NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396854 |
1sp1   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sp1
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 148
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 2.162
_Distance_constraint_stats_list.Viol_max 0.327
_Distance_constraint_stats_list.Viol_rms 0.0511
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0146
_Distance_constraint_stats_list.Viol_average_violations_only 0.1201
_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 LYS 0.258 0.258 1 0 "[ ]"
1 3 PHE 0.258 0.258 1 0 "[ ]"
1 4 ALA 0.000 0.000 . 0 "[ ]"
1 5 CYS 0.845 0.327 1 0 "[ ]"
1 6 PRO 0.000 0.000 . 0 "[ ]"
1 7 GLU 0.178 0.178 1 0 "[ ]"
1 8 CYS 0.505 0.327 1 0 "[ ]"
1 9 PRO 0.188 0.188 1 0 "[ ]"
1 10 LYS 0.357 0.188 1 0 "[ ]"
1 11 ARG 0.168 0.132 1 0 "[ ]"
1 12 PHE 0.054 0.054 1 0 "[ ]"
1 13 MET 0.054 0.054 1 0 "[ ]"
1 14 ARG 0.000 0.000 . 0 "[ ]"
1 15 SER 0.031 0.031 1 0 "[ ]"
1 16 ASP 0.000 0.000 . 0 "[ ]"
1 17 HIS 0.016 0.016 1 0 "[ ]"
1 18 LEU 0.031 0.031 1 0 "[ ]"
1 19 SER 0.000 0.000 . 0 "[ ]"
1 20 LYS 0.016 0.016 1 0 "[ ]"
1 21 HIS 0.518 0.232 1 0 "[ ]"
1 22 ILE 0.092 0.092 1 0 "[ ]"
1 23 LYS 0.270 0.174 1 0 "[ ]"
1 24 THR 0.244 0.174 1 0 "[ ]"
1 25 HIS 0.142 0.092 1 0 "[ ]"
1 26 GLN 0.076 0.050 1 0 "[ ]"
1 27 ASN 0.012 0.012 1 0 "[ ]"
1 28 LYS 0.012 0.012 1 0 "[ ]"
1 29 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 16 ASP H 1 17 HIS H 2.821 2.343 3.299 2.994 2.994 2.994 . 0 0 "[ ]" 1
2 1 15 SER HA 1 16 ASP H 3.708 2.883 4.533 3.478 3.478 3.478 . 0 0 "[ ]" 1
3 1 15 SER QB 1 16 ASP H 3.611 2.028 5.194 3.607 3.607 3.607 . 0 0 "[ ]" 1
4 1 14 ARG HA 1 15 SER H 2.641 2.223 3.059 2.507 2.507 2.507 . 0 0 "[ ]" 1
5 1 13 MET HA 1 14 ARG H 3.382 2.696 4.068 2.820 2.820 2.820 . 0 0 "[ ]" 1
6 1 17 HIS HA 1 18 LEU H 3.258 2.621 3.895 3.506 3.506 3.506 . 0 0 "[ ]" 1
7 1 18 LEU HA 1 19 SER H 3.406 2.710 4.102 3.558 3.558 3.558 . 0 0 "[ ]" 1
8 1 18 LEU H 1 19 SER H 2.743 2.292 3.194 2.603 2.603 2.603 . 0 0 "[ ]" 1
9 1 19 SER H 1 20 LYS H 2.838 2.355 3.321 2.761 2.761 2.761 . 0 0 "[ ]" 1
10 1 10 LYS HA 1 11 ARG H 2.342 2.013 2.671 2.708 2.708 2.708 0.037 1 0 "[ ]" 1
11 1 19 SER QB 1 20 LYS H 3.002 . 4.343 2.277 2.277 2.277 . 0 0 "[ ]" 1
12 1 16 ASP HA 1 19 SER H 3.005 2.463 3.547 3.542 3.542 3.542 . 0 0 "[ ]" 1
