NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641706 |
6gig   |
34271 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6gig
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 210
_Distance_constraint_stats_list.Viol_count 190
_Distance_constraint_stats_list.Viol_total 756.322
_Distance_constraint_stats_list.Viol_max 1.359
_Distance_constraint_stats_list.Viol_rms 0.1486
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0360
_Distance_constraint_stats_list.Viol_average_violations_only 0.3981
_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 1 MET 0.000 0.000 . 0 "[ . 1]"
1 2 ALA 0.004 0.004 1 0 "[ . 1]"
1 3 THR 0.065 0.043 10 0 "[ . 1]"
1 4 LYS 0.579 0.237 8 0 "[ . 1]"
1 5 HIS 0.518 0.237 8 0 "[ . 1]"
1 6 GLY 0.000 0.000 . 0 "[ . 1]"
1 7 LYS 0.273 0.193 9 0 "[ . 1]"
1 8 ASN 0.080 0.080 2 0 "[ . 1]"
1 9 SER 0.027 0.009 4 0 "[ . 1]"
1 10 TRP 6.144 0.664 1 6 "[+ **.* -*]"
1 11 LYS 0.133 0.051 5 0 "[ . 1]"
1 12 THR 7.648 0.836 1 10 [+-********]
1 13 LEU 15.315 0.836 1 10 [+*******-*]
1 14 TYR 21.566 1.126 6 10 [*-***+****]
1 15 LEU 10.370 1.359 3 10 [*-+*******]
1 16 LYS 0.000 0.000 . 0 "[ . 1]"
1 17 ILE 18.208 1.126 6 10 [***-*+****]
1 18 SER 0.211 0.135 6 0 "[ . 1]"
1 19 PHE 11.291 1.359 3 10 [**+******-]
1 20 LEU 7.067 0.623 7 4 "[- * * + 1]"
1 21 GLY 3.429 0.519 5 3 "[- * + 1]"
1 22 CYS 3.496 0.927 4 4 "[- +* * 1]"
1 23 LYS 4.963 1.011 4 4 "[- +* * 1]"
1 24 VAL 13.301 0.968 3 8 "[**+**** *]"
1 25 VAL 10.113 0.968 3 8 "[**+**-* *]"
1 26 VAL 0.000 0.000 . 0 "[ . 1]"
1 27 LEU 8.004 0.407 8 0 "[ . 1]"
1 28 LEU 8.456 0.353 5 0 "[ . 1]"
1 29 LYS 0.003 0.003 6 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 16 LYS HB2 1 17 ILE H . . 4.190 3.919 3.863 3.977 . 0 0 "[ . 1]" 1
2 1 16 LYS HB3 1 17 ILE H . . 4.260 2.593 2.508 2.676 . 0 0 "[ . 1]" 1
3 1 14 TYR HA 1 17 ILE H . . 4.010 2.964 2.777 3.056 . 0 0 "[ . 1]" 1
4 1 16 LYS HA 1 17 ILE H . . 4.560 3.515 3.505 3.531 . 0 0 "[ . 1]" 1
5 1 7 LYS HA 1 8 ASN H . . 3.340 2.603 2.157 3.420 0.080 2 0 "[ . 1]" 1
6 1 8 ASN H 1 9 SER H . . 5.210 2.165 1.921 3.752 . 0 0 "[ . 1]" 1
7 1 17 ILE H 1 18 SER H . . 4.520 2.671 2.625 2.713 . 0 0 "[ . 1]" 1
8 1 16 LYS H 1 17 ILE H . . 4.530 2.349 2.306 2.396 . 0 0 "[ . 1]" 1
9 1 4 LYS HA 1 5 HIS H . . 3.270 2.330 2.118 2.924 . 0 0 "[ . 1]" 1
10 1 4 LYS HB2 1 5 HIS H . . 4.680 4.351 4.049 4.521 . 0 0 "[ . 1]" 1
11 1 4 LYS HB3 1 5 HIS H . . 5.090 4.134 3.335 4.436 . 0 0 "[ . 1]" 1
12 1 5 HIS HB2 1 6 GLY H . . 5.190 4.381 3.521 4.634 . 0 0 "[ . 1]" 1
13 1 6 GLY HA2 1 7 LYS H . . 3.690 3.232 2.780 3.560 . 0 0 "[ . 1]" 1
14 1 6 GLY HA3 1 7 LYS H . . 3.580 3.028 2.372 3.550 . 0 0 "[ . 1]" 1
