NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368864 |
1b03   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1b03
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 193
_Distance_constraint_stats_list.Viol_count 960
_Distance_constraint_stats_list.Viol_total 2161.698
_Distance_constraint_stats_list.Viol_max 0.297
_Distance_constraint_stats_list.Viol_rms 0.0323
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0091
_Distance_constraint_stats_list.Viol_average_violations_only 0.0643
_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 ARG 0.179 0.072 29 0 "[ . 1 . 2 . 3 .]"
1 2 LYS 7.467 0.221 21 0 "[ . 1 . 2 . 3 .]"
1 3 SER 9.356 0.181 5 0 "[ . 1 . 2 . 3 .]"
1 4 ILE 15.417 0.293 34 0 "[ . 1 . 2 . 3 .]"
1 5 ARG 1.731 0.099 13 0 "[ . 1 . 2 . 3 .]"
1 6 ILE 17.190 0.293 34 0 "[ . 1 . 2 . 3 .]"
1 7 GLN 1.614 0.087 18 0 "[ . 1 . 2 . 3 .]"
1 8 ARG 1.760 0.104 27 0 "[ . 1 . 2 . 3 .]"
1 9 GLY 2.637 0.135 27 0 "[ . 1 . 2 . 3 .]"
1 10 PRO 1.461 0.135 27 0 "[ . 1 . 2 . 3 .]"
1 11 GLY 0.405 0.078 7 0 "[ . 1 . 2 . 3 .]"
1 12 ARG 1.889 0.218 2 0 "[ . 1 . 2 . 3 .]"
1 13 ALA 6.772 0.240 23 0 "[ . 1 . 2 . 3 .]"
1 14 PHE 11.339 0.240 23 0 "[ . 1 . 2 . 3 .]"
1 15 VAL 6.332 0.152 12 0 "[ . 1 . 2 . 3 .]"
1 16 THR 8.439 0.156 21 0 "[ . 1 . 2 . 3 .]"
1 17 ILE 14.686 0.297 14 0 "[ . 1 . 2 . 3 .]"
1 18 GLY 2.638 0.109 30 0 "[ . 1 . 2 . 3 .]"
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 ARG HA 1 1 ARG QG 3.000 . 3.500 2.752 2.281 3.473 . 0 0 "[ . 1 . 2 . 3 .]" 1
2 1 1 ARG HA 1 1 ARG QD 4.000 . 5.000 3.654 2.031 4.542 . 0 0 "[ . 1 . 2 . 3 .]" 1
3 1 1 ARG QB 1 1 ARG QD 4.000 . 5.000 2.280 2.109 2.745 . 0 0 "[ . 1 . 2 . 3 .]" 1
4 1 1 ARG HA 1 16 THR MG 4.000 . 5.000 4.160 3.174 4.930 . 0 0 "[ . 1 . 2 . 3 .]" 1
5 1 1 ARG QD 1 16 THR MG 3.000 . 3.500 2.662 1.961 3.572 0.072 29 0 "[ . 1 . 2 . 3 .]" 1
6 1 1 ARG HB3 1 16 THR MG 4.000 . 5.000 3.499 2.051 5.009 0.009 15 0 "[ . 1 . 2 . 3 .]" 1
7 1 1 ARG HB2 1 16 THR MG 4.000 . 5.000 3.553 2.149 4.744 . 0 0 "[ . 1 . 2 . 3 .]" 1
8 1 2 LYS HA 1 2 LYS QE 4.000 . 5.000 4.434 3.267 5.083 0.083 19 0 "[ . 1 . 2 . 3 .]" 1
9 1 2 LYS HA 1 2 LYS QG 3.000 . 3.300 2.372 2.173 2.499 . 0 0 "[ . 1 . 2 . 3 .]" 1
10 1 2 LYS QE 1 2 LYS QG 3.000 . 3.300 2.386 2.130 2.865 . 0 0 "[ . 1 . 2 . 3 .]" 1
11 1 2 LYS HA 1 17 ILE MD 4.000 . 5.000 4.869 4.249 5.119 0.119 25 0 "[ . 1 . 2 . 3 .]" 1
12 1 2 LYS QE 1 4 ILE MD 4.000 . 5.000 4.553 2.464 5.093 0.093 32 0 "[ . 1 . 2 . 3 .]" 1
