NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
407195 |
1y32   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1y32
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 177
_Distance_constraint_stats_list.Viol_count 206
_Distance_constraint_stats_list.Viol_total 154.370
_Distance_constraint_stats_list.Viol_max 0.352
_Distance_constraint_stats_list.Viol_rms 0.0280
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0535
_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 0.008 0.007 2 0 "[ . 1 ]"
1 3 PRO 0.018 0.007 2 0 "[ . 1 ]"
1 4 ARG 7.110 0.352 4 0 "[ . 1 ]"
1 5 GLY 7.702 0.352 4 0 "[ . 1 ]"
1 6 PHE 0.527 0.041 9 0 "[ . 1 ]"
1 7 SER 0.030 0.011 1 0 "[ . 1 ]"
1 8 CYS 0.115 0.012 10 0 "[ . 1 ]"
1 9 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 10 LEU 0.027 0.011 1 0 "[ . 1 ]"
1 11 LEU 0.011 0.008 11 0 "[ . 1 ]"
1 12 LEU 0.126 0.021 11 0 "[ . 1 ]"
1 13 THR 0.004 0.002 7 0 "[ . 1 ]"
1 14 SER 0.032 0.007 6 0 "[ . 1 ]"
1 15 GLU 0.020 0.006 3 0 "[ . 1 ]"
1 16 ILE 0.092 0.036 8 0 "[ . 1 ]"
1 17 ASP 1.804 0.067 5 0 "[ . 1 ]"
1 18 LEU 1.427 0.067 5 0 "[ . 1 ]"
1 19 PRO 0.370 0.055 14 0 "[ . 1 ]"
1 20 VAL 0.425 0.055 14 0 "[ . 1 ]"
1 21 LYS 0.094 0.032 11 0 "[ . 1 ]"
1 22 ARG 0.005 0.003 5 0 "[ . 1 ]"
1 23 ARG 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 1 MET HA 1 2 ALA H 2.700 . 3.000 2.437 2.144 2.885 . 0 0 "[ . 1 ]" 1
2 1 1 MET QB 1 2 ALA H 4.000 . 4.300 3.091 1.987 3.840 . 0 0 "[ . 1 ]" 1
3 1 1 MET QG 1 2 ALA H 5.000 . 5.300 3.596 2.022 4.805 . 0 0 "[ . 1 ]" 1
4 1 2 ALA H 1 2 ALA HA 2.900 . 3.200 2.669 2.275 2.945 . 0 0 "[ . 1 ]" 1
5 1 2 ALA H 1 3 PRO HD3 5.000 . 5.300 4.106 2.412 5.124 . 0 0 "[ . 1 ]" 1
6 1 2 ALA H 1 3 PRO HD2 6.000 . 6.300 4.332 2.638 4.907 . 0 0 "[ . 1 ]" 1
7 1 2 ALA HA 1 3 PRO HD3 3.500 . 3.800 2.551 2.274 3.274 . 0 0 "[ . 1 ]" 1
8 1 2 ALA HA 1 3 PRO HD2 3.500 . 3.800 2.304 1.974 2.579 . 0 0 "[ . 1 ]" 1
9 1 2 ALA MB 1 3 PRO HD3 4.000 . 4.300 3.635 3.075 4.186 . 0 0 "[ . 1 ]" 1
10 1 2 ALA MB 1 3 PRO HD2 4.000 . 4.300 2.768 1.941 3.921 . 0 0 "[ . 1 ]" 1
