NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
395954 |
1s6w   |
6085 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1s6w
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 111
_Distance_constraint_stats_list.Viol_count 139
_Distance_constraint_stats_list.Viol_total 119.937
_Distance_constraint_stats_list.Viol_max 0.134
_Distance_constraint_stats_list.Viol_rms 0.0127
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0027
_Distance_constraint_stats_list.Viol_average_violations_only 0.0431
_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 CYS 1.056 0.106 1 0 "[ . 1 . 2]"
1 3 ARG 0.603 0.071 10 0 "[ . 1 . 2]"
1 4 PHE 0.261 0.044 7 0 "[ . 1 . 2]"
1 5 CYS 0.568 0.086 9 0 "[ . 1 . 2]"
1 6 CYS 0.883 0.072 17 0 "[ . 1 . 2]"
1 7 ASN 0.143 0.124 7 0 "[ . 1 . 2]"
1 8 CYS 0.703 0.124 7 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASN 0.014 0.008 5 0 "[ . 1 . 2]"
1 12 MET 0.620 0.134 2 0 "[ . 1 . 2]"
1 13 SER 0.233 0.134 2 0 "[ . 1 . 2]"
1 14 GLY 1.401 0.102 6 0 "[ . 1 . 2]"
1 15 CYS 1.995 0.102 6 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 VAL 0.075 0.044 7 0 "[ . 1 . 2]"
1 18 CYS 0.281 0.071 10 0 "[ . 1 . 2]"
1 19 CYS 0.021 0.021 2 0 "[ . 1 . 2]"
1 20 ARG 1.924 0.106 1 0 "[ . 1 . 2]"
1 21 PHE 1.212 0.105 8 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 2 CYS HA 1 3 ARG H 3.120 . 3.120 2.361 2.223 2.423 . 0 0 "[ . 1 . 2]" 1
2 1 3 ARG HA 1 4 PHE H 2.950 . 2.950 2.358 2.293 2.400 . 0 0 "[ . 1 . 2]" 1
3 1 4 PHE HA 1 5 CYS H 3.300 . 3.300 2.249 2.213 2.288 . 0 0 "[ . 1 . 2]" 1
4 1 10 PRO HA 1 11 ASN H 2.950 . 2.950 2.726 2.613 2.844 . 0 0 "[ . 1 . 2]" 1
5 1 12 MET HA 1 13 SER H 3.120 . 3.120 2.289 2.218 2.506 . 0 0 "[ . 1 . 2]" 1
6 1 13 SER HA 1 14 GLY H 3.120 . 3.120 2.756 2.509 3.171 0.051 4 0 "[ . 1 . 2]" 1
7 1 14 GLY QA 1 15 CYS H 3.120 . 3.120 2.168 2.152 2.181 . 0 0 "[ . 1 . 2]" 1
8 1 15 CYS HA 1 16 GLY H 2.950 . 2.950 2.307 2.234 2.388 . 0 0 "[ . 1 . 2]" 1
9 1 16 GLY QA 1 17 VAL H 3.300 . 3.300 2.313 2.276 2.326 . 0 0 "[ . 1 . 2]" 1
10 1 17 VAL HA 1 18 CYS H 3.120 . 3.120 2.215 2.195 2.241 . 0 0 "[ . 1 . 2]" 1
11 1 18 CYS HA 1 19 CYS H 3.300 . 3.300 2.241 2.194 2.313 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS QB 1 3 ARG H . . 4.130 2.955 2.674 3.471 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG QB 1 4 PHE H 3.910 . 3.910 3.167 2.722 3.548 . 0 0 "[ . 1 . 2]" 1
