NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
439351 |
2k6o   |
15876 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2k6o
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 228
_Distance_constraint_stats_list.Viol_count 81
_Distance_constraint_stats_list.Viol_total 21.518
_Distance_constraint_stats_list.Viol_max 0.294
_Distance_constraint_stats_list.Viol_rms 0.0248
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0059
_Distance_constraint_stats_list.Viol_average_violations_only 0.0664
_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 LEU 0.086 0.029 4 0 "[ ]"
1 2 LEU 0.734 0.119 3 0 "[ ]"
1 3 GLY 0.475 0.119 3 0 "[ ]"
1 4 ASP 0.347 0.058 1 0 "[ ]"
1 5 PHE 0.878 0.192 3 0 "[ ]"
1 6 PHE 0.703 0.192 3 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
1 8 LYS 0.000 0.000 2 0 "[ ]"
1 9 SER 0.000 0.000 . 0 "[ ]"
1 10 LYS 0.000 0.000 2 0 "[ ]"
1 11 GLU 0.584 0.095 3 0 "[ ]"
1 12 LYS 0.329 0.095 3 0 "[ ]"
1 13 ILE 1.403 0.167 2 0 "[ ]"
1 14 GLY 0.347 0.128 2 0 "[ ]"
1 15 LYS 0.005 0.005 1 0 "[ ]"
1 16 GLU 0.099 0.095 3 0 "[ ]"
1 17 PHE 0.000 0.000 . 0 "[ ]"
1 18 LYS 0.005 0.005 1 0 "[ ]"
1 19 ARG 0.052 0.034 1 0 "[ ]"
1 20 ILE 0.104 0.088 4 0 "[ ]"
1 21 VAL 0.000 0.000 . 0 "[ ]"
1 22 GLN 0.000 0.000 . 0 "[ ]"
1 23 ARG 0.052 0.034 1 0 "[ ]"
1 24 ILE 0.000 0.000 . 0 "[ ]"
1 25 LYS 0.000 0.000 . 0 "[ ]"
1 26 ASP 0.037 0.029 2 0 "[ ]"
1 27 PHE 0.037 0.029 2 0 "[ ]"
1 28 LEU 0.541 0.294 2 0 "[ ]"
1 29 ARG 0.000 0.000 . 0 "[ ]"
1 30 ASN 0.001 0.001 4 0 "[ ]"
1 31 LEU 0.024 0.019 4 0 "[ ]"
1 32 VAL 0.385 0.107 3 0 "[ ]"
1 33 PRO 0.088 0.088 3 0 "[ ]"
1 34 ARG 0.358 0.107 3 0 "[ ]"
1 35 THR 0.657 0.118 3 0 "[ ]"
1 36 GLU 0.220 0.087 2 0 "[ ]"
1 37 SER 0.000 0.000 . 0 "[ ]"
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 LEU HA 1 2 LEU H 2.500 . 2.900 2.922 2.914 2.929 0.029 4 0 "[ ]" 1
2 1 2 LEU H 1 2 LEU QD 3.000 . 5.500 3.411 3.404 3.419 . 0 0 "[ ]" 1
3 1 2 LEU H 1 2 LEU HB3 2.500 . 2.900 2.867 2.861 2.872 . 0 0 "[ ]" 1
4 1 2 LEU H 1 2 LEU HB2 2.500 . 2.900 2.288 2.283 2.294 . 0 0 "[ ]" 1
5 1 2 LEU QD 1 3 GLY H 4.000 . 7.000 3.463 3.458 3.469 . 0 0 "[ ]" 1
6 1 2 LEU HB2 1 3 GLY H 3.000 . 3.800 3.524 3.501 3.541 . 0 0 "[ ]" 1
7 1 2 LEU HB3 1 3 GLY H 3.000 . 3.800 2.570 2.555 2.585 . 0 0 "[ ]" 1
8 1 2 LEU HA 1 3 GLY H 2.500 . 3.400 3.519 3.518 3.519 0.119 3 0 "[ ]" 1
9 1 2 LEU H 1 3 GLY H 2.500 . 2.900 2.512 2.500 2.522 . 0 0 "[ ]" 1
10 1 2 LEU HA 1 4 ASP H 3.000 . 4.000 4.043 4.025 4.058 0.058 1 0 "[ ]" 1
11 1 2 LEU HA 1 5 PHE H 3.000 . 3.800 3.012 3.009 3.018 . 0 0 "[ ]" 1
12 1 3 GLY HA2 1 4 ASP H 3.000 . 3.800 3.510 3.507 3.513 . 0 0 "[ ]" 1
13 1 3 GLY HA3 1 4 ASP H 2.500 . 3.400 2.860 2.854 2.866 . 0 0 "[ ]" 1
14 1 4 ASP H 1 4 ASP HB2 2.500 . 2.900 2.423 2.389 2.448 . 0 0 "[ ]" 1
15 1 4 ASP H 1 4 ASP HB3 2.500 . 2.900 2.659 2.624 2.698 . 0 0 "[ ]" 1
