NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396885 |
1sp2   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sp2
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 124
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 1.107
_Distance_constraint_stats_list.Viol_max 0.182
_Distance_constraint_stats_list.Viol_rms 0.0286
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0089
_Distance_constraint_stats_list.Viol_average_violations_only 0.0651
_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 PRO 0.000 0.000 . 0 "[ ]"
1 3 PHE 0.000 0.000 . 0 "[ ]"
1 4 MET 0.000 0.000 . 0 "[ ]"
1 5 CYS 0.075 0.054 1 0 "[ ]"
1 6 THR 0.057 0.057 1 0 "[ ]"
1 7 TRP 0.156 0.057 1 0 "[ ]"
1 8 SER 0.014 0.014 1 0 "[ ]"
1 9 TYR 0.000 0.000 . 0 "[ ]"
1 10 CYS 0.468 0.151 1 0 "[ ]"
1 11 GLY 0.220 0.151 1 0 "[ ]"
1 12 LYS 0.021 0.021 1 0 "[ ]"
1 13 ARG 0.000 0.000 . 0 "[ ]"
1 14 PHE 0.000 0.000 . 0 "[ ]"
1 15 THR 0.000 0.000 . 0 "[ ]"
1 16 ARG 0.093 0.093 1 0 "[ ]"
1 17 SER 0.149 0.093 1 0 "[ ]"
1 18 ASP 0.046 0.046 1 0 "[ ]"
1 19 GLU 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.010 0.010 1 0 "[ ]"
1 21 GLN 0.000 0.000 . 0 "[ ]"
1 22 ARG 0.000 0.000 . 0 "[ ]"
1 23 HIS 0.236 0.182 1 0 "[ ]"
1 24 LYS 0.182 0.182 1 0 "[ ]"
1 25 ARG 0.162 0.115 1 0 "[ ]"
1 26 THR 0.115 0.115 1 0 "[ ]"
1 27 HIS 0.164 0.108 1 0 "[ ]"
1 28 THR 0.047 0.047 1 0 "[ ]"
1 29 GLY 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 27 HIS H 1 28 THR H 2.579 2.180 2.978 2.254 2.254 2.254 . 0 0 "[ ]" 1
2 1 17 SER H 1 18 ASP H 3.717 2.888 4.546 2.842 2.842 2.842 0.046 1 0 "[ ]" 1
3 1 7 TRP HD1 1 27 HIS HE1 3.087 2.515 3.659 3.006 3.006 3.006 . 0 0 "[ ]" 1
4 1 7 TRP HD1 1 10 CYS H 3.789 2.928 4.650 4.683 4.683 4.683 0.033 1 0 "[ ]" 1
5 1 3 PHE QB 1 20 LEU QD 2.934 . 5.751 2.304 2.304 2.304 . 0 0 "[ ]" 1
6 1 5 CYS HB2 1 20 LEU MD2 3.018 . 5.064 2.106 2.106 2.106 . 0 0 "[ ]" 1
7 1 17 SER HA 1 20 LEU HG 2.936 2.419 3.453 3.463 3.463 3.463 0.010 1 0 "[ ]" 1
8 1 23 HIS HA 1 26 THR MG 3.634 . 5.926 4.698 4.698 4.698 . 0 0 "[ ]" 1
9 1 21 GLN HA 1 24 LYS QB 3.168 . 4.570 3.393 3.393 3.393 . 0 0 "[ ]" 1
10 1 5 CYS HB2 1 20 LEU HG 3.704 2.881 4.527 4.514 4.514 4.514 . 0 0 "[ ]" 1
11 1 14 PHE HB2 1 20 LEU HG 3.391 2.701 4.081 3.026 3.026 3.026 . 0 0 "[ ]" 1
12 1 18 ASP HA 1 21 GLN QG 3.900 2.187 5.613 3.907 3.907 3.907 . 0 0 "[ ]" 1
13 1 18 ASP HA 1 21 GLN QB 2.769 . 4.029 3.076 3.076 3.076 . 0 0 "[ ]" 1
