NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
482246 |
1lvz   |
5376 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lvz
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 120
_Distance_constraint_stats_list.Viol_count 352
_Distance_constraint_stats_list.Viol_total 619.883
_Distance_constraint_stats_list.Viol_max 0.353
_Distance_constraint_stats_list.Viol_rms 0.0407
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0129
_Distance_constraint_stats_list.Viol_average_violations_only 0.0881
_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 ILE 9.914 0.353 18 0 "[ . 1 . 2]"
1 2 ARG 3.688 0.353 18 0 "[ . 1 . 2]"
1 3 GLU 7.861 0.258 16 0 "[ . 1 . 2]"
1 4 ASN 2.168 0.245 17 0 "[ . 1 . 2]"
1 5 LEU 11.814 0.353 18 0 "[ . 1 . 2]"
1 6 LYS 12.743 0.258 16 0 "[ . 1 . 2]"
1 7 ASP 7.041 0.191 10 0 "[ . 1 . 2]"
1 8 SER 2.975 0.168 7 0 "[ . 1 . 2]"
1 9 GLY 3.620 0.176 19 0 "[ . 1 . 2]"
1 10 LEU 2.578 0.241 20 0 "[ . 1 . 2]"
1 11 PHE 4.147 0.241 20 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 GLU H 1 4 ASN H 2.600 2.200 3.000 2.536 2.320 3.040 0.040 3 0 "[ . 1 . 2]" 1
2 1 3 GLU H 1 5 LEU H 3.800 2.900 4.700 3.884 3.723 4.006 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLU H 1 3 GLU HA 2.900 2.400 3.400 2.894 2.754 2.944 . 0 0 "[ . 1 . 2]" 1
4 1 2 ARG HA 1 3 GLU H 2.900 2.400 3.400 3.488 3.401 3.544 0.144 11 0 "[ . 1 . 2]" 1
5 1 3 GLU H 1 3 GLU QG 3.500 2.700 4.300 3.787 2.558 4.122 0.142 6 0 "[ . 1 . 2]" 1
6 1 3 GLU H 1 3 GLU QB 2.900 2.300 3.500 2.307 2.092 2.748 0.208 3 0 "[ . 1 . 2]" 1
7 1 2 ARG QB 1 3 GLU H 3.400 2.700 4.100 2.810 2.622 3.070 0.078 9 0 "[ . 1 . 2]" 1
8 1 2 ARG QG 1 3 GLU H 3.900 2.900 4.900 3.783 3.509 4.116 . 0 0 "[ . 1 . 2]" 1
9 1 4 ASN H 1 5 LEU H 2.600 2.200 3.000 2.573 2.517 2.639 . 0 0 "[ . 1 . 2]" 1
10 1 4 ASN H 1 4 ASN HA 2.800 2.300 3.300 2.893 2.872 2.909 . 0 0 "[ . 1 . 2]" 1
11 1 3 GLU HA 1 4 ASN H 3.000 2.400 3.600 3.498 3.421 3.582 . 0 0 "[ . 1 . 2]" 1
12 1 2 ARG HA 1 4 ASN H 3.600 2.800 4.400 4.128 3.878 4.411 0.011 2 0 "[ . 1 . 2]" 1
13 1 1 ILE HA 1 4 ASN H 4.800 3.400 6.200 3.608 3.155 4.394 0.245 17 0 "[ . 1 . 2]" 1
14 1 4 ASN H 1 4 ASN QB 2.600 2.100 3.100 2.259 2.188 2.330 . 0 0 "[ . 1 . 2]" 1
15 1 3 GLU QB 1 4 ASN H 3.000 2.400 3.600 2.903 2.244 3.674 0.156 2 0 "[ . 1 . 2]" 1
16 1 2 ARG QB 1 4 ASN H 4.900 3.400 6.400 4.139 3.948 4.402 . 0 0 "[ . 1 . 2]" 1
