NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
617034 |
5us3   |
30244 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5us3
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 137
_Distance_constraint_stats_list.Viol_count 400
_Distance_constraint_stats_list.Viol_total 553.843
_Distance_constraint_stats_list.Viol_max 0.488
_Distance_constraint_stats_list.Viol_rms 0.0988
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0499
_Distance_constraint_stats_list.Viol_average_violations_only 0.1538
_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 TYR 0.007 0.005 8 0 "[ . ]"
1 4 CYS 12.622 0.476 8 0 "[ . ]"
1 5 PRO 5.702 0.305 5 0 "[ . ]"
1 6 GLU 4.373 0.234 8 0 "[ . ]"
1 7 CYS 5.857 0.222 1 0 "[ . ]"
1 8 PRO 2.289 0.222 1 0 "[ . ]"
1 9 LYS 14.563 0.488 6 0 "[ . ]"
1 10 MMO 7.531 0.488 6 0 "[ . ]"
1 11 PHE 16.900 0.482 1 0 "[ . ]"
1 13 ARG 2.081 0.252 4 0 "[ . ]"
1 14 SER 1.194 0.187 1 0 "[ . ]"
1 15 B3D 0.000 0.000 . 0 "[ . ]"
1 17 LEU 12.454 0.324 8 0 "[ . ]"
1 18 SER 0.744 0.113 8 0 "[ . ]"
1 19 B3K 0.054 0.016 4 0 "[ . ]"
1 20 HIS 13.219 0.406 9 0 "[ . ]"
1 21 ILE 9.608 0.406 9 0 "[ . ]"
1 23 THR 4.119 0.247 6 0 "[ . ]"
1 24 HIS 9.761 0.476 8 0 "[ . ]"
1 27 LYS 0.000 0.000 . 0 "[ . ]"
1 28 LYS 0.000 0.000 . 0 "[ . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 CYS HA 1 5 PRO QD 2.700 . 3.000 1.922 1.904 1.932 . 0 0 "[ . ]" 1
2 1 4 CYS HA 1 17 LEU QD 2.700 . 3.000 1.884 1.829 1.962 . 0 0 "[ . ]" 1
3 1 7 CYS QB 1 8 PRO QD 2.700 . 3.000 2.874 2.500 3.014 0.014 5 0 "[ . ]" 1
4 1 6 GLU H 1 7 CYS H 2.700 . 3.000 1.864 1.811 1.921 . 0 0 "[ . ]" 1
5 1 10 MMO HA 1 11 PHE H 2.700 . 3.000 2.088 2.028 2.120 . 0 0 "[ . ]" 1
6 1 17 LEU QD 1 20 HIS HD1 2.700 . 3.000 1.978 1.892 2.239 . 0 0 "[ . ]" 1
7 1 17 LEU HG 1 21 ILE MG 2.700 . 3.000 2.321 2.126 3.087 0.087 8 0 "[ . ]" 1
8 1 4 CYS HA 1 5 PRO QB 3.500 . 3.800 4.089 4.064 4.105 0.305 5 0 "[ . ]" 1
9 1 4 CYS HA 1 5 PRO QG 3.500 . 3.800 3.830 3.817 3.841 0.041 7 0 "[ . ]" 1
10 1 4 CYS HA 1 6 GLU H 3.500 . 3.800 4.009 3.966 4.034 0.234 8 0 "[ . ]" 1
11 1 4 CYS HA 1 20 HIS HD1 3.500 . 3.800 3.823 3.805 3.851 0.051 7 0 "[ . ]" 1
12 1 4 CYS HA 1 21 ILE MG 3.500 . 3.800 3.293 3.243 3.438 . 0 0 "[ . ]" 1
13 1 4 CYS QB 1 5 PRO QD 3.500 . 3.800 3.071 3.016 3.135 . 0 0 "[ . ]" 1