15 1 20 LEU H 1 21 GLY H . . 4.770 2.584 2.434 2.678 . 0 0 "[ . 1]" 1
16 1 20 LEU HG 1 21 GLY H . . 4.650 4.913 4.360 5.169 0.519 5 3 "[- * + 1]" 1
17 1 3 THR HA 1 4 LYS H . . 3.230 2.384 2.116 3.273 0.043 10 0 "[ . 1]" 1
18 1 3 THR HB 1 4 LYS H . . 4.260 3.927 2.863 4.278 0.018 6 0 "[ . 1]" 1
19 1 3 THR MG 1 4 LYS H . . 5.110 3.327 2.450 4.223 . 0 0 "[ . 1]" 1
20 1 9 SER H 1 10 TRP H . . 5.180 2.628 2.435 2.763 . 0 0 "[ . 1]" 1
21 1 19 PHE HA 1 20 LEU H . . 4.330 3.571 3.562 3.585 . 0 0 "[ . 1]" 1
22 1 19 PHE QD 1 20 LEU H . . 5.090 3.120 2.997 3.228 . 0 0 "[ . 1]" 1
23 1 16 LYS HA 1 20 LEU H . . 5.230 3.942 3.765 4.162 . 0 0 "[ . 1]" 1
24 1 17 ILE HA 1 20 LEU H . . 4.380 3.753 3.609 3.916 . 0 0 "[ . 1]" 1
25 1 10 TRP HA 1 14 TYR H . . 5.100 4.186 4.114 4.297 . 0 0 "[ . 1]" 1
26 1 11 LYS HA 1 14 TYR H . . 4.330 3.049 2.877 3.206 . 0 0 "[ . 1]" 1
27 1 13 LEU HG 1 14 TYR H . . 3.830 3.320 3.176 3.412 . 0 0 "[ . 1]" 1
28 1 13 LEU QD 1 14 TYR H . . 4.080 2.794 2.577 2.894 . 0 0 "[ . 1]" 1
29 1 14 TYR QD 1 15 LEU H . . 4.610 3.460 3.288 3.606 . 0 0 "[ . 1]" 1
30 1 15 LEU H 1 16 LYS H . . 4.520 2.310 2.273 2.370 . 0 0 "[ . 1]" 1
31 1 11 LYS HA 1 15 LEU H . . 4.570 3.976 3.619 4.289 . 0 0 "[ . 1]" 1
32 1 14 TYR HB3 1 15 LEU H . . 3.970 2.601 2.499 2.710 . 0 0 "[ . 1]" 1
33 1 14 TYR HB2 1 15 LEU H . . 4.110 3.849 3.775 3.969 . 0 0 "[ . 1]" 1
34 1 13 LEU H 1 14 TYR H . . 4.730 2.334 2.213 2.480 . 0 0 "[ . 1]" 1
35 1 16 LYS HA 1 19 PHE H . . 4.730 3.292 3.111 3.428 . 0 0 "[ . 1]" 1
36 1 14 TYR HA 1 15 LEU H . . 3.750 3.527 3.512 3.542 . 0 0 "[ . 1]" 1
37 1 15 LEU HA 1 18 SER H . . 4.110 2.814 2.559 3.053 . 0 0 "[ . 1]" 1
38 1 17 ILE HA 1 18 SER H . . 4.610 3.530 3.514 3.537 . 0 0 "[ . 1]" 1
39 1 17 ILE HB 1 18 SER H . . 3.860 2.684 2.546 2.847 . 0 0 "[ . 1]" 1
40 1 17 ILE MG 1 18 SER H . . 3.940 2.830 2.755 2.924 . 0 0 "[ . 1]" 1
41 1 2 ALA HA 1 3 THR H . . 3.340 2.801 2.163 3.344 0.004 1 0 "[ . 1]" 1
42 1 2 ALA MB 1 3 THR H . . 4.470 3.524 3.077 3.706 . 0 0 "[ . 1]" 1
43 1 9 SER HA 1 10 TRP H . . 3.870 3.380 3.281 3.463 . 0 0 "[ . 1]" 1
44 1 10 TRP H 1 11 LYS H . . 5.140 2.668 2.521 2.766 . 0 0 "[ . 1]" 1
45 1 9 SER HB2 1 10 TRP H . . 4.470 3.770 2.877 4.208 . 0 0 "[ . 1]" 1
46 1 9 SER HB3 1 10 TRP H . . 4.820 3.931 3.042 4.450 . 0 0 "[ . 1]" 1
47 1 27 LEU HA 1 28 LEU H . . 4.370 3.414 3.377 3.434 . 0 0 "[ . 1]" 1
48 1 27 LEU H 1 28 LEU H . . 4.130 2.695 2.582 2.735 . 0 0 "[ . 1]" 1
49 1 25 VAL HA 1 28 LEU H . . 4.620 3.834 3.716 3.890 . 0 0 "[ . 1]" 1
50 1 19 PHE HA 1 22 CYS H . . 5.280 3.610 3.510 3.774 . 0 0 "[ . 1]" 1