13 1 17 HIS HA 1 20 LYS H 3.074 2.507 3.641 3.657 3.657 3.657 0.016 1 0 "[ ]" 1
14 1 20 LYS H 1 21 HIS H 3.153 2.556 3.750 2.908 2.908 2.908 . 0 0 "[ ]" 1
15 1 21 HIS H 1 22 ILE H 2.821 2.343 3.299 2.844 2.844 2.844 . 0 0 "[ ]" 1
16 1 22 ILE H 1 23 LYS H 2.765 2.306 3.224 2.674 2.674 2.674 . 0 0 "[ ]" 1
17 1 20 LYS HA 1 21 HIS H 3.214 2.594 3.834 3.558 3.558 3.558 . 0 0 "[ ]" 1
18 1 21 HIS HA 1 22 ILE H 3.142 2.550 3.734 3.582 3.582 3.582 . 0 0 "[ ]" 1
19 1 19 SER HA 1 22 ILE H 3.042 2.487 3.597 3.362 3.362 3.362 . 0 0 "[ ]" 1
20 1 18 LEU HA 1 21 HIS H 3.217 2.596 3.838 3.742 3.742 3.742 . 0 0 "[ ]" 1
21 1 23 LYS H 1 24 THR H 3.380 2.695 4.065 2.625 2.625 2.625 0.070 1 0 "[ ]" 1
22 1 23 LYS HA 1 24 THR H 2.840 2.356 3.324 3.498 3.498 3.498 0.174 1 0 "[ ]" 1
23 1 22 ILE HA 1 25 HIS H 3.516 2.774 4.258 3.265 3.265 3.265 . 0 0 "[ ]" 1
24 1 21 HIS HA 1 24 THR H 3.736 2.898 4.574 3.769 3.769 3.769 . 0 0 "[ ]" 1
25 1 28 LYS H 1 28 LYS HA 2.823 2.345 3.301 2.353 2.353 2.353 . 0 0 "[ ]" 1
26 1 28 LYS HA 1 29 LYS H 2.415 2.065 2.765 2.706 2.706 2.706 . 0 0 "[ ]" 1
27 1 11 ARG H 1 11 ARG HA 3.208 2.591 3.825 2.971 2.971 2.971 . 0 0 "[ ]" 1
28 1 24 THR H 1 25 HIS H 2.763 2.305 3.221 2.449 2.449 2.449 . 0 0 "[ ]" 1
29 1 25 HIS H 1 26 GLN H 2.860 2.369 3.351 2.392 2.392 2.392 . 0 0 "[ ]" 1
30 1 26 GLN H 1 27 ASN H 3.012 2.468 3.556 3.290 3.290 3.290 . 0 0 "[ ]" 1
31 1 7 GLU H 1 8 CYS H 2.530 2.146 2.914 2.592 2.592 2.592 . 0 0 "[ ]" 1
32 1 13 MET H 1 14 ARG H 3.253 2.618 3.888 2.651 2.651 2.651 . 0 0 "[ ]" 1
33 1 4 ALA MB 1 5 CYS H 3.122 2.537 3.707 2.998 2.998 2.998 . 0 0 "[ ]" 1
34 1 6 PRO HA 1 7 GLU H 3.652 2.852 4.452 3.422 3.422 3.422 . 0 0 "[ ]" 1
35 1 6 PRO QD 1 7 GLU H 3.340 . 4.810 2.689 2.689 2.689 . 0 0 "[ ]" 1
36 1 6 PRO QB 1 7 GLU H 2.737 . 3.987 3.359 3.359 3.359 . 0 0 "[ ]" 1
37 1 7 GLU HA 1 8 CYS H 2.906 2.399 3.413 3.591 3.591 3.591 0.178 1 0 "[ ]" 1
38 1 27 ASN HA 1 28 LYS H 2.614 2.204 3.024 2.192 2.192 2.192 0.012 1 0 "[ ]" 1
39 1 2 LYS HA 1 3 PHE H 2.543 2.155 2.931 2.813 2.813 2.813 . 0 0 "[ ]" 1
40 1 26 GLN HA 1 27 ASN H 2.551 2.161 2.941 2.540 2.540 2.540 . 0 0 "[ ]" 1
41 1 9 PRO HA 1 10 LYS H 3.355 2.680 4.030 2.492 2.492 2.492 0.188 1 0 "[ ]" 1
42 1 25 HIS HA 1 26 GLN H 2.904 2.398 3.410 3.460 3.460 3.460 0.050 1 0 "[ ]" 1