14 1 4 CYS QB 1 6 GLU H 3.500 . 3.800 3.904 3.889 3.959 0.159 1 0 "[ . ]" 1
15 1 4 CYS QB 1 7 CYS H 3.500 . 3.800 3.444 3.379 3.559 . 0 0 "[ . ]" 1
16 1 4 CYS QB 1 9 LYS H 3.500 . 3.800 2.720 2.496 2.792 . 0 0 "[ . ]" 1
17 1 4 CYS QB 1 11 PHE QE 3.500 . 3.800 3.564 3.451 3.638 . 0 0 "[ . ]" 1
18 1 4 CYS QB 1 11 PHE HZ 3.500 . 3.800 2.910 2.770 3.075 . 0 0 "[ . ]" 1
19 1 4 CYS QB 1 17 LEU QD 3.500 . 3.800 2.168 2.044 2.364 . 0 0 "[ . ]" 1
20 1 4 CYS QB 1 20 HIS HD1 3.500 . 3.800 3.265 3.208 3.314 . 0 0 "[ . ]" 1
21 1 4 CYS QB 1 21 ILE MG 3.500 . 3.800 3.825 3.763 3.913 0.113 8 0 "[ . ]" 1
22 1 5 PRO QD 1 6 GLU H 3.500 . 3.800 2.412 2.350 2.460 . 0 0 "[ . ]" 1
23 1 5 PRO QG 1 6 GLU H 3.500 . 3.800 2.314 2.255 2.384 . 0 0 "[ . ]" 1
24 1 5 PRO QG 1 7 CYS H 3.500 . 3.800 3.979 3.934 4.013 0.213 1 0 "[ . ]" 1
25 1 6 GLU HA 1 7 CYS H 3.500 . 3.800 3.422 3.377 3.454 . 0 0 "[ . ]" 1
26 1 6 GLU QB 1 7 CYS H 3.500 . 3.800 3.197 2.977 3.343 . 0 0 "[ . ]" 1
27 1 6 GLU QB 1 24 HIS HD1 3.500 . 3.800 2.218 2.006 2.332 . 0 0 "[ . ]" 1
28 1 6 GLU QG 1 7 CYS H 3.500 . 3.800 3.879 3.834 3.971 0.171 5 0 "[ . ]" 1
29 1 7 CYS QB 1 9 LYS H 3.500 . 3.800 3.920 3.897 3.945 0.145 8 0 "[ . ]" 1
30 1 8 PRO HA 1 9 LYS H 3.500 . 3.800 2.897 2.819 3.156 . 0 0 "[ . ]" 1
31 1 7 CYS H 1 8 PRO QD 3.500 . 3.800 3.908 3.856 4.022 0.222 1 0 "[ . ]" 1
32 1 8 PRO QD 1 9 LYS H 3.500 . 3.800 3.944 3.881 3.969 0.169 6 0 "[ . ]" 1
33 1 9 LYS QG 1 11 PHE QE 3.500 . 3.800 2.350 1.985 3.406 . 0 0 "[ . ]" 1
34 1 9 LYS QG 1 11 PHE HZ 3.500 . 3.800 3.507 3.076 3.880 0.080 5 0 "[ . ]" 1
35 1 10 MMO HA 1 11 PHE QD 3.500 . 3.800 3.761 3.442 3.836 0.036 6 0 "[ . ]" 1
36 1 10 MMO HA 1 11 PHE QE 3.500 . 3.800 3.879 3.734 3.934 0.134 2 0 "[ . ]" 1
37 1 9 LYS H 1 11 PHE QE 3.500 . 3.800 4.196 4.133 4.282 0.482 1 0 "[ . ]" 1
38 1 11 PHE QE 1 17 LEU H 3.500 . 3.800 3.908 3.860 3.977 0.177 5 0 "[ . ]" 1
39 1 11 PHE QE 1 20 HIS HD1 3.500 . 3.800 3.248 3.140 3.335 . 0 0 "[ . ]" 1
40 1 11 PHE HZ 1 20 HIS HD1 3.500 . 3.800 2.634 2.508 2.697 . 0 0 "[ . ]" 1
41 1 14 SER HA 1 17 LEU H 3.500 . 3.800 3.482 3.051 3.804 0.004 6 0 "[ . ]" 1
42 1 15 B3D HB 1 18 SER H 3.500 . 3.800 2.154 1.986 2.565 . 0 0 "[ . ]" 1
43 1 11 PHE QE 1 17 LEU HA 3.500 . 3.800 2.345 2.267 2.399 . 0 0 "[ . ]" 1
44 1 17 LEU HA 1 20 HIS HA 3.500 . 3.800 4.038 3.927 4.066 0.266 6 0 "[ . ]" 1