51 1 13 LEU HA 1 16 LYS H . . 4.220 3.867 3.708 3.982 . 0 0 "[ . 1]" 1
52 1 15 LEU HA 1 16 LYS H . . 4.180 3.373 3.341 3.428 . 0 0 "[ . 1]" 1
53 1 21 GLY QA 1 22 CYS H . . 4.050 2.776 2.682 2.859 . 0 0 "[ . 1]" 1
54 1 26 VAL HA 1 29 LYS H . . 4.860 3.352 3.233 3.556 . 0 0 "[ . 1]" 1
55 1 25 VAL HA 1 29 LYS H . . 5.330 4.553 3.987 5.204 . 0 0 "[ . 1]" 1
56 1 22 CYS HA 1 23 LYS H . . 4.220 3.471 3.437 3.504 . 0 0 "[ . 1]" 1
57 1 22 CYS QB 1 23 LYS H . . 5.210 2.951 2.862 3.078 . 0 0 "[ . 1]" 1
58 1 23 LYS H 1 24 VAL QG . . 4.780 3.829 3.759 3.915 . 0 0 "[ . 1]" 1
59 1 24 VAL H 1 25 VAL H . . 4.210 2.548 2.478 2.598 . 0 0 "[ . 1]" 1
60 1 22 CYS HA 1 24 VAL H . . 5.080 4.494 4.254 4.811 . 0 0 "[ . 1]" 1
61 1 23 LYS HA 1 24 VAL H . . 4.170 3.493 3.473 3.537 . 0 0 "[ . 1]" 1
62 1 26 VAL H 1 27 LEU H . . 4.120 2.504 2.465 2.563 . 0 0 "[ . 1]" 1
63 1 10 TRP HA 1 11 LYS H . . 4.590 3.508 3.491 3.526 . 0 0 "[ . 1]" 1
64 1 10 TRP HB2 1 11 LYS H . . 4.910 3.826 3.790 3.856 . 0 0 "[ . 1]" 1
65 1 10 TRP HB3 1 11 LYS H . . 4.850 4.081 3.994 4.144 . 0 0 "[ . 1]" 1
66 1 9 SER HA 1 12 THR H . . 4.980 3.657 3.459 4.076 . 0 0 "[ . 1]" 1
67 1 12 THR H 1 13 LEU QD . . 4.770 4.594 4.577 4.605 . 0 0 "[ . 1]" 1
68 1 24 VAL HA 1 25 VAL H . . 4.280 3.191 3.172 3.258 . 0 0 "[ . 1]" 1
69 1 10 TRP HA 1 13 LEU H . . 5.010 3.033 2.916 3.207 . 0 0 "[ . 1]" 1
70 1 12 THR HA 1 13 LEU H . . 4.200 3.488 3.432 3.524 . 0 0 "[ . 1]" 1
71 1 12 THR HB 1 13 LEU H . . 4.690 2.920 2.774 3.107 . 0 0 "[ . 1]" 1
72 1 12 THR MG 1 13 LEU H . . 5.000 2.920 2.489 3.160 . 0 0 "[ . 1]" 1
73 1 23 LYS HA 1 26 VAL H . . 4.810 3.424 3.145 3.589 . 0 0 "[ . 1]" 1
74 1 25 VAL HA 1 26 VAL H . . 4.530 3.413 3.386 3.439 . 0 0 "[ . 1]" 1
75 1 10 TRP HE3 1 14 TYR HB3 . . 4.240 3.240 2.398 3.519 . 0 0 "[ . 1]" 1
76 1 10 TRP HE3 1 14 TYR HB2 . . 4.000 1.836 1.800 1.929 . 0 0 "[ . 1]" 1
77 1 9 SER HA 1 10 TRP HD1 . . 5.270 5.243 5.214 5.278 0.008 4 0 "[ . 1]" 1
78 1 10 TRP HD1 1 11 LYS QG . . 5.230 4.518 3.729 5.031 . 0 0 "[ . 1]" 1
79 1 16 LYS HA 1 19 PHE QD . . 4.480 4.317 4.131 4.397 . 0 0 "[ . 1]" 1
80 1 19 PHE QD 1 22 CYS QB . . 4.940 4.602 4.434 4.654 . 0 0 "[ . 1]" 1
81 1 14 TYR QD 1 15 LEU HA . . 4.070 3.185 3.083 3.475 . 0 0 "[ . 1]" 1
82 1 11 LYS HA 1 14 TYR QD . . 3.850 3.860 3.837 3.901 0.051 5 0 "[ . 1]" 1
83 1 14 TYR QD 1 17 ILE HB . . 4.200 3.858 3.776 3.912 . 0 0 "[ . 1]" 1
84 1 14 TYR QD 1 17 ILE MG . . 3.220 3.697 3.542 3.832 0.612 6 3 "[ -.+ * 1]" 1
85 1 14 TYR QD 1 17 ILE MD . . 4.380 3.008 2.868 3.191 . 0 0 "[ . 1]" 1
86 1 14 TYR QE 1 15 LEU HA . . 5.190 4.523 4.365 4.970 . 0 0 "[ . 1]" 1
87 1 14 TYR QE 1 18 SER HB2 . . 5.260 4.422 3.400 5.395 0.135 6 0 "[ . 1]" 1
