NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
585768 |
2mic   |
19673 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mic
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 145
_Distance_constraint_stats_list.Viol_count 213
_Distance_constraint_stats_list.Viol_total 91.102
_Distance_constraint_stats_list.Viol_max 0.260
_Distance_constraint_stats_list.Viol_rms 0.0239
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0063
_Distance_constraint_stats_list.Viol_average_violations_only 0.0428
_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 0.013 0.013 5 0 "[ . 1]"
1 3 ARG 0.013 0.013 5 0 "[ . 1]"
1 4 GLY 0.000 0.000 . 0 "[ . 1]"
1 5 THR 0.000 0.000 . 0 "[ . 1]"
1 6 THR 1.355 0.260 9 0 "[ . 1]"
1 7 ASP 1.541 0.260 9 0 "[ . 1]"
1 8 ASN 0.816 0.122 1 0 "[ . 1]"
1 9 LEU 0.805 0.121 1 0 "[ . 1]"
1 10 ILE 0.000 0.000 . 0 "[ . 1]"
1 12 VAL 0.629 0.121 1 0 "[ . 1]"
1 13 TYR 0.631 0.085 4 0 "[ . 1]"
1 14 CYS 0.126 0.069 8 0 "[ . 1]"
1 15 SER 0.017 0.017 10 0 "[ . 1]"
1 16 ILE 1.068 0.085 4 0 "[ . 1]"
1 17 LEU 0.800 0.147 10 0 "[ . 1]"
1 18 ALA 0.685 0.147 10 0 "[ . 1]"
1 19 ALA 1.129 0.104 8 0 "[ . 1]"
1 20 VAL 0.721 0.104 8 0 "[ . 1]"
1 21 VAL 0.289 0.129 8 0 "[ . 1]"
1 22 VAL 0.126 0.066 8 0 "[ . 1]"
1 23 GLY 0.544 0.089 8 0 "[ . 1]"
1 24 LEU 0.742 0.129 8 0 "[ . 1]"
1 25 VAL 0.819 0.095 6 0 "[ . 1]"
1 26 ALA 0.390 0.052 8 0 "[ . 1]"
1 27 TYR 0.231 0.026 8 0 "[ . 1]"
1 28 ILE 0.050 0.011 6 0 "[ . 1]"
1 29 ALA 0.825 0.083 8 0 "[ . 1]"
1 30 PHE 1.861 0.211 6 0 "[ . 1]"
1 31 LYS 0.946 0.211 6 0 "[ . 1]"
1 32 ARG 0.000 0.000 . 0 "[ . 1]"
1 33 TRP 0.110 0.026 2 0 "[ . 1]"
1 34 ASN 0.414 0.112 8 0 "[ . 1]"
1 35 SER 0.105 0.084 5 0 "[ . 1]"
1 36 SER 0.420 0.112 8 0 "[ . 1]"
1 37 LYS 0.000 0.000 . 0 "[ . 1]"
1 38 GLN 0.000 0.000 . 0 "[ . 1]"
1 39 ASN 0.000 0.000 . 0 "[ . 1]"
1 40 LYS 0.000 0.000 . 0 "[ . 1]"
1 41 GLN 0.000 0.000 . 0 "[ . 1]"
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 20 VAL HB 1 21 VAL H . . 3.420 2.528 2.331 2.854 . 0 0 "[ . 1]" 1
2 1 21 VAL H 1 22 VAL H . . 3.330 2.791 2.575 2.937 . 0 0 "[ . 1]" 1
3 1 18 ALA HA 1 21 VAL H . . 3.660 3.632 3.493 3.709 0.049 8 0 "[ . 1]" 1
4 1 9 LEU H 1 10 ILE H . . 3.390 2.435 1.920 2.844 . 0 0 "[ . 1]" 1
