NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
603223 |
2nav   |
25948 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nav
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 312
_Distance_constraint_stats_list.Viol_count 488
_Distance_constraint_stats_list.Viol_total 448.583
_Distance_constraint_stats_list.Viol_max 0.293
_Distance_constraint_stats_list.Viol_rms 0.0169
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0036
_Distance_constraint_stats_list.Viol_average_violations_only 0.0460
_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 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLU 0.105 0.092 11 0 "[ . 1 . 2]"
1 4 GLY 0.138 0.092 11 0 "[ . 1 . 2]"
1 5 THR 1.344 0.113 17 0 "[ . 1 . 2]"
1 6 PHE 2.670 0.140 17 0 "[ . 1 . 2]"
1 7 THR 1.731 0.140 17 0 "[ . 1 . 2]"
1 8 SER 0.959 0.110 18 0 "[ . 1 . 2]"
1 9 ASP 2.605 0.162 7 0 "[ . 1 . 2]"
1 10 CYS 0.206 0.036 11 0 "[ . 1 . 2]"
1 11 SER 1.525 0.162 7 0 "[ . 1 . 2]"
1 12 LYS 3.180 0.180 14 0 "[ . 1 . 2]"
1 13 GLN 4.634 0.230 6 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 GLU 0.429 0.068 4 0 "[ . 1 . 2]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ILE 1.539 0.117 1 0 "[ . 1 . 2]"
1 19 GLY 0.065 0.024 19 0 "[ . 1 . 2]"
1 20 HIS 1.824 0.101 5 0 "[ . 1 . 2]"
1 21 LYS 2.617 0.138 8 0 "[ . 1 . 2]"
1 22 TYR 8.185 0.160 14 0 "[ . 1 . 2]"
1 23 PRO 2.539 0.100 2 0 "[ . 1 . 2]"
1 24 PHE 2.169 0.100 2 0 "[ . 1 . 2]"
1 25 CYS 0.170 0.063 12 0 "[ . 1 . 2]"
1 26 HIS 0.410 0.098 3 0 "[ . 1 . 2]"
1 27 CYS 0.680 0.293 15 0 "[ . 1 . 2]"
1 28 ARG 1.163 0.293 15 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 1 HIS QB 1 2 GLY H 4.400 . 4.400 2.722 1.951 3.866 . 0 0 "[ . 1 . 2]" 1
2 1 28 ARG H 1 28 ARG HB2 3.790 . 3.790 3.136 2.353 3.827 0.037 15 0 "[ . 1 . 2]" 1
3 1 28 ARG H 1 28 ARG HB3 3.790 . 3.790 3.303 2.612 3.900 0.110 17 0 "[ . 1 . 2]" 1
4 1 28 ARG H 1 28 ARG HG2 4.890 . 4.890 2.728 1.840 4.959 0.069 4 0 "[ . 1 . 2]" 1
5 1 3 GLU H 1 3 GLU QG 4.330 . 4.330 2.991 2.246 4.199 . 0 0 "[ . 1 . 2]" 1
6 1 3 GLU H 1 3 GLU HB2 4.150 . 4.150 2.976 2.399 3.934 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLU H 1 3 GLU HB3 4.150 . 4.150 3.374 2.439 4.148 . 0 0 "[ . 1 . 2]" 1
8 1 27 CYS H 1 27 CYS HB2 4.010 . 4.010 2.655 2.465 2.859 . 0 0 "[ . 1 . 2]" 1
9 1 27 CYS H 1 27 CYS HB3 4.010 . 4.010 3.749 3.591 3.896 . 0 0 "[ . 1 . 2]" 1
10 1 9 ASP H 1 9 ASP QB 3.110 . 3.110 2.350 2.156 2.607 . 0 0 "[ . 1 . 2]" 1
11 1 9 ASP HA 1 10 CYS H 3.500 . 3.500 2.142 2.073 2.355 . 0 0 "[ . 1 . 2]" 1
12 1 11 SER H 1 11 SER QB 3.050 . 3.050 2.452 2.214 2.587 . 0 0 "[ . 1 . 2]" 1
13 1 6 PHE H 1 6 PHE HB2 3.350 . 3.350 2.842 2.456 3.304 . 0 0 "[ . 1 . 2]" 1
14 1 6 PHE H 1 6 PHE HB3 3.350 . 3.350 2.803 2.546 3.251 . 0 0 "[ . 1 . 2]" 1
15 1 20 HIS H 1 20 HIS QB 3.360 . 3.360 2.311 2.195 2.509 . 0 0 "[ . 1 . 2]" 1
16 1 8 SER H 1 8 SER HB2 3.570 . 3.570 2.595 2.431 3.587 0.017 13 0 "[ . 1 . 2]" 1
17 1 8 SER H 1 8 SER HB3 3.570 . 3.570 3.410 2.515 3.618 0.048 8 0 "[ . 1 . 2]" 1
18 1 22 TYR H 1 22 TYR HB3 3.880 . 3.880 3.850 3.818 3.878 . 0 0 "[ . 1 . 2]" 1
19 1 5 THR H 1 5 THR MG 3.820 . 3.820 3.755 3.686 3.890 0.070 8 0 "[ . 1 . 2]" 1
20 1 5 THR H 1 5 THR HB 3.810 . 3.810 2.514 2.316 2.841 . 0 0 "[ . 1 . 2]" 1
21 1 7 THR H 1 7 THR HB 3.820 . 3.820 2.797 2.426 3.191 . 0 0 "[ . 1 . 2]" 1
22 1 7 THR H 1 7 THR MG 3.830 . 3.830 2.664 1.979 3.880 0.050 17 0 "[ . 1 . 2]" 1
23 1 21 LYS H 1 21 LYS HB2 3.760 . 3.760 3.666 3.502 3.740 . 0 0 "[ . 1 . 2]" 1
24 1 16 GLU H 1 16 GLU QB 3.420 . 3.420 2.417 2.272 2.529 . 0 0 "[ . 1 . 2]" 1
25 1 16 GLU H 1 16 GLU HG3 3.960 . 3.960 2.900 2.289 3.874 . 0 0 "[ . 1 . 2]" 1