88 1 14 TYR QE 1 17 ILE HB . . 5.340 4.745 4.641 4.852 . 0 0 "[ . 1]" 1
89 1 14 TYR QE 1 15 LEU QB . . 6.000 5.706 5.633 5.776 . 0 0 "[ . 1]" 1
90 1 14 TYR QE 1 17 ILE MG . . 3.650 3.646 3.633 3.657 0.007 4 0 "[ . 1]" 1
91 1 14 TYR QE 1 17 ILE MD . . 5.550 4.073 3.895 4.240 . 0 0 "[ . 1]" 1
92 1 10 TRP HZ3 1 14 TYR HB3 . . 5.420 3.190 2.545 3.462 . 0 0 "[ . 1]" 1
93 1 10 TRP HZ3 1 14 TYR HB2 . . 4.970 2.741 2.603 3.004 . 0 0 "[ . 1]" 1
94 1 11 LYS HA 1 14 TYR HB2 . . 3.790 2.577 2.258 3.464 . 0 0 "[ . 1]" 1
95 1 10 TRP HZ3 1 13 LEU QD . . 6.000 4.304 4.261 4.325 . 0 0 "[ . 1]" 1
96 1 24 VAL HA 1 28 LEU H . . 4.800 4.312 4.251 4.367 . 0 0 "[ . 1]" 1
97 1 10 TRP HD1 1 11 LYS H . . 5.090 3.731 3.456 3.897 . 0 0 "[ . 1]" 1
98 1 10 TRP HA 1 13 LEU HG . . 3.850 4.399 4.269 4.514 0.664 1 6 "[+ **.* -*]" 1
99 1 19 PHE HA 1 22 CYS QB . . 4.690 2.977 2.835 3.171 . 0 0 "[ . 1]" 1
100 1 24 VAL HA 1 27 LEU HB3 . . 3.530 3.532 3.488 3.642 0.112 8 0 "[ . 1]" 1
101 1 24 VAL HA 1 27 LEU HB2 . . 4.490 4.752 4.714 4.897 0.407 8 0 "[ . 1]" 1
102 1 24 VAL HA 1 27 LEU HG . . 4.070 3.967 3.900 4.086 0.016 8 0 "[ . 1]" 1
103 1 4 LYS HA 1 5 HIS HB3 . . 5.310 4.650 4.447 4.895 . 0 0 "[ . 1]" 1
104 1 4 LYS HA 1 5 HIS HB2 . . 4.500 4.485 4.194 4.737 0.237 8 0 "[ . 1]" 1
105 1 13 LEU HA 1 16 LYS HB2 . . 3.700 3.681 3.665 3.695 . 0 0 "[ . 1]" 1
106 1 23 LYS H 1 24 VAL HA . . 5.410 4.976 4.919 5.044 . 0 0 "[ . 1]" 1
107 1 17 ILE MD 1 18 SER H . . 5.500 4.687 4.576 4.826 . 0 0 "[ . 1]" 1
108 1 28 LEU QD 1 29 LYS H . . 4.850 4.020 3.799 4.132 . 0 0 "[ . 1]" 1
109 1 21 GLY H 1 22 CYS H . . 5.190 2.620 2.542 2.694 . 0 0 "[ . 1]" 1
110 1 28 LEU H 1 29 LYS H . . 5.680 2.226 1.959 2.703 . 0 0 "[ . 1]" 1
111 1 22 CYS H 1 25 VAL QG . . 5.390 4.629 4.260 5.074 . 0 0 "[ . 1]" 1
112 1 28 LEU HG 1 29 LYS H . . 4.230 4.106 3.363 4.233 0.003 6 0 "[ . 1]" 1
113 1 25 VAL HA 1 28 LEU HG . . 4.290 3.574 2.868 4.254 . 0 0 "[ . 1]" 1
114 1 27 LEU HB3 1 28 LEU H . . 3.860 4.141 4.068 4.191 0.331 6 0 "[ . 1]" 1
115 1 15 LEU QB 1 16 LYS H . . 3.850 3.033 2.814 3.138 . 0 0 "[ . 1]" 1
116 1 7 LYS HB3 1 8 ASN H . . 5.060 4.010 2.334 4.440 . 0 0 "[ . 1]" 1
117 1 25 VAL QG 1 28 LEU H . . 5.340 4.322 4.282 4.359 . 0 0 "[ . 1]" 1
118 1 1 MET HA 1 2 ALA H . . 3.530 2.701 2.127 3.519 . 0 0 "[ . 1]" 1
119 1 20 LEU QD 1 21 GLY H . . 4.550 3.963 3.825 4.143 . 0 0 "[ . 1]" 1
120 1 10 TRP HE3 1 13 LEU QD . . 3.800 2.449 2.426 2.464 . 0 0 "[ . 1]" 1
121 1 19 PHE QD 1 20 LEU HA . . 4.330 3.142 2.974 3.326 . 0 0 "[ . 1]" 1
122 1 22 CYS HA 1 25 VAL H . . 4.760 3.614 3.400 3.848 . 0 0 "[ . 1]" 1
