NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
389227 |
1nj0   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1nj0
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 130
_Distance_constraint_stats_list.Viol_count 300
_Distance_constraint_stats_list.Viol_total 288.417
_Distance_constraint_stats_list.Viol_max 0.223
_Distance_constraint_stats_list.Viol_rms 0.0124
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0026
_Distance_constraint_stats_list.Viol_average_violations_only 0.0332
_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 LYS 3.744 0.223 29 0 "[ . 1 . 2 . ]"
1 3 ARG 1.971 0.223 29 0 "[ . 1 . 2 . ]"
1 4 ILE 2.064 0.094 21 0 "[ . 1 . 2 . ]"
1 5 HIS 0.030 0.030 17 0 "[ . 1 . 2 . ]"
1 6 ILE 0.228 0.054 17 0 "[ . 1 . 2 . ]"
1 7 GLY 0.568 0.046 14 0 "[ . 1 . 2 . ]"
1 8 PRO 3.831 0.138 12 0 "[ . 1 . 2 . ]"
1 10 ARG 4.324 0.138 12 0 "[ . 1 . 2 . ]"
1 11 ALA 0.042 0.024 16 0 "[ . 1 . 2 . ]"
1 12 PHE 0.242 0.054 17 0 "[ . 1 . 2 . ]"
1 13 TYR 0.826 0.074 11 0 "[ . 1 . 2 . ]"
1 14 THR 0.041 0.018 6 0 "[ . 1 . 2 . ]"
1 15 THR 1.012 0.085 23 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 2 LYS HA 1 2 LYS HE3 4.150 . 5.400 4.721 2.360 5.440 0.040 18 0 "[ . 1 . 2 . ]" 1
2 1 2 LYS HA 1 2 LYS HE2 4.150 . 5.400 4.874 3.612 5.452 0.052 23 0 "[ . 1 . 2 . ]" 1
3 1 2 LYS HA 1 4 ILE QG 4.110 . 5.340 5.149 4.416 5.434 0.094 21 0 "[ . 1 . 2 . ]" 1
4 1 2 LYS HA 1 4 ILE MD 4.450 . 5.790 5.213 4.026 5.793 0.003 16 0 "[ . 1 . 2 . ]" 1
5 1 2 LYS HA 1 3 ARG HA 3.880 . 5.040 4.488 4.358 4.595 . 0 0 "[ . 1 . 2 . ]" 1
6 1 2 LYS QB 1 4 ILE MD 4.140 . 5.380 3.558 1.899 4.347 . 0 0 "[ . 1 . 2 . ]" 1
7 1 2 LYS QB 1 4 ILE HG13 4.230 . 5.500 3.947 2.195 4.924 . 0 0 "[ . 1 . 2 . ]" 1
8 1 2 LYS QB 1 4 ILE HG12 4.230 . 5.500 4.891 3.186 5.539 0.039 28 0 "[ . 1 . 2 . ]" 1
9 1 2 LYS QB 1 3 ARG HA 3.470 . 4.510 4.364 3.949 4.595 0.085 8 0 "[ . 1 . 2 . ]" 1
10 1 2 LYS QB 1 15 THR MG 5.040 . 6.550 3.813 2.354 4.909 . 0 0 "[ . 1 . 2 . ]" 1
11 1 2 LYS QD 1 4 ILE MD 3.870 . 5.030 2.663 1.817 5.042 0.012 24 0 "[ . 1 . 2 . ]" 1
12 1 2 LYS HA 1 2 LYS QD 3.490 . 4.540 3.844 1.761 4.610 0.070 26 0 "[ . 1 . 2 . ]" 1
13 1 2 LYS QD 1 3 ARG HA 4.300 . 5.590 4.948 3.655 5.813 0.223 29 0 "[ . 1 . 2 . ]" 1
14 1 2 LYS QE 1 4 ILE MD 4.630 . 6.020 3.132 1.792 5.967 0.008 19 0 "[ . 1 . 2 . ]" 1
15 1 2 LYS QE 1 13 TYR QE 4.460 . 5.800 3.711 1.890 5.849 0.049 29 0 "[ . 1 . 2 . ]" 1
16 1 2 LYS QE 1 15 THR HB 3.800 . 4.940 2.805 1.796 4.256 0.004 18 0 "[ . 1 . 2 . ]" 1
17 1 2 LYS QE 1 2 LYS HG3 3.170 . 4.120 2.619 1.971 3.364 . 0 0 "[ . 1 . 2 . ]" 1
18 1 2 LYS QE 1 2 LYS HG2 3.170 . 4.120 2.914 2.034 3.568 . 0 0 "[ . 1 . 2 . ]" 1