17 1 1 ILE MD 1 4 ASN H 4.900 3.400 6.400 4.282 3.963 4.539 . 0 0 "[ . 1 . 2]" 1
18 1 5 LEU H 1 9 GLY H 3.100 2.500 3.700 3.805 3.738 3.874 0.174 12 0 "[ . 1 . 2]" 1
19 1 5 LEU H 1 11 PHE H 4.900 3.400 6.400 5.620 5.467 5.738 . 0 0 "[ . 1 . 2]" 1
20 1 5 LEU H 1 10 LEU H 4.900 3.400 6.400 5.568 5.462 5.689 . 0 0 "[ . 1 . 2]" 1
21 1 5 LEU H 1 11 PHE QD 4.900 3.400 6.400 4.895 4.655 5.107 . 0 0 "[ . 1 . 2]" 1
22 1 5 LEU H 1 11 PHE QE 4.900 3.400 6.400 5.953 5.700 6.233 . 0 0 "[ . 1 . 2]" 1
23 1 4 ASN HA 1 5 LEU H 3.000 2.200 3.800 3.575 3.547 3.587 . 0 0 "[ . 1 . 2]" 1
24 1 5 LEU H 1 5 LEU HA 2.400 . 2.800 2.856 2.823 2.877 0.077 7 0 "[ . 1 . 2]" 1
25 1 1 ILE HA 1 5 LEU H 4.000 3.000 5.000 4.898 4.754 5.181 0.181 5 0 "[ . 1 . 2]" 1
26 1 5 LEU H 1 11 PHE QB 4.500 3.100 5.900 4.125 3.936 4.422 . 0 0 "[ . 1 . 2]" 1
27 1 4 ASN QB 1 5 LEU H 3.700 . 4.600 2.416 2.229 2.609 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLU QG 1 5 LEU H 4.900 3.400 6.400 3.972 3.738 4.575 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLU QB 1 5 LEU H 4.900 3.400 6.400 4.204 4.088 4.377 . 0 0 "[ . 1 . 2]" 1
30 1 5 LEU H 1 5 LEU QB 2.500 . 3.000 1.899 1.809 2.008 0.191 10 0 "[ . 1 . 2]" 1
31 1 5 LEU H 1 5 LEU QD 3.000 2.400 3.600 2.864 2.513 3.009 . 0 0 "[ . 1 . 2]" 1
32 1 6 LYS H 1 7 ASP HA 2.700 2.200 3.200 2.876 2.867 2.884 . 0 0 "[ . 1 . 2]" 1
33 1 6 LYS H 1 6 LYS HA 2.700 2.200 3.200 2.720 2.695 2.762 . 0 0 "[ . 1 . 2]" 1
34 1 6 LYS H 1 8 SER QB 3.500 2.700 4.300 4.135 3.991 4.316 0.016 10 0 "[ . 1 . 2]" 1
35 1 6 LYS H 1 7 ASP QB 2.400 . 2.900 2.443 2.309 2.596 . 0 0 "[ . 1 . 2]" 1
36 1 6 LYS H 1 6 LYS QB 2.300 . 2.800 2.131 2.079 2.213 . 0 0 "[ . 1 . 2]" 1
37 1 6 LYS H 1 6 LYS QG 3.100 2.500 3.700 3.207 2.385 3.525 0.115 11 0 "[ . 1 . 2]" 1
38 1 3 GLU HA 1 6 LYS H 3.000 2.400 3.600 3.209 2.936 3.642 0.042 2 0 "[ . 1 . 2]" 1
39 1 8 SER H 1 9 GLY H 2.800 2.300 3.300 2.686 2.435 2.814 . 0 0 "[ . 1 . 2]" 1
40 1 4 ASN HA 1 8 SER H 4.000 3.000 5.000 4.575 3.776 4.827 . 0 0 "[ . 1 . 2]" 1
41 1 8 SER H 1 8 SER HA 2.600 2.200 3.000 2.849 2.811 2.920 . 0 0 "[ . 1 . 2]" 1
42 1 5 LEU HA 1 8 SER H 3.700 2.800 4.600 3.127 2.946 3.423 . 0 0 "[ . 1 . 2]" 1
43 1 7 ASP QB 1 8 SER H 3.000 2.400 3.600 2.572 2.374 2.926 0.026 4 0 "[ . 1 . 2]" 1
44 1 5 LEU QB 1 8 SER H 4.900 3.400 6.400 4.486 4.263 4.830 . 0 0 "[ . 1 . 2]" 1
