NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
537929 |
2lco   |
17619 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lco
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 204
_Distance_constraint_stats_list.Viol_count 501
_Distance_constraint_stats_list.Viol_total 456.916
_Distance_constraint_stats_list.Viol_max 0.456
_Distance_constraint_stats_list.Viol_rms 0.0570
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0224
_Distance_constraint_stats_list.Viol_average_violations_only 0.0912
_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 GLY 2.400 0.242 9 0 "[ . 1]"
1 3 TRP 13.174 0.242 9 0 "[ . 1]"
1 4 TRP 11.434 0.196 8 0 "[ . 1]"
1 5 LEU 1.343 0.081 2 0 "[ . 1]"
1 6 ALA 1.810 0.184 1 0 "[ . 1]"
1 7 LEU 2.192 0.137 2 0 "[ . 1]"
1 8 ALA 0.268 0.043 2 0 "[ . 1]"
1 9 PRO 1.804 0.280 6 0 "[ . 1]"
1 10 ALA 1.983 0.280 6 0 "[ . 1]"
1 11 LEU 10.179 0.456 8 0 "[ . 1]"
1 12 ALA 5.760 0.456 8 0 "[ . 1]"
1 13 LEU 1.774 0.123 4 0 "[ . 1]"
1 14 ALA 1.303 0.090 2 0 "[ . 1]"
1 15 LEU 3.910 0.190 3 0 "[ . 1]"
1 16 ALA 1.096 0.123 4 0 "[ . 1]"
1 17 LEU 1.802 0.114 1 0 "[ . 1]"
1 18 TRP 6.224 0.190 3 0 "[ . 1]"
1 19 TRP 1.381 0.072 4 0 "[ . 1]"
1 20 ALA 2.645 0.145 2 0 "[ . 1]"
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 GLY HA3 1 3 TRP H 2.200 . 2.800 2.070 2.068 2.072 . 0 0 "[ . 1]" 1
2 1 2 GLY HA2 1 3 TRP H 2.200 . 2.800 3.040 3.038 3.042 0.242 9 0 "[ . 1]" 1
3 1 2 GLY QA 1 3 TRP H 2.600 . 3.500 2.038 2.035 2.039 . 0 0 "[ . 1]" 1
4 1 3 TRP H 1 3 TRP HA 2.200 . 2.800 2.848 2.846 2.849 0.049 1 0 "[ . 1]" 1
5 1 3 TRP QB 1 3 TRP HD1 2.200 . 2.800 2.931 2.928 2.934 0.134 1 0 "[ . 1]" 1
6 1 3 TRP H 1 3 TRP QB 2.200 . 2.800 2.914 2.913 2.915 0.115 4 0 "[ . 1]" 1
7 1 3 TRP H 1 3 TRP HD1 2.200 . 2.800 2.152 2.146 2.156 . 0 0 "[ . 1]" 1
8 1 4 TRP H 1 4 TRP HA 2.200 . 2.800 2.877 2.876 2.878 0.078 2 0 "[ . 1]" 1
9 1 4 TRP HA 1 4 TRP HB3 2.200 . 2.800 2.337 2.336 2.339 . 0 0 "[ . 1]" 1
10 1 4 TRP HA 1 4 TRP HB2 2.200 . 2.800 2.995 2.994 2.996 0.196 8 0 "[ . 1]" 1
11 1 4 TRP QB 1 4 TRP HD1 2.200 . 2.800 2.447 2.446 2.447 . 0 0 "[ . 1]" 1
12 1 4 TRP H 1 4 TRP QB 2.200 . 2.800 2.722 2.721 2.724 . 0 0 "[ . 1]" 1
13 1 4 TRP H 1 5 LEU H 2.200 . 2.800 2.549 2.536 2.555 . 0 0 "[ . 1]" 1
14 1 5 LEU H 1 5 LEU HA 2.200 . 2.800 2.769 2.768 2.770 . 0 0 "[ . 1]" 1
15 1 5 LEU H 1 5 LEU HG 2.200 . 2.800 2.180 2.172 2.192 . 0 0 "[ . 1]" 1
16 1 5 LEU H 1 6 ALA H 2.200 . 2.800 2.620 2.609 2.623 . 0 0 "[ . 1]" 1
17 1 6 ALA H 1 6 ALA HA 2.200 . 2.800 2.767 2.763 2.776 . 0 0 "[ . 1]" 1
18 1 7 LEU H 1 7 LEU HA 2.200 . 2.800 2.907 2.892 2.929 0.129 2 0 "[ . 1]" 1
19 1 7 LEU H 1 7 LEU HB3 2.600 . 3.500 3.608 3.595 3.637 0.137 2 0 "[ . 1]" 1
20 1 7 LEU H 1 7 LEU HB2 2.200 . 2.800 2.495 2.453 2.643 . 0 0 "[ . 1]" 1