19 1 2 LYS QE 1 3 ARG HA 4.430 . 5.760 5.483 3.814 5.858 0.098 27 0 "[ . 1 . 2 . ]" 1
20 1 2 LYS HG3 1 4 ILE MD 4.010 . 5.210 3.304 2.052 5.213 0.003 3 0 "[ . 1 . 2 . ]" 1
21 1 2 LYS HG3 1 4 ILE QG 4.480 . 5.820 3.238 1.955 5.187 . 0 0 "[ . 1 . 2 . ]" 1
22 1 2 LYS HA 1 2 LYS HG3 3.070 . 3.990 3.307 2.576 3.988 . 0 0 "[ . 1 . 2 . ]" 1
23 1 2 LYS QG 1 15 THR MG 3.770 . 4.900 3.013 1.819 4.143 . 0 0 "[ . 1 . 2 . ]" 1
24 1 2 LYS QG 1 4 ILE QG 4.170 . 5.420 2.929 1.919 4.560 . 0 0 "[ . 1 . 2 . ]" 1
25 1 2 LYS HG2 1 4 ILE MD 4.010 . 5.210 3.269 1.969 5.164 . 0 0 "[ . 1 . 2 . ]" 1
26 1 2 LYS HG2 1 4 ILE QG 4.480 . 5.820 3.640 2.075 4.874 . 0 0 "[ . 1 . 2 . ]" 1
27 1 2 LYS HA 1 2 LYS HG2 3.070 . 3.990 3.247 2.048 4.153 0.163 22 0 "[ . 1 . 2 . ]" 1
28 1 3 ARG HA 1 3 ARG HD3 3.820 . 4.970 4.212 2.696 5.034 0.064 28 0 "[ . 1 . 2 . ]" 1
29 1 3 ARG HA 1 3 ARG HD2 3.820 . 4.970 4.219 1.995 5.020 0.050 28 0 "[ . 1 . 2 . ]" 1
30 1 3 ARG HB3 1 3 ARG HD3 4.100 . 5.330 2.915 1.951 3.763 . 0 0 "[ . 1 . 2 . ]" 1
31 1 3 ARG HB3 1 3 ARG HD2 4.100 . 5.330 2.988 2.005 4.180 . 0 0 "[ . 1 . 2 . ]" 1
32 1 3 ARG HB2 1 3 ARG HD3 4.100 . 5.330 3.239 2.011 4.231 . 0 0 "[ . 1 . 2 . ]" 1
33 1 3 ARG HB2 1 3 ARG HD2 4.100 . 5.330 2.952 2.103 4.201 . 0 0 "[ . 1 . 2 . ]" 1
34 1 3 ARG HA 1 3 ARG HG3 3.420 . 4.450 3.099 2.102 4.205 . 0 0 "[ . 1 . 2 . ]" 1
35 1 3 ARG HA 1 3 ARG HG2 3.420 . 4.450 2.937 2.097 3.757 . 0 0 "[ . 1 . 2 . ]" 1
36 1 4 ILE HA 1 13 TYR HA 4.160 . 5.410 2.387 1.953 2.699 . 0 0 "[ . 1 . 2 . ]" 1
37 1 4 ILE HA 1 4 ILE MD 3.420 . 4.450 3.828 3.538 3.980 . 0 0 "[ . 1 . 2 . ]" 1
38 1 4 ILE HA 1 4 ILE MG 3.230 . 4.200 2.203 2.062 2.357 . 0 0 "[ . 1 . 2 . ]" 1
39 1 4 ILE HA 1 6 ILE MD 4.590 . 5.970 4.190 3.401 4.832 . 0 0 "[ . 1 . 2 . ]" 1
40 1 4 ILE HA 1 15 THR MG 4.110 . 5.340 5.203 4.119 5.423 0.083 23 0 "[ . 1 . 2 . ]" 1
41 1 4 ILE HA 1 13 TYR QE 4.430 . 5.760 4.988 4.188 5.786 0.026 21 0 "[ . 1 . 2 . ]" 1
42 1 4 ILE HB 1 13 TYR QB 4.270 . 5.550 5.335 4.256 5.624 0.074 11 0 "[ . 1 . 2 . ]" 1
43 1 4 ILE HB 1 13 TYR QE 4.100 . 5.330 4.982 4.509 5.353 0.023 22 0 "[ . 1 . 2 . ]" 1
44 1 4 ILE HB 1 6 ILE MD 4.520 . 5.880 4.458 3.465 5.874 . 0 0 "[ . 1 . 2 . ]" 1
45 1 4 ILE MD 1 13 TYR QE 3.650 . 4.740 3.283 2.011 4.598 . 0 0 "[ . 1 . 2 . ]" 1
46 1 4 ILE MD 1 13 TYR QD 4.060 . 5.280 3.862 2.525 4.862 . 0 0 "[ . 1 . 2 . ]" 1
47 1 4 ILE MD 1 13 TYR HA 4.570 . 5.940 5.101 4.162 5.888 . 0 0 "[ . 1 . 2 . ]" 1
48 1 4 ILE MD 1 15 THR MG 4.050 . 5.270 3.607 1.799 4.814 0.001 27 0 "[ . 1 . 2 . ]" 1
49 1 4 ILE HG13 1 13 TYR QE 4.190 . 5.450 3.807 2.407 4.952 . 0 0 "[ . 1 . 2 . ]" 1
