NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
519921 |
2l3i   |
17194 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l3i
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 3
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 68.840
_Distance_constraint_stats_list.Viol_max 0.114
_Distance_constraint_stats_list.Viol_rms 0.0489
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0574
_Distance_constraint_stats_list.Viol_average_violations_only 0.0840
_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 4 CYS 3.442 0.114 15 0 "[ . 1 . 2]"
1 10 CYS 3.442 0.114 15 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 4 CYS SG 1 10 CYS SG . . 2.000 1.997 1.987 2.000 . 5 0 "[ . 1 . 2]" 1
2 1 4 CYS SG 1 10 CYS CB . . 3.000 3.085 3.016 3.103 0.103 4 0 "[ . 1 . 2]" 1
3 1 4 CYS CB 1 10 CYS SG . . 3.000 3.087 3.018 3.114 0.114 15 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 126
_Distance_constraint_stats_list.Viol_count 392
_Distance_constraint_stats_list.Viol_total 374.571
_Distance_constraint_stats_list.Viol_max 0.170
_Distance_constraint_stats_list.Viol_rms 0.0251
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0074
_Distance_constraint_stats_list.Viol_average_violations_only 0.0478
_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 2 ILE 3.082 0.088 8 0 "[ . 1 . 2]"
1 3 ARG 1.370 0.084 16 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 SER 6.695 0.170 2 0 "[ . 1 . 2]"
1 8 TRP 6.439 0.158 15 0 "[ . 1 . 2]"
1 9 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LYS 0.943 0.048 20 0 "[ . 1 . 2]"
1 12 ALA 0.353 0.018 4 0 "[ . 1 . 2]"
1 13 PHE 0.003 0.002 3 0 "[ . 1 . 2]"
1 14 LYS 0.003 0.002 3 0 "[ . 1 . 2]"
1 15 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ARG 0.029 0.011 16 0 "[ . 1 . 2]"
1 17 VAL 0.630 0.033 19 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 LYS 0.142 0.024 16 0 "[ . 1 . 2]"
1 20 ARG 1.197 0.040 16 0 "[ . 1 . 2]"
1 21 LEU 1.036 0.037 17 0 "[ . 1 . 2]"
1 22 LEU 1.661 0.054 15 0 "[ . 1 . 2]"
1 23 ALA 1.660 0.054 15 0 "[ . 1 . 2]"
1 24 MET 0.065 0.007 10 0 "[ . 1 . 2]"
1 25 LEU 0.099 0.010 4 0 "[ . 1 . 2]"
1 26 ARG 0.118 0.051 5 0 "[ . 1 . 2]"
1 27 GLN 0.430 0.052 13 0 "[ . 1 . 2]"
1 28 HIS 0.398 0.032 17 0 "[ . 1 . 2]"
