NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450346 |
2rlf   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rlf
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 89
_Distance_constraint_stats_list.Viol_count 251
_Distance_constraint_stats_list.Viol_total 55.176
_Distance_constraint_stats_list.Viol_max 0.053
_Distance_constraint_stats_list.Viol_rms 0.0071
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0028
_Distance_constraint_stats_list.Viol_average_violations_only 0.0147
_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
4 7 ASP 0.007 0.007 1 0 "[ . 1 .]"
4 8 PRO 0.085 0.019 1 0 "[ . 1 .]"
4 9 LEU 0.178 0.016 8 0 "[ . 1 .]"
4 10 VAL 0.089 0.019 3 0 "[ . 1 .]"
4 11 VAL 0.247 0.019 12 0 "[ . 1 .]"
4 12 ALA 0.149 0.020 12 0 "[ . 1 .]"
4 13 ALA 0.000 0.000 . 0 "[ . 1 .]"
4 15 ILE 0.924 0.034 7 0 "[ . 1 .]"
4 16 ILE 0.432 0.029 2 0 "[ . 1 .]"
4 17 GLY 0.157 0.016 9 0 "[ . 1 .]"
4 18 ILE 1.015 0.034 7 0 "[ . 1 .]"
4 19 LEU 0.021 0.010 9 0 "[ . 1 .]"
4 21 LEU 0.282 0.027 5 0 "[ . 1 .]"
4 22 ILE 0.655 0.042 14 0 "[ . 1 .]"
4 23 LEU 0.364 0.034 11 0 "[ . 1 .]"
4 24 TRP 0.044 0.015 9 0 "[ . 1 .]"
4 25 ILE 0.198 0.032 9 0 "[ . 1 .]"
4 26 LEU 0.647 0.053 9 0 "[ . 1 .]"
4 27 ASP 0.045 0.014 11 0 "[ . 1 .]"
4 29 LEU 0.410 0.053 9 0 "[ . 1 .]"
4 34 ILE 0.011 0.010 15 0 "[ . 1 .]"
4 35 TYR 0.011 0.010 15 0 "[ . 1 .]"
4 39 GLU 0.000 0.000 . 0 "[ . 1 .]"
4 42 LEU 0.021 0.021 6 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 4 9 LEU HA 4 9 LEU MD1 2.500 . 3.000 2.120 2.113 2.130 . 0 0 "[ . 1 .]" 1
2 4 9 LEU H 4 9 LEU MD1 3.500 3.000 4.000 3.852 3.747 3.904 . 0 0 "[ . 1 .]" 1
3 4 9 LEU HA 4 9 LEU MD2 3.500 3.000 4.000 3.807 3.795 3.814 . 0 0 "[ . 1 .]" 1
4 4 9 LEU H 4 9 LEU MD2 3.800 3.300 4.300 4.311 4.308 4.316 0.016 8 0 "[ . 1 .]" 1
5 4 10 VAL HA 4 10 VAL MG1 2.600 2.100 3.100 2.344 2.316 2.366 . 0 0 "[ . 1 .]" 1
6 4 10 VAL MG1 4 11 VAL H 3.000 2.500 3.500 3.476 3.369 3.519 0.019 3 0 "[ . 1 .]" 1
7 4 7 ASP QB 4 10 VAL MG2 3.300 2.800 3.800 3.466 3.024 3.807 0.007 1 0 "[ . 1 .]" 1
8 4 9 LEU QB 4 10 VAL MG2 3.500 3.000 4.000 3.033 2.994 3.083 0.006 8 0 "[ . 1 .]" 1
9 4 10 VAL H 4 10 VAL MG2 2.600 2.100 3.100 2.163 2.095 2.242 0.005 2 0 "[ . 1 .]" 1
10 4 10 VAL HA 4 10 VAL MG2 2.600 2.100 3.100 2.329 2.300 2.353 . 0 0 "[ . 1 .]" 1
11 4 11 VAL HA 4 11 VAL MG1 2.600 2.100 3.100 2.342 2.332 2.360 . 0 0 "[ . 1 .]" 1
12 4 11 VAL MG1 4 12 ALA H 3.000 2.500 3.500 3.217 3.185 3.265 . 0 0 "[ . 1 .]" 1
13 4 8 PRO QD 4 11 VAL MG2 4.000 3.500 4.500 4.500 4.445 4.519 0.019 1 0 "[ . 1 .]" 1
14 4 10 VAL HB 4 11 VAL MG2 3.500 3.000 4.000 3.374 3.288 3.456 . 0 0 "[ . 1 .]" 1