11 1 2 ALA MB 1 4 ARG H 5.500 . 5.800 5.559 5.312 5.801 0.001 1 0 "[ . 1 ]" 1
12 1 2 ALA MB 1 5 GLY H 7.000 . 7.300 5.909 5.458 6.650 . 0 0 "[ . 1 ]" 1
13 1 2 ALA MB 1 6 PHE HB3 6.000 . 6.300 4.855 3.883 6.307 0.007 2 0 "[ . 1 ]" 1
14 1 2 ALA MB 1 6 PHE QD 8.000 . 8.300 5.393 3.956 6.431 . 0 0 "[ . 1 ]" 1
15 1 2 ALA MB 1 6 PHE QE 8.000 . 8.300 6.766 5.289 7.885 . 0 0 "[ . 1 ]" 1
16 1 3 PRO HA 1 4 ARG H 2.800 . 3.100 2.276 2.190 2.369 . 0 0 "[ . 1 ]" 1
17 1 3 PRO HB3 1 4 ARG H 3.400 . 3.900 3.679 3.524 3.874 . 0 0 "[ . 1 ]" 1
18 1 3 PRO HB2 1 4 ARG H 5.000 . 5.300 3.005 2.730 3.344 . 0 0 "[ . 1 ]" 1
19 1 3 PRO QG 1 4 ARG H 4.500 . 4.800 4.405 4.243 4.588 . 0 0 "[ . 1 ]" 1
20 1 3 PRO HD3 1 4 ARG H 5.500 . 5.800 5.593 5.563 5.635 . 0 0 "[ . 1 ]" 1
21 1 3 PRO HD2 1 4 ARG H 5.500 . 5.800 5.640 5.608 5.680 . 0 0 "[ . 1 ]" 1
22 1 3 PRO HA 1 5 GLY H 4.500 . 4.800 3.718 3.562 3.817 . 0 0 "[ . 1 ]" 1
23 1 3 PRO HB3 1 5 GLY H 6.000 . 6.300 3.843 3.810 3.880 . 0 0 "[ . 1 ]" 1
24 1 3 PRO QG 1 5 GLY H 6.000 . 6.300 3.376 3.125 3.750 . 0 0 "[ . 1 ]" 1
25 1 3 PRO HB2 1 6 PHE HB2 5.000 . 5.300 4.975 4.471 5.307 0.007 2 0 "[ . 1 ]" 1
26 1 3 PRO HD2 1 6 PHE QD 7.500 . 7.800 5.098 4.129 5.820 . 0 0 "[ . 1 ]" 1
27 1 4 ARG H 1 4 ARG HA 2.900 . 3.200 2.855 2.841 2.866 . 0 0 "[ . 1 ]" 1
28 1 4 ARG H 1 4 ARG HB3 2.500 . 2.800 2.852 2.843 2.860 0.060 5 0 "[ . 1 ]" 1
29 1 4 ARG H 1 4 ARG HB2 3.600 . 3.900 2.738 2.266 3.563 . 0 0 "[ . 1 ]" 1
30 1 4 ARG H 1 4 ARG QG 4.000 . 4.300 3.205 1.927 3.988 . 0 0 "[ . 1 ]" 1
31 1 4 ARG HA 1 4 ARG HB3 3.000 . 3.300 2.741 2.339 2.966 . 0 0 "[ . 1 ]" 1
32 1 4 ARG HA 1 4 ARG HB2 2.800 . 3.100 2.610 2.535 2.654 . 0 0 "[ . 1 ]" 1
33 1 4 ARG HA 1 4 ARG QG 3.000 . 3.300 2.607 2.132 3.344 0.044 14 0 "[ . 1 ]" 1
34 1 4 ARG HA 1 4 ARG QD 4.800 2.800 5.100 3.957 3.343 4.388 . 0 0 "[ . 1 ]" 1
35 1 4 ARG HB3 1 4 ARG QD 3.200 . 3.500 2.520 2.002 3.079 . 0 0 "[ . 1 ]" 1
36 1 4 ARG HB2 1 4 ARG QD 3.200 . 3.500 2.558 1.953 3.252 . 0 0 "[ . 1 ]" 1
37 1 4 ARG HA 1 5 GLY H 2.500 . 2.800 3.138 3.121 3.152 0.352 4 0 "[ . 1 ]" 1