21 1 7 LEU H 1 7 LEU HG 2.200 . 2.800 2.274 2.102 2.332 . 0 0 "[ . 1]" 1
22 1 7 LEU H 1 8 ALA H 2.200 . 2.800 2.316 2.286 2.358 . 0 0 "[ . 1]" 1
23 1 8 ALA H 1 8 ALA HA 2.200 . 2.800 2.815 2.797 2.843 0.043 2 0 "[ . 1]" 1
24 1 10 ALA H 1 10 ALA HA 2.200 . 2.800 2.821 2.788 2.844 0.044 5 0 "[ . 1]" 1
25 1 10 ALA H 1 11 LEU H 2.200 . 2.800 2.656 2.564 2.867 0.067 6 0 "[ . 1]" 1
26 1 11 LEU H 1 11 LEU HA 2.200 . 2.800 2.890 2.860 2.895 0.095 4 0 "[ . 1]" 1
27 1 11 LEU HA 1 12 ALA H 2.200 . 2.800 3.247 3.211 3.256 0.456 8 0 "[ . 1]" 1
28 1 11 LEU H 1 11 LEU QB 2.200 . 2.800 2.092 2.060 2.309 . 0 0 "[ . 1]" 1
29 1 11 LEU QB 1 11 LEU HG 2.200 . 2.800 2.407 2.383 2.432 . 0 0 "[ . 1]" 1
30 1 12 ALA H 1 12 ALA HA 2.200 . 2.800 2.747 2.742 2.758 . 0 0 "[ . 1]" 1
31 1 13 LEU H 1 13 LEU HA 2.200 . 2.800 2.850 2.843 2.856 0.056 5 0 "[ . 1]" 1
32 1 13 LEU H 1 13 LEU QB 2.200 . 2.800 2.407 2.211 2.657 . 0 0 "[ . 1]" 1
33 1 12 ALA H 1 13 LEU H 2.200 . 2.800 2.805 2.797 2.814 0.014 6 0 "[ . 1]" 1
34 1 13 LEU H 1 14 ALA H 2.200 . 2.800 2.805 2.670 2.829 0.029 4 0 "[ . 1]" 1
35 1 14 ALA H 1 14 ALA HA 2.200 . 2.800 2.806 2.803 2.812 0.012 4 0 "[ . 1]" 1
36 1 14 ALA H 1 15 LEU H 2.200 . 2.800 2.664 2.643 2.674 . 0 0 "[ . 1]" 1
37 1 15 LEU H 1 15 LEU HA 2.200 . 2.800 2.778 2.772 2.784 . 0 0 "[ . 1]" 1
38 1 15 LEU H 1 15 LEU HB3 2.200 . 2.800 2.707 2.687 2.717 . 0 0 "[ . 1]" 1
39 1 15 LEU H 1 15 LEU HB2 2.200 . 2.800 2.340 2.322 2.351 . 0 0 "[ . 1]" 1
40 1 16 ALA H 1 16 ALA HA 2.200 . 2.800 2.807 2.803 2.809 0.009 9 0 "[ . 1]" 1
41 1 17 LEU H 1 17 LEU HA 2.200 . 2.800 2.844 2.840 2.846 0.046 10 0 "[ . 1]" 1
42 1 17 LEU H 1 17 LEU HB3 2.200 . 2.800 2.825 2.803 2.842 0.042 6 0 "[ . 1]" 1
43 1 17 LEU H 1 17 LEU HB2 2.200 . 2.800 2.314 2.292 2.343 . 0 0 "[ . 1]" 1
44 1 18 TRP H 1 18 TRP HA 2.200 . 2.800 2.870 2.868 2.871 0.071 10 0 "[ . 1]" 1
45 1 18 TRP H 1 18 TRP HB3 2.200 . 2.800 2.810 2.778 2.832 0.032 3 0 "[ . 1]" 1
46 1 18 TRP H 1 18 TRP HB2 2.600 . 3.500 3.616 3.608 3.624 0.124 10 0 "[ . 1]" 1
47 1 18 TRP H 1 19 TRP H 2.200 . 2.800 2.633 2.620 2.640 . 0 0 "[ . 1]" 1
48 1 19 TRP H 1 19 TRP HA 2.200 . 2.800 2.777 2.776 2.779 . 0 0 "[ . 1]" 1
49 1 19 TRP H 1 19 TRP HB3 2.600 . 3.500 2.822 2.810 2.831 . 0 0 "[ . 1]" 1
50 1 19 TRP H 1 19 TRP HB2 2.600 . 3.500 2.344 2.338 2.349 . 0 0 "[ . 1]" 1
51 1 19 TRP HB3 1 20 ALA H 2.200 . 2.800 2.248 2.238 2.255 . 0 0 "[ . 1]" 1
52 1 19 TRP HB2 1 20 ALA H 2.600 . 3.500 3.524 3.517 3.532 0.032 5 0 "[ . 1]" 1
53 1 20 ALA H 1 20 ALA HA 2.200 . 2.800 2.926 2.907 2.945 0.145 2 0 "[ . 1]" 1
54 1 19 TRP H 1 20 ALA H 2.200 . 2.800 2.867 2.864 2.872 0.072 4 0 "[ . 1]" 1
55 1 3 TRP HA 1 3 TRP HD1 2.600 . 3.500 3.701 3.699 3.702 0.202 10 0 "[ . 1]" 1
