NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
384545 |
1kls   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1kls
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 202
_Distance_constraint_stats_list.Viol_count 327
_Distance_constraint_stats_list.Viol_total 2117.793
_Distance_constraint_stats_list.Viol_max 2.338
_Distance_constraint_stats_list.Viol_rms 0.1038
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0116
_Distance_constraint_stats_list.Viol_average_violations_only 0.2159
_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 THR 1.105 0.097 3 0 "[ . 1 . 2 . 3]"
1 3 TYR 6.404 0.869 21 6 "[ . 1 . ***2+ *-. 3]"
1 4 GLN 0.033 0.020 26 0 "[ . 1 . 2 . 3]"
1 5 CYS 19.517 1.536 29 12 "[ . 1 .*** * *****-+*]"
1 6 GLN 0.004 0.004 3 0 "[ . 1 . 2 . 3]"
1 7 TYR 0.260 0.256 21 0 "[ . 1 . 2 . 3]"
1 8 CYS 1.207 0.157 26 0 "[ . 1 . 2 . 3]"
1 9 GLU 1.240 0.157 26 0 "[ . 1 . 2 . 3]"
1 10 LEU 19.565 2.338 29 13 "[ . 1 .*** ***-*****+3]"
1 11 ARG 0.306 0.158 20 0 "[ . 1 . 2 . 3]"
1 12 SER 0.370 0.070 3 0 "[ . 1 . 2 . 3]"
1 13 ALA 0.019 0.019 6 0 "[ . 1 . 2 . 3]"
1 14 ASP 0.186 0.070 3 0 "[ . 1 . 2 . 3]"
1 15 SER 9.418 1.208 29 9 "[ . 1 . ***2* *-* +*]"
1 16 SER 0.200 0.100 23 0 "[ . 1 . 2 . 3]"
1 17 ASN 0.402 0.100 23 0 "[ . 1 . 2 . 3]"
1 18 LEU 61.233 2.338 29 15 "[ . 1 .********-****+*]"
1 19 LYS 0.252 0.067 26 0 "[ . 1 . 2 . 3]"
1 20 THR 0.331 0.067 26 0 "[ . 1 . 2 . 3]"
1 21 HIS 7.731 0.701 17 6 "[ . 1 .*+* 2 *- *3]"
1 22 ILE 1.547 0.256 21 0 "[ . 1 . 2 . 3]"
1 23 LYS 0.145 0.043 27 0 "[ . 1 . 2 . 3]"
1 24 THR 2.796 0.097 2 0 "[ . 1 . 2 . 3]"
1 25 LYS 1.573 0.097 2 0 "[ . 1 . 2 . 3]"
1 26 HIS 2.565 0.155 13 0 "[ . 1 . 2 . 3]"
1 27 SER 0.757 0.155 13 0 "[ . 1 . 2 . 3]"
1 28 LYS 1.229 0.102 17 0 "[ . 1 . 2 . 3]"
1 29 GLU 0.385 0.093 2 0 "[ . 1 . 2 . 3]"
1 30 LYS 0.387 0.102 17 0 "[ . 1 . 2 . 3]"
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 THR HA 1 3 TYR H 2.700 . 2.700 2.454 2.152 2.779 0.079 4 0 "[ . 1 . 2 . 3]" 1
2 1 2 THR HA 1 3 TYR QD 4.300 . 4.300 3.040 2.484 4.196 . 0 0 "[ . 1 . 2 . 3]" 1
3 1 2 THR HB 1 3 TYR H 3.400 . 3.400 3.100 2.086 3.497 0.097 3 0 "[ . 1 . 2 . 3]" 1
4 1 2 THR CG2 1 3 TYR H 5.400 . 5.400 2.898 2.349 4.183 . 0 0 "[ . 1 . 2 . 3]" 1
5 1 2 THR CG2 1 12 SER H 5.400 . 5.400 4.968 4.022 5.450 0.050 30 0 "[ . 1 . 2 . 3]" 1
6 1 3 TYR H 1 13 ALA HA 4.300 . 4.300 3.529 2.099 4.319 0.019 6 0 "[ . 1 . 2 . 3]" 1
7 1 3 TYR HA 1 4 GLN H 2.700 . 2.700 2.258 2.086 2.547 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 3 TYR HA 1 18 LEU CD1 7.900 . 7.900 6.053 2.834 7.475 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 3 TYR HA 1 18 LEU CD2 7.900 . 7.900 5.480 2.994 7.027 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 3 TYR HB3 1 4 GLN H 4.300 . 4.300 3.299 2.189 4.293 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 3 TYR HB2 1 12 SER H 4.300 . 4.300 3.483 2.762 4.275 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 3 TYR HB2 1 12 SER HB2 6.000 . 6.000 3.673 2.177 5.573 . 0 0 "[ . 1 . 2 . 3]" 1
