NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
604079 |
2nb5   |
25962 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nb5
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 166
_Distance_constraint_stats_list.Viol_count 247
_Distance_constraint_stats_list.Viol_total 43.206
_Distance_constraint_stats_list.Viol_max 0.040
_Distance_constraint_stats_list.Viol_rms 0.0037
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0087
_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 GLY 0.002 0.001 16 0 "[ . 1 . 2]"
1 2 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.258 0.010 20 0 "[ . 1 . 2]"
1 4 TYR 0.104 0.006 16 0 "[ . 1 . 2]"
1 5 TRP 1.388 0.040 5 0 "[ . 1 . 2]"
1 6 THR 0.827 0.025 15 0 "[ . 1 . 2]"
1 7 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 0.183 0.007 13 0 "[ . 1 . 2]"
1 9 PRO 0.104 0.006 12 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 PHE 0.257 0.006 12 0 "[ . 1 . 2]"
1 12 PHE 0.127 0.008 14 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 THR 0.004 0.001 15 0 "[ . 1 . 2]"
1 16 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ASP 0.002 0.001 16 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 11 PHE H 1 11 PHE HB2 . . 3.840 2.697 2.696 2.699 . 0 0 "[ . 1 . 2]" 1
2 1 15 THR H 1 15 THR MG . . 3.130 2.938 2.858 3.017 . 0 0 "[ . 1 . 2]" 1
3 1 14 CYS H 1 14 CYS QB . . 2.740 2.487 2.473 2.496 . 0 0 "[ . 1 . 2]" 1
4 1 14 CYS QB 1 15 THR H . . 3.200 2.309 2.226 2.357 . 0 0 "[ . 1 . 2]" 1
5 1 14 CYS HA 1 15 THR H . . 2.610 2.445 2.421 2.485 . 0 0 "[ . 1 . 2]" 1
6 1 13 THR H 1 13 THR HB . . 3.590 2.667 2.661 2.675 . 0 0 "[ . 1 . 2]" 1
7 1 13 THR H 1 13 THR MG . . 3.970 3.863 3.860 3.865 . 0 0 "[ . 1 . 2]" 1
8 1 12 PHE H 1 12 PHE HB2 . . 3.710 2.977 2.943 2.991 . 0 0 "[ . 1 . 2]" 1
9 1 10 PRO HB2 1 12 PHE H . . 3.890 2.538 2.518 2.634 . 0 0 "[ . 1 . 2]" 1
10 1 12 PHE HB3 1 13 THR H . . 4.350 4.013 3.998 4.027 . 0 0 "[ . 1 . 2]" 1
11 1 11 PHE H 1 11 PHE HB3 . . 3.880 3.579 3.578 3.580 . 0 0 "[ . 1 . 2]" 1
12 1 6 THR H 1 6 THR HB . . 4.180 3.907 3.906 3.910 . 0 0 "[ . 1 . 2]" 1
13 1 8 THR H 1 8 THR MG . . 4.120 2.290 2.172 2.413 . 0 0 "[ . 1 . 2]" 1