56 1 3 TRP HA 1 4 TRP H 2.600 . 3.500 3.132 3.127 3.135 . 0 0 "[ . 1]" 1
57 1 3 TRP HA 1 3 TRP QB 2.600 . 3.500 2.194 2.193 2.194 . 0 0 "[ . 1]" 1
58 1 3 TRP HD1 1 4 TRP HA 2.600 . 3.500 3.635 3.632 3.639 0.139 10 0 "[ . 1]" 1
59 1 4 TRP HA 1 5 LEU H 2.600 . 3.500 3.525 3.523 3.526 0.026 8 0 "[ . 1]" 1
60 1 3 TRP H 1 4 TRP H 2.600 . 3.500 2.716 2.711 2.722 . 0 0 "[ . 1]" 1
61 1 3 TRP HD1 1 4 TRP HZ3 2.600 . 3.500 3.622 3.620 3.623 0.123 3 0 "[ . 1]" 1
62 1 5 LEU HA 1 6 ALA H 2.600 . 3.500 3.448 3.444 3.450 . 0 0 "[ . 1]" 1
63 1 5 LEU HA 1 8 ALA H 2.600 . 3.500 3.258 3.170 3.322 . 0 0 "[ . 1]" 1
64 1 5 LEU HB3 1 5 LEU HG 2.600 . 3.500 2.797 2.795 2.798 . 0 0 "[ . 1]" 1
65 1 5 LEU HB2 1 5 LEU HG 2.600 . 3.500 3.007 3.006 3.008 . 0 0 "[ . 1]" 1
66 1 5 LEU HA 1 5 LEU HG 2.600 . 3.500 2.650 2.647 2.653 . 0 0 "[ . 1]" 1
67 1 6 ALA HA 1 7 LEU H 2.600 . 3.500 3.390 3.369 3.452 . 0 0 "[ . 1]" 1
68 1 6 ALA H 1 7 LEU H 2.600 . 3.500 2.781 2.751 2.797 . 0 0 "[ . 1]" 1
69 1 8 ALA HA 1 11 LEU H 3.400 . 5.500 3.360 3.216 3.979 . 0 0 "[ . 1]" 1
70 1 8 ALA H 1 9 PRO HA 3.400 . 5.500 5.472 5.301 5.530 0.030 5 0 "[ . 1]" 1
71 1 9 PRO HA 1 9 PRO HB3 2.600 . 3.500 2.335 2.327 2.337 . 0 0 "[ . 1]" 1
72 1 9 PRO HB3 1 10 ALA H 2.600 . 3.500 3.669 3.648 3.780 0.280 6 0 "[ . 1]" 1
73 1 9 PRO HA 1 9 PRO HB2 2.600 . 3.500 3.010 3.008 3.011 . 0 0 "[ . 1]" 1
74 1 9 PRO HB2 1 10 ALA H 2.600 . 3.500 2.238 2.210 2.426 . 0 0 "[ . 1]" 1
75 1 11 LEU HA 1 11 LEU QB 2.600 . 3.500 2.226 2.178 2.234 . 0 0 "[ . 1]" 1
76 1 11 LEU QB 1 12 ALA H 2.600 . 3.500 3.360 3.313 3.656 0.156 6 0 "[ . 1]" 1
77 1 11 LEU HA 1 11 LEU HG 2.600 . 3.500 3.533 3.523 3.588 0.088 6 0 "[ . 1]" 1
78 1 11 LEU H 1 11 LEU HG 2.600 . 3.500 3.758 3.738 3.781 0.281 6 0 "[ . 1]" 1
79 1 11 LEU HG 1 12 ALA H 2.600 . 3.500 3.572 3.535 3.593 0.093 5 0 "[ . 1]" 1
80 1 11 LEU HG 1 15 LEU H 2.600 . 3.500 3.596 3.551 3.638 0.138 8 0 "[ . 1]" 1
81 1 12 ALA HA 1 15 LEU H 2.600 . 3.500 3.536 3.521 3.571 0.071 8 0 "[ . 1]" 1
82 1 13 LEU HA 1 16 ALA H 2.600 . 3.500 3.602 3.579 3.623 0.123 4 0 "[ . 1]" 1
83 1 13 LEU HA 1 13 LEU QB 2.600 . 3.500 2.358 2.278 2.474 . 0 0 "[ . 1]" 1
84 1 13 LEU QB 1 14 ALA H 2.600 . 3.500 2.129 2.040 2.324 . 0 0 "[ . 1]" 1
85 1 14 ALA HA 1 15 LEU H 2.600 . 3.500 3.528 3.521 3.534 0.034 2 0 "[ . 1]" 1
86 1 14 ALA HA 1 17 LEU H 2.600 . 3.500 3.120 3.107 3.162 . 0 0 "[ . 1]" 1
87 1 15 LEU HA 1 18 TRP H 2.600 . 3.500 3.678 3.662 3.690 0.190 3 0 "[ . 1]" 1
88 1 15 LEU H 1 16 ALA H 2.600 . 3.500 2.807 2.784 2.837 . 0 0 "[ . 1]" 1
89 1 16 ALA HA 1 17 LEU H 2.600 . 3.500 3.464 3.461 3.466 . 0 0 "[ . 1]" 1
90 1 16 ALA HA 1 19 TRP H 3.400 . 5.500 4.458 4.428 4.477 . 0 0 "[ . 1]" 1