13 1 3 TYR HB2 1 12 SER HB3 6.000 . 6.000 3.731 2.086 5.378 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 3 TYR HB3 1 18 LEU CD1 5.400 . 5.400 4.342 2.771 5.203 . 0 0 "[ . 1 . 2 . 3]" 1
15 1 3 TYR CG 1 12 SER HB2 8.100 . 8.100 5.403 3.498 7.624 . 0 0 "[ . 1 . 2 . 3]" 1
16 1 3 TYR CG 1 12 SER HB3 8.100 . 8.100 5.407 3.126 7.024 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 3 TYR CG 1 14 ASP HA 6.400 . 6.400 4.263 2.472 5.956 . 0 0 "[ . 1 . 2 . 3]" 1
18 1 3 TYR QD 1 15 SER HA 4.300 . 4.300 3.220 2.197 4.013 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 3 TYR QD 1 15 SER QB 6.000 . 6.000 3.486 2.146 5.126 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 3 TYR QD 1 18 LEU CD1 5.400 . 5.400 5.123 2.979 6.269 0.869 21 6 "[ . 1 . ***2+ *-. 3]" 1
21 1 3 TYR CZ 1 14 ASP HA 6.400 . 6.400 4.161 2.784 5.682 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 3 TYR QE 1 15 SER HA 4.300 . 4.300 3.778 2.296 4.296 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 3 TYR QE 1 15 SER QB 4.300 . 4.300 2.642 2.054 3.684 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 4 GLN HA 1 5 CYS H 4.300 . 4.300 2.382 2.037 2.732 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 4 GLN HA 1 11 ARG HA 3.400 . 3.400 2.322 1.959 2.955 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 4 GLN HA 1 11 ARG HB2 6.000 . 6.000 4.160 2.798 5.098 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 4 GLN HA 1 11 ARG HB3 6.000 . 6.000 4.127 2.258 5.824 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 4 GLN HG2 1 5 CYS H 6.000 . 6.000 2.684 1.697 4.743 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 4 GLN HG3 1 5 CYS H 6.000 . 6.000 2.620 1.754 4.197 . 0 0 "[ . 1 . 2 . 3]" 1
30 1 4 GLN HE21 1 5 CYS H 6.000 . 6.000 3.419 1.639 4.587 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 4 GLN HE22 1 5 CYS H 6.000 . 6.000 4.476 2.616 5.747 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 4 GLN HE21 1 9 GLU HA 5.100 . 5.100 3.459 1.899 5.120 0.020 26 0 "[ . 1 . 2 . 3]" 1
33 1 4 GLN HE22 1 9 GLU HA 5.100 . 5.100 3.891 1.823 5.113 0.013 29 0 "[ . 1 . 2 . 3]" 1
34 1 5 CYS H 1 10 LEU CD1 7.900 . 7.900 7.056 5.641 7.839 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 5 CYS H 1 10 LEU CD2 7.900 . 7.900 5.736 4.822 7.123 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 5 CYS H 1 11 ARG HA 4.300 . 4.300 3.685 2.927 4.313 0.013 16 0 "[ . 1 . 2 . 3]" 1