45 1 1 ILE MD 1 8 SER H 4.400 3.200 5.600 4.344 4.191 4.473 . 0 0 "[ . 1 . 2]" 1
46 1 9 GLY H 1 10 LEU H 2.900 2.400 3.400 2.601 2.557 2.696 . 0 0 "[ . 1 . 2]" 1
47 1 9 GLY H 1 11 PHE QE 4.900 3.400 6.400 6.421 6.057 6.576 0.176 19 0 "[ . 1 . 2]" 1
48 1 9 GLY H 1 9 GLY QA 2.400 . 2.800 2.280 2.266 2.289 . 0 0 "[ . 1 . 2]" 1
49 1 7 ASP HA 1 9 GLY H 3.800 2.900 4.700 4.117 3.887 4.265 . 0 0 "[ . 1 . 2]" 1
50 1 8 SER HA 1 9 GLY H 4.200 3.100 5.300 3.540 3.524 3.555 . 0 0 "[ . 1 . 2]" 1
51 1 6 LYS HA 1 9 GLY H 3.400 2.700 4.100 3.469 3.261 3.598 . 0 0 "[ . 1 . 2]" 1
52 1 9 GLY H 1 10 LEU QB 4.500 3.300 5.700 4.007 3.912 4.162 . 0 0 "[ . 1 . 2]" 1
53 1 10 LEU H 1 11 PHE H 2.800 2.300 3.300 2.556 2.430 2.668 . 0 0 "[ . 1 . 2]" 1
54 1 10 LEU H 1 10 LEU HA 2.900 2.400 3.400 2.962 2.951 2.970 . 0 0 "[ . 1 . 2]" 1
55 1 8 SER QB 1 10 LEU H 3.100 2.500 3.700 2.812 2.419 3.165 0.081 17 0 "[ . 1 . 2]" 1
56 1 10 LEU H 1 10 LEU QB 2.400 . 2.900 2.027 1.934 2.159 . 0 0 "[ . 1 . 2]" 1
57 1 10 LEU H 1 10 LEU QD 2.900 2.300 3.500 2.995 2.835 3.147 . 0 0 "[ . 1 . 2]" 1
58 1 11 PHE H 1 11 PHE QD 3.800 2.900 4.700 3.136 2.986 3.283 . 0 0 "[ . 1 . 2]" 1
59 1 11 PHE H 1 11 PHE HA 2.800 2.300 3.300 2.993 2.976 3.009 . 0 0 "[ . 1 . 2]" 1
60 1 10 LEU HA 1 11 PHE H 3.000 2.400 3.600 3.156 3.104 3.241 . 0 0 "[ . 1 . 2]" 1
61 1 6 LYS HA 1 11 PHE H 3.700 2.900 4.500 4.462 4.137 4.661 0.161 15 0 "[ . 1 . 2]" 1
62 1 9 GLY QA 1 11 PHE H 3.800 2.900 4.700 3.079 2.960 3.177 . 0 0 "[ . 1 . 2]" 1
63 1 11 PHE H 1 11 PHE QB 3.000 2.400 3.600 2.606 2.541 2.731 . 0 0 "[ . 1 . 2]" 1
64 1 2 ARG QG 1 11 PHE H 4.400 3.200 5.600 4.462 4.327 4.815 . 0 0 "[ . 1 . 2]" 1
65 1 1 ILE QG 1 11 PHE H 3.200 2.600 3.800 3.428 3.290 3.494 . 0 0 "[ . 1 . 2]" 1
66 1 5 LEU QD 1 11 PHE H 3.300 2.600 4.000 4.058 4.008 4.241 0.241 20 0 "[ . 1 . 2]" 1
67 1 4 ASN HA 1 4 ASN QD 3.200 2.600 3.800 3.322 2.597 3.959 0.159 20 0 "[ . 1 . 2]" 1
68 1 4 ASN QB 1 4 ASN QD 2.700 . 3.500 2.256 2.177 2.418 . 0 0 "[ . 1 . 2]" 1
69 1 5 LEU QB 1 11 PHE QE 3.900 2.700 5.100 3.836 3.582 4.175 . 0 0 "[ . 1 . 2]" 1
70 1 1 ILE QG 1 11 PHE QE 4.100 2.900 5.300 2.883 2.767 2.982 0.133 15 0 "[ . 1 . 2]" 1
71 1 5 LEU MD1 1 11 PHE QE 3.400 2.400 4.400 3.664 3.236 4.211 . 0 0 "[ . 1 . 2]" 1
72 1 11 PHE HA 1 11 PHE QD 2.900 2.300 3.500 2.901 2.757 3.033 . 0 0 "[ . 1 . 2]" 1