14 1 7 TRP HB3 1 10 CYS HB2 3.005 2.463 3.547 2.541 2.541 2.541 . 0 0 "[ ]" 1
15 1 5 CYS HB3 1 23 HIS HD2 2.942 2.423 3.461 3.515 3.515 3.515 0.054 1 0 "[ ]" 1
16 1 20 LEU HA 1 23 HIS H 3.112 2.531 3.693 3.410 3.410 3.410 . 0 0 "[ ]" 1
17 1 25 ARG HA 1 26 THR H 2.910 2.402 3.297 3.412 3.412 3.412 0.115 1 0 "[ ]" 1
18 1 7 TRP HB3 1 8 SER H 3.533 2.784 4.282 3.224 3.224 3.224 . 0 0 "[ ]" 1
19 1 20 LEU QB 1 21 GLN H 2.868 . 4.162 3.025 3.025 3.025 . 0 0 "[ ]" 1
20 1 16 ARG QB 1 17 SER H 3.600 2.022 5.178 3.855 3.855 3.855 . 0 0 "[ ]" 1
21 1 16 ARG QG 1 17 SER H 3.037 . 4.390 2.683 2.683 2.683 . 0 0 "[ ]" 1
22 1 2 PRO QB 1 3 PHE H 3.306 2.133 4.762 3.144 3.144 3.144 . 0 0 "[ ]" 1
23 1 5 CYS HB2 1 23 HIS HD2 2.591 2.188 2.994 2.309 2.309 2.309 . 0 0 "[ ]" 1
24 1 19 GLU QB 1 20 LEU H 2.893 . 4.195 2.778 2.778 2.778 . 0 0 "[ ]" 1
25 1 24 LYS HA 1 25 ARG H 2.722 2.277 3.567 3.436 3.436 3.436 . 0 0 "[ ]" 1
26 1 19 GLU HA 1 20 LEU H 3.376 2.692 4.060 3.516 3.516 3.516 . 0 0 "[ ]" 1
27 1 26 THR HA 1 27 HIS H 2.972 2.442 3.502 3.290 3.290 3.290 . 0 0 "[ ]" 1
28 1 25 ARG HA 1 27 HIS H 3.271 2.629 3.913 3.613 3.613 3.613 . 0 0 "[ ]" 1
29 1 2 PRO HA 1 3 PHE QD 3.162 . 5.762 4.139 4.139 4.139 . 0 0 "[ ]" 1
30 1 3 PHE QD 1 15 THR HA 2.828 . 5.308 3.351 3.351 3.351 . 0 0 "[ ]" 1
31 1 13 ARG HA 1 14 PHE QD 3.026 . 5.575 3.438 3.438 3.438 . 0 0 "[ ]" 1
32 1 3 PHE QE 1 17 SER HA 2.817 . 5.293 4.385 4.385 4.385 . 0 0 "[ ]" 1
33 1 3 PHE QE 1 17 SER QB 2.833 . 6.044 2.316 2.316 2.316 . 0 0 "[ ]" 1
34 1 3 PHE QE 1 16 ARG HA 3.043 . 5.599 3.560 3.560 3.560 . 0 0 "[ ]" 1
35 1 7 TRP HZ2 1 27 HIS HB3 3.072 2.506 3.638 3.469 3.469 3.469 . 0 0 "[ ]" 1
36 1 27 HIS QB 1 28 THR H 3.324 . 4.253 2.819 2.819 2.819 . 0 0 "[ ]" 1
37 1 27 HIS HB3 1 28 THR H 3.324 2.661 3.987 3.293 3.293 3.293 . 0 0 "[ ]" 1
38 1 25 ARG HA 1 28 THR H 3.107 2.528 3.686 3.733 3.733 3.733 0.047 1 0 "[ ]" 1
39 1 14 PHE QB 1 16 ARG H 2.791 . 4.058 2.460 2.460 2.460 . 0 0 "[ ]" 1
40 1 15 THR HB 1 16 ARG H 2.942 . 4.261 3.938 3.938 3.938 . 0 0 "[ ]" 1
41 1 15 THR HA 1 16 ARG H 3.332 2.666 3.998 3.069 3.069 3.069 . 0 0 "[ ]" 1
42 1 7 TRP HB3 1 27 HIS HE1 3.258 2.621 3.895 3.012 3.012 3.012 . 0 0 "[ ]" 1
43 1 7 TRP HB2 1 27 HIS HE1 3.528 2.781 4.275 4.197 4.197 4.197 . 0 0 "[ ]" 1
44 1 10 CYS HB2 1 27 HIS HE1 2.717 2.274 3.160 2.166 2.166 2.166 0.108 1 0 "[ ]" 1
45 1 10 CYS HB3 1 27 HIS HE1 3.072 2.506 3.638 3.693 3.693 3.693 0.055 1 0 "[ ]" 1