13 1 2 LYS QE 1 4 ILE MG 4.000 . 5.000 2.897 1.983 4.714 0.017 15 0 "[ . 1 . 2 . 3 .]" 1
14 1 2 LYS QE 1 17 ILE MD 4.000 . 5.000 3.133 1.945 5.010 0.055 10 0 "[ . 1 . 2 . 3 .]" 1
15 1 2 LYS QB 1 17 ILE MG 4.000 . 5.000 4.006 3.165 4.946 . 0 0 "[ . 1 . 2 . 3 .]" 1
16 1 2 LYS QB 1 17 ILE MD 4.000 . 5.000 2.897 2.151 3.405 . 0 0 "[ . 1 . 2 . 3 .]" 1
17 1 2 LYS QB 1 4 ILE MG 4.000 . 5.000 4.600 3.847 4.956 . 0 0 "[ . 1 . 2 . 3 .]" 1
18 1 2 LYS QG 1 17 ILE MD 4.000 . 5.000 3.610 2.147 4.860 . 0 0 "[ . 1 . 2 . 3 .]" 1
19 1 2 LYS QG 1 4 ILE MG 4.000 . 5.000 4.178 3.261 5.123 0.123 32 0 "[ . 1 . 2 . 3 .]" 1
20 1 3 SER H 1 3 SER QB 3.000 . 4.000 2.842 2.752 3.259 . 0 0 "[ . 1 . 2 . 3 .]" 1
21 1 2 LYS HA 1 3 SER H 2.300 . 2.500 2.317 2.179 2.501 0.001 24 0 "[ . 1 . 2 . 3 .]" 1
22 1 2 LYS QB 1 3 SER H 3.000 . 3.300 3.290 2.689 3.481 0.181 5 0 "[ . 1 . 2 . 3 .]" 1
23 1 2 LYS QG 1 3 SER H 4.000 . 5.000 2.795 1.926 3.884 0.074 19 0 "[ . 1 . 2 . 3 .]" 1
24 1 3 SER HA 1 16 THR HA 2.300 . 2.500 2.018 1.930 2.147 0.070 25 0 "[ . 1 . 2 . 3 .]" 1
25 1 3 SER HA 1 16 THR HB 4.000 . 5.000 5.000 4.904 5.132 0.132 19 0 "[ . 1 . 2 . 3 .]" 1
26 1 3 SER HA 1 16 THR MG 3.000 . 3.500 3.526 3.475 3.582 0.082 1 0 "[ . 1 . 2 . 3 .]" 1
27 1 3 SER HB3 1 16 THR MG 4.000 . 5.000 4.010 3.339 4.540 . 0 0 "[ . 1 . 2 . 3 .]" 1
28 1 3 SER HB2 1 16 THR MG 4.000 . 5.000 4.435 4.009 4.999 . 0 0 "[ . 1 . 2 . 3 .]" 1
29 1 3 SER HA 1 17 ILE QG 4.000 . 5.000 2.841 2.235 4.066 . 0 0 "[ . 1 . 2 . 3 .]" 1
30 1 3 SER HA 1 17 ILE MG 4.000 . 5.000 4.972 4.228 5.177 0.177 8 0 "[ . 1 . 2 . 3 .]" 1
31 1 4 ILE H 1 4 ILE HB 4.000 . 5.000 3.712 3.655 3.763 . 0 0 "[ . 1 . 2 . 3 .]" 1
32 1 4 ILE H 1 4 ILE MD 4.000 . 5.000 3.837 3.730 3.911 . 0 0 "[ . 1 . 2 . 3 .]" 1
33 1 4 ILE H 1 4 ILE MG 3.000 . 4.000 3.409 3.212 3.544 . 0 0 "[ . 1 . 2 . 3 .]" 1
34 1 4 ILE H 1 4 ILE HG13 3.000 . 4.000 2.537 2.238 2.732 . 0 0 "[ . 1 . 2 . 3 .]" 1
35 1 4 ILE H 1 4 ILE HG12 3.000 . 4.000 2.330 2.050 2.574 . 0 0 "[ . 1 . 2 . 3 .]" 1
36 1 4 ILE HA 1 4 ILE MD 4.000 . 5.000 4.173 4.163 4.181 . 0 0 "[ . 1 . 2 . 3 .]" 1
37 1 4 ILE HA 1 4 ILE MG 2.500 . 3.000 2.112 2.003 2.225 . 0 0 "[ . 1 . 2 . 3 .]" 1
38 1 4 ILE HA 1 4 ILE HG13 4.000 . 5.000 3.734 3.669 3.771 . 0 0 "[ . 1 . 2 . 3 .]" 1
39 1 4 ILE HA 1 4 ILE HG12 4.000 . 5.000 3.615 3.576 3.655 . 0 0 "[ . 1 . 2 . 3 .]" 1
40 1 4 ILE HB 1 4 ILE MD 3.000 . 4.000 2.410 2.284 2.489 . 0 0 "[ . 1 . 2 . 3 .]" 1