50 1 4 ILE HG13 1 13 TYR QB 4.070 . 5.290 5.149 4.285 5.334 0.044 23 0 "[ . 1 . 2 . ]" 1
51 1 4 ILE HA 1 4 ILE HG13 3.270 . 4.250 2.737 2.480 3.081 . 0 0 "[ . 1 . 2 . ]" 1
52 1 4 ILE QG 1 4 ILE MG 2.960 . 3.850 2.056 1.917 2.282 . 0 0 "[ . 1 . 2 . ]" 1
53 1 4 ILE QG 1 13 TYR QD 4.250 . 5.530 2.489 1.937 3.399 . 0 0 "[ . 1 . 2 . ]" 1
54 1 4 ILE HG12 1 13 TYR QE 4.190 . 5.450 2.635 1.947 3.432 . 0 0 "[ . 1 . 2 . ]" 1
55 1 4 ILE HG12 1 13 TYR QB 4.070 . 5.290 4.464 3.716 5.297 0.007 23 0 "[ . 1 . 2 . ]" 1
56 1 4 ILE HA 1 4 ILE HG12 3.270 . 4.250 3.224 2.741 3.816 . 0 0 "[ . 1 . 2 . ]" 1
57 1 4 ILE MD 1 4 ILE MG 3.510 . 4.560 2.715 2.081 3.200 . 0 0 "[ . 1 . 2 . ]" 1
58 1 4 ILE MG 1 13 TYR HA 4.320 . 5.620 2.640 1.853 3.957 . 0 0 "[ . 1 . 2 . ]" 1
59 1 4 ILE MG 1 13 TYR QE 3.860 . 5.020 3.053 2.614 3.769 . 0 0 "[ . 1 . 2 . ]" 1
60 1 6 ILE HA 1 7 GLY QA 4.420 . 5.750 3.909 3.891 3.948 . 0 0 "[ . 1 . 2 . ]" 1
61 1 6 ILE HA 1 6 ILE QG 3.120 . 4.060 2.673 2.373 3.464 . 0 0 "[ . 1 . 2 . ]" 1
62 1 5 HIS HA 1 6 ILE MD 3.780 . 4.910 3.353 2.581 4.940 0.030 17 0 "[ . 1 . 2 . ]" 1
63 1 6 ILE HA 1 6 ILE MD 3.500 . 4.550 2.994 1.987 3.843 . 0 0 "[ . 1 . 2 . ]" 1
64 1 6 ILE MD 1 13 TYR QB 3.910 . 5.080 3.204 1.797 5.082 0.003 27 0 "[ . 1 . 2 . ]" 1
65 1 6 ILE MD 1 12 PHE QB 3.930 . 5.110 4.729 3.664 5.164 0.054 17 0 "[ . 1 . 2 . ]" 1
66 1 6 ILE MD 1 13 TYR HA 4.510 . 5.860 4.228 3.251 5.329 . 0 0 "[ . 1 . 2 . ]" 1
67 1 6 ILE HA 1 6 ILE HG12 3.240 . 4.210 3.414 2.595 3.669 . 0 0 "[ . 1 . 2 . ]" 1
68 1 6 ILE MG 1 7 GLY HA3 4.340 . 5.640 4.397 4.053 5.653 0.013 6 0 "[ . 1 . 2 . ]" 1
69 1 6 ILE MG 1 7 GLY HA2 4.340 . 5.640 3.895 3.533 5.318 . 0 0 "[ . 1 . 2 . ]" 1
70 1 6 ILE HA 1 6 ILE MG 3.180 . 4.130 2.256 2.083 2.372 . 0 0 "[ . 1 . 2 . ]" 1
71 1 6 ILE MD 1 6 ILE MG 3.530 . 4.590 2.674 1.855 3.207 . 0 0 "[ . 1 . 2 . ]" 1
72 1 7 GLY QA 1 12 PHE QE 4.600 . 5.980 5.282 3.411 6.012 0.032 5 0 "[ . 1 . 2 . ]" 1
73 1 7 GLY HA3 1 8 PRO QD 4.150 . 5.400 2.034 1.886 2.160 . 0 0 "[ . 1 . 2 . ]" 1
74 1 7 GLY HA2 1 10 ARG QD 3.790 . 4.930 4.815 3.464 4.976 0.046 14 0 "[ . 1 . 2 . ]" 1
75 1 7 GLY HA2 1 8 PRO HA 4.270 . 5.550 4.477 4.440 4.578 . 0 0 "[ . 1 . 2 . ]" 1
76 1 7 GLY HA2 1 8 PRO QD 4.150 . 5.400 2.756 2.458 3.003 . 0 0 "[ . 1 . 2 . ]" 1
77 1 7 GLY HA3 1 10 ARG QD 3.790 . 4.930 3.619 2.309 3.879 . 0 0 "[ . 1 . 2 . ]" 1
78 1 7 GLY HA3 1 8 PRO HA 4.270 . 5.550 4.581 4.496 4.641 . 0 0 "[ . 1 . 2 . ]" 1
79 1 8 PRO HA 1 10 ARG QD 2.910 . 3.780 3.797 3.651 3.918 0.138 12 0 "[ . 1 . 2 . ]" 1
80 1 8 PRO HA 1 10 ARG QG 3.990 . 5.190 4.276 4.062 5.022 . 0 0 "[ . 1 . 2 . ]" 1
81 1 8 PRO HB3 1 10 ARG QG 3.690 . 4.800 4.853 4.778 4.901 0.101 19 0 "[ . 1 . 2 . ]" 1