14 1 6 THR HA 1 7 SER H . . 2.930 2.308 2.305 2.310 . 0 0 "[ . 1 . 2]" 1
15 1 7 SER H 1 7 SER HB3 . . 3.120 2.529 2.183 2.857 . 0 0 "[ . 1 . 2]" 1
16 1 6 THR HB 1 7 SER H . . 2.910 2.628 2.621 2.634 . 0 0 "[ . 1 . 2]" 1
17 1 6 THR MG 1 7 SER H . . 3.850 3.752 3.741 3.762 . 0 0 "[ . 1 . 2]" 1
18 1 6 THR H 1 11 PHE HA . . 3.860 3.863 3.861 3.863 0.003 2 0 "[ . 1 . 2]" 1
19 1 5 TRP H 1 5 TRP HB3 . . 2.760 2.282 2.281 2.286 . 0 0 "[ . 1 . 2]" 1
20 1 5 TRP H 1 5 TRP HB2 . . 3.130 2.993 2.990 3.001 . 0 0 "[ . 1 . 2]" 1
21 1 6 THR H 1 6 THR MG . . 3.480 3.105 3.039 3.146 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS HB2 1 4 TYR H . . 3.260 3.265 3.264 3.266 0.006 16 0 "[ . 1 . 2]" 1
23 1 5 TRP HA 1 6 THR H . . 2.420 2.238 2.237 2.240 . 0 0 "[ . 1 . 2]" 1
24 1 5 TRP HB2 1 6 THR H . . 3.830 3.822 3.821 3.823 . 0 0 "[ . 1 . 2]" 1
25 1 5 TRP HB3 1 6 THR H . . 4.530 4.114 4.111 4.116 . 0 0 "[ . 1 . 2]" 1
26 1 4 TYR HB3 1 5 TRP H . . 3.970 3.766 3.759 3.778 . 0 0 "[ . 1 . 2]" 1
27 1 4 TYR HB2 1 5 TRP H . . 3.970 2.658 2.646 2.678 . 0 0 "[ . 1 . 2]" 1
28 1 4 TYR HA 1 5 TRP H . . 2.420 2.312 2.305 2.316 . 0 0 "[ . 1 . 2]" 1
29 1 3 CYS H 1 3 CYS HB2 . . 3.830 2.803 2.800 2.805 . 0 0 "[ . 1 . 2]" 1
30 1 3 CYS H 1 3 CYS HB3 . . 3.830 3.838 3.835 3.840 0.010 20 0 "[ . 1 . 2]" 1
31 1 3 CYS HB3 1 4 TYR H . . 3.260 2.328 2.326 2.331 . 0 0 "[ . 1 . 2]" 1
32 1 3 CYS HA 1 4 TYR H . . 2.680 2.490 2.489 2.491 . 0 0 "[ . 1 . 2]" 1
33 1 2 ASP H 1 2 ASP HB2 . . 4.150 3.245 2.831 4.027 . 0 0 "[ . 1 . 2]" 1
34 1 2 ASP HB2 1 3 CYS H . . 4.100 3.764 2.620 4.052 . 0 0 "[ . 1 . 2]" 1
35 1 2 ASP HA 1 3 CYS H . . 2.410 2.326 2.318 2.350 . 0 0 "[ . 1 . 2]" 1
36 1 17 ASP H 1 17 ASP QB . . 3.050 2.327 2.210 2.656 . 0 0 "[ . 1 . 2]" 1
37 1 15 THR HB 1 17 ASP H . . 3.090 2.537 2.524 2.575 . 0 0 "[ . 1 . 2]" 1
38 1 1 GLY H1 1 17 ASP HA . . 3.710 3.568 3.563 3.573 . 0 0 "[ . 1 . 2]" 1
39 1 1 GLY H1 1 17 ASP QB . . 4.130 2.127 1.994 2.245 . 0 0 "[ . 1 . 2]" 1
40 1 15 THR H 1 15 THR HB . . 4.110 3.801 3.785 3.828 . 0 0 "[ . 1 . 2]" 1
41 1 13 THR HA 1 14 CYS H . . 2.650 2.233 2.231 2.234 . 0 0 "[ . 1 . 2]" 1