41 1 3 SER HA 1 4 ILE H 2.300 . 2.500 2.269 2.175 2.378 . 0 0 "[ . 1 . 2 . 3 .]" 1
42 1 3 SER HB3 1 4 ILE H 3.000 . 4.500 2.955 2.609 3.890 . 0 0 "[ . 1 . 2 . 3 .]" 1
43 1 3 SER HB2 1 4 ILE H 3.000 . 4.500 3.813 2.618 4.086 . 0 0 "[ . 1 . 2 . 3 .]" 1
44 1 4 ILE H 1 16 THR HA 4.000 . 5.000 3.510 3.353 3.672 . 0 0 "[ . 1 . 2 . 3 .]" 1
45 1 4 ILE H 1 15 VAL MG1 4.000 . 5.000 4.871 4.528 5.058 0.058 31 0 "[ . 1 . 2 . 3 .]" 1
46 1 4 ILE H 1 15 VAL MG2 4.000 . 5.000 3.842 2.654 4.749 . 0 0 "[ . 1 . 2 . 3 .]" 1
47 1 4 ILE H 1 14 PHE QD 4.000 . 4.500 3.133 2.633 3.429 . 0 0 "[ . 1 . 2 . 3 .]" 1
48 1 4 ILE MD 1 15 VAL MG1 4.000 . 5.000 4.731 3.753 5.062 0.062 35 0 "[ . 1 . 2 . 3 .]" 1
49 1 4 ILE MD 1 15 VAL MG2 4.000 . 5.000 3.576 2.539 4.545 . 0 0 "[ . 1 . 2 . 3 .]" 1
50 1 5 ARG H 1 5 ARG QB 4.000 . 5.000 2.552 2.280 2.999 . 0 0 "[ . 1 . 2 . 3 .]" 1
51 1 5 ARG H 1 5 ARG QG 3.000 . 4.000 2.882 1.901 4.094 0.099 13 0 "[ . 1 . 2 . 3 .]" 1
52 1 4 ILE HA 1 5 ARG H 2.300 . 2.500 2.201 2.142 2.251 . 0 0 "[ . 1 . 2 . 3 .]" 1
53 1 4 ILE HB 1 5 ARG H 2.500 . 2.700 2.710 2.626 2.768 0.068 2 0 "[ . 1 . 2 . 3 .]" 1
54 1 4 ILE MD 1 5 ARG H 4.000 . 5.000 4.679 4.589 4.747 . 0 0 "[ . 1 . 2 . 3 .]" 1
55 1 4 ILE MG 1 5 ARG H 3.000 . 3.500 3.335 3.156 3.473 . 0 0 "[ . 1 . 2 . 3 .]" 1
56 1 4 ILE QG 1 5 ARG H 4.000 . 5.000 4.142 4.004 4.246 . 0 0 "[ . 1 . 2 . 3 .]" 1
57 1 5 ARG H 1 14 PHE QD 4.000 . 5.000 4.191 3.921 4.437 . 0 0 "[ . 1 . 2 . 3 .]" 1
58 1 6 ILE H 1 6 ILE MD 3.000 . 4.000 2.025 1.852 3.265 0.148 17 0 "[ . 1 . 2 . 3 .]" 1
59 1 6 ILE H 1 6 ILE MG 3.000 . 3.500 2.059 1.968 2.202 0.032 20 0 "[ . 1 . 2 . 3 .]" 1
60 1 6 ILE H 1 6 ILE QG 4.000 . 5.000 3.137 2.003 3.364 . 0 0 "[ . 1 . 2 . 3 .]" 1
61 1 6 ILE H 1 6 ILE HB 4.000 . 5.000 3.646 3.602 3.675 . 0 0 "[ . 1 . 2 . 3 .]" 1
62 1 6 ILE HA 1 6 ILE QG 3.000 . 4.000 3.434 3.307 3.477 . 0 0 "[ . 1 . 2 . 3 .]" 1
63 1 6 ILE HA 1 6 ILE MG 3.000 . 3.300 2.456 2.326 2.552 . 0 0 "[ . 1 . 2 . 3 .]" 1
64 1 6 ILE HB 1 6 ILE MD 3.000 . 4.000 3.183 2.619 3.247 . 0 0 "[ . 1 . 2 . 3 .]" 1
65 1 5 ARG H 1 6 ILE H 4.000 . 4.500 4.098 3.863 4.293 . 0 0 "[ . 1 . 2 . 3 .]" 1
66 1 5 ARG HA 1 6 ILE H 2.500 . 2.700 2.219 2.137 2.284 . 0 0 "[ . 1 . 2 . 3 .]" 1
67 1 6 ILE H 1 14 PHE HA 3.000 . 3.500 2.704 1.928 3.409 0.072 2 0 "[ . 1 . 2 . 3 .]" 1
68 1 6 ILE H 1 15 VAL MG2 4.000 . 5.000 3.425 2.882 4.070 . 0 0 "[ . 1 . 2 . 3 .]" 1