5 1 24 LEU H 1 25 VAL H . . 3.090 2.971 2.817 3.035 . 0 0 "[ . 1]" 1
6 1 14 CYS HB2 1 15 SER H . . 3.990 3.628 3.069 3.779 . 0 0 "[ . 1]" 1
7 1 14 CYS HB3 1 15 SER H . . 3.990 2.941 2.843 3.124 . 0 0 "[ . 1]" 1
8 1 26 ALA HA 1 30 PHE H . . 3.250 3.260 3.252 3.277 0.027 5 0 "[ . 1]" 1
9 1 29 ALA MB 1 30 PHE H . . 2.770 2.220 2.108 2.468 . 0 0 "[ . 1]" 1
10 1 27 TYR HB3 1 28 ILE H . . 3.960 2.614 2.449 2.770 . 0 0 "[ . 1]" 1
11 1 27 TYR QD 1 28 ILE H . . 4.030 3.823 3.363 4.030 . 0 0 "[ . 1]" 1
12 1 27 TYR HB2 1 28 ILE H . . 4.000 3.893 3.746 3.962 . 0 0 "[ . 1]" 1
13 1 27 TYR H 1 28 ILE H . . 3.330 2.541 2.463 2.619 . 0 0 "[ . 1]" 1
14 1 6 THR MG 1 7 ASP H . . 3.200 2.808 1.868 3.359 0.159 7 0 "[ . 1]" 1
15 1 14 CYS HA 1 17 LEU H . . 3.890 3.726 3.689 3.784 . 0 0 "[ . 1]" 1
16 1 16 ILE HB 1 17 LEU H . . 3.240 2.671 2.507 2.722 . 0 0 "[ . 1]" 1
17 1 16 ILE H 1 17 LEU H . . 3.200 2.637 2.611 2.714 . 0 0 "[ . 1]" 1
18 1 31 LYS H 1 32 ARG H . . 3.400 2.626 2.465 2.772 . 0 0 "[ . 1]" 1
19 1 32 ARG H 1 33 TRP H . . 3.510 2.655 2.533 2.787 . 0 0 "[ . 1]" 1
20 1 17 LEU HA 1 20 VAL H . . 3.700 3.695 3.654 3.718 0.018 9 0 "[ . 1]" 1
21 1 19 ALA MB 1 20 VAL H . . 2.720 2.272 2.186 2.350 . 0 0 "[ . 1]" 1
22 1 35 SER QB 1 36 SER H . . 3.530 3.149 2.635 3.614 0.084 5 0 "[ . 1]" 1
23 1 35 SER H 1 36 SER H . . 3.820 2.256 1.854 2.607 . 0 0 "[ . 1]" 1
24 1 28 ILE H 1 29 ALA H . . 3.480 2.510 2.382 2.637 . 0 0 "[ . 1]" 1
25 1 28 ILE MG 1 29 ALA H . . 3.470 3.321 3.163 3.470 0.000 1 0 "[ . 1]" 1
26 1 28 ILE MD 1 29 ALA H . . 3.980 3.917 3.661 3.991 0.011 6 0 "[ . 1]" 1
27 1 28 ILE HB 1 29 ALA H . . 3.470 2.577 2.311 2.945 . 0 0 "[ . 1]" 1
28 1 33 TRP QB 1 34 ASN H . . 3.670 3.086 3.000 3.140 . 0 0 "[ . 1]" 1
29 1 34 ASN H 1 36 SER QB . . 4.370 4.398 4.345 4.482 0.112 8 0 "[ . 1]" 1
30 1 33 TRP HA 1 34 ASN H . . 3.410 3.417 3.397 3.436 0.026 2 0 "[ . 1]" 1
31 1 16 ILE HA 1 19 ALA H . . 3.870 3.775 3.723 3.826 . 0 0 "[ . 1]" 1
32 1 19 ALA H 1 20 VAL H . . 3.410 2.893 2.840 2.926 . 0 0 "[ . 1]" 1
33 1 18 ALA MB 1 19 ALA H . . 2.680 2.541 2.410 2.673 . 0 0 "[ . 1]" 1
34 1 18 ALA H 1 19 ALA H . . 3.490 2.876 2.808 2.907 . 0 0 "[ . 1]" 1
35 1 18 ALA HA 1 19 ALA H . . 3.560 3.552 3.528 3.562 0.002 10 0 "[ . 1]" 1