42 1 13 THR HB 1 14 CYS H . . 4.200 3.954 3.951 3.956 . 0 0 "[ . 1 . 2]" 1
43 1 13 THR MG 1 14 CYS H . . 3.730 2.145 2.021 2.219 . 0 0 "[ . 1 . 2]" 1
44 1 6 THR MG 1 13 THR H . . 3.980 3.550 3.476 3.671 . 0 0 "[ . 1 . 2]" 1
45 1 4 TYR HA 1 4 TYR QD . . 3.790 3.700 3.699 3.701 . 0 0 "[ . 1 . 2]" 1
46 1 5 TRP HB3 1 5 TRP HD1 . . 3.490 2.559 2.559 2.560 . 0 0 "[ . 1 . 2]" 1
47 1 5 TRP HA 1 5 TRP HE3 . . 3.970 2.543 2.541 2.545 . 0 0 "[ . 1 . 2]" 1
48 1 5 TRP HB2 1 5 TRP HE3 . . 3.410 2.843 2.842 2.844 . 0 0 "[ . 1 . 2]" 1
49 1 12 PHE HA 1 12 PHE QD . . 3.640 2.558 2.499 2.672 . 0 0 "[ . 1 . 2]" 1
50 1 11 PHE HA 1 11 PHE QD . . 2.560 2.206 2.205 2.209 . 0 0 "[ . 1 . 2]" 1
51 1 11 PHE HB2 1 12 PHE H . . 4.140 2.970 2.880 2.989 . 0 0 "[ . 1 . 2]" 1
52 1 11 PHE HB3 1 12 PHE H . . 5.450 4.076 4.019 4.087 . 0 0 "[ . 1 . 2]" 1
53 1 5 TRP HH2 1 11 PHE HB2 . . 4.390 4.152 4.135 4.159 . 0 0 "[ . 1 . 2]" 1
54 1 9 PRO HD3 1 11 PHE QD . . 4.100 3.750 3.747 3.751 . 0 0 "[ . 1 . 2]" 1
55 1 9 PRO HD3 1 11 PHE QE . . 4.290 2.574 2.573 2.575 . 0 0 "[ . 1 . 2]" 1
56 1 9 PRO HD3 1 11 PHE HZ . . 4.840 4.620 4.618 4.621 . 0 0 "[ . 1 . 2]" 1
57 1 5 TRP HH2 1 11 PHE HB3 . . 4.350 2.645 2.635 2.651 . 0 0 "[ . 1 . 2]" 1
58 1 9 PRO HG3 1 11 PHE QE . . 3.720 3.725 3.724 3.726 0.006 12 0 "[ . 1 . 2]" 1
59 1 9 PRO HB3 1 11 PHE HZ . . 4.700 3.749 3.747 3.753 . 0 0 "[ . 1 . 2]" 1
60 1 5 TRP HA 1 5 TRP HD1 . . 4.680 4.686 4.684 4.687 0.007 16 0 "[ . 1 . 2]" 1
61 1 5 TRP HB2 1 5 TRP HD1 . . 3.810 3.672 3.672 3.674 . 0 0 "[ . 1 . 2]" 1
62 1 10 PRO HA 1 11 PHE H . . 3.320 2.185 2.184 2.186 . 0 0 "[ . 1 . 2]" 1
63 1 9 PRO HB3 1 11 PHE QE . . 5.360 2.982 2.981 2.983 . 0 0 "[ . 1 . 2]" 1
64 1 9 PRO HB3 1 11 PHE QD . . 4.660 3.816 3.815 3.819 . 0 0 "[ . 1 . 2]" 1
65 1 12 PHE HA 1 13 THR H . . 3.070 2.151 2.149 2.152 . 0 0 "[ . 1 . 2]" 1
66 1 11 PHE H 1 11 PHE HA . . 2.820 2.806 2.805 2.807 . 0 0 "[ . 1 . 2]" 1
67 1 9 PRO HA 1 11 PHE H . . 2.730 2.492 2.490 2.494 . 0 0 "[ . 1 . 2]" 1
68 1 2 ASP H 1 2 ASP HB3 . . 4.150 3.441 2.956 3.893 . 0 0 "[ . 1 . 2]" 1
69 1 2 ASP HB3 1 3 CYS H . . 4.100 3.281 2.578 4.006 . 0 0 "[ . 1 . 2]" 1
