NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611912 |
2nal   |
25941 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nal
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 308
_Distance_constraint_stats_list.Viol_count 282
_Distance_constraint_stats_list.Viol_total 86.518
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0071
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0205
_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 ARG 0.046 0.018 6 0 "[ . 1 .]"
1 2 LEU 0.209 0.018 7 0 "[ . 1 .]"
1 3 PHE 0.024 0.009 12 0 "[ . 1 .]"
1 4 ASP 0.090 0.012 12 0 "[ . 1 .]"
1 5 LYS 0.131 0.014 6 0 "[ . 1 .]"
1 6 ILE 0.887 0.043 12 0 "[ . 1 .]"
1 7 ARG 3.339 0.075 8 0 "[ . 1 .]"
1 8 GLN 1.663 0.071 12 0 "[ . 1 .]"
1 9 VAL 1.634 0.075 8 0 "[ . 1 .]"
1 10 ILE 1.353 0.100 12 0 "[ . 1 .]"
1 11 ARG 0.663 0.028 13 0 "[ . 1 .]"
1 12 LYS 1.200 0.100 12 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 2 LEU H 1 2 LEU MD1 . . 4.170 3.973 3.887 4.006 . 0 0 "[ . 1 .]" 1
2 1 2 LEU H 1 2 LEU MD2 . . 4.000 1.967 1.867 2.109 . 0 0 "[ . 1 .]" 1
3 1 2 LEU H 1 2 LEU QB . . 3.360 2.582 2.365 2.686 . 0 0 "[ . 1 .]" 1
4 1 2 LEU H 1 2 LEU HG . . 3.630 3.096 2.730 3.648 0.018 7 0 "[ . 1 .]" 1
5 1 2 LEU QB 1 3 PHE H . . 3.910 3.724 3.635 3.847 . 0 0 "[ . 1 .]" 1
6 1 2 LEU HG 1 3 PHE H . . 3.740 2.949 2.429 3.746 0.006 10 0 "[ . 1 .]" 1
7 1 2 LEU MD1 1 3 PHE H . . 5.050 4.407 4.066 4.873 . 0 0 "[ . 1 .]" 1
8 1 3 PHE H 1 6 ILE MD . . 5.440 3.569 3.171 3.809 . 0 0 "[ . 1 .]" 1
9 1 2 LEU MD2 1 3 PHE H . . 4.380 2.827 2.038 3.291 . 0 0 "[ . 1 .]" 1
10 1 2 LEU HA 1 3 PHE H . . 3.510 3.361 3.235 3.438 . 0 0 "[ . 1 .]" 1
11 1 2 LEU HA 1 2 LEU HG . . 3.780 3.646 3.629 3.656 . 0 0 "[ . 1 .]" 1
12 1 1 ARG QD 1 2 LEU H . . 4.900 2.453 1.937 2.986 . 0 0 "[ . 1 .]" 1
13 1 1 ARG HB3 1 2 LEU H . . 3.960 2.940 2.689 3.349 . 0 0 "[ . 1 .]" 1
14 1 1 ARG QG 1 2 LEU H . . 4.400 3.884 3.735 4.371 . 0 0 "[ . 1 .]" 1
15 1 1 ARG HB3 1 3 PHE H . . 5.390 2.472 2.221 2.935 . 0 0 "[ . 1 .]" 1
16 1 1 ARG QG 1 3 PHE H . . 5.040 4.221 3.996 4.569 . 0 0 "[ . 1 .]" 1
17 1 1 ARG HB2 1 2 LEU H . . 4.420 4.157 4.014 4.376 . 0 0 "[ . 1 .]" 1
18 1 1 ARG QD 1 3 PHE H . . 3.830 2.614 2.360 2.928 . 0 0 "[ . 1 .]" 1
19 1 1 ARG HB2 1 3 PHE H . . 5.500 4.178 3.923 4.548 . 0 0 "[ . 1 .]" 1
20 1 1 ARG HA 1 2 LEU H . . 3.300 2.286 2.155 2.371 . 0 0 "[ . 1 .]" 1
21 1 1 ARG HA 1 3 PHE H . . 4.600 3.846 3.545 4.028 . 0 0 "[ . 1 .]" 1
22 1 3 PHE H 1 3 PHE HB2 . . 3.720 2.531 2.457 2.628 . 0 0 "[ . 1 .]" 1
23 1 3 PHE HB2 1 4 ASP H . . 3.650 2.590 2.394 2.755 . 0 0 "[ . 1 .]" 1
24 1 1 ARG QD 1 4 ASP H . . 4.020 2.432 2.098 2.692 . 0 0 "[ . 1 .]" 1
25 1 3 PHE HB3 1 4 ASP H . . 4.560 3.250 3.080 3.399 . 0 0 "[ . 1 .]" 1
26 1 4 ASP H 1 4 ASP HB2 . . 3.220 2.118 2.072 2.182 . 0 0 "[ . 1 .]" 1
27 1 4 ASP H 1 4 ASP HB3 . . 3.360 3.134 2.951 3.362 0.002 8 0 "[ . 1 .]" 1
28 1 12 LYS H 1 12 LYS QD . . 3.340 2.651 1.898 3.344 0.004 12 0 "[ . 1 .]" 1
29 1 1 ARG QG 1 4 ASP H . . 4.120 3.469 3.276 3.754 . 0 0 "[ . 1 .]" 1
30 1 1 ARG HB3 1 4 ASP H . . 4.110 2.214 2.120 2.556 . 0 0 "[ . 1 .]" 1
31 1 1 ARG HB2 1 4 ASP H . . 4.720 3.742 3.589 4.280 . 0 0 "[ . 1 .]" 1