82 1 8 PRO QB 1 10 ARG QD 3.670 . 4.770 2.769 1.916 4.325 . 0 0 "[ . 1 . 2 . ]" 1
83 1 8 PRO HB2 1 10 ARG QG 3.690 . 4.800 4.208 3.300 4.666 . 0 0 "[ . 1 . 2 . ]" 1
84 1 10 ARG HA 1 10 ARG HG3 3.760 . 4.890 3.983 2.411 4.242 . 0 0 "[ . 1 . 2 . ]" 1
85 1 8 PRO QD 1 10 ARG HA 4.170 . 5.420 5.457 5.364 5.545 0.125 7 0 "[ . 1 . 2 . ]" 1
86 1 10 ARG HA 1 11 ALA HA 4.040 . 5.250 4.557 4.465 4.737 . 0 0 "[ . 1 . 2 . ]" 1
87 1 10 ARG HA 1 11 ALA MB 3.850 . 5.010 4.166 4.079 4.297 . 0 0 "[ . 1 . 2 . ]" 1
88 1 10 ARG HA 1 10 ARG QD 4.190 . 5.450 3.080 2.394 4.075 . 0 0 "[ . 1 . 2 . ]" 1
89 1 10 ARG HA 1 10 ARG HG2 3.760 . 4.890 3.608 2.950 4.178 . 0 0 "[ . 1 . 2 . ]" 1
90 1 8 PRO QD 1 10 ARG HB3 3.900 . 5.070 4.394 4.276 4.495 . 0 0 "[ . 1 . 2 . ]" 1
91 1 8 PRO QD 1 10 ARG HB2 3.900 . 5.070 4.095 3.122 4.293 . 0 0 "[ . 1 . 2 . ]" 1
92 1 7 GLY QA 1 10 ARG HD3 3.810 . 4.950 3.781 2.975 4.434 . 0 0 "[ . 1 . 2 . ]" 1
93 1 7 GLY QA 1 10 ARG HD2 3.810 . 4.950 4.391 2.316 4.786 . 0 0 "[ . 1 . 2 . ]" 1
94 1 7 GLY QA 1 10 ARG HG3 4.170 . 5.420 3.099 2.588 5.051 . 0 0 "[ . 1 . 2 . ]" 1
95 1 7 GLY QA 1 10 ARG HG2 4.170 . 5.420 2.626 2.146 5.334 . 0 0 "[ . 1 . 2 . ]" 1
96 1 11 ALA MB 1 13 TYR QD 4.310 . 5.600 5.255 4.683 5.624 0.024 16 0 "[ . 1 . 2 . ]" 1
97 1 12 PHE HA 1 12 PHE QD 3.710 . 4.820 2.499 1.965 3.730 . 0 0 "[ . 1 . 2 . ]" 1
98 1 12 PHE HA 1 12 PHE QE 4.370 . 5.680 4.489 4.194 5.643 . 0 0 "[ . 1 . 2 . ]" 1
99 1 11 ALA HA 1 12 PHE HA 3.660 . 4.760 4.408 4.359 4.502 . 0 0 "[ . 1 . 2 . ]" 1
100 1 11 ALA MB 1 12 PHE HA 4.190 . 5.450 4.127 3.920 4.345 . 0 0 "[ . 1 . 2 . ]" 1
101 1 6 ILE QG 1 12 PHE HA 4.540 . 5.900 5.437 4.610 5.945 0.045 23 0 "[ . 1 . 2 . ]" 1
102 1 11 ALA MB 1 12 PHE QB 4.760 . 6.190 4.919 4.557 5.155 . 0 0 "[ . 1 . 2 . ]" 1
103 1 6 ILE MG 1 12 PHE QB 4.980 . 6.470 5.386 4.601 6.178 . 0 0 "[ . 1 . 2 . ]" 1
104 1 12 PHE QB 1 14 THR MG 5.100 . 6.630 4.096 3.273 4.881 . 0 0 "[ . 1 . 2 . ]" 1
105 1 13 TYR HA 1 13 TYR QE 3.900 . 5.070 4.734 4.405 5.107 0.037 20 0 "[ . 1 . 2 . ]" 1
106 1 13 TYR HA 1 13 TYR QD 3.450 . 4.490 2.783 2.048 3.263 . 0 0 "[ . 1 . 2 . ]" 1
107 1 13 TYR HA 1 14 THR MG 4.300 . 4.900 3.919 3.406 4.797 . 0 0 "[ . 1 . 2 . ]" 1
108 1 4 ILE QG 1 13 TYR HA 4.170 . 5.420 3.590 2.627 4.417 . 0 0 "[ . 1 . 2 . ]" 1
109 1 4 ILE HB 1 13 TYR HA 4.370 . 5.680 4.918 4.307 5.559 . 0 0 "[ . 1 . 2 . ]" 1
110 1 13 TYR HA 1 13 TYR HB3 2.690 . 3.500 3.006 2.909 3.027 . 0 0 "[ . 1 . 2 . ]" 1
111 1 13 TYR HA 1 13 TYR HB2 2.690 . 3.500 2.405 2.246 2.628 . 0 0 "[ . 1 . 2 . ]" 1
112 1 13 TYR QE 1 14 THR HA 4.000 . 5.200 4.747 3.897 5.218 0.018 6 0 "[ . 1 . 2 . ]" 1