37 1 5 CYS H 1 18 LEU CD2 5.400 . 5.400 5.378 3.532 6.685 1.285 27 6 "[ . 1 .* 2 *.*+-*3]" 1
38 1 5 CYS HA 1 18 LEU CD1 5.400 . 5.400 3.904 2.889 5.098 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 5 CYS HA 1 18 LEU CD2 5.400 . 5.400 3.932 3.018 4.888 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 5 CYS QB 1 6 GLN H 4.300 . 4.300 3.161 1.955 3.675 . 0 0 "[ . 1 . 2 . 3]" 1
41 1 5 CYS QB 1 7 TYR H 4.300 . 4.300 3.197 2.669 3.455 . 0 0 "[ . 1 . 2 . 3]" 1
42 1 5 CYS QB 1 8 CYS H 3.400 . 3.400 3.157 2.800 3.350 . 0 0 "[ . 1 . 2 . 3]" 1
43 1 5 CYS QB 1 10 LEU H 4.300 . 4.300 2.418 1.671 4.068 . 0 0 "[ . 1 . 2 . 3]" 1
44 1 5 CYS QB 1 10 LEU HB3 4.300 . 4.300 2.665 2.004 3.408 . 0 0 "[ . 1 . 2 . 3]" 1
45 1 5 CYS QB 1 10 LEU CD2 5.400 . 5.400 4.216 3.524 4.938 . 0 0 "[ . 1 . 2 . 3]" 1
46 1 5 CYS QB 1 18 LEU CD2 4.500 . 4.500 4.585 2.814 6.036 1.536 29 11 "[ . 1 .*** - ***** +*]" 1
47 1 5 CYS QB 1 21 HIS HD2 3.400 . 3.400 3.045 2.654 3.362 . 0 0 "[ . 1 . 2 . 3]" 1
48 1 6 GLN H 1 7 TYR H 3.400 . 3.400 2.576 2.244 3.063 . 0 0 "[ . 1 . 2 . 3]" 1
49 1 6 GLN HA 1 7 TYR H 4.300 . 4.300 2.911 2.608 3.445 . 0 0 "[ . 1 . 2 . 3]" 1
50 1 6 GLN HB2 1 7 TYR H 6.000 . 6.000 4.278 3.960 4.500 . 0 0 "[ . 1 . 2 . 3]" 1
51 1 6 GLN HB3 1 7 TYR H 6.000 . 6.000 4.212 2.990 4.646 . 0 0 "[ . 1 . 2 . 3]" 1
52 1 6 GLN HG2 1 7 TYR H 6.000 . 6.000 5.069 3.965 6.004 0.004 3 0 "[ . 1 . 2 . 3]" 1
53 1 6 GLN HG3 1 7 TYR H 6.000 . 6.000 4.951 3.953 5.934 . 0 0 "[ . 1 . 2 . 3]" 1
54 1 7 TYR H 1 8 CYS H 2.700 . 2.700 2.099 1.863 2.515 . 0 0 "[ . 1 . 2 . 3]" 1
55 1 7 TYR HA 1 8 CYS H 4.300 . 4.300 3.555 3.504 3.625 . 0 0 "[ . 1 . 2 . 3]" 1
56 1 7 TYR HB2 1 8 CYS H 3.400 . 3.400 2.409 2.117 2.738 . 0 0 "[ . 1 . 2 . 3]" 1
57 1 7 TYR HB2 1 26 HIS HE1 4.300 . 4.300 3.503 3.154 3.878 . 0 0 "[ . 1 . 2 . 3]" 1
58 1 7 TYR HB2 1 26 HIS HD2 4.300 . 4.300 3.121 2.703 3.789 . 0 0 "[ . 1 . 2 . 3]" 1
59 1 7 TYR HB3 1 26 HIS HE1 4.300 . 4.300 3.342 2.810 3.857 . 0 0 "[ . 1 . 2 . 3]" 1
60 1 7 TYR CG 1 22 ILE HG12 7.200 . 7.200 4.963 4.130 7.080 . 0 0 "[ . 1 . 2 . 3]" 1
61 1 7 TYR CG 1 22 ILE HG13 7.200 . 7.200 6.147 4.194 6.916 . 0 0 "[ . 1 . 2 . 3]" 1
62 1 7 TYR QD 1 22 ILE CG2 5.400 . 5.400 4.063 3.430 5.366 . 0 0 "[ . 1 . 2 . 3]" 1
63 1 7 TYR CG 1 26 HIS HB2 6.000 . 6.000 4.531 3.768 5.455 . 0 0 "[ . 1 . 2 . 3]" 1
64 1 7 TYR CG 1 26 HIS HB3 6.000 . 6.000 3.902 3.171 4.914 . 0 0 "[ . 1 . 2 . 3]" 1
65 1 7 TYR QD 1 26 HIS HD2 3.400 . 3.400 2.797 2.441 3.352 . 0 0 "[ . 1 . 2 . 3]" 1
66 1 7 TYR HE2 1 22 ILE CG2 5.400 . 5.400 3.380 2.699 5.656 0.256 21 0 "[ . 1 . 2 . 3]" 1
67 1 8 CYS H 1 9 GLU H 3.400 . 3.400 2.711 1.793 3.557 0.157 26 0 "[ . 1 . 2 . 3]" 1
68 1 8 CYS HA 1 9 GLU H 4.300 . 4.300 3.370 2.812 3.546 . 0 0 "[ . 1 . 2 . 3]" 1