1 29 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 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 30 PHE H 1 30 PHE HA . . 2.830 2.783 2.759 2.822 . 0 0 "[ . 1 . 2]" 2
2 1 30 PHE H 1 30 PHE HB3 . . 3.520 2.663 2.420 2.817 . 0 0 "[ . 1 . 2]" 2
3 1 30 PHE H 1 30 PHE HB2 . . 2.930 2.410 2.279 2.654 . 0 0 "[ . 1 . 2]" 2
4 1 28 HIS H 1 28 HIS HA . . 2.740 2.760 2.758 2.772 0.032 17 0 "[ . 1 . 2]" 2
5 1 28 HIS H 1 28 HIS HB3 . . 3.330 2.711 2.553 2.828 . 0 0 "[ . 1 . 2]" 2
6 1 28 HIS H 1 28 HIS HB2 . . 2.900 2.370 2.272 2.513 . 0 0 "[ . 1 . 2]" 2
7 1 22 LEU H 1 22 LEU HA . . 2.930 2.870 2.867 2.871 . 0 0 "[ . 1 . 2]" 2
8 1 21 LEU H 1 21 LEU HA . . 2.870 2.770 2.768 2.775 . 0 0 "[ . 1 . 2]" 2
9 1 18 LEU H 1 18 LEU HA . . 2.830 2.763 2.758 2.789 . 0 0 "[ . 1 . 2]" 2
10 1 19 LYS H 1 19 LYS HA . . 2.900 2.891 2.877 2.899 . 0 0 "[ . 1 . 2]" 2
11 1 25 LEU H 1 25 LEU HA . . 2.800 2.766 2.758 2.810 0.010 5 0 "[ . 1 . 2]" 2
12 1 17 VAL H 1 17 VAL HA . . 2.800 2.761 2.758 2.805 0.005 16 0 "[ . 1 . 2]" 2
13 1 10 CYS H 1 10 CYS HA . . 2.400 2.277 2.273 2.279 . 0 0 "[ . 1 . 2]" 2
14 1 8 TRP HA 1 9 LYS H . . 2.740 2.499 2.493 2.508 . 0 0 "[ . 1 . 2]" 2
15 1 8 TRP H 1 8 TRP HB2 . . 3.390 2.263 2.262 2.266 . 0 0 "[ . 1 . 2]" 2
16 1 8 TRP H 1 8 TRP HB3 . . 3.390 3.546 3.545 3.548 0.158 15 0 "[ . 1 . 2]" 2
17 1 18 LEU H 1 19 LYS H . . 3.330 2.816 2.719 2.844 . 0 0 "[ . 1 . 2]" 2
18 1 19 LYS HA 1 20 ARG H . . 3.550 3.512 3.505 3.531 . 0 0 "[ . 1 . 2]" 2
19 1 19 LYS H 1 20 ARG H . . 2.990 2.363 2.329 2.425 . 0 0 "[ . 1 . 2]" 2
20 1 20 ARG H 1 20 ARG QB . . 3.740 2.221 2.045 2.408 . 0 0 "[ . 1 . 2]" 2
21 1 20 ARG H 1 21 LEU H . . 2.800 2.828 2.818 2.837 0.037 17 0 "[ . 1 . 2]" 2
22 1 20 ARG QB 1 21 LEU H . . 4.210 2.524 2.468 2.632 . 0 0 "[ . 1 . 2]" 2
23 1 21 LEU QB 1 22 LEU H . . 6.380 2.777 2.705 2.832 . 0 0 "[ . 1 . 2]" 2
24 1 21 LEU HA 1 22 LEU H . . 3.480 3.504 3.500 3.507 0.027 17 0 "[ . 1 . 2]" 2
25 1 22 LEU H 1 23 ALA H . . 2.870 2.649 2.645 2.662 . 0 0 "[ . 1 . 2]" 2
26 1 23 ALA H 1 24 MET H . . 2.830 2.829 2.822 2.837 0.007 10 0 "[ . 1 . 2]" 2
27 1 24 MET H 1 24 MET HB2 . . 3.140 2.552 2.398 2.764 . 0 0 "[ . 1 . 2]" 2
28 1 24 MET H 1 24 MET HB3 . . 2.740 2.561 2.358 2.716 . 0 0 "[ . 1 . 2]" 2
29 1 12 ALA H 1 12 ALA HA . . 2.740 2.758 2.757 2.758 0.018 4 0 "[ . 1 . 2]" 2
30 1 14 LYS H 1 14 LYS HB2 . . 2.830 2.419 2.261 2.568 . 0 0 "[ . 1 . 2]" 2