14 1 5 CYS QB 1 6 CYS H 4.620 . 4.620 2.572 2.390 2.832 . 0 0 "[ . 1 . 2]" 1
15 1 7 ASN QB 1 8 CYS H 4.890 . 4.890 3.957 3.718 4.055 . 0 0 "[ . 1 . 2]" 1
16 1 10 PRO QB 1 11 ASN H 4.370 . 4.370 4.028 4.006 4.041 . 0 0 "[ . 1 . 2]" 1
17 1 11 ASN QB 1 12 MET H 4.620 . 4.620 3.607 2.328 4.055 . 0 0 "[ . 1 . 2]" 1
18 1 12 MET QB 1 13 SER H 4.370 . 4.370 3.656 2.442 4.054 . 0 0 "[ . 1 . 2]" 1
19 1 13 SER QB 1 14 GLY H 4.890 . 4.890 3.948 3.683 4.057 . 0 0 "[ . 1 . 2]" 1
20 1 15 CYS QB 1 16 GLY H . . 3.490 2.963 2.626 3.447 . 0 0 "[ . 1 . 2]" 1
21 1 18 CYS QB 1 19 CYS H 4.620 . 4.620 3.293 2.884 3.577 . 0 0 "[ . 1 . 2]" 1
22 1 3 ARG QG 1 4 PHE H . . 4.890 2.825 1.949 4.096 . 0 0 "[ . 1 . 2]" 1
23 1 12 MET QG 1 13 SER H 4.620 . 4.620 3.594 2.154 4.448 . 0 0 "[ . 1 . 2]" 1
24 1 17 VAL QG 1 18 CYS H . . 3.690 2.704 2.385 2.859 . 0 0 "[ . 1 . 2]" 1
25 1 17 VAL HB 1 18 CYS H 4.890 . 4.890 4.243 4.125 4.357 . 0 0 "[ . 1 . 2]" 1
26 1 18 CYS H 1 18 CYS QB . . 3.690 2.685 2.231 3.135 . 0 0 "[ . 1 . 2]" 1
27 1 5 CYS H 1 5 CYS QB 3.490 . 3.490 2.956 2.366 3.176 . 0 0 "[ . 1 . 2]" 1
28 1 15 CYS H 1 15 CYS QB . . 3.490 2.537 2.271 2.656 . 0 0 "[ . 1 . 2]" 1
29 1 13 SER H 1 13 SER QB 3.910 . 3.910 2.578 1.982 3.142 . 0 0 "[ . 1 . 2]" 1
30 1 17 VAL H 1 17 VAL HB 3.300 . 3.300 2.464 2.336 2.599 . 0 0 "[ . 1 . 2]" 1
31 1 8 CYS H 1 8 CYS QB 3.910 . 3.910 2.585 2.243 3.134 . 0 0 "[ . 1 . 2]" 1
32 1 12 MET H 1 12 MET QB 3.490 . 3.490 2.725 1.979 3.338 . 0 0 "[ . 1 . 2]" 1
33 1 3 ARG H 1 3 ARG QG . . 4.370 3.773 2.763 4.230 . 0 0 "[ . 1 . 2]" 1
34 1 12 MET H 1 12 MET QG 4.370 . 4.370 3.595 1.948 4.238 . 0 0 "[ . 1 . 2]" 1
35 1 17 VAL H 1 17 VAL QG 3.490 . 3.490 2.108 1.965 2.293 . 0 0 "[ . 1 . 2]" 1
36 1 2 CYS HA 1 19 CYS HA 3.490 . 3.490 2.267 1.937 2.671 . 0 0 "[ . 1 . 2]" 1
37 1 6 CYS HA 1 15 CYS HA 3.300 . 3.300 1.756 1.728 1.793 0.072 17 0 "[ . 1 . 2]" 1
38 1 4 PHE HA 1 17 VAL HA 4.370 . 4.370 2.301 1.756 2.637 0.044 7 0 "[ . 1 . 2]" 1
39 1 7 ASN HA 1 8 CYS HA 5.470 . 5.470 4.592 4.481 4.769 . 0 0 "[ . 1 . 2]" 1
40 1 5 CYS H 1 16 GLY H 3.490 . 3.490 2.789 2.693 2.987 . 0 0 "[ . 1 . 2]" 1
41 1 12 MET H 1 13 SER H 4.370 . 4.370 3.973 3.108 4.504 0.134 2 0 "[ . 1 . 2]" 1
42 1 12 MET H 1 14 GLY H 5.170 . 5.170 5.068 4.803 5.245 0.075 18 0 "[ . 1 . 2]" 1
43 1 11 ASN H 1 12 MET H 3.690 . 3.690 2.169 1.955 2.469 . 0 0 "[ . 1 . 2]" 1