46 1 5 CYS HB2 1 12 LYS H 3.305 2.650 3.960 3.981 3.981 3.981 0.021 1 0 "[ ]" 1
47 1 5 CYS HB3 1 12 LYS H 3.165 2.564 3.766 2.676 2.676 2.676 . 0 0 "[ ]" 1
48 1 28 THR HA 1 29 GLY H 2.746 2.294 3.198 2.577 2.577 2.577 . 0 0 "[ ]" 1
49 1 12 LYS HA 1 13 ARG H 2.331 2.005 2.657 2.213 2.213 2.213 . 0 0 "[ ]" 1
50 1 7 TRP HA 1 8 SER H 2.406 2.059 2.753 2.388 2.388 2.388 . 0 0 "[ ]" 1
51 1 18 ASP HA 1 21 GLN H 3.111 2.530 3.692 3.533 3.533 3.533 . 0 0 "[ ]" 1
52 1 9 TYR HA 1 10 CYS H 3.034 2.482 3.586 3.249 3.249 3.249 . 0 0 "[ ]" 1
53 1 20 LEU QD 1 21 GLN H 3.907 . 6.049 4.242 4.242 4.242 . 0 0 "[ ]" 1
54 1 28 THR HG1 1 29 GLY H 3.972 . 6.419 3.853 3.853 3.853 . 0 0 "[ ]" 1
55 1 10 CYS HB2 1 11 GLY H 2.880 2.382 3.378 3.426 3.426 3.426 0.048 1 0 "[ ]" 1
56 1 10 CYS HB3 1 11 GLY H 2.639 2.221 3.057 2.070 2.070 2.070 0.151 1 0 "[ ]" 1
57 1 8 SER QB 1 9 TYR H 3.110 . 4.490 2.944 2.944 2.944 . 0 0 "[ ]" 1
58 1 8 SER HA 1 9 TYR H 2.418 2.067 2.769 2.254 2.254 2.254 . 0 0 "[ ]" 1
59 1 8 SER HA 1 10 CYS H 3.563 2.801 4.325 3.224 3.224 3.224 . 0 0 "[ ]" 1
60 1 2 PRO HA 1 3 PHE H 2.588 2.186 2.990 2.261 2.261 2.261 . 0 0 "[ ]" 1
61 1 16 ARG HA 1 17 SER H 2.762 2.304 3.220 2.211 2.211 2.211 0.093 1 0 "[ ]" 1
62 1 5 CYS H 1 13 ARG HA 3.690 2.873 4.507 3.772 3.772 3.772 . 0 0 "[ ]" 1
63 1 4 MET HA 1 5 CYS H 2.839 2.355 3.323 2.378 2.378 2.378 . 0 0 "[ ]" 1
64 1 13 ARG HA 1 14 PHE H 2.901 2.396 3.406 2.405 2.405 2.405 . 0 0 "[ ]" 1
65 1 4 MET H 1 13 ARG HA 3.924 3.000 4.848 4.823 4.823 4.823 . 0 0 "[ ]" 1
66 1 6 THR HA 1 7 TRP H 2.955 2.431 3.479 2.374 2.374 2.374 0.057 1 0 "[ ]" 1
67 1 17 SER QB 1 18 ASP H 3.028 . 4.378 2.926 2.926 2.926 . 0 0 "[ ]" 1
68 1 21 GLN HA 1 24 LYS H 3.328 2.663 3.993 3.728 3.728 3.728 . 0 0 "[ ]" 1
69 1 23 HIS HB2 1 24 LYS H 3.447 2.734 4.160 3.836 3.836 3.836 . 0 0 "[ ]" 1
70 1 23 HIS HB3 1 24 LYS H 2.860 2.369 3.351 2.501 2.501 2.501 . 0 0 "[ ]" 1
71 1 17 SER HA 1 18 ASP H 3.482 2.755 4.209 3.489 3.489 3.489 . 0 0 "[ ]" 1
72 1 13 ARG QB 1 14 PHE H 3.005 . 4.347 2.517 2.517 2.517 . 0 0 "[ ]" 1
73 1 5 CYS H 1 20 LEU QD 3.158 . 5.256 2.892 2.892 2.892 . 0 0 "[ ]" 1
74 1 4 MET QG 1 5 CYS H 3.727 2.136 5.360 2.191 2.191 2.191 . 0 0 "[ ]" 1
75 1 14 PHE HB3 1 15 THR H 2.837 2.354 3.320 2.450 2.450 2.450 . 0 0 "[ ]" 1
76 1 7 TRP HB2 1 27 HIS HD2 3.115 2.533 3.697 3.275 3.275 3.275 . 0 0 "[ ]" 1
77 1 24 LYS HA 1 27 HIS HD2 2.450 2.090 2.810 2.777 2.777 2.777 . 0 0 "[ ]" 1