26 1 16 GLU H 1 16 GLU HG2 3.960 . 3.960 3.142 2.275 3.699 . 0 0 "[ . 1 . 2]" 1
27 1 15 GLU H 1 15 GLU HG2 4.470 . 4.470 3.609 2.243 4.502 0.032 10 0 "[ . 1 . 2]" 1
28 1 15 GLU H 1 15 GLU HG3 4.470 . 4.470 3.800 2.250 4.488 0.018 15 0 "[ . 1 . 2]" 1
29 1 15 GLU H 1 15 GLU QB 3.160 . 3.160 2.308 2.109 2.583 . 0 0 "[ . 1 . 2]" 1
30 1 18 ILE H 1 18 ILE HB 3.600 . 3.600 2.757 2.611 3.656 0.056 1 0 "[ . 1 . 2]" 1
31 1 18 ILE H 1 18 ILE MD 3.940 . 3.940 3.753 3.599 3.901 . 0 0 "[ . 1 . 2]" 1
32 1 12 LYS H 1 12 LYS QB 3.450 . 3.450 2.319 2.161 2.496 . 0 0 "[ . 1 . 2]" 1
33 1 12 LYS HA 1 12 LYS QD 3.960 . 3.960 3.884 2.841 4.127 0.167 7 0 "[ . 1 . 2]" 1
34 1 28 ARG HA 1 28 ARG HG2 4.250 . 4.250 3.345 2.547 4.245 . 0 0 "[ . 1 . 2]" 1
35 1 7 THR HA 1 7 THR MG 3.330 . 3.330 2.910 2.221 3.242 . 0 0 "[ . 1 . 2]" 1
36 1 5 THR HA 1 5 THR MG 3.500 . 3.500 2.380 2.304 2.486 . 0 0 "[ . 1 . 2]" 1
37 1 18 ILE HA 1 18 ILE MD 4.010 . 4.010 3.895 3.838 4.106 0.096 14 0 "[ . 1 . 2]" 1
38 1 18 ILE HB 1 18 ILE MD 2.860 . 2.860 2.422 2.369 2.470 . 0 0 "[ . 1 . 2]" 1
39 1 12 LYS HA 1 12 LYS HG2 3.860 . 3.860 2.858 2.329 3.771 . 0 0 "[ . 1 . 2]" 1
40 1 12 LYS HA 1 12 LYS HG3 3.860 . 3.860 2.779 2.396 3.615 . 0 0 "[ . 1 . 2]" 1
41 1 3 GLU HA 1 3 GLU QG 3.900 . 3.900 2.851 2.402 3.370 . 0 0 "[ . 1 . 2]" 1
42 1 15 GLU HA 1 15 GLU HG2 4.180 . 4.180 3.168 2.463 3.774 . 0 0 "[ . 1 . 2]" 1
43 1 16 GLU HA 1 16 GLU HG2 3.950 . 3.950 2.682 2.404 3.117 . 0 0 "[ . 1 . 2]" 1
44 1 22 TYR H 1 22 TYR QD 3.880 . 3.880 3.530 3.435 3.608 . 0 0 "[ . 1 . 2]" 1
45 1 22 TYR HA 1 22 TYR QD 3.230 . 3.230 2.320 2.216 2.442 . 0 0 "[ . 1 . 2]" 1
46 1 22 TYR HA 1 22 TYR QE 4.960 . 4.960 4.528 4.451 4.585 . 0 0 "[ . 1 . 2]" 1
47 1 5 THR HB 1 6 PHE H 3.610 . 3.610 2.438 2.052 2.852 . 0 0 "[ . 1 . 2]" 1
48 1 5 THR MG 1 6 PHE H 4.120 . 4.120 3.402 2.883 3.838 . 0 0 "[ . 1 . 2]" 1
49 1 20 HIS QB 1 22 TYR H 5.300 . 5.300 4.740 4.581 4.884 . 0 0 "[ . 1 . 2]" 1
50 1 6 PHE HA 1 7 THR H 3.090 . 3.090 2.149 2.074 2.290 . 0 0 "[ . 1 . 2]" 1
51 1 7 THR HB 1 8 SER H 4.200 . 4.200 3.681 2.257 4.304 0.104 9 0 "[ . 1 . 2]" 1
52 1 7 THR MG 1 8 SER H 3.960 . 3.960 2.982 1.913 4.070 0.110 18 0 "[ . 1 . 2]" 1
53 1 4 GLY QA 1 5 THR H 2.890 . 2.890 2.550 2.078 2.858 . 0 0 "[ . 1 . 2]" 1
54 1 3 GLU HA 1 4 GLY H 3.240 . 3.240 2.332 2.068 3.332 0.092 11 0 "[ . 1 . 2]" 1
55 1 2 GLY QA 1 3 GLU H 3.250 . 3.250 2.350 2.083 2.893 . 0 0 "[ . 1 . 2]" 1
56 1 6 PHE QD 1 8 SER HA 5.120 . 5.120 4.629 3.623 5.177 0.057 10 0 "[ . 1 . 2]" 1
57 1 8 SER HA 1 9 ASP H 3.170 . 3.170 2.819 2.095 3.201 0.031 9 0 "[ . 1 . 2]" 1
58 1 8 SER HB2 1 9 ASP H 4.540 . 4.540 4.167 3.792 4.557 0.017 18 0 "[ . 1 . 2]" 1
59 1 8 SER HB3 1 9 ASP H 4.540 . 4.540 4.354 3.586 4.551 0.011 16 0 "[ . 1 . 2]" 1
60 1 11 SER QB 1 12 LYS H 3.900 . 3.900 2.819 2.497 3.490 . 0 0 "[ . 1 . 2]" 1
61 1 12 LYS H 1 12 LYS HG2 4.730 . 4.730 4.001 3.353 4.490 . 0 0 "[ . 1 . 2]" 1
62 1 12 LYS H 1 12 LYS HG3 4.730 . 4.730 3.535 2.073 4.511 . 0 0 "[ . 1 . 2]" 1
63 1 12 LYS QB 1 13 GLN H 3.300 . 3.300 2.562 2.189 2.969 . 0 0 "[ . 1 . 2]" 1
64 1 12 LYS HG2 1 13 GLN H 5.480 . 5.480 4.404 3.422 5.172 . 0 0 "[ . 1 . 2]" 1
65 1 12 LYS HG3 1 13 GLN H 5.480 . 5.480 4.596 3.990 5.098 . 0 0 "[ . 1 . 2]" 1
66 1 12 LYS H 1 13 GLN H 3.520 . 3.520 2.525 2.325 2.766 . 0 0 "[ . 1 . 2]" 1
67 1 13 GLN HB2 1 14 CYS H 4.110 . 4.110 2.717 2.323 3.002 . 0 0 "[ . 1 . 2]" 1
68 1 13 GLN H 1 14 CYS H 3.740 . 3.740 2.635 2.448 2.875 . 0 0 "[ . 1 . 2]" 1
69 1 18 ILE H 1 18 ILE HG12 3.810 . 3.810 3.397 1.924 3.724 . 0 0 "[ . 1 . 2]" 1
70 1 18 ILE H 1 18 ILE HG13 3.810 . 3.810 2.384 2.113 2.871 . 0 0 "[ . 1 . 2]" 1