16 1 4 ASP HA 1 5 PHE H 3.000 . 3.800 3.476 3.461 3.490 . 0 0 "[ ]" 1
17 1 4 ASP HB3 1 5 PHE H 3.000 . 3.800 2.837 2.775 2.912 . 0 0 "[ ]" 1
18 1 4 ASP HB2 1 5 PHE H 3.000 . 3.800 3.844 3.834 3.850 0.050 1 0 "[ ]" 1
19 1 4 ASP H 1 5 PHE H 2.500 . 2.900 2.416 2.406 2.426 . 0 0 "[ ]" 1
20 1 4 ASP HA 1 7 ARG H 4.000 . 5.000 3.514 3.466 3.624 . 0 0 "[ ]" 1
21 1 5 PHE H 1 5 PHE QD 3.000 . 4.500 4.161 4.160 4.163 . 0 0 "[ ]" 1
22 1 5 PHE H 1 5 PHE HB3 2.500 . 3.400 2.534 2.518 2.568 . 0 0 "[ ]" 1
23 1 5 PHE H 1 5 PHE HB2 2.500 . 3.400 2.468 2.428 2.486 . 0 0 "[ ]" 1
24 1 5 PHE QD 1 6 PHE H 3.000 . 5.000 3.249 3.115 3.572 . 0 0 "[ ]" 1
25 1 5 PHE H 1 6 PHE QB 3.000 . 5.000 4.231 4.219 4.246 . 0 0 "[ ]" 1
26 1 5 PHE HA 1 6 PHE H 3.000 . 3.800 3.514 3.511 3.517 . 0 0 "[ ]" 1
27 1 5 PHE HB3 1 6 PHE H 3.000 . 3.800 2.215 2.202 2.221 . 0 0 "[ ]" 1
28 1 5 PHE H 1 6 PHE H 2.500 . 2.900 2.589 2.577 2.601 . 0 0 "[ ]" 1
29 1 5 PHE HB2 1 6 PHE H 2.500 . 3.400 3.576 3.548 3.592 0.192 3 0 "[ ]" 1
30 1 5 PHE HB3 1 7 ARG H 4.000 . 5.500 4.801 4.716 4.917 . 0 0 "[ ]" 1
31 1 5 PHE HA 1 8 LYS H 4.000 . 5.000 3.406 3.254 3.543 . 0 0 "[ ]" 1
32 1 6 PHE H 1 6 PHE QD 3.000 . 5.000 2.794 2.453 3.134 . 0 0 "[ ]" 1
33 1 6 PHE H 1 6 PHE QB 2.500 . 4.400 2.155 2.100 2.209 . 0 0 "[ ]" 1
34 1 6 PHE H 1 7 ARG QB 4.000 . 6.000 4.780 4.735 4.824 . 0 0 "[ ]" 1
35 1 6 PHE HA 1 7 ARG H 3.000 . 3.800 3.551 3.531 3.568 . 0 0 "[ ]" 1
36 1 6 PHE H 1 7 ARG H 3.000 . 3.800 2.787 2.744 2.830 . 0 0 "[ ]" 1
37 1 6 PHE H 1 8 LYS H 4.000 . 5.000 4.069 4.011 4.101 . 0 0 "[ ]" 1
38 1 6 PHE HA 1 9 SER H 4.000 . 5.000 3.549 3.475 3.630 . 0 0 "[ ]" 1
39 1 7 ARG H 1 7 ARG QD 3.000 . 4.300 3.775 3.491 3.899 . 0 0 "[ ]" 1
40 1 7 ARG H 1 7 ARG QB 2.500 . 4.400 2.437 2.398 2.506 . 0 0 "[ ]" 1
41 1 7 ARG HA 1 8 LYS H 3.000 . 3.800 3.523 3.510 3.531 . 0 0 "[ ]" 1
42 1 7 ARG H 1 8 LYS H 3.000 . 3.800 2.596 2.484 2.707 . 0 0 "[ ]" 1
43 1 7 ARG HA 1 10 LYS H 3.000 . 3.800 3.627 3.566 3.701 . 0 0 "[ ]" 1
44 1 8 LYS H 1 8 LYS QD 4.000 . 6.000 4.461 4.337 4.738 . 0 0 "[ ]" 1
45 1 8 LYS H 1 8 LYS QG 3.000 . 4.500 3.928 3.891 3.964 . 0 0 "[ ]" 1
46 1 8 LYS H 1 8 LYS QB 2.500 . 4.400 2.234 2.203 2.271 . 0 0 "[ ]" 1
47 1 8 LYS QG 1 9 SER H 4.000 . 6.000 3.806 3.458 4.031 . 0 0 "[ ]" 1
48 1 8 LYS QD 1 9 SER H 4.000 . 6.000 4.729 4.551 5.085 . 0 0 "[ ]" 1
49 1 8 LYS HA 1 9 SER H 3.000 . 3.800 3.555 3.544 3.565 . 0 0 "[ ]" 1
50 1 8 LYS QB 1 9 SER H 3.000 . 5.000 2.446 2.383 2.529 . 0 0 "[ ]" 1
51 1 8 LYS H 1 9 SER H 2.500 . 2.900 2.587 2.511 2.673 . 0 0 "[ ]" 1
52 1 8 LYS HA 1 10 LYS H 4.000 . 5.000 4.295 4.161 4.519 . 0 0 "[ ]" 1
53 1 8 LYS H 1 10 LYS H 3.000 . 4.000 3.930 3.785 4.000 0.000 2 0 "[ ]" 1
54 1 9 SER H 1 9 SER QB 2.500 . 4.400 2.377 2.248 2.654 . 0 0 "[ ]" 1