32 1 4 ASP HB2 1 5 LYS H . . 3.700 3.287 2.950 3.533 . 0 0 "[ . 1 .]" 1
33 1 4 ASP HB3 1 5 LYS H . . 3.940 2.654 2.510 2.833 . 0 0 "[ . 1 .]" 1
34 1 5 LYS HA 1 5 LYS QE . . 4.340 3.330 2.408 4.004 . 0 0 "[ . 1 .]" 1
35 1 5 LYS HA 1 5 LYS QG . . 3.320 2.904 2.819 3.017 . 0 0 "[ . 1 .]" 1
36 1 5 LYS HA 1 5 LYS QD . . 3.370 2.003 1.971 2.191 . 0 0 "[ . 1 .]" 1
37 1 5 LYS H 1 5 LYS QB . . 3.090 2.457 2.365 2.562 . 0 0 "[ . 1 .]" 1
38 1 5 LYS H 1 5 LYS QG . . 3.230 2.164 1.965 2.342 . 0 0 "[ . 1 .]" 1
39 1 11 ARG H 1 11 ARG QG . . 3.650 2.932 2.903 2.952 . 0 0 "[ . 1 .]" 1
40 1 5 LYS H 1 5 LYS QD . . 3.990 3.386 3.070 3.728 . 0 0 "[ . 1 .]" 1
41 1 11 ARG H 1 12 LYS QD . . 4.480 3.994 3.228 4.500 0.020 15 0 "[ . 1 .]" 1
42 1 6 ILE H 1 6 ILE HG12 . . 4.060 4.023 4.018 4.027 . 0 0 "[ . 1 .]" 1
43 1 5 LYS QD 1 6 ILE H . . 5.120 4.888 4.727 5.049 . 0 0 "[ . 1 .]" 1
44 1 6 ILE H 1 6 ILE HB . . 3.050 2.489 2.484 2.493 . 0 0 "[ . 1 .]" 1
45 1 6 ILE HA 1 6 ILE HG12 . . 4.010 3.546 3.545 3.547 . 0 0 "[ . 1 .]" 1
46 1 6 ILE HA 1 6 ILE HG13 . . 4.010 2.335 2.332 2.339 . 0 0 "[ . 1 .]" 1
47 1 6 ILE HA 1 6 ILE MD . . 3.350 3.254 3.246 3.263 . 0 0 "[ . 1 .]" 1
48 1 6 ILE H 1 6 ILE MD . . 3.680 2.028 2.019 2.048 . 0 0 "[ . 1 .]" 1
49 1 6 ILE H 1 6 ILE HG13 . . 4.060 3.302 3.289 3.314 . 0 0 "[ . 1 .]" 1
50 1 6 ILE MD 1 7 ARG H . . 4.240 3.713 3.697 3.740 . 0 0 "[ . 1 .]" 1
51 1 7 ARG H 1 7 ARG HG2 . . 4.520 4.314 4.274 4.326 . 0 0 "[ . 1 .]" 1
52 1 6 ILE HB 1 7 ARG H . . 3.100 2.750 2.720 2.824 . 0 0 "[ . 1 .]" 1
53 1 7 ARG HA 1 7 ARG QD . . 3.700 2.567 2.453 2.906 . 0 0 "[ . 1 .]" 1
54 1 7 ARG HA 1 7 ARG HG2 . . 3.700 3.547 3.540 3.556 . 0 0 "[ . 1 .]" 1
55 1 7 ARG HA 1 7 ARG HG3 . . 3.700 2.280 2.259 2.312 . 0 0 "[ . 1 .]" 1
56 1 7 ARG H 1 7 ARG QD . . 4.230 2.652 2.429 2.713 . 0 0 "[ . 1 .]" 1
57 1 7 ARG H 1 7 ARG HB2 . . 3.440 2.088 2.084 2.099 . 0 0 "[ . 1 .]" 1
58 1 7 ARG H 1 7 ARG HG3 . . 4.520 4.105 4.079 4.145 . 0 0 "[ . 1 .]" 1
59 1 7 ARG HB3 1 8 GLN H . . 3.830 2.755 2.739 2.786 . 0 0 "[ . 1 .]" 1
60 1 7 ARG HB2 1 8 GLN H . . 4.140 2.938 2.897 2.954 . 0 0 "[ . 1 .]" 1
61 1 7 ARG HG2 1 8 GLN H . . 5.310 4.938 4.934 4.946 . 0 0 "[ . 1 .]" 1
62 1 7 ARG HG3 1 8 GLN H . . 5.310 4.795 4.785 4.816 . 0 0 "[ . 1 .]" 1
63 1 8 GLN H 1 10 ILE HG13 . . 5.500 4.718 4.705 4.766 . 0 0 "[ . 1 .]" 1
64 1 8 GLN H 1 8 GLN HB3 . . 4.040 2.327 2.323 2.338 . 0 0 "[ . 1 .]" 1
65 1 8 GLN HB3 1 9 VAL H . . 4.910 3.945 3.938 3.957 . 0 0 "[ . 1 .]" 1
66 1 8 GLN H 1 8 GLN HB2 . . 4.130 3.560 3.558 3.563 . 0 0 "[ . 1 .]" 1
67 1 8 GLN HB2 1 9 VAL H . . 5.500 4.090 4.085 4.096 . 0 0 "[ . 1 .]" 1
68 1 9 VAL H 1 9 VAL HB . . 3.410 2.161 2.157 2.174 . 0 0 "[ . 1 .]" 1
69 1 9 VAL HA 1 9 VAL MG1 . . 3.060 2.871 2.869 2.872 . 0 0 "[ . 1 .]" 1
70 1 9 VAL HA 1 9 VAL MG2 . . 3.010 2.147 2.144 2.148 . 0 0 "[ . 1 .]" 1
71 1 9 VAL H 1 9 VAL MG1 . . 3.440 3.294 3.283 3.297 . 0 0 "[ . 1 .]" 1
72 1 9 VAL H 1 9 VAL MG2 . . 3.740 3.286 3.280 3.311 . 0 0 "[ . 1 .]" 1
73 1 9 VAL HB 1 10 ILE H . . 3.690 3.236 3.223 3.253 . 0 0 "[ . 1 .]" 1
74 1 9 VAL MG1 1 10 ILE H . . 3.880 2.635 2.615 2.660 . 0 0 "[ . 1 .]" 1