15 4 11 VAL H 4 11 VAL MG2 2.600 2.100 3.100 2.100 2.081 2.137 0.019 12 0 "[ . 1 .]" 1
16 4 11 VAL HA 4 11 VAL MG2 2.600 2.100 3.100 2.344 2.267 2.377 . 0 0 "[ . 1 .]" 1
17 4 15 ILE MD 4 16 ILE H 4.000 3.300 4.700 4.606 4.558 4.682 . 0 0 "[ . 1 .]" 1
18 4 15 ILE H 4 15 ILE MD 3.500 2.800 4.200 3.648 3.627 3.674 . 0 0 "[ . 1 .]" 1
19 4 12 ALA HA 4 15 ILE MD 3.800 3.100 5.300 3.090 3.080 3.106 0.020 12 0 "[ . 1 .]" 1
20 4 15 ILE HA 4 15 ILE MD 3.200 2.500 3.900 3.761 3.750 3.769 . 0 0 "[ . 1 .]" 1
21 4 15 ILE HB 4 15 ILE MD 3.000 2.300 3.700 2.313 2.298 2.351 0.002 5 0 "[ . 1 .]" 1
22 4 15 ILE MD 4 15 ILE HG13 2.300 . 3.000 2.121 2.115 2.134 . 0 0 "[ . 1 .]" 1
23 4 15 ILE MG 4 18 ILE H 3.600 2.900 4.300 4.322 4.310 4.334 0.034 7 0 "[ . 1 .]" 1
24 4 15 ILE MG 4 16 ILE H 3.500 2.800 4.200 3.038 2.945 3.112 . 0 0 "[ . 1 .]" 1
25 4 15 ILE H 4 15 ILE MG 3.200 2.500 3.900 3.697 3.685 3.710 . 0 0 "[ . 1 .]" 1
26 4 12 ALA HA 4 15 ILE MG 3.100 2.400 3.800 3.720 3.658 3.796 . 0 0 "[ . 1 .]" 1
27 4 15 ILE HA 4 15 ILE MG 2.700 . 3.400 2.503 2.471 2.543 . 0 0 "[ . 1 .]" 1
28 4 15 ILE HG13 4 15 ILE MG . 2.800 3.200 3.188 3.184 3.192 . 0 0 "[ . 1 .]" 1
29 4 12 ALA MB 4 15 ILE MG 4.500 3.800 5.200 4.487 4.391 4.575 . 0 0 "[ . 1 .]" 1
30 4 12 ALA MB 4 16 ILE MD 3.000 2.500 3.500 2.728 2.537 2.879 . 0 0 "[ . 1 .]" 1
31 4 13 ALA HA 4 16 ILE MD 2.500 . 3.000 2.400 2.286 2.545 . 0 0 "[ . 1 .]" 1
32 4 16 ILE H 4 16 ILE MD 3.500 3.000 4.000 3.315 3.219 3.446 . 0 0 "[ . 1 .]" 1
33 4 16 ILE HA 4 16 ILE MD 3.600 3.100 4.100 3.789 3.781 3.796 . 0 0 "[ . 1 .]" 1
34 4 16 ILE H 4 16 ILE MG 3.700 3.200 4.200 3.742 3.735 3.749 . 0 0 "[ . 1 .]" 1
35 4 16 ILE HA 4 16 ILE MG 3.000 2.500 3.500 2.482 2.471 2.493 0.029 2 0 "[ . 1 .]" 1
36 4 16 ILE MG 4 17 GLY H 3.800 3.300 4.300 3.290 3.284 3.297 0.016 9 0 "[ . 1 .]" 1
37 4 18 ILE H 4 18 ILE MD 3.300 2.600 4.000 3.554 3.508 3.584 . 0 0 "[ . 1 .]" 1
38 4 15 ILE H 4 18 ILE MD 4.400 3.700 5.100 4.446 4.337 4.515 . 0 0 "[ . 1 .]" 1
39 4 18 ILE HA 4 18 ILE MD 3.600 2.900 4.300 3.786 3.771 3.806 . 0 0 "[ . 1 .]" 1
40 4 15 ILE HA 4 18 ILE MD 3.400 2.700 4.100 2.687 2.679 2.698 0.021 2 0 "[ . 1 .]" 1
41 4 18 ILE HB 4 18 ILE MD 3.000 2.300 3.700 2.295 2.283 2.308 0.017 15 0 "[ . 1 .]" 1
42 4 18 ILE MD 4 18 ILE HG13 2.800 2.100 3.500 2.109 2.107 2.113 . 0 0 "[ . 1 .]" 1
43 4 18 ILE MD 4 18 ILE HG12 2.600 . 3.300 2.111 2.109 2.116 . 0 0 "[ . 1 .]" 1
44 4 15 ILE HG12 4 18 ILE MD 3.100 2.400 3.800 3.346 3.284 3.431 . 0 0 "[ . 1 .]" 1
45 4 18 ILE MG 4 22 ILE H 3.300 2.600 4.000 3.706 3.567 3.826 . 0 0 "[ . 1 .]" 1