69 1 8 CYS HB2 1 9 GLU H 4.300 . 4.300 2.915 1.995 4.352 0.052 15 0 "[ . 1 . 2 . 3]" 1
70 1 8 CYS HB3 1 9 GLU H 4.300 . 4.300 3.553 3.240 4.313 0.013 15 0 "[ . 1 . 2 . 3]" 1
71 1 8 CYS HB2 1 10 LEU H 6.000 . 6.000 4.341 3.454 5.180 . 0 0 "[ . 1 . 2 . 3]" 1
72 1 8 CYS HB3 1 10 LEU H 6.000 . 6.000 4.990 4.378 5.513 . 0 0 "[ . 1 . 2 . 3]" 1
73 1 8 CYS HB2 1 26 HIS HE1 4.300 . 4.300 3.899 3.615 4.186 . 0 0 "[ . 1 . 2 . 3]" 1
74 1 8 CYS HB3 1 26 HIS HE1 4.300 . 4.300 2.249 1.914 2.528 . 0 0 "[ . 1 . 2 . 3]" 1
75 1 9 GLU HA 1 10 LEU H 4.300 . 4.300 2.875 2.414 3.545 . 0 0 "[ . 1 . 2 . 3]" 1
76 1 9 GLU H 1 10 LEU H 3.400 . 3.400 2.335 1.853 3.196 . 0 0 "[ . 1 . 2 . 3]" 1
77 1 9 GLU HB2 1 10 LEU H 6.000 . 6.000 4.223 2.532 4.677 . 0 0 "[ . 1 . 2 . 3]" 1
78 1 9 GLU HB3 1 10 LEU H 6.000 . 6.000 4.177 2.347 4.740 . 0 0 "[ . 1 . 2 . 3]" 1
79 1 10 LEU HA 1 11 ARG H 2.700 . 2.700 2.215 2.061 2.389 . 0 0 "[ . 1 . 2 . 3]" 1
80 1 10 LEU HB2 1 11 ARG H 6.000 . 6.000 4.016 3.615 4.370 . 0 0 "[ . 1 . 2 . 3]" 1
81 1 10 LEU HB3 1 11 ARG H 6.000 . 6.000 3.945 3.543 4.343 . 0 0 "[ . 1 . 2 . 3]" 1
82 1 10 LEU HB2 1 21 HIS HE1 6.000 . 6.000 3.629 3.020 4.112 . 0 0 "[ . 1 . 2 . 3]" 1
83 1 10 LEU HB3 1 21 HIS HE1 6.000 . 6.000 3.733 2.804 4.573 . 0 0 "[ . 1 . 2 . 3]" 1
84 1 10 LEU HG 1 11 ARG H 3.400 . 3.400 2.301 1.766 3.558 0.158 20 0 "[ . 1 . 2 . 3]" 1
85 1 10 LEU CD1 1 11 ARG H 5.400 . 5.400 4.043 2.603 5.037 . 0 0 "[ . 1 . 2 . 3]" 1
86 1 10 LEU CD2 1 11 ARG HB2 7.100 . 7.100 6.136 5.242 7.187 0.087 8 0 "[ . 1 . 2 . 3]" 1
87 1 10 LEU CD2 1 11 ARG HB3 7.100 . 7.100 6.022 5.140 7.126 0.026 16 0 "[ . 1 . 2 . 3]" 1
88 1 10 LEU CD2 1 12 SER HB2 7.100 . 7.100 5.188 3.613 7.014 . 0 0 "[ . 1 . 2 . 3]" 1
89 1 10 LEU CD2 1 12 SER HB3 7.100 . 7.100 5.496 3.686 7.132 0.032 16 0 "[ . 1 . 2 . 3]" 1
90 1 10 LEU CD2 1 18 LEU CD2 6.500 . 6.500 6.551 3.603 8.838 2.338 29 13 "[ . 1 .*** ***-*****+3]" 1
91 1 10 LEU CD2 1 21 HIS HB3 5.400 . 5.400 4.714 3.947 5.443 0.043 20 0 "[ . 1 . 2 . 3]" 1
92 1 10 LEU CD2 1 21 HIS HD2 5.400 . 5.400 4.710 3.836 5.292 . 0 0 "[ . 1 . 2 . 3]" 1
93 1 10 LEU CD2 1 21 HIS HE1 5.400 . 5.400 4.453 3.698 5.425 0.025 11 0 "[ . 1 . 2 . 3]" 1
94 1 10 LEU CD1 1 21 HIS HE1 5.400 . 5.400 3.957 3.206 5.391 . 0 0 "[ . 1 . 2 . 3]" 1
95 1 11 ARG HA 1 12 SER H 2.700 . 2.700 2.193 1.997 2.658 . 0 0 "[ . 1 . 2 . 3]" 1
96 1 11 ARG HB2 1 12 SER H 6.000 . 6.000 3.422 2.281 4.355 . 0 0 "[ . 1 . 2 . 3]" 1
97 1 11 ARG HB3 1 12 SER H 6.000 . 6.000 3.647 2.131 4.382 . 0 0 "[ . 1 . 2 . 3]" 1
98 1 12 SER HA 1 13 ALA H 4.300 . 4.300 2.722 2.074 3.492 . 0 0 "[ . 1 . 2 . 3]" 1
99 1 12 SER HB2 1 13 ALA H 6.000 . 6.000 3.296 2.079 4.516 . 0 0 "[ . 1 . 2 . 3]" 1
100 1 12 SER HB3 1 13 ALA H 6.000 . 6.000 3.051 1.803 4.309 . 0 0 "[ . 1 . 2 . 3]" 1