75 1 10 ILE H 1 10 ILE MG . . 3.770 3.762 3.761 3.764 . 0 0 "[ . 1 .]" 1
76 1 10 ILE HA 1 10 ILE HG13 . . 3.610 3.209 3.176 3.220 . 0 0 "[ . 1 .]" 1
77 1 10 ILE HA 1 10 ILE HG12 . . 3.530 2.533 2.477 2.547 . 0 0 "[ . 1 .]" 1
78 1 10 ILE HA 1 10 ILE MG . . 3.250 2.340 2.315 2.388 . 0 0 "[ . 1 .]" 1
79 1 10 ILE HA 1 10 ILE MD . . 3.950 3.805 3.769 3.811 . 0 0 "[ . 1 .]" 1
80 1 10 ILE H 1 10 ILE MD . . 3.770 3.615 3.602 3.661 . 0 0 "[ . 1 .]" 1
81 1 10 ILE H 1 10 ILE HG12 . . 3.620 3.040 3.021 3.109 . 0 0 "[ . 1 .]" 1
82 1 10 ILE H 1 10 ILE HB . . 3.260 2.645 2.600 2.656 . 0 0 "[ . 1 .]" 1
83 1 10 ILE H 1 10 ILE HG13 . . 3.430 1.967 1.948 2.048 . 0 0 "[ . 1 .]" 1
84 1 10 ILE HG13 1 11 ARG H . . 4.040 3.931 3.906 4.013 . 0 0 "[ . 1 .]" 1
85 1 10 ILE MG 1 11 ARG H . . 3.480 3.269 3.140 3.308 . 0 0 "[ . 1 .]" 1
86 1 10 ILE MD 1 11 ARG H . . 4.420 4.284 4.258 4.333 . 0 0 "[ . 1 .]" 1
87 1 11 ARG HA 1 11 ARG HD3 . . 3.820 3.621 3.610 3.635 . 0 0 "[ . 1 .]" 1
88 1 11 ARG HA 1 11 ARG QG . . 3.210 3.016 2.969 3.026 . 0 0 "[ . 1 .]" 1
89 1 12 LYS H 1 12 LYS QG . . 4.100 3.428 1.838 4.047 . 0 0 "[ . 1 .]" 1
90 1 12 LYS HA 1 12 LYS QE . . 5.500 4.777 3.284 5.486 . 0 0 "[ . 1 .]" 1
91 1 12 LYS HA 1 12 LYS QG . . 3.750 2.828 2.134 3.435 . 0 0 "[ . 1 .]" 1
92 1 12 LYS HA 1 12 LYS QD . . 3.710 3.343 2.751 3.759 0.049 8 0 "[ . 1 .]" 1
93 1 3 PHE H 1 3 PHE QD . . 3.950 3.718 3.510 3.901 . 0 0 "[ . 1 .]" 1
94 1 3 PHE QD 1 7 ARG H . . 5.500 5.357 5.181 5.504 0.004 12 0 "[ . 1 .]" 1
95 1 7 ARG H 1 7 ARG HE . . 5.230 5.019 3.728 5.233 0.003 4 0 "[ . 1 .]" 1
96 1 11 ARG HA 1 11 ARG HD2 . . 4.370 2.039 2.004 2.084 . 0 0 "[ . 1 .]" 1
97 1 11 ARG HB2 1 11 ARG HE . . 4.370 3.924 3.509 4.233 . 0 0 "[ . 1 .]" 1
98 1 11 ARG HB3 1 11 ARG HE . . 4.370 2.408 1.933 2.769 . 0 0 "[ . 1 .]" 1
99 1 11 ARG HA 1 11 ARG HE . . 4.840 2.670 2.554 2.772 . 0 0 "[ . 1 .]" 1
100 1 11 ARG H 1 11 ARG HE . . 4.790 4.603 4.503 4.687 . 0 0 "[ . 1 .]" 1
101 1 3 PHE H 1 4 ASP HB2 . . 5.350 3.871 3.743 3.977 . 0 0 "[ . 1 .]" 1
102 1 3 PHE H 1 4 ASP HB3 . . 5.500 4.712 4.524 4.975 . 0 0 "[ . 1 .]" 1
103 1 4 ASP HB3 1 7 ARG H . . 5.500 5.122 5.046 5.207 . 0 0 "[ . 1 .]" 1
104 1 4 ASP HB2 1 7 ARG H . . 5.500 5.434 5.397 5.457 . 0 0 "[ . 1 .]" 1
105 1 4 ASP HB3 1 6 ILE H . . 5.500 4.806 4.776 4.852 . 0 0 "[ . 1 .]" 1
106 1 4 ASP HB2 1 6 ILE H . . 5.500 5.258 5.032 5.435 . 0 0 "[ . 1 .]" 1
107 1 4 ASP HA 1 7 ARG H . . 3.960 3.073 3.004 3.119 . 0 0 "[ . 1 .]" 1
108 1 5 LYS HA 1 7 ARG H . . 4.750 4.579 4.497 4.620 . 0 0 "[ . 1 .]" 1
109 1 3 PHE HA 1 6 ILE H . . 3.810 3.555 3.507 3.589 . 0 0 "[ . 1 .]" 1
110 1 4 ASP HA 1 8 GLN H . . 4.830 4.147 4.027 4.286 . 0 0 "[ . 1 .]" 1
111 1 6 ILE HA 1 9 VAL H . . 4.350 3.395 3.378 3.401 . 0 0 "[ . 1 .]" 1
112 1 7 ARG HA 1 9 VAL H . . 5.010 3.887 3.872 3.894 . 0 0 "[ . 1 .]" 1
113 1 6 ILE HA 1 8 GLN H . . 4.490 4.416 4.386 4.432 . 0 0 "[ . 1 .]" 1
114 1 7 ARG HA 1 10 ILE H . . 4.460 3.117 3.084 3.125 . 0 0 "[ . 1 .]" 1
115 1 5 LYS H 1 6 ILE HA . . 5.450 5.355 5.330 5.373 . 0 0 "[ . 1 .]" 1
116 1 7 ARG HA 1 11 ARG H . . 5.230 4.260 4.179 4.280 . 0 0 "[ . 1 .]" 1