46 4 18 ILE H 4 18 ILE MG 3.200 2.500 3.900 3.748 3.737 3.754 . 0 0 "[ . 1 .]" 1
47 4 18 ILE MG 4 19 LEU HA 4.000 3.300 4.700 3.381 3.290 3.542 0.010 9 0 "[ . 1 .]" 1
48 4 18 ILE HA 4 18 ILE MG 3.100 2.400 3.800 2.421 2.386 2.441 0.014 6 0 "[ . 1 .]" 1
49 4 15 ILE HA 4 18 ILE MG 3.200 2.500 3.900 3.914 3.869 3.927 0.027 2 0 "[ . 1 .]" 1
50 4 18 ILE HB 4 18 ILE MG 2.400 . 3.100 2.143 2.123 2.149 . 0 0 "[ . 1 .]" 1
51 4 18 ILE MG 4 22 ILE HB 2.900 2.200 3.600 3.596 3.524 3.617 0.017 12 0 "[ . 1 .]" 1
52 4 18 ILE HG13 4 18 ILE MG 2.800 2.100 3.500 3.203 3.192 3.209 . 0 0 "[ . 1 .]" 1
53 4 18 ILE HG12 4 18 ILE MG 2.800 2.100 3.500 2.377 2.339 2.393 . 0 0 "[ . 1 .]" 1
54 4 21 LEU H 4 21 LEU MD1 3.500 3.000 4.000 3.998 3.958 4.012 0.012 3 0 "[ . 1 .]" 1
55 4 21 LEU HA 4 21 LEU MD1 2.400 . 2.800 2.103 2.091 2.114 . 0 0 "[ . 1 .]" 1
56 4 21 LEU MD1 4 24 TRP QB 3.600 3.200 4.000 3.384 3.185 3.618 0.015 9 0 "[ . 1 .]" 1
57 4 21 LEU MD1 4 25 ILE H 3.500 3.000 4.000 4.004 3.943 4.027 0.027 5 0 "[ . 1 .]" 1
58 4 21 LEU H 4 21 LEU MD2 3.800 3.300 4.300 4.271 4.232 4.319 0.019 13 0 "[ . 1 .]" 1
59 4 19 LEU HA 4 22 ILE MD 3.700 3.200 4.200 3.681 3.397 4.003 . 0 0 "[ . 1 .]" 1
60 4 22 ILE H 4 22 ILE MD 3.500 3.000 4.000 3.469 3.338 3.526 . 0 0 "[ . 1 .]" 1
61 4 22 ILE HA 4 22 ILE MD 3.200 2.700 3.700 3.736 3.731 3.742 0.042 14 0 "[ . 1 .]" 1
62 4 22 ILE HA 4 22 ILE MG 2.500 . 3.000 2.585 2.550 2.623 . 0 0 "[ . 1 .]" 1
63 4 22 ILE MG 4 23 LEU H 3.000 2.500 3.500 3.171 2.911 3.344 . 0 0 "[ . 1 .]" 1
64 4 22 ILE MG 4 23 LEU HA 3.000 2.500 3.500 3.166 3.043 3.249 . 0 0 "[ . 1 .]" 1
65 4 23 LEU MD2 4 27 ASP H 3.900 3.400 4.400 3.882 3.386 4.410 0.014 11 0 "[ . 1 .]" 1
66 4 23 LEU HA 4 23 LEU MD2 2.300 . 2.800 2.335 2.209 2.525 . 0 0 "[ . 1 .]" 1
67 4 24 TRP HB3 4 25 ILE MD 4.300 3.800 4.800 4.676 4.391 4.808 0.008 14 0 "[ . 1 .]" 1
68 4 25 ILE HA 4 25 ILE MD 3.500 3.000 4.000 3.824 3.713 3.873 . 0 0 "[ . 1 .]" 1
69 4 25 ILE H 4 25 ILE MD 3.500 3.000 4.000 3.440 3.270 3.679 . 0 0 "[ . 1 .]" 1
70 4 25 ILE MG 4 29 LEU H 4.200 3.900 4.500 4.060 3.914 4.182 . 0 0 "[ . 1 .]" 1
71 4 25 ILE MG 4 29 LEU QB 4.500 4.000 5.000 4.623 4.345 5.032 0.032 9 0 "[ . 1 .]" 1
72 4 26 LEU HA 4 26 LEU MD1 2.200 . 2.700 2.135 2.087 2.260 . 0 0 "[ . 1 .]" 1
73 4 23 LEU HA 4 26 LEU MD2 3.500 3.000 4.000 3.246 3.001 3.913 . 0 0 "[ . 1 .]" 1
74 4 23 LEU H 4 26 LEU MD2 4.800 4.300 5.300 5.320 5.279 5.334 0.034 11 0 "[ . 1 .]" 1
75 4 26 LEU HA 4 29 LEU MD1 3.800 3.100 4.500 3.082 3.047 3.101 0.053 9 0 "[ . 1 .]" 1
76 4 26 LEU HA 4 29 LEU MD2 3.500 2.800 4.200 3.972 3.138 4.225 0.025 4 0 "[ . 1 .]" 1
77 4 29 LEU HA 4 29 LEU MD2 2.500 . 3.200 2.076 2.067 2.099 . 0 0 "[ . 1 .]" 1