101 1 12 SER HB2 1 14 ASP H 6.000 . 6.000 4.101 2.559 6.070 0.070 3 0 "[ . 1 . 2 . 3]" 1
102 1 12 SER HB3 1 14 ASP H 6.000 . 6.000 3.745 2.819 5.735 . 0 0 "[ . 1 . 2 . 3]" 1
103 1 12 SER HB2 1 18 LEU H 6.000 . 6.000 3.912 2.977 5.213 . 0 0 "[ . 1 . 2 . 3]" 1
104 1 12 SER HB3 1 18 LEU H 6.000 . 6.000 3.740 2.166 5.516 . 0 0 "[ . 1 . 2 . 3]" 1
105 1 12 SER HB2 1 18 LEU HB2 6.000 . 6.000 2.890 2.075 4.514 . 0 0 "[ . 1 . 2 . 3]" 1
106 1 12 SER HB3 1 18 LEU HB2 6.000 . 6.000 3.073 2.091 4.093 . 0 0 "[ . 1 . 2 . 3]" 1
107 1 13 ALA H 1 14 ASP H 4.300 . 4.300 2.511 1.825 4.266 . 0 0 "[ . 1 . 2 . 3]" 1
108 1 13 ALA CB 1 14 ASP H 5.400 . 5.400 3.263 2.563 4.479 . 0 0 "[ . 1 . 2 . 3]" 1
109 1 14 ASP HA 1 15 SER H 4.300 . 4.300 2.700 2.143 3.544 . 0 0 "[ . 1 . 2 . 3]" 1
110 1 14 ASP HB2 1 17 ASN H 6.000 . 6.000 4.564 2.613 6.034 0.034 23 0 "[ . 1 . 2 . 3]" 1
111 1 14 ASP HB3 1 17 ASN H 6.000 . 6.000 4.356 2.458 6.058 0.058 3 0 "[ . 1 . 2 . 3]" 1
112 1 15 SER HA 1 16 SER H 4.300 . 4.300 3.322 2.447 3.738 . 0 0 "[ . 1 . 2 . 3]" 1
113 1 15 SER HA 1 18 LEU H 4.300 . 4.300 3.488 1.882 4.291 . 0 0 "[ . 1 . 2 . 3]" 1
114 1 15 SER HA 1 18 LEU HB3 3.400 . 3.400 2.828 2.253 3.439 0.039 6 0 "[ . 1 . 2 . 3]" 1
115 1 15 SER HA 1 18 LEU CD1 5.400 . 5.400 5.477 3.982 6.608 1.208 29 9 "[ . 1 . ***2* *-* +*]" 1
116 1 15 SER HA 1 19 LYS H 5.000 . 5.000 3.881 2.126 4.557 . 0 0 "[ . 1 . 2 . 3]" 1
117 1 15 SER QB 1 16 SER H 6.000 . 6.000 3.115 2.116 4.376 . 0 0 "[ . 1 . 2 . 3]" 1
118 1 16 SER H 1 17 ASN H 4.300 . 4.300 2.915 1.511 4.400 0.100 23 0 "[ . 1 . 2 . 3]" 1
119 1 16 SER HA 1 17 ASN H 4.300 . 4.300 3.423 2.597 3.602 . 0 0 "[ . 1 . 2 . 3]" 1
120 1 16 SER HB2 1 17 ASN H 6.000 . 6.000 3.355 2.171 4.430 . 0 0 "[ . 1 . 2 . 3]" 1
121 1 16 SER HB3 1 17 ASN H 6.000 . 6.000 3.290 2.069 4.487 . 0 0 "[ . 1 . 2 . 3]" 1
122 1 17 ASN HA 1 18 LEU H 4.300 . 4.300 3.428 2.448 3.609 . 0 0 "[ . 1 . 2 . 3]" 1
123 1 17 ASN H 1 18 LEU H 3.400 . 3.400 2.620 1.954 3.464 0.064 23 0 "[ . 1 . 2 . 3]" 1
124 1 17 ASN HA 1 20 THR H 4.300 . 4.300 3.798 3.206 4.340 0.040 26 0 "[ . 1 . 2 . 3]" 1
125 1 17 ASN HB2 1 18 LEU H 6.000 . 6.000 3.493 2.131 4.324 . 0 0 "[ . 1 . 2 . 3]" 1
126 1 17 ASN HB3 1 18 LEU H 6.000 . 6.000 3.428 2.111 4.564 . 0 0 "[ . 1 . 2 . 3]" 1
127 1 18 LEU H 1 19 LYS H 3.400 . 3.400 2.683 1.895 3.039 . 0 0 "[ . 1 . 2 . 3]" 1
128 1 18 LEU HA 1 19 LYS H 4.300 . 4.300 3.529 3.385 3.584 . 0 0 "[ . 1 . 2 . 3]" 1
129 1 18 LEU HA 1 21 HIS H 3.400 . 3.400 3.440 3.262 3.496 0.096 12 0 "[ . 1 . 2 . 3]" 1
130 1 18 LEU HB3 1 19 LYS H 4.300 . 4.300 2.367 2.071 2.857 . 0 0 "[ . 1 . 2 . 3]" 1
131 1 18 LEU CD2 1 21 HIS HB3 5.400 . 5.400 4.941 3.712 6.101 0.701 17 6 "[ . 1 .*+* 2 *- *3]" 1