45 1 17 LEU HA 1 20 HIS H 3.500 . 3.800 2.658 2.499 2.781 . 0 0 "[ . ]" 1
46 1 17 LEU QB 1 18 SER H 3.500 . 3.800 2.752 2.704 2.801 . 0 0 "[ . ]" 1
47 1 5 PRO QD 1 17 LEU QD 3.500 . 3.800 2.090 2.025 2.164 . 0 0 "[ . ]" 1
48 1 10 MMO HA 1 17 LEU QD 3.500 . 3.800 3.971 3.456 4.078 0.278 2 0 "[ . ]" 1
49 1 11 PHE QD 1 17 LEU QD 3.500 . 3.800 3.601 2.978 3.756 . 0 0 "[ . ]" 1
50 1 11 PHE QE 1 17 LEU QD 3.500 . 3.800 2.087 1.966 2.350 . 0 0 "[ . ]" 1
51 1 14 SER HA 1 17 LEU QD 3.500 . 3.800 2.668 2.323 3.148 . 0 0 "[ . ]" 1
52 1 17 LEU QD 1 18 SER H 3.500 . 3.800 3.825 3.686 3.855 0.055 1 0 "[ . ]" 1
53 1 17 LEU QD 1 20 HIS QB 3.500 . 3.800 1.999 1.900 2.569 . 0 0 "[ . ]" 1
54 1 17 LEU QD 1 20 HIS H 3.500 . 3.800 4.088 4.069 4.124 0.324 8 0 "[ . ]" 1
55 1 17 LEU QD 1 21 ILE HB 3.500 . 3.800 4.077 3.890 4.122 0.322 9 0 "[ . ]" 1
56 1 17 LEU H 1 18 SER H 3.500 . 3.800 2.562 2.453 2.615 . 0 0 "[ . ]" 1
57 1 19 B3K HB 1 20 HIS H 3.500 . 3.800 3.795 3.707 3.816 0.016 4 0 "[ . ]" 1
58 1 20 HIS HA 1 21 ILE H 3.500 . 3.800 3.525 3.520 3.531 . 0 0 "[ . ]" 1
59 1 20 HIS HA 1 23 THR H 3.500 . 3.800 3.727 3.652 3.767 . 0 0 "[ . ]" 1
60 1 11 PHE QE 1 20 HIS QB 3.500 . 3.800 2.625 2.458 2.726 . 0 0 "[ . ]" 1
61 1 11 PHE HZ 1 20 HIS QB 3.500 . 3.800 3.237 3.188 3.353 . 0 0 "[ . ]" 1
62 1 17 LEU HA 1 20 HIS QB 3.500 . 3.800 1.520 1.504 1.532 0.096 8 0 "[ . ]" 1
63 1 17 LEU H 1 20 HIS QB 3.500 . 3.800 3.922 3.875 3.941 0.141 3 0 "[ . ]" 1
64 1 20 HIS QB 1 21 ILE H 3.500 . 3.800 2.504 2.451 2.539 . 0 0 "[ . ]" 1
65 1 20 HIS HD1 1 21 ILE H 3.500 . 3.800 3.556 3.508 3.577 . 0 0 "[ . ]" 1
66 1 20 HIS H 1 21 ILE H 3.500 . 3.800 2.810 2.717 2.842 . 0 0 "[ . ]" 1
67 1 20 HIS HD1 1 21 ILE HB 3.500 . 3.800 4.179 4.155 4.206 0.406 9 0 "[ . ]" 1
68 1 5 PRO QD 1 21 ILE MG 3.500 . 3.800 2.103 2.053 2.207 . 0 0 "[ . ]" 1
69 1 5 PRO QG 1 21 ILE MG 3.500 . 3.800 2.511 2.391 2.625 . 0 0 "[ . ]" 1
70 1 20 HIS HD1 1 21 ILE MG 3.500 . 3.800 1.833 1.760 1.874 . 0 0 "[ . ]" 1
71 1 21 ILE MG 1 24 HIS QB 3.500 . 3.800 2.826 2.795 2.856 . 0 0 "[ . ]" 1
72 1 23 THR HA 1 24 HIS H 3.500 . 3.800 3.573 3.566 3.578 . 0 0 "[ . ]" 1
73 1 23 THR HB 1 24 HIS H 3.500 . 3.800 2.600 2.575 2.620 . 0 0 "[ . ]" 1
74 1 20 HIS HA 1 23 THR MG 3.500 . 3.800 3.828 3.816 3.862 0.062 9 0 "[ . ]" 1