113 1 14 THR HA 1 14 THR MG 2.890 . 3.760 2.716 2.030 3.225 . 0 0 "[ . 1 . 2 . ]" 1
114 1 13 TYR HA 1 14 THR HA 4.000 . 5.200 4.397 4.369 4.463 . 0 0 "[ . 1 . 2 . ]" 1
115 1 13 TYR HB3 1 14 THR HA 4.560 . 5.930 4.944 4.510 5.407 . 0 0 "[ . 1 . 2 . ]" 1
116 1 13 TYR HB2 1 14 THR HA 4.560 . 5.930 5.742 5.422 5.867 . 0 0 "[ . 1 . 2 . ]" 1
117 1 14 THR HA 1 14 THR HB 2.210 . 2.870 2.468 2.315 2.728 . 0 0 "[ . 1 . 2 . ]" 1
118 1 4 ILE HG13 1 15 THR HA 4.460 . 5.800 4.638 3.617 5.711 . 0 0 "[ . 1 . 2 . ]" 1
119 1 4 ILE QG 1 15 THR HA 3.990 . 5.190 4.320 3.372 5.074 . 0 0 "[ . 1 . 2 . ]" 1
120 1 4 ILE HG12 1 15 THR HA 4.460 . 5.800 5.188 3.879 5.885 0.085 23 0 "[ . 1 . 2 . ]" 1
121 1 2 LYS HG2 1 15 THR HA 4.140 . 5.340 3.293 1.808 4.371 . 0 0 "[ . 1 . 2 . ]" 1
122 1 2 LYS HG3 1 15 THR HB 4.230 . 5.500 3.898 2.560 5.119 . 0 0 "[ . 1 . 2 . ]" 1
123 1 2 LYS HG2 1 15 THR HB 4.230 . 5.500 4.554 1.958 5.571 0.071 18 0 "[ . 1 . 2 . ]" 1
124 1 2 LYS QD 1 15 THR HB 3.970 . 5.160 3.492 2.117 5.180 0.020 24 0 "[ . 1 . 2 . ]" 1
125 1 2 LYS QB 1 15 THR HB 4.110 . 5.340 3.969 2.884 5.370 0.030 1 0 "[ . 1 . 2 . ]" 1
126 1 15 THR HA 1 15 THR HB 2.270 . 2.950 2.432 2.319 2.710 . 0 0 "[ . 1 . 2 . ]" 1
127 1 2 LYS HE3 1 15 THR MG 3.920 . 5.100 3.004 1.802 5.103 0.003 25 0 "[ . 1 . 2 . ]" 1
128 1 2 LYS HE2 1 15 THR MG 3.920 . 5.100 2.816 1.791 5.103 0.009 4 0 "[ . 1 . 2 . ]" 1
129 1 13 TYR QD 1 15 THR MG 4.350 . 5.650 3.341 2.328 3.942 . 0 0 "[ . 1 . 2 . ]" 1
130 1 13 TYR QE 1 15 THR MG 4.000 . 5.200 2.254 1.819 3.008 . 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 87
_Distance_constraint_stats_list.Viol_count 90
_Distance_constraint_stats_list.Viol_total 91.611
_Distance_constraint_stats_list.Viol_max 0.257
_Distance_constraint_stats_list.Viol_rms 0.0102
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0013
_Distance_constraint_stats_list.Viol_average_violations_only 0.0351
_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 LYS 2.805 0.257 17 0 "[ . 1 . 2 . ]"
1 3 ARG 0.010 0.010 2 0 "[ . 1 . 2 . ]"
1 4 ILE 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 5 HIS 0.174 0.051 14 0 "[ . 1 . 2 . ]"
1 6 ILE 0.019 0.009 1 0 "[ . 1 . 2 . ]"
1 7 GLY 0.073 0.035 5 0 "[ . 1 . 2 . ]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 9 GLY 0.097 0.014 9 0 "[ . 1 . 2 . ]"
1 10 ARG 0.055 0.035 5 0 "[ . 1 . 2 . ]"
1 11 ALA 0.097 0.014 9 0 "[ . 1 . 2 . ]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 13 TYR 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 14 THR 0.330 0.088 22 0 "[ . 1 . 2 . ]"
1 15 THR 1.027 0.072 21 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 2 LYS H 1 2 LYS HD2 4.410 . 5.730 4.529 2.953 5.567 . 0 0 "[ . 1 . 2 . ]" 2