117 1 7 ARG H 1 8 GLN HB3 . . 5.500 5.106 5.099 5.123 . 0 0 "[ . 1 .]" 1
118 1 4 ASP HA 1 7 ARG QD . . 3.850 2.817 2.643 2.879 . 0 0 "[ . 1 .]" 1
119 1 10 ILE HG13 1 10 ILE MG . . 3.320 3.194 3.184 3.200 . 0 0 "[ . 1 .]" 1
120 1 10 ILE HG12 1 10 ILE MG . . 3.150 2.415 2.377 2.454 . 0 0 "[ . 1 .]" 1
121 1 1 ARG QD 1 5 LYS H . . 5.500 4.067 3.833 4.255 . 0 0 "[ . 1 .]" 1
122 1 1 ARG HA 1 1 ARG QD . . 4.130 2.494 2.147 2.987 . 0 0 "[ . 1 .]" 1
123 1 2 LEU HA 1 3 PHE HA . . 4.890 4.500 4.460 4.524 . 0 0 "[ . 1 .]" 1
124 1 10 ILE HA 1 11 ARG HA . . 5.500 5.365 5.365 5.366 . 0 0 "[ . 1 .]" 1
125 1 4 ASP HA 1 5 LYS HA . . 5.500 4.849 4.833 4.861 . 0 0 "[ . 1 .]" 1
126 1 4 ASP HA 1 7 ARG HA . . 5.330 4.824 4.715 4.929 . 0 0 "[ . 1 .]" 1
127 1 5 LYS HA 1 6 ILE HA . . 5.370 4.649 4.647 4.652 . 0 0 "[ . 1 .]" 1
128 1 7 ARG HA 1 8 GLN HA . . 4.920 4.840 4.839 4.840 . 0 0 "[ . 1 .]" 1
129 1 6 ILE HA 1 7 ARG HA . . 5.490 4.894 4.892 4.899 . 0 0 "[ . 1 .]" 1
130 1 6 ILE H 1 7 ARG HA . . 5.500 4.912 4.889 4.922 . 0 0 "[ . 1 .]" 1
131 1 9 VAL H 1 10 ILE HA . . 5.090 4.986 4.952 4.998 . 0 0 "[ . 1 .]" 1
132 1 8 GLN HA 1 10 ILE H . . 4.470 4.324 4.316 4.339 . 0 0 "[ . 1 .]" 1
133 1 10 ILE HA 1 12 LYS H . . 4.470 4.230 3.905 4.297 . 0 0 "[ . 1 .]" 1
134 1 11 ARG H 1 11 ARG HD3 . . 4.330 4.176 4.142 4.280 . 0 0 "[ . 1 .]" 1
135 1 3 PHE HB3 1 7 ARG H . . 5.500 4.734 4.591 4.856 . 0 0 "[ . 1 .]" 1
136 1 7 ARG QD 1 8 GLN H . . 4.820 4.585 4.559 4.601 . 0 0 "[ . 1 .]" 1
137 1 4 ASP HB3 1 8 GLN H . . 5.500 5.420 5.282 5.501 0.001 6 0 "[ . 1 .]" 1
138 1 2 LEU HA 1 6 ILE H . . 5.500 5.439 5.283 5.513 0.013 5 0 "[ . 1 .]" 1
139 1 1 ARG HB2 1 1 ARG QD . . 3.420 3.282 3.244 3.338 . 0 0 "[ . 1 .]" 1
140 1 1 ARG HB3 1 1 ARG QD . . 3.380 2.198 2.088 2.350 . 0 0 "[ . 1 .]" 1
141 1 7 ARG QD 1 10 ILE MG . . 5.500 4.768 4.608 5.369 . 0 0 "[ . 1 .]" 1
142 1 5 LYS QE 1 5 LYS QG . . 3.110 2.219 1.971 2.821 . 0 0 "[ . 1 .]" 1
143 1 1 ARG QG 1 4 ASP HB2 . . 5.340 2.109 1.991 2.348 . 0 0 "[ . 1 .]" 1
144 1 5 LYS QB 1 5 LYS QE . . 4.130 2.715 1.960 3.740 . 0 0 "[ . 1 .]" 1
145 1 1 ARG HB3 1 4 ASP HB2 . . 4.120 2.499 2.191 2.735 . 0 0 "[ . 1 .]" 1
146 1 11 ARG HB2 1 11 ARG HD2 . . 3.960 3.699 3.686 3.717 . 0 0 "[ . 1 .]" 1
147 1 11 ARG HB3 1 11 ARG HD2 . . 3.960 3.182 3.144 3.241 . 0 0 "[ . 1 .]" 1
148 1 7 ARG HB2 1 7 ARG QD . . 3.410 2.158 2.128 2.186 . 0 0 "[ . 1 .]" 1
149 1 7 ARG HB3 1 7 ARG QD . . 3.400 3.277 3.271 3.290 . 0 0 "[ . 1 .]" 1
150 1 2 LEU H 1 3 PHE QD . . 5.200 4.611 4.361 4.871 . 0 0 "[ . 1 .]" 1
151 1 2 LEU H 1 3 PHE HA . . 5.500 4.933 4.891 5.104 . 0 0 "[ . 1 .]" 1
152 1 3 PHE HB3 1 6 ILE H . . 5.500 5.080 4.996 5.143 . 0 0 "[ . 1 .]" 1
153 1 6 ILE H 1 7 ARG QD . . 5.360 4.173 3.971 4.237 . 0 0 "[ . 1 .]" 1
154 1 1 ARG QD 1 2 LEU HA . . 5.220 4.916 4.601 5.238 0.018 6 0 "[ . 1 .]" 1
155 1 9 VAL HA 1 11 ARG HD3 . . 4.720 4.402 4.347 4.596 . 0 0 "[ . 1 .]" 1
156 1 8 GLN HA 1 11 ARG HD3 . . 4.600 3.578 3.521 3.782 . 0 0 "[ . 1 .]" 1
157 1 4 ASP HB3 1 5 LYS HA . . 5.180 3.829 3.794 3.886 . 0 0 "[ . 1 .]" 1
158 1 2 LEU H 1 3 PHE HB2 . . 5.500 4.231 4.099 4.357 . 0 0 "[ . 1 .]" 1