78 4 29 LEU H 4 29 LEU MD2 2.700 . 3.400 2.738 2.361 3.424 0.024 6 0 "[ . 1 .]" 1
79 4 34 ILE H 4 34 ILE MD 3.200 2.700 3.700 3.501 3.300 3.699 . 0 0 "[ . 1 .]" 1
80 4 34 ILE HA 4 34 ILE MD 3.600 3.100 4.100 3.778 3.731 3.827 . 0 0 "[ . 1 .]" 1
81 4 34 ILE H 4 34 ILE MG 3.500 3.000 4.000 3.693 3.602 3.758 . 0 0 "[ . 1 .]" 1
82 4 34 ILE HA 4 34 ILE MG 2.700 2.200 3.200 2.484 2.369 2.633 . 0 0 "[ . 1 .]" 1
83 4 34 ILE MG 4 35 TYR H 3.000 3.000 3.500 3.421 3.261 3.510 0.010 15 0 "[ . 1 .]" 1
84 4 34 ILE MG 4 35 TYR HA 3.400 2.900 3.900 3.339 3.172 3.481 . 0 0 "[ . 1 .]" 1
85 4 39 GLU HA 4 42 LEU MD1 3.600 2.350 4.850 4.207 3.420 4.767 . 0 0 "[ . 1 .]" 1
86 4 42 LEU HA 4 42 LEU MD1 3.200 2.450 3.950 3.638 2.429 3.825 0.021 6 0 "[ . 1 .]" 1
87 4 42 LEU H 4 42 LEU MD1 4.000 3.250 4.750 3.788 3.255 4.223 . 0 0 "[ . 1 .]" 1
88 4 42 LEU HA 4 42 LEU MD2 2.400 . 3.150 2.235 2.111 2.379 . 0 0 "[ . 1 .]" 1
89 4 42 LEU H 4 42 LEU MD2 3.800 3.050 4.550 3.980 3.074 4.223 . 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 122
_Distance_constraint_stats_list.Viol_count 203
_Distance_constraint_stats_list.Viol_total 34.306
_Distance_constraint_stats_list.Viol_max 0.116
_Distance_constraint_stats_list.Viol_rms 0.0052
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0113
_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
4 7 ASP 0.030 0.011 5 0 "[ . 1 .]"
4 8 PRO 0.177 0.026 9 0 "[ . 1 .]"
4 9 LEU 0.010 0.005 6 0 "[ . 1 .]"
4 10 VAL 0.303 0.023 13 0 "[ . 1 .]"
4 11 VAL 0.450 0.026 9 0 "[ . 1 .]"
4 12 ALA 0.021 0.007 13 0 "[ . 1 .]"
4 13 ALA 0.061 0.011 15 0 "[ . 1 .]"
4 14 SER 0.084 0.016 13 0 "[ . 1 .]"
4 15 ILE 0.269 0.019 7 0 "[ . 1 .]"
4 16 ILE 0.062 0.011 13 0 "[ . 1 .]"
4 17 GLY 0.000 0.000 . 0 "[ . 1 .]"
4 18 ILE 0.295 0.034 2 0 "[ . 1 .]"
4 19 LEU 0.112 0.018 11 0 "[ . 1 .]"
4 20 HIS 0.024 0.013 11 0 "[ . 1 .]"
4 21 LEU 0.021 0.013 11 0 "[ . 1 .]"
4 22 ILE 0.023 0.018 12 0 "[ . 1 .]"
4 23 LEU 0.025 0.015 6 0 "[ . 1 .]"
4 24 TRP 0.007 0.007 1 0 "[ . 1 .]"
4 25 ILE 0.224 0.038 14 0 "[ . 1 .]"
4 26 LEU 0.015 0.015 6 0 "[ . 1 .]"
4 28 ARG 0.301 0.040 6 0 "[ . 1 .]"
4 29 LEU 0.105 0.040 6 0 "[ . 1 .]"
4 30 PHE 0.041 0.017 15 0 "[ . 1 .]"
4 32 LYS 0.131 0.043 7 0 "[ . 1 .]"
4 33 SER 0.131 0.043 7 0 "[ . 1 .]"
4 34 ILE 0.088 0.022 12 0 "[ . 1 .]"
4 35 TYR 0.215 0.116 9 0 "[ . 1 .]"
4 36 ARG 0.293 0.116 9 0 "[ . 1 .]"
4 37 PHE 0.151 0.034 2 0 "[ . 1 .]"
4 38 PHE 0.007 0.007 9 0 "[ . 1 .]"
4 39 GLU 0.011 0.006 6 0 "[ . 1 .]"
4 40 HIS 0.114 0.024 9 0 "[ . 1 .]"
4 41 GLY 0.000 0.000 . 0 "[ . 1 .]"
4 42 LEU 0.069 0.019 11 0 "[ . 1 .]"