78 1 24 LYS H 1 25 ARG H 2.611 2.202 3.020 2.635 2.635 2.635 . 0 0 "[ ]" 1
79 1 23 HIS H 1 24 LYS H 2.851 2.363 3.339 2.446 2.446 2.446 . 0 0 "[ ]" 1
80 1 26 THR H 1 27 HIS H 2.663 2.238 3.088 2.377 2.377 2.377 . 0 0 "[ ]" 1
81 1 28 THR H 1 29 GLY H 2.780 2.316 3.244 3.230 3.230 3.230 . 0 0 "[ ]" 1
82 1 20 LEU H 1 21 GLN H 2.756 2.300 3.212 2.575 2.575 2.575 . 0 0 "[ ]" 1
83 1 21 GLN H 1 22 ARG H 2.993 2.456 3.530 2.793 2.793 2.793 . 0 0 "[ ]" 1
84 1 15 THR H 1 16 ARG H 2.774 2.312 3.236 2.588 2.588 2.588 . 0 0 "[ ]" 1
85 1 17 SER H 1 21 GLN QE 3.143 . 4.936 4.453 4.453 4.453 . 0 0 "[ ]" 1
86 1 10 CYS H 1 11 GLY H 2.690 2.256 3.124 3.145 3.145 3.145 0.021 1 0 "[ ]" 1
87 1 11 GLY H 1 12 LYS H 2.989 2.453 3.525 2.814 2.814 2.814 . 0 0 "[ ]" 1
88 1 7 TRP HD1 1 8 SER H 3.399 2.706 4.092 2.692 2.692 2.692 0.014 1 0 "[ ]" 1
89 1 14 PHE HB2 1 15 THR H 3.282 2.636 3.928 3.432 3.432 3.432 . 0 0 "[ ]" 1
90 1 20 LEU QD 1 24 LYS H 3.692 . 6.010 3.812 3.812 3.812 . 0 0 "[ ]" 1
91 1 24 LYS QB 1 27 HIS HD2 3.596 2.020 5.036 4.405 4.405 4.405 . 0 0 "[ ]" 1
92 1 20 LEU QD 1 23 HIS HD2 2.964 . 4.991 2.705 2.705 2.705 . 0 0 "[ ]" 1
93 1 3 PHE QD 1 20 LEU QD 2.980 . 7.012 2.839 2.839 2.839 . 0 0 "[ ]" 1
94 1 14 PHE QD 1 20 LEU QD 2.980 . 7.012 2.429 2.429 2.429 . 0 0 "[ ]" 1
95 1 14 PHE QD 1 20 LEU HG 2.740 . 5.190 1.937 1.937 1.937 . 0 0 "[ ]" 1
96 1 14 PHE QE 1 20 LEU QD 3.070 . 7.135 1.874 1.874 1.874 . 0 0 "[ ]" 1
97 1 14 PHE QE 1 20 LEU HG 2.713 . 5.155 3.176 3.176 3.176 . 0 0 "[ ]" 1
98 1 14 PHE HZ 1 23 HIS QB 2.939 . 4.257 3.597 3.597 3.597 . 0 0 "[ ]" 1
99 1 5 CYS HB3 1 14 PHE QE 3.221 . 5.843 3.362 3.362 3.362 . 0 0 "[ ]" 1
100 1 5 CYS HB2 1 14 PHE QE 2.880 . 5.377 2.182 2.182 2.182 . 0 0 "[ ]" 1
101 1 14 PHE QE 1 20 LEU HA 2.962 . 5.488 3.762 3.762 3.762 . 0 0 "[ ]" 1
102 1 5 CYS H 1 14 PHE QE 3.612 . 6.395 3.026 3.026 3.026 . 0 0 "[ ]" 1
103 1 16 ARG QG 1 19 GLU H 2.939 . 4.257 3.608 3.608 3.608 . 0 0 "[ ]" 1
104 1 14 PHE QD 1 20 LEU HA 2.965 . 5.492 4.014 4.014 4.014 . 0 0 "[ ]" 1
105 1 14 PHE QD 1 19 GLU QB 2.727 . 5.847 2.933 2.933 2.933 . 0 0 "[ ]" 1
106 1 12 LYS QG 1 14 PHE HZ 3.078 . 4.446 3.285 3.285 3.285 . 0 0 "[ ]" 1
107 1 12 LYS QD 1 14 PHE HZ 3.293 . 4.744 2.544 2.544 2.544 . 0 0 "[ ]" 1
108 1 24 LYS HA 1 27 HIS H 3.327 2.663 3.991 3.556 3.556 3.556 . 0 0 "[ ]" 1
109 1 22 ARG HA 1 25 ARG H 3.438 2.729 4.147 3.594 3.594 3.594 . 0 0 "[ ]" 1
110 1 14 PHE HZ 1 23 HIS HE1 3.312 2.654 3.970 3.809 3.809 3.809 . 0 0 "[ ]" 1
