 0 "[ . 1 . 2]" 1
108 1 15 GLN HA 1 15 GLN HE22 0.000 . 6.000 5.583 3.329 5.967 . 0 0 "[ . 1 . 2]" 1
109 1 13 SER QB 1 15 GLN HE21 0.000 . 6.000 4.353 3.539 5.355 . 0 0 "[ . 1 . 2]" 1
110 1 15 GLN H 1 16 CYS H 0.000 . 2.700 2.590 2.426 2.738 0.038 14 0 "[ . 1 . 2]" 1
111 1 15 GLN H 1 17 LYS H 0.000 . 6.000 3.993 3.774 4.230 . 0 0 "[ . 1 . 2]" 1
112 1 13 SER H 1 15 GLN H 0.000 . 6.000 5.214 4.935 5.600 . 0 0 "[ . 1 . 2]" 1
113 1 15 GLN H 1 15 GLN HE22 0.000 . 6.000 5.856 5.378 6.012 0.012 3 0 "[ . 1 . 2]" 1
114 1 16 CYS H 1 16 CYS HA 0.000 . 2.900 2.913 2.901 2.929 0.029 6 0 "[ . 1 . 2]" 1
115 1 13 SER HA 1 16 CYS H 0.000 . 5.000 4.473 4.239 4.863 . 0 0 "[ . 1 . 2]" 1
116 1 13 SER HB2 1 16 CYS H 0.000 . 6.000 3.849 2.454 4.553 . 0 0 "[ . 1 . 2]" 1
117 1 15 GLN HA 1 16 CYS H 0.000 . 5.000 3.495 3.438 3.530 . 0 0 "[ . 1 . 2]" 1
118 1 14 ARG HA 1 16 CYS H 0.000 . 6.000 4.166 3.858 4.470 . 0 0 "[ . 1 . 2]" 1
119 1 13 SER HB3 1 16 CYS H 0.000 . 5.000 3.168 2.356 4.434 . 0 0 "[ . 1 . 2]" 1
120 1 15 GLN HB3 1 16 CYS H 0.000 . 3.500 2.658 2.406 2.881 . 0 0 "[ . 1 . 2]" 1
121 1 15 GLN HB2 1 16 CYS H 0.000 . 6.000 3.877 3.730 3.997 . 0 0 "[ . 1 . 2]" 1
122 1 15 GLN QG 1 16 CYS H 0.000 . 6.000 3.837 3.511 4.423 . 0 0 "[ . 1 . 2]" 1
123 1 15 GLN HG3 1 16 CYS H 0.000 . 5.000 4.759 3.795 5.013 0.013 1 0 "[ . 1 . 2]" 1
124 1 14 ARG QB 1 16 CYS H 0.000 . 7.000 4.705 4.479 4.957 . 0 0 "[ . 1 . 2]" 1
125 1 16 CYS H 1 17 LYS H 0.000 . 2.700 2.493 2.343 2.641 . 0 0 "[ . 1 . 2]" 1
126 1 3 LEU QD 1 16 CYS H 0.000 . 9.500 6.428 5.410 7.040 . 0 0 "[ . 1 . 2]" 1
127 1 16 CYS HA 1 19 HIS QB 0.000 . 6.000 3.746 3.518 4.097 . 0 0 "[ . 1 . 2]" 1
128 1 4 CYS HB2 1 16 CYS HA 0.000 . 6.000 4.039 3.598 4.372 . 0 0 "[ . 1 . 2]" 1
129 1 4 CYS HB3 1 16 CYS HA 0.000 . 6.000 3.457 2.610 3.834 . 0 0 "[ . 1 . 2]" 1
130 1 16 CYS HA 1 17 LYS H 0.000 . 5.000 3.453 3.387 3.550 . 0 0 "[ . 1 . 2]" 1
131 1 17 LYS H 1 17 LYS HA 0.000 . 2.900 2.781 2.737 2.818 . 0 0 "[ . 1 . 2]" 1
132 1 13 SER HA 1 17 LYS H 0.000 . 6.000 5.395 5.168 5.539 . 0 0 "[ . 1 . 2]" 1
133 1 14 ARG HA 1 17 LYS H 0.000 . 5.000 3.265 2.994 3.839 . 0 0 "[ . 1 . 2]" 1
134 1 17 LYS H 1 18 HYP HA 0.000 . 6.000 5.673 5.596 5.731 . 0 0 "[ . 1 . 2]" 1
135 1 16 CYS HB2 1 17 LYS H 0.000 . 5.000 3.044 2.858 3.246 . 0 0 "[ . 1 . 2]" 1
136 1 16 CYS HB3 1 17 LYS H 0.000 . 5.000 3.893 3.753 4.051 . 0 0 "[ . 1 . 2]" 1
137 1 15 GLN HA 1 17 LYS H 0.000 . 5.000 4.323 4.096 4.585 . 0 0 "[ . 1 . 2]" 1
138 1 18 HYP HA 1 18 HYP HB2 0.000 . 3.500 2.264 2.237 2.284 . 0 0 "[ . 1 . 2]" 1
139 1 18 HYP HB2 1 18 HYP HG 0.000 . 3.700 2.257 2.189 2.289 . 0 0 "[ . 1 . 2]" 1
140 1 16 CYS HA 1 19 HIS H 0.000 . 5.000 3.872 3.623 4.248 . 0 0 "[ . 1 . 2]" 1
141 1 17 LYS HA 1 19 HIS H 0.000 . 5.000 3.747 3.442 4.042 . 0 0 "[ . 1 . 2]" 1
142 1 18 HYP HA 1 19 HIS H 0.000 . 3.500 3.297 3.142 3.378 . 0 0 "[ . 1 . 2]" 1
143 1 18 HYP HG 1 19 HIS H 0.000 . 5.000 3.535 3.187 4.319 . 0 0 "[ . 1 . 2]" 1
144 1 17 LYS QB 1 19 HIS H 0.000 . 6.000 4.514 4.363 4.747 . 0 0 "[ . 1 . 2]" 1