91 1 16 ALA HA 1 20 ALA H 3.400 . 5.500 3.382 3.353 3.419 . 0 0 "[ . 1]" 1
92 1 16 ALA H 1 17 LEU H 2.600 . 3.500 2.610 2.597 2.628 . 0 0 "[ . 1]" 1
93 1 17 LEU HA 1 18 TRP H 2.600 . 3.500 3.612 3.610 3.614 0.114 1 0 "[ . 1]" 1
94 1 17 LEU HA 1 20 ALA H 3.400 . 5.500 4.509 4.502 4.519 . 0 0 "[ . 1]" 1
95 1 17 LEU H 1 18 TRP H 2.600 . 3.500 2.953 2.938 2.972 . 0 0 "[ . 1]" 1
96 1 18 TRP HA 1 18 TRP HD1 3.400 . 5.500 4.239 4.153 4.342 . 0 0 "[ . 1]" 1
97 1 18 TRP HB3 1 18 TRP HD1 2.600 . 3.500 2.673 2.629 2.711 . 0 0 "[ . 1]" 1
98 1 18 TRP HB2 1 18 TRP HD1 3.400 . 5.500 3.803 3.772 3.828 . 0 0 "[ . 1]" 1
99 1 18 TRP HE3 1 19 TRP H 3.400 . 5.500 3.400 3.234 3.550 . 0 0 "[ . 1]" 1
100 1 19 TRP HA 1 19 TRP HD1 2.600 . 3.500 2.778 2.726 2.834 . 0 0 "[ . 1]" 1
101 1 19 TRP HA 1 19 TRP HB3 2.600 . 3.500 3.024 3.023 3.026 . 0 0 "[ . 1]" 1
102 1 19 TRP HA 1 19 TRP HB2 2.600 . 3.500 2.573 2.566 2.578 . 0 0 "[ . 1]" 1
103 1 3 TRP HA 1 4 TRP HE3 3.400 . 5.500 5.691 5.687 5.693 0.193 4 0 "[ . 1]" 1
104 1 3 TRP HA 1 5 LEU H 3.400 . 5.500 4.494 4.482 4.503 . 0 0 "[ . 1]" 1
105 1 3 TRP HA 1 6 ALA H 3.400 . 5.500 3.289 3.283 3.292 . 0 0 "[ . 1]" 1
106 1 3 TRP QB 1 4 TRP H 3.400 . 5.500 3.936 3.934 3.939 . 0 0 "[ . 1]" 1
107 1 4 TRP HA 1 4 TRP HD1 3.400 . 5.500 4.772 4.771 4.773 . 0 0 "[ . 1]" 1
108 1 4 TRP HA 1 4 TRP HZ3 3.400 . 5.500 4.633 4.629 4.634 . 0 0 "[ . 1]" 1
109 1 4 TRP HA 1 6 ALA H 3.400 . 5.500 3.849 3.841 3.853 . 0 0 "[ . 1]" 1
110 1 4 TRP HA 1 7 LEU H 3.400 . 5.500 4.035 3.786 4.120 . 0 0 "[ . 1]" 1
111 1 4 TRP QB 1 4 TRP HE3 3.400 . 5.500 3.068 3.067 3.070 . 0 0 "[ . 1]" 1
112 1 4 TRP HB3 1 5 LEU H 3.400 . 5.500 3.609 3.603 3.618 . 0 0 "[ . 1]" 1
113 1 4 TRP HB2 1 5 LEU H 3.400 . 5.500 2.211 2.202 2.223 . 0 0 "[ . 1]" 1
114 1 3 TRP HE1 1 4 TRP HD1 3.400 . 5.500 5.637 5.635 5.640 0.140 1 0 "[ . 1]" 1
115 1 3 TRP HE1 1 4 TRP HE3 3.400 . 5.500 4.516 4.505 4.531 . 0 0 "[ . 1]" 1
116 1 4 TRP H 1 4 TRP HE1 3.400 . 5.500 4.478 4.475 4.486 . 0 0 "[ . 1]" 1
117 1 4 TRP H 1 6 ALA H 3.400 . 5.500 3.472 3.461 3.478 . 0 0 "[ . 1]" 1
118 1 5 LEU HA 1 7 LEU H 3.400 . 5.500 3.259 3.186 3.483 . 0 0 "[ . 1]" 1
119 1 5 LEU HB3 1 6 ALA H 3.400 . 5.500 4.082 4.075 4.086 . 0 0 "[ . 1]" 1
120 1 5 LEU HB2 1 6 ALA H 3.400 . 5.500 2.930 2.923 2.937 . 0 0 "[ . 1]" 1
121 1 3 TRP H 1 5 LEU H 3.400 . 5.500 5.058 5.052 5.064 . 0 0 "[ . 1]" 1
122 1 7 LEU HA 1 10 ALA H 3.400 . 5.500 3.803 3.742 3.924 . 0 0 "[ . 1]" 1
123 1 7 LEU HA 1 7 LEU HG 3.400 . 5.500 2.941 2.837 3.299 . 0 0 "[ . 1]" 1
124 1 7 LEU HB2 1 7 LEU HG . . 2.800 2.579 2.442 2.619 . 0 0 "[ . 1]" 1
125 1 7 LEU HG 1 8 ALA H 3.400 . 5.500 4.306 4.270 4.334 . 0 0 "[ . 1]" 1
126 1 10 ALA H 1 12 ALA H 3.400 . 5.500 3.883 3.704 4.362 . 0 0 "[ . 1]" 1