159 1 11 ARG H 1 11 ARG HD2 . . 4.900 2.749 2.714 2.910 . 0 0 "[ . 1 .]" 1
160 1 11 ARG HD2 1 12 LYS H . . 5.140 4.662 4.627 4.765 . 0 0 "[ . 1 .]" 1
161 1 3 PHE HA 1 3 PHE QD . . 3.070 2.297 2.083 2.669 . 0 0 "[ . 1 .]" 1
162 1 10 ILE H 1 11 ARG HA . . 5.150 5.059 5.047 5.087 . 0 0 "[ . 1 .]" 1
163 1 7 ARG HA 1 7 ARG HE . . 5.490 4.892 2.847 5.125 . 0 0 "[ . 1 .]" 1
164 1 2 LEU H 1 3 PHE H . . 4.080 2.247 2.158 2.517 . 0 0 "[ . 1 .]" 1
165 1 3 PHE H 1 5 LYS H . . 5.070 3.397 3.215 3.526 . 0 0 "[ . 1 .]" 1
166 1 7 ARG HA 1 12 LYS H . . 5.500 5.547 5.542 5.558 0.058 13 0 "[ . 1 .]" 1
167 1 7 ARG H 1 10 ILE H . . 5.500 4.719 4.676 4.731 . 0 0 "[ . 1 .]" 1
168 1 6 ILE H 1 8 GLN H . . 4.860 4.273 4.250 4.334 . 0 0 "[ . 1 .]" 1
169 1 10 ILE H 1 12 LYS H . . 5.090 4.902 4.819 4.954 . 0 0 "[ . 1 .]" 1
170 1 9 VAL H 1 11 ARG H . . 4.660 4.461 4.446 4.509 . 0 0 "[ . 1 .]" 1
171 1 11 ARG HE 1 12 LYS H . . 5.500 5.493 5.458 5.528 0.028 13 0 "[ . 1 .]" 1
172 1 6 ILE HA 1 9 VAL MG1 . . 3.650 3.648 3.637 3.653 0.003 4 0 "[ . 1 .]" 1
173 1 6 ILE HA 1 9 VAL MG2 . . 4.130 3.849 3.828 3.908 . 0 0 "[ . 1 .]" 1
174 1 6 ILE HA 1 9 VAL HB . . 4.030 2.685 2.674 2.712 . 0 0 "[ . 1 .]" 1
175 1 8 GLN HB2 1 9 VAL MG2 . . 5.500 5.026 4.984 5.041 . 0 0 "[ . 1 .]" 1
176 1 8 GLN HB3 1 9 VAL MG2 . . 5.490 5.516 5.509 5.519 0.029 14 0 "[ . 1 .]" 1
177 1 7 ARG HA 1 9 VAL MG1 . . 5.420 4.805 4.796 4.832 . 0 0 "[ . 1 .]" 1
178 1 4 ASP HB3 1 5 LYS QD . . 5.500 3.878 3.545 4.481 . 0 0 "[ . 1 .]" 1
179 1 4 ASP HB3 1 5 LYS QG . . 4.950 3.607 3.467 3.809 . 0 0 "[ . 1 .]" 1
180 1 1 ARG QG 1 4 ASP HB3 . . 5.080 2.531 2.038 3.171 . 0 0 "[ . 1 .]" 1
181 1 4 ASP HB3 1 5 LYS QB . . 4.960 4.696 4.610 4.863 . 0 0 "[ . 1 .]" 1
182 1 1 ARG HB3 1 4 ASP HB3 . . 4.920 2.792 2.276 3.357 . 0 0 "[ . 1 .]" 1
183 1 7 ARG HB3 1 8 GLN HB2 . . 5.500 5.539 5.528 5.571 0.071 12 0 "[ . 1 .]" 1
184 1 7 ARG HB3 1 8 GLN HB3 . . 5.250 4.374 4.357 4.408 . 0 0 "[ . 1 .]" 1
185 1 7 ARG HA 1 9 VAL HB . . 5.500 5.199 5.186 5.246 . 0 0 "[ . 1 .]" 1
186 1 1 ARG HB2 1 4 ASP HB3 . . 5.500 2.601 2.258 3.099 . 0 0 "[ . 1 .]" 1
187 1 1 ARG HB2 1 4 ASP HB2 . . 5.500 3.129 2.627 3.858 . 0 0 "[ . 1 .]" 1
188 1 1 ARG HB2 1 5 LYS QE . . 5.500 4.012 1.996 4.965 . 0 0 "[ . 1 .]" 1
189 1 7 ARG HA 1 10 ILE HG12 . . 4.050 3.724 3.715 3.764 . 0 0 "[ . 1 .]" 1
190 1 6 ILE HA 1 10 ILE HG12 . . 5.500 5.494 5.476 5.517 0.017 12 0 "[ . 1 .]" 1
191 1 6 ILE HA 1 10 ILE HG13 . . 4.590 4.539 4.482 4.552 . 0 0 "[ . 1 .]" 1
192 1 6 ILE HA 1 7 ARG QD . . 5.500 5.510 5.506 5.523 0.023 12 0 "[ . 1 .]" 1
193 1 9 VAL HB 1 10 ILE HG12 . . 5.340 4.938 4.904 5.035 . 0 0 "[ . 1 .]" 1
194 1 1 ARG HB2 1 5 LYS QD . . 4.670 3.163 3.023 3.399 . 0 0 "[ . 1 .]" 1
195 1 1 ARG HB2 1 5 LYS QG . . 4.340 2.019 1.990 2.092 . 0 0 "[ . 1 .]" 1
196 1 1 ARG HB2 1 5 LYS QB . . 4.130 3.967 3.829 4.129 . 0 0 "[ . 1 .]" 1
197 1 9 VAL HB 1 10 ILE HG13 . . 5.320 4.186 4.169 4.266 . 0 0 "[ . 1 .]" 1
198 1 9 VAL HB 1 11 ARG QG . . 5.500 5.485 5.476 5.505 0.005 13 0 "[ . 1 .]" 1
199 1 4 ASP HB3 1 7 ARG QD . . 5.500 5.486 5.225 5.506 0.006 4 0 "[ . 1 .]" 1
200 1 1 ARG QD 1 2 LEU HG . . 5.030 4.266 3.684 5.030 0.000 14 0 "[ . 1 .]" 1