69 1 4 ILE QG 1 6 ILE H 4.000 . 5.000 4.088 3.676 4.617 . 0 0 "[ . 1 . 2 . 3 .]" 1
70 1 6 ILE HA 1 15 VAL MG2 4.000 . 5.000 4.842 4.457 5.084 0.084 5 0 "[ . 1 . 2 . 3 .]" 1
71 1 6 ILE HB 1 15 VAL MG2 4.000 . 5.000 4.223 4.031 4.425 . 0 0 "[ . 1 . 2 . 3 .]" 1
72 1 4 ILE MD 1 6 ILE HA 3.000 . 4.000 4.031 3.876 4.115 0.115 19 0 "[ . 1 . 2 . 3 .]" 1
73 1 4 ILE MG 1 6 ILE HA 4.000 . 5.000 5.246 5.188 5.293 0.293 34 0 "[ . 1 . 2 . 3 .]" 1
74 1 4 ILE MD 1 6 ILE MG 4.000 . 5.000 2.446 1.980 2.895 0.020 19 0 "[ . 1 . 2 . 3 .]" 1
75 1 7 GLN H 1 7 GLN QB 3.000 . 4.000 2.535 2.273 2.841 . 0 0 "[ . 1 . 2 . 3 .]" 1
76 1 7 GLN H 1 7 GLN QG 4.000 . 5.000 2.883 1.964 4.103 0.036 26 0 "[ . 1 . 2 . 3 .]" 1
77 1 7 GLN HA 1 7 GLN QG 4.000 . 5.000 2.818 2.336 3.507 . 0 0 "[ . 1 . 2 . 3 .]" 1
78 1 7 GLN QB 1 7 GLN QE 4.000 . 5.000 3.002 1.941 3.707 0.059 3 0 "[ . 1 . 2 . 3 .]" 1
79 1 6 ILE HA 1 7 GLN H 2.300 . 2.500 2.278 2.215 2.384 . 0 0 "[ . 1 . 2 . 3 .]" 1
80 1 6 ILE HB 1 7 GLN H 3.000 . 3.300 2.767 2.507 2.973 . 0 0 "[ . 1 . 2 . 3 .]" 1
81 1 6 ILE MD 1 7 GLN H 4.000 . 5.000 4.506 4.279 4.895 . 0 0 "[ . 1 . 2 . 3 .]" 1
82 1 6 ILE MG 1 7 GLN H 4.000 . 5.000 3.966 3.802 4.092 . 0 0 "[ . 1 . 2 . 3 .]" 1
83 1 6 ILE QG 1 7 GLN H 3.000 . 3.500 3.495 3.338 3.571 0.071 2 0 "[ . 1 . 2 . 3 .]" 1
84 1 8 ARG H 1 8 ARG QB 3.000 . 3.500 2.607 2.252 2.988 . 0 0 "[ . 1 . 2 . 3 .]" 1
85 1 8 ARG H 1 8 ARG QD 4.000 . 5.000 3.928 2.087 4.994 . 0 0 "[ . 1 . 2 . 3 .]" 1
86 1 8 ARG HA 1 8 ARG QG 3.000 . 3.300 2.838 2.251 3.349 0.049 2 0 "[ . 1 . 2 . 3 .]" 1
87 1 8 ARG HA 1 8 ARG QD 4.000 . 5.000 4.189 2.931 4.565 . 0 0 "[ . 1 . 2 . 3 .]" 1
88 1 8 ARG QB 1 8 ARG QD 3.000 . 3.300 2.217 1.950 2.368 0.050 27 0 "[ . 1 . 2 . 3 .]" 1
89 1 7 GLN HA 1 8 ARG H 3.000 . 3.300 3.140 3.104 3.178 . 0 0 "[ . 1 . 2 . 3 .]" 1
90 1 7 GLN H 1 8 ARG H 3.000 . 3.500 2.518 2.334 2.654 . 0 0 "[ . 1 . 2 . 3 .]" 1
91 1 7 GLN QB 1 8 ARG H 4.000 . 5.000 3.701 3.502 3.971 . 0 0 "[ . 1 . 2 . 3 .]" 1
92 1 6 ILE MD 1 8 ARG H 4.000 . 5.000 3.746 3.482 4.060 . 0 0 "[ . 1 . 2 . 3 .]" 1
93 1 6 ILE MG 1 8 ARG H 4.000 . 5.000 4.163 4.016 4.273 . 0 0 "[ . 1 . 2 . 3 .]" 1
94 1 6 ILE HB 1 8 ARG H 4.000 . 5.000 2.696 2.485 2.842 . 0 0 "[ . 1 . 2 . 3 .]" 1
95 1 6 ILE MD 1 8 ARG QD 4.000 . 5.000 4.744 4.032 5.061 0.061 30 0 "[ . 1 . 2 . 3 .]" 1
96 1 8 ARG HA 1 9 GLY H 2.500 . 2.700 2.607 2.337 2.744 0.044 30 0 "[ . 1 . 2 . 3 .]" 1