31 1 14 LYS H 1 14 LYS HB3 . . 2.830 2.632 2.480 2.817 . 0 0 "[ . 1 . 2]" 2
32 1 13 PHE H 1 13 PHE HB3 . . 2.800 2.771 2.720 2.800 . 0 0 "[ . 1 . 2]" 2
33 1 13 PHE H 1 13 PHE HB2 . . 2.710 2.311 2.288 2.354 . 0 0 "[ . 1 . 2]" 2
34 1 13 PHE HB3 1 14 LYS H . . 3.080 2.024 1.970 2.083 . 0 0 "[ . 1 . 2]" 2
35 1 29 ALA HA 1 30 PHE H . . 2.620 2.302 2.160 2.517 . 0 0 "[ . 1 . 2]" 2
36 1 22 LEU HB3 1 23 ALA H . . 2.990 3.039 3.033 3.044 0.054 15 0 "[ . 1 . 2]" 2
37 1 22 LEU HB2 1 23 ALA H . . 2.990 2.403 2.393 2.408 . 0 0 "[ . 1 . 2]" 2
38 1 28 HIS HA 1 29 ALA H . . 2.870 2.304 2.229 2.421 . 0 0 "[ . 1 . 2]" 2
39 1 28 HIS HB2 1 29 ALA H . . 4.260 4.005 3.907 4.151 . 0 0 "[ . 1 . 2]" 2
40 1 28 HIS HB3 1 29 ALA H . . 3.860 3.687 3.330 3.855 . 0 0 "[ . 1 . 2]" 2
41 1 27 GLN H 1 28 HIS H . . 3.020 2.381 1.891 3.022 0.002 1 0 "[ . 1 . 2]" 2
42 1 13 PHE HB2 1 14 LYS H . . 3.450 3.432 3.396 3.450 0.000 3 0 "[ . 1 . 2]" 2
43 1 13 PHE H 1 13 PHE HA . . 2.830 2.791 2.776 2.804 . 0 0 "[ . 1 . 2]" 2
44 1 13 PHE H 1 14 LYS H . . 2.990 2.985 2.958 2.992 0.002 3 0 "[ . 1 . 2]" 2
45 1 12 ALA H 1 13 PHE H . . 3.080 2.823 2.815 2.849 . 0 0 "[ . 1 . 2]" 2
46 1 15 GLN H 1 15 GLN HA . . 2.830 2.791 2.762 2.830 . 0 0 "[ . 1 . 2]" 2
47 1 11 LYS H 1 11 LYS HA . . 2.710 2.757 2.756 2.758 0.048 20 0 "[ . 1 . 2]" 2
48 1 27 GLN H 1 27 GLN HA . . 2.870 2.850 2.786 2.922 0.052 13 0 "[ . 1 . 2]" 2
49 1 10 CYS HA 1 11 LYS H . . 2.990 2.405 2.252 2.553 . 0 0 "[ . 1 . 2]" 2
50 1 17 VAL HA 1 17 VAL HB . . 2.990 3.021 3.020 3.023 0.033 19 0 "[ . 1 . 2]" 2
51 1 27 GLN HA 1 28 HIS H . . 3.170 2.854 2.426 2.998 . 0 0 "[ . 1 . 2]" 2
52 1 11 LYS HA 1 12 ALA H . . 3.210 2.168 2.141 2.316 . 0 0 "[ . 1 . 2]" 2
53 1 12 ALA HA 1 13 PHE H . . 3.550 3.537 3.533 3.547 . 0 0 "[ . 1 . 2]" 2
54 1 24 MET H 1 24 MET HA . . 2.870 2.869 2.864 2.874 0.004 10 0 "[ . 1 . 2]" 2
55 1 7 SER HB3 1 8 TRP H . . 4.140 4.160 4.158 4.167 0.027 12 0 "[ . 1 . 2]" 2
56 1 16 ARG H 1 17 VAL H . . 2.590 2.565 2.513 2.588 . 0 0 "[ . 1 . 2]" 2
57 1 16 ARG HA 1 19 LYS H . . 3.520 3.521 3.519 3.531 0.011 16 0 "[ . 1 . 2]" 2
58 1 17 VAL H 1 17 VAL HB . . 2.960 2.637 2.534 2.687 . 0 0 "[ . 1 . 2]" 2
59 1 14 LYS HA 1 17 VAL HB . . 3.860 2.489 2.326 2.775 . 0 0 "[ . 1 . 2]" 2
60 1 25 LEU QB 1 26 ARG H . . 4.550 2.416 1.959 2.651 . 0 0 "[ . 1 . 2]" 2