36 1 19 ALA HA 1 23 GLY H . . 3.860 3.908 3.868 3.949 0.089 8 0 "[ . 1]" 1
37 1 22 VAL MG1 1 23 GLY H . . 3.560 2.985 2.786 3.098 . 0 0 "[ . 1]" 1
38 1 22 VAL HB 1 23 GLY H . . 3.330 2.196 2.134 2.264 . 0 0 "[ . 1]" 1
39 1 30 PHE H 1 31 LYS H . . 3.420 2.815 2.559 3.076 . 0 0 "[ . 1]" 1
40 1 17 LEU HB2 1 18 ALA H . . 3.660 3.717 3.670 3.807 0.147 10 0 "[ . 1]" 1
41 1 17 LEU H 1 18 ALA H . . 3.200 2.813 2.748 2.982 . 0 0 "[ . 1]" 1
42 1 17 LEU HB3 1 18 ALA H . . 3.660 2.275 2.220 2.423 . 0 0 "[ . 1]" 1
43 1 24 LEU HA 1 26 ALA H . . 4.460 4.242 4.112 4.429 . 0 0 "[ . 1]" 1
44 1 25 VAL MG2 1 26 ALA H . . 3.840 3.867 3.847 3.892 0.052 8 0 "[ . 1]" 1
45 1 25 VAL HB 1 26 ALA H . . 3.520 2.794 2.690 2.876 . 0 0 "[ . 1]" 1
46 1 25 VAL H 1 26 ALA H . . 3.350 2.726 2.658 2.777 . 0 0 "[ . 1]" 1
47 1 25 VAL MG1 1 26 ALA H . . 3.680 3.619 3.492 3.692 0.012 4 0 "[ . 1]" 1
48 1 8 ASN H 1 9 LEU H . . 3.450 2.649 1.845 3.469 0.019 5 0 "[ . 1]" 1
49 1 12 VAL HA 1 16 ILE H . . 3.700 3.743 3.730 3.773 0.073 10 0 "[ . 1]" 1
50 1 13 TYR HA 1 16 ILE H . . 3.620 3.681 3.659 3.705 0.085 4 0 "[ . 1]" 1
51 1 34 ASN HB3 1 35 SER H . . 4.480 2.813 2.498 3.400 . 0 0 "[ . 1]" 1
52 1 34 ASN HB2 1 35 SER H . . 4.550 3.887 3.263 4.316 . 0 0 "[ . 1]" 1
53 1 34 ASN H 1 35 SER H . . 3.950 2.584 2.352 2.783 . 0 0 "[ . 1]" 1
54 1 32 ARG HA 1 35 SER H . . 4.830 3.931 3.631 4.310 . 0 0 "[ . 1]" 1
55 1 33 TRP H 1 34 ASN H . . 2.400 2.332 2.308 2.401 0.001 2 0 "[ . 1]" 1
56 1 2 THR MG 1 3 ARG H . . 4.240 3.157 1.934 3.921 . 0 0 "[ . 1]" 1
57 1 2 THR H 1 3 ARG H . . 4.530 4.064 2.380 4.465 . 0 0 "[ . 1]" 1
58 1 2 THR HB 1 3 ARG H . . 4.010 3.139 2.177 4.023 0.013 5 0 "[ . 1]" 1
59 1 26 ALA MB 1 27 TYR H . . 2.900 2.819 2.666 2.891 . 0 0 "[ . 1]" 1
60 1 26 ALA H 1 27 TYR H . . 3.350 2.502 2.424 2.577 . 0 0 "[ . 1]" 1
61 1 9 LEU QD 1 10 ILE H . . 3.980 3.543 2.211 3.819 . 0 0 "[ . 1]" 1
62 1 14 CYS QB 1 15 SER H . . 3.470 2.807 2.721 2.933 . 0 0 "[ . 1]" 1
63 1 17 LEU QD 1 18 ALA H . . 3.460 3.002 2.469 3.251 . 0 0 "[ . 1]" 1
64 1 22 VAL QG 1 23 GLY H . . 3.120 2.868 2.714 2.955 . 0 0 "[ . 1]" 1
65 1 23 GLY QA 1 27 TYR H . . 3.990 3.984 3.917 4.014 0.024 9 0 "[ . 1]" 1