201 1 2 LEU HG 1 3 PHE HB3 . . 5.500 4.606 4.401 4.985 . 0 0 "[ . 1 .]" 1
202 1 2 LEU HG 1 3 PHE HB2 . . 4.690 3.382 2.937 4.045 . 0 0 "[ . 1 .]" 1
203 1 3 PHE HB3 1 6 ILE HB . . 5.130 4.785 4.697 4.873 . 0 0 "[ . 1 .]" 1
204 1 1 ARG HB3 1 3 PHE HB2 . . 4.990 4.328 3.946 4.791 . 0 0 "[ . 1 .]" 1
205 1 1 ARG QD 1 4 ASP HB3 . . 5.500 3.732 3.229 4.401 . 0 0 "[ . 1 .]" 1
206 1 1 ARG QD 1 4 ASP HB2 . . 5.500 2.508 2.114 2.875 . 0 0 "[ . 1 .]" 1
207 1 9 VAL MG1 1 10 ILE HB . . 4.810 4.495 4.488 4.500 . 0 0 "[ . 1 .]" 1
208 1 9 VAL MG1 1 10 ILE HG13 . . 4.670 3.176 3.164 3.233 . 0 0 "[ . 1 .]" 1
209 1 6 ILE HB 1 9 VAL MG1 . . 5.180 5.064 4.984 5.090 . 0 0 "[ . 1 .]" 1
210 1 9 VAL MG1 1 11 ARG QG . . 4.650 4.387 4.376 4.430 . 0 0 "[ . 1 .]" 1
211 1 6 ILE HB 1 6 ILE MD . . 3.270 2.193 2.183 2.196 . 0 0 "[ . 1 .]" 1
212 1 10 ILE HB 1 10 ILE MD . . 3.320 2.415 2.404 2.490 . 0 0 "[ . 1 .]" 1
213 1 1 ARG HB3 1 6 ILE MD . . 5.030 4.450 4.232 4.672 . 0 0 "[ . 1 .]" 1
214 1 6 ILE MD 1 9 VAL HB . . 5.500 5.507 5.500 5.519 0.019 13 0 "[ . 1 .]" 1
215 1 1 ARG HB2 1 6 ILE MD . . 5.500 5.235 5.108 5.485 . 0 0 "[ . 1 .]" 1
216 1 10 ILE MG 1 12 LYS QG . . 3.710 3.531 2.216 3.810 0.100 12 0 "[ . 1 .]" 1
217 1 10 ILE MG 1 12 LYS QD . . 4.660 2.623 1.995 3.815 . 0 0 "[ . 1 .]" 1
218 1 1 ARG HA 1 1 ARG HB3 . . 2.990 2.745 2.656 2.790 . 0 0 "[ . 1 .]" 1
219 1 1 ARG HB3 1 2 LEU HA . . 4.610 4.474 4.408 4.615 0.005 7 0 "[ . 1 .]" 1
220 1 7 ARG HA 1 10 ILE HB . . 3.850 2.964 2.835 2.995 . 0 0 "[ . 1 .]" 1
221 1 2 LEU MD2 1 3 PHE QD . . 3.480 2.829 2.105 3.343 . 0 0 "[ . 1 .]" 1
222 1 2 LEU MD1 1 3 PHE QD . . 4.050 3.056 2.270 3.748 . 0 0 "[ . 1 .]" 1
223 1 3 PHE QD 1 6 ILE MD . . 4.660 3.638 3.377 4.008 . 0 0 "[ . 1 .]" 1
224 1 2 LEU MD2 1 4 ASP HB2 . . 5.500 5.213 4.643 5.509 0.009 6 0 "[ . 1 .]" 1
225 1 5 LYS QE 1 6 ILE MD . . 5.500 5.124 4.730 5.508 0.008 8 0 "[ . 1 .]" 1
226 1 1 ARG HB3 1 5 LYS QD . . 4.350 4.350 4.339 4.364 0.014 6 0 "[ . 1 .]" 1
227 1 12 LYS HB2 1 12 LYS QD . . 3.370 2.692 2.118 3.461 0.091 14 0 "[ . 1 .]" 1
228 1 12 LYS HB3 1 12 LYS QD . . 3.370 2.768 2.049 3.304 . 0 0 "[ . 1 .]" 1
229 1 1 ARG HB3 1 5 LYS QG . . 3.470 2.755 2.459 2.872 . 0 0 "[ . 1 .]" 1
230 1 10 ILE MG 1 11 ARG HD2 . . 5.470 5.487 5.396 5.497 0.027 5 0 "[ . 1 .]" 1
231 1 10 ILE MG 1 11 ARG HA . . 4.660 4.378 4.215 4.440 . 0 0 "[ . 1 .]" 1
232 1 7 ARG HA 1 10 ILE MG . . 4.300 4.081 4.006 4.100 . 0 0 "[ . 1 .]" 1
233 1 7 ARG HA 1 10 ILE MD . . 3.670 2.264 2.233 2.292 . 0 0 "[ . 1 .]" 1
234 1 3 PHE HA 1 6 ILE MD . . 3.970 2.102 1.979 2.194 . 0 0 "[ . 1 .]" 1
235 1 5 LYS HA 1 6 ILE MD . . 4.480 4.257 4.251 4.265 . 0 0 "[ . 1 .]" 1
236 1 1 ARG HA 1 2 LEU MD2 . . 4.650 3.437 3.250 3.589 . 0 0 "[ . 1 .]" 1
237 1 7 ARG HA 1 10 ILE HA . . 5.280 5.053 4.991 5.069 . 0 0 "[ . 1 .]" 1
238 1 2 LEU H 1 4 ASP H . . 5.500 3.844 3.646 4.301 . 0 0 "[ . 1 .]" 1
239 1 3 PHE H 1 4 ASP H . . 3.580 2.077 2.002 2.208 . 0 0 "[ . 1 .]" 1
240 1 7 ARG H 1 9 VAL MG1 . . 5.380 5.452 5.446 5.455 0.075 8 0 "[ . 1 .]" 1
241 1 7 ARG H 1 10 ILE HG12 . . 5.500 5.548 5.540 5.553 0.053 13 0 "[ . 1 .]" 1