73 1 5 LEU HA 1 11 PHE QD 4.400 3.200 5.600 3.622 3.172 4.118 0.028 3 0 "[ . 1 . 2]" 1
74 1 6 LYS HA 1 11 PHE QD 4.400 3.500 5.600 5.305 4.900 5.537 . 0 0 "[ . 1 . 2]" 1
75 1 11 PHE QB 1 11 PHE QD 2.200 . 2.900 2.156 2.153 2.163 . 0 0 "[ . 1 . 2]" 1
76 1 2 ARG QG 1 11 PHE QD 3.100 2.200 4.000 2.685 2.378 2.898 . 0 0 "[ . 1 . 2]" 1
77 1 6 LYS QG 1 11 PHE QD 3.400 2.400 4.400 2.548 2.365 2.734 0.035 3 0 "[ . 1 . 2]" 1
78 1 1 ILE MD 1 11 PHE QD 3.200 2.200 4.200 3.477 3.199 3.968 . 0 0 "[ . 1 . 2]" 1
79 1 10 LEU MD2 1 11 PHE QD 3.900 2.700 5.100 5.055 4.883 5.165 0.065 15 0 "[ . 1 . 2]" 1
80 1 1 ILE MD 1 11 PHE HZ 3.800 2.600 5.000 4.229 3.669 4.970 . 0 0 "[ . 1 . 2]" 1
81 1 2 ARG HA 1 4 ASN HA 3.800 2.900 4.700 4.687 4.659 4.719 0.019 11 0 "[ . 1 . 2]" 1
82 1 4 ASN HA 1 7 ASP QB 3.200 2.600 3.800 3.093 2.506 3.490 0.094 3 0 "[ . 1 . 2]" 1
83 1 3 GLU QG 1 4 ASN HA 4.200 3.100 5.300 3.966 3.092 4.715 0.008 14 0 "[ . 1 . 2]" 1
84 1 7 ASP HA 1 8 SER HA 3.800 2.900 4.700 4.817 4.736 4.868 0.168 7 0 "[ . 1 . 2]" 1
85 1 6 LYS HA 1 7 ASP HA 4.000 3.000 5.000 4.796 4.757 4.818 . 0 0 "[ . 1 . 2]" 1
86 1 7 ASP HA 1 7 ASP QB 2.100 . 2.500 2.379 2.316 2.443 . 0 0 "[ . 1 . 2]" 1
87 1 11 PHE HA 1 11 PHE QB 2.600 2.100 3.100 2.446 2.396 2.472 . 0 0 "[ . 1 . 2]" 1
88 1 8 SER HA 1 8 SER QB 2.400 . 2.900 2.255 2.180 2.454 . 0 0 "[ . 1 . 2]" 1
89 1 8 SER HA 1 10 LEU QD 3.500 2.700 4.300 4.153 3.973 4.299 . 0 0 "[ . 1 . 2]" 1
90 1 2 ARG HA 1 8 SER QB 3.400 2.700 4.100 2.827 2.601 3.226 0.099 3 0 "[ . 1 . 2]" 1
91 1 6 LYS HA 1 8 SER QB 3.700 2.800 4.600 3.847 3.677 4.038 . 0 0 "[ . 1 . 2]" 1
92 1 6 LYS HA 1 11 PHE QB 3.300 2.500 4.100 3.674 3.164 4.079 . 0 0 "[ . 1 . 2]" 1
93 1 2 ARG HA 1 5 LEU QD 2.500 . 3.000 2.053 1.929 2.181 0.071 14 0 "[ . 1 . 2]" 1
94 1 10 LEU HA 1 10 LEU QD 2.200 . 2.600 2.173 2.113 2.224 . 0 0 "[ . 1 . 2]" 1
95 1 1 ILE MD 1 6 LYS HA 4.000 3.000 5.000 5.140 5.113 5.165 0.165 18 0 "[ . 1 . 2]" 1
96 1 3 GLU HA 1 6 LYS QE 3.900 2.900 4.900 4.443 2.923 5.005 0.105 19 0 "[ . 1 . 2]" 1
97 1 3 GLU HA 1 3 GLU QG 3.000 2.400 3.600 2.530 2.262 3.455 0.138 2 0 "[ . 1 . 2]" 1
98 1 3 GLU HA 1 6 LYS QB 3.000 2.400 3.600 2.374 2.142 3.006 0.258 16 0 "[ . 1 . 2]" 1
99 1 3 GLU HA 1 6 LYS QD 3.200 2.600 3.800 3.039 2.533 3.842 0.067 20 0 "[ . 1 . 2]" 1
100 1 8 SER QB 1 10 LEU QB 3.000 2.100 3.900 2.450 2.233 2.865 . 0 0 "[ . 1 . 2]" 1