66 1 27 TYR QB 1 28 ILE H . . 3.420 2.575 2.419 2.718 . 0 0 "[ . 1]" 1
67 1 30 PHE QB 1 31 LYS H . . 3.470 2.651 2.142 2.912 . 0 0 "[ . 1]" 1
68 1 31 LYS QB 1 32 ARG H . . 3.420 2.577 2.139 2.881 . 0 0 "[ . 1]" 1
69 1 34 ASN QB 1 35 SER H . . 3.990 2.740 2.465 3.281 . 0 0 "[ . 1]" 1
70 1 22 VAL MG1 1 23 GLY QA . . 4.330 3.122 2.924 3.263 . 0 0 "[ . 1]" 1
71 1 30 PHE HB2 1 31 LYS H . . 3.910 3.826 3.011 4.121 0.211 6 0 "[ . 1]" 1
72 1 17 LEU HA 1 20 VAL MG2 . . 2.990 2.888 2.659 3.000 0.010 1 0 "[ . 1]" 1
73 1 19 ALA MB 1 20 VAL MG2 . . 2.770 2.833 2.782 2.874 0.104 8 0 "[ . 1]" 1
74 1 28 ILE HA 1 29 ALA H . . 5.500 3.540 3.498 3.567 . 0 0 "[ . 1]" 1
75 1 22 VAL HA 1 25 VAL HB . . 3.390 3.384 3.267 3.456 0.066 8 0 "[ . 1]" 1
76 1 8 ASN HB2 1 9 LEU H . . 4.180 4.224 4.152 4.301 0.121 1 0 "[ . 1]" 1
77 1 27 TYR HA 1 28 ILE H . . 4.220 3.533 3.506 3.552 . 0 0 "[ . 1]" 1
78 1 26 ALA MB 1 27 TYR HA . . 4.110 3.876 3.812 3.908 . 0 0 "[ . 1]" 1
79 1 14 CYS HA 1 15 SER H . . 4.520 3.494 3.471 3.533 . 0 0 "[ . 1]" 1
80 1 14 CYS HA 1 17 LEU HB2 . . 4.020 3.800 3.633 3.981 . 0 0 "[ . 1]" 1
81 1 14 CYS HA 1 17 LEU HB3 . . 4.120 2.662 2.543 2.723 . 0 0 "[ . 1]" 1
82 1 14 CYS HA 1 17 LEU MD2 . . 2.990 2.990 2.885 3.059 0.069 8 0 "[ . 1]" 1
83 1 37 LYS HB2 1 38 GLN H . . 5.000 3.834 2.893 4.644 . 0 0 "[ . 1]" 1
84 1 8 ASN HA 1 9 LEU H . . 3.470 2.843 2.234 3.086 . 0 0 "[ . 1]" 1
85 1 23 GLY QA 1 26 ALA MB . . 3.260 2.312 2.276 2.356 . 0 0 "[ . 1]" 1
86 1 30 PHE HA 1 33 TRP QB . . 3.150 2.918 2.407 3.160 0.010 4 0 "[ . 1]" 1
87 1 24 LEU HA 1 27 TYR HB3 . . 3.190 2.904 2.746 3.121 . 0 0 "[ . 1]" 1
88 1 24 LEU HA 1 27 TYR QD . . 4.370 4.196 3.859 4.373 0.003 7 0 "[ . 1]" 1
89 1 24 LEU HA 1 27 TYR HB2 . . 3.510 3.516 3.462 3.536 0.026 8 0 "[ . 1]" 1
90 1 24 LEU HA 1 25 VAL H . . 3.810 3.570 3.566 3.572 . 0 0 "[ . 1]" 1
91 1 40 LYS HA 1 41 GLN H . . 4.500 2.515 2.172 3.570 . 0 0 "[ . 1]" 1
92 1 12 VAL MG1 1 13 TYR QB . . 3.910 3.503 3.142 3.746 . 0 0 "[ . 1]" 1
93 1 31 LYS HB3 1 32 ARG H . . 4.000 2.869 2.159 3.586 . 0 0 "[ . 1]" 1
94 1 12 VAL MG1 1 13 TYR HA . . 3.420 3.060 2.947 3.427 0.007 1 0 "[ . 1]" 1
95 1 12 VAL MG1 1 13 TYR QD . . 3.550 2.154 1.925 2.370 . 0 0 "[ . 1]" 1
