NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372055 |
1d2j   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1d2j
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 480
_Distance_constraint_stats_list.Viol_count 868
_Distance_constraint_stats_list.Viol_total 1198.552
_Distance_constraint_stats_list.Viol_max 0.349
_Distance_constraint_stats_list.Viol_rms 0.0254
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0690
_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 VAL 0.030 0.030 15 0 "[ . 1 . 2]"
1 2 ALA 1.759 0.349 11 0 "[ . 1 . 2]"
1 3 THR 1.884 0.349 11 0 "[ . 1 . 2]"
1 4 CYS 7.482 0.234 11 0 "[ . 1 . 2]"
1 5 ARG 9.322 0.269 19 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ASP 0.747 0.130 14 0 "[ . 1 . 2]"
1 8 GLU 3.518 0.164 11 0 "[ . 1 . 2]"
1 9 PHE 2.301 0.135 16 0 "[ . 1 . 2]"
1 10 GLN 2.677 0.187 2 0 "[ . 1 . 2]"
1 11 CYS 4.119 0.164 11 0 "[ . 1 . 2]"
1 12 SER 0.502 0.125 19 0 "[ . 1 . 2]"
1 13 ASP 0.519 0.045 16 0 "[ . 1 . 2]"
1 14 GLY 0.038 0.009 19 0 "[ . 1 . 2]"
1 15 ASN 3.769 0.259 20 0 "[ . 1 . 2]"
1 16 CYS 4.349 0.259 20 0 "[ . 1 . 2]"
1 17 ILE 6.645 0.269 19 0 "[ . 1 . 2]"
1 18 HIS 3.923 0.097 14 0 "[ . 1 . 2]"
1 19 GLY 2.181 0.104 16 0 "[ . 1 . 2]"
1 20 SER 0.080 0.044 19 0 "[ . 1 . 2]"
1 21 ARG 1.126 0.083 18 0 "[ . 1 . 2]"
1 22 GLN 2.744 0.104 16 0 "[ . 1 . 2]"
1 23 CYS 1.950 0.202 17 0 "[ . 1 . 2]"
1 24 ASP 1.086 0.202 17 0 "[ . 1 . 2]"
1 25 ARG 1.500 0.128 10 0 "[ . 1 . 2]"
1 26 GLU 1.995 0.252 9 0 "[ . 1 . 2]"
1 27 TYR 1.852 0.131 8 0 "[ . 1 . 2]"
1 28 ASP 3.362 0.165 12 0 "[ . 1 . 2]"
1 29 CYS 0.520 0.082 18 0 "[ . 1 . 2]"
1 30 LYS 7.005 0.224 20 0 "[ . 1 . 2]"
1 31 ASP 1.997 0.132 11 0 "[ . 1 . 2]"
1 32 LEU 2.358 0.109 18 0 "[ . 1 . 2]"
1 33 SER 0.439 0.082 18 0 "[ . 1 . 2]"
1 34 ASP 1.307 0.161 16 0 "[ . 1 . 2]"
1 35 GLU 0.340 0.170 16 0 "[ . 1 . 2]"
1 36 VAL 9.912 0.252 9 0 "[ . 1 . 2]"
1 37 GLY 2.252 0.118 9 0 "[ . 1 . 2]"
1 38 CYS 5.496 0.262 18 0 "[ . 1 . 2]"
1 39 VAL 2.501 0.262 18 0 "[ . 1 . 2]"
1 40 ASN 2.135 0.231 18 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 VAL HA 1 1 VAL HB 2.705 . 3.610 2.738 2.383 3.038 . 0 0 "[ . 1 . 2]" 1
2 1 1 VAL HA 1 2 ALA H 2.660 . 3.520 2.368 2.217 3.364 . 0 0 "[ . 1 . 2]" 1