2 1 2 LYS H 1 2 LYS HD3 4.410 . 5.730 4.941 3.537 5.791 0.061 23 0 "[ . 1 . 2 . ]" 2
3 1 2 LYS H 1 2 LYS HA 2.320 . 3.020 2.853 2.727 2.946 . 0 0 "[ . 1 . 2 . ]" 2
4 1 2 LYS H 1 2 LYS QB 2.520 . 3.270 2.392 1.985 3.273 0.003 6 0 "[ . 1 . 2 . ]" 2
5 1 2 LYS H 1 2 LYS QG 2.800 . 3.640 3.284 1.779 3.897 0.257 17 0 "[ . 1 . 2 . ]" 2
6 1 3 ARG H 1 4 ILE MD 4.870 . 6.330 4.152 3.178 4.954 . 0 0 "[ . 1 . 2 . ]" 2
7 1 3 ARG H 1 3 ARG QD 4.080 . 5.300 4.572 2.652 5.310 0.010 2 0 "[ . 1 . 2 . ]" 2
8 1 2 LYS HA 1 3 ARG H 2.410 . 3.130 2.491 2.177 2.922 . 0 0 "[ . 1 . 2 . ]" 2
9 1 3 ARG H 1 15 THR HA 3.680 . 4.780 3.454 2.523 4.091 . 0 0 "[ . 1 . 2 . ]" 2
10 1 3 ARG H 1 4 ILE H 3.910 . 5.080 3.944 3.282 4.358 . 0 0 "[ . 1 . 2 . ]" 2
11 1 3 ARG H 1 3 ARG HB2 3.350 . 4.360 3.062 2.200 3.995 . 0 0 "[ . 1 . 2 . ]" 2
12 1 3 ARG H 1 3 ARG HB3 3.350 . 4.360 3.499 2.689 3.916 . 0 0 "[ . 1 . 2 . ]" 2
13 1 4 ILE H 1 5 HIS H 4.350 . 5.660 4.233 4.020 4.419 . 0 0 "[ . 1 . 2 . ]" 2
14 1 3 ARG HA 1 4 ILE H 2.510 . 3.260 2.193 2.128 2.664 . 0 0 "[ . 1 . 2 . ]" 2
15 1 3 ARG QB 1 4 ILE H 3.430 . 4.460 3.567 2.948 3.968 . 0 0 "[ . 1 . 2 . ]" 2
16 1 4 ILE H 1 4 ILE HB 2.880 . 3.740 2.801 2.585 3.129 . 0 0 "[ . 1 . 2 . ]" 2
17 1 4 ILE H 1 4 ILE QG 3.290 . 4.280 2.658 1.980 3.270 . 0 0 "[ . 1 . 2 . ]" 2
18 1 4 ILE H 1 4 ILE MG 4.070 . 5.290 3.891 3.802 3.977 . 0 0 "[ . 1 . 2 . ]" 2
19 1 4 ILE H 1 4 ILE MD 4.120 . 5.360 2.939 2.001 3.925 . 0 0 "[ . 1 . 2 . ]" 2
20 1 5 HIS H 1 5 HIS HD2 3.420 . 4.440 3.938 2.407 4.491 0.051 14 0 "[ . 1 . 2 . ]" 2
21 1 5 HIS H 1 13 TYR HA 3.780 . 4.910 2.991 2.416 3.803 . 0 0 "[ . 1 . 2 . ]" 2
22 1 4 ILE HA 1 5 HIS H 2.500 . 3.250 2.152 2.138 2.172 . 0 0 "[ . 1 . 2 . ]" 2
23 1 5 HIS H 1 5 HIS HB3 3.180 . 4.130 3.692 2.684 3.972 . 0 0 "[ . 1 . 2 . ]" 2
24 1 5 HIS H 1 5 HIS HB2 3.450 . 4.850 3.081 2.518 3.922 . 0 0 "[ . 1 . 2 . ]" 2
25 1 4 ILE QG 1 5 HIS H 3.700 . 4.810 4.414 4.273 4.578 . 0 0 "[ . 1 . 2 . ]" 2
26 1 4 ILE MG 1 5 HIS H 3.550 . 4.610 2.881 2.603 3.109 . 0 0 "[ . 1 . 2 . ]" 2
27 1 4 ILE MD 1 5 HIS H 4.290 . 5.580 5.294 4.916 5.454 . 0 0 "[ . 1 . 2 . ]" 2
28 1 5 HIS H 1 6 ILE HA 4.640 . 6.030 4.732 4.520 4.967 . 0 0 "[ . 1 . 2 . ]" 2
29 1 5 HIS HA 1 6 ILE H 3.020 . 3.930 2.151 2.142 2.164 . 0 0 "[ . 1 . 2 . ]" 2
30 1 6 ILE H 1 6 ILE HB 3.340 . 4.340 2.819 2.594 3.680 . 0 0 "[ . 1 . 2 . ]" 2
31 1 5 HIS HB3 1 6 ILE H 4.230 . 5.500 3.593 3.285 4.376 . 0 0 "[ . 1 . 2 . ]" 2
32 1 5 HIS HB2 1 6 ILE H 4.230 . 5.500 4.057 3.281 4.459 . 0 0 "[ . 1 . 2 . ]" 2
33 1 6 ILE H 1 6 ILE QG 3.780 . 4.690 2.962 2.109 3.521 . 0 0 "[ . 1 . 2 . ]" 2