96 1 30 PHE HA 1 31 LYS H . . 4.190 3.510 3.462 3.569 . 0 0 "[ . 1]" 1
97 1 16 ILE MG 1 17 LEU HA . . 3.470 3.447 3.392 3.474 0.004 8 0 "[ . 1]" 1
98 1 2 THR HA 1 3 ARG H . . 4.790 2.438 2.142 3.515 . 0 0 "[ . 1]" 1
99 1 18 ALA HA 1 21 VAL MG2 . . 2.980 2.803 2.507 2.980 . 8 0 "[ . 1]" 1
100 1 16 ILE HA 1 19 ALA MB . . 2.940 2.869 2.747 2.957 0.017 9 0 "[ . 1]" 1
101 1 4 GLY QA 1 10 ILE MD . . 3.390 3.060 2.209 3.329 . 0 0 "[ . 1]" 1
102 1 4 GLY QA 1 5 THR H . . 3.350 2.738 2.216 2.914 . 0 0 "[ . 1]" 1
103 1 19 ALA HA 1 22 VAL HB . . 3.410 2.947 2.786 3.190 . 0 0 "[ . 1]" 1
104 1 38 GLN HA 1 39 ASN H . . 4.490 2.566 2.147 3.571 . 0 0 "[ . 1]" 1
105 1 17 LEU HA 1 20 VAL HB . . 3.650 3.171 3.034 3.322 . 0 0 "[ . 1]" 1
106 1 8 ASN HB3 1 9 LEU H . . 4.170 4.135 4.011 4.259 0.089 3 0 "[ . 1]" 1
107 1 24 LEU HB2 1 25 VAL H . . 3.610 3.352 2.290 3.705 0.095 6 0 "[ . 1]" 1
108 1 7 ASP HA 1 8 ASN H . . 5.370 2.531 2.145 3.570 . 0 0 "[ . 1]" 1
109 1 36 SER QB 1 37 LYS H . . 3.950 3.342 2.583 3.949 . 0 0 "[ . 1]" 1
110 1 21 VAL HA 1 24 LEU QD . . 2.970 2.973 2.940 3.099 0.129 8 0 "[ . 1]" 1
111 1 35 SER HA 1 36 SER H . . 4.570 3.396 3.103 3.533 . 0 0 "[ . 1]" 1
112 1 6 THR HA 1 9 LEU QB . . 4.170 3.693 2.559 4.150 . 0 0 "[ . 1]" 1
113 1 26 ALA HA 1 27 TYR H . . 3.920 3.488 3.464 3.531 . 0 0 "[ . 1]" 1
114 1 13 TYR HA 1 16 ILE HB . . 3.960 3.074 2.933 3.177 . 0 0 "[ . 1]" 1
115 1 13 TYR HA 1 16 ILE MD . . 3.220 3.033 2.563 3.223 0.003 1 0 "[ . 1]" 1
116 1 32 ARG HA 1 33 TRP H . . 3.750 3.484 3.448 3.536 . 0 0 "[ . 1]" 1
117 1 3 ARG HB3 1 4 GLY H . . 4.460 3.587 2.058 4.459 . 0 0 "[ . 1]" 1
118 1 12 VAL MG2 1 13 TYR QD . . 4.220 4.104 3.174 4.229 0.009 9 0 "[ . 1]" 1
119 1 18 ALA HA 1 21 VAL HB . . 3.650 2.767 2.607 2.921 . 0 0 "[ . 1]" 1
120 1 5 THR HA 1 6 THR H . . 3.710 2.854 2.334 3.540 . 0 0 "[ . 1]" 1
121 1 3 ARG HA 1 4 GLY H . . 3.790 2.658 2.150 3.560 . 0 0 "[ . 1]" 1
122 1 15 SER HA 1 18 ALA MB . . 3.070 2.978 2.897 3.087 0.017 10 0 "[ . 1]" 1
123 1 25 VAL HA 1 26 ALA H . . 3.980 3.505 3.488 3.525 . 0 0 "[ . 1]" 1
124 1 25 VAL HA 1 28 ILE HB . . 3.390 3.115 2.985 3.278 . 0 0 "[ . 1]" 1
125 1 29 ALA HA 1 30 PHE H . . 3.490 3.570 3.557 3.573 0.083 8 0 "[ . 1]" 1