71 1 16 GLU H 1 17 GLY H 5.500 . 5.500 2.373 2.191 2.519 . 0 0 "[ . 1 . 2]" 1
72 1 17 GLY H 1 18 ILE H 5.500 . 5.500 2.414 2.240 2.608 . 0 0 "[ . 1 . 2]" 1
73 1 18 ILE H 1 19 GLY H 3.450 . 3.450 2.874 2.724 3.044 . 0 0 "[ . 1 . 2]" 1
74 1 18 ILE HB 1 19 GLY H 3.900 . 3.900 1.961 1.747 3.145 . 0 0 "[ . 1 . 2]" 1
75 1 18 ILE HG12 1 19 GLY H 4.860 . 4.860 4.447 2.896 4.702 . 0 0 "[ . 1 . 2]" 1
76 1 18 ILE HG13 1 19 GLY H 4.860 . 4.860 3.737 1.778 4.062 . 0 0 "[ . 1 . 2]" 1
77 1 18 ILE MD 1 19 GLY H 4.260 . 4.260 3.910 3.484 4.111 . 0 0 "[ . 1 . 2]" 1
78 1 19 GLY H 1 20 HIS H 3.750 . 3.750 2.676 2.494 2.863 . 0 0 "[ . 1 . 2]" 1
79 1 20 HIS HA 1 21 LYS H 3.420 . 3.420 2.130 2.071 2.244 . 0 0 "[ . 1 . 2]" 1
80 1 20 HIS QB 1 21 LYS H 3.910 . 3.910 3.803 3.696 3.869 . 0 0 "[ . 1 . 2]" 1
81 1 15 GLU QB 1 16 GLU H 3.720 . 3.720 2.711 2.436 3.545 . 0 0 "[ . 1 . 2]" 1
82 1 16 GLU QB 1 17 GLY H 3.620 . 3.620 2.952 2.582 3.210 . 0 0 "[ . 1 . 2]" 1
83 1 14 CYS H 1 14 CYS HB3 4.190 . 4.190 3.602 3.506 3.649 . 0 0 "[ . 1 . 2]" 1
84 1 14 CYS H 1 14 CYS HB2 4.190 . 4.190 2.417 2.219 2.483 . 0 0 "[ . 1 . 2]" 1
85 1 14 CYS HB3 1 15 GLU H 4.190 . 4.190 3.821 3.361 4.182 . 0 0 "[ . 1 . 2]" 1
86 1 14 CYS HB2 1 15 GLU H 4.190 . 4.190 2.977 2.683 3.404 . 0 0 "[ . 1 . 2]" 1
87 1 21 LYS HA 1 22 TYR H 3.450 . 3.450 2.994 2.846 3.063 . 0 0 "[ . 1 . 2]" 1
88 1 21 LYS H 1 22 TYR H 3.500 . 3.500 2.411 2.245 2.590 . 0 0 "[ . 1 . 2]" 1
89 1 27 CYS HA 1 28 ARG H 3.020 . 3.020 2.529 2.057 3.313 0.293 15 0 "[ . 1 . 2]" 1
90 1 27 CYS HB3 1 28 ARG H 4.300 . 4.300 3.020 1.980 4.367 0.067 5 0 "[ . 1 . 2]" 1
91 1 27 CYS HB2 1 28 ARG H 4.300 . 4.300 3.586 1.987 4.332 0.032 10 0 "[ . 1 . 2]" 1
92 1 13 GLN HB2 1 13 GLN HE21 4.550 . 4.550 4.253 3.811 4.564 0.014 15 0 "[ . 1 . 2]" 1
93 1 14 CYS H 1 15 GLU H 3.910 . 3.910 2.552 2.373 2.809 . 0 0 "[ . 1 . 2]" 1
94 1 25 CYS H 1 25 CYS HB3 3.860 . 3.860 3.769 3.671 3.864 0.004 19 0 "[ . 1 . 2]" 1
95 1 25 CYS H 1 25 CYS HB2 3.860 . 3.860 2.664 2.520 2.819 . 0 0 "[ . 1 . 2]" 1
96 1 25 CYS HA 1 26 HIS H 3.330 . 3.330 2.225 2.084 2.403 . 0 0 "[ . 1 . 2]" 1
97 1 25 CYS HB3 1 26 HIS H 4.750 . 4.750 3.896 3.088 4.216 . 0 0 "[ . 1 . 2]" 1
98 1 25 CYS HB2 1 26 HIS H 4.750 . 4.750 4.378 4.012 4.443 . 0 0 "[ . 1 . 2]" 1
99 1 21 LYS HB2 1 22 TYR H 4.340 . 4.340 3.954 3.775 4.064 . 0 0 "[ . 1 . 2]" 1
100 1 26 HIS H 1 27 CYS H 5.500 . 5.500 4.083 3.953 4.334 . 0 0 "[ . 1 . 2]" 1
101 1 4 GLY H 1 5 THR H 4.050 . 4.050 2.733 1.856 4.084 0.034 14 0 "[ . 1 . 2]" 1
102 1 8 SER H 1 9 ASP H 4.550 . 4.550 3.061 2.464 4.150 . 0 0 "[ . 1 . 2]" 1
103 1 11 SER H 1 12 LYS H 3.610 . 3.610 2.539 2.354 2.717 . 0 0 "[ . 1 . 2]" 1
104 1 5 THR H 1 6 PHE H 3.420 . 3.420 2.506 1.913 2.855 . 0 0 "[ . 1 . 2]" 1
105 1 20 HIS H 1 22 TYR QD 4.690 . 4.690 2.968 2.359 3.513 . 0 0 "[ . 1 . 2]" 1
106 1 7 THR H 1 8 SER H 3.530 . 3.530 2.249 1.756 2.920 . 0 0 "[ . 1 . 2]" 1
107 1 18 ILE MD 1 20 HIS H 4.610 . 4.610 4.529 3.787 4.661 0.051 19 0 "[ . 1 . 2]" 1
108 1 22 TYR HA 1 23 PRO QD 2.830 . 2.830 1.956 1.902 2.011 . 0 0 "[ . 1 . 2]" 1
109 1 22 TYR HB3 1 23 PRO QD 4.280 . 4.280 3.789 3.653 3.999 . 0 0 "[ . 1 . 2]" 1
110 1 15 GLU HA 1 15 GLU HG3 4.180 . 4.180 3.147 2.627 3.763 . 0 0 "[ . 1 . 2]" 1
111 1 16 GLU HA 1 16 GLU HG3 3.950 . 3.950 3.357 2.839 3.848 . 0 0 "[ . 1 . 2]" 1
112 1 22 TYR H 1 22 TYR HB2 3.670 . 3.670 2.838 2.792 2.883 . 0 0 "[ . 1 . 2]" 1
113 1 23 PRO HA 1 24 PHE QD 5.330 . 5.330 5.104 4.839 5.280 . 0 0 "[ . 1 . 2]" 1
114 1 23 PRO QD 1 24 PHE QD 4.320 . 4.320 3.209 2.732 3.724 . 0 0 "[ . 1 . 2]" 1
115 1 23 PRO HA 1 25 CYS H 4.590 . 4.590 3.743 3.488 4.068 . 0 0 "[ . 1 . 2]" 1
116 1 24 PHE H 1 24 PHE QB 3.580 . 3.580 2.944 2.836 3.142 . 0 0 "[ . 1 . 2]" 1