61 1 17 VAL HA 1 20 ARG QB . . 4.550 2.048 1.962 2.239 . 0 0 "[ . 1 . 2]" 2
62 1 7 SER H 1 7 SER HA . . 2.620 2.789 2.788 2.790 0.170 2 0 "[ . 1 . 2]" 2
63 1 7 SER HA 1 8 TRP H . . 3.140 2.138 2.137 2.138 . 0 0 "[ . 1 . 2]" 2
64 1 7 SER HB2 1 8 TRP H . . 4.140 3.552 3.548 3.563 . 0 0 "[ . 1 . 2]" 2
65 1 5 PRO HA 1 6 LYS H . . 3.020 2.429 2.424 2.448 . 0 0 "[ . 1 . 2]" 2
66 1 6 LYS H 1 6 LYS HA . . 2.430 2.279 2.278 2.281 . 0 0 "[ . 1 . 2]" 2
67 1 6 LYS H 1 7 SER H . . 3.550 3.079 3.022 3.149 . 0 0 "[ . 1 . 2]" 2
68 1 2 ILE HA 1 3 ARG H . . 2.960 2.356 2.353 2.358 . 0 0 "[ . 1 . 2]" 2
69 1 10 CYS H 1 11 LYS H . . 3.950 3.170 2.970 3.395 . 0 0 "[ . 1 . 2]" 2
70 1 2 ILE H 1 2 ILE HB . . 2.620 2.706 2.698 2.708 0.088 8 0 "[ . 1 . 2]" 2
71 1 2 ILE HB 1 3 ARG H . . 3.390 3.458 3.455 3.474 0.084 16 0 "[ . 1 . 2]" 2
72 1 7 SER H 1 8 TRP H . . 3.730 3.802 3.793 3.805 0.075 16 0 "[ . 1 . 2]" 2
73 1 15 GLN H 1 16 ARG H . . 3.020 2.762 2.689 2.851 . 0 0 "[ . 1 . 2]" 2
74 1 26 ARG H 1 27 GLN H . . 3.110 2.783 2.594 3.115 0.005 5 0 "[ . 1 . 2]" 2
75 1 17 VAL HA 1 20 ARG H . . 3.550 3.163 3.134 3.245 . 0 0 "[ . 1 . 2]" 2
76 1 17 VAL HB 1 18 LEU H . . 2.740 2.634 2.574 2.695 . 0 0 "[ . 1 . 2]" 2
77 1 22 LEU HA 1 25 LEU H . . 3.360 3.343 3.306 3.370 0.010 4 0 "[ . 1 . 2]" 2
78 1 20 ARG HA 1 23 ALA H . . 3.450 3.482 3.477 3.490 0.040 16 0 "[ . 1 . 2]" 2
79 1 19 LYS HA 1 22 LEU H . . 3.390 3.396 3.390 3.414 0.024 16 0 "[ . 1 . 2]" 2
80 1 8 TRP HA 1 8 TRP HD1 . . 2.960 2.615 2.548 2.734 . 0 0 "[ . 1 . 2]" 2
81 1 8 TRP H 1 8 TRP HD1 . . 3.390 2.815 2.740 2.859 . 0 0 "[ . 1 . 2]" 2
82 1 8 TRP HB3 1 8 TRP HE3 . . 3.550 2.547 2.497 2.577 . 0 0 "[ . 1 . 2]" 2
83 1 8 TRP HB2 1 8 TRP HE3 . . 3.550 3.426 3.379 3.506 . 0 0 "[ . 1 . 2]" 2
84 1 21 LEU H 1 21 LEU HG . . 5.500 4.148 3.384 4.508 . 0 0 "[ . 1 . 2]" 2
85 1 21 LEU HG 1 22 LEU H . . 5.500 4.904 4.133 5.301 . 0 0 "[ . 1 . 2]" 2
86 1 13 PHE QD 1 14 LYS H . . 7.630 3.381 3.070 3.658 . 0 0 "[ . 1 . 2]" 2
87 1 16 ARG H 1 16 ARG HD2 . . 4.720 3.835 2.488 4.457 . 0 0 "[ . 1 . 2]" 2
88 1 16 ARG H 1 16 ARG HD3 . . 4.720 3.838 2.646 4.721 0.001 13 0 "[ . 1 . 2]" 2
89 1 24 MET H 1 24 MET HG2 . . 4.880 4.511 4.414 4.650 . 0 0 "[ . 1 . 2]" 2
90 1 24 MET H 1 24 MET HG3 . . 4.880 4.488 4.396 4.665 . 0 0 "[ . 1 . 2]" 2
91 1 13 PHE QD 1 17 VAL HB . . 6.540 4.853 4.161 5.499 . 0 0 "[ . 1 . 2]" 2