44 1 13 SER H 1 14 GLY H 4.130 . 4.130 3.307 2.429 3.786 . 0 0 "[ . 1 . 2]" 1
45 1 17 VAL H 1 18 CYS H 4.890 . 4.890 4.564 4.527 4.618 . 0 0 "[ . 1 . 2]" 1
46 1 3 ARG H 1 18 CYS H 3.910 . 3.910 3.118 2.967 3.278 . 0 0 "[ . 1 . 2]" 1
47 1 3 ARG H 1 19 CYS H 5.500 . 5.500 4.738 4.462 4.903 . 0 0 "[ . 1 . 2]" 1
48 1 5 CYS H 1 18 CYS H 4.620 . 4.620 3.768 3.554 4.014 . 0 0 "[ . 1 . 2]" 1
49 1 14 GLY H 1 15 CYS H 3.910 . 3.910 3.947 3.748 4.012 0.102 6 0 "[ . 1 . 2]" 1
50 1 7 ASN H 1 8 CYS H 3.910 . 3.910 3.042 2.245 4.034 0.124 7 0 "[ . 1 . 2]" 1
51 1 4 PHE H 1 4 PHE QD 4.620 . 4.620 3.993 3.857 4.109 . 0 0 "[ . 1 . 2]" 1
52 1 4 PHE QD 1 16 GLY H 5.470 . 5.470 4.425 3.776 4.705 . 0 0 "[ . 1 . 2]" 1
53 1 4 PHE QD 1 17 VAL H 5.470 . 5.470 3.955 3.487 4.320 . 0 0 "[ . 1 . 2]" 1
54 1 4 PHE QE 1 16 GLY H 5.170 . 5.170 4.240 3.398 4.502 . 0 0 "[ . 1 . 2]" 1
55 1 4 PHE HZ 1 16 GLY H 5.170 . 5.170 4.772 4.375 5.049 . 0 0 "[ . 1 . 2]" 1
56 1 4 PHE QE 1 17 VAL H 5.170 . 5.170 3.334 2.855 3.706 . 0 0 "[ . 1 . 2]" 1
57 1 4 PHE HZ 1 15 CYS HA 5.470 . 5.470 5.368 5.002 5.512 0.042 8 0 "[ . 1 . 2]" 1
58 1 4 PHE QD 1 15 CYS HA 5.470 . 5.470 5.162 4.749 5.408 . 0 0 "[ . 1 . 2]" 1
59 1 4 PHE QD 1 17 VAL HB 5.170 . 5.170 4.250 2.297 4.987 . 0 0 "[ . 1 . 2]" 1
60 1 4 PHE QE 1 17 VAL HB 5.170 . 5.170 4.391 2.887 5.178 0.008 12 0 "[ . 1 . 2]" 1
61 1 4 PHE HA 1 4 PHE QD 3.910 . 3.910 2.216 1.915 2.855 . 0 0 "[ . 1 . 2]" 1
62 1 4 PHE QE 1 16 GLY QA . . 3.690 2.808 2.327 3.457 . 0 0 "[ . 1 . 2]" 1
63 1 4 PHE QE 1 15 CYS QB 4.890 . 4.890 2.077 1.782 2.319 0.018 13 0 "[ . 1 . 2]" 1
64 1 4 PHE HZ 1 15 CYS QB . . 3.690 3.196 2.610 3.702 0.012 5 0 "[ . 1 . 2]" 1
65 1 4 PHE QD 1 17 VAL QG . . 4.620 2.438 1.844 3.133 . 0 0 "[ . 1 . 2]" 1
66 1 4 PHE QE 1 17 VAL QG 5.170 . 5.170 2.508 1.800 3.752 . 0 0 "[ . 1 . 2]" 1
67 1 4 PHE HZ 1 17 VAL QG 5.470 . 5.470 4.454 3.824 5.482 0.012 8 0 "[ . 1 . 2]" 1
68 1 18 CYS QB 1 21 PHE QE 4.370 . 4.370 2.974 1.908 4.146 . 0 0 "[ . 1 . 2]" 1
69 1 19 CYS HA 1 21 PHE QE 5.470 . 5.470 2.997 2.153 3.829 . 0 0 "[ . 1 . 2]" 1
70 1 18 CYS HA 1 21 PHE QE 5.470 . 5.470 4.733 3.781 5.319 . 0 0 "[ . 1 . 2]" 1
71 1 20 ARG QB 1 21 PHE QE 5.470 . 5.470 5.260 4.802 5.573 0.103 17 0 "[ . 1 . 2]" 1
72 1 20 ARG QG 1 21 PHE QE 5.470 . 5.470 5.404 4.353 5.575 0.105 8 0 "[ . 1 . 2]" 1
73 1 12 MET HA 1 14 GLY H 4.370 . 4.370 4.219 3.665 4.417 0.047 17 0 "[ . 1 . 2]" 1