70 1 7 SER H 1 7 SER HB2 . . 3.120 2.634 2.312 3.048 . 0 0 "[ . 1 . 2]" 1
71 1 12 PHE HB2 1 13 THR H . . 4.890 4.361 4.355 4.371 . 0 0 "[ . 1 . 2]" 1
72 1 4 TYR QD 1 13 THR MG . . 4.410 4.104 4.091 4.122 . 0 0 "[ . 1 . 2]" 1
73 1 4 TYR QE 1 13 THR MG . . 3.630 2.701 2.661 2.738 . 0 0 "[ . 1 . 2]" 1
74 1 4 TYR QD 1 6 THR MG . . 3.410 2.065 2.026 2.088 . 0 0 "[ . 1 . 2]" 1
75 1 4 TYR QE 1 6 THR MG . . 3.290 2.245 2.195 2.290 . 0 0 "[ . 1 . 2]" 1
76 1 4 TYR QE 1 15 THR MG . . 3.260 2.207 2.148 2.242 . 0 0 "[ . 1 . 2]" 1
77 1 4 TYR QD 1 15 THR MG . . 3.750 3.085 3.037 3.140 . 0 0 "[ . 1 . 2]" 1
78 1 6 THR MG 1 8 THR H . . 5.020 5.025 5.024 5.027 0.007 13 0 "[ . 1 . 2]" 1
79 1 6 THR HB 1 8 THR H . . 3.580 3.580 3.577 3.582 0.002 5 0 "[ . 1 . 2]" 1
80 1 4 TYR H 1 12 PHE HA . . 4.920 4.779 4.770 4.814 . 0 0 "[ . 1 . 2]" 1
81 1 4 TYR H 1 13 THR MG . . 4.570 4.451 4.438 4.471 . 0 0 "[ . 1 . 2]" 1
82 1 6 THR H 1 12 PHE HA . . 3.350 3.356 3.355 3.358 0.008 14 0 "[ . 1 . 2]" 1
83 1 9 PRO HA 1 11 PHE QD . . 3.930 2.963 2.961 2.966 . 0 0 "[ . 1 . 2]" 1
84 1 9 PRO HA 1 11 PHE QE . . 3.980 3.680 3.679 3.681 . 0 0 "[ . 1 . 2]" 1
85 1 9 PRO HA 1 11 PHE HZ . . 5.150 5.146 5.144 5.148 . 0 0 "[ . 1 . 2]" 1
86 1 3 CYS HA 1 15 THR H . . 3.340 3.294 3.259 3.341 0.001 2 0 "[ . 1 . 2]" 1
87 1 9 PRO HB3 1 11 PHE H . . 4.190 3.821 3.819 3.825 . 0 0 "[ . 1 . 2]" 1
88 1 6 THR H 1 11 PHE HB3 . . 4.410 4.412 4.411 4.414 0.004 9 0 "[ . 1 . 2]" 1
89 1 5 TRP HE3 1 6 THR HA . . 5.500 5.524 5.523 5.525 0.025 15 0 "[ . 1 . 2]" 1
90 1 10 PRO QD 1 12 PHE H . . 5.500 5.370 5.348 5.474 . 0 0 "[ . 1 . 2]" 1
91 1 10 PRO HA 1 11 PHE QD . . 4.480 4.318 4.317 4.319 . 0 0 "[ . 1 . 2]" 1
92 1 10 PRO HA 1 11 PHE QE . . 5.120 4.980 4.979 4.981 . 0 0 "[ . 1 . 2]" 1
93 1 8 THR HA 1 11 PHE QE . . 3.860 3.863 3.862 3.864 0.004 15 0 "[ . 1 . 2]" 1
94 1 8 THR HA 1 11 PHE QD . . 4.620 3.874 3.868 3.876 . 0 0 "[ . 1 . 2]" 1
95 1 3 CYS HA 1 4 TYR QD . . 3.800 2.903 2.899 2.910 . 0 0 "[ . 1 . 2]" 1
96 1 4 TYR QD 1 14 CYS HA . . 4.360 4.141 4.108 4.149 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE QD 1 13 THR HA . . 4.480 4.400 4.257 4.459 . 0 0 "[ . 1 . 2]" 1