101 1 8 SER QB 1 10 LEU QD 3.200 2.300 4.100 2.628 2.283 2.827 0.017 20 0 "[ . 1 . 2]" 1
102 1 1 ILE HA 1 4 ASN QB 3.900 2.900 4.900 3.529 2.911 4.330 . 0 0 "[ . 1 . 2]" 1
103 1 1 ILE HA 1 2 ARG QG 4.100 3.100 5.100 4.020 3.437 4.553 . 0 0 "[ . 1 . 2]" 1
104 1 1 ILE HA 1 1 ILE QG 2.800 . 3.600 2.184 2.021 2.541 . 0 0 "[ . 1 . 2]" 1
105 1 1 ILE HA 1 1 ILE MG 3.100 2.500 3.700 2.750 2.231 3.202 0.269 18 0 "[ . 1 . 2]" 1
106 1 1 ILE HA 1 1 ILE MD 3.200 2.600 3.800 3.833 2.968 4.140 0.340 16 0 "[ . 1 . 2]" 1
107 1 2 ARG QB 1 2 ARG QD 2.900 . 3.800 2.257 2.112 2.556 . 0 0 "[ . 1 . 2]" 1
108 1 6 LYS QB 1 6 LYS QE 3.400 2.400 4.400 3.203 2.285 3.686 0.115 16 0 "[ . 1 . 2]" 1
109 1 5 LEU QB 1 11 PHE QB 3.300 2.300 4.300 2.356 2.214 2.872 0.086 10 0 "[ . 1 . 2]" 1
110 1 10 LEU QB 1 11 PHE QB 4.800 3.400 6.200 4.192 4.135 4.264 . 0 0 "[ . 1 . 2]" 1
111 1 1 ILE MD 1 11 PHE QB 3.800 2.700 4.900 3.218 2.977 3.720 . 0 0 "[ . 1 . 2]" 1
112 1 1 ILE HB 1 1 ILE QG 3.400 2.400 4.400 2.376 2.318 2.428 0.082 10 0 "[ . 1 . 2]" 1
113 1 1 ILE HB 1 1 ILE MG 3.000 2.100 3.900 2.147 2.140 2.159 . 0 0 "[ . 1 . 2]" 1
114 1 1 ILE HB 1 1 ILE MD 3.000 2.100 3.900 2.327 2.204 2.408 . 0 0 "[ . 1 . 2]" 1
115 1 5 LEU QB 1 5 LEU QD 2.600 . 3.400 1.914 1.898 1.947 . 0 0 "[ . 1 . 2]" 1
116 1 1 ILE QG 1 2 ARG QG 4.200 2.900 5.500 3.772 2.747 5.711 0.211 15 0 "[ . 1 . 2]" 1
117 1 1 ILE MG 1 2 ARG QG 3.800 2.700 4.900 3.632 2.675 5.253 0.353 18 0 "[ . 1 . 2]" 1
118 1 1 ILE MD 1 2 ARG QG 1.900 . 2.500 1.698 1.687 1.711 . 0 0 "[ . 1 . 2]" 1
119 1 10 LEU QB 1 10 LEU QD 1.900 . 2.500 1.708 1.701 1.712 . 0 0 "[ . 1 . 2]" 1
120 1 6 LYS QG 1 10 LEU QD 2.200 . 2.900 1.923 1.904 1.932 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 7
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 15.636
_Distance_constraint_stats_list.Viol_max 0.177
_Distance_constraint_stats_list.Viol_rms 0.0261
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0056
_Distance_constraint_stats_list.Viol_average_violations_only 0.1117
_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 5 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 SER 0.782 0.177 18 0 "[ . 1 . 2]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PHE 0.782 0.177 18 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 8 SER QB 1 11 PHE QD 5.000 3.500 25.000 3.679 3.323 4.183 0.177 18 0 "[ . 1 . 2]" 2