74 1 4 PHE HA 1 16 GLY H 5.170 . 5.170 4.461 4.313 4.661 . 0 0 "[ . 1 . 2]" 1
75 1 4 PHE HA 1 18 CYS H 4.130 . 4.130 3.000 2.813 3.261 . 0 0 "[ . 1 . 2]" 1
76 1 2 CYS HA 1 18 CYS H 5.470 . 5.470 4.973 4.457 5.299 . 0 0 "[ . 1 . 2]" 1
77 1 2 CYS HA 1 19 CYS H 5.170 . 5.170 4.869 4.448 5.191 0.021 2 0 "[ . 1 . 2]" 1
78 1 17 VAL H 1 18 CYS HA 5.470 . 5.470 5.319 5.209 5.383 . 0 0 "[ . 1 . 2]" 1
79 1 10 PRO HA 1 12 MET H 4.890 . 4.890 4.006 3.715 4.760 . 0 0 "[ . 1 . 2]" 1
80 1 6 CYS HA 1 16 GLY H 3.490 . 3.490 3.282 3.126 3.399 . 0 0 "[ . 1 . 2]" 1
81 1 6 CYS HA 1 15 CYS H 4.890 . 4.890 4.436 4.318 4.529 . 0 0 "[ . 1 . 2]" 1
82 1 3 ARG H 1 19 CYS HA 4.370 . 4.370 3.155 2.834 3.410 . 0 0 "[ . 1 . 2]" 1
83 1 2 CYS HA 1 20 ARG H 5.470 . 5.470 5.456 5.124 5.576 0.106 1 0 "[ . 1 . 2]" 1
84 1 19 CYS H 1 20 ARG HA 5.470 . 5.470 4.809 4.661 5.000 . 0 0 "[ . 1 . 2]" 1
85 1 12 MET QG 1 14 GLY H 4.890 . 4.890 3.548 2.238 4.921 0.031 12 0 "[ . 1 . 2]" 1
86 1 3 ARG H 1 17 VAL QG 4.370 . 4.370 3.646 3.131 4.006 . 0 0 "[ . 1 . 2]" 1
87 1 4 PHE H 1 17 VAL QG 5.170 . 5.170 4.568 3.929 5.030 . 0 0 "[ . 1 . 2]" 1
88 1 17 VAL QG 1 19 CYS H 4.890 . 4.890 4.335 3.950 4.764 . 0 0 "[ . 1 . 2]" 1
89 1 3 ARG QG 1 18 CYS H 5.470 . 5.470 5.340 4.986 5.541 0.071 10 0 "[ . 1 . 2]" 1
90 1 3 ARG QB 1 18 CYS H 5.470 . 5.470 4.065 3.887 4.382 . 0 0 "[ . 1 . 2]" 1
91 1 5 CYS QB 1 8 CYS H 5.470 . 5.470 5.090 3.997 5.521 0.051 5 0 "[ . 1 . 2]" 1
92 1 11 ASN H 1 12 MET QG 5.470 . 5.470 4.596 2.659 5.478 0.008 5 0 "[ . 1 . 2]" 1
93 1 2 CYS QB 1 17 VAL QG . . 4.130 2.342 1.882 2.944 . 0 0 "[ . 1 . 2]" 1
94 1 5 CYS QB 1 8 CYS QB 4.370 . 4.370 3.961 3.081 4.456 0.086 9 0 "[ . 1 . 2]" 1
95 1 9 CYS QB 1 10 PRO QD 4.620 . 4.620 2.426 2.155 2.771 . 0 0 "[ . 1 . 2]" 1
96 1 9 CYS HA 1 10 PRO QD 3.690 . 3.690 2.081 2.004 2.162 . 0 0 "[ . 1 . 2]" 1
97 1 9 CYS HA 1 10 PRO QG 4.890 . 4.890 4.001 3.915 4.088 . 0 0 "[ . 1 . 2]" 1
98 1 2 CYS HA 1 17 VAL QG 5.170 . 5.170 4.224 3.757 4.710 . 0 0 "[ . 1 . 2]" 1
99 1 17 VAL QG 1 19 CYS HA 5.470 . 5.470 4.590 4.410 4.908 . 0 0 "[ . 1 . 2]" 1
100 1 16 GLY QA 1 17 VAL QG 5.470 . 5.470 3.316 3.121 3.656 . 0 0 "[ . 1 . 2]" 1
101 1 3 ARG HA 1 17 VAL QG 5.470 . 5.470 4.354 3.529 4.885 . 0 0 "[ . 1 . 2]" 1
102 1 4 PHE HA 1 17 VAL QG 5.170 . 5.170 3.418 3.149 3.749 . 0 0 "[ . 1 . 2]" 1
103 1 6 CYS HA 1 15 CYS QB 4.890 . 4.890 3.511 3.240 3.800 . 0 0 "[ . 1 . 2]" 1