97 1 8 ARG QB 1 9 GLY H 3.000 . 3.300 2.178 1.957 3.344 0.044 26 0 "[ . 1 . 2 . 3 .]" 1
98 1 8 ARG QG 1 9 GLY H 4.000 . 5.000 3.280 1.896 3.960 0.104 27 0 "[ . 1 . 2 . 3 .]" 1
99 1 8 ARG QD 1 9 GLY H 4.000 . 5.000 4.146 2.689 4.852 . 0 0 "[ . 1 . 2 . 3 .]" 1
100 1 9 GLY HA3 1 10 PRO HB3 4.000 . 5.000 4.278 4.014 4.479 . 0 0 "[ . 1 . 2 . 3 .]" 1
101 1 9 GLY HA2 1 10 PRO HB3 4.000 . 5.000 4.842 4.696 4.945 . 0 0 "[ . 1 . 2 . 3 .]" 1
102 1 9 GLY HA3 1 10 PRO HB2 4.000 . 5.000 4.854 4.650 4.983 . 0 0 "[ . 1 . 2 . 3 .]" 1
103 1 9 GLY HA2 1 10 PRO HB2 4.000 . 5.000 4.806 4.674 4.966 . 0 0 "[ . 1 . 2 . 3 .]" 1
104 1 9 GLY H 1 10 PRO HA 4.000 . 5.000 4.484 4.316 4.587 . 0 0 "[ . 1 . 2 . 3 .]" 1
105 1 9 GLY HA3 1 10 PRO HA 2.500 . 2.700 2.179 2.014 2.296 . 0 0 "[ . 1 . 2 . 3 .]" 1
106 1 9 GLY HA2 1 10 PRO HA 2.500 . 2.700 2.736 2.573 2.835 0.135 27 0 "[ . 1 . 2 . 3 .]" 1
107 1 10 PRO HA 1 11 GLY H 2.300 . 2.500 2.182 2.150 2.213 . 0 0 "[ . 1 . 2 . 3 .]" 1
108 1 10 PRO QB 1 11 GLY H 4.000 . 5.000 3.575 3.188 3.674 . 0 0 "[ . 1 . 2 . 3 .]" 1
109 1 9 GLY QA 1 11 GLY H 3.000 . 3.300 2.112 1.942 2.748 0.058 32 0 "[ . 1 . 2 . 3 .]" 1
110 1 12 ARG HA 1 12 ARG QD 3.000 . 3.300 2.747 2.000 3.518 0.218 2 0 "[ . 1 . 2 . 3 .]" 1
111 1 11 GLY HA3 1 12 ARG H 3.000 . 3.300 2.908 2.155 3.288 . 0 0 "[ . 1 . 2 . 3 .]" 1
112 1 11 GLY HA2 1 12 ARG H 3.000 . 3.300 2.322 2.142 3.378 0.078 7 0 "[ . 1 . 2 . 3 .]" 1
113 1 13 ALA H 1 13 ALA MB 3.000 . 3.300 2.753 2.356 2.876 . 0 0 "[ . 1 . 2 . 3 .]" 1
114 1 12 ARG HA 1 13 ALA H 3.000 . 3.300 2.166 2.095 2.302 . 0 0 "[ . 1 . 2 . 3 .]" 1
115 1 12 ARG QD 1 13 ALA H 4.000 . 5.000 4.085 2.757 5.055 0.055 4 0 "[ . 1 . 2 . 3 .]" 1
116 1 7 GLN HA 1 13 ALA H 4.000 . 5.000 4.936 4.178 5.087 0.087 18 0 "[ . 1 . 2 . 3 .]" 1
117 1 6 ILE MD 1 13 ALA H 4.000 . 5.000 2.327 1.941 3.721 0.059 22 0 "[ . 1 . 2 . 3 .]" 1
118 1 6 ILE MG 1 13 ALA H 4.000 . 5.000 4.935 4.655 5.082 0.082 33 0 "[ . 1 . 2 . 3 .]" 1
119 1 6 ILE QG 1 13 ALA H 4.000 . 5.000 3.449 2.650 3.995 . 0 0 "[ . 1 . 2 . 3 .]" 1
120 1 6 ILE MD 1 13 ALA HA 4.000 . 5.000 4.038 3.683 4.863 . 0 0 "[ . 1 . 2 . 3 .]" 1
121 1 6 ILE MD 1 13 ALA MB 4.000 . 5.000 2.692 2.146 3.525 . 0 0 "[ . 1 . 2 . 3 .]" 1
122 1 14 PHE H 1 14 PHE QB 3.000 . 3.300 2.576 2.193 2.952 . 0 0 "[ . 1 . 2 . 3 .]" 1
123 1 14 PHE H 1 14 PHE QD 3.000 . 4.000 3.034 1.996 3.960 0.004 31 0 "[ . 1 . 2 . 3 .]" 1
124 1 14 PHE HB3 1 14 PHE QD 2.500 . 3.000 2.602 2.453 2.710 . 0 0 "[ . 1 . 2 . 3 .]" 1