98 1 4 TYR QD 1 6 THR HB . . 5.070 4.826 4.824 4.827 . 0 0 "[ . 1 . 2]" 1
99 1 4 TYR QD 1 13 THR HB . . 3.860 3.655 3.650 3.669 . 0 0 "[ . 1 . 2]" 1
100 1 4 TYR QE 1 6 THR HB . . 5.030 4.728 4.712 4.764 . 0 0 "[ . 1 . 2]" 1
101 1 2 ASP H 1 15 THR H . . 3.900 3.014 2.967 3.122 . 0 0 "[ . 1 . 2]" 1
102 1 1 GLY H1 1 2 ASP H . . 2.880 2.217 2.116 2.334 . 0 0 "[ . 1 . 2]" 1
103 1 1 GLY H1 1 17 ASP H . . 3.000 2.990 2.966 3.001 0.001 16 0 "[ . 1 . 2]" 1
104 1 7 SER H 1 8 THR H . . 3.130 2.733 2.731 2.735 . 0 0 "[ . 1 . 2]" 1
105 1 4 TYR H 1 13 THR H . . 3.280 3.229 3.219 3.257 . 0 0 "[ . 1 . 2]" 1
106 1 4 TYR H 1 4 TYR QD . . 3.340 2.914 2.885 2.922 . 0 0 "[ . 1 . 2]" 1
107 1 4 TYR QD 1 5 TRP H . . 4.330 3.939 3.928 3.955 . 0 0 "[ . 1 . 2]" 1
108 1 4 TYR QD 1 13 THR H . . 4.690 4.268 4.261 4.272 . 0 0 "[ . 1 . 2]" 1
109 1 5 TRP HA 1 12 PHE HA . . 3.110 3.017 2.997 3.024 . 0 0 "[ . 1 . 2]" 1
110 1 5 TRP HA 1 12 PHE HB2 . . 4.560 4.530 4.511 4.552 . 0 0 "[ . 1 . 2]" 1
111 1 6 THR MG 1 12 PHE HA . . 4.010 3.941 3.910 4.011 0.001 17 0 "[ . 1 . 2]" 1
112 1 5 TRP HA 1 6 THR MG . . 4.180 3.614 3.522 3.680 . 0 0 "[ . 1 . 2]" 1
113 1 5 TRP HA 1 5 TRP HB2 . . 2.870 2.341 2.340 2.342 . 0 0 "[ . 1 . 2]" 1
114 1 14 CYS HA 1 15 THR MG . . 4.330 3.517 3.440 3.563 . 0 0 "[ . 1 . 2]" 1
115 1 3 CYS HA 1 14 CYS HA . . 2.400 1.997 1.996 1.998 . 0 0 "[ . 1 . 2]" 1
116 1 11 PHE H 1 11 PHE QD . . 3.420 2.969 2.968 2.970 . 0 0 "[ . 1 . 2]" 1
117 1 5 TRP H 1 5 TRP HD1 . . 4.530 4.569 4.568 4.570 0.040 5 0 "[ . 1 . 2]" 1
118 1 4 TYR H 1 14 CYS HA . . 3.520 3.482 3.434 3.494 . 0 0 "[ . 1 . 2]" 1
119 1 10 PRO HB2 1 13 THR H . . 5.500 5.036 5.017 5.043 . 0 0 "[ . 1 . 2]" 1
120 1 5 TRP HE3 1 12 PHE HB2 . . 5.500 3.555 3.489 3.585 . 0 0 "[ . 1 . 2]" 1
121 1 5 TRP HE3 1 12 PHE HB3 . . 5.500 5.174 5.100 5.198 . 0 0 "[ . 1 . 2]" 1
122 1 11 PHE H 1 12 PHE H . . 3.880 2.631 2.629 2.636 . 0 0 "[ . 1 . 2]" 1
123 1 8 THR HA 1 9 PRO HD2 . . 3.150 2.388 2.387 2.390 . 0 0 "[ . 1 . 2]" 1
124 1 8 THR HA 1 9 PRO HD3 . . 3.520 2.296 2.295 2.297 . 0 0 "[ . 1 . 2]" 1