132 1 18 LEU CD1 1 21 HIS HD2 7.900 . 7.900 4.527 3.137 6.971 . 0 0 "[ . 1 . 2 . 3]" 1
133 1 18 LEU CD2 1 21 HIS HD2 7.900 . 7.900 5.029 3.370 6.415 . 0 0 "[ . 1 . 2 . 3]" 1
134 1 18 LEU CD1 1 22 ILE H 7.900 . 7.900 5.037 4.365 6.784 . 0 0 "[ . 1 . 2 . 3]" 1
135 1 18 LEU CD2 1 22 ILE H 7.900 . 7.900 5.554 3.954 6.529 . 0 0 "[ . 1 . 2 . 3]" 1
136 1 18 LEU CD1 1 22 ILE HG12 9.600 . 9.600 4.846 3.477 6.630 . 0 0 "[ . 1 . 2 . 3]" 1
137 1 18 LEU CD1 1 22 ILE HG13 9.600 . 9.600 4.174 3.258 5.623 . 0 0 "[ . 1 . 2 . 3]" 1
138 1 18 LEU CD2 1 22 ILE HG12 9.600 . 9.600 5.212 2.635 6.286 . 0 0 "[ . 1 . 2 . 3]" 1
139 1 18 LEU CD2 1 22 ILE HG13 9.600 . 9.600 4.520 2.816 6.126 . 0 0 "[ . 1 . 2 . 3]" 1
140 1 19 LYS H 1 20 THR H 4.300 . 4.300 3.004 2.726 4.367 0.067 26 0 "[ . 1 . 2 . 3]" 1
141 1 19 LYS HA 1 20 THR H 4.300 . 4.300 3.543 3.478 3.655 . 0 0 "[ . 1 . 2 . 3]" 1
142 1 19 LYS HA 1 22 ILE H 4.300 . 4.300 4.062 3.619 4.350 0.050 17 0 "[ . 1 . 2 . 3]" 1
143 1 19 LYS HB2 1 20 THR H 5.100 . 5.100 2.956 2.064 4.501 . 0 0 "[ . 1 . 2 . 3]" 1
144 1 19 LYS HB3 1 20 THR H 5.100 . 5.100 3.005 1.985 4.136 . 0 0 "[ . 1 . 2 . 3]" 1
145 1 20 THR H 1 21 HIS H 4.300 . 4.300 2.872 2.546 3.023 . 0 0 "[ . 1 . 2 . 3]" 1
146 1 20 THR HA 1 21 HIS H 4.300 . 4.300 3.565 3.145 3.656 . 0 0 "[ . 1 . 2 . 3]" 1
147 1 20 THR HA 1 23 LYS H 4.300 . 4.300 3.777 3.356 4.298 . 0 0 "[ . 1 . 2 . 3]" 1
148 1 20 THR HA 1 23 LYS HB2 5.100 . 5.100 3.184 2.167 4.887 . 0 0 "[ . 1 . 2 . 3]" 1
149 1 20 THR HA 1 23 LYS HB3 5.100 . 5.100 3.362 2.408 4.653 . 0 0 "[ . 1 . 2 . 3]" 1
150 1 20 THR HA 1 24 THR H 4.300 . 4.300 4.186 3.876 4.358 0.058 10 0 "[ . 1 . 2 . 3]" 1
151 1 20 THR CG2 1 21 HIS H 5.400 . 5.400 3.822 2.476 5.050 . 0 0 "[ . 1 . 2 . 3]" 1
152 1 21 HIS HA 1 22 ILE H 4.300 . 4.300 3.535 3.494 3.585 . 0 0 "[ . 1 . 2 . 3]" 1
153 1 21 HIS HA 1 24 THR H 4.300 . 4.300 4.023 3.773 4.301 0.001 19 0 "[ . 1 . 2 . 3]" 1
154 1 21 HIS H 1 22 ILE H 3.400 . 3.400 3.088 2.860 3.301 . 0 0 "[ . 1 . 2 . 3]" 1
155 1 21 HIS HB3 1 22 ILE H 3.400 . 3.400 2.267 2.011 2.477 . 0 0 "[ . 1 . 2 . 3]" 1
156 1 21 HIS HD2 1 22 ILE H 4.300 . 4.300 2.994 2.565 3.557 . 0 0 "[ . 1 . 2 . 3]" 1
157 1 21 HIS HD2 1 22 ILE HA 4.300 . 4.300 3.317 2.822 3.878 . 0 0 "[ . 1 . 2 . 3]" 1
158 1 21 HIS HD2 1 22 ILE HG12 5.100 . 5.100 3.091 2.520 4.865 . 0 0 "[ . 1 . 2 . 3]" 1
159 1 21 HIS HD2 1 22 ILE HG13 5.100 . 5.100 2.763 2.129 4.567 . 0 0 "[ . 1 . 2 . 3]" 1
160 1 21 HIS HD2 1 26 HIS HD2 3.400 . 3.400 3.234 2.845 3.433 0.033 16 0 "[ . 1 . 2 . 3]" 1
161 1 21 HIS HE1 1 25 LYS HB2 4.300 . 4.300 3.452 2.673 4.245 . 0 0 "[ . 1 . 2 . 3]" 1
162 1 21 HIS HE1 1 25 LYS HB3 4.300 . 4.300 3.559 2.990 4.280 . 0 0 "[ . 1 . 2 . 3]" 1
163 1 21 HIS HE1 1 25 LYS HG2 6.000 . 6.000 4.394 2.352 5.558 . 0 0 "[ . 1 . 2 . 3]" 1