125 1 14 PHE HB2 1 14 PHE QD 2.500 . 3.000 2.264 2.227 2.331 . 0 0 "[ . 1 . 2 . 3 .]" 1
126 1 14 PHE HA 1 14 PHE QD 3.000 . 4.000 3.225 2.626 3.690 . 0 0 "[ . 1 . 2 . 3 .]" 1
127 1 13 ALA H 1 14 PHE H 4.000 . 4.500 4.331 4.250 4.392 . 0 0 "[ . 1 . 2 . 3 .]" 1
128 1 13 ALA HA 1 14 PHE H 2.300 . 2.500 2.634 2.545 2.740 0.240 23 0 "[ . 1 . 2 . 3 .]" 1
129 1 13 ALA MB 1 14 PHE H 3.000 . 3.300 2.059 1.945 2.223 0.055 21 0 "[ . 1 . 2 . 3 .]" 1
130 1 13 ALA HA 1 14 PHE QD 4.000 . 5.000 4.406 4.007 4.919 . 0 0 "[ . 1 . 2 . 3 .]" 1
131 1 13 ALA MB 1 14 PHE QD 4.000 . 5.000 4.283 3.227 5.067 0.067 21 0 "[ . 1 . 2 . 3 .]" 1
132 1 14 PHE QD 1 15 VAL HA 4.000 . 5.000 4.669 4.242 5.037 0.037 1 0 "[ . 1 . 2 . 3 .]" 1
133 1 14 PHE QD 1 15 VAL MG2 4.000 . 5.000 4.707 4.127 5.041 0.041 10 0 "[ . 1 . 2 . 3 .]" 1
134 1 14 PHE QD 1 16 THR HA 4.000 . 5.000 4.988 4.855 5.040 0.040 33 0 "[ . 1 . 2 . 3 .]" 1
135 1 4 ILE HA 1 14 PHE QD 3.000 . 3.500 3.574 3.431 3.674 0.174 13 0 "[ . 1 . 2 . 3 .]" 1
136 1 4 ILE MG 1 14 PHE QD 4.000 . 5.000 4.959 4.806 5.078 0.078 4 0 "[ . 1 . 2 . 3 .]" 1
137 1 4 ILE QG 1 14 PHE QD 4.000 . 5.000 4.569 4.156 4.870 . 0 0 "[ . 1 . 2 . 3 .]" 1
138 1 6 ILE MD 1 14 PHE QD 4.000 . 5.000 4.988 4.770 5.121 0.121 4 0 "[ . 1 . 2 . 3 .]" 1
139 1 3 SER HB3 1 14 PHE QD 3.000 . 3.300 2.506 2.269 3.478 0.178 1 0 "[ . 1 . 2 . 3 .]" 1
140 1 3 SER HB2 1 14 PHE QD 3.000 . 3.300 2.979 1.942 3.338 0.058 1 0 "[ . 1 . 2 . 3 .]" 1
141 1 3 SER HA 1 14 PHE QD 4.000 . 5.000 4.127 3.845 4.372 . 0 0 "[ . 1 . 2 . 3 .]" 1
142 1 5 ARG HA 1 14 PHE HA 3.000 . 4.000 2.124 1.951 2.405 0.049 33 0 "[ . 1 . 2 . 3 .]" 1
143 1 6 ILE MD 1 14 PHE H 4.000 . 5.000 3.854 3.337 4.412 . 0 0 "[ . 1 . 2 . 3 .]" 1
144 1 15 VAL H 1 15 VAL HB 4.000 . 5.000 3.196 2.730 3.780 . 0 0 "[ . 1 . 2 . 3 .]" 1
145 1 15 VAL H 1 15 VAL MG2 3.000 . 3.500 2.211 1.928 2.551 0.072 10 0 "[ . 1 . 2 . 3 .]" 1
146 1 15 VAL H 1 15 VAL MG1 4.000 . 5.000 3.460 2.757 3.931 . 0 0 "[ . 1 . 2 . 3 .]" 1
147 1 15 VAL HA 1 15 VAL HB 2.500 . 3.000 2.787 2.464 3.013 0.013 19 0 "[ . 1 . 2 . 3 .]" 1
148 1 15 VAL HA 1 15 VAL MG2 3.000 . 4.000 2.830 2.505 3.214 . 0 0 "[ . 1 . 2 . 3 .]" 1
149 1 15 VAL HA 1 15 VAL MG1 3.000 . 3.300 2.243 2.156 2.371 . 0 0 "[ . 1 . 2 . 3 .]" 1
150 1 14 PHE H 1 15 VAL H 4.000 . 5.000 4.371 4.282 4.530 . 0 0 "[ . 1 . 2 . 3 .]" 1
151 1 14 PHE HA 1 15 VAL H 2.300 . 2.500 2.176 2.119 2.287 . 0 0 "[ . 1 . 2 . 3 .]" 1