92 1 29 ALA HA 1 30 PHE QR . . 7.960 5.762 5.560 5.867 . 0 0 "[ . 1 . 2]" 2
93 1 12 ALA H 1 13 PHE QD . . 7.010 6.434 6.414 6.460 . 0 0 "[ . 1 . 2]" 2
94 1 15 GLN H 1 15 GLN HG2 . . 3.950 2.742 2.441 3.768 . 0 0 "[ . 1 . 2]" 2
95 1 15 GLN H 1 15 GLN HG3 . . 3.950 3.333 2.555 3.697 . 0 0 "[ . 1 . 2]" 2
96 1 23 ALA H 1 23 ALA MB . . 3.480 2.146 2.028 2.236 . 0 0 "[ . 1 . 2]" 2
97 1 29 ALA MB 1 30 PHE H . . 4.910 3.019 2.369 3.674 . 0 0 "[ . 1 . 2]" 2
98 1 29 ALA MB 1 30 PHE QR . . 8.980 5.432 5.039 5.814 . 0 0 "[ . 1 . 2]" 2
99 1 17 VAL MG1 1 18 LEU H . . 5.250 3.540 3.462 3.665 . 0 0 "[ . 1 . 2]" 2
100 1 17 VAL MG2 1 18 LEU H . . 5.250 3.812 3.746 3.886 . 0 0 "[ . 1 . 2]" 2
101 1 18 LEU H 1 18 LEU MD1 . . 4.600 4.068 3.730 4.258 . 0 0 "[ . 1 . 2]" 2
102 1 18 LEU H 1 18 LEU MD2 . . 4.600 4.150 3.684 4.328 . 0 0 "[ . 1 . 2]" 2
103 1 23 ALA MB 1 24 MET H . . 4.320 2.641 2.566 2.722 . 0 0 "[ . 1 . 2]" 2
104 1 12 ALA MB 1 13 PHE H . . 4.160 2.591 2.515 2.718 . 0 0 "[ . 1 . 2]" 2
105 1 20 ARG HA 1 23 ALA MB . . 6.020 2.656 2.557 2.820 . 0 0 "[ . 1 . 2]" 2
106 1 7 SER H 1 7 SER QB . . 3.480 3.440 3.439 3.440 . 0 0 "[ . 1 . 2]" 2
107 1 7 SER QB 1 8 TRP H . . 3.290 3.363 3.360 3.373 0.083 12 0 "[ . 1 . 2]" 2
108 1 8 TRP H 1 8 TRP QB . . 2.860 2.239 2.238 2.241 . 0 0 "[ . 1 . 2]" 2
109 1 8 TRP QB 1 8 TRP HE3 . . 2.980 2.481 2.447 2.501 . 0 0 "[ . 1 . 2]" 2
110 1 13 PHE QD 1 17 VAL QG . . 6.430 2.829 2.123 3.318 . 0 0 "[ . 1 . 2]" 2
111 1 13 PHE QE 1 17 VAL QG . . 7.620 2.940 2.375 3.433 . 0 0 "[ . 1 . 2]" 2
112 1 15 GLN H 1 15 GLN QB . . 2.500 2.294 2.244 2.409 . 0 0 "[ . 1 . 2]" 2
113 1 15 GLN QB 1 16 ARG H . . 3.290 2.544 2.363 2.710 . 0 0 "[ . 1 . 2]" 2
114 1 16 ARG H 1 16 ARG QD . . 3.980 3.329 2.460 3.980 0.000 6 0 "[ . 1 . 2]" 2
115 1 16 ARG QB 1 17 VAL H . . 3.910 2.609 2.383 3.398 . 0 0 "[ . 1 . 2]" 2
116 1 17 VAL H 1 17 VAL QG . . 3.640 2.094 2.032 2.219 . 0 0 "[ . 1 . 2]" 2
117 1 17 VAL QG 1 18 LEU H . . 4.450 3.257 3.224 3.315 . 0 0 "[ . 1 . 2]" 2
118 1 18 LEU H 1 18 LEU QB . . 2.620 2.211 2.154 2.232 . 0 0 "[ . 1 . 2]" 2
119 1 18 LEU H 1 18 LEU QD . . 3.940 3.645 3.475 3.718 . 0 0 "[ . 1 . 2]" 2
120 1 18 LEU QB 1 19 LYS H . . 3.170 2.510 2.441 2.621 . 0 0 "[ . 1 . 2]" 2
121 1 18 LEU QD 1 19 LYS H . . 5.050 3.484 2.834 3.951 . 0 0 "[ . 1 . 2]" 2