127 1 12 ALA HA 1 16 ALA H 3.400 . 5.500 3.986 3.868 4.244 . 0 0 "[ . 1]" 1
128 1 13 LEU H 1 15 LEU H 3.400 . 5.500 3.664 3.608 3.734 . 0 0 "[ . 1]" 1
129 1 14 ALA HA 1 18 TRP H 3.400 . 5.500 4.195 4.111 4.271 . 0 0 "[ . 1]" 1
130 1 14 ALA H 1 16 ALA H 3.400 . 5.500 4.376 4.346 4.406 . 0 0 "[ . 1]" 1
131 1 15 LEU HA 1 18 TRP HE3 3.400 . 5.500 5.096 5.079 5.117 . 0 0 "[ . 1]" 1
132 1 18 TRP HA 1 18 TRP HE3 3.400 . 5.500 4.462 4.333 4.563 . 0 0 "[ . 1]" 1
133 1 18 TRP HA 1 19 TRP H 3.400 . 5.500 3.548 3.544 3.551 . 0 0 "[ . 1]" 1
134 1 15 LEU HA 1 18 TRP HB3 3.400 . 5.500 5.448 5.378 5.503 0.003 4 0 "[ . 1]" 1
135 1 15 LEU HA 1 18 TRP HB2 3.400 . 5.500 5.528 5.515 5.547 0.047 8 0 "[ . 1]" 1
136 1 18 TRP H 1 18 TRP HE3 3.400 . 5.500 4.920 4.860 4.965 . 0 0 "[ . 1]" 1
137 1 15 LEU MD1 1 18 TRP HE3 3.400 . 6.000 6.025 6.012 6.035 0.035 10 0 "[ . 1]" 1
138 1 15 LEU MD2 1 18 TRP HE3 3.400 . 6.000 5.631 5.514 5.737 . 0 0 "[ . 1]" 1
139 1 18 TRP HZ2 1 19 TRP H 3.400 . 5.500 5.139 5.051 5.214 . 0 0 "[ . 1]" 1
140 1 18 TRP HE3 1 19 TRP HA 3.400 . 5.500 2.750 2.465 2.993 . 0 0 "[ . 1]" 1
141 1 18 TRP HE3 1 19 TRP QB 3.400 . 5.500 3.904 3.747 4.051 . 0 0 "[ . 1]" 1
142 1 19 TRP HB3 1 19 TRP HD1 3.400 . 5.500 3.851 3.842 3.859 . 0 0 "[ . 1]" 1
143 1 19 TRP HB2 1 19 TRP HD1 3.400 . 5.500 2.746 2.721 2.770 . 0 0 "[ . 1]" 1
144 1 19 TRP QB 1 19 TRP HE3 2.600 . 3.500 2.505 2.491 2.521 . 0 0 "[ . 1]" 1
145 1 19 TRP HE3 1 20 ALA HA 2.600 . 3.500 3.507 3.506 3.509 0.009 1 0 "[ . 1]" 1
146 1 16 ALA HA 1 19 TRP HE3 3.400 . 5.500 3.968 3.874 4.036 . 0 0 "[ . 1]" 1
147 1 19 TRP HD1 1 20 ALA H 3.400 . 5.500 5.540 5.528 5.551 0.051 2 0 "[ . 1]" 1
148 1 2 GLY HA3 1 3 TRP HD1 3.400 . 6.000 3.537 3.531 3.543 . 0 0 "[ . 1]" 1
149 1 2 GLY HA2 1 3 TRP HD1 3.400 . 6.000 4.913 4.907 4.919 . 0 0 "[ . 1]" 1
150 1 2 GLY HA3 1 5 LEU H 3.400 . 6.000 5.039 5.033 5.044 . 0 0 "[ . 1]" 1
151 1 2 GLY HA2 1 5 LEU H 3.400 . 6.000 5.116 5.112 5.122 . 0 0 "[ . 1]" 1
152 1 3 TRP HD1 1 4 TRP QB 3.400 . 6.000 4.249 4.246 4.253 . 0 0 "[ . 1]" 1
153 1 4 TRP QB 1 4 TRP HZ3 3.400 . 6.000 5.185 5.184 5.186 . 0 0 "[ . 1]" 1
154 1 3 TRP HE1 1 4 TRP H 3.400 . 6.000 4.867 4.861 4.881 . 0 0 "[ . 1]" 1
155 1 3 TRP HE1 1 4 TRP HZ3 3.400 . 6.000 3.719 3.704 3.737 . 0 0 "[ . 1]" 1
156 1 4 TRP HD1 1 5 LEU HA 3.400 . 6.000 6.077 6.075 6.081 0.081 2 0 "[ . 1]" 1
157 1 4 TRP HD1 1 5 LEU HG 3.400 . 6.000 4.234 4.222 4.253 . 0 0 "[ . 1]" 1
158 1 18 TRP H 1 18 TRP HD1 3.400 . 6.000 2.237 2.071 2.429 . 0 0 "[ . 1]" 1
159 1 19 TRP H 1 19 TRP HD1 3.400 . 6.000 4.506 4.495 4.519 . 0 0 "[ . 1]" 1
160 1 6 ALA HA 1 6 ALA MB 2.200 . 3.300 2.137 2.136 2.138 . 0 0 "[ . 1]" 1
161 1 6 ALA H 1 6 ALA MB 2.200 . 3.300 2.167 2.164 2.169 . 0 0 "[ . 1]" 1