123 1 11 LYS HA 1 14 TYR HB3 . . 3.600 2.166 2.060 2.313 . 0 0 "[ . 1]" 1
124 1 18 SER HB3 1 19 PHE H . . 4.440 3.306 2.545 4.080 . 0 0 "[ . 1]" 1
125 1 23 LYS QB 1 24 VAL H . . 3.600 2.647 2.520 2.860 . 0 0 "[ . 1]" 1
126 1 13 LEU HA 1 16 LYS HB3 . . 3.670 2.711 2.605 2.825 . 0 0 "[ . 1]" 1
127 1 9 SER HA 1 12 THR MG . . 4.470 4.452 4.430 4.479 0.009 4 0 "[ . 1]" 1
128 1 15 LEU QD 1 16 LYS H . . 4.220 4.155 4.102 4.171 . 0 0 "[ . 1]" 1
129 1 24 VAL QG 1 28 LEU H . . 4.610 4.361 4.173 4.395 . 0 0 "[ . 1]" 1
130 1 15 LEU HG 1 16 LYS H . . 4.490 4.165 4.019 4.448 . 0 0 "[ . 1]" 1
131 1 11 LYS HA 1 14 TYR QE . . 6.000 5.681 5.604 5.815 . 0 0 "[ . 1]" 1
132 1 10 TRP HE3 1 11 LYS HA . . 3.690 2.893 2.761 3.191 . 0 0 "[ . 1]" 1
133 1 10 TRP HE3 1 14 TYR HA . . 5.030 4.000 3.885 4.186 . 0 0 "[ . 1]" 1
134 1 18 SER HB2 1 19 PHE H . . 4.630 3.236 2.436 3.996 . 0 0 "[ . 1]" 1
135 1 10 TRP HD1 1 13 LEU QD . . 4.920 4.807 4.779 4.853 . 0 0 "[ . 1]" 1
136 1 23 LYS HA 1 26 VAL HB . . 3.680 3.363 3.032 3.606 . 0 0 "[ . 1]" 1
137 1 22 CYS HA 1 25 VAL QG . . 3.470 2.626 2.272 3.135 . 0 0 "[ . 1]" 1
138 1 23 LYS HA 1 25 VAL H . . 5.270 3.571 3.395 3.716 . 0 0 "[ . 1]" 1
139 1 14 TYR HA 1 17 ILE MD . . 3.340 2.261 2.145 2.413 . 0 0 "[ . 1]" 1
140 1 11 LYS QB 1 12 THR HB . . 4.700 4.094 3.748 4.287 . 0 0 "[ . 1]" 1
141 1 25 VAL HA 1 28 LEU QD . . 4.260 2.918 2.176 3.672 . 0 0 "[ . 1]" 1
142 1 7 LYS HA 1 10 TRP HD1 . . 4.310 3.114 2.232 4.145 . 0 0 "[ . 1]" 1
143 1 10 TRP HE3 1 11 LYS QB . . 5.190 4.729 4.632 4.874 . 0 0 "[ . 1]" 1
144 1 10 TRP HE3 1 11 LYS QG . . 5.190 3.829 3.570 4.182 . 0 0 "[ . 1]" 1
145 1 11 LYS H 1 13 LEU QD . . 5.120 4.142 4.118 4.166 . 0 0 "[ . 1]" 1
146 1 11 LYS QG 1 12 THR H . . 4.890 4.129 3.749 4.311 . 0 0 "[ . 1]" 1
147 1 27 LEU HA 1 29 LYS H . . 5.340 4.247 4.012 5.018 . 0 0 "[ . 1]" 1
148 1 10 TRP HZ3 1 11 LYS HA . . 4.810 3.345 3.209 3.668 . 0 0 "[ . 1]" 1
149 1 20 LEU H 1 21 GLY QA . . 5.040 4.469 4.348 4.539 . 0 0 "[ . 1]" 1
150 1 23 LYS HA 1 24 VAL QG . . 6.000 4.571 4.458 4.945 . 0 0 "[ . 1]" 1
151 1 14 TYR HA 1 17 ILE MG . . 2.440 3.415 3.274 3.566 1.126 6 10 [*-***+****] 1
152 1 26 VAL HA 1 29 LYS QD . . 5.010 3.666 2.999 4.739 . 0 0 "[ . 1]" 1
153 1 21 GLY QA 1 24 VAL QG . . 3.950 3.320 2.400 3.515 . 0 0 "[ . 1]" 1
154 1 23 LYS H 1 24 VAL HB . . 5.030 4.515 4.450 4.620 . 0 0 "[ . 1]" 1
155 1 10 TRP HE3 1 13 LEU HG . . 4.790 4.734 4.709 4.758 . 0 0 "[ . 1]" 1
156 1 26 VAL QG 1 29 LYS H . . 5.310 4.186 4.086 4.455 . 0 0 "[ . 1]" 1
157 1 12 THR MG 1 13 LEU HA . . 4.200 3.348 3.223 3.469 . 0 0 "[ . 1]" 1
158 1 25 VAL H 1 26 VAL H . . 4.660 2.079 2.047 2.125 . 0 0 "[ . 1]" 1