126 1 27 TYR QD 1 28 ILE MD . . 3.550 3.290 2.215 3.560 0.010 8 0 "[ . 1]" 1
127 1 6 THR HA 1 7 ASP H . . 3.300 2.884 2.143 3.560 0.260 9 0 "[ . 1]" 1
128 1 6 THR HA 1 9 LEU QD . . 3.420 3.313 2.897 3.446 0.026 6 0 "[ . 1]" 1
129 1 37 LYS HB3 1 38 GLN H . . 5.500 3.085 1.963 4.575 . 0 0 "[ . 1]" 1
130 1 7 ASP QB 1 8 ASN H . . 3.740 3.406 2.047 3.862 0.122 1 0 "[ . 1]" 1
131 1 25 VAL MG1 1 29 ALA MB . . 2.960 2.669 2.467 2.797 . 0 0 "[ . 1]" 1
132 1 37 LYS HA 1 38 GLN H . . 4.050 2.585 2.220 3.496 . 0 0 "[ . 1]" 1
133 1 24 LEU HB3 1 25 VAL H . . 3.670 2.342 2.141 2.968 . 0 0 "[ . 1]" 1
134 1 9 LEU HA 1 10 ILE H . . 3.820 3.550 3.505 3.571 . 0 0 "[ . 1]" 1
135 1 9 LEU HA 1 12 VAL HB . . 3.760 3.159 2.445 3.881 0.121 1 0 "[ . 1]" 1
136 1 36 SER HA 1 37 LYS H . . 4.220 2.684 2.168 3.550 . 0 0 "[ . 1]" 1
137 1 34 ASN HA 1 35 SER H . . 4.530 3.493 3.328 3.551 . 0 0 "[ . 1]" 1
138 1 24 LEU QD 1 27 TYR QD . . 4.130 3.694 3.430 4.064 . 0 0 "[ . 1]" 1
139 1 3 ARG HB2 1 4 GLY H . . 4.480 3.608 1.989 4.353 . 0 0 "[ . 1]" 1
140 1 31 LYS HA 1 32 ARG H . . 3.990 3.539 3.483 3.570 . 0 0 "[ . 1]" 1
141 1 39 ASN HA 1 40 LYS H . . 4.310 2.514 2.166 3.555 . 0 0 "[ . 1]" 1
142 1 15 SER HA 1 16 ILE H . . 3.820 3.560 3.548 3.565 . 0 0 "[ . 1]" 1
143 1 17 LEU MD2 1 18 ALA H . . 3.460 3.062 2.483 3.462 0.002 10 0 "[ . 1]" 1
144 1 13 TYR QD 1 16 ILE MD . . 3.650 3.417 3.219 3.558 . 0 0 "[ . 1]" 1
145 1 27 TYR H 1 28 ILE HB . . 5.150 4.750 4.533 4.916 . 0 0 "[ . 1]" 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 3
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 19.865
_Distance_constraint_stats_list.Viol_max 0.160
_Distance_constraint_stats_list.Viol_rms 0.0532
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0662
_Distance_constraint_stats_list.Viol_average_violations_only 0.0864
_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 14 CYS 1.986 0.160 9 0 "[ . 1]"
2 14 CYS 1.986 0.160 9 0 "[ . 1]"
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 14 CYS SG 2 14 CYS SG . . 2.000 1.969 1.892 2.062 0.062 3 0 "[ . 1]" 2
2 1 14 CYS SG 2 14 CYS CB . . 3.000 3.095 3.031 3.160 0.160 9 0 "[ . 1]" 2
3 1 14 CYS CB 2 14 CYS SG . . 3.000 3.097 3.053 3.139 0.139 3 0 "[ . 1]" 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 42