4 43 LYS 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 4 8 PRO QB 4 9 LEU H 3.500 3.200 3.800 3.306 3.195 3.559 0.005 6 0 "[ . 1 .]" 2
2 4 8 PRO HA 4 9 LEU H 3.400 3.100 3.700 3.444 3.391 3.504 . 0 0 "[ . 1 .]" 2
3 4 9 LEU H 4 9 LEU HA 2.900 2.500 3.300 2.783 2.776 2.793 . 0 0 "[ . 1 .]" 2
4 4 9 LEU H 4 9 LEU QB 2.300 . 2.600 2.260 2.230 2.274 . 0 0 "[ . 1 .]" 2
5 4 9 LEU H 4 10 VAL H 2.800 2.600 3.100 2.909 2.881 2.934 . 0 0 "[ . 1 .]" 2
6 4 7 ASP QB 4 10 VAL H 3.500 3.200 3.800 3.729 3.634 3.811 0.011 5 0 "[ . 1 .]" 2
7 4 9 LEU HA 4 10 VAL H 3.600 3.300 3.900 3.565 3.549 3.576 . 0 0 "[ . 1 .]" 2
8 4 10 VAL H 4 10 VAL HA 2.900 2.600 3.200 2.890 2.882 2.896 . 0 0 "[ . 1 .]" 2
9 4 10 VAL H 4 10 VAL HB 2.600 2.300 2.900 2.565 2.507 2.596 . 0 0 "[ . 1 .]" 2
10 4 10 VAL H 4 11 VAL H 2.900 2.600 3.100 2.610 2.590 2.638 0.010 1 0 "[ . 1 .]" 2
11 4 8 PRO HA 4 11 VAL H 3.500 2.700 3.900 2.892 2.847 2.923 . 0 0 "[ . 1 .]" 2
12 4 8 PRO QB 4 11 VAL H 3.700 3.400 4.300 4.311 4.298 4.326 0.026 9 0 "[ . 1 .]" 2
13 4 10 VAL HB 4 11 VAL H 2.800 2.500 3.100 2.488 2.477 2.521 0.023 13 0 "[ . 1 .]" 2
14 4 11 VAL H 4 11 VAL HA 2.800 2.500 3.100 2.800 2.794 2.810 . 0 0 "[ . 1 .]" 2
15 4 11 VAL H 4 11 VAL HB 2.800 2.500 3.100 2.544 2.525 2.557 . 0 0 "[ . 1 .]" 2
16 4 11 VAL H 4 12 ALA H 2.900 2.600 3.200 2.920 2.907 2.952 . 0 0 "[ . 1 .]" 2
17 4 9 LEU HA 4 12 ALA H 3.500 3.200 3.800 3.767 3.726 3.803 0.003 13 0 "[ . 1 .]" 2
18 4 11 VAL HA 4 12 ALA H 3.500 3.200 3.800 3.576 3.573 3.583 . 0 0 "[ . 1 .]" 2
19 4 11 VAL HB 4 12 ALA H 2.700 2.400 3.000 2.445 2.400 2.481 0.000 9 0 "[ . 1 .]" 2
20 4 12 ALA H 4 12 ALA HA 2.900 2.600 3.200 2.868 2.859 2.875 . 0 0 "[ . 1 .]" 2
21 4 12 ALA H 4 13 ALA H 2.900 2.600 3.200 2.616 2.593 2.667 0.007 13 0 "[ . 1 .]" 2
22 4 10 VAL HA 4 13 ALA H 3.500 3.100 3.900 3.111 3.089 3.197 0.011 15 0 "[ . 1 .]" 2
23 4 12 ALA HA 4 13 ALA H 3.500 3.200 3.800 3.528 3.517 3.544 . 0 0 "[ . 1 .]" 2
24 4 13 ALA H 4 13 ALA HA 2.900 2.600 3.200 2.872 2.865 2.878 . 0 0 "[ . 1 .]" 2
25 4 13 ALA H 4 14 SER H 2.900 2.600 3.200 2.832 2.797 2.863 . 0 0 "[ . 1 .]" 2
26 4 11 VAL HA 4 14 SER H 3.500 3.200 3.800 3.776 3.733 3.808 0.008 1 0 "[ . 1 .]" 2
27 4 13 ALA HA 4 14 SER H 3.500 3.200 3.800 3.589 3.585 3.593 . 0 0 "[ . 1 .]" 2
28 4 14 SER H 4 14 SER HA 2.900 2.600 3.200 2.825 2.816 2.833 . 0 0 "[ . 1 .]" 2
29 4 14 SER H 4 15 ILE H 2.900 2.600 3.200 2.772 2.750 2.795 . 0 0 "[ . 1 .]" 2
30 4 11 VAL MG1 4 15 ILE H 3.900 3.600 4.200 4.198 4.183 4.210 0.010 10 0 "[ . 1 .]" 2
31 4 12 ALA HA 4 15 ILE H 3.500 3.200 3.800 3.574 3.552 3.617 . 0 0 "[ . 1 .]" 2
32 4 14 SER QB 4 15 ILE H 3.000 2.700 3.300 2.697 2.684 2.710 0.016 13 0 "[ . 1 .]" 2
33 4 14 SER HA 4 15 ILE H 3.600 3.300 3.900 3.542 3.534 3.549 . 0 0 "[ . 1 .]" 2