38 1 4 ARG HB3 1 5 GLY H 5.000 . 5.300 3.928 3.623 4.447 . 0 0 "[ . 1 ]" 1
39 1 4 ARG HB2 1 5 GLY H 3.700 . 4.000 4.114 4.082 4.152 0.152 6 0 "[ . 1 ]" 1
40 1 4 ARG QG 1 5 GLY H 5.300 . 5.600 3.993 2.951 4.596 . 0 0 "[ . 1 ]" 1
41 1 5 GLY H 1 5 GLY HA3 3.000 . 3.300 2.318 2.312 2.329 . 0 0 "[ . 1 ]" 1
42 1 5 GLY H 1 5 GLY HA2 2.500 . 2.800 2.862 2.849 2.878 0.078 5 0 "[ . 1 ]" 1
43 1 5 GLY H 1 6 PHE H 3.000 . 3.300 2.521 2.439 2.635 . 0 0 "[ . 1 ]" 1
44 1 5 GLY HA2 1 6 PHE H 3.000 . 3.500 3.532 3.521 3.541 0.041 9 0 "[ . 1 ]" 1
45 1 5 GLY HA3 1 7 SER H 4.600 . 4.900 4.455 4.356 4.518 . 0 0 "[ . 1 ]" 1
46 1 5 GLY HA2 1 8 CYS H 5.200 . 5.500 4.034 3.933 4.124 . 0 0 "[ . 1 ]" 1
47 1 5 GLY H 1 8 CYS H 5.000 . 5.300 4.292 4.187 4.401 . 0 0 "[ . 1 ]" 1
48 1 5 GLY HA3 1 8 CYS QB 3.600 . 5.000 4.943 4.700 5.011 0.011 4 0 "[ . 1 ]" 1
49 1 6 PHE H 1 6 PHE HA 2.900 . 3.200 2.898 2.881 2.916 . 0 0 "[ . 1 ]" 1
50 1 6 PHE H 1 6 PHE HB3 2.700 . 3.000 2.694 2.459 3.002 0.002 9 0 "[ . 1 ]" 1
51 1 6 PHE H 1 6 PHE HB2 2.700 . 3.000 2.532 2.231 2.785 . 0 0 "[ . 1 ]" 1
52 1 6 PHE HA 1 8 CYS H 5.000 . 5.500 4.316 4.021 4.557 . 0 0 "[ . 1 ]" 1
53 1 6 PHE QD 1 8 CYS HG 8.000 . 8.300 8.227 7.701 8.312 0.012 10 0 "[ . 1 ]" 1
54 1 6 PHE HA 1 9 LEU H 3.600 . 4.600 3.348 3.153 3.678 . 0 0 "[ . 1 ]" 1
55 1 6 PHE HA 1 9 LEU QB 5.000 . 5.500 2.253 1.988 2.735 . 0 0 "[ . 1 ]" 1
56 1 6 PHE HA 1 10 LEU H 5.400 . 5.700 3.765 3.496 4.147 . 0 0 "[ . 1 ]" 1
57 1 6 PHE HB2 1 10 LEU H 6.500 . 6.800 5.957 5.578 6.260 . 0 0 "[ . 1 ]" 1
58 1 6 PHE QD 1 10 LEU QD 5.000 . 6.300 3.271 1.990 4.300 . 0 0 "[ . 1 ]" 1
59 1 6 PHE QE 1 10 LEU QD 6.500 . 6.800 3.565 2.320 5.096 . 0 0 "[ . 1 ]" 1
60 1 6 PHE QD 1 10 LEU HG 8.000 . 8.300 5.074 3.798 6.312 . 0 0 "[ . 1 ]" 1
61 1 6 PHE QE 1 10 LEU HG 7.000 . 8.500 5.690 3.896 7.161 . 0 0 "[ . 1 ]" 1
62 1 6 PHE HZ 1 10 LEU QD 7.000 . 8.500 4.688 2.767 6.193 . 0 0 "[ . 1 ]" 1
63 1 7 SER H 1 7 SER HA 2.900 . 3.200 2.823 2.804 2.834 . 0 0 "[ . 1 ]" 1
64 1 7 SER H 1 7 SER HB3 2.700 . 3.000 2.692 2.285 3.007 0.007 1 0 "[ . 1 ]" 1
65 1 7 SER H 1 7 SER HB2 2.700 . 3.000 2.419 2.169 2.833 . 0 0 "[ . 1 ]" 1