104 1 2 CYS QB 1 19 CYS HA 5.170 . 5.170 3.662 2.908 4.280 . 0 0 "[ . 1 . 2]" 1
105 1 6 CYS QB 1 15 CYS HA 5.470 . 5.470 3.403 3.128 3.892 . 0 0 "[ . 1 . 2]" 1
106 1 5 CYS QB 1 8 CYS HA 5.170 . 5.170 4.902 4.087 5.247 0.077 14 0 "[ . 1 . 2]" 1
107 1 5 CYS QB 1 7 ASN QB 4.370 . 4.370 4.081 3.862 4.373 0.003 18 0 "[ . 1 . 2]" 1
108 1 2 CYS H 1 3 ARG HA 4.890 . 4.890 4.860 4.682 4.960 0.070 4 0 "[ . 1 . 2]" 1
109 1 3 ARG H 1 18 CYS QB 5.470 . 5.470 3.807 3.100 4.817 . 0 0 "[ . 1 . 2]" 1
110 1 2 CYS QB 1 18 CYS H 5.470 . 5.470 4.017 3.354 4.495 . 0 0 "[ . 1 . 2]" 1
111 1 21 PHE HA 1 21 PHE QE 4.890 . 4.890 4.472 4.296 4.626 . 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 20
_Distance_constraint_stats_list.Viol_count 43
_Distance_constraint_stats_list.Viol_total 29.907
_Distance_constraint_stats_list.Viol_max 0.081
_Distance_constraint_stats_list.Viol_rms 0.0125
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.0348
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 PHE 0.464 0.081 13 0 "[ . 1 . 2]"
1 5 CYS 0.296 0.067 19 0 "[ . 1 . 2]"
1 6 CYS 0.235 0.053 8 0 "[ . 1 . 2]"
1 7 ASN 0.735 0.072 18 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 MET 0.483 0.072 18 0 "[ . 1 . 2]"
1 14 GLY 0.235 0.053 8 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.016 0.016 10 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 PHE 0.777 0.081 13 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 6 CYS HA 1 7 ASN H 3.500 . 3.500 2.873 2.746 3.017 . 0 0 "[ . 1 . 2]" 2
2 1 7 ASN HA 1 8 CYS H 5.000 . 5.000 2.501 2.219 2.844 . 0 0 "[ . 1 . 2]" 2
3 1 11 ASN HA 1 12 MET H 5.000 . 5.000 3.082 2.800 3.598 . 0 0 "[ . 1 . 2]" 2
4 1 20 ARG HA 1 21 PHE H 5.000 . 5.000 2.251 2.192 2.409 . 0 0 "[ . 1 . 2]" 2
5 1 19 CYS HA 1 20 ARG H 5.000 . 5.000 3.309 3.032 3.588 . 0 0 "[ . 1 . 2]" 2
6 1 1 GLY QA 1 2 CYS H 5.500 . 5.500 2.276 2.166 2.400 . 0 0 "[ . 1 . 2]" 2
7 1 3 ARG H 1 4 PHE QE 0.000 . 5.500 3.540 2.987 3.938 . 0 0 "[ . 1 . 2]" 2
8 1 3 ARG QG 1 21 PHE QD 0.000 . 5.500 3.879 3.222 4.734 . 0 0 "[ . 1 . 2]" 2
9 1 5 CYS H 1 21 PHE QD 0.000 . 5.500 5.255 4.617 5.517 0.017 18 0 "[ . 1 . 2]" 2
10 1 1 GLY QA 1 4 PHE HZ 0.000 . 5.500 3.256 2.430 4.100 . 0 0 "[ . 1 . 2]" 2
11 1 2 CYS HA 1 21 PHE QD 0.000 . 5.500 4.436 3.829 5.453 . 0 0 "[ . 1 . 2]" 2
12 1 18 CYS HA 1 21 PHE QD 0.000 . 5.500 4.878 4.476 5.516 0.016 10 0 "[ . 1 . 2]" 2