117 1 24 PHE QB 1 25 CYS H 4.060 . 4.060 3.877 3.697 3.955 . 0 0 "[ . 1 . 2]" 1
118 1 23 PRO QD 1 24 PHE H 4.570 . 4.570 2.788 2.529 3.048 . 0 0 "[ . 1 . 2]" 1
119 1 22 TYR H 1 23 PRO QD 4.430 . 4.430 3.498 3.224 3.617 . 0 0 "[ . 1 . 2]" 1
120 1 26 HIS H 1 26 HIS QB 3.440 . 3.440 2.545 2.309 3.005 . 0 0 "[ . 1 . 2]" 1
121 1 28 ARG H 1 28 ARG QD 4.000 . 4.000 3.721 3.121 4.086 0.086 5 0 "[ . 1 . 2]" 1
122 1 26 HIS HA 1 27 CYS H 3.210 . 3.210 2.112 1.972 2.205 . 0 0 "[ . 1 . 2]" 1
123 1 20 HIS QB 1 20 HIS HD2 3.720 . 3.720 2.883 2.681 3.256 . 0 0 "[ . 1 . 2]" 1
124 1 26 HIS QB 1 26 HIS HD2 3.320 . 3.320 2.843 2.704 3.261 . 0 0 "[ . 1 . 2]" 1
125 1 13 GLN H 1 13 GLN HB2 3.240 . 3.240 2.569 2.430 2.818 . 0 0 "[ . 1 . 2]" 1
126 1 12 LYS H 1 12 LYS QD 5.460 . 5.460 3.957 1.870 4.582 . 0 0 "[ . 1 . 2]" 1
127 1 24 PHE H 1 24 PHE QD 3.710 . 3.710 2.650 2.427 3.020 . 0 0 "[ . 1 . 2]" 1
128 1 22 TYR H 1 23 PRO HB3 5.390 . 5.390 5.397 5.191 5.446 0.056 19 0 "[ . 1 . 2]" 1
129 1 23 PRO HG2 1 24 PHE QE 5.500 . 5.500 2.946 2.670 3.194 . 0 0 "[ . 1 . 2]" 1
130 1 23 PRO HG3 1 24 PHE QE 5.500 . 5.500 3.808 3.687 3.955 . 0 0 "[ . 1 . 2]" 1
131 1 22 TYR HB3 1 24 PHE QE 5.150 . 5.150 3.404 2.462 4.067 . 0 0 "[ . 1 . 2]" 1
132 1 22 TYR HB2 1 24 PHE QE 5.500 . 5.500 4.970 4.114 5.509 0.009 12 0 "[ . 1 . 2]" 1
133 1 22 TYR HB2 1 24 PHE QD 5.500 . 5.500 5.154 4.419 5.513 0.013 12 0 "[ . 1 . 2]" 1
134 1 22 TYR HB3 1 24 PHE QD 5.270 . 5.270 3.947 3.337 4.557 . 0 0 "[ . 1 . 2]" 1
135 1 24 PHE HA 1 24 PHE QD 3.700 . 3.700 3.647 3.623 3.666 . 0 0 "[ . 1 . 2]" 1
136 1 22 TYR QD 1 23 PRO QD 3.770 . 3.770 3.688 3.532 3.802 0.032 14 0 "[ . 1 . 2]" 1
137 1 21 LYS HB2 1 22 TYR QD 4.540 . 4.540 3.919 3.676 4.076 . 0 0 "[ . 1 . 2]" 1
138 1 20 HIS HD2 1 21 LYS HG3 5.500 . 5.500 3.939 2.103 5.541 0.041 15 0 "[ . 1 . 2]" 1
139 1 18 ILE MD 1 22 TYR QD 4.540 . 4.540 4.322 3.709 4.548 0.008 15 0 "[ . 1 . 2]" 1
140 1 18 ILE MD 1 22 TYR QE 3.750 . 3.750 2.605 1.959 2.813 . 0 0 "[ . 1 . 2]" 1
141 1 20 HIS HD2 1 21 LYS HG2 5.500 . 5.500 4.040 2.342 5.524 0.024 17 0 "[ . 1 . 2]" 1
142 1 18 ILE HG13 1 22 TYR QE 4.550 . 4.550 4.062 1.986 4.463 . 0 0 "[ . 1 . 2]" 1
143 1 18 ILE HG12 1 22 TYR QE 4.550 . 4.550 4.392 3.453 4.598 0.048 12 0 "[ . 1 . 2]" 1
144 1 18 ILE HB 1 22 TYR QD 4.740 . 4.740 3.235 2.996 4.283 . 0 0 "[ . 1 . 2]" 1
145 1 18 ILE HB 1 22 TYR QE 4.880 . 4.880 2.330 1.999 3.273 . 0 0 "[ . 1 . 2]" 1
146 1 20 HIS QB 1 22 TYR QE 4.020 . 4.020 4.062 3.997 4.121 0.101 5 0 "[ . 1 . 2]" 1
147 1 24 PHE HA 1 24 PHE QE 5.500 . 5.500 5.533 5.510 5.548 0.048 20 0 "[ . 1 . 2]" 1
148 1 6 PHE HA 1 6 PHE QD 3.570 . 3.570 2.745 2.104 3.015 . 0 0 "[ . 1 . 2]" 1
149 1 6 PHE HA 1 6 PHE QE 4.640 . 4.640 4.457 4.239 4.658 0.018 18 0 "[ . 1 . 2]" 1
150 1 8 SER H 1 9 ASP QB 4.980 . 4.980 4.654 4.154 5.024 0.044 11 0 "[ . 1 . 2]" 1
151 1 9 ASP QB 1 13 GLN H 4.940 . 4.940 3.905 3.438 4.828 . 0 0 "[ . 1 . 2]" 1
152 1 11 SER H 1 12 LYS QB 4.720 . 4.720 4.435 4.161 4.721 0.001 6 0 "[ . 1 . 2]" 1
153 1 9 ASP H 1 12 LYS QB 4.270 . 4.270 3.449 2.694 4.262 . 0 0 "[ . 1 . 2]" 1
154 1 10 CYS H 1 13 GLN HB2 5.500 . 5.500 5.374 4.662 5.536 0.036 11 0 "[ . 1 . 2]" 1
155 1 11 SER H 1 13 GLN HB2 5.500 . 5.500 5.328 4.689 5.513 0.013 19 0 "[ . 1 . 2]" 1
156 1 13 GLN H 1 13 GLN HB3 3.710 . 3.710 3.571 3.522 3.623 . 0 0 "[ . 1 . 2]" 1
157 1 21 LYS HB2 1 22 TYR QE 4.150 . 4.150 3.499 3.282 3.664 . 0 0 "[ . 1 . 2]" 1
158 1 6 PHE QD 1 7 THR MG 4.850 . 4.850 4.811 3.777 4.953 0.103 20 0 "[ . 1 . 2]" 1
159 1 6 PHE QE 1 7 THR MG 5.500 . 5.500 5.338 3.798 5.640 0.140 17 0 "[ . 1 . 2]" 1
160 1 5 THR MG 1 6 PHE QE 5.490 . 5.490 5.543 5.411 5.603 0.113 17 0 "[ . 1 . 2]" 1