164 1 21 HIS HE1 1 25 LYS HG3 6.000 . 6.000 3.728 2.281 5.570 . 0 0 "[ . 1 . 2 . 3]" 1
165 1 22 ILE H 1 23 LYS H 3.400 . 3.400 3.049 2.768 3.235 . 0 0 "[ . 1 . 2 . 3]" 1
166 1 22 ILE H 1 26 HIS HD2 4.300 . 4.300 4.335 4.268 4.399 0.099 17 0 "[ . 1 . 2 . 3]" 1
167 1 22 ILE HA 1 23 LYS H 4.300 . 4.300 3.535 3.453 3.583 . 0 0 "[ . 1 . 2 . 3]" 1
168 1 22 ILE HA 1 25 LYS H 4.300 . 4.300 3.882 3.568 4.156 . 0 0 "[ . 1 . 2 . 3]" 1
169 1 22 ILE HA 1 26 HIS H 4.300 . 4.300 3.430 3.005 3.791 . 0 0 "[ . 1 . 2 . 3]" 1
170 1 22 ILE HA 1 26 HIS HD2 2.700 . 2.700 2.055 1.930 2.234 . 0 0 "[ . 1 . 2 . 3]" 1
171 1 22 ILE HB 1 23 LYS H 4.300 . 4.300 2.219 1.921 3.025 . 0 0 "[ . 1 . 2 . 3]" 1
172 1 22 ILE HG12 1 26 HIS HD2 5.100 . 5.100 3.063 2.298 4.747 . 0 0 "[ . 1 . 2 . 3]" 1
173 1 22 ILE HG13 1 26 HIS HD2 5.100 . 5.100 3.790 2.360 5.060 . 0 0 "[ . 1 . 2 . 3]" 1
174 1 22 ILE CG2 1 23 LYS H 5.400 . 5.400 3.505 3.017 4.277 . 0 0 "[ . 1 . 2 . 3]" 1
175 1 22 ILE CG2 1 26 HIS HD2 5.400 . 5.400 3.901 3.484 4.781 . 0 0 "[ . 1 . 2 . 3]" 1
176 1 22 ILE CG2 1 26 HIS HB2 5.400 . 5.400 3.382 2.984 3.950 . 0 0 "[ . 1 . 2 . 3]" 1
177 1 23 LYS H 1 24 THR H 4.300 . 4.300 3.062 2.608 3.278 . 0 0 "[ . 1 . 2 . 3]" 1
178 1 23 LYS HA 1 27 SER H 4.300 . 4.300 3.710 3.017 4.343 0.043 27 0 "[ . 1 . 2 . 3]" 1
179 1 23 LYS HB2 1 24 THR H 5.100 . 5.100 3.412 2.463 4.096 . 0 0 "[ . 1 . 2 . 3]" 1
180 1 23 LYS HB3 1 24 THR H 5.100 . 5.100 3.000 2.258 4.204 . 0 0 "[ . 1 . 2 . 3]" 1
181 1 24 THR H 1 25 LYS H 3.400 . 3.400 2.650 2.348 3.087 . 0 0 "[ . 1 . 2 . 3]" 1
182 1 24 THR HA 1 25 LYS H 3.400 . 3.400 3.318 2.689 3.497 0.097 2 0 "[ . 1 . 2 . 3]" 1
183 1 24 THR HA 1 26 HIS H 4.300 . 4.300 4.330 4.110 4.371 0.071 28 0 "[ . 1 . 2 . 3]" 1
184 1 24 THR CG2 1 25 LYS H 5.400 . 5.400 4.290 2.978 5.026 . 0 0 "[ . 1 . 2 . 3]" 1
185 1 25 LYS H 1 26 HIS H 3.400 . 3.400 2.226 1.627 2.649 . 0 0 "[ . 1 . 2 . 3]" 1
186 1 25 LYS HA 1 26 HIS H 4.300 . 4.300 3.419 3.327 3.489 . 0 0 "[ . 1 . 2 . 3]" 1
187 1 25 LYS HB2 1 26 HIS H 4.300 . 4.300 3.176 2.664 3.623 . 0 0 "[ . 1 . 2 . 3]" 1
188 1 25 LYS HB2 1 26 HIS HD2 4.300 . 4.300 3.752 3.213 4.238 . 0 0 "[ . 1 . 2 . 3]" 1
189 1 25 LYS HB3 1 26 HIS HE1 4.300 . 4.300 4.097 3.687 4.324 0.024 19 0 "[ . 1 . 2 . 3]" 1
190 1 26 HIS H 1 27 SER H 3.400 . 3.400 2.182 1.807 3.555 0.155 13 0 "[ . 1 . 2 . 3]" 1
191 1 26 HIS H 1 26 HIS HD2 4.300 . 4.300 4.009 3.704 4.313 0.013 8 0 "[ . 1 . 2 . 3]" 1
192 1 26 HIS HA 1 27 SER H 4.300 . 4.300 3.446 2.872 3.667 . 0 0 "[ . 1 . 2 . 3]" 1
193 1 26 HIS HB2 1 27 SER H 6.000 . 6.000 2.717 1.919 4.482 . 0 0 "[ . 1 . 2 . 3]" 1
194 1 26 HIS HB3 1 27 SER H 6.000 . 6.000 3.633 2.293 4.676 . 0 0 "[ . 1 . 2 . 3]" 1