34 1 6 ILE H 1 6 ILE MD 4.480 . 5.820 2.740 1.945 4.309 . 0 0 "[ . 1 . 2 . ]" 2
35 1 6 ILE QG 1 7 GLY H 3.650 . 4.750 4.431 4.121 4.759 0.009 1 0 "[ . 1 . 2 . ]" 2
36 1 6 ILE HA 1 7 GLY H 2.760 . 3.590 2.178 2.139 2.221 . 0 0 "[ . 1 . 2 . ]" 2
37 1 7 GLY H 1 12 PHE H 4.380 . 5.690 4.449 3.495 5.259 . 0 0 "[ . 1 . 2 . ]" 2
38 1 7 GLY H 1 10 ARG HG2 3.760 . 4.890 3.071 2.263 4.925 0.035 5 0 "[ . 1 . 2 . ]" 2
39 1 6 ILE MD 1 7 GLY H 4.370 . 5.680 4.599 3.617 5.378 . 0 0 "[ . 1 . 2 . ]" 2
40 1 7 GLY H 1 8 PRO QD 4.360 . 5.670 3.943 3.659 4.171 . 0 0 "[ . 1 . 2 . ]" 2
41 1 7 GLY H 1 10 ARG H 4.230 . 5.500 2.955 2.616 3.702 . 0 0 "[ . 1 . 2 . ]" 2
42 1 8 PRO HA 1 9 GLY H 2.720 . 3.540 2.504 2.297 2.598 . 0 0 "[ . 1 . 2 . ]" 2
43 1 8 PRO HB2 1 9 GLY H 3.760 . 4.890 4.316 4.126 4.357 . 0 0 "[ . 1 . 2 . ]" 2
44 1 8 PRO HB3 1 9 GLY H 3.760 . 4.890 4.550 4.303 4.635 . 0 0 "[ . 1 . 2 . ]" 2
45 1 9 GLY HA3 1 10 ARG H 3.870 . 5.030 3.447 3.263 3.570 . 0 0 "[ . 1 . 2 . ]" 2
46 1 9 GLY HA2 1 10 ARG H 3.870 . 5.030 3.014 2.589 3.283 . 0 0 "[ . 1 . 2 . ]" 2
47 1 8 PRO HA 1 10 ARG H 3.730 . 4.850 4.235 3.967 4.742 . 0 0 "[ . 1 . 2 . ]" 2
48 1 10 ARG H 1 10 ARG HB2 3.300 . 4.290 3.293 2.338 3.813 . 0 0 "[ . 1 . 2 . ]" 2
49 1 10 ARG H 1 10 ARG HB3 3.300 . 4.290 3.626 3.348 3.808 . 0 0 "[ . 1 . 2 . ]" 2
50 1 10 ARG H 1 11 ALA H 3.310 . 4.300 3.588 2.487 3.859 . 0 0 "[ . 1 . 2 . ]" 2
51 1 9 GLY H 1 10 ARG H 3.470 . 4.510 2.405 2.208 2.965 . 0 0 "[ . 1 . 2 . ]" 2
52 1 10 ARG H 1 11 ALA HA 4.350 . 5.660 4.587 3.916 4.801 . 0 0 "[ . 1 . 2 . ]" 2
53 1 9 GLY QA 1 11 ALA H 4.240 . 5.510 4.136 3.738 4.594 . 0 0 "[ . 1 . 2 . ]" 2
54 1 10 ARG HA 1 11 ALA H 2.910 . 3.780 2.377 2.238 2.642 . 0 0 "[ . 1 . 2 . ]" 2
55 1 11 ALA H 1 11 ALA HA 2.740 . 3.560 2.824 2.709 2.903 . 0 0 "[ . 1 . 2 . ]" 2
56 1 9 GLY H 1 11 ALA H 4.220 . 5.490 5.363 4.496 5.504 0.014 9 0 "[ . 1 . 2 . ]" 2
57 1 11 ALA H 1 11 ALA MB 2.830 . 3.680 2.184 2.087 2.270 . 0 0 "[ . 1 . 2 . ]" 2
58 1 10 ARG QB 1 11 ALA H 3.250 . 4.220 3.841 3.707 3.978 . 0 0 "[ . 1 . 2 . ]" 2
59 1 11 ALA HA 1 12 PHE H 2.440 . 3.170 2.201 2.132 2.464 . 0 0 "[ . 1 . 2 . ]" 2
60 1 12 PHE H 1 12 PHE HA 2.630 . 3.420 2.933 2.864 2.948 . 0 0 "[ . 1 . 2 . ]" 2
61 1 12 PHE H 1 12 PHE QD 3.930 . 5.110 3.411 1.979 4.092 . 0 0 "[ . 1 . 2 . ]" 2
62 1 12 PHE H 1 13 TYR H 4.000 . 5.200 2.981 2.361 3.651 . 0 0 "[ . 1 . 2 . ]" 2
63 1 11 ALA MB 1 12 PHE H 3.150 . 4.100 3.377 3.000 3.706 . 0 0 "[ . 1 . 2 . ]" 2
64 1 12 PHE H 1 12 PHE QB 2.940 . 3.820 2.567 2.176 3.224 . 0 0 "[ . 1 . 2 . ]" 2
65 1 4 ILE MG 1 13 TYR H 4.790 . 6.230 4.561 3.964 5.194 . 0 0 "[ . 1 . 2 . ]" 2