43 1 12 PHE QB 1 13 MET H 4.134 2.309 5.959 2.255 2.255 2.255 0.054 1 0 "[ ]" 1
44 1 22 ILE HA 1 24 THR H 3.474 2.750 4.198 3.863 3.863 3.863 . 0 0 "[ ]" 1
45 1 4 ALA HA 1 12 PHE H 4.140 3.111 5.169 4.237 4.237 4.237 . 0 0 "[ ]" 1
46 1 21 HIS HB2 1 22 ILE H 3.361 2.683 4.039 3.910 3.910 3.910 . 0 0 "[ ]" 1
47 1 21 HIS HB3 1 22 ILE H 3.018 2.471 3.565 2.534 2.534 2.534 . 0 0 "[ ]" 1
48 1 12 PHE HZ 1 21 HIS QB 3.028 . 4.378 3.973 3.973 3.973 . 0 0 "[ ]" 1
49 1 22 ILE HA 1 25 HIS HD2 2.411 2.062 2.760 2.097 2.097 2.097 . 0 0 "[ ]" 1
50 1 23 LYS HA 1 25 HIS H 3.144 2.551 3.737 3.730 3.730 3.730 . 0 0 "[ ]" 1
51 1 24 THR HA 1 25 HIS H 3.053 2.494 3.612 3.371 3.371 3.371 . 0 0 "[ ]" 1
52 1 22 ILE MD 1 25 HIS HD2 3.765 . 5.616 4.733 4.733 4.733 . 0 0 "[ ]" 1
53 1 22 ILE MG 1 25 HIS HD2 3.425 . 5.129 2.899 2.899 2.899 . 0 0 "[ ]" 1
54 1 22 ILE QG 1 25 HIS HD2 2.787 . 4.053 3.172 3.172 3.172 . 0 0 "[ ]" 1
55 1 22 ILE HB 1 25 HIS HD2 3.327 . 4.791 4.883 4.883 4.883 0.092 1 0 "[ ]" 1
56 1 7 GLU QB 1 25 HIS HD2 2.897 . 4.200 3.269 3.269 3.269 . 0 0 "[ ]" 1
57 1 7 GLU QB 1 8 CYS H 2.787 . 4.053 2.364 2.364 2.364 . 0 0 "[ ]" 1
58 1 7 GLU QB 1 25 HIS HE1 3.097 . 4.473 4.003 4.003 4.003 . 0 0 "[ ]" 1
59 1 10 LYS QB 1 12 PHE HZ 3.101 . 4.478 2.696 2.696 2.696 . 0 0 "[ ]" 1
60 1 10 LYS QG 1 12 PHE HZ 2.850 . 4.137 3.316 3.316 3.316 . 0 0 "[ ]" 1
61 1 10 LYS QD 1 12 PHE HZ 2.685 . 3.918 2.920 2.920 2.920 . 0 0 "[ ]" 1
62 1 10 LYS QG 1 11 ARG H 2.832 . 4.113 3.588 3.588 3.588 . 0 0 "[ ]" 1
63 1 10 LYS QB 1 11 ARG H 2.830 . 4.111 1.941 1.941 1.941 . 0 0 "[ ]" 1
64 1 10 LYS QD 1 11 ARG H 2.563 . 3.757 2.646 2.646 2.646 . 0 0 "[ ]" 1
65 1 10 LYS QB 1 12 PHE QE 2.901 . 6.206 1.890 1.890 1.890 . 0 0 "[ ]" 1
66 1 10 LYS QD 1 12 PHE QE 2.803 . 6.075 3.388 3.388 3.388 . 0 0 "[ ]" 1
67 1 12 PHE QD 1 18 LEU QB 3.275 . 6.719 3.517 3.517 3.517 . 0 0 "[ ]" 1
68 1 12 PHE QD 1 18 LEU HG 3.018 . 5.565 5.155 5.155 5.155 . 0 0 "[ ]" 1
69 1 12 PHE QD 1 18 LEU QD 2.987 . 7.022 2.608 2.608 2.608 . 0 0 "[ ]" 1
70 1 2 LYS QB 1 3 PHE QD 2.792 . 6.060 3.782 3.782 3.782 . 0 0 "[ ]" 1
71 1 3 PHE QE 1 15 SER HA 2.960 . 5.486 5.045 5.045 5.045 . 0 0 "[ ]" 1
72 1 3 PHE QE 1 15 SER QB 2.771 . 6.032 4.528 4.528 4.528 . 0 0 "[ ]" 1
73 1 3 PHE QD 1 15 SER H 3.379 . 6.064 5.537 5.537 5.537 . 0 0 "[ ]" 1