152 1 14 PHE HB3 1 15 VAL H 4.000 . 5.000 3.915 3.433 4.313 . 0 0 "[ . 1 . 2 . 3 .]" 1
153 1 14 PHE HB2 1 15 VAL H 4.000 . 5.000 3.743 2.876 4.533 . 0 0 "[ . 1 . 2 . 3 .]" 1
154 1 14 PHE QD 1 15 VAL H 3.000 . 4.000 3.423 2.761 3.995 . 0 0 "[ . 1 . 2 . 3 .]" 1
155 1 4 ILE H 1 15 VAL H 3.000 . 3.500 2.945 2.809 3.144 . 0 0 "[ . 1 . 2 . 3 .]" 1
156 1 4 ILE MD 1 15 VAL H 4.000 . 5.000 4.639 4.352 4.921 . 0 0 "[ . 1 . 2 . 3 .]" 1
157 1 4 ILE QG 1 15 VAL H 4.000 . 5.000 3.102 2.822 3.366 . 0 0 "[ . 1 . 2 . 3 .]" 1
158 1 6 ILE H 1 15 VAL H 4.000 . 5.000 3.496 3.176 3.734 . 0 0 "[ . 1 . 2 . 3 .]" 1
159 1 6 ILE MG 1 15 VAL H 4.000 . 5.000 3.009 2.417 3.480 . 0 0 "[ . 1 . 2 . 3 .]" 1
160 1 6 ILE MG 1 15 VAL HA 4.000 . 5.000 4.789 4.229 5.057 0.057 20 0 "[ . 1 . 2 . 3 .]" 1
161 1 6 ILE MG 1 15 VAL HB 3.000 . 4.000 3.576 2.868 4.080 0.080 28 0 "[ . 1 . 2 . 3 .]" 1
162 1 16 THR H 1 16 THR HB 2.500 . 2.700 2.547 2.422 2.687 . 0 0 "[ . 1 . 2 . 3 .]" 1
163 1 16 THR H 1 16 THR MG 4.000 . 5.000 3.823 3.766 3.895 . 0 0 "[ . 1 . 2 . 3 .]" 1
164 1 16 THR HA 1 16 THR MG 2.500 . 2.700 2.408 2.260 2.512 . 0 0 "[ . 1 . 2 . 3 .]" 1
165 1 15 VAL HA 1 16 THR H 2.300 . 2.500 2.364 2.173 2.443 . 0 0 "[ . 1 . 2 . 3 .]" 1
166 1 15 VAL HB 1 16 THR H 3.000 . 3.300 3.027 2.279 3.424 0.124 3 0 "[ . 1 . 2 . 3 .]" 1
167 1 15 VAL MG1 1 16 THR H 3.000 . 3.500 2.673 1.935 3.652 0.152 12 0 "[ . 1 . 2 . 3 .]" 1
168 1 15 VAL MG2 1 16 THR H 4.000 . 5.000 3.825 3.307 4.017 . 0 0 "[ . 1 . 2 . 3 .]" 1
169 1 3 SER HB3 1 16 THR HA 3.000 . 4.000 2.906 2.501 3.148 . 0 0 "[ . 1 . 2 . 3 .]" 1
170 1 3 SER HB2 1 16 THR HA 3.000 . 4.000 3.998 3.080 4.156 0.156 21 0 "[ . 1 . 2 . 3 .]" 1
171 1 17 ILE H 1 17 ILE MD 4.000 . 5.000 3.291 1.925 4.103 0.075 9 0 "[ . 1 . 2 . 3 .]" 1
172 1 17 ILE H 1 17 ILE HG13 4.000 . 5.000 2.745 1.977 3.689 0.023 4 0 "[ . 1 . 2 . 3 .]" 1
173 1 17 ILE H 1 17 ILE HG12 4.000 . 5.000 2.879 1.934 3.759 0.066 12 0 "[ . 1 . 2 . 3 .]" 1
174 1 17 ILE H 1 17 ILE MG 4.000 . 5.000 3.590 2.672 3.955 . 0 0 "[ . 1 . 2 . 3 .]" 1
175 1 17 ILE H 1 17 ILE HB 3.000 . 3.300 3.127 2.714 3.597 0.297 14 0 "[ . 1 . 2 . 3 .]" 1
176 1 17 ILE HA 1 17 ILE MD 3.000 . 4.000 3.708 2.194 4.147 0.147 20 0 "[ . 1 . 2 . 3 .]" 1
177 1 17 ILE HA 1 17 ILE MG 3.000 . 3.500 2.197 2.120 2.309 . 0 0 "[ . 1 . 2 . 3 .]" 1
178 1 17 ILE HA 1 17 ILE QG 3.000 . 3.300 2.956 2.527 3.435 0.135 26 0 "[ . 1 . 2 . 3 .]" 1