242 1 7 ARG H 1 8 GLN H . . 3.540 2.925 2.924 2.928 . 0 0 "[ . 1 .]" 1
243 1 6 ILE H 1 7 ARG H . . 3.720 2.288 2.277 2.295 . 0 0 "[ . 1 .]" 1
244 1 1 ARG HB2 1 5 LYS H . . 4.930 2.625 2.466 2.994 . 0 0 "[ . 1 .]" 1
245 1 10 ILE HG12 1 11 ARG H . . 4.830 4.709 4.702 4.723 . 0 0 "[ . 1 .]" 1
246 1 9 VAL MG1 1 11 ARG H . . 4.920 4.771 4.749 4.817 . 0 0 "[ . 1 .]" 1
247 1 10 ILE H 1 11 ARG H . . 3.610 2.865 2.851 2.905 . 0 0 "[ . 1 .]" 1
248 1 3 PHE QD 1 4 ASP H . . 4.510 4.395 4.280 4.486 . 0 0 "[ . 1 .]" 1
249 1 10 ILE HG12 1 12 LYS H . . 5.500 5.273 5.027 5.325 . 0 0 "[ . 1 .]" 1
250 1 10 ILE MG 1 12 LYS H . . 3.780 2.121 1.920 2.286 . 0 0 "[ . 1 .]" 1
251 1 2 LEU MD2 1 4 ASP H . . 4.730 4.140 3.387 4.563 . 0 0 "[ . 1 .]" 1
252 1 10 ILE MD 1 12 LYS H . . 5.120 4.258 4.207 4.339 . 0 0 "[ . 1 .]" 1
253 1 11 ARG HA 1 12 LYS H . . 3.150 2.933 2.906 3.060 . 0 0 "[ . 1 .]" 1
254 1 1 ARG HA 1 4 ASP H . . 5.030 4.597 4.242 4.780 . 0 0 "[ . 1 .]" 1
255 1 1 ARG HB3 1 6 ILE H . . 4.940 4.621 4.493 4.734 . 0 0 "[ . 1 .]" 1
256 1 9 VAL H 1 10 ILE HG12 . . 5.000 4.976 4.952 5.023 0.023 13 0 "[ . 1 .]" 1
257 1 9 VAL H 1 10 ILE HG13 . . 4.510 3.620 3.602 3.673 . 0 0 "[ . 1 .]" 1
258 1 9 VAL H 1 11 ARG QG . . 4.850 4.630 4.611 4.642 . 0 0 "[ . 1 .]" 1
259 1 9 VAL H 1 10 ILE HB . . 5.030 4.729 4.650 4.750 . 0 0 "[ . 1 .]" 1
260 1 7 ARG HB2 1 9 VAL H . . 5.200 5.004 4.977 5.012 . 0 0 "[ . 1 .]" 1
261 1 7 ARG HB3 1 10 ILE H . . 5.100 4.943 4.926 4.954 . 0 0 "[ . 1 .]" 1
262 1 2 LEU HA 1 3 PHE QD . . 5.500 5.423 5.327 5.509 0.009 12 0 "[ . 1 .]" 1
263 1 7 ARG HB3 1 7 ARG HE . . 5.010 4.762 4.299 4.907 . 0 0 "[ . 1 .]" 1
264 1 7 ARG HB2 1 7 ARG HE . . 4.070 3.987 3.758 4.073 0.003 12 0 "[ . 1 .]" 1
265 1 2 LEU QB 1 2 LEU MD1 . . 2.800 2.046 1.946 2.098 . 0 0 "[ . 1 .]" 1
266 1 8 GLN HB2 1 11 ARG QG . . 5.240 5.256 5.253 5.264 0.024 13 0 "[ . 1 .]" 1
267 1 2 LEU HG 1 3 PHE HA . . 4.480 3.862 3.711 4.009 . 0 0 "[ . 1 .]" 1
268 1 11 ARG HA 1 12 LYS QD . . 4.820 3.990 3.489 4.429 . 0 0 "[ . 1 .]" 1
269 1 2 LEU HA 1 5 LYS QB . . 4.070 4.015 3.899 4.075 0.005 8 0 "[ . 1 .]" 1
270 1 4 ASP HA 1 7 ARG HB2 . . 4.010 2.045 1.996 2.165 . 0 0 "[ . 1 .]" 1
271 1 6 ILE HA 1 7 ARG HB2 . . 5.500 5.484 5.462 5.492 . 0 0 "[ . 1 .]" 1
272 1 8 GLN H 1 9 VAL HA . . 5.500 5.344 5.342 5.346 . 0 0 "[ . 1 .]" 1
273 1 11 ARG H 1 12 LYS HA . . 5.440 5.194 4.931 5.298 . 0 0 "[ . 1 .]" 1
274 1 3 PHE HB3 1 7 ARG HE . . 4.390 3.257 2.630 4.223 . 0 0 "[ . 1 .]" 1
275 1 4 ASP HA 1 7 ARG HE . . 5.020 4.258 3.696 5.032 0.012 12 0 "[ . 1 .]" 1
276 1 9 VAL MG1 1 10 ILE HA . . 4.050 2.844 2.836 2.849 . 0 0 "[ . 1 .]" 1
277 1 2 LEU HA 1 2 LEU MD2 . . 4.000 3.677 3.569 3.743 . 0 0 "[ . 1 .]" 1
278 1 2 LEU HA 1 2 LEU MD1 . . 4.540 4.035 3.999 4.093 . 0 0 "[ . 1 .]" 1
279 1 2 LEU HA 1 6 ILE MD . . 4.740 3.193 2.806 3.410 . 0 0 "[ . 1 .]" 1
280 1 8 GLN H 1 9 VAL HB . . 4.780 4.646 4.643 4.652 . 0 0 "[ . 1 .]" 1
281 1 2 LEU HA 1 4 ASP H . . 5.500 5.219 5.096 5.379 . 0 0 "[ . 1 .]" 1
282 1 6 ILE HA 1 10 ILE H . . 5.140 4.619 4.578 4.634 . 0 0 "[ . 1 .]" 1
283 1 3 PHE HA 1 6 ILE QG . . 5.280 4.120 3.955 4.241 . 0 0 "[ . 1 .]" 1