74 1 3 PHE QE 1 15 SER H 2.986 . 5.521 5.023 5.023 5.023 . 0 0 "[ ]" 1
75 1 3 PHE QD 1 13 MET HA 3.135 . 5.725 4.515 4.515 4.515 . 0 0 "[ ]" 1
76 1 2 LYS HA 1 3 PHE QD 3.128 . 5.715 4.456 4.456 4.456 . 0 0 "[ ]" 1
77 1 5 CYS H 1 21 HIS HD2 3.214 2.594 3.834 3.911 3.911 3.911 0.077 1 0 "[ ]" 1
78 1 5 CYS H 1 12 PHE QE 3.317 . 5.977 2.853 2.853 2.853 . 0 0 "[ ]" 1
79 1 5 CYS H 1 12 PHE QD 3.860 . 6.754 3.116 3.116 3.116 . 0 0 "[ ]" 1
80 1 22 ILE H 1 25 HIS HD2 4.025 3.053 4.997 4.579 4.579 4.579 . 0 0 "[ ]" 1
81 1 12 PHE HZ 1 21 HIS HD2 3.494 2.761 4.227 3.913 3.913 3.913 . 0 0 "[ ]" 1
82 1 21 HIS HD2 1 25 HIS HD2 3.241 2.611 3.871 3.365 3.365 3.365 . 0 0 "[ ]" 1
83 1 12 PHE HZ 1 21 HIS HE1 3.363 2.685 4.041 4.034 4.034 4.034 . 0 0 "[ ]" 1
84 1 12 PHE QE 1 21 HIS HD2 3.113 . 5.694 4.189 4.189 4.189 . 0 0 "[ ]" 1
85 1 10 LYS H 1 11 ARG H 3.500 2.765 4.235 4.367 4.367 4.367 0.132 1 0 "[ ]" 1
86 1 10 LYS H 1 12 PHE QE 3.944 . 6.877 3.807 3.807 3.807 . 0 0 "[ ]" 1
87 1 12 PHE QE 1 21 HIS HE1 3.385 . 6.072 5.003 5.003 5.003 . 0 0 "[ ]" 1
88 1 8 CYS QB 1 25 HIS HE1 2.571 . 3.768 3.068 3.068 3.068 . 0 0 "[ ]" 1
89 1 5 CYS HB3 1 21 HIS HD2 2.921 2.409 3.433 3.665 3.665 3.665 0.232 1 0 "[ ]" 1
90 1 5 CYS HB2 1 21 HIS HD2 2.760 2.303 3.217 2.094 2.094 2.094 0.209 1 0 "[ ]" 1
91 1 21 HIS HD2 1 22 ILE HA 2.938 2.420 3.456 3.066 3.066 3.066 . 0 0 "[ ]" 1
92 1 5 CYS HB2 1 8 CYS H 3.154 2.557 3.751 4.078 4.078 4.078 0.327 1 0 "[ ]" 1
93 1 5 CYS HB3 1 8 CYS H 2.830 2.350 3.310 2.717 2.717 2.717 . 0 0 "[ ]" 1
94 1 3 PHE QE 1 14 ARG HA 2.748 . 5.201 3.691 3.691 3.691 . 0 0 "[ ]" 1
95 1 22 ILE MD 1 23 LYS H 3.909 . 5.826 4.765 4.765 4.765 . 0 0 "[ ]" 1
96 1 22 ILE MG 1 23 LYS H 3.605 . 5.385 3.942 3.942 3.942 . 0 0 "[ ]" 1
97 1 22 ILE HA 1 23 LYS H 3.253 2.618 3.888 3.443 3.443 3.443 . 0 0 "[ ]" 1
98 1 5 CYS HB3 1 12 PHE QE 2.901 . 5.409 3.264 3.264 3.264 . 0 0 "[ ]" 1
99 1 12 PHE QE 1 21 HIS QB 3.353 . 6.828 3.289 3.289 3.289 . 0 0 "[ ]" 1
100 1 12 PHE QE 1 21 HIS HB2 3.353 . 6.028 3.525 3.525 3.525 . 0 0 "[ ]" 1
101 1 5 CYS HB2 1 12 PHE QE 3.050 . 5.608 3.308 3.308 3.308 . 0 0 "[ ]" 1
102 1 12 PHE QE 1 18 LEU HA 3.231 . 5.857 3.988 3.988 3.988 . 0 0 "[ ]" 1
103 1 12 PHE QD 1 18 LEU HA 2.716 . 5.159 3.328 3.328 3.328 . 0 0 "[ ]" 1