75 1 23 THR MG 1 24 HIS H 3.500 . 3.800 3.790 3.758 3.803 0.003 4 0 "[ . ]" 1
76 1 23 THR H 1 24 HIS H 3.500 . 3.800 2.281 2.272 2.287 . 0 0 "[ . ]" 1
77 1 23 THR H 1 24 HIS QB 3.500 . 3.800 4.032 4.014 4.047 0.247 6 0 "[ . ]" 1
78 1 20 HIS HD1 1 24 HIS HD1 3.500 . 3.800 2.139 2.095 2.202 . 0 0 "[ . ]" 1
79 1 21 ILE HB 1 24 HIS HD1 3.500 . 3.800 3.510 3.433 3.591 . 0 0 "[ . ]" 1
80 1 21 ILE MG 1 24 HIS HD1 3.500 . 3.800 2.117 2.028 2.169 . 0 0 "[ . ]" 1
81 1 21 ILE H 1 24 HIS HD1 3.500 . 3.800 3.969 3.955 3.987 0.187 1 0 "[ . ]" 1
82 1 27 LYS HA 1 28 LYS H 3.500 . 3.800 2.813 2.195 3.551 . 0 0 "[ . ]" 1
83 1 9 LYS HA 1 11 PHE HZ 4.500 . 4.800 5.123 4.895 5.202 0.402 4 0 "[ . ]" 1
84 1 4 CYS HA 1 7 CYS H 4.500 . 4.800 4.637 4.600 4.686 . 0 0 "[ . ]" 1
85 1 4 CYS HA 1 24 HIS HD1 4.500 . 4.800 5.221 5.208 5.276 0.476 8 0 "[ . ]" 1
86 1 4 CYS QB 1 9 LYS HA 4.500 . 4.800 4.727 4.218 4.891 0.091 5 0 "[ . ]" 1
87 1 4 CYS QB 1 11 PHE QD 4.500 . 4.800 5.023 4.896 5.074 0.274 4 0 "[ . ]" 1
88 1 5 PRO HA 1 7 CYS H 4.500 . 4.800 4.935 4.910 4.990 0.190 5 0 "[ . ]" 1
89 1 5 PRO QB 1 6 GLU H 4.500 . 4.800 3.523 3.503 3.549 . 0 0 "[ . ]" 1
90 1 5 PRO QD 1 7 CYS H 4.500 . 4.800 3.474 3.418 3.503 . 0 0 "[ . ]" 1
91 1 5 PRO QD 1 20 HIS HD1 4.500 . 4.800 3.193 3.091 3.300 . 0 0 "[ . ]" 1
92 1 5 PRO QD 1 24 HIS HD1 4.500 . 4.800 3.636 3.573 3.700 . 0 0 "[ . ]" 1
93 1 6 GLU HA 1 24 HIS HD1 4.500 . 4.800 4.894 4.868 4.915 0.115 7 0 "[ . ]" 1
94 1 7 CYS HA 1 8 PRO QB 4.500 . 4.800 4.577 4.481 4.614 . 0 0 "[ . ]" 1
95 1 4 CYS QB 1 7 CYS QB 4.500 . 4.800 4.828 4.797 4.889 0.089 1 0 "[ . ]" 1
96 1 6 GLU H 1 7 CYS QB 4.500 . 4.800 4.533 4.362 4.623 . 0 0 "[ . ]" 1
97 1 9 LYS HA 1 10 MMO HA 4.500 . 4.800 5.106 4.500 5.288 0.488 6 0 "[ . ]" 1
98 1 9 LYS HA 1 11 PHE QE 4.500 . 4.800 3.369 2.869 3.754 . 0 0 "[ . ]" 1
99 1 9 LYS QG 1 20 HIS HD1 4.500 . 4.800 3.419 3.148 4.128 . 0 0 "[ . ]" 1
100 1 9 LYS H 1 10 MMO HA 4.500 . 4.800 4.951 4.923 5.026 0.226 8 0 "[ . ]" 1
101 1 10 MMO HA 1 11 PHE HA 4.500 . 4.800 4.373 4.357 4.404 . 0 0 "[ . ]" 1
102 1 11 PHE QE 1 13 ARG H 4.500 . 4.800 5.023 4.987 5.052 0.252 4 0 "[ . ]" 1
103 1 9 LYS H 1 11 PHE HZ 4.500 . 4.800 4.635 4.238 5.040 0.240 8 0 "[ . ]" 1
104 1 2 TYR QE 1 13 ARG HA 4.500 . 4.800 4.282 3.657 4.805 0.005 8 0 "[ . ]" 1