162 1 8 ALA H 1 8 ALA MB 2.200 . 3.300 2.083 2.048 2.204 . 0 0 "[ . 1]" 1
163 1 10 ALA HA 1 10 ALA MB 2.200 . 3.300 2.136 2.133 2.139 . 0 0 "[ . 1]" 1
164 1 10 ALA H 1 10 ALA MB 2.200 . 3.300 2.232 2.214 2.242 . 0 0 "[ . 1]" 1
165 1 10 ALA MB 1 11 LEU H 2.600 . 4.000 2.904 2.777 3.255 . 0 0 "[ . 1]" 1
166 1 12 ALA H 1 12 ALA MB 2.200 . 3.300 2.246 2.226 2.267 . 0 0 "[ . 1]" 1
167 1 14 ALA HA 1 14 ALA MB 2.200 . 3.300 2.136 2.135 2.140 . 0 0 "[ . 1]" 1
168 1 14 ALA H 1 14 ALA MB 2.200 . 3.300 2.218 2.189 2.229 . 0 0 "[ . 1]" 1
169 1 16 ALA H 1 16 ALA MB 2.200 . 3.300 2.230 2.214 2.238 . 0 0 "[ . 1]" 1
170 1 20 ALA HA 1 20 ALA MB 2.200 . 3.300 2.134 2.132 2.136 . 0 0 "[ . 1]" 1
171 1 20 ALA H 1 20 ALA MB 2.200 . 3.300 2.316 2.279 2.338 . 0 0 "[ . 1]" 1
172 1 3 TRP HD1 1 6 ALA MB 3.400 . 6.000 4.865 4.863 4.867 . 0 0 "[ . 1]" 1
173 1 12 ALA MB 1 13 LEU H 2.600 . 4.000 2.923 2.707 2.999 . 0 0 "[ . 1]" 1
174 1 14 ALA MB 1 15 LEU H 2.600 . 4.000 2.662 2.596 2.794 . 0 0 "[ . 1]" 1
175 1 14 ALA MB 1 18 TRP H 2.600 . 4.000 4.078 4.069 4.090 0.090 2 0 "[ . 1]" 1
176 1 16 ALA MB 1 17 LEU H 2.600 . 4.000 2.822 2.816 2.826 . 0 0 "[ . 1]" 1
177 1 5 LEU H 1 5 LEU QD 3.400 . 6.000 1.767 1.766 1.768 0.034 2 0 "[ . 1]" 1
178 1 5 LEU H 1 6 ALA MB 3.400 . 6.000 4.236 4.223 4.242 . 0 0 "[ . 1]" 1
179 1 4 TRP HZ3 1 7 LEU MD1 3.400 . 6.000 4.878 4.509 5.008 . 0 0 "[ . 1]" 1
180 1 4 TRP HZ3 1 7 LEU MD2 3.400 . 6.000 5.999 5.977 6.014 0.014 2 0 "[ . 1]" 1
181 1 7 LEU H 1 7 LEU MD1 3.400 . 6.000 3.392 3.289 3.676 . 0 0 "[ . 1]" 1
182 1 7 LEU H 1 7 LEU MD2 3.400 . 6.000 3.556 2.960 3.717 . 0 0 "[ . 1]" 1
183 1 5 LEU HA 1 8 ALA MB 3.400 . 6.000 3.094 2.517 3.334 . 0 0 "[ . 1]" 1
184 1 11 LEU HA 1 11 LEU MD1 3.400 . 6.000 2.652 2.456 4.090 . 0 0 "[ . 1]" 1
185 1 11 LEU HA 1 11 LEU MD2 3.400 . 6.000 3.991 3.495 4.071 . 0 0 "[ . 1]" 1
186 1 11 LEU H 1 11 LEU MD1 3.400 . 6.000 4.252 3.880 4.315 . 0 0 "[ . 1]" 1
187 1 11 LEU H 1 11 LEU MD2 3.400 . 6.000 3.767 1.875 4.002 . 0 0 "[ . 1]" 1
188 1 13 LEU HA 1 13 LEU QD 3.400 . 6.000 2.239 2.084 2.537 . 0 0 "[ . 1]" 1
189 1 13 LEU H 1 13 LEU QD 3.400 . 6.000 2.886 1.794 3.767 0.006 10 0 "[ . 1]" 1
190 1 13 LEU QD 1 14 ALA H 3.400 . 6.000 3.503 2.974 3.736 . 0 0 "[ . 1]" 1
191 1 15 LEU H 1 15 LEU MD1 3.400 . 6.000 4.190 4.175 4.203 . 0 0 "[ . 1]" 1
192 1 15 LEU H 1 15 LEU MD2 3.400 . 6.000 4.318 4.305 4.323 . 0 0 "[ . 1]" 1
193 1 13 LEU HA 1 16 ALA MB 3.400 . 6.000 3.161 3.031 3.244 . 0 0 "[ . 1]" 1
194 1 16 ALA MB 1 19 TRP H 3.400 . 6.000 5.353 5.331 5.367 . 0 0 "[ . 1]" 1
195 1 17 LEU HA 1 17 LEU QD 3.400 . 6.000 2.310 2.255 2.366 . 0 0 "[ . 1]" 1
196 1 17 LEU H 1 17 LEU QD 3.400 . 6.000 3.709 3.600 3.767 . 0 0 "[ . 1]" 1
197 1 19 TRP H 1 20 ALA MB 3.400 . 6.000 4.666 4.640 4.682 . 0 0 "[ . 1]" 1