2 1 8 SER QB 1 11 PHE QE 5.000 3.500 25.000 4.331 3.859 4.755 . 0 0 "[ . 1 . 2]" 2
3 1 5 LEU QD 1 11 PHE HA 5.000 3.500 25.000 5.037 4.765 5.424 . 0 0 "[ . 1 . 2]" 2
4 1 5 LEU QB 1 11 PHE HA 5.000 3.500 25.000 4.915 4.669 5.311 . 0 0 "[ . 1 . 2]" 2
5 1 9 GLY QA 1 11 PHE QE 5.000 3.500 25.000 6.907 6.682 7.020 . 0 0 "[ . 1 . 2]" 2
6 1 9 GLY QA 1 11 PHE HZ 5.000 3.500 25.000 8.923 8.656 9.081 . 0 0 "[ . 1 . 2]" 2
7 1 6 LYS HA 1 11 PHE QE 5.000 3.500 25.000 7.380 6.900 7.672 . 0 0 "[ . 1 . 2]" 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 11
_Distance_constraint_stats_list.Viol_count 96
_Distance_constraint_stats_list.Viol_total 481.534
_Distance_constraint_stats_list.Viol_max 2.156
_Distance_constraint_stats_list.Viol_rms 0.3752
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1094
_Distance_constraint_stats_list.Viol_average_violations_only 0.2508
_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 ILE 3.388 0.255 16 0 "[ . 1 . 2]"
1 2 ARG 0.495 0.124 20 0 "[ . 1 . 2]"
1 3 GLU 2.133 0.177 16 0 "[ . 1 . 2]"
1 4 ASN 2.331 0.237 18 0 "[ . 1 . 2]"
1 5 LEU 3.870 0.255 16 0 "[ . 1 . 2]"
1 6 LYS 0.495 0.124 20 0 "[ . 1 . 2]"
1 7 ASP 2.133 0.177 16 0 "[ . 1 . 2]"
1 8 SER 17.578 2.156 20 7 "[ * * 1 .**-*+]"
1 9 GLY 0.482 0.131 7 0 "[ . 1 . 2]"
1 10 LEU 15.248 2.156 20 7 "[ * * 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 1 ILE O 1 5 LEU H 1.900 . 2.200 2.322 1.990 2.455 0.255 16 0 "[ . 1 . 2]" 3
2 1 1 ILE O 1 5 LEU N 2.900 2.500 3.300 3.265 2.947 3.377 0.077 13 0 "[ . 1 . 2]" 3
3 1 2 ARG O 1 6 LYS H 1.900 . 2.200 2.052 1.551 2.324 0.124 20 0 "[ . 1 . 2]" 3
4 1 2 ARG O 1 6 LYS N 2.900 2.500 3.300 2.951 2.500 3.270 . 0 0 "[ . 1 . 2]" 3
5 1 3 GLU O 1 7 ASP H 1.900 . 2.200 2.299 2.039 2.377 0.177 16 0 "[ . 1 . 2]" 3
6 1 3 GLU O 1 7 ASP N 2.900 2.500 3.300 3.135 2.956 3.226 . 0 0 "[ . 1 . 2]" 3
7 1 4 ASN O 1 8 SER H 1.900 . 2.200 2.269 1.725 2.437 0.237 18 0 "[ . 1 . 2]" 3
8 1 4 ASN O 1 8 SER N 2.900 2.500 3.300 3.179 2.635 3.371 0.071 18 0 "[ . 1 . 2]" 3
9 1 5 LEU O 1 9 GLY H 1.900 . 2.200 2.186 2.049 2.331 0.131 7 0 "[ . 1 . 2]" 3
10 1 5 LEU O 1 9 GLY N 2.900 2.500 3.300 3.077 2.948 3.186 . 0 0 "[ . 1 . 2]" 3
11 1 8 SER OG 1 10 LEU N 2.900 2.500 3.300 3.943 2.911 5.456 2.156 20 7 "[ * * 1 .**-*+]" 3
stop_
save_
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