105 1 13 ARG QD 1 14 SER H 4.500 . 4.800 4.434 3.105 4.843 0.043 1 0 "[ . ]" 1
106 1 11 PHE QD 1 14 SER HA 4.500 . 4.800 4.925 4.872 4.987 0.187 1 0 "[ . ]" 1
107 1 14 SER HA 1 18 SER H 4.500 . 4.800 4.115 3.641 4.231 . 0 0 "[ . ]" 1
108 1 15 B3D HB 1 17 LEU H 4.500 . 4.800 3.669 3.477 3.825 . 0 0 "[ . ]" 1
109 1 11 PHE HZ 1 17 LEU HA 4.500 . 4.800 4.124 4.014 4.184 . 0 0 "[ . ]" 1
110 1 17 LEU HA 1 18 SER H 4.500 . 4.800 3.544 3.491 3.559 . 0 0 "[ . ]" 1
111 1 11 PHE QD 1 17 LEU QB 4.500 . 4.800 2.872 2.526 3.046 . 0 0 "[ . ]" 1
112 1 11 PHE H 1 17 LEU QD 4.500 . 4.800 4.365 3.250 4.647 . 0 0 "[ . ]" 1
113 1 11 PHE HZ 1 17 LEU QD 4.500 . 4.800 2.734 2.610 2.922 . 0 0 "[ . ]" 1
114 1 17 LEU QD 1 18 SER HA 4.500 . 4.800 3.981 3.372 4.088 . 0 0 "[ . ]" 1
115 1 17 LEU HG 1 18 SER H 4.500 . 4.800 3.847 3.616 4.910 0.110 8 0 "[ . ]" 1
116 1 17 LEU H 1 20 HIS H 4.500 . 4.800 4.254 4.154 4.292 . 0 0 "[ . ]" 1
117 1 19 B3K HB 1 21 ILE H 4.500 . 4.800 3.679 3.638 3.713 . 0 0 "[ . ]" 1
118 1 11 PHE QE 1 20 HIS HA 4.500 . 4.800 4.968 4.849 5.009 0.209 6 0 "[ . ]" 1
119 1 11 PHE HZ 1 20 HIS HA 4.500 . 4.800 4.936 4.892 4.978 0.178 5 0 "[ . ]" 1
120 1 21 ILE HB 1 23 THR H 4.500 . 4.800 4.899 4.867 4.919 0.119 1 0 "[ . ]" 1
121 1 6 GLU H 1 21 ILE MG 4.500 . 4.800 4.176 4.085 4.297 . 0 0 "[ . ]" 1
122 1 11 PHE QE 1 21 ILE MG 4.500 . 4.800 4.358 4.174 4.719 . 0 0 "[ . ]" 1
123 1 17 LEU HA 1 21 ILE MG 4.500 . 4.800 3.557 3.499 3.790 . 0 0 "[ . ]" 1
124 1 18 SER H 1 21 ILE MG 4.500 . 4.800 4.832 4.806 4.913 0.113 8 0 "[ . ]" 1
125 1 20 HIS QB 1 21 ILE MG 4.500 . 4.800 2.574 2.550 2.638 . 0 0 "[ . ]" 1
126 1 20 HIS H 1 21 ILE MG 4.500 . 4.800 4.290 4.243 4.337 . 0 0 "[ . ]" 1
127 1 21 ILE MG 1 24 HIS H 4.500 . 4.800 3.704 3.677 3.724 . 0 0 "[ . ]" 1
128 1 21 ILE H 1 23 THR H 4.500 . 4.800 3.334 3.314 3.355 . 0 0 "[ . ]" 1
129 1 20 HIS HA 1 23 THR HB 4.500 . 4.800 2.977 2.952 3.001 . 0 0 "[ . ]" 1
130 1 21 ILE MG 1 24 HIS HA 4.500 . 4.800 4.870 4.809 4.905 0.105 3 0 "[ . ]" 1
131 1 23 THR MG 1 24 HIS HA 4.500 . 4.800 4.065 3.998 4.087 . 0 0 "[ . ]" 1
132 1 23 THR H 1 24 HIS HA 4.500 . 4.800 4.898 4.887 4.920 0.120 9 0 "[ . ]" 1
133 1 6 GLU QG 1 24 HIS HD1 4.500 . 4.800 2.124 1.836 3.112 . 0 0 "[ . ]" 1