_Distance_constraint_stats_list.Viol_count 420
_Distance_constraint_stats_list.Viol_total 1651.312
_Distance_constraint_stats_list.Viol_max 0.715
_Distance_constraint_stats_list.Viol_rms 0.1668
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3932
_Distance_constraint_stats_list.Viol_average_violations_only 0.3932
_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 12 VAL 7.691 0.410 9 0 "[ . 1]"
1 13 TYR 7.806 0.471 10 0 "[ . 1]"
1 14 CYS 14.473 0.699 10 5 "[ *- ** +]"
1 15 SER 16.881 0.704 5 10 [****+*-***]
1 16 ILE 24.169 0.702 2 10 [*+******-*]
1 17 LEU 19.852 0.684 6 9 "[-** *+****]"
1 18 ALA 22.006 0.699 10 6 "[ *-*** +]"
1 19 ALA 30.955 0.709 5 10 [****+*-***]
1 20 VAL 27.668 0.702 2 10 [*+******-*]
1 21 VAL 22.926 0.715 8 10 [-******+**]
1 22 VAL 20.045 0.681 5 7 "[****+ *-1]"
1 23 GLY 23.155 0.709 5 10 [****+****-]
1 24 LEU 26.797 0.714 6 10 [**-**+****]
1 25 VAL 19.760 0.715 8 6 "[***-* + 1]"
1 26 ALA 12.512 0.681 5 7 "[****+ *-1]"
1 27 TYR 9.081 0.522 8 3 "[ .* + -]"
1 28 ILE 15.606 0.714 6 10 [*****+-***]
1 29 ALA 8.880 0.483 8 0 "[ . 1]"
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 12 VAL O 1 16 ILE H . . 1.700 1.872 1.795 2.005 0.305 9 0 "[ . 1]" 3
2 1 12 VAL C 1 16 ILE H . . 2.600 2.966 2.927 3.010 0.410 9 0 "[ . 1]" 3
3 1 12 VAL O 1 16 ILE N . . 2.600 2.831 2.750 2.953 0.353 9 0 "[ . 1]" 3
4 1 13 TYR O 1 17 LEU H . . 1.700 1.892 1.848 1.976 0.276 10 0 "[ . 1]" 3
5 1 13 TYR C 1 17 LEU H . . 2.600 2.987 2.946 3.071 0.471 10 0 "[ . 1]" 3
6 1 13 TYR O 1 17 LEU N . . 2.600 2.801 2.743 2.923 0.323 10 0 "[ . 1]" 3
7 1 14 CYS O 1 18 ALA H . . 1.700 2.165 2.087 2.196 0.496 3 0 "[ . 1]" 3
8 1 14 CYS C 1 18 ALA H . . 2.600 3.088 2.972 3.299 0.699 10 5 "[ *- ** +]" 3
9 1 14 CYS O 1 18 ALA N . . 2.600 3.094 2.991 3.159 0.559 10 5 "[ -* ** +]" 3
10 1 15 SER O 1 19 ALA H . . 1.700 2.188 2.125 2.203 0.503 9 3 "[ *. - +1]" 3
11 1 15 SER C 1 19 ALA H . . 2.600 3.269 3.231 3.304 0.704 5 10 [****+****-] 3
12 1 15 SER O 1 19 ALA N . . 2.600 3.131 3.079 3.157 0.557 8 8 "[ -*****+*1]" 3
13 1 16 ILE O 1 20 VAL H . . 1.700 2.159 1.924 2.204 0.504 2 2 "[ + . -1]" 3
14 1 16 ILE C 1 20 VAL H . . 2.600 3.260 3.102 3.302 0.702 2 10 [*+*******-] 3