122 1 21 LEU H 1 21 LEU QD . . 4.400 3.280 2.462 3.709 . 0 0 "[ . 1 . 2]" 2
123 1 21 LEU QD 1 22 LEU H . . 5.410 3.942 3.175 4.213 . 0 0 "[ . 1 . 2]" 2
124 1 24 MET H 1 24 MET QG . . 4.230 4.005 3.943 4.071 . 0 0 "[ . 1 . 2]" 2
125 1 26 ARG H 1 26 ARG QB . . 2.630 2.411 2.048 2.681 0.051 5 0 "[ . 1 . 2]" 2
126 1 27 GLN HA 1 27 GLN QB . . 2.630 2.351 2.173 2.526 . 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 36
_Distance_constraint_stats_list.Viol_count 707
_Distance_constraint_stats_list.Viol_total 5060.043
_Distance_constraint_stats_list.Viol_max 0.695
_Distance_constraint_stats_list.Viol_rms 0.1536
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3514
_Distance_constraint_stats_list.Viol_average_violations_only 0.3579
_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 7 SER 13.940 0.403 12 0 "[ . 1 . 2]"
1 9 LYS 13.940 0.403 12 0 "[ . 1 . 2]"
1 11 LYS 15.460 0.496 16 0 "[ . 1 . 2]"
1 12 ALA 26.941 0.619 14 20 [*******-*****+******]
1 13 PHE 19.653 0.610 14 9 "[* *-* * 1* *+. * 2]"
1 14 LYS 26.623 0.642 3 17 "[**+*.*********. **-*]"
1 15 GLN 15.460 0.496 16 0 "[ . 1 . 2]"
1 16 ARG 39.534 0.619 14 20 [*******-*****+******]
1 17 VAL 46.881 0.636 18 20 [***-*************+**]
1 18 LEU 26.623 0.642 3 17 "[**+*.*********. **-*]"
1 19 LYS 43.183 0.643 17 20 [******-*********+***]
1 20 ARG 30.933 0.502 15 2 "[ . - + 2]"
1 21 LEU 48.699 0.636 18 20 [***************-*+**]
1 22 LEU 43.008 0.695 17 20 [****************+*-*]
1 23 ALA 27.745 0.643 17 20 [******-*********+***]
1 24 MET 18.340 0.502 15 2 "[ . - + 2]"
1 25 LEU 21.471 0.403 5 0 "[ . 1 . 2]"
1 26 ARG 27.570 0.695 17 20 [****************+*-*]
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 7 SER O 1 9 LYS H . . 1.700 2.078 2.068 2.103 0.403 12 0 "[ . 1 . 2]" 3
2 1 7 SER C 1 9 LYS H . . 2.600 2.600 2.598 2.605 0.005 20 0 "[ . 1 . 2]" 3
3 1 7 SER O 1 9 LYS N . . 2.600 2.919 2.909 2.945 0.345 13 0 "[ . 1 . 2]" 3
4 1 11 LYS O 1 15 GLN H . . 1.700 1.858 1.803 1.949 0.249 16 0 "[ . 1 . 2]" 3
5 1 11 LYS C 1 15 GLN H . . 2.600 3.041 3.010 3.096 0.496 16 0 "[ . 1 . 2]" 3
6 1 11 LYS O 1 15 GLN N . . 2.600 2.774 2.750 2.851 0.251 11 0 "[ . 1 . 2]" 3
7 1 12 ALA O 1 16 ARG H . . 1.700 2.084 2.035 2.100 0.400 5 0 "[ . 1 . 2]" 3
8 1 12 ALA C 1 16 ARG H . . 2.600 3.176 3.126 3.219 0.619 14 20 [*******-*****+******] 3