111 1 14 PHE QE 1 23 HIS HE1 3.387 . 6.075 4.828 4.828 4.828 . 0 0 "[ ]" 1
112 1 23 HIS HD2 1 27 HIS HD2 3.044 2.488 3.600 2.958 2.958 2.958 . 0 0 "[ ]" 1
113 1 4 MET H 1 20 LEU QD 3.692 . 6.010 2.855 2.855 2.855 . 0 0 "[ ]" 1
114 1 22 ARG H 1 23 HIS H 2.822 2.344 3.300 2.575 2.575 2.575 . 0 0 "[ ]" 1
115 1 19 GLU HA 1 22 ARG H 3.368 2.687 4.049 3.668 3.668 3.668 . 0 0 "[ ]" 1
116 1 23 HIS HA 1 26 THR H 3.368 2.687 4.049 3.519 3.519 3.519 . 0 0 "[ ]" 1
117 1 17 SER HA 1 20 LEU H 2.971 2.441 3.501 2.977 2.977 2.977 . 0 0 "[ ]" 1
118 1 23 HIS HB3 1 24 LYS HA 3.352 2.678 4.026 4.208 4.208 4.208 0.182 1 0 "[ ]" 1
119 1 14 PHE HB3 1 19 GLU QB 2.893 . 4.195 2.462 2.462 2.462 . 0 0 "[ ]" 1
120 1 14 PHE HB3 1 19 GLU QG 3.156 . 4.553 3.754 3.754 3.754 . 0 0 "[ ]" 1
121 1 5 CYS HA 1 20 LEU QD 2.622 . 4.534 1.930 1.930 1.930 . 0 0 "[ ]" 1
122 1 16 ARG QB 1 19 GLU H 2.662 . 3.887 3.012 3.012 3.012 . 0 0 "[ ]" 1
123 1 7 TRP HB3 1 10 CYS HB3 2.932 2.416 3.448 2.365 2.365 2.365 0.051 1 0 "[ ]" 1
124 1 7 TRP HB2 1 10 CYS HB3 3.079 2.510 3.648 3.489 3.489 3.489 . 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 10
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 0.009
_Distance_constraint_stats_list.Viol_max 0.004
_Distance_constraint_stats_list.Viol_rms 0.0015
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0030
_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 CYS 0.003 0.003 1 0 "[ ]"
1 10 CYS 0.004 0.004 1 0 "[ ]"
1 23 HIS 0.002 0.002 1 0 "[ ]"
1 27 HIS 0.000 0.000 . 0 "[ ]"
2 1 ZN 0.009 0.004 1 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 5 CYS SG 2 1 ZN ZN 2.300 2.250 2.350 2.247 2.247 2.247 0.003 1 0 "[ ]" 2
2 1 10 CYS SG 2 1 ZN ZN 2.300 2.250 2.350 2.246 2.246 2.246 0.004 1 0 "[ ]" 2
3 1 23 HIS NE2 2 1 ZN ZN 2.085 2.035 2.135 2.033 2.033 2.033 0.002 1 0 "[ ]" 2
4 1 27 HIS NE2 2 1 ZN ZN 2.085 2.035 2.135 2.124 2.124 2.124 . 0 0 "[ ]" 2
5 1 5 CYS SG 1 10 CYS SG 3.701 3.418 3.984 3.703 3.703 3.703 . 0 0 "[ ]" 2
6 1 23 HIS NE2 1 27 HIS NE2 3.354 3.098 3.610 3.353 3.353 3.353 . 0 0 "[ ]" 2
7 1 5 CYS SG 1 23 HIS NE2 3.530 3.261 3.799 3.540 3.540 3.540 . 0 0 "[ ]" 2
8 1 10 CYS SG 1 27 HIS NE2 3.530 3.261 3.799 3.541 3.541 3.541 . 0 0 "[ ]" 2
9 1 5 CYS SG 1 27 HIS NE2 3.530 3.261 3.799 3.528 3.528 3.528 . 0 0 "[ ]" 2
10 1 10 CYS SG 1 23 HIS NE2 3.530 3.261 3.799 3.525 3.525 3.525 . 0 0 "[ ]" 2
stop_
save_
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