161 1 5 THR MG 1 6 PHE QD 5.420 . 5.420 3.727 3.564 4.038 . 0 0 "[ . 1 . 2]" 1
162 1 7 THR MG 1 9 ASP H 4.890 . 4.890 4.433 3.775 4.795 . 0 0 "[ . 1 . 2]" 1
163 1 21 LYS HA 1 22 TYR QD 4.810 . 4.810 4.839 4.706 4.912 0.102 5 0 "[ . 1 . 2]" 1
164 1 21 LYS HA 1 22 TYR QE 5.500 . 5.500 5.579 5.535 5.638 0.138 8 0 "[ . 1 . 2]" 1
165 1 19 GLY HA3 1 22 TYR QD 4.890 . 4.890 3.855 3.585 4.115 . 0 0 "[ . 1 . 2]" 1
166 1 19 GLY HA3 1 22 TYR QE 5.500 . 5.500 5.418 5.236 5.524 0.024 19 0 "[ . 1 . 2]" 1
167 1 22 TYR QE 1 23 PRO QD 5.500 . 5.500 5.500 5.362 5.562 0.062 15 0 "[ . 1 . 2]" 1
168 1 5 THR HB 1 6 PHE QD 5.390 . 5.390 5.063 4.391 5.418 0.028 4 0 "[ . 1 . 2]" 1
169 1 19 GLY HA2 1 22 TYR QD 4.890 . 4.890 2.377 2.043 2.604 . 0 0 "[ . 1 . 2]" 1
170 1 12 LYS QB 1 13 GLN HA 4.000 . 4.000 3.925 3.660 4.064 0.064 1 0 "[ . 1 . 2]" 1
171 1 22 TYR HB2 1 23 PRO QD 4.450 . 4.450 4.358 4.306 4.410 . 0 0 "[ . 1 . 2]" 1
172 1 22 TYR HB3 1 25 CYS H 5.380 . 5.380 3.581 2.879 4.064 . 0 0 "[ . 1 . 2]" 1
173 1 22 TYR HB2 1 25 CYS H 5.050 . 5.050 3.509 3.187 4.061 . 0 0 "[ . 1 . 2]" 1
174 1 19 GLY HA2 1 22 TYR QE 5.500 . 5.500 4.412 4.073 4.556 . 0 0 "[ . 1 . 2]" 1
175 1 6 PHE QD 1 9 ASP QB 5.500 . 5.500 3.828 2.030 5.555 0.055 18 0 "[ . 1 . 2]" 1
176 1 13 GLN HB3 1 22 TYR QD 4.110 . 4.110 2.487 2.195 2.864 . 0 0 "[ . 1 . 2]" 1
177 1 13 GLN HB3 1 22 TYR QE 4.490 . 4.490 2.723 2.140 3.449 . 0 0 "[ . 1 . 2]" 1
178 1 20 HIS HA 1 20 HIS HD2 4.560 . 4.560 3.389 2.373 4.420 . 0 0 "[ . 1 . 2]" 1
179 1 20 HIS HA 1 22 TYR QE 5.500 . 5.500 5.505 5.394 5.596 0.096 6 0 "[ . 1 . 2]" 1
180 1 18 ILE HA 1 22 TYR QD 5.500 . 5.500 5.483 5.331 5.617 0.117 1 0 "[ . 1 . 2]" 1
181 1 18 ILE HA 1 22 TYR QE 5.250 . 5.250 4.914 4.707 5.326 0.076 14 0 "[ . 1 . 2]" 1
182 1 13 GLN HB3 1 14 CYS H 4.200 . 4.200 3.820 3.339 3.957 . 0 0 "[ . 1 . 2]" 1
183 1 12 LYS QB 1 14 CYS H 4.920 . 4.920 4.655 4.407 4.826 . 0 0 "[ . 1 . 2]" 1
184 1 9 ASP H 1 12 LYS QD 5.150 . 5.150 3.543 2.310 4.800 . 0 0 "[ . 1 . 2]" 1
185 1 9 ASP QB 1 11 SER H 4.420 . 4.420 3.524 2.750 3.826 . 0 0 "[ . 1 . 2]" 1
186 1 10 CYS HB2 1 11 SER H 4.130 . 4.130 3.892 3.745 4.006 . 0 0 "[ . 1 . 2]" 1
187 1 3 GLU QG 1 4 GLY H 4.780 . 4.780 3.763 2.146 4.786 0.006 10 0 "[ . 1 . 2]" 1
188 1 23 PRO HB3 1 24 PHE QD 5.120 . 5.120 4.894 4.758 5.063 . 0 0 "[ . 1 . 2]" 1
189 1 11 SER H 1 13 GLN H 5.500 . 5.500 4.071 3.935 4.438 . 0 0 "[ . 1 . 2]" 1
190 1 27 CYS H 1 28 ARG H 4.800 . 4.800 3.819 1.910 4.535 . 0 0 "[ . 1 . 2]" 1
191 1 13 GLN H 1 22 TYR QD 5.500 . 5.500 5.609 5.568 5.660 0.160 14 0 "[ . 1 . 2]" 1
192 1 6 PHE H 1 6 PHE QD 4.520 . 4.520 4.294 4.161 4.514 . 0 0 "[ . 1 . 2]" 1
193 1 6 PHE QD 1 7 THR H 4.530 . 4.530 3.523 2.428 3.984 . 0 0 "[ . 1 . 2]" 1
194 1 20 HIS HD2 1 21 LYS H 5.260 . 5.260 3.738 2.557 4.717 . 0 0 "[ . 1 . 2]" 1
195 1 21 LYS H 1 22 TYR QD 5.500 . 5.500 4.992 4.825 5.107 . 0 0 "[ . 1 . 2]" 1
196 1 12 LYS HA 1 15 GLU QB 3.580 . 3.580 2.459 1.824 3.645 0.065 12 0 "[ . 1 . 2]" 1
197 1 8 SER HA 1 9 ASP QB 5.080 . 5.080 4.710 4.175 5.086 0.006 9 0 "[ . 1 . 2]" 1
198 1 9 ASP QB 1 11 SER HA 5.500 . 5.500 5.490 4.957 5.662 0.162 7 0 "[ . 1 . 2]" 1
199 1 9 ASP QB 1 12 LYS HA 5.500 . 5.500 4.399 3.985 5.517 0.017 6 0 "[ . 1 . 2]" 1
200 1 22 TYR HB2 1 25 CYS HB3 4.390 . 4.390 3.783 3.640 4.035 . 0 0 "[ . 1 . 2]" 1
201 1 22 TYR HB2 1 25 CYS HB2 4.390 . 4.390 2.193 2.029 2.463 . 0 0 "[ . 1 . 2]" 1
202 1 10 CYS HA 1 13 GLN HB2 3.610 . 3.610 2.848 2.157 3.159 . 0 0 "[ . 1 . 2]" 1
203 1 22 TYR HA 1 23 PRO HG3 4.930 . 4.930 4.495 4.423 4.602 . 0 0 "[ . 1 . 2]" 1
204 1 22 TYR HA 1 23 PRO HG2 4.930 . 4.930 4.183 4.102 4.256 . 0 0 "[ . 1 . 2]" 1