66 1 7 SER H 1 8 CYS H 3.000 . 3.300 2.644 2.585 2.725 . 0 0 "[ . 1 ]" 1
67 1 7 SER HB3 1 8 CYS H 4.000 . 4.300 2.650 2.481 2.810 . 0 0 "[ . 1 ]" 1
68 1 7 SER HB3 1 9 LEU H 6.000 . 7.000 4.986 4.781 5.231 . 0 0 "[ . 1 ]" 1
69 1 7 SER HB3 1 10 LEU HG 6.000 . 7.000 5.798 4.939 7.011 0.011 1 0 "[ . 1 ]" 1
70 1 8 CYS H 1 8 CYS HA 2.900 . 3.200 2.876 2.813 2.915 . 0 0 "[ . 1 ]" 1
71 1 8 CYS H 1 8 CYS QB 3.000 . 3.300 2.305 2.253 2.402 . 0 0 "[ . 1 ]" 1
72 1 8 CYS H 1 9 LEU H 3.500 . 4.500 2.459 2.282 2.787 . 0 0 "[ . 1 ]" 1
73 1 8 CYS HA 1 10 LEU H 4.500 . 4.800 4.321 3.891 4.780 . 0 0 "[ . 1 ]" 1
74 1 8 CYS QB 1 9 LEU H 3.700 . 4.500 2.612 2.329 2.797 . 0 0 "[ . 1 ]" 1
75 1 8 CYS HA 1 11 LEU H 3.800 . 4.600 3.534 3.162 3.995 . 0 0 "[ . 1 ]" 1
76 1 8 CYS HA 1 11 LEU QB 4.500 . 4.800 2.994 2.118 4.803 0.003 1 0 "[ . 1 ]" 1
77 1 8 CYS QB 1 11 LEU H 6.500 3.800 6.800 4.918 4.650 5.705 . 0 0 "[ . 1 ]" 1
78 1 9 LEU H 1 9 LEU HA 2.900 . 3.200 2.796 2.769 2.814 . 0 0 "[ . 1 ]" 1
79 1 9 LEU H 1 9 LEU QB 3.600 . 3.900 2.161 2.030 2.235 . 0 0 "[ . 1 ]" 1
80 1 9 LEU H 1 10 LEU H 3.000 . 3.300 2.737 2.640 2.861 . 0 0 "[ . 1 ]" 1
81 1 9 LEU HA 1 10 LEU H 3.600 . 3.900 3.527 3.465 3.570 . 0 0 "[ . 1 ]" 1
82 1 9 LEU H 1 11 LEU H 4.500 . 5.500 4.215 3.871 5.263 . 0 0 "[ . 1 ]" 1
83 1 9 LEU HA 1 11 LEU H 5.400 . 5.700 4.250 3.875 5.250 . 0 0 "[ . 1 ]" 1
84 1 10 LEU H 1 10 LEU HA 2.900 . 3.200 2.807 2.777 2.883 . 0 0 "[ . 1 ]" 1
85 1 10 LEU H 1 10 LEU QB 3.000 . 3.300 2.368 2.206 2.604 . 0 0 "[ . 1 ]" 1
86 1 10 LEU H 1 10 LEU HG 4.500 . 4.800 2.824 2.047 4.403 . 0 0 "[ . 1 ]" 1
87 1 10 LEU H 1 11 LEU H 3.000 . 4.500 2.694 2.381 3.191 . 0 0 "[ . 1 ]" 1
88 1 10 LEU QB 1 11 LEU H 4.000 . 4.300 3.225 1.985 3.591 . 0 0 "[ . 1 ]" 1
89 1 10 LEU HG 1 11 LEU H 4.000 . 4.300 2.635 2.095 4.308 0.008 11 0 "[ . 1 ]" 1
90 1 10 LEU QD 1 11 LEU H 5.500 . 6.500 2.993 2.463 3.951 . 0 0 "[ . 1 ]" 1
91 1 10 LEU H 1 12 LEU H 4.000 . 4.500 4.117 3.730 4.495 . 0 0 "[ . 1 ]" 1
92 1 11 LEU H 1 11 LEU HA 2.900 . 3.200 2.843 2.783 2.909 . 0 0 "[ . 1 ]" 1