55 1 9 SER HA 1 10 LYS H 3.000 . 3.800 3.521 3.502 3.540 . 0 0 "[ ]" 1
56 1 9 SER QB 1 10 LYS H 3.000 . 5.000 2.650 2.581 2.716 . 0 0 "[ ]" 1
57 1 9 SER HA 1 12 LYS H 3.000 . 3.800 3.208 3.072 3.316 . 0 0 "[ ]" 1
58 1 10 LYS H 1 10 LYS QG 3.000 . 5.000 3.550 2.537 3.946 . 0 0 "[ ]" 1
59 1 10 LYS H 1 10 LYS QB 2.500 . 4.400 2.196 2.051 2.279 . 0 0 "[ ]" 1
60 1 10 LYS QG 1 11 GLU H 3.000 . 5.000 3.786 2.963 4.398 . 0 0 "[ ]" 1
61 1 10 LYS HA 1 11 GLU H 3.000 . 3.800 3.575 3.553 3.591 . 0 0 "[ ]" 1
62 1 10 LYS H 1 11 GLU H 3.000 . 3.800 2.996 2.840 3.070 . 0 0 "[ ]" 1
63 1 10 LYS QB 1 11 GLU H 3.000 . 5.000 2.379 2.169 2.657 . 0 0 "[ ]" 1
64 1 11 GLU H 1 11 GLU HG2 4.000 . 5.000 2.117 1.806 2.371 . 0 0 "[ ]" 1
65 1 11 GLU H 1 11 GLU HG3 3.000 . 3.800 3.352 2.756 3.740 . 0 0 "[ ]" 1
66 1 11 GLU H 1 11 GLU QB 2.500 . 4.400 2.484 2.373 2.667 . 0 0 "[ ]" 1
67 1 11 GLU QB 1 12 LYS H 2.500 . 4.400 3.148 2.683 3.572 . 0 0 "[ ]" 1
68 1 11 GLU HA 1 12 LYS H 2.500 . 3.400 3.482 3.468 3.495 0.095 3 0 "[ ]" 1
69 1 11 GLU HA 1 13 ILE H 3.000 . 3.800 3.864 3.838 3.884 0.084 1 0 "[ ]" 1
70 1 12 LYS H 1 12 LYS QD 3.000 . 5.000 4.138 3.890 4.376 . 0 0 "[ ]" 1
71 1 12 LYS H 1 12 LYS QG 2.500 . 4.400 2.745 2.228 3.924 . 0 0 "[ ]" 1
72 1 12 LYS H 1 12 LYS QB 2.500 . 4.400 2.355 2.226 2.424 . 0 0 "[ ]" 1
73 1 12 LYS H 1 13 ILE MG 3.000 . 4.800 3.650 3.563 3.786 . 0 0 "[ ]" 1
74 1 12 LYS HA 1 13 ILE H 3.000 . 3.800 3.525 3.519 3.537 . 0 0 "[ ]" 1
75 1 12 LYS H 1 13 ILE H 3.000 . 3.800 2.744 2.741 2.750 . 0 0 "[ ]" 1
76 1 12 LYS HA 1 15 LYS H 4.000 . 5.000 3.779 3.726 3.868 . 0 0 "[ ]" 1
77 1 13 ILE H 1 13 ILE MD 3.000 . 5.300 3.874 3.822 3.924 . 0 0 "[ ]" 1
78 1 13 ILE H 1 13 ILE HG12 3.000 . 3.800 2.935 2.777 3.317 . 0 0 "[ ]" 1
79 1 13 ILE H 1 13 ILE MG 3.000 . 5.000 1.855 1.787 1.959 0.013 3 0 "[ ]" 1
80 1 13 ILE H 1 13 ILE HG13 3.000 . 3.800 3.530 2.476 3.894 0.094 3 0 "[ ]" 1
81 1 13 ILE H 1 13 ILE HB 2.500 . 3.400 3.536 3.518 3.567 0.167 2 0 "[ ]" 1
82 1 13 ILE HG13 1 14 GLY H 4.000 . 5.000 2.306 1.758 2.508 0.042 2 0 "[ ]" 1
83 1 13 ILE H 1 14 GLY H 3.000 . 3.800 2.546 2.470 2.601 . 0 0 "[ ]" 1
84 1 13 ILE HA 1 14 GLY H 3.000 . 3.800 3.544 3.511 3.559 . 0 0 "[ ]" 1
85 1 13 ILE HB 1 14 GLY H 3.000 . 3.800 3.876 3.844 3.928 0.128 2 0 "[ ]" 1
86 1 13 ILE HA 1 16 GLU H 3.000 . 3.800 3.305 3.204 3.452 . 0 0 "[ ]" 1
87 1 13 ILE MG 1 16 GLU H 4.000 . 6.500 5.180 5.131 5.239 . 0 0 "[ ]" 1
88 1 14 GLY HA3 1 15 LYS H 3.000 . 3.800 2.842 2.727 2.919 . 0 0 "[ ]" 1
89 1 14 GLY H 1 15 LYS H 3.000 . 3.800 2.883 2.858 2.935 . 0 0 "[ ]" 1
90 1 15 LYS H 1 15 LYS QD 4.000 . 6.000 3.871 2.395 4.434 . 0 0 "[ ]" 1
91 1 15 LYS H 1 15 LYS QG 3.000 . 5.000 3.554 2.211 4.013 . 0 0 "[ ]" 1
92 1 15 LYS H 1 15 LYS QB 2.500 . 4.400 2.348 2.270 2.574 . 0 0 "[ ]" 1
93 1 15 LYS QD 1 16 GLU H 3.000 . 4.000 3.313 3.046 3.549 . 0 0 "[ ]" 1