125 1 9 PRO HA 1 11 PHE HB2 . . 5.500 4.852 4.851 4.853 . 0 0 "[ . 1 . 2]" 1
126 1 9 PRO HA 1 10 PRO HB3 . . 5.500 4.268 4.266 4.269 . 0 0 "[ . 1 . 2]" 1
127 1 9 PRO HA 1 10 PRO HA . . 3.440 2.098 2.096 2.100 . 0 0 "[ . 1 . 2]" 1
128 1 15 THR HA 1 15 THR MG . . 3.590 2.270 2.250 2.314 . 0 0 "[ . 1 . 2]" 1
129 1 15 THR HB 1 16 PRO HG3 . . 5.500 4.624 4.623 4.625 . 0 0 "[ . 1 . 2]" 1
130 1 8 THR HA 1 9 PRO HG3 . . 5.500 4.465 4.464 4.467 . 0 0 "[ . 1 . 2]" 1
131 1 15 THR HB 1 16 PRO HG2 . . 5.500 3.762 3.761 3.763 . 0 0 "[ . 1 . 2]" 1
132 1 6 THR HA 1 6 THR MG . . 3.700 2.299 2.255 2.391 . 0 0 "[ . 1 . 2]" 1
133 1 8 THR HA 1 8 THR MG . . 3.650 2.314 2.250 2.415 . 0 0 "[ . 1 . 2]" 1
134 1 15 THR HA 1 16 PRO HD2 . . 3.410 2.388 2.386 2.389 . 0 0 "[ . 1 . 2]" 1
135 1 15 THR HA 1 16 PRO HD3 . . 3.410 2.296 2.295 2.297 . 0 0 "[ . 1 . 2]" 1
136 1 8 THR MG 1 9 PRO HD2 . . 4.850 3.127 3.077 3.164 . 0 0 "[ . 1 . 2]" 1
137 1 8 THR MG 1 9 PRO HD3 . . 4.130 3.868 3.835 3.915 . 0 0 "[ . 1 . 2]" 1
138 1 6 THR MG 1 13 THR HB . . 4.160 3.311 3.246 3.427 . 0 0 "[ . 1 . 2]" 1
139 1 6 THR MG 1 11 PHE HA . . 4.920 4.876 4.869 4.885 . 0 0 "[ . 1 . 2]" 1
140 1 13 THR MG 1 14 CYS QB . . 4.590 4.012 3.980 4.033 . 0 0 "[ . 1 . 2]" 1
141 1 13 THR MG 1 15 THR MG . . 5.500 3.364 3.247 3.425 . 0 0 "[ . 1 . 2]" 1
142 1 15 THR MG 1 16 PRO HD2 . . 5.020 3.151 3.121 3.164 . 0 0 "[ . 1 . 2]" 1
143 1 15 THR MG 1 16 PRO HD3 . . 5.020 3.866 3.836 3.922 . 0 0 "[ . 1 . 2]" 1
144 1 6 THR MG 1 13 THR MG . . 4.540 4.308 4.265 4.376 . 0 0 "[ . 1 . 2]" 1
145 1 15 THR HB 1 16 PRO HD2 . . 3.690 1.966 1.965 1.967 . 0 0 "[ . 1 . 2]" 1
146 1 15 THR HB 1 16 PRO HD3 . . 3.690 3.420 3.419 3.421 . 0 0 "[ . 1 . 2]" 1
147 1 14 CYS QB 1 15 THR MG . . 5.340 4.362 4.289 4.397 . 0 0 "[ . 1 . 2]" 1
148 1 1 GLY QA 1 2 ASP H . . 3.000 2.616 2.550 2.658 . 0 0 "[ . 1 . 2]" 1
149 1 2 ASP H 1 2 ASP QB . . 3.510 2.879 2.759 3.292 . 0 0 "[ . 1 . 2]" 1
150 1 2 ASP QB 1 3 CYS H . . 3.530 2.952 2.542 3.414 . 0 0 "[ . 1 . 2]" 1
151 1 3 CYS H 1 3 CYS QB . . 3.350 2.738 2.735 2.740 . 0 0 "[ . 1 . 2]" 1
152 1 3 CYS HA 1 3 CYS QB . . 2.560 2.304 2.303 2.305 . 0 0 "[ . 1 . 2]" 1