13 1 19 CYS HA 1 21 PHE QD 0.000 . 5.000 3.602 3.136 4.660 . 0 0 "[ . 1 . 2]" 2
14 1 20 ARG QB 1 21 PHE QD 0.000 . 5.000 4.554 4.250 4.891 . 0 0 "[ . 1 . 2]" 2
15 1 4 PHE HA 1 21 PHE QD 0.000 . 5.500 5.491 5.118 5.581 0.081 13 0 "[ . 1 . 2]" 2
16 1 5 CYS HA 1 21 PHE QD 0.000 . 5.500 5.386 4.928 5.567 0.067 19 0 "[ . 1 . 2]" 2
17 1 7 ASN H 1 12 MET QB 0.000 . 5.000 4.818 2.915 5.072 0.072 18 0 "[ . 1 . 2]" 2
18 1 6 CYS QB 1 14 GLY H 0.000 . 5.000 4.783 4.368 5.053 0.053 8 0 "[ . 1 . 2]" 2
19 1 6 CYS HA 1 12 MET QB 0.000 . 5.000 4.194 2.324 4.692 . 0 0 "[ . 1 . 2]" 2
20 1 6 CYS HA 1 12 MET QB 0.000 . 5.000 4.324 2.327 4.939 . 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 13
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 17.021
_Distance_constraint_stats_list.Viol_max 0.079
_Distance_constraint_stats_list.Viol_rms 0.0120
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0315
_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 3 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 0.511 0.079 15 0 "[ . 1 . 2]"
1 7 ASN 0.323 0.074 5 0 "[ . 1 . 2]"
1 9 CYS 0.017 0.012 14 0 "[ . 1 . 2]"
1 12 MET 0.017 0.012 14 0 "[ . 1 . 2]"
1 15 CYS 0.834 0.079 15 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 PHE 0.000 0.000 . 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 5 CYS H 1 16 GLY O 0.000 . 2.400 1.784 1.600 1.949 . 0 0 "[ . 1 . 2]" 3
2 1 5 CYS N 1 16 GLY O 0.000 . 3.500 2.754 2.588 2.927 . 0 0 "[ . 1 . 2]" 3
3 1 5 CYS O 1 16 GLY H 0.000 . 2.400 1.740 1.609 1.955 . 0 0 "[ . 1 . 2]" 3
4 1 5 CYS O 1 16 GLY N 0.000 . 3.500 2.688 2.554 2.905 . 0 0 "[ . 1 . 2]" 3
5 1 3 ARG O 1 18 CYS H 0.000 . 2.400 1.616 1.530 1.768 . 0 0 "[ . 1 . 2]" 3
6 1 3 ARG O 1 18 CYS N 0.000 . 3.500 2.566 2.476 2.720 . 0 0 "[ . 1 . 2]" 3
7 1 3 ARG H 1 18 CYS O 0.000 . 2.400 1.760 1.633 1.928 . 0 0 "[ . 1 . 2]" 3
8 1 3 ARG N 1 18 CYS O 0.000 . 3.500 2.725 2.613 2.902 . 0 0 "[ . 1 . 2]" 3
9 1 12 MET QB 1 15 CYS HA 5.000 . 5.000 3.827 2.692 4.812 . 0 0 "[ . 1 . 2]" 3
10 1 7 ASN H 1 15 CYS HA 4.270 . 4.270 4.237 4.037 4.344 0.074 5 0 "[ . 1 . 2]" 3
11 1 6 CYS H 1 15 CYS HA 4.270 . 4.270 4.272 4.076 4.349 0.079 15 0 "[ . 1 . 2]" 3
12 1 9 CYS QB 1 12 MET QB 5.000 . 5.000 4.088 3.537 5.012 0.012 14 0 "[ . 1 . 2]" 3
13 1 3 ARG H 1 21 PHE QE 5.500 . 5.500 2.830 2.220 3.924 . 0 0 "[ . 1 . 2]" 3
stop_
save_
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