94 1 15 LYS HA 1 16 GLU H 3.000 . 3.800 3.575 3.563 3.586 . 0 0 "[ ]" 1
95 1 15 LYS QB 1 16 GLU H 2.500 . 4.400 2.343 2.322 2.360 . 0 0 "[ ]" 1
96 1 15 LYS HA 1 18 LYS H 3.000 . 4.000 3.796 3.574 4.005 0.005 1 0 "[ ]" 1
97 1 16 GLU H 1 16 GLU HG2 3.000 . 3.800 2.748 2.330 3.702 . 0 0 "[ ]" 1
98 1 16 GLU H 1 16 GLU HG3 3.000 . 3.800 3.754 3.525 3.895 0.095 3 0 "[ ]" 1
99 1 16 GLU H 1 16 GLU QB 2.500 . 4.400 2.333 2.274 2.419 . 0 0 "[ ]" 1
100 1 16 GLU H 1 17 PHE QD 4.000 . 7.000 6.095 5.886 6.415 . 0 0 "[ ]" 1
101 1 16 GLU H 1 17 PHE QB 3.000 . 5.500 4.318 4.177 4.489 . 0 0 "[ ]" 1
102 1 16 GLU QB 1 17 PHE H 3.000 . 4.800 2.940 2.374 3.502 . 0 0 "[ ]" 1
103 1 16 GLU H 1 17 PHE H 3.000 . 3.800 2.610 2.434 2.788 . 0 0 "[ ]" 1
104 1 16 GLU H 1 18 LYS H 3.000 . 4.800 4.083 4.023 4.219 . 0 0 "[ ]" 1
105 1 16 GLU HA 1 19 ARG H 4.000 . 5.000 3.324 3.268 3.441 . 0 0 "[ ]" 1
106 1 17 PHE H 1 17 PHE QB 2.500 . 4.400 2.185 2.102 2.258 . 0 0 "[ ]" 1
107 1 17 PHE QD 1 18 LYS H 4.000 . 6.000 4.058 3.409 4.415 . 0 0 "[ ]" 1
108 1 17 PHE H 1 18 LYS H 3.000 . 3.800 2.725 2.524 2.865 . 0 0 "[ ]" 1
109 1 17 PHE HA 1 18 LYS H 3.000 . 3.800 3.534 3.515 3.554 . 0 0 "[ ]" 1
110 1 17 PHE QB 1 18 LYS H 2.500 . 4.400 2.635 2.491 2.774 . 0 0 "[ ]" 1
111 1 17 PHE HA 1 20 ILE H 3.000 . 3.800 3.340 3.253 3.435 . 0 0 "[ ]" 1
112 1 17 PHE HA 1 21 VAL H 4.000 . 5.000 4.219 3.844 4.681 . 0 0 "[ ]" 1
113 1 18 LYS HA 1 19 ARG H 3.000 . 3.800 3.538 3.480 3.569 . 0 0 "[ ]" 1
114 1 18 LYS H 1 19 ARG H 3.000 . 3.800 2.667 2.492 2.784 . 0 0 "[ ]" 1
115 1 18 LYS HA 1 21 VAL H 3.000 . 3.800 3.594 3.529 3.636 . 0 0 "[ ]" 1
116 1 19 ARG H 1 19 ARG QD 4.000 . 6.000 3.813 2.383 4.852 . 0 0 "[ ]" 1
117 1 19 ARG H 1 19 ARG QG 3.000 . 5.000 3.098 2.157 3.955 . 0 0 "[ ]" 1
118 1 19 ARG HA 1 20 ILE H 4.000 . 5.000 3.542 3.509 3.578 . 0 0 "[ ]" 1
119 1 19 ARG H 1 20 ILE H 3.000 . 3.800 2.640 2.603 2.686 . 0 0 "[ ]" 1
120 1 19 ARG HA 1 22 GLN H 4.000 . 5.000 3.454 3.228 3.569 . 0 0 "[ ]" 1
121 1 19 ARG HA 1 23 ARG H 3.000 . 4.000 3.992 3.917 4.034 0.034 1 0 "[ ]" 1
122 1 20 ILE H 1 20 ILE HG12 3.000 . 3.800 3.540 2.673 3.888 0.088 4 0 "[ ]" 1
123 1 20 ILE H 1 20 ILE HG13 3.000 . 3.800 2.879 2.469 3.636 . 0 0 "[ ]" 1
124 1 20 ILE H 1 20 ILE MG 2.500 . 4.900 3.254 1.943 3.702 . 0 0 "[ ]" 1
125 1 20 ILE H 1 20 ILE HB 3.000 . 3.800 2.622 2.273 3.623 . 0 0 "[ ]" 1
126 1 20 ILE HA 1 21 VAL H 3.000 . 3.800 3.545 3.506 3.576 . 0 0 "[ ]" 1
127 1 20 ILE H 1 21 VAL H 3.000 . 3.800 2.724 2.689 2.746 . 0 0 "[ ]" 1
128 1 21 VAL H 1 21 VAL MG2 2.500 . 4.900 2.110 2.096 2.136 . 0 0 "[ ]" 1
129 1 21 VAL H 1 21 VAL MG1 2.500 . 4.900 3.745 3.744 3.746 . 0 0 "[ ]" 1
130 1 21 VAL H 1 21 VAL HB 2.500 . 2.900 2.472 2.459 2.489 . 0 0 "[ ]" 1
131 1 21 VAL H 1 22 GLN H 3.000 . 3.800 2.739 2.634 2.840 . 0 0 "[ ]" 1