179 1 17 ILE HB 1 17 ILE MG 3.000 . 3.500 2.116 2.097 2.128 . 0 0 "[ . 1 . 2 . 3 .]" 1
180 1 16 THR HA 1 17 ILE H 2.300 . 2.500 2.225 2.048 2.345 . 0 0 "[ . 1 . 2 . 3 .]" 1
181 1 16 THR H 1 17 ILE H 4.000 . 5.000 4.419 4.131 4.574 . 0 0 "[ . 1 . 2 . 3 .]" 1
182 1 16 THR HB 1 17 ILE H 4.000 . 5.000 3.958 3.467 4.397 . 0 0 "[ . 1 . 2 . 3 .]" 1
183 1 16 THR MG 1 17 ILE H 4.000 . 5.000 2.391 1.944 3.193 0.056 17 0 "[ . 1 . 2 . 3 .]" 1
184 1 3 SER HA 1 17 ILE H 3.000 . 3.300 2.858 2.325 3.166 . 0 0 "[ . 1 . 2 . 3 .]" 1
185 1 2 LYS QB 1 17 ILE HA 4.000 . 5.000 5.070 4.741 5.221 0.221 21 0 "[ . 1 . 2 . 3 .]" 1
186 1 4 ILE MD 1 17 ILE MG 4.000 . 5.000 3.853 2.678 4.530 . 0 0 "[ . 1 . 2 . 3 .]" 1
187 1 17 ILE H 1 18 GLY H 4.000 . 5.000 4.451 4.365 4.544 . 0 0 "[ . 1 . 2 . 3 .]" 1
188 1 17 ILE HA 1 18 GLY H 2.300 . 2.500 2.410 2.214 2.585 0.085 26 0 "[ . 1 . 2 . 3 .]" 1
189 1 17 ILE MD 1 18 GLY H 4.000 . 5.000 4.615 4.075 4.937 . 0 0 "[ . 1 . 2 . 3 .]" 1
190 1 17 ILE MG 1 18 GLY H 3.000 . 3.500 2.491 1.891 3.547 0.109 30 0 "[ . 1 . 2 . 3 .]" 1
191 1 17 ILE HG13 1 18 GLY H 4.000 . 5.000 4.775 3.820 5.086 0.086 16 0 "[ . 1 . 2 . 3 .]" 1
192 1 17 ILE HG12 1 18 GLY H 4.000 . 5.000 4.518 3.783 5.084 0.084 12 0 "[ . 1 . 2 . 3 .]" 1
193 1 17 ILE HB 1 18 GLY H 3.000 . 3.300 2.967 1.999 3.398 0.098 17 0 "[ . 1 . 2 . 3 .]" 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 6
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 44.075
_Distance_constraint_stats_list.Viol_max 0.111
_Distance_constraint_stats_list.Viol_rms 0.0196
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0548
_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 LYS 1.259 0.111 4 0 "[ . 1 . 2 . 3 .]"
1 4 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3 .]"
1 17 ILE 1.259 0.111 4 0 "[ . 1 . 2 . 3 .]"
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 4 ILE H 1 15 VAL O 2.100 . 2.300 1.818 1.713 1.950 . 0 0 "[ . 1 . 2 . 3 .]" 2
2 1 4 ILE N 1 15 VAL O 3.100 2.600 3.300 2.711 2.618 2.797 . 0 0 "[ . 1 . 2 . 3 .]" 2
3 1 4 ILE O 1 15 VAL H 2.100 . 2.300 1.827 1.750 1.906 . 0 0 "[ . 1 . 2 . 3 .]" 2
4 1 4 ILE O 1 15 VAL N 3.100 2.600 3.300 2.739 2.639 2.847 . 0 0 "[ . 1 . 2 . 3 .]" 2
5 1 2 LYS O 1 17 ILE H 2.100 . 2.300 1.705 1.640 1.835 . 0 0 "[ . 1 . 2 . 3 .]" 2
6 1 2 LYS O 1 17 ILE N 3.100 2.600 3.300 2.585 2.489 2.786 0.111 4 0 "[ . 1 . 2 . 3 .]" 2
stop_
save_
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