34 4 15 ILE H 4 15 ILE HA 2.900 2.600 3.200 2.902 2.895 2.909 . 0 0 "[ . 1 .]" 2
35 4 15 ILE H 4 15 ILE HB 2.600 2.300 2.900 2.296 2.281 2.315 0.019 7 0 "[ . 1 .]" 2
36 4 15 ILE H 4 16 ILE H 2.800 2.600 3.100 2.598 2.589 2.627 0.011 13 0 "[ . 1 .]" 2
37 4 13 ALA HA 4 16 ILE H 3.600 3.300 3.900 3.439 3.399 3.491 . 0 0 "[ . 1 .]" 2
38 4 15 ILE HA 4 16 ILE H 3.500 3.200 3.800 3.567 3.557 3.573 . 0 0 "[ . 1 .]" 2
39 4 16 ILE H 4 16 ILE HA 2.900 2.600 3.200 2.832 2.819 2.844 . 0 0 "[ . 1 .]" 2
40 4 16 ILE H 4 16 ILE HB 2.600 2.300 2.900 2.362 2.344 2.374 . 0 0 "[ . 1 .]" 2
41 4 16 ILE H 4 17 GLY H 2.900 2.600 3.100 2.706 2.665 2.742 . 0 0 "[ . 1 .]" 2
42 4 17 GLY H 4 18 ILE H 2.800 2.500 3.100 2.582 2.560 2.630 . 0 0 "[ . 1 .]" 2
43 4 17 GLY HA2 4 18 ILE H 3.400 2.600 4.200 3.572 3.564 3.579 . 0 0 "[ . 1 .]" 2
44 4 17 GLY HA3 4 18 ILE H 3.400 2.600 4.200 2.797 2.779 2.813 . 0 0 "[ . 1 .]" 2
45 4 18 ILE H 4 18 ILE HA 3.000 2.600 3.400 2.841 2.824 2.856 . 0 0 "[ . 1 .]" 2
46 4 18 ILE H 4 18 ILE HB 2.700 2.300 3.100 2.397 2.374 2.410 . 0 0 "[ . 1 .]" 2
47 4 18 ILE H 4 18 ILE HG12 3.200 2.800 3.600 3.620 3.611 3.634 0.034 2 0 "[ . 1 .]" 2
48 4 16 ILE HA 4 19 LEU H 3.500 3.200 3.800 3.550 3.427 3.658 . 0 0 "[ . 1 .]" 2
49 4 18 ILE HA 4 19 LEU H 3.500 3.200 3.800 3.514 3.467 3.564 . 0 0 "[ . 1 .]" 2
50 4 19 LEU H 4 19 LEU HA 2.900 2.600 3.200 2.891 2.843 2.913 . 0 0 "[ . 1 .]" 2
51 4 19 LEU H 4 19 LEU QB 2.400 2.100 2.700 2.119 2.082 2.247 0.018 11 0 "[ . 1 .]" 2
52 4 19 LEU H 4 20 HIS H 2.900 2.600 3.200 2.882 2.784 2.977 . 0 0 "[ . 1 .]" 2
53 4 17 GLY HA2 4 20 HIS H 3.600 3.300 3.900 3.724 3.562 3.826 . 0 0 "[ . 1 .]" 2
54 4 19 LEU HA 4 20 HIS H 3.500 3.200 3.800 3.582 3.575 3.590 . 0 0 "[ . 1 .]" 2
55 4 20 HIS H 4 20 HIS HA 2.900 2.600 3.200 2.774 2.754 2.791 . 0 0 "[ . 1 .]" 2
56 4 20 HIS H 4 20 HIS QB 2.300 . 2.600 2.203 2.150 2.281 . 0 0 "[ . 1 .]" 2
57 4 20 HIS H 4 21 LEU H 2.900 2.600 3.200 2.919 2.870 3.003 . 0 0 "[ . 1 .]" 2
58 4 16 ILE MG 4 20 HIS H 3.800 3.500 4.100 3.816 3.680 3.962 . 0 0 "[ . 1 .]" 2
59 4 18 ILE HA 4 21 LEU H 3.600 3.300 3.900 3.770 3.582 3.879 . 0 0 "[ . 1 .]" 2
60 4 20 HIS QB 4 21 LEU H 2.400 2.100 2.700 2.596 2.402 2.713 0.013 11 0 "[ . 1 .]" 2
61 4 21 LEU H 4 21 LEU HA 2.900 2.600 3.200 2.864 2.831 2.890 . 0 0 "[ . 1 .]" 2
62 4 21 LEU H 4 22 ILE H 2.900 2.600 3.200 2.984 2.860 3.065 . 0 0 "[ . 1 .]" 2
63 4 19 LEU HA 4 22 ILE H 3.600 3.300 3.900 3.854 3.758 3.918 0.018 12 0 "[ . 1 .]" 2
64 4 21 LEU HA 4 22 ILE H 3.500 3.200 3.800 3.585 3.576 3.593 . 0 0 "[ . 1 .]" 2
65 4 22 ILE H 4 22 ILE HA 2.900 2.600 3.200 2.791 2.780 2.818 . 0 0 "[ . 1 .]" 2
66 4 22 ILE H 4 23 LEU H 2.800 2.600 3.100 2.819 2.753 2.886 . 0 0 "[ . 1 .]" 2
67 4 20 HIS HA 4 23 LEU H 3.500 3.200 3.800 3.707 3.597 3.805 0.005 11 0 "[ . 1 .]" 2