205 1 13 GLN HA 1 18 ILE MD 3.750 . 3.750 2.803 2.145 3.613 . 0 0 "[ . 1 . 2]" 1
206 1 5 THR HA 1 6 PHE HA 5.390 . 5.390 4.522 4.423 4.713 . 0 0 "[ . 1 . 2]" 1
207 1 20 HIS HA 1 21 LYS HA 5.500 . 5.500 4.345 4.237 4.485 . 0 0 "[ . 1 . 2]" 1
208 1 13 GLN HA 1 14 CYS HA 4.850 . 4.850 4.645 4.515 4.815 . 0 0 "[ . 1 . 2]" 1
209 1 6 PHE HA 1 7 THR HA 4.690 . 4.690 4.358 4.264 4.450 . 0 0 "[ . 1 . 2]" 1
210 1 9 ASP HA 1 12 LYS QB 4.990 . 4.990 4.535 4.122 4.996 0.006 14 0 "[ . 1 . 2]" 1
211 1 9 ASP HA 1 12 LYS QD 5.500 . 5.500 5.132 4.158 5.563 0.063 20 0 "[ . 1 . 2]" 1
212 1 20 HIS HA 1 21 LYS HB2 4.900 . 4.900 4.801 4.590 4.895 . 0 0 "[ . 1 . 2]" 1
213 1 23 PRO HB3 1 24 PHE QE 5.500 . 5.500 5.570 5.523 5.600 0.100 2 0 "[ . 1 . 2]" 1
214 1 12 LYS HA 1 15 GLU H 4.120 . 4.120 3.187 2.852 3.432 . 0 0 "[ . 1 . 2]" 1
215 1 6 PHE HA 1 8 SER H 4.470 . 4.470 3.680 3.152 4.457 . 0 0 "[ . 1 . 2]" 1
216 1 10 CYS H 1 10 CYS HB3 3.520 . 3.520 2.667 2.516 2.884 . 0 0 "[ . 1 . 2]" 1
217 1 10 CYS HA 1 13 GLN H 4.010 . 4.010 3.374 3.012 3.828 . 0 0 "[ . 1 . 2]" 1
218 1 25 CYS HA 1 26 HIS QB 4.700 . 4.700 4.514 4.175 4.763 0.063 12 0 "[ . 1 . 2]" 1
219 1 10 CYS HA 1 13 GLN HB3 4.620 . 4.620 4.370 3.579 4.642 0.022 14 0 "[ . 1 . 2]" 1
220 1 12 LYS QE 1 13 GLN H 5.500 . 5.500 5.345 3.846 5.680 0.180 14 0 "[ . 1 . 2]" 1
221 1 25 CYS HA 1 27 CYS H 5.430 . 5.430 5.091 4.857 5.461 0.031 3 0 "[ . 1 . 2]" 1
222 1 26 HIS QB 1 27 CYS H 3.960 . 3.960 3.620 3.208 3.954 . 0 0 "[ . 1 . 2]" 1
223 1 12 LYS QB 1 15 GLU H 5.220 . 5.220 4.675 4.282 4.887 . 0 0 "[ . 1 . 2]" 1
224 1 13 GLN HA 1 13 GLN HE22 5.500 . 5.500 3.949 2.992 5.730 0.230 6 0 "[ . 1 . 2]" 1
225 1 13 GLN HA 1 13 GLN HE21 5.450 . 5.450 3.832 2.430 4.892 . 0 0 "[ . 1 . 2]" 1
226 1 9 ASP QB 1 13 GLN HE22 5.500 . 5.500 5.322 4.678 5.660 0.160 5 0 "[ . 1 . 2]" 1
227 1 13 GLN HB2 1 22 TYR QD 4.300 . 4.300 3.424 3.098 4.023 . 0 0 "[ . 1 . 2]" 1
228 1 13 GLN HB2 1 22 TYR QE 4.900 . 4.900 4.272 3.538 4.900 . 0 0 "[ . 1 . 2]" 1
229 1 21 LYS HB3 1 22 TYR H 4.520 . 4.520 4.399 4.303 4.462 . 0 0 "[ . 1 . 2]" 1
230 1 21 LYS HB3 1 22 TYR QD 4.450 . 4.450 4.207 3.801 4.452 0.002 13 0 "[ . 1 . 2]" 1
231 1 21 LYS HB3 1 22 TYR QE 4.430 . 4.430 4.158 3.861 4.407 . 0 0 "[ . 1 . 2]" 1
232 1 23 PRO HB2 1 24 PHE QE 5.380 . 5.380 5.185 4.856 5.404 0.024 10 0 "[ . 1 . 2]" 1
233 1 23 PRO HB2 1 24 PHE QD 4.990 . 4.990 3.847 3.539 4.125 . 0 0 "[ . 1 . 2]" 1
234 1 23 PRO QD 1 24 PHE QE 4.700 . 4.700 2.604 2.175 3.150 . 0 0 "[ . 1 . 2]" 1
235 1 6 PHE QE 1 8 SER HA 5.190 . 5.190 4.526 2.619 5.136 . 0 0 "[ . 1 . 2]" 1
236 1 13 GLN HA 1 15 GLU H 5.040 . 5.040 4.270 3.869 4.834 . 0 0 "[ . 1 . 2]" 1
237 1 28 ARG H 1 28 ARG HG3 4.890 . 4.890 3.049 2.131 4.774 . 0 0 "[ . 1 . 2]" 1
238 1 28 ARG HA 1 28 ARG HG3 4.250 . 4.250 3.574 2.981 3.872 . 0 0 "[ . 1 . 2]" 1
239 1 10 CYS H 1 10 CYS HB2 3.520 . 3.520 2.365 2.275 2.467 . 0 0 "[ . 1 . 2]" 1
240 1 10 CYS HB3 1 11 SER H 4.130 . 4.130 2.760 2.504 3.085 . 0 0 "[ . 1 . 2]" 1
241 1 26 HIS HA 1 26 HIS HD2 4.180 . 4.180 3.503 2.458 4.278 0.098 3 0 "[ . 1 . 2]" 1
242 1 28 ARG HA 1 28 ARG QD 4.670 . 4.670 3.775 2.014 4.609 . 0 0 "[ . 1 . 2]" 1
243 1 12 LYS HA 1 12 LYS QE 4.610 . 4.610 4.249 3.676 4.690 0.080 5 0 "[ . 1 . 2]" 1
244 1 12 LYS QB 1 12 LYS QE 3.980 . 3.980 2.748 1.855 3.599 . 0 0 "[ . 1 . 2]" 1
245 1 12 LYS QB 1 12 LYS QD 2.650 . 2.650 2.212 2.096 2.351 . 0 0 "[ . 1 . 2]" 1
246 1 21 LYS HA 1 21 LYS QE 5.500 . 5.500 3.991 2.580 4.744 . 0 0 "[ . 1 . 2]" 1
247 1 16 GLU QB 1 18 ILE HG12 4.070 . 4.070 3.140 2.122 3.688 . 0 0 "[ . 1 . 2]" 1
248 1 16 GLU QB 1 18 ILE HG13 4.070 . 4.070 2.281 1.905 3.766 . 0 0 "[ . 1 . 2]" 1