93 1 11 LEU H 1 11 LEU QB 3.500 . 3.800 2.190 2.054 2.428 . 0 0 "[ . 1 ]" 1
94 1 11 LEU H 1 12 LEU H 3.000 . 3.300 2.535 2.280 2.758 . 0 0 "[ . 1 ]" 1
95 1 11 LEU QB 1 12 LEU H 4.000 . 4.300 2.831 2.443 3.584 . 0 0 "[ . 1 ]" 1
96 1 11 LEU H 1 13 THR H 4.500 . 4.800 4.094 3.628 4.458 . 0 0 "[ . 1 ]" 1
97 1 11 LEU HA 1 14 SER H 4.500 . 4.800 3.698 3.171 4.069 . 0 0 "[ . 1 ]" 1
98 1 12 LEU H 1 12 LEU HA 2.900 . 3.200 2.823 2.783 2.898 . 0 0 "[ . 1 ]" 1
99 1 12 LEU H 1 12 LEU HG 4.100 . 4.400 4.114 3.257 4.421 0.021 11 0 "[ . 1 ]" 1
100 1 12 LEU H 1 13 THR H 3.000 . 3.300 2.600 2.320 2.812 . 0 0 "[ . 1 ]" 1
101 1 12 LEU HA 1 13 THR H 3.600 . 3.900 3.498 3.480 3.565 . 0 0 "[ . 1 ]" 1
102 1 12 LEU QB 1 13 THR H 4.000 . 4.300 2.775 2.359 2.872 . 0 0 "[ . 1 ]" 1
103 1 12 LEU HG 1 13 THR H 5.300 . 5.600 4.536 3.842 5.181 . 0 0 "[ . 1 ]" 1
104 1 12 LEU QD 1 13 THR H 6.000 . 6.800 3.903 3.779 4.237 . 0 0 "[ . 1 ]" 1
105 1 12 LEU H 1 14 SER H 4.000 . 4.300 4.165 3.907 4.307 0.007 6 0 "[ . 1 ]" 1
106 1 12 LEU HA 1 15 GLU H 4.000 . 4.300 3.578 2.937 4.000 . 0 0 "[ . 1 ]" 1
107 1 12 LEU HG 1 16 ILE H 5.500 . 6.000 5.031 4.478 5.555 . 0 0 "[ . 1 ]" 1
108 1 12 LEU HA 1 15 GLU QB 4.500 . 4.800 3.471 1.991 4.803 0.003 7 0 "[ . 1 ]" 1
109 1 12 LEU QB 1 15 GLU QB 5.600 . 6.600 5.216 3.817 6.416 . 0 0 "[ . 1 ]" 1
110 1 12 LEU HA 1 15 GLU HG2 5.000 . 5.300 3.552 2.272 5.302 0.002 6 0 "[ . 1 ]" 1
111 1 12 LEU QD 1 15 GLU H 6.500 . 6.800 5.137 4.471 5.503 . 0 0 "[ . 1 ]" 1
112 1 12 LEU QD 1 15 GLU QB 6.500 . 7.500 4.574 3.078 5.735 . 0 0 "[ . 1 ]" 1
113 1 12 LEU QD 1 15 GLU HG3 8.000 . 8.500 4.559 3.410 6.487 . 0 0 "[ . 1 ]" 1
114 1 12 LEU QD 1 15 GLU HG2 6.500 . 7.500 4.876 3.384 6.490 . 0 0 "[ . 1 ]" 1
115 1 12 LEU HA 1 16 ILE HB 5.000 . 5.300 4.982 4.270 5.304 0.004 12 0 "[ . 1 ]" 1
116 1 12 LEU QB 1 16 ILE H 6.000 . 6.800 5.099 3.876 5.910 . 0 0 "[ . 1 ]" 1
117 1 13 THR H 1 13 THR HA 2.900 . 3.200 2.866 2.778 2.928 . 0 0 "[ . 1 ]" 1
118 1 13 THR H 1 13 THR HB 2.500 . 2.800 2.598 2.459 2.802 0.002 7 0 "[ . 1 ]" 1