9 1 12 ALA O 1 16 ARG N . . 2.600 2.988 2.937 3.001 0.401 16 0 "[ . 1 . 2]" 3
10 1 13 PHE O 1 17 VAL H . . 1.700 1.903 1.802 2.027 0.327 3 0 "[ . 1 . 2]" 3
11 1 13 PHE C 1 17 VAL H . . 2.600 3.102 3.023 3.210 0.610 14 9 "[* *-* * 1* *+. * 2]" 3
12 1 13 PHE O 1 17 VAL N . . 2.600 2.878 2.770 3.000 0.400 14 0 "[ . 1 . 2]" 3
13 1 14 LYS O 1 18 LEU H . . 1.700 2.080 2.045 2.101 0.401 16 0 "[ . 1 . 2]" 3
14 1 14 LYS C 1 18 LEU H . . 2.600 3.163 2.974 3.242 0.642 3 17 "[**+*.*********. **-*]" 3
15 1 14 LYS O 1 18 LEU N . . 2.600 2.989 2.935 3.001 0.401 17 0 "[ . 1 . 2]" 3
16 1 16 ARG O 1 20 ARG H . . 1.700 1.811 1.800 1.850 0.150 13 0 "[ . 1 . 2]" 3
17 1 16 ARG C 1 20 ARG H . . 2.600 2.966 2.960 2.997 0.397 13 0 "[ . 1 . 2]" 3
18 1 16 ARG O 1 20 ARG N . . 2.600 2.753 2.749 2.793 0.193 13 0 "[ . 1 . 2]" 3
19 1 17 VAL O 1 21 LEU H . . 1.700 2.044 2.040 2.051 0.351 14 0 "[ . 1 . 2]" 3
20 1 17 VAL C 1 21 LEU H . . 2.600 3.217 3.173 3.236 0.636 18 20 [***************-*+**] 3
21 1 17 VAL O 1 21 LEU N . . 2.600 3.000 2.996 3.001 0.401 6 0 "[ . 1 . 2]" 3
22 1 19 LYS O 1 22 LEU H . . 1.700 2.101 2.100 2.102 0.402 20 0 "[ . 1 . 2]" 3
23 1 19 LYS C 1 22 LEU H . . 2.600 2.732 2.723 2.738 0.138 17 0 "[ . 1 . 2]" 3
24 1 19 LYS O 1 22 LEU N . . 2.600 2.838 2.832 2.841 0.241 4 0 "[ . 1 . 2]" 3
25 1 19 LYS O 1 23 ALA H . . 1.700 2.044 2.043 2.046 0.346 17 0 "[ . 1 . 2]" 3
26 1 19 LYS C 1 23 ALA H . . 2.600 3.241 3.239 3.243 0.643 17 20 [******-*********+***] 3
27 1 19 LYS O 1 23 ALA N . . 2.600 3.002 3.002 3.003 0.403 5 0 "[ . 1 . 2]" 3
28 1 20 ARG O 1 24 MET H . . 1.700 1.895 1.872 1.921 0.221 15 0 "[ . 1 . 2]" 3
29 1 20 ARG C 1 24 MET H . . 2.600 3.078 3.057 3.102 0.502 15 2 "[ . - + 2]" 3
30 1 20 ARG O 1 24 MET N . . 2.600 2.843 2.821 2.868 0.268 15 0 "[ . 1 . 2]" 3
31 1 21 LEU O 1 25 LEU H . . 1.700 2.102 2.101 2.103 0.403 5 0 "[ . 1 . 2]" 3
32 1 21 LEU C 1 25 LEU H . . 2.600 2.945 2.941 2.967 0.367 5 0 "[ . 1 . 2]" 3
33 1 21 LEU O 1 25 LEU N . . 2.600 2.927 2.915 2.943 0.343 5 0 "[ . 1 . 2]" 3
34 1 22 LEU O 1 26 ARG H . . 1.700 2.039 1.904 2.102 0.402 5 0 "[ . 1 . 2]" 3
35 1 22 LEU C 1 26 ARG H . . 2.600 3.252 3.112 3.295 0.695 17 20 [****************+*-*] 3
36 1 22 LEU O 1 26 ARG N . . 2.600 2.988 2.850 3.007 0.407 17 0 "[ . 1 . 2]" 3
stop_
save_
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