249 1 13 GLN HA 1 22 TYR QD 5.100 . 5.100 4.739 4.013 5.129 0.029 16 0 "[ . 1 . 2]" 1
250 1 13 GLN HA 1 22 TYR QE 5.210 . 5.210 4.124 3.562 4.347 . 0 0 "[ . 1 . 2]" 1
251 1 25 CYS H 1 26 HIS H 5.000 . 5.000 3.797 3.251 4.282 . 0 0 "[ . 1 . 2]" 1
252 1 26 HIS H 1 26 HIS HD2 5.210 . 5.210 4.150 2.291 5.194 . 0 0 "[ . 1 . 2]" 1
253 1 3 GLU H 1 3 GLU QB 3.480 . 3.480 2.669 2.183 3.415 . 0 0 "[ . 1 . 2]" 1
254 1 3 GLU QB 1 4 GLY H 3.980 . 3.980 3.103 2.152 3.987 0.007 12 0 "[ . 1 . 2]" 1
255 1 6 PHE H 1 6 PHE QB 2.900 . 2.900 2.503 2.296 2.864 . 0 0 "[ . 1 . 2]" 1
256 1 6 PHE QB 1 7 THR H 3.790 . 3.790 3.685 3.381 3.854 0.064 7 0 "[ . 1 . 2]" 1
257 1 6 PHE QD 1 8 SER QB 4.540 . 4.540 3.398 2.084 4.545 0.005 13 0 "[ . 1 . 2]" 1
258 1 6 PHE QE 1 8 SER QB 4.180 . 4.180 2.699 2.056 3.920 . 0 0 "[ . 1 . 2]" 1
259 1 8 SER QB 1 9 ASP H 3.930 . 3.930 3.757 3.419 3.957 0.027 13 0 "[ . 1 . 2]" 1
260 1 8 SER QB 1 9 ASP QB 5.340 . 5.340 5.116 4.816 5.322 . 0 0 "[ . 1 . 2]" 1
261 1 10 CYS H 1 10 CYS QB 2.980 . 2.980 2.210 2.163 2.254 . 0 0 "[ . 1 . 2]" 1
262 1 10 CYS H 1 13 GLN QG 4.680 . 4.680 4.214 3.748 4.687 0.007 15 0 "[ . 1 . 2]" 1
263 1 10 CYS HA 1 13 GLN QG 3.920 . 3.920 2.723 1.980 3.421 . 0 0 "[ . 1 . 2]" 1
264 1 10 CYS QB 1 11 SER H 3.430 . 3.430 2.704 2.470 2.983 . 0 0 "[ . 1 . 2]" 1
265 1 10 CYS QB 1 13 GLN H 5.340 . 5.340 4.977 4.772 5.314 . 0 0 "[ . 1 . 2]" 1
266 1 12 LYS H 1 12 LYS QG 4.110 . 4.110 3.239 2.055 3.992 . 0 0 "[ . 1 . 2]" 1
267 1 12 LYS HA 1 15 GLU QG 3.950 . 3.950 3.463 1.805 4.018 0.068 4 0 "[ . 1 . 2]" 1
268 1 12 LYS QG 1 13 GLN H 4.720 . 4.720 3.907 3.318 4.406 . 0 0 "[ . 1 . 2]" 1
269 1 13 GLN H 1 13 GLN QG 3.390 . 3.390 2.109 1.904 2.310 . 0 0 "[ . 1 . 2]" 1
270 1 13 GLN H 1 14 CYS QB 5.340 . 5.340 4.658 4.426 4.915 . 0 0 "[ . 1 . 2]" 1
271 1 13 GLN HA 1 13 GLN QG 3.510 . 3.510 3.048 2.258 3.213 . 0 0 "[ . 1 . 2]" 1
272 1 13 GLN HA 1 16 GLU QG 4.560 . 4.560 3.525 3.086 4.206 . 0 0 "[ . 1 . 2]" 1
273 1 13 GLN HA 1 18 ILE QG 4.050 . 4.050 3.363 2.808 3.927 . 0 0 "[ . 1 . 2]" 1
274 1 13 GLN QG 1 14 CYS H 4.920 . 4.920 3.975 3.660 4.278 . 0 0 "[ . 1 . 2]" 1
275 1 13 GLN QG 1 22 TYR QD 4.300 . 4.300 3.188 2.739 3.454 . 0 0 "[ . 1 . 2]" 1
276 1 13 GLN QG 1 22 TYR QE 4.450 . 4.450 3.210 2.660 3.976 . 0 0 "[ . 1 . 2]" 1
277 1 14 CYS H 1 14 CYS QB 3.400 . 3.400 2.381 2.196 2.441 . 0 0 "[ . 1 . 2]" 1
278 1 14 CYS QB 1 15 GLU H 3.550 . 3.550 2.876 2.620 3.262 . 0 0 "[ . 1 . 2]" 1
279 1 15 GLU H 1 15 GLU QG 3.930 . 3.930 3.134 2.208 3.963 0.033 17 0 "[ . 1 . 2]" 1
280 1 15 GLU HA 1 15 GLU QG 3.610 . 3.610 2.733 2.368 3.329 . 0 0 "[ . 1 . 2]" 1
281 1 16 GLU H 1 16 GLU QG 3.430 . 3.430 2.405 2.253 2.685 . 0 0 "[ . 1 . 2]" 1
282 1 16 GLU QB 1 18 ILE QG 3.430 . 3.430 2.112 1.887 2.414 . 0 0 "[ . 1 . 2]" 1
283 1 18 ILE H 1 18 ILE QG 3.280 . 3.280 2.274 1.897 2.523 . 0 0 "[ . 1 . 2]" 1
284 1 18 ILE HA 1 18 ILE QG 3.700 . 3.700 2.569 2.431 3.299 . 0 0 "[ . 1 . 2]" 1
285 1 18 ILE QG 1 19 GLY H 4.250 . 4.250 3.542 1.763 3.828 . 0 0 "[ . 1 . 2]" 1
286 1 18 ILE QG 1 22 TYR QD 5.330 . 5.330 4.872 2.612 5.238 . 0 0 "[ . 1 . 2]" 1
287 1 18 ILE QG 1 22 TYR QE 3.950 . 3.950 3.713 1.974 4.018 0.068 9 0 "[ . 1 . 2]" 1
288 1 19 GLY QA 1 20 HIS H 3.100 . 3.100 2.836 2.741 2.883 . 0 0 "[ . 1 . 2]" 1
289 1 19 GLY QA 1 20 HIS HA 5.200 . 5.200 4.054 4.004 4.112 . 0 0 "[ . 1 . 2]" 1
290 1 19 GLY QA 1 22 TYR QD 4.040 . 4.040 2.356 2.032 2.577 . 0 0 "[ . 1 . 2]" 1
291 1 20 HIS HD2 1 21 LYS QG 4.720 . 4.720 3.209 2.093 4.448 . 0 0 "[ . 1 . 2]" 1
292 1 21 LYS H 1 21 LYS QG 3.820 . 3.820 3.079 2.877 3.261 . 0 0 "[ . 1 . 2]" 1
293 1 21 LYS HA 1 21 LYS QG 3.700 . 3.700 2.688 2.429 3.054 . 0 0 "[ . 1 . 2]" 1