119 1 13 THR H 1 13 THR MG 4.500 . 4.800 3.432 2.019 3.811 . 0 0 "[ . 1 ]" 1
120 1 13 THR H 1 14 SER H 3.000 . 3.300 2.678 2.342 2.816 . 0 0 "[ . 1 ]" 1
121 1 13 THR MG 1 14 SER H 4.600 . 4.900 3.650 1.926 4.218 . 0 0 "[ . 1 ]" 1
122 1 13 THR MG 1 14 SER HB3 5.500 . 5.800 4.839 3.496 5.758 . 0 0 "[ . 1 ]" 1
123 1 13 THR MG 1 14 SER HB2 6.500 . 6.800 4.818 2.955 5.932 . 0 0 "[ . 1 ]" 1
124 1 13 THR HA 1 16 ILE MD 5.200 . 5.500 4.240 2.538 5.502 0.002 4 0 "[ . 1 ]" 1
125 1 13 THR MG 1 16 ILE HB 6.000 . 7.000 5.193 4.386 6.422 . 0 0 "[ . 1 ]" 1
126 1 13 THR MG 1 17 ASP H 5.500 . 6.000 5.133 3.671 5.942 . 0 0 "[ . 1 ]" 1
127 1 13 THR MG 1 17 ASP HB2 5.500 . 6.500 3.921 2.538 5.108 . 0 0 "[ . 1 ]" 1
128 1 14 SER HA 1 17 ASP HB3 4.500 . 5.000 3.292 2.833 3.881 . 0 0 "[ . 1 ]" 1
129 1 14 SER HA 1 17 ASP HB2 3.600 . 4.100 3.319 2.314 4.103 0.003 8 0 "[ . 1 ]" 1
130 1 15 GLU H 1 15 GLU QB 3.600 . 3.900 2.456 2.173 2.673 . 0 0 "[ . 1 ]" 1
131 1 15 GLU H 1 15 GLU HG3 4.000 . 4.300 3.227 2.042 3.825 . 0 0 "[ . 1 ]" 1
132 1 15 GLU H 1 15 GLU HG2 3.100 . 3.400 2.439 2.033 3.032 . 0 0 "[ . 1 ]" 1
133 1 15 GLU QB 1 17 ASP H 5.300 . 5.600 4.636 4.317 5.198 . 0 0 "[ . 1 ]" 1
134 1 15 GLU HA 1 18 LEU H 5.000 . 5.300 4.621 3.880 5.306 0.006 3 0 "[ . 1 ]" 1
135 1 15 GLU HA 1 18 LEU QD 6.200 . 6.500 3.462 2.338 5.718 . 0 0 "[ . 1 ]" 1
136 1 15 GLU QB 1 18 LEU H 6.500 . 8.000 5.490 4.867 6.155 . 0 0 "[ . 1 ]" 1
137 1 16 ILE H 1 16 ILE HA 2.900 . 3.200 2.884 2.791 2.940 . 0 0 "[ . 1 ]" 1
138 1 16 ILE H 1 16 ILE HB 4.000 . 4.300 2.626 2.591 2.674 . 0 0 "[ . 1 ]" 1
139 1 16 ILE H 1 16 ILE QG 4.500 . 5.800 2.312 1.973 4.086 . 0 0 "[ . 1 ]" 1
140 1 16 ILE H 1 17 ASP H 3.000 . 3.300 2.521 2.180 2.701 . 0 0 "[ . 1 ]" 1
141 1 16 ILE HA 1 17 ASP H 3.600 . 3.900 3.338 3.141 3.528 . 0 0 "[ . 1 ]" 1
142 1 16 ILE HB 1 17 ASP H 3.500 . 3.800 3.384 2.667 3.836 0.036 8 0 "[ . 1 ]" 1
143 1 16 ILE HA 1 18 LEU H 5.000 . 5.300 3.470 3.234 3.745 . 0 0 "[ . 1 ]" 1
144 1 16 ILE HB 1 18 LEU H 6.500 2.800 6.800 5.054 4.825 5.459 . 0 0 "[ . 1 ]" 1
145 1 17 ASP H 1 17 ASP HA 2.900 . 3.200 2.926 2.918 2.937 . 0 0 "[ . 1 ]" 1