132 1 21 VAL HA 1 22 GLN H 4.000 . 5.000 3.547 3.527 3.561 . 0 0 "[ ]" 1
133 1 21 VAL MG1 1 22 GLN H 3.000 . 5.500 3.320 3.197 3.432 . 0 0 "[ ]" 1
134 1 21 VAL MG2 1 22 GLN H 3.000 . 5.500 3.872 3.790 3.941 . 0 0 "[ ]" 1
135 1 21 VAL HB 1 22 GLN H 2.500 . 3.900 2.572 2.424 2.730 . 0 0 "[ ]" 1
136 1 21 VAL HA 1 24 ILE H 4.000 . 5.000 3.693 3.549 3.785 . 0 0 "[ ]" 1
137 1 22 GLN H 1 22 GLN QG 2.500 . 5.400 3.535 2.216 4.061 . 0 0 "[ ]" 1
138 1 22 GLN H 1 22 GLN QB 2.500 . 4.400 2.281 2.193 2.421 . 0 0 "[ ]" 1
139 1 22 GLN HA 1 23 ARG H 4.000 . 5.000 3.551 3.542 3.563 . 0 0 "[ ]" 1
140 1 22 GLN QB 1 23 ARG H 3.000 . 5.000 2.473 2.325 2.547 . 0 0 "[ ]" 1
141 1 22 GLN H 1 23 ARG H 2.500 . 2.900 2.601 2.571 2.659 . 0 0 "[ ]" 1
142 1 22 GLN HA 1 24 ILE H 4.000 . 5.000 4.412 4.230 4.770 . 0 0 "[ ]" 1
143 1 23 ARG H 1 23 ARG QG 3.000 . 5.000 3.445 1.945 3.954 . 0 0 "[ ]" 1
144 1 23 ARG H 1 23 ARG QB 2.500 . 4.400 2.316 2.237 2.511 . 0 0 "[ ]" 1
145 1 23 ARG QG 1 24 ILE H 3.000 . 4.500 3.744 3.599 3.939 . 0 0 "[ ]" 1
146 1 23 ARG H 1 24 ILE H 3.000 . 3.800 2.676 2.605 2.713 . 0 0 "[ ]" 1
147 1 23 ARG HA 1 26 ASP H 3.000 . 3.800 3.468 3.363 3.610 . 0 0 "[ ]" 1
148 1 23 ARG HA 1 27 PHE H 4.000 . 5.000 4.448 4.179 4.662 . 0 0 "[ ]" 1
149 1 24 ILE H 1 24 ILE MD 3.000 . 5.300 3.165 1.918 4.044 . 0 0 "[ ]" 1
150 1 24 ILE H 1 24 ILE QG 2.500 . 4.400 2.782 2.304 3.514 . 0 0 "[ ]" 1
151 1 24 ILE H 1 24 ILE MG 2.500 . 4.400 3.662 3.602 3.728 . 0 0 "[ ]" 1
152 1 24 ILE H 1 24 ILE HB 2.500 . 3.400 2.253 2.151 2.379 . 0 0 "[ ]" 1
153 1 24 ILE MD 1 25 LYS H 3.000 . 5.300 4.306 4.115 4.436 . 0 0 "[ ]" 1
154 1 24 ILE H 1 25 LYS H 3.000 . 3.800 2.816 2.752 2.858 . 0 0 "[ ]" 1
155 1 24 ILE MG 1 25 LYS H 2.500 . 4.900 2.771 2.392 2.957 . 0 0 "[ ]" 1
156 1 24 ILE HB 1 25 LYS H 2.500 . 3.400 2.617 2.413 2.933 . 0 0 "[ ]" 1
157 1 24 ILE HA 1 27 PHE H 3.000 . 3.800 3.088 3.060 3.151 . 0 0 "[ ]" 1
158 1 25 LYS H 1 25 LYS QG 3.000 . 5.000 3.460 1.821 4.029 . 0 0 "[ ]" 1
159 1 25 LYS H 1 25 LYS QD 2.500 . 4.400 3.691 3.318 4.032 . 0 0 "[ ]" 1
160 1 25 LYS H 1 25 LYS QB 2.500 . 4.400 2.281 2.087 2.695 . 0 0 "[ ]" 1
161 1 25 LYS H 1 26 ASP H 3.000 . 3.800 2.787 2.717 2.834 . 0 0 "[ ]" 1
162 1 26 ASP H 1 26 ASP HB2 2.500 . 2.900 2.417 2.383 2.437 . 0 0 "[ ]" 1
163 1 26 ASP H 1 26 ASP HB3 2.500 . 2.900 2.692 2.670 2.729 . 0 0 "[ ]" 1
164 1 26 ASP HB3 1 27 PHE H 3.000 . 3.800 2.757 2.663 2.891 . 0 0 "[ ]" 1
165 1 26 ASP H 1 27 PHE H 3.000 . 3.800 2.463 2.427 2.482 . 0 0 "[ ]" 1
166 1 26 ASP HB2 1 27 PHE H 3.000 . 3.800 3.802 3.773 3.829 0.029 2 0 "[ ]" 1
167 1 26 ASP HA 1 29 ARG H 3.000 . 3.800 3.403 3.365 3.456 . 0 0 "[ ]" 1
168 1 27 PHE H 1 27 PHE QD 3.000 . 5.000 4.112 4.020 4.153 . 0 0 "[ ]" 1
169 1 27 PHE H 1 27 PHE QB 2.500 . 4.400 2.233 2.204 2.252 . 0 0 "[ ]" 1