66 1 12 PHE HA 1 13 TYR H 2.380 . 3.090 2.657 2.435 2.902 . 0 0 "[ . 1 . 2 . ]" 2
67 1 11 ALA HA 1 13 TYR H 3.590 . 4.670 4.015 3.460 4.588 . 0 0 "[ . 1 . 2 . ]" 2
68 1 13 TYR H 1 13 TYR QD 3.700 . 4.810 4.107 3.675 4.264 . 0 0 "[ . 1 . 2 . ]" 2
69 1 12 PHE QD 1 13 TYR H 4.330 . 5.630 4.676 4.281 4.943 . 0 0 "[ . 1 . 2 . ]" 2
70 1 13 TYR H 1 13 TYR HB3 2.680 . 3.480 2.397 2.153 2.792 . 0 0 "[ . 1 . 2 . ]" 2
71 1 13 TYR H 1 13 TYR HB2 2.680 . 3.480 2.891 2.434 3.313 . 0 0 "[ . 1 . 2 . ]" 2
72 1 11 ALA MB 1 13 TYR H 3.940 . 5.120 3.445 3.136 3.940 . 0 0 "[ . 1 . 2 . ]" 2
73 1 4 ILE HA 1 14 THR H 2.910 . 3.780 2.982 2.576 3.364 . 0 0 "[ . 1 . 2 . ]" 2
74 1 13 TYR QD 1 14 THR H 4.270 . 5.550 3.337 2.350 4.246 . 0 0 "[ . 1 . 2 . ]" 2
75 1 13 TYR H 1 14 THR H 4.000 . 5.200 4.318 4.026 4.588 . 0 0 "[ . 1 . 2 . ]" 2
76 1 2 LYS QG 1 14 THR H 3.850 . 5.010 4.657 3.964 5.098 0.088 22 0 "[ . 1 . 2 . ]" 2
77 1 13 TYR QB 1 14 THR H 3.120 . 4.060 3.863 3.415 4.022 . 0 0 "[ . 1 . 2 . ]" 2
78 1 14 THR H 1 14 THR MG 3.400 . 4.420 2.690 1.994 3.653 . 0 0 "[ . 1 . 2 . ]" 2
79 1 13 TYR HA 1 14 THR H 2.200 . 2.860 2.176 2.137 2.268 . 0 0 "[ . 1 . 2 . ]" 2
80 1 3 ARG H 1 14 THR H 4.000 . 5.200 3.874 3.372 4.308 . 0 0 "[ . 1 . 2 . ]" 2
81 1 2 LYS QG 1 15 THR H 3.820 . 4.970 4.659 4.038 5.037 0.067 16 0 "[ . 1 . 2 . ]" 2
82 1 2 LYS QD 1 15 THR H 4.390 . 5.710 5.196 3.486 5.782 0.072 21 0 "[ . 1 . 2 . ]" 2
83 1 15 THR H 1 15 THR HA 2.450 . 3.180 2.926 2.905 2.944 . 0 0 "[ . 1 . 2 . ]" 2
84 1 13 TYR QE 1 15 THR H 4.990 . 6.490 4.199 2.927 5.438 . 0 0 "[ . 1 . 2 . ]" 2
85 1 13 TYR QD 1 15 THR H 5.020 . 6.530 4.353 3.259 5.532 . 0 0 "[ . 1 . 2 . ]" 2
86 1 15 THR H 1 15 THR MG 3.180 . 4.130 2.563 2.181 3.490 . 0 0 "[ . 1 . 2 . ]" 2
87 1 2 LYS QE 1 15 THR H 3.770 . 4.900 4.402 3.068 4.949 0.049 20 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 4
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 25.308
_Distance_constraint_stats_list.Viol_max 0.081
_Distance_constraint_stats_list.Viol_rms 0.0170
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0218
_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 3 ARG 0.873 0.081 22 0 "[ . 1 . 2 . ]"
1 14 THR 0.873 0.081 22 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 3 ARG H 1 14 THR O 2.050 . 2.300 2.294 2.032 2.381 0.081 22 0 "[ . 1 . 2 . ]" 3
2 1 3 ARG N 1 14 THR O 2.900 2.500 3.300 3.195 3.001 3.339 0.039 19 0 "[ . 1 . 2 . ]" 3
3 1 3 ARG O 1 14 THR H 2.050 . 2.300 2.199 1.787 2.325 0.025 15 0 "[ . 1 . 2 . ]" 3
4 1 3 ARG O 1 14 THR N 2.900 2.500 3.300 3.104 2.738 3.291 . 0 0 "[ . 1 . 2 . ]" 3
stop_
save_
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