153 1 3 CYS QB 1 4 TYR H . . 2.790 2.281 2.279 2.283 . 0 0 "[ . 1 . 2]" 1
154 1 3 CYS QB 1 14 CYS HA . . 3.880 2.658 2.611 2.672 . 0 0 "[ . 1 . 2]" 1
155 1 3 CYS QB 1 15 THR MG . . 5.340 5.044 5.004 5.092 . 0 0 "[ . 1 . 2]" 1
156 1 4 TYR H 1 4 TYR QB . . 3.690 3.238 3.226 3.243 . 0 0 "[ . 1 . 2]" 1
157 1 4 TYR QB 1 5 TRP H . . 3.240 2.607 2.596 2.625 . 0 0 "[ . 1 . 2]" 1
158 1 4 TYR QB 1 6 THR MG . . 5.290 3.647 3.613 3.664 . 0 0 "[ . 1 . 2]" 1
159 1 4 TYR QB 1 15 THR MG . . 4.940 4.934 4.888 4.941 0.001 15 0 "[ . 1 . 2]" 1
160 1 15 THR HA 1 16 PRO QD . . 2.760 2.083 2.083 2.084 . 0 0 "[ . 1 . 2]" 1
161 1 15 THR HB 1 16 PRO QD . . 3.090 1.954 1.953 1.955 . 0 0 "[ . 1 . 2]" 1
162 1 15 THR MG 1 16 PRO QD . . 4.220 3.019 2.991 3.031 . 0 0 "[ . 1 . 2]" 1
163 1 16 PRO QB 1 17 ASP H . . 3.670 3.436 3.367 3.462 . 0 0 "[ . 1 . 2]" 1
164 1 16 PRO QB 1 17 ASP HA . . 5.340 4.076 4.046 4.088 . 0 0 "[ . 1 . 2]" 1
165 1 16 PRO QG 1 17 ASP HA . . 5.350 4.140 4.099 4.157 . 0 0 "[ . 1 . 2]" 1
166 1 16 PRO QD 1 17 ASP H . . 3.770 2.666 2.633 2.680 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 6
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 11.188
_Distance_constraint_stats_list.Viol_max 0.029
_Distance_constraint_stats_list.Viol_rms 0.0103
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0047
_Distance_constraint_stats_list.Viol_average_violations_only 0.0175
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 TYR 0.559 0.029 17 0 "[ . 1 . 2]"
1 13 THR 0.559 0.029 17 0 "[ . 1 . 2]"
1 15 THR 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 4 TYR N 1 13 THR O . . 3.300 2.913 2.907 2.917 . 0 0 "[ . 1 . 2]" 2
2 1 4 TYR H 1 13 THR O . . 2.300 1.968 1.955 1.973 . 0 0 "[ . 1 . 2]" 2
3 1 4 TYR O 1 13 THR N . . 3.300 3.300 3.299 3.302 0.002 13 0 "[ . 1 . 2]" 2
4 1 4 TYR O 1 13 THR H . . 2.300 2.328 2.326 2.329 0.029 17 0 "[ . 1 . 2]" 2
5 1 2 ASP O 1 15 THR N . . 3.300 2.779 2.751 2.839 . 0 0 "[ . 1 . 2]" 2
6 1 2 ASP O 1 15 THR H . . 2.300 2.015 1.962 2.115 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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