170 1 27 PHE HA 1 28 LEU H 3.000 . 3.800 3.570 3.545 3.593 . 0 0 "[ ]" 1
171 1 27 PHE QD 1 28 LEU H 3.000 . 5.000 3.611 3.483 3.761 . 0 0 "[ ]" 1
172 1 27 PHE H 1 28 LEU H 3.000 . 3.800 2.878 2.801 2.923 . 0 0 "[ ]" 1
173 1 27 PHE QB 1 28 LEU H 3.000 . 5.000 2.338 2.248 2.514 . 0 0 "[ ]" 1
174 1 27 PHE HA 1 30 ASN H 3.000 . 3.800 3.309 3.115 3.544 . 0 0 "[ ]" 1
175 1 28 LEU H 1 28 LEU HB2 3.000 . 3.800 2.440 2.351 2.671 . 0 0 "[ ]" 1
176 1 28 LEU H 1 28 LEU HB3 3.000 . 3.800 3.579 3.567 3.600 . 0 0 "[ ]" 1
177 1 28 LEU H 1 28 LEU HG 2.500 . 3.400 3.433 3.366 3.562 0.162 2 0 "[ ]" 1
178 1 28 LEU H 1 28 LEU QD 2.500 . 4.900 1.717 1.506 1.829 0.294 2 0 "[ ]" 1
179 1 28 LEU H 1 29 ARG H 3.000 . 3.800 2.793 2.764 2.812 . 0 0 "[ ]" 1
180 1 28 LEU QD 1 29 ARG H 3.000 . 5.500 3.593 3.213 3.799 . 0 0 "[ ]" 1
181 1 28 LEU HA 1 29 ARG H 3.000 . 3.800 3.536 3.506 3.574 . 0 0 "[ ]" 1
182 1 28 LEU HA 1 31 LEU H 3.000 . 3.800 3.440 3.283 3.615 . 0 0 "[ ]" 1
183 1 29 ARG H 1 29 ARG QG 3.000 . 4.500 3.105 2.188 4.047 . 0 0 "[ ]" 1
184 1 29 ARG QG 1 30 ASN H 3.000 . 4.500 4.020 3.997 4.061 . 0 0 "[ ]" 1
185 1 29 ARG H 1 30 ASN H 3.000 . 3.800 2.541 2.445 2.663 . 0 0 "[ ]" 1
186 1 29 ARG HA 1 30 ASN H 3.000 . 3.800 3.503 3.451 3.550 . 0 0 "[ ]" 1
187 1 29 ARG QB 1 30 ASN H 3.000 . 5.000 2.750 2.531 2.979 . 0 0 "[ ]" 1
188 1 30 ASN H 1 30 ASN QB 2.500 . 4.400 2.368 2.316 2.479 . 0 0 "[ ]" 1
189 1 30 ASN QB 1 31 LEU H 4.000 . 6.000 3.309 2.869 3.471 . 0 0 "[ ]" 1
190 1 30 ASN H 1 31 LEU HA 3.000 . 5.000 4.818 4.681 5.001 0.001 4 0 "[ ]" 1
191 1 30 ASN HA 1 31 LEU H 3.000 . 3.800 3.299 3.214 3.482 . 0 0 "[ ]" 1
192 1 30 ASN H 1 31 LEU H 2.500 . 2.900 2.404 2.349 2.464 . 0 0 "[ ]" 1
193 1 30 ASN H 1 32 VAL QG 4.000 . 7.000 4.478 4.285 4.751 . 0 0 "[ ]" 1
194 1 31 LEU H 1 31 LEU QD 3.000 . 5.800 3.277 2.398 3.598 . 0 0 "[ ]" 1
195 1 31 LEU H 1 31 LEU HB2 2.500 . 2.900 2.172 2.075 2.392 . 0 0 "[ ]" 1
196 1 31 LEU H 1 31 LEU HB3 2.500 . 3.400 3.220 2.759 3.419 0.019 4 0 "[ ]" 1
197 1 31 LEU QB 1 32 VAL H 4.000 . 6.000 2.645 2.080 3.243 . 0 0 "[ ]" 1
198 1 31 LEU QD 1 32 VAL H 4.000 . 7.000 3.987 3.728 4.313 . 0 0 "[ ]" 1
199 1 31 LEU H 1 32 VAL QG 3.000 . 5.800 3.350 3.186 3.501 . 0 0 "[ ]" 1
200 1 31 LEU H 1 32 VAL H 2.500 . 2.900 2.610 2.582 2.632 . 0 0 "[ ]" 1
201 1 32 VAL H 1 32 VAL HB 3.000 . 3.800 3.581 3.564 3.604 . 0 0 "[ ]" 1
202 1 32 VAL H 1 32 VAL QG 3.000 . 5.800 1.751 1.728 1.799 0.072 2 0 "[ ]" 1
203 1 32 VAL H 1 33 PRO QD 3.000 . 4.800 4.185 4.009 4.348 . 0 0 "[ ]" 1
204 1 32 VAL QG 1 34 ARG H 3.000 . 5.800 3.497 2.668 4.201 . 0 0 "[ ]" 1
205 1 32 VAL HA 1 34 ARG H 3.000 . 3.800 3.809 3.704 3.907 0.107 3 0 "[ ]" 1
206 1 32 VAL QG 1 35 THR H 3.000 . 5.500 3.552 3.302 3.853 . 0 0 "[ ]" 1
207 1 33 PRO HG3 1 34 ARG H 3.000 . 3.900 3.850 3.748 3.988 0.088 3 0 "[ ]" 1