104 1 12 PHE QE 1 21 HIS HB3 3.221 . 5.844 3.938 3.938 3.938 . 0 0 "[ ]" 1
105 1 20 LYS QB 1 21 HIS H 2.918 . 4.229 2.697 2.697 2.697 . 0 0 "[ ]" 1
106 1 20 LYS QG 1 21 HIS H 3.482 . 5.010 4.402 4.402 4.402 . 0 0 "[ ]" 1
107 1 14 ARG QG 1 16 ASP H 3.123 . 4.508 2.499 2.499 2.499 . 0 0 "[ ]" 1
108 1 14 ARG QG 1 15 SER H 3.180 . 4.587 2.208 2.208 2.208 . 0 0 "[ ]" 1
109 1 25 HIS QB 1 26 GLN H 3.081 2.511 3.651 3.017 3.017 3.017 . 0 0 "[ ]" 1
110 1 8 CYS QB 1 9 PRO QD 3.171 . 5.016 2.318 2.318 2.318 . 0 0 "[ ]" 1
111 1 16 ASP HA 1 19 SER QB 3.192 . 4.603 3.081 3.081 3.081 . 0 0 "[ ]" 1
112 1 15 SER HA 1 18 LEU HG 2.969 2.440 3.498 3.529 3.529 3.529 0.031 1 0 "[ ]" 1
113 1 15 SER HA 1 18 LEU QD 3.310 . 5.467 2.837 2.837 2.837 . 0 0 "[ ]" 1
114 1 5 CYS HB3 1 18 LEU QD 3.681 . 5.994 3.954 3.954 3.954 . 0 0 "[ ]" 1
115 1 19 SER HA 1 22 ILE HB 2.888 . 4.188 3.055 3.055 3.055 . 0 0 "[ ]" 1
116 1 19 SER HA 1 22 ILE MD 3.180 . 4.788 2.409 2.409 2.409 . 0 0 "[ ]" 1
117 1 21 HIS HA 1 24 THR HG1 2.792 . 4.060 2.674 2.674 2.674 . 0 0 "[ ]" 1
118 1 18 LEU HA 1 21 HIS HB3 2.866 2.373 3.359 2.952 2.952 2.952 . 0 0 "[ ]" 1
119 1 15 SER HA 1 18 LEU QB 2.771 . 4.032 2.217 2.217 2.217 . 0 0 "[ ]" 1
120 1 18 LEU HA 1 21 HIS HB2 3.712 2.885 4.539 4.010 4.010 4.010 . 0 0 "[ ]" 1
121 1 21 HIS HD2 1 22 ILE QG 2.775 . 4.037 2.061 2.061 2.061 . 0 0 "[ ]" 1
122 1 21 HIS HD2 1 22 ILE MD 3.652 2.852 4.452 3.638 3.638 3.638 . 0 0 "[ ]" 1
123 1 11 ARG QB 1 12 PHE H 2.568 . 3.764 3.008 3.008 3.008 . 0 0 "[ ]" 1
124 1 15 SER HA 1 18 LEU H 3.187 2.578 3.796 3.789 3.789 3.789 . 0 0 "[ ]" 1
125 1 15 SER HA 1 19 SER H 3.177 2.571 3.783 3.690 3.690 3.690 . 0 0 "[ ]" 1
126 1 10 LYS QE 1 11 ARG H 3.076 . 4.444 1.968 1.968 1.968 . 0 0 "[ ]" 1
127 1 5 CYS HB3 1 10 LYS H 3.645 2.848 4.442 3.888 3.888 3.888 . 0 0 "[ ]" 1
128 1 9 PRO QB 1 10 LYS H 3.743 2.102 5.384 3.920 3.920 3.920 . 0 0 "[ ]" 1
129 1 9 PRO QD 1 10 LYS H 3.677 2.066 5.288 4.497 4.497 4.497 . 0 0 "[ ]" 1
130 1 27 ASN QB 1 28 LYS H 3.250 . 4.684 3.724 3.724 3.724 . 0 0 "[ ]" 1
131 1 5 CYS H 1 18 LEU QD 3.610 . 5.892 1.838 1.838 1.838 . 0 0 "[ ]" 1
132 1 5 CYS H 1 22 ILE QG 2.657 . 3.881 3.601 3.601 3.601 . 0 0 "[ ]" 1
133 1 26 GLN QB 1 27 ASN H 3.168 . 4.127 3.922 3.922 3.922 . 0 0 "[ ]" 1
134 1 18 LEU QB 1 19 SER H 2.777 . 4.040 2.663 2.663 2.663 . 0 0 "[ ]" 1