198 1 6 ALA MB 1 7 LEU H 2.600 . 4.000 3.076 2.938 3.123 . 0 0 "[ . 1]" 1
199 1 4 TRP HZ3 1 6 ALA MB 3.400 . 6.500 6.681 6.677 6.684 0.184 1 0 "[ . 1]" 1
200 1 3 TRP HD1 1 7 LEU MD1 3.400 . 6.500 5.408 5.258 5.476 . 0 0 "[ . 1]" 1
201 1 3 TRP HD1 1 7 LEU MD2 3.400 . 6.500 6.370 5.925 6.498 . 0 0 "[ . 1]" 1
202 1 17 LEU QD 1 19 TRP H 3.400 . 6.500 5.007 4.703 5.442 . 0 0 "[ . 1]" 1
203 1 8 ALA H 1 10 ALA H 3.400 . 5.500 4.522 4.289 4.652 . 0 0 "[ . 1]" 1
204 1 9 PRO QD 1 10 ALA H 3.400 . 5.500 3.067 2.800 3.138 . 0 0 "[ . 1]" 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 51
_Distance_constraint_stats_list.Viol_count 42
_Distance_constraint_stats_list.Viol_total 31.617
_Distance_constraint_stats_list.Viol_max 0.124
_Distance_constraint_stats_list.Viol_rms 0.0222
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0753
_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 GLY 1.026 0.104 3 0 "[ . 1]"
1 3 TRP 0.000 0.000 . 0 "[ . 1]"
1 4 TRP 1.026 0.104 3 0 "[ . 1]"
1 5 LEU 0.000 0.000 . 0 "[ . 1]"
1 6 ALA 0.000 0.000 . 0 "[ . 1]"
1 7 LEU 0.049 0.029 10 0 "[ . 1]"
1 8 ALA 0.049 0.029 10 0 "[ . 1]"
1 9 PRO 0.523 0.059 1 0 "[ . 1]"
1 12 ALA 0.000 0.000 . 0 "[ . 1]"
1 14 ALA 0.000 0.000 . 0 "[ . 1]"
1 15 LEU 0.000 0.000 . 0 "[ . 1]"
1 16 ALA 0.000 0.000 . 0 "[ . 1]"
1 17 LEU 0.000 0.000 . 0 "[ . 1]"
1 18 TRP 1.563 0.124 2 0 "[ . 1]"
1 19 TRP 1.563 0.124 2 0 "[ . 1]"
1 20 ALA 0.000 0.000 . 0 "[ . 1]"
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 GLY QA 1 5 LEU QB 3.400 . 6.000 5.287 5.281 5.293 . 0 0 "[ . 1]" 2
2 1 5 LEU H 1 5 LEU QB 2.600 . 2.800 2.721 2.717 2.724 . 0 0 "[ . 1]" 2
3 1 5 LEU HA 1 5 LEU QB 2.600 . 3.500 2.283 2.281 2.284 . 0 0 "[ . 1]" 2
4 1 7 LEU HB3 1 7 LEU MD1 2.600 . 4.000 2.514 2.300 2.578 . 0 0 "[ . 1]" 2
5 1 7 LEU HB3 1 7 LEU MD2 2.600 . 4.000 2.251 2.227 2.345 . 0 0 "[ . 1]" 2
6 1 4 TRP HA 1 7 LEU QD 3.400 . 6.000 2.677 2.580 2.962 . 0 0 "[ . 1]" 2
7 1 4 TRP HE3 1 7 LEU QD 3.400 . 6.000 3.331 3.306 3.353 . 0 0 "[ . 1]" 2
8 1 7 LEU HA 1 7 LEU QD 3.400 . 6.500 2.225 2.135 2.250 . 0 0 "[ . 1]" 2
9 1 9 PRO HB2 1 9 PRO QD 2.600 . 3.500 2.884 2.781 2.916 . 0 0 "[ . 1]" 2
10 1 8 ALA H 1 9 PRO QD 2.200 . 2.800 2.215 2.067 2.283 . 0 0 "[ . 1]" 2
11 1 9 PRO HB3 1 9 PRO QD 2.600 . 3.500 3.552 3.530 3.559 0.059 1 0 "[ . 1]" 2
12 1 8 ALA MB 1 9 PRO QD 2.600 . 4.000 2.072 2.023 2.236 . 0 0 "[ . 1]" 2
13 1 9 PRO HB3 1 9 PRO QG 2.200 . 2.800 2.178 2.177 2.180 . 0 0 "[ . 1]" 2
14 1 9 PRO HA 1 9 PRO QG 3.400 . 5.500 2.750 2.704 2.784 . 0 0 "[ . 1]" 2
15 1 15 LEU HA 1 15 LEU QD 3.400 . 6.000 3.011 3.008 3.016 . 0 0 "[ . 1]" 2
16 1 15 LEU HB3 1 15 LEU MD1 3.400 . 6.000 2.688 2.670 2.703 . 0 0 "[ . 1]" 2