208 1 33 PRO QB 1 34 ARG H 3.000 . 5.000 3.230 3.198 3.263 . 0 0 "[ ]" 1
209 1 33 PRO HA 1 34 ARG H 2.500 . 3.900 3.515 3.478 3.539 . 0 0 "[ ]" 1
210 1 34 ARG H 1 34 ARG QD 3.000 . 4.800 3.463 2.199 4.192 . 0 0 "[ ]" 1
211 1 34 ARG H 1 34 ARG QG 2.500 . 4.400 2.755 1.825 3.606 . 0 0 "[ ]" 1
212 1 34 ARG H 1 34 ARG QB 2.500 . 3.700 2.694 2.355 3.208 . 0 0 "[ ]" 1
213 1 34 ARG QG 1 35 THR H 3.000 . 4.800 3.480 2.094 4.140 . 0 0 "[ ]" 1
214 1 34 ARG QB 1 35 THR H 2.500 . 3.800 3.283 3.103 3.494 . 0 0 "[ ]" 1
215 1 34 ARG HA 1 35 THR H 2.500 . 3.400 2.797 2.148 3.482 0.082 4 0 "[ ]" 1
216 1 35 THR H 1 35 THR HB 2.500 . 3.400 3.314 2.856 3.488 0.088 1 0 "[ ]" 1
217 1 35 THR H 1 35 THR MG 2.500 . 4.400 2.522 1.682 3.701 0.118 3 0 "[ ]" 1
218 1 35 THR MG 1 36 GLU H 3.000 . 4.500 3.056 1.713 3.749 0.087 2 0 "[ ]" 1
219 1 35 THR HB 1 36 GLU H 2.500 . 2.900 2.221 1.888 2.529 . 0 0 "[ ]" 1
220 1 35 THR H 1 36 GLU H 2.500 . 4.400 4.379 4.257 4.426 0.026 4 0 "[ ]" 1
221 1 35 THR HA 1 36 GLU H 2.500 . 2.900 2.791 2.710 2.930 0.030 2 0 "[ ]" 1
222 1 36 GLU H 1 36 GLU HG3 3.000 . 3.800 2.366 2.186 2.634 . 0 0 "[ ]" 1
223 1 36 GLU H 1 36 GLU HG2 3.000 . 3.800 3.716 3.592 3.833 0.033 1 0 "[ ]" 1
224 1 36 GLU H 1 36 GLU QB 2.500 . 4.400 2.351 2.238 2.411 . 0 0 "[ ]" 1
225 1 36 GLU QB 1 37 SER H 4.000 . 6.000 3.003 2.540 3.529 . 0 0 "[ ]" 1
226 1 36 GLU HG2 1 37 SER H 4.000 . 5.000 4.124 3.886 4.590 . 0 0 "[ ]" 1
227 1 36 GLU HA 1 37 SER H 2.500 . 2.900 2.235 2.165 2.351 . 0 0 "[ ]" 1
228 1 37 SER H 1 37 SER QB 3.000 . 4.800 2.398 2.277 2.494 . 0 0 "[ ]" 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 38
_Distance_constraint_stats_list.Viol_count 30
_Distance_constraint_stats_list.Viol_total 3.816
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0161
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0318
_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 1 LEU 0.023 0.013 1 0 "[ ]"
1 4 ASP 0.000 0.000 . 0 "[ ]"
1 5 PHE 0.023 0.013 1 0 "[ ]"
1 6 PHE 0.000 0.000 . 0 "[ ]"
1 8 LYS 0.069 0.043 1 0 "[ ]"
1 9 SER 0.179 0.056 1 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 GLU 0.192 0.076 2 0 "[ ]"
1 12 LYS 0.176 0.051 1 0 "[ ]"
1 13 ILE 0.179 0.056 1 0 "[ ]"
1 14 GLY 0.017 0.016 4 0 "[ ]"
1 15 LYS 0.393 0.087 3 0 "[ ]"
1 16 GLU 0.107 0.051 1 0 "[ ]"
1 17 PHE 0.031 0.031 3 0 "[ ]"
1 18 LYS 0.044 0.027 3 0 "[ ]"
1 19 ARG 0.201 0.087 3 0 "[ ]"
1 20 ILE 0.000 0.000 . 0 "[ ]"
1 21 VAL 0.031 0.031 3 0 "[ ]"
1 22 GLN 0.027 0.027 3 0 "[ ]"
1 23 ARG 0.000 0.000 . 0 "[ ]"
1 24 ILE 0.093 0.065 2 0 "[ ]"
1 26 ASP 0.000 0.000 . 0 "[ ]"
1 27 PHE 0.016 0.012 4 0 "[ ]"
1 28 LEU 0.093 0.065 2 0 "[ ]"
1 30 ASN 0.000 0.000 . 0 "[ ]"
1 31 LEU 0.016 0.012 4 0 "[ ]"
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 LEU O 1 5 PHE N 3.000 2.200 3.300 3.023 2.984 3.064 . 0 0 "[ ]" 2