159 1 19 PHE H 1 20 LEU H . . 4.510 2.752 2.564 2.898 . 0 0 "[ . 1]" 1
160 1 20 LEU QD 1 23 LYS H . . 5.070 4.679 4.394 4.820 . 0 0 "[ . 1]" 1
161 1 24 VAL H 1 25 VAL QG . . 3.510 4.200 3.971 4.478 0.968 3 8 "[**+**-* *]" 1
162 1 22 CYS HA 1 26 VAL H . . 5.540 4.966 4.815 5.106 . 0 0 "[ . 1]" 1
163 1 20 LEU HA 1 21 GLY H . . 3.970 3.497 3.451 3.532 . 0 0 "[ . 1]" 1
164 1 21 GLY QA 1 24 VAL H . . 5.600 3.254 3.029 3.792 . 0 0 "[ . 1]" 1
165 1 10 TRP HB2 1 14 TYR QD . . 5.340 4.277 4.225 4.383 . 0 0 "[ . 1]" 1
166 1 10 TRP HB3 1 14 TYR QD . . 5.830 5.874 5.847 5.903 0.073 6 0 "[ . 1]" 1
167 1 5 HIS HB3 1 6 GLY H . . 5.380 3.971 2.223 4.491 . 0 0 "[ . 1]" 1
168 1 7 LYS H 1 8 ASN H . . 5.640 3.519 2.792 4.622 . 0 0 "[ . 1]" 1
169 1 26 VAL HA 1 27 LEU H . . 3.510 3.486 3.463 3.499 . 0 0 "[ . 1]" 1
170 1 10 TRP HD1 1 11 LYS HA . . 6.000 5.823 5.600 6.010 0.010 10 0 "[ . 1]" 1
171 1 27 LEU MD1 1 28 LEU H . . 4.090 4.333 4.293 4.365 0.275 8 0 "[ . 1]" 1
172 1 6 GLY H 1 7 LYS HB2 . . 5.700 4.554 3.703 5.560 . 0 0 "[ . 1]" 1
173 1 6 GLY H 1 7 LYS HB3 . . 5.720 5.178 4.482 5.666 . 0 0 "[ . 1]" 1
174 1 15 LEU HA 1 16 LYS HB3 . . 6.000 5.479 5.444 5.552 . 0 0 "[ . 1]" 1
175 1 16 LYS HB3 1 17 ILE HA . . 5.250 4.515 4.456 4.595 . 0 0 "[ . 1]" 1
176 1 24 VAL HA 1 27 LEU MD1 . . 3.600 1.968 1.928 2.189 . 0 0 "[ . 1]" 1
177 1 23 LYS HA 1 26 VAL QG . . 3.590 2.340 2.102 2.496 . 0 0 "[ . 1]" 1
178 1 26 VAL QG 1 27 LEU HA . . 3.720 3.151 3.053 3.234 . 0 0 "[ . 1]" 1
179 1 13 LEU HG 1 14 TYR HA . . 3.040 2.757 2.664 2.851 . 0 0 "[ . 1]" 1
180 1 25 VAL HB 1 28 LEU H . . 5.730 6.052 6.017 6.083 0.353 5 0 "[ . 1]" 1
181 1 11 LYS H 1 14 TYR HB3 . . 5.500 4.777 4.641 4.883 . 0 0 "[ . 1]" 1
182 1 14 TYR QD 1 18 SER HB2 . . 5.450 4.369 3.568 5.012 . 0 0 "[ . 1]" 1
183 1 23 LYS H 1 25 VAL QG . . 4.890 4.168 3.830 4.593 . 0 0 "[ . 1]" 1
184 1 20 LEU QD 1 24 VAL HA . . 6.000 6.364 6.008 6.623 0.623 7 3 "[ - * + 1]" 1
185 1 14 TYR QD 1 15 LEU HG . . 4.790 3.354 3.001 5.336 0.546 2 1 "[ + . 1]" 1
186 1 19 PHE QD 1 23 LYS QG . . 5.390 4.605 3.349 6.401 1.011 4 1 "[ +. 1]" 1
187 1 17 ILE MG 1 18 SER HA . . 6.000 3.039 2.968 3.161 . 0 0 "[ . 1]" 1
188 1 17 ILE MD 1 18 SER HA . . 6.000 5.958 5.910 6.063 0.063 3 0 "[ . 1]" 1
189 1 15 LEU HA 1 19 PHE QD . . 5.440 6.422 6.083 6.799 1.359 3 10 [**+******-] 1
190 1 10 TRP HH2 1 11 LYS HA . . 5.850 4.502 4.242 4.679 . 0 0 "[ . 1]" 1
191 1 14 TYR HB2 1 17 ILE MG . . 5.260 5.021 4.760 5.154 . 0 0 "[ . 1]" 1
192 1 14 TYR HB3 1 17 ILE MG . . 5.050 5.408 5.302 5.477 0.427 10 0 "[ . 1]" 1
193 1 11 LYS QG 1 14 TYR HB3 . . 5.090 3.819 3.434 4.453 . 0 0 "[ . 1]" 1