146 1 17 ASP H 1 17 ASP HB3 2.600 . 2.900 2.925 2.922 2.928 0.028 13 0 "[ . 1 ]" 1
147 1 17 ASP H 1 17 ASP HB2 2.600 . 2.900 2.407 2.345 2.498 . 0 0 "[ . 1 ]" 1
148 1 17 ASP H 1 18 LEU H 3.000 . 3.300 2.733 2.629 2.816 . 0 0 "[ . 1 ]" 1
149 1 17 ASP HA 1 18 LEU H 2.600 . 2.900 2.938 2.923 2.946 0.046 2 0 "[ . 1 ]" 1
150 1 17 ASP HB3 1 18 LEU H 4.000 . 4.300 4.043 4.032 4.059 . 0 0 "[ . 1 ]" 1
151 1 17 ASP HB2 1 18 LEU H 4.000 . 4.300 4.360 4.356 4.367 0.067 5 0 "[ . 1 ]" 1
152 1 17 ASP HA 1 19 PRO HD3 5.500 . 5.800 5.046 4.676 5.359 . 0 0 "[ . 1 ]" 1
153 1 17 ASP HA 1 19 PRO HD2 3.700 . 4.500 3.315 3.059 3.622 . 0 0 "[ . 1 ]" 1
154 1 17 ASP HA 1 20 VAL H 4.200 . 5.200 3.696 3.549 3.928 . 0 0 "[ . 1 ]" 1
155 1 18 LEU H 1 18 LEU HA 2.900 . 3.200 2.848 2.808 2.893 . 0 0 "[ . 1 ]" 1
156 1 18 LEU H 1 19 PRO HD3 3.500 . 3.800 3.013 2.463 3.210 . 0 0 "[ . 1 ]" 1
157 1 18 LEU H 1 19 PRO HD2 3.000 . 3.300 1.972 1.929 2.035 . 0 0 "[ . 1 ]" 1
158 1 18 LEU QB 1 19 PRO HD3 4.200 . 4.500 1.911 1.845 1.946 . 0 0 "[ . 1 ]" 1
159 1 18 LEU QB 1 19 PRO HD2 4.200 . 4.500 2.604 2.349 3.136 . 0 0 "[ . 1 ]" 1
160 1 18 LEU HG 1 19 PRO HD3 3.900 . 4.200 3.484 2.579 4.225 0.025 4 0 "[ . 1 ]" 1
161 1 18 LEU QD 1 19 PRO HD3 6.500 . 6.800 3.060 2.160 3.669 . 0 0 "[ . 1 ]" 1
162 1 18 LEU HA 1 20 VAL H 6.500 . 6.800 5.120 5.021 5.231 . 0 0 "[ . 1 ]" 1
163 1 18 LEU QB 1 20 VAL H 6.000 . 6.300 4.816 4.621 4.901 . 0 0 "[ . 1 ]" 1
164 1 18 LEU HG 1 20 VAL H 8.000 . 8.300 6.115 5.374 7.413 . 0 0 "[ . 1 ]" 1
165 1 18 LEU QD 1 22 ARG QD 6.500 . 7.500 6.528 5.097 7.503 0.003 5 0 "[ . 1 ]" 1
166 1 19 PRO HA 1 20 VAL H 3.600 . 3.900 3.568 3.559 3.574 . 0 0 "[ . 1 ]" 1
167 1 19 PRO HB3 1 20 VAL H 3.500 . 3.800 3.824 3.807 3.855 0.055 14 0 "[ . 1 ]" 1
168 1 19 PRO HB2 1 20 VAL H 4.000 . 4.300 2.740 2.663 2.919 . 0 0 "[ . 1 ]" 1
169 1 19 PRO HD3 1 20 VAL H 3.800 . 4.100 3.940 3.673 4.041 . 0 0 "[ . 1 ]" 1
170 1 19 PRO HD2 1 20 VAL H 3.200 . 3.500 2.871 2.383 3.066 . 0 0 "[ . 1 ]" 1
171 1 19 PRO HB3 1 21 LYS H 5.500 . 5.800 4.874 3.868 5.613 . 0 0 "[ . 1 ]" 1