284 1 5 LYS H 1 6 ILE QG . . 5.340 5.191 5.119 5.233 . 0 0 "[ . 1 .]" 1
285 1 5 LYS HA 1 6 ILE QG . . 5.340 5.346 5.341 5.352 0.012 12 0 "[ . 1 .]" 1
286 1 6 ILE H 1 6 ILE QG . . 3.340 3.158 3.148 3.168 . 0 0 "[ . 1 .]" 1
287 1 6 ILE HA 1 6 ILE QG . . 3.390 2.305 2.302 2.309 . 0 0 "[ . 1 .]" 1
288 1 6 ILE HA 1 8 GLN QG . . 4.430 3.724 3.688 3.747 . 0 0 "[ . 1 .]" 1
289 1 6 ILE QG 1 7 ARG H . . 4.680 4.430 4.415 4.458 . 0 0 "[ . 1 .]" 1
290 1 6 ILE MD 1 8 GLN QG . . 5.340 5.367 5.361 5.383 0.043 12 0 "[ . 1 .]" 1
291 1 7 ARG H 1 7 ARG QG . . 3.920 3.742 3.714 3.761 . 0 0 "[ . 1 .]" 1
292 1 7 ARG H 1 8 GLN QG . . 4.970 4.317 4.296 4.328 . 0 0 "[ . 1 .]" 1
293 1 7 ARG HA 1 7 ARG QG . . 3.240 2.254 2.234 2.284 . 0 0 "[ . 1 .]" 1
294 1 7 ARG HA 1 8 GLN QG . . 5.340 5.215 5.206 5.221 . 0 0 "[ . 1 .]" 1
295 1 7 ARG HB3 1 7 ARG QG . . 2.490 2.159 2.157 2.161 . 0 0 "[ . 1 .]" 1
296 1 7 ARG HE 1 7 ARG QG . . 3.280 2.684 2.105 2.926 . 0 0 "[ . 1 .]" 1
297 1 8 GLN H 1 8 GLN QG . . 2.960 2.482 2.462 2.492 . 0 0 "[ . 1 .]" 1
298 1 8 GLN QG 1 9 VAL H . . 3.430 2.414 2.405 2.425 . 0 0 "[ . 1 .]" 1
299 1 8 GLN QG 1 9 VAL HA . . 3.810 3.210 3.200 3.239 . 0 0 "[ . 1 .]" 1
300 1 8 GLN QG 1 9 VAL MG1 . . 4.720 4.438 4.420 4.444 . 0 0 "[ . 1 .]" 1
301 1 8 GLN QG 1 9 VAL MG2 . . 3.680 2.860 2.840 2.866 . 0 0 "[ . 1 .]" 1
302 1 8 GLN QG 1 10 ILE H . . 4.410 4.411 4.397 4.416 0.006 15 0 "[ . 1 .]" 1
303 1 8 GLN QG 1 11 ARG HD3 . . 5.340 4.923 4.858 5.203 . 0 0 "[ . 1 .]" 1
304 1 10 ILE MG 1 12 LYS QB . . 3.790 2.093 1.902 3.871 0.081 13 0 "[ . 1 .]" 1
305 1 11 ARG QB 1 11 ARG HD2 . . 3.450 3.006 2.981 3.050 . 0 0 "[ . 1 .]" 1
306 1 11 ARG QB 1 11 ARG HE . . 3.620 2.386 1.924 2.734 . 0 0 "[ . 1 .]" 1
307 1 12 LYS H 1 12 LYS QB . . 3.040 2.497 2.182 2.933 . 0 0 "[ . 1 .]" 1
308 1 12 LYS QB 1 12 LYS QD . . 2.750 2.159 2.029 2.771 0.021 14 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 8
_Distance_constraint_stats_list.Viol_count 119
_Distance_constraint_stats_list.Viol_total 333.463
_Distance_constraint_stats_list.Viol_max 0.404
_Distance_constraint_stats_list.Viol_rms 0.1328
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1853
_Distance_constraint_stats_list.Viol_average_violations_only 0.1868
_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 PHE 10.110 0.404 1 0 "[ . 1 .]"
1 6 ILE 19.859 0.404 1 0 "[ . 1 .]"
1 7 ARG 2.372 0.208 12 0 "[ . 1 .]"
1 9 VAL 2.178 0.140 5 0 "[ . 1 .]"
1 10 ILE 9.943 0.387 15 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 PHE O 1 7 ARG H . . 1.800 1.878 1.842 2.008 0.208 12 0 "[ . 1 .]" 2
2 1 3 PHE O 1 7 ARG N . . 2.700 2.780 2.749 2.885 0.185 12 0 "[ . 1 .]" 2
3 1 3 PHE O 1 6 ILE H . . 1.800 2.127 1.996 2.204 0.404 1 0 "[ . 1 .]" 2
4 1 3 PHE O 1 6 ILE N . . 2.700 2.889 2.767 2.965 0.265 4 0 "[ . 1 .]" 2
5 1 6 ILE O 1 9 VAL H . . 1.800 1.935 1.913 1.940 0.140 5 0 "[ . 1 .]" 2
6 1 6 ILE O 1 9 VAL N . . 2.700 2.710 2.696 2.713 0.013 11 0 "[ . 1 .]" 2
7 1 6 ILE O 1 10 ILE H . . 1.800 2.170 2.117 2.187 0.387 15 0 "[ . 1 .]" 2
8 1 6 ILE O 1 10 ILE N . . 2.700 2.992 2.937 3.007 0.307 15 0 "[ . 1 .]" 2
stop_
save_
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