68 4 23 LEU H 4 23 LEU HA 2.800 2.500 3.100 2.873 2.820 2.907 . 0 0 "[ . 1 .]" 2
69 4 23 LEU H 4 23 LEU QB 2.300 . 2.600 2.141 2.055 2.214 . 0 0 "[ . 1 .]" 2
70 4 23 LEU H 4 24 TRP H 2.900 2.600 3.200 2.853 2.732 2.983 . 0 0 "[ . 1 .]" 2
71 4 21 LEU HA 4 24 TRP H 3.500 3.200 3.800 3.669 3.510 3.807 0.007 1 0 "[ . 1 .]" 2
72 4 24 TRP H 4 24 TRP HA 2.900 2.600 3.200 2.787 2.767 2.814 . 0 0 "[ . 1 .]" 2
73 4 24 TRP H 4 24 TRP HB2 2.600 2.300 2.900 2.713 2.463 2.795 . 0 0 "[ . 1 .]" 2
74 4 24 TRP H 4 25 ILE H 2.900 2.600 3.200 2.957 2.865 3.049 . 0 0 "[ . 1 .]" 2
75 4 24 TRP HA 4 25 ILE H 3.500 3.200 3.800 3.578 3.567 3.587 . 0 0 "[ . 1 .]" 2
76 4 25 ILE H 4 25 ILE HA 2.800 2.500 3.100 2.860 2.824 2.901 . 0 0 "[ . 1 .]" 2
77 4 23 LEU HA 4 26 LEU H 3.500 3.200 3.800 3.500 3.185 3.728 0.015 6 0 "[ . 1 .]" 2
78 4 26 LEU H 4 26 LEU HA 2.900 2.600 3.200 2.792 2.758 2.838 . 0 0 "[ . 1 .]" 2
79 4 25 ILE HA 4 28 ARG H 3.500 3.200 3.800 3.186 3.162 3.207 0.038 14 0 "[ . 1 .]" 2
80 4 25 ILE MG 4 28 ARG H 4.000 3.700 4.300 4.180 4.084 4.308 0.008 10 0 "[ . 1 .]" 2
81 4 28 ARG H 4 28 ARG HA 2.900 2.600 3.200 2.914 2.878 2.959 . 0 0 "[ . 1 .]" 2
82 4 28 ARG H 4 29 LEU H 2.700 2.500 3.000 2.543 2.460 2.662 0.040 6 0 "[ . 1 .]" 2
83 4 29 LEU H 4 29 LEU HA 3.000 2.700 3.300 2.870 2.692 2.950 0.008 6 0 "[ . 1 .]" 2
84 4 29 LEU H 4 29 LEU QB 2.400 2.100 2.700 2.609 2.513 2.685 . 0 0 "[ . 1 .]" 2
85 4 29 LEU QD 4 30 PHE H 4.400 3.900 4.900 4.051 3.956 4.182 . 0 0 "[ . 1 .]" 2
86 4 29 LEU QB 4 30 PHE H 3.000 2.700 3.300 2.910 2.690 3.241 0.010 6 0 "[ . 1 .]" 2
87 4 30 PHE H 4 30 PHE HA 2.500 . 3.000 2.909 2.812 2.982 . 0 0 "[ . 1 .]" 2
88 4 30 PHE H 4 30 PHE QB 2.700 2.200 3.200 2.444 2.183 2.969 0.017 15 0 "[ . 1 .]" 2
89 4 32 LYS HA 4 33 SER H 3.500 3.000 4.000 3.281 2.957 3.589 0.043 7 0 "[ . 1 .]" 2
90 4 32 LYS QE 4 33 SER H 4.000 3.250 4.750 3.943 3.265 4.763 0.013 6 0 "[ . 1 .]" 2
91 4 34 ILE H 4 34 ILE HA 2.900 2.600 3.200 2.971 2.940 2.994 . 0 0 "[ . 1 .]" 2
92 4 34 ILE HB 4 35 TYR H 2.800 2.400 3.200 2.999 2.736 3.221 0.021 9 0 "[ . 1 .]" 2
93 4 34 ILE HA 4 35 TYR H 3.600 3.300 3.900 3.492 3.444 3.546 . 0 0 "[ . 1 .]" 2
94 4 35 TYR H 4 35 TYR HA 2.900 2.600 3.200 2.834 2.782 2.882 . 0 0 "[ . 1 .]" 2
95 4 35 TYR H 4 36 ARG H 2.800 2.400 3.200 2.752 2.577 2.918 . 0 0 "[ . 1 .]" 2
96 4 36 ARG H 4 37 PHE H 2.800 2.600 3.200 2.649 2.566 2.863 0.034 2 0 "[ . 1 .]" 2
97 4 35 TYR HA 4 36 ARG H 3.200 2.800 3.600 3.536 3.459 3.601 0.001 2 0 "[ . 1 .]" 2
98 4 36 ARG H 4 36 ARG HA 2.900 2.500 3.300 2.872 2.814 2.913 . 0 0 "[ . 1 .]" 2
99 4 36 ARG H 4 36 ARG QD 3.900 3.500 4.300 4.102 3.518 4.304 0.004 9 0 "[ . 1 .]" 2
100 4 35 TYR QB 4 36 ARG H 3.400 3.000 3.800 3.158 2.884 3.615 0.116 9 0 "[ . 1 .]" 2