194 1 22 CYS QB 1 23 LYS QG . . 4.710 4.227 3.105 5.637 0.927 4 4 "[- +* * 1]" 1
195 1 13 LEU HG 1 14 TYR HB3 . . 4.760 4.959 4.556 5.107 0.347 3 0 "[ . 1]" 1
196 1 14 TYR HB3 1 17 ILE HB . . 4.810 4.669 4.587 4.738 . 0 0 "[ . 1]" 1
197 1 14 TYR HB2 1 17 ILE HB . . 4.770 4.415 4.139 4.522 . 0 0 "[ . 1]" 1
198 1 13 LEU HG 1 14 TYR HB2 . . 5.320 3.920 3.447 4.107 . 0 0 "[ . 1]" 1
199 1 10 TRP HB3 1 13 LEU HG . . 5.930 5.739 5.663 5.827 . 0 0 "[ . 1]" 1
200 1 14 TYR HB2 1 17 ILE MD . . 5.730 3.753 3.375 3.943 . 0 0 "[ . 1]" 1
201 1 10 TRP HZ2 1 11 LYS QG . . 5.350 3.094 2.894 3.245 . 0 0 "[ . 1]" 1
202 1 7 LYS QG 1 8 ASN H . . 5.380 4.178 2.121 4.875 . 0 0 "[ . 1]" 1
203 1 15 LEU H 1 16 LYS HB2 . . 5.810 4.803 4.719 4.941 . 0 0 "[ . 1]" 1
204 1 26 VAL H 1 27 LEU HB3 . . 5.600 4.688 4.531 4.781 . 0 0 "[ . 1]" 1
205 1 7 LYS HB2 1 10 TRP HD1 . . 5.490 4.712 3.632 5.334 . 0 0 "[ . 1]" 1
206 1 7 LYS HB3 1 10 TRP HD1 . . 5.400 4.185 2.208 5.119 . 0 0 "[ . 1]" 1
207 1 12 THR H 1 13 LEU HG . . 5.540 6.303 6.229 6.376 0.836 1 10 [+-********] 1
208 1 7 LYS QG 1 10 TRP HD1 . . 5.430 4.362 1.868 5.623 0.193 9 0 "[ . 1]" 1
209 1 11 LYS QG 1 14 TYR QD . . 5.600 4.531 4.113 5.168 . 0 0 "[ . 1]" 1
210 1 10 TRP HZ3 1 11 LYS QG . . 5.750 3.591 3.172 4.050 . 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 38
_Distance_constraint_stats_list.Viol_count 50
_Distance_constraint_stats_list.Viol_total 212.119
_Distance_constraint_stats_list.Viol_max 1.268
_Distance_constraint_stats_list.Viol_rms 0.2069
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0558
_Distance_constraint_stats_list.Viol_average_violations_only 0.4242
_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 MET 0.000 0.000 . 0 "[ . 1]"
1 2 ALA 0.000 0.000 . 0 "[ . 1]"
1 7 LYS 2.097 0.593 5 1 "[ + 1]"
1 8 ASN 10.591 1.268 10 7 "[***** * +]"
1 9 SER 0.000 0.000 . 0 "[ . 1]"
1 10 TRP 0.000 0.000 . 0 "[ . 1]"
1 11 LYS 8.494 1.268 10 6 "[****. * +]"
1 12 THR 0.035 0.028 5 0 "[ . 1]"
1 13 LEU 0.035 0.028 5 0 "[ . 1]"
1 14 TYR 0.000 0.000 . 0 "[ . 1]"
1 16 LYS 9.355 1.134 5 10 [***-+*****]
1 17 ILE 0.058 0.058 1 0 "[ . 1]"
1 18 SER 0.000 0.000 . 0 "[ . 1]"
1 19 PHE 10.517 1.134 5 10 [***-+*****]
1 20 LEU 1.221 0.141 7 0 "[ . 1]"
1 22 CYS 0.000 0.000 . 0 "[ . 1]"
1 23 LYS 0.000 0.000 . 0 "[ . 1]"
1 25 VAL 0.000 0.000 . 0 "[ . 1]"
1 26 VAL 0.010 0.003 6 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 16 LYS QD 1 17 ILE H . . 6.000 2.779 2.518 2.897 . 0 0 "[ . 1]" 2
2 1 8 ASN QB 1 9 SER H . . 4.360 2.901 2.204 3.529 . 0 0 "[ . 1]" 2
3 1 19 PHE QB 1 20 LEU H . . 3.670 2.158 2.110 2.287 . 0 0 "[ . 1]" 2