134 1 6 GLU H 1 24 HIS HD1 4.500 . 4.800 3.991 3.899 4.168 . 0 0 "[ . ]" 1
135 1 17 LEU QD 1 24 HIS HD1 4.500 . 4.800 3.604 3.491 3.814 . 0 0 "[ . ]" 1
136 1 23 THR MG 1 24 HIS HD1 4.500 . 4.800 4.616 4.515 4.720 . 0 0 "[ . ]" 1
137 1 23 THR H 1 24 HIS HD1 4.500 . 4.800 4.413 4.376 4.473 . 0 0 "[ . ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 14
_Distance_constraint_stats_list.Viol_count 98
_Distance_constraint_stats_list.Viol_total 61.037
_Distance_constraint_stats_list.Viol_max 0.244
_Distance_constraint_stats_list.Viol_rms 0.0657
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0538
_Distance_constraint_stats_list.Viol_average_violations_only 0.0692
_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 14 SER 0.411 0.044 7 0 "[ . ]"
1 15 B3D 0.250 0.039 5 0 "[ . ]"
1 16 HIS 0.378 0.046 5 0 "[ . ]"
1 17 LEU 1.284 0.114 7 0 "[ . ]"
1 18 SER 0.414 0.044 7 0 "[ . ]"
1 19 B3K 2.627 0.244 8 0 "[ . ]"
1 20 HIS 1.280 0.113 9 0 "[ . ]"
1 21 ILE 1.284 0.114 7 0 "[ . ]"
1 22 B3K 1.180 0.156 3 0 "[ . ]"
1 23 THR 2.377 0.244 8 0 "[ . ]"
1 24 HIS 0.902 0.113 9 0 "[ . ]"
1 26 ASN 1.176 0.156 3 0 "[ . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 14 SER O 1 18 SER H 1.900 . 2.000 2.029 2.009 2.044 0.044 7 0 "[ . ]" 2
2 1 14 SER O 1 18 SER N 2.900 2.700 3.100 2.683 2.671 2.700 0.029 7 0 "[ . ]" 2
3 1 15 B3D O 1 19 B3K N 2.900 2.700 3.100 3.128 3.119 3.139 0.039 5 0 "[ . ]" 2
4 1 16 HIS O 1 20 HIS H 1.900 . 2.000 1.807 1.777 1.941 0.023 3 0 "[ . ]" 2
5 1 16 HIS O 1 20 HIS N 2.900 2.700 3.100 2.669 2.654 2.689 0.046 5 0 "[ . ]" 2
6 1 17 LEU O 1 21 ILE H 1.900 . 2.000 1.758 1.740 1.792 0.060 9 0 "[ . ]" 2
7 1 17 LEU O 1 21 ILE N 2.900 2.700 3.100 2.599 2.586 2.620 0.114 7 0 "[ . ]" 2
8 1 18 SER O 1 22 B3K N 2.900 2.700 3.100 2.738 2.696 2.789 0.004 1 0 "[ . ]" 2
9 1 19 B3K O 1 23 THR H 1.900 . 2.000 2.236 2.231 2.244 0.244 8 0 "[ . ]" 2
10 1 19 B3K O 1 23 THR N 2.900 2.700 3.100 2.672 2.667 2.679 0.033 8 0 "[ . ]" 2
11 1 20 HIS O 1 24 HIS H 1.900 . 2.000 2.100 2.094 2.113 0.113 9 0 "[ . ]" 2
12 1 20 HIS O 1 24 HIS N 2.900 2.700 3.100 2.856 2.849 2.870 . 0 0 "[ . ]" 2
13 1 22 B3K O 1 26 ASN H 1.900 . 2.000 2.131 2.054 2.156 0.156 3 0 "[ . ]" 2
14 1 22 B3K O 1 26 ASN N 2.900 2.700 3.100 3.051 2.946 3.080 . 0 0 "[ . ]" 2
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