195 1 27 SER HA 1 28 LYS H 4.300 . 4.300 3.056 2.234 3.578 . 0 0 "[ . 1 . 2 . 3]" 1
196 1 27 SER H 1 28 LYS H 3.400 . 3.400 3.027 2.246 3.501 0.101 3 0 "[ . 1 . 2 . 3]" 1
197 1 28 LYS HA 1 29 GLU H 3.400 . 3.400 2.675 2.108 3.493 0.093 2 0 "[ . 1 . 2 . 3]" 1
198 1 28 LYS HB2 1 29 GLU H 6.000 . 6.000 3.623 1.723 4.628 . 0 0 "[ . 1 . 2 . 3]" 1
199 1 28 LYS HB3 1 29 GLU H 6.000 . 6.000 3.360 1.822 4.586 . 0 0 "[ . 1 . 2 . 3]" 1
200 1 28 LYS HB2 1 30 LYS H 6.000 . 6.000 5.057 2.918 6.102 0.102 17 0 "[ . 1 . 2 . 3]" 1
201 1 28 LYS HB3 1 30 LYS H 6.000 . 6.000 4.640 2.696 6.000 . 0 0 "[ . 1 . 2 . 3]" 1
202 1 29 GLU HA 1 30 LYS H 4.300 . 4.300 3.005 2.196 3.630 . 0 0 "[ . 1 . 2 . 3]" 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 16
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 8.321
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0040
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0132
_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 0.150 0.022 25 0 "[ . 1 . 2 . 3]"
1 7 TYR 0.019 0.019 15 0 "[ . 1 . 2 . 3]"
1 8 CYS 0.184 0.069 15 0 "[ . 1 . 2 . 3]"
1 10 LEU 0.127 0.069 15 0 "[ . 1 . 2 . 3]"
1 21 HIS 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 26 HIS 0.074 0.022 25 0 "[ . 1 . 2 . 3]"
2 1 ZN 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 2.400 2.200 2.400 2.299 2.291 2.310 . 0 0 "[ . 1 . 2 . 3]" 2
2 1 8 CYS SG 2 1 ZN ZN 2.400 2.200 2.400 2.301 2.294 2.309 . 0 0 "[ . 1 . 2 . 3]" 2
3 1 21 HIS NE2 2 1 ZN ZN 2.100 . 2.100 1.992 1.984 2.002 . 0 0 "[ . 1 . 2 . 3]" 2
4 1 26 HIS NE2 2 1 ZN ZN 2.100 . 2.100 1.996 1.987 2.009 . 0 0 "[ . 1 . 2 . 3]" 2
5 1 5 CYS SG 1 8 CYS SG 3.900 3.600 3.900 3.782 3.732 3.836 . 0 0 "[ . 1 . 2 . 3]" 2
6 1 5 CYS SG 1 21 HIS NE2 3.600 3.400 3.600 3.516 3.454 3.571 . 0 0 "[ . 1 . 2 . 3]" 2
7 1 5 CYS SG 1 26 HIS NE2 3.600 3.400 3.600 3.449 3.378 3.570 0.022 25 0 "[ . 1 . 2 . 3]" 2
8 1 8 CYS SG 1 21 HIS NE2 3.700 3.300 3.700 3.527 3.446 3.618 . 0 0 "[ . 1 . 2 . 3]" 2
9 1 8 CYS SG 1 26 HIS NE2 3.800 3.400 3.800 3.595 3.557 3.642 . 0 0 "[ . 1 . 2 . 3]" 2
10 1 21 HIS NE2 1 26 HIS NE2 3.300 3.000 3.300 3.180 3.113 3.246 . 0 0 "[ . 1 . 2 . 3]" 2
11 1 5 CYS SG 1 7 TYR H 3.400 2.200 3.400 2.665 2.307 3.214 . 0 0 "[ . 1 . 2 . 3]" 2
12 1 5 CYS SG 1 7 TYR N 3.800 2.500 3.800 3.401 3.129 3.819 0.019 15 0 "[ . 1 . 2 . 3]" 2
13 1 5 CYS SG 1 8 CYS H 3.400 2.200 3.400 2.727 2.469 2.916 . 0 0 "[ . 1 . 2 . 3]" 2
14 1 5 CYS SG 1 8 CYS N 3.800 2.500 3.800 3.684 3.441 3.818 0.018 3 0 "[ . 1 . 2 . 3]" 2
15 1 8 CYS SG 1 10 LEU H 3.400 2.200 3.400 3.007 2.327 3.422 0.022 3 0 "[ . 1 . 2 . 3]" 2
16 1 8 CYS SG 1 10 LEU N 3.800 2.500 3.800 3.560 3.264 3.869 0.069 15 0 "[ . 1 . 2 . 3]" 2
stop_
save_
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