17 1 15 LEU HB3 1 15 LEU MD2 3.400 . 6.000 2.217 2.214 2.233 . 0 0 "[ . 1]" 2
18 1 15 LEU HB2 1 15 LEU MD1 3.400 . 6.000 2.236 2.214 2.256 . 0 0 "[ . 1]" 2
19 1 15 LEU HB2 1 15 LEU MD2 3.400 . 6.000 3.164 3.160 3.166 . 0 0 "[ . 1]" 2
20 1 15 LEU QD 1 16 ALA H 3.400 . 6.500 3.252 3.213 3.272 . 0 0 "[ . 1]" 2
21 1 18 TRP HB2 1 19 TRP H 2.600 . 3.500 3.599 3.582 3.624 0.124 2 0 "[ . 1]" 2
22 1 18 TRP HB3 1 19 TRP H 2.600 . 4.000 4.057 4.036 4.075 0.075 4 0 "[ . 1]" 2
23 1 18 TRP HB2 1 18 TRP HE3 2.200 . 2.800 2.589 2.543 2.647 . 0 0 "[ . 1]" 2
24 1 18 TRP HB3 1 18 TRP HE3 3.400 . 5.500 4.124 4.086 4.167 . 0 0 "[ . 1]" 2
25 1 2 GLY HA3 1 4 TRP HD1 3.400 . 5.500 3.915 3.912 3.917 . 0 0 "[ . 1]" 2
26 1 2 GLY QA 1 4 TRP HD1 3.400 . 6.000 3.763 3.761 3.765 . 0 0 "[ . 1]" 2
27 1 2 GLY HA2 1 4 TRP HD1 3.400 . 6.000 4.875 4.869 4.882 . 0 0 "[ . 1]" 2
28 1 2 GLY HA3 1 4 TRP HE1 2.600 . 3.500 3.603 3.601 3.604 0.104 3 0 "[ . 1]" 2
29 1 2 GLY HA2 1 4 TRP HE1 3.400 . 6.000 5.116 5.113 5.123 . 0 0 "[ . 1]" 2
30 1 7 LEU HB2 1 8 ALA H 2.600 . 3.500 3.063 2.913 3.529 0.029 10 0 "[ . 1]" 2
31 1 7 LEU HA 1 7 LEU HB2 2.600 . 3.500 3.017 3.009 3.020 . 0 0 "[ . 1]" 2
32 1 4 TRP HA 1 7 LEU HB2 3.400 . 5.500 4.568 4.254 4.683 . 0 0 "[ . 1]" 2
33 1 12 ALA HA 1 15 LEU HB3 2.600 . 3.500 2.374 2.342 2.632 . 0 0 "[ . 1]" 2
34 1 15 LEU HA 1 15 LEU HB3 2.600 . 3.500 3.027 3.026 3.028 . 0 0 "[ . 1]" 2
35 1 15 LEU HB3 1 16 ALA H 2.600 . 3.500 2.443 2.415 2.465 . 0 0 "[ . 1]" 2
36 1 15 LEU HB2 1 16 ALA H 3.400 . 6.000 3.688 3.661 3.700 . 0 0 "[ . 1]" 2
37 1 17 LEU HB3 1 18 TRP H 2.600 . 3.500 2.075 2.054 2.086 . 0 0 "[ . 1]" 2
38 1 17 LEU HB2 1 18 TRP H 3.400 . 5.500 3.432 3.408 3.458 . 0 0 "[ . 1]" 2
39 1 17 LEU HA 1 17 LEU HB3 2.600 . 3.500 2.998 2.997 3.000 . 0 0 "[ . 1]" 2
40 1 2 GLY QA 1 5 LEU QD 2.600 . 4.000 3.147 3.144 3.151 . 0 0 "[ . 1]" 2
41 1 4 TRP HD1 1 5 LEU QD 3.400 . 6.000 3.276 3.269 3.288 . 0 0 "[ . 1]" 2
42 1 4 TRP HE3 1 5 LEU QD 3.400 . 6.000 5.856 5.854 5.861 . 0 0 "[ . 1]" 2
43 1 4 TRP HE1 1 5 LEU QD 3.400 . 6.000 4.947 4.942 4.959 . 0 0 "[ . 1]" 2
44 1 5 LEU QD 1 6 ALA H 3.400 . 6.500 3.388 3.384 3.391 . 0 0 "[ . 1]" 2
45 1 5 LEU HA 1 5 LEU QD 2.600 . 4.000 3.160 3.158 3.161 . 0 0 "[ . 1]" 2
46 1 16 ALA MB 1 19 TRP QB 3.400 . 6.000 4.456 4.413 4.482 . 0 0 "[ . 1]" 2
47 1 19 TRP QB 1 20 ALA MB 3.400 . 6.000 3.290 3.262 3.332 . 0 0 "[ . 1]" 2
48 1 15 LEU QD 1 19 TRP QB 3.400 . 6.500 2.013 1.997 2.023 . 0 0 "[ . 1]" 2
49 1 14 ALA MB 1 18 TRP HB3 3.400 . 6.500 5.058 5.001 5.118 . 0 0 "[ . 1]" 2
50 1 15 LEU QD 1 18 TRP QB 3.400 . 6.500 5.685 5.670 5.693 . 0 0 "[ . 1]" 2
51 1 3 TRP HB3 1 6 ALA MB 3.400 . 6.000 3.664 3.656 3.669 . 0 0 "[ . 1]" 2
stop_
save_
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