135 1 7 GLU QG 1 8 CYS H 2.946 . 4.256 3.608 3.608 3.608 . 0 0 "[ ]" 1
136 1 23 LYS HA 1 26 GLN H 3.128 2.541 3.715 3.741 3.741 3.741 0.026 1 0 "[ ]" 1
137 1 24 THR HA 1 26 GLN H 3.494 2.761 4.227 3.773 3.773 3.773 . 0 0 "[ ]" 1
138 1 22 ILE HB 1 23 LYS H 3.371 . 4.853 3.137 3.137 3.137 . 0 0 "[ ]" 1
139 1 24 THR MG 1 25 HIS H 3.797 2.932 4.662 3.789 3.789 3.789 . 0 0 "[ ]" 1
140 1 2 LYS QB 1 3 PHE H 2.639 2.221 3.057 1.963 1.963 1.963 0.258 1 0 "[ ]" 1
141 1 2 LYS QB 1 3 PHE QE 2.776 . 6.038 4.002 4.002 4.002 . 0 0 "[ ]" 1
142 1 2 LYS QD 1 3 PHE QE 3.097 . 6.472 4.748 4.748 4.748 . 0 0 "[ ]" 1
143 1 2 LYS QD 1 3 PHE QD 3.171 . 6.574 5.219 5.219 5.219 . 0 0 "[ ]" 1
144 1 18 LEU HG 1 19 SER H 3.367 2.687 4.047 3.285 3.285 3.285 . 0 0 "[ ]" 1
145 1 3 PHE QD 1 18 LEU QB 3.440 . 6.950 3.734 3.734 3.734 . 0 0 "[ ]" 1
146 1 4 ALA H 1 18 LEU QD 2.894 . 4.896 2.529 2.529 2.529 . 0 0 "[ ]" 1
147 1 3 PHE QD 1 18 LEU QD 2.735 . 6.684 2.011 2.011 2.011 . 0 0 "[ ]" 1
148 1 3 PHE QB 1 18 LEU QD 2.461 . 5.124 2.013 2.013 2.013 . 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 2
_Distance_constraint_stats_list.Viol_total 0.011
_Distance_constraint_stats_list.Viol_max 0.007
_Distance_constraint_stats_list.Viol_rms 0.0025
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0054
_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 0.000 0.000 . 0 "[ ]"
1 8 CYS 0.004 0.004 1 0 "[ ]"
1 21 HIS 0.007 0.007 1 0 "[ ]"
1 25 HIS 0.000 0.000 . 0 "[ ]"
2 1 ZN 0.011 0.007 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 2.268 2.268 2.268 . 0 0 "[ ]" 2
2 1 8 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 21 HIS NE2 2 1 ZN ZN 2.085 2.035 2.135 2.028 2.028 2.028 0.007 1 0 "[ ]" 2
4 1 25 HIS NE2 2 1 ZN ZN 2.085 2.035 2.135 2.100 2.100 2.100 . 0 0 "[ ]" 2
5 1 5 CYS SG 1 8 CYS SG 3.701 3.418 3.984 3.697 3.697 3.697 . 0 0 "[ ]" 2
6 1 21 HIS NE2 1 25 HIS NE2 3.354 3.098 3.610 3.352 3.352 3.352 . 0 0 "[ ]" 2
7 1 5 CYS SG 1 21 HIS NE2 3.530 3.261 3.799 3.548 3.548 3.548 . 0 0 "[ ]" 2
8 1 8 CYS SG 1 25 HIS NE2 3.530 3.261 3.799 3.547 3.547 3.547 . 0 0 "[ ]" 2
9 1 5 CYS SG 1 25 HIS NE2 3.530 3.261 3.799 3.511 3.511 3.511 . 0 0 "[ ]" 2
10 1 8 CYS SG 1 21 HIS NE2 3.530 3.261 3.799 3.519 3.519 3.519 . 0 0 "[ ]" 2
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