101 4 36 ARG H 4 36 ARG QG 2.900 2.300 3.300 2.909 2.376 3.307 0.007 2 0 "[ . 1 .]" 2
102 4 34 ILE HA 4 37 PHE H 3.550 3.250 3.850 3.309 3.228 3.583 0.022 12 0 "[ . 1 .]" 2
103 4 36 ARG HA 4 37 PHE H 3.500 3.200 3.800 3.544 3.429 3.587 . 0 0 "[ . 1 .]" 2
104 4 37 PHE H 4 37 PHE HA 2.800 2.500 3.100 2.883 2.850 2.911 . 0 0 "[ . 1 .]" 2
105 4 35 TYR HA 4 38 PHE H 3.500 3.000 4.000 3.423 3.211 4.007 0.007 9 0 "[ . 1 .]" 2
106 4 37 PHE HA 4 38 PHE H 3.500 3.000 4.000 3.546 3.504 3.599 . 0 0 "[ . 1 .]" 2
107 4 38 PHE H 4 38 PHE HA 2.700 2.200 3.200 2.877 2.841 2.920 . 0 0 "[ . 1 .]" 2
108 4 36 ARG HA 4 39 GLU H 3.550 3.150 3.950 3.724 3.534 3.956 0.006 6 0 "[ . 1 .]" 2
109 4 38 PHE HA 4 39 GLU H 3.550 3.150 3.950 3.566 3.456 3.590 . 0 0 "[ . 1 .]" 2
110 4 38 PHE H 4 39 GLU H 2.800 2.400 3.200 2.765 2.553 2.978 . 0 0 "[ . 1 .]" 2
111 4 39 GLU H 4 39 GLU HA 2.800 2.400 3.200 2.855 2.772 2.947 . 0 0 "[ . 1 .]" 2
112 4 36 ARG HA 4 40 HIS H 4.200 3.400 5.000 4.057 3.652 4.340 . 0 0 "[ . 1 .]" 2
113 4 37 PHE HA 4 40 HIS H 3.500 2.900 4.100 3.538 3.177 3.851 . 0 0 "[ . 1 .]" 2
114 4 39 GLU HA 4 40 HIS H 3.500 2.900 4.100 3.512 3.489 3.557 . 0 0 "[ . 1 .]" 2
115 4 40 HIS H 4 40 HIS HA 2.800 2.300 3.300 2.883 2.853 2.900 . 0 0 "[ . 1 .]" 2
116 4 40 HIS H 4 40 HIS QB 2.800 2.300 3.300 2.310 2.276 2.400 0.024 9 0 "[ . 1 .]" 2
117 4 41 GLY H 4 41 GLY QA 2.500 . 3.000 2.247 2.235 2.264 . 0 0 "[ . 1 .]" 2
118 4 39 GLU HA 4 42 LEU H 4.300 3.700 4.900 3.878 3.721 4.082 . 0 0 "[ . 1 .]" 2
119 4 42 LEU H 4 42 LEU QB 2.600 2.100 3.100 2.195 2.081 2.551 0.019 11 0 "[ . 1 .]" 2
120 4 42 LEU H 4 42 LEU HA 2.800 2.300 3.300 2.857 2.821 2.892 . 0 0 "[ . 1 .]" 2
121 4 42 LEU HA 4 43 LYS H 2.600 2.100 3.100 2.269 2.190 2.769 . 0 0 "[ . 1 .]" 2
122 4 43 LYS H 4 43 LYS HA 2.800 2.300 3.300 2.742 2.347 2.936 . 0 0 "[ . 1 .]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 5
_Distance_constraint_stats_list.Viol_count 16
_Distance_constraint_stats_list.Viol_total 2.237
_Distance_constraint_stats_list.Viol_max 0.063
_Distance_constraint_stats_list.Viol_rms 0.0078
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0093
_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
4 34 ILE 0.149 0.063 2 0 "[ . 1 .]"
4 37 PHE 0.028 0.016 2 0 "[ . 1 .]"
4 38 PHE 0.122 0.063 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 4 34 ILE MG 4 38 PHE HD1 3.300 2.300 4.300 3.013 2.305 4.063 . 0 0 "[ . 1 .]" 3
2 4 34 ILE MG 4 38 PHE HE1 3.700 2.700 4.700 3.095 2.711 4.467 . 0 0 "[ . 1 .]" 3
3 4 34 ILE MG 4 38 PHE HD2 4.000 3.000 5.000 4.808 3.944 5.010 0.010 3 0 "[ . 1 .]" 3
4 4 34 ILE MG 4 38 PHE HE2 4.000 3.000 5.000 4.835 2.984 5.063 0.063 2 0 "[ . 1 .]" 3
5 4 34 ILE MG 4 37 PHE QD 3.500 2.500 4.500 4.128 2.495 4.516 0.016 2 0 "[ . 1 .]" 3
stop_
save_
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