172 1 20 VAL H 1 20 VAL HA 2.900 . 3.200 2.545 2.276 2.919 . 0 0 "[ . 1 ]" 1
173 1 20 VAL H 1 21 LYS H 3.000 . 3.300 2.767 2.558 3.332 0.032 11 0 "[ . 1 ]" 1
174 1 20 VAL HB 1 21 LYS H 3.800 . 4.100 3.876 2.853 4.126 0.026 11 0 "[ . 1 ]" 1
175 1 20 VAL QG 1 21 LYS H 5.400 . 5.700 3.376 2.204 3.753 . 0 0 "[ . 1 ]" 1
176 1 21 LYS H 1 21 LYS HA 2.900 . 3.200 2.676 2.271 2.948 . 0 0 "[ . 1 ]" 1
177 1 22 ARG QD 1 23 ARG H 5.500 . 5.800 4.320 2.124 5.659 . 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 10
_Distance_constraint_stats_list.Viol_count 46
_Distance_constraint_stats_list.Viol_total 15.594
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0148
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0080
_Distance_constraint_stats_list.Viol_average_violations_only 0.0242
_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 PRO 0.611 0.052 1 0 "[ . 1 ]"
1 4 ARG 0.372 0.038 12 0 "[ . 1 ]"
1 5 GLY 0.116 0.015 1 0 "[ . 1 ]"
1 6 PHE 0.009 0.009 11 0 "[ . 1 ]"
1 7 SER 0.611 0.052 1 0 "[ . 1 ]"
1 8 CYS 0.372 0.038 12 0 "[ . 1 ]"
1 9 LEU 0.116 0.015 1 0 "[ . 1 ]"
1 10 LEU 0.009 0.009 11 0 "[ . 1 ]"
1 11 LEU 0.005 0.002 4 0 "[ . 1 ]"
1 15 GLU 0.005 0.002 4 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 3 PRO O 1 7 SER N 2.800 2.400 3.300 3.251 3.236 3.267 . 0 0 "[ . 1 ]" 2
2 1 4 ARG O 1 8 CYS N 2.800 2.400 3.300 3.152 3.103 3.209 . 0 0 "[ . 1 ]" 2
3 1 5 GLY O 1 9 LEU N 2.800 2.400 3.300 3.161 3.074 3.259 . 0 0 "[ . 1 ]" 2
4 1 6 PHE O 1 10 LEU N 2.800 2.400 3.300 2.977 2.747 3.192 . 0 0 "[ . 1 ]" 2
5 1 11 LEU O 1 15 GLU N 2.800 2.400 3.300 3.024 2.593 3.269 . 0 0 "[ . 1 ]" 2
6 1 3 PRO O 1 7 SER H 1.800 . 2.300 2.344 2.334 2.352 0.052 1 0 "[ . 1 ]" 2
7 1 4 ARG O 1 8 CYS H 1.800 . 2.300 2.327 2.316 2.338 0.038 12 0 "[ . 1 ]" 2
8 1 5 GLY O 1 9 LEU H 1.800 . 2.300 2.308 2.302 2.315 0.015 1 0 "[ . 1 ]" 2
9 1 6 PHE O 1 10 LEU H 1.800 . 2.300 2.090 1.925 2.309 0.009 11 0 "[ . 1 ]" 2
10 1 11 LEU O 1 15 GLU H 1.800 . 2.300 2.084 1.696 2.302 0.002 4 0 "[ . 1 ]" 2
stop_
save_
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