15 1 16 ILE O 1 20 VAL N . . 2.600 3.128 2.891 3.174 0.574 9 9 [****-***+1] 3
16 1 17 LEU O 1 21 VAL H . . 1.700 1.989 1.855 2.085 0.385 9 0 "[ . 1]" 3
17 1 17 LEU C 1 21 VAL H . . 2.600 3.180 3.066 3.284 0.684 6 9 "[-** *+****]" 3
18 1 17 LEU O 1 21 VAL N . . 2.600 2.936 2.823 3.060 0.460 6 0 "[ . 1]" 3
19 1 18 ALA O 1 22 VAL H . . 1.700 1.831 1.781 1.997 0.297 4 0 "[ . 1]" 3
20 1 18 ALA C 1 22 VAL H . . 2.600 3.021 2.964 3.175 0.575 4 1 "[ +. 1]" 3
21 1 18 ALA O 1 22 VAL N . . 2.600 2.801 2.745 2.975 0.375 4 0 "[ . 1]" 3
22 1 19 ALA O 1 23 GLY H . . 1.700 2.049 2.008 2.117 0.417 5 0 "[ . 1]" 3
23 1 19 ALA C 1 23 GLY H . . 2.600 3.255 3.198 3.309 0.709 5 10 [**-*+*****] 3
24 1 19 ALA O 1 23 GLY N . . 2.600 3.004 2.969 3.066 0.466 5 0 "[ . 1]" 3
25 1 20 VAL O 1 24 LEU H . . 1.700 2.024 1.818 2.199 0.499 9 0 "[ . 1]" 3
26 1 20 VAL C 1 24 LEU H . . 2.600 3.078 2.938 3.240 0.640 8 5 "[ *- . *+*1]" 3
27 1 20 VAL O 1 24 LEU N . . 2.600 2.916 2.729 3.089 0.489 7 0 "[ . 1]" 3
28 1 21 VAL O 1 25 VAL H . . 1.700 1.956 1.819 2.103 0.403 8 0 "[ . 1]" 3
29 1 21 VAL C 1 25 VAL H . . 2.600 3.130 2.918 3.315 0.715 8 6 "[***-* + 1]" 3
30 1 21 VAL O 1 25 VAL N . . 2.600 2.902 2.734 3.058 0.458 2 0 "[ . 1]" 3
31 1 22 VAL O 1 26 ALA H . . 1.700 2.062 1.871 2.200 0.500 5 0 "[ . 1]" 3
32 1 22 VAL C 1 26 ALA H . . 2.600 3.166 2.966 3.281 0.681 5 7 "[****+ *-1]" 3
33 1 22 VAL O 1 26 ALA N . . 2.600 2.923 2.742 3.043 0.443 8 0 "[ . 1]" 3
34 1 23 GLY O 1 27 TYR H . . 1.700 1.977 1.869 2.103 0.403 8 0 "[ . 1]" 3
35 1 23 GLY C 1 27 TYR H . . 2.600 3.078 3.026 3.122 0.522 8 3 "[ .* + -]" 3
36 1 23 GLY O 1 27 TYR N . . 2.600 2.753 2.739 2.818 0.218 8 0 "[ . 1]" 3
37 1 24 LEU O 1 28 ILE H . . 1.700 2.113 2.092 2.132 0.432 6 0 "[ . 1]" 3
38 1 24 LEU C 1 28 ILE H . . 2.600 3.299 3.272 3.314 0.714 6 10 [*****+-***] 3
39 1 24 LEU O 1 28 ILE N . . 2.600 3.048 3.001 3.085 0.485 6 0 "[ . 1]" 3
40 1 25 VAL O 1 29 ALA H . . 1.700 1.951 1.861 2.088 0.388 4 0 "[ . 1]" 3
41 1 25 VAL C 1 29 ALA H . . 2.600 2.992 2.894 3.083 0.483 8 0 "[ . 1]" 3
42 1 25 VAL O 1 29 ALA N . . 2.600 2.845 2.741 2.981 0.381 4 0 "[ . 1]" 3
stop_
save_
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