145 1 17 LYS H 1 19 HIS H 0.000 . 5.000 4.378 4.217 4.711 . 0 0 "[ . 1 . 2]" 1
146 1 19 HIS H 1 19 HIS HD1 0.000 . 5.500 4.898 4.784 5.049 . 0 0 "[ . 1 . 2]" 1
147 1 16 CYS HA 1 19 HIS HD2 0.000 . 4.000 2.815 2.392 3.451 . 0 0 "[ . 1 . 2]" 1
148 1 18 HYP HA 1 19 HIS HD2 0.000 . 6.500 4.544 4.324 4.761 . 0 0 "[ . 1 . 2]" 1
149 1 17 LYS HA 1 19 HIS HD2 0.000 . 6.500 5.227 4.849 5.694 . 0 0 "[ . 1 . 2]" 1
150 1 4 CYS HB2 1 19 HIS HD2 0.000 . 5.500 5.440 4.903 5.544 0.044 9 0 "[ . 1 . 2]" 1
151 1 4 CYS HB3 1 19 HIS HD2 0.000 . 5.500 5.348 4.834 5.540 0.040 6 0 "[ . 1 . 2]" 1
152 1 18 HYP HB2 1 19 HIS HD2 0.000 . 6.500 3.731 3.537 4.190 . 0 0 "[ . 1 . 2]" 1
153 1 19 HIS HA 1 20 ARG H 0.000 . 5.000 2.217 2.114 2.351 . 0 0 "[ . 1 . 2]" 1
154 1 20 ARG H 1 20 ARG QB 0.000 . 3.700 2.471 2.383 2.512 . 0 0 "[ . 1 . 2]" 1
155 1 19 HIS QB 1 20 ARG H 0.000 . 4.500 2.751 2.423 3.029 . 0 0 "[ . 1 . 2]" 1
156 1 19 HIS H 1 20 ARG H 0.000 . 5.000 4.601 4.533 4.647 . 0 0 "[ . 1 . 2]" 1
157 1 20 ARG HA 1 21 CYS H 0.000 . 5.000 3.377 3.143 3.491 . 0 0 "[ . 1 . 2]" 1
158 1 21 CYS H 1 21 CYS HB3 0.000 . 3.500 3.655 3.539 3.809 0.309 16 0 "[ . 1 . 2]" 1
159 1 20 ARG QB 1 21 CYS H 0.000 . 6.000 3.032 2.774 3.580 . 0 0 "[ . 1 . 2]" 1
160 1 19 HIS QB 1 21 CYS H 0.000 . 6.000 2.423 2.288 2.794 . 0 0 "[ . 1 . 2]" 1
161 1 19 HIS H 1 21 CYS H 0.000 . 5.000 4.968 4.519 5.060 0.060 2 0 "[ . 1 . 2]" 1
162 1 19 HIS HA 1 21 CYS H 0.000 . 5.000 3.838 3.585 4.270 . 0 0 "[ . 1 . 2]" 1
163 1 5 CYS HB2 1 21 CYS HA 0.000 . 6.000 5.506 5.201 6.198 0.198 6 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 10
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 46.616
_Distance_constraint_stats_list.Viol_max 0.098
_Distance_constraint_stats_list.Viol_rms 0.0236
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0117
_Distance_constraint_stats_list.Viol_average_violations_only 0.0457
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 PHE 2.108 0.098 20 0 "[ . 1 . 2]"
1 10 SER 2.108 0.098 20 0 "[ . 1 . 2]"
1 13 SER 0.217 0.052 16 0 "[ . 1 . 2]"
1 16 CYS 0.006 0.006 2 0 "[ . 1 . 2]"
1 17 LYS 0.217 0.052 16 0 "[ . 1 . 2]"
1 19 HIS 0.006 0.006 2 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 16 CYS O 1 19 HIS H 1.880 . 2.300 2.093 1.989 2.280 . 0 0 "[ . 1 . 2]" 2
2 1 16 CYS O 1 19 HIS N 1.880 . 3.200 3.006 2.901 3.206 0.006 2 0 "[ . 1 . 2]" 2
3 1 10 SER O 1 13 SER H 1.880 . 2.300 1.980 1.893 2.074 . 0 0 "[ . 1 . 2]" 2
4 1 10 SER O 1 13 SER N 1.880 . 3.200 2.855 2.685 3.022 . 0 0 "[ . 1 . 2]" 2
5 1 13 SER O 1 17 LYS H 1.880 . 2.300 2.252 2.075 2.352 0.052 16 0 "[ . 1 . 2]" 2
6 1 13 SER O 1 17 LYS N 1.880 . 3.200 3.007 2.764 3.205 0.005 16 0 "[ . 1 . 2]" 2
7 1 3 LEU O 1 7 PHE H 1.880 . 2.300 2.012 1.906 2.260 . 0 0 "[ . 1 . 2]" 2
8 1 3 LEU O 1 7 PHE N 1.880 . 3.200 2.887 2.794 3.156 . 0 0 "[ . 1 . 2]" 2
9 1 7 PHE O 1 10 SER H 1.880 . 2.300 2.348 2.323 2.379 0.079 14 0 "[ . 1 . 2]" 2
10 1 7 PHE O 1 10 SER N 1.880 . 3.200 3.257 3.181 3.298 0.098 20 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Sunday, May 19, 2024 5:02:57 AM GMT (wattos1)