2 1 1 LEU O 1 5 PHE H 2.000 . 2.300 2.301 2.281 2.313 0.013 1 0 "[ ]" 2
3 1 4 ASP O 1 8 LYS N 3.000 2.200 3.300 2.951 2.812 3.025 . 0 0 "[ ]" 2
4 1 4 ASP O 1 8 LYS H 2.000 . 2.300 2.114 1.941 2.217 . 0 0 "[ ]" 2
5 1 5 PHE O 1 9 SER N 3.000 2.200 3.300 2.682 2.485 2.905 . 0 0 "[ ]" 2
6 1 5 PHE O 1 9 SER H 2.000 . 2.300 1.723 1.538 1.953 . 0 0 "[ ]" 2
7 1 6 PHE O 1 10 LYS N 3.000 2.200 3.300 2.947 2.757 3.017 . 0 0 "[ ]" 2
8 1 6 PHE O 1 10 LYS H 2.000 . 2.300 2.066 1.925 2.137 . 0 0 "[ ]" 2
9 1 8 LYS O 1 12 LYS N 3.000 2.200 3.300 3.192 3.107 3.238 . 0 0 "[ ]" 2
10 1 8 LYS O 1 12 LYS H 2.000 . 2.300 2.315 2.292 2.343 0.043 1 0 "[ ]" 2
11 1 9 SER O 1 13 ILE N 3.000 2.200 3.300 3.150 3.129 3.179 . 0 0 "[ ]" 2
12 1 9 SER O 1 13 ILE H 2.000 . 2.300 2.345 2.340 2.356 0.056 1 0 "[ ]" 2
13 1 11 GLU O 1 15 LYS N 3.000 2.200 3.300 3.253 3.200 3.310 0.010 2 0 "[ ]" 2
14 1 11 GLU O 1 15 LYS H 2.000 . 2.300 2.345 2.329 2.376 0.076 2 0 "[ ]" 2
15 1 12 LYS O 1 16 GLU N 3.000 2.200 3.300 3.178 2.989 3.318 0.018 1 0 "[ ]" 2
16 1 12 LYS O 1 16 GLU H 2.000 . 2.300 2.228 2.057 2.351 0.051 1 0 "[ ]" 2
17 1 13 ILE O 1 17 PHE N 3.000 2.200 3.300 2.359 2.331 2.391 . 0 0 "[ ]" 2
18 1 13 ILE O 1 17 PHE H 2.000 . 2.300 1.445 1.399 1.531 . 0 0 "[ ]" 2
19 1 14 GLY O 1 18 LYS N 3.000 2.200 3.500 3.282 3.112 3.391 . 0 0 "[ ]" 2
20 1 14 GLY O 1 18 LYS H 2.000 . 2.500 2.450 2.332 2.516 0.016 4 0 "[ ]" 2
21 1 15 LYS O 1 19 ARG N 3.000 2.200 3.500 3.373 3.186 3.512 0.012 1 0 "[ ]" 2
22 1 15 LYS O 1 19 ARG H 2.000 . 2.500 2.481 2.233 2.587 0.087 3 0 "[ ]" 2
23 1 17 PHE O 1 21 VAL N 3.000 2.200 3.500 3.059 2.851 3.413 . 0 0 "[ ]" 2
24 1 17 PHE O 1 21 VAL H 2.000 . 2.500 2.135 1.875 2.531 0.031 3 0 "[ ]" 2
25 1 18 LYS O 1 22 GLN N 3.000 2.200 3.500 3.275 3.011 3.460 . 0 0 "[ ]" 2
26 1 18 LYS O 1 22 GLN H 2.000 . 2.500 2.356 2.105 2.527 0.027 3 0 "[ ]" 2
27 1 19 ARG O 1 23 ARG N 3.000 2.200 3.800 2.789 2.682 2.864 . 0 0 "[ ]" 2
28 1 19 ARG O 1 23 ARG H 2.000 . 2.800 1.847 1.758 1.969 . 0 0 "[ ]" 2
29 1 20 ILE O 1 24 ILE N 3.000 2.200 3.800 2.699 2.620 2.827 . 0 0 "[ ]" 2
30 1 20 ILE O 1 24 ILE H 2.000 . 2.800 1.793 1.709 1.955 . 0 0 "[ ]" 2
31 1 23 ARG O 1 27 PHE N 3.000 2.200 3.300 2.916 2.684 3.135 . 0 0 "[ ]" 2
32 1 23 ARG O 1 27 PHE H 2.000 . 2.300 2.073 1.810 2.256 . 0 0 "[ ]" 2
33 1 24 ILE O 1 28 LEU N 3.000 2.200 3.300 3.192 3.073 3.253 . 0 0 "[ ]" 2
34 1 24 ILE O 1 28 LEU H 2.000 . 2.300 2.271 2.129 2.365 0.065 2 0 "[ ]" 2
35 1 26 ASP O 1 30 ASN N 3.000 2.200 3.300 2.869 2.586 3.113 . 0 0 "[ ]" 2
36 1 26 ASP O 1 30 ASN H 2.000 . 2.300 2.041 1.689 2.220 . 0 0 "[ ]" 2
37 1 27 PHE O 1 31 LEU N 3.000 2.200 3.300 2.658 2.379 3.048 . 0 0 "[ ]" 2
38 1 27 PHE O 1 31 LEU H 2.000 . 2.300 2.139 1.956 2.312 0.012 4 0 "[ ]" 2
stop_
save_
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