294 1 21 LYS QG 1 22 TYR H 5.000 . 5.000 4.545 4.397 4.753 . 0 0 "[ . 1 . 2]" 1
295 1 21 LYS QG 1 22 TYR QD 5.340 . 5.340 5.314 5.219 5.370 0.030 16 0 "[ . 1 . 2]" 1
296 1 21 LYS QG 1 22 TYR QE 5.340 . 5.340 5.001 4.722 5.203 . 0 0 "[ . 1 . 2]" 1
297 1 22 TYR H 1 23 PRO QG 5.350 . 5.350 5.325 5.121 5.393 0.043 1 0 "[ . 1 . 2]" 1
298 1 22 TYR HA 1 23 PRO QG 4.230 . 4.230 3.848 3.794 3.911 . 0 0 "[ . 1 . 2]" 1
299 1 22 TYR HB2 1 25 CYS QB 3.770 . 3.770 2.179 2.020 2.442 . 0 0 "[ . 1 . 2]" 1
300 1 22 TYR HB3 1 25 CYS QB 4.720 . 4.720 2.673 2.138 3.278 . 0 0 "[ . 1 . 2]" 1
301 1 22 TYR QD 1 25 CYS QB 4.330 . 4.330 3.332 2.942 3.865 . 0 0 "[ . 1 . 2]" 1
302 1 23 PRO QG 1 24 PHE H 4.500 . 4.500 2.706 2.358 3.160 . 0 0 "[ . 1 . 2]" 1
303 1 23 PRO QG 1 24 PHE QD 4.440 . 4.440 2.106 1.986 2.272 . 0 0 "[ . 1 . 2]" 1
304 1 23 PRO QG 1 24 PHE QE 4.800 . 4.800 2.850 2.618 3.067 . 0 0 "[ . 1 . 2]" 1
305 1 25 CYS H 1 25 CYS QB 3.330 . 3.330 2.612 2.479 2.754 . 0 0 "[ . 1 . 2]" 1
306 1 25 CYS QB 1 26 HIS H 4.180 . 4.180 3.635 2.992 3.846 . 0 0 "[ . 1 . 2]" 1
307 1 25 CYS QB 1 27 CYS H 5.340 . 5.340 4.321 3.799 4.760 . 0 0 "[ . 1 . 2]" 1
308 1 27 CYS H 1 27 CYS QB 3.190 . 3.190 2.603 2.425 2.791 . 0 0 "[ . 1 . 2]" 1
309 1 27 CYS QB 1 28 ARG H 3.690 . 3.690 2.750 1.958 3.705 0.015 5 0 "[ . 1 . 2]" 1
310 1 28 ARG H 1 28 ARG QB 3.310 . 3.310 2.699 2.321 3.255 . 0 0 "[ . 1 . 2]" 1
311 1 28 ARG H 1 28 ARG QG 4.290 . 4.290 2.273 1.826 4.330 0.040 4 0 "[ . 1 . 2]" 1
312 1 28 ARG HA 1 28 ARG QG 3.610 . 3.610 3.042 2.411 3.472 . 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 14
_Distance_constraint_stats_list.Viol_count 45
_Distance_constraint_stats_list.Viol_total 28.043
_Distance_constraint_stats_list.Viol_max 0.118
_Distance_constraint_stats_list.Viol_rms 0.0149
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0050
_Distance_constraint_stats_list.Viol_average_violations_only 0.0312
_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 9 ASP 0.677 0.118 7 0 "[ . 1 . 2]"
1 10 CYS 0.175 0.052 7 0 "[ . 1 . 2]"
1 11 SER 0.065 0.042 18 0 "[ . 1 . 2]"
1 12 LYS 0.711 0.118 7 0 "[ . 1 . 2]"
1 13 GLN 0.426 0.055 8 0 "[ . 1 . 2]"
1 14 CYS 0.175 0.052 7 0 "[ . 1 . 2]"
1 15 GLU 0.065 0.042 18 0 "[ . 1 . 2]"
1 16 GLU 0.038 0.038 19 0 "[ . 1 . 2]"
1 17 GLY 0.423 0.055 8 0 "[ . 1 . 2]"
1 22 TYR 0.025 0.017 14 0 "[ . 1 . 2]"
1 25 CYS 0.025 0.017 14 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 9 ASP O 1 12 LYS H 2.300 . 2.300 2.314 2.145 2.418 0.118 7 0 "[ . 1 . 2]" 2
2 1 9 ASP O 1 12 LYS N 3.300 . 3.300 2.948 2.835 3.047 . 0 0 "[ . 1 . 2]" 2
3 1 9 ASP O 1 13 GLN H 2.300 . 2.300 2.015 1.795 2.303 0.003 10 0 "[ . 1 . 2]" 2
4 1 9 ASP O 1 13 GLN N 3.300 . 3.300 2.936 2.727 3.192 . 0 0 "[ . 1 . 2]" 2
5 1 10 CYS O 1 14 CYS H 2.300 . 2.300 2.121 1.833 2.352 0.052 7 0 "[ . 1 . 2]" 2
6 1 10 CYS O 1 14 CYS N 3.300 . 3.300 3.035 2.778 3.259 . 0 0 "[ . 1 . 2]" 2
7 1 11 SER O 1 15 GLU H 2.300 . 2.300 2.081 1.841 2.342 0.042 18 0 "[ . 1 . 2]" 2
8 1 11 SER O 1 15 GLU N 3.300 . 3.300 2.916 2.768 3.064 . 0 0 "[ . 1 . 2]" 2
9 1 12 LYS O 1 16 GLU H 2.300 . 2.300 1.931 1.748 2.338 0.038 19 0 "[ . 1 . 2]" 2
10 1 12 LYS O 1 16 GLU N 3.300 . 3.300 2.842 2.705 3.175 . 0 0 "[ . 1 . 2]" 2
11 1 13 GLN O 1 17 GLY H 2.300 . 2.300 2.314 2.236 2.355 0.055 8 0 "[ . 1 . 2]" 2
12 1 13 GLN O 1 17 GLY N 3.300 . 3.300 2.964 2.885 3.105 . 0 0 "[ . 1 . 2]" 2
13 1 22 TYR O 1 25 CYS H 2.300 . 2.300 2.097 1.907 2.317 0.017 14 0 "[ . 1 . 2]" 2
14 1 22 TYR O 1 25 CYS N 3.300 . 3.300 3.017 2.848 3.233 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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