4 1 13 LEU QB 1 14 TYR H . . 3.950 3.072 2.920 3.183 . 0 0 "[ . 1]" 2
5 1 16 LYS QD 1 18 SER H . . 4.850 4.732 4.624 4.782 . 0 0 "[ . 1]" 2
6 1 8 ASN QB 1 10 TRP HD1 . . 5.490 4.613 4.415 5.112 . 0 0 "[ . 1]" 2
7 1 10 TRP HH2 1 11 LYS QE . . 5.170 4.755 3.895 5.090 . 0 0 "[ . 1]" 2
8 1 10 TRP HZ2 1 11 LYS QE . . 4.070 3.868 3.670 4.059 . 0 0 "[ . 1]" 2
9 1 10 TRP HA 1 13 LEU QB . . 3.740 2.056 1.951 2.155 . 0 0 "[ . 1]" 2
10 1 16 LYS HA 1 19 PHE QB . . 3.460 2.492 2.375 2.619 . 0 0 "[ . 1]" 2
11 1 16 LYS H 1 19 PHE QB . . 5.360 4.602 4.498 4.722 . 0 0 "[ . 1]" 2
12 1 8 ASN QB 1 9 SER HA . . 5.470 4.045 3.707 4.328 . 0 0 "[ . 1]" 2
13 1 7 LYS HA 1 8 ASN QB . . 5.030 4.611 3.968 4.966 . 0 0 "[ . 1]" 2
14 1 19 PHE QB 1 20 LEU HA . . 5.000 4.036 3.980 4.132 . 0 0 "[ . 1]" 2
15 1 26 VAL HA 1 26 VAL HB . . 3.010 3.009 3.004 3.013 0.003 6 0 "[ . 1]" 2
16 1 22 CYS HA 1 25 VAL HB . . 6.000 2.898 2.553 3.308 . 0 0 "[ . 1]" 2
17 1 12 THR HB 1 13 LEU QB . . 4.410 4.335 4.211 4.438 0.028 5 0 "[ . 1]" 2
18 1 13 LEU QB 1 14 TYR QD . . 6.000 5.459 5.394 5.520 . 0 0 "[ . 1]" 2
19 1 16 LYS QD 1 17 ILE HA . . 6.000 2.617 2.541 2.660 . 0 0 "[ . 1]" 2
20 1 14 TYR HA 1 17 ILE QG . . 4.150 3.075 2.886 3.222 . 0 0 "[ . 1]" 2
21 1 1 MET QB 1 2 ALA H . . 5.220 3.191 2.022 4.032 . 0 0 "[ . 1]" 2
22 1 19 PHE QD 1 20 LEU QB . . 4.010 4.132 4.111 4.151 0.141 7 0 "[ . 1]" 2
23 1 16 LYS QD 1 19 PHE H . . 4.900 4.739 4.470 4.922 0.022 6 0 "[ . 1]" 2
24 1 10 TRP HE3 1 13 LEU QB . . 6.000 4.526 4.500 4.560 . 0 0 "[ . 1]" 2
25 1 22 CYS HA 1 23 LYS QB . . 6.000 5.334 5.133 5.493 . 0 0 "[ . 1]" 2
26 1 16 LYS QD 1 19 PHE QD . . 4.660 5.587 5.405 5.794 1.134 5 10 [***-+*****] 2
27 1 16 LYS QE 1 17 ILE MG . . 6.000 5.526 4.955 6.058 0.058 1 0 "[ . 1]" 2
28 1 19 PHE QB 1 20 LEU QD . . 6.000 2.558 2.115 3.522 . 0 0 "[ . 1]" 2
29 1 8 ASN QB 1 11 LYS QB . . 4.550 5.053 3.586 5.818 1.268 10 6 "[****. - +]" 2
30 1 19 PHE QB 1 20 LEU QB . . 4.680 3.998 3.911 4.198 . 0 0 "[ . 1]" 2
31 1 16 LYS HB3 1 19 PHE QB . . 5.630 4.997 4.858 5.135 . 0 0 "[ . 1]" 2
32 1 8 ASN QB 1 11 LYS QG . . 5.560 5.211 3.032 6.067 0.507 10 1 "[ . +]" 2
33 1 7 LYS HB2 1 8 ASN QB . . 5.730 5.383 3.980 6.323 0.593 5 1 "[ + 1]" 2
34 1 7 LYS QG 1 8 ASN QB . . 5.690 5.106 3.190 6.232 0.542 5 1 "[ + 1]" 2
35 1 10 TRP HB3 1 13 LEU QB . . 5.970 4.142 4.027 4.238 . 0 0 "[ . 1]" 2
36 1 16 LYS QG 1 19 PHE QB . . 5.800 3.642 3.362 3.913 . 0 0 "[ . 1]" 2
37 1 14 TYR QD 1 17 ILE QG . . 5.660 4.807 4.704 4.921 . 0 0 "[ . 1]" 2
38 1 10 TRP H 1 13 LEU QB . . 5.650 4.616 4.474 4.762 . 0 0 "[ . 1]" 2
stop_
save_
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