3 1 1 VAL HB 1 2 ALA H 3.045 . 4.290 3.780 2.363 4.320 0.030 15 0 "[ . 1 . 2]" 1
4 1 1 VAL QG 1 5 ARG QG 5.150 . 8.500 5.769 4.483 6.438 . 0 0 "[ . 1 . 2]" 1
5 1 2 ALA H 1 2 ALA HA 3.000 . 4.200 2.964 2.936 3.000 . 0 0 "[ . 1 . 2]" 1
6 1 2 ALA H 1 3 THR H 2.520 . 3.240 2.426 2.120 3.320 0.080 11 0 "[ . 1 . 2]" 1
7 1 2 ALA H 1 3 THR MG 4.165 . 6.530 5.423 4.560 5.560 . 0 0 "[ . 1 . 2]" 1
8 1 2 ALA H 1 5 ARG H 2.625 . 3.450 3.509 3.481 3.544 0.094 12 0 "[ . 1 . 2]" 1
9 1 2 ALA HA 1 3 THR H 2.380 . 2.960 2.896 2.710 3.309 0.349 11 0 "[ . 1 . 2]" 1
10 1 2 ALA MB 1 3 THR H 3.840 . 5.880 3.553 1.755 3.722 0.045 11 0 "[ . 1 . 2]" 1
11 1 2 ALA MB 1 4 CYS H 4.165 . 6.530 3.063 2.745 3.321 . 0 0 "[ . 1 . 2]" 1
12 1 2 ALA MB 1 8 GLU HG3 3.050 . 4.300 3.493 2.807 3.617 . 0 0 "[ . 1 . 2]" 1
13 1 3 THR H 1 3 THR HA 2.830 . 3.860 2.403 2.354 2.984 . 0 0 "[ . 1 . 2]" 1
14 1 3 THR H 1 3 THR HB 2.830 . 3.860 3.749 2.277 3.942 0.082 15 0 "[ . 1 . 2]" 1
15 1 3 THR H 1 3 THR MG 4.165 . 6.530 3.675 2.390 3.921 . 0 0 "[ . 1 . 2]" 1
16 1 3 THR H 1 4 CYS H 3.650 . 5.500 2.708 1.983 3.663 . 0 0 "[ . 1 . 2]" 1
17 1 3 THR HA 1 4 CYS H 2.610 . 3.420 3.348 3.274 3.545 0.125 4 0 "[ . 1 . 2]" 1
18 1 3 THR HB 1 4 CYS H 2.625 . 3.450 3.494 3.466 3.541 0.091 11 0 "[ . 1 . 2]" 1
19 1 3 THR MG 1 4 CYS H 4.165 . 6.530 4.086 2.562 4.321 . 0 0 "[ . 1 . 2]" 1
20 1 4 CYS H 1 4 CYS HA 2.780 . 3.760 2.967 2.893 2.983 . 0 0 "[ . 1 . 2]" 1
21 1 4 CYS H 1 4 CYS HB2 3.245 . 4.690 2.510 1.924 3.594 . 0 0 "[ . 1 . 2]" 1
22 1 4 CYS H 1 4 CYS HB3 2.470 . 3.140 3.267 3.175 3.331 0.191 12 0 "[ . 1 . 2]" 1
23 1 4 CYS H 1 5 ARG H 2.580 . 3.360 2.735 2.480 2.997 . 0 0 "[ . 1 . 2]" 1
24 1 4 CYS H 1 5 ARG HA 3.650 . 5.500 4.780 4.588 5.138 . 0 0 "[ . 1 . 2]" 1
25 1 4 CYS H 1 16 CYS HB2 3.650 . 5.500 4.351 3.308 5.189 . 0 0 "[ . 1 . 2]" 1
26 1 4 CYS H 1 16 CYS HB3 3.650 . 5.500 4.025 3.305 5.069 . 0 0 "[ . 1 . 2]" 1
27 1 4 CYS HA 1 4 CYS HB2 2.830 . 3.860 2.837 2.611 2.947 . 0 0 "[ . 1 . 2]" 1
28 1 4 CYS HA 1 5 ARG H 2.550 . 3.300 3.487 3.464 3.534 0.234 11 0 "[ . 1 . 2]" 1
29 1 4 CYS HB2 1 5 ARG H 2.315 . 2.830 2.431 2.174 2.868 0.038 11 0 "[ . 1 . 2]" 1
30 1 4 CYS HB2 1 8 GLU QB 3.590 . 5.380 4.727 3.790 4.913 . 0 0 "[ . 1 . 2]" 1
31 1 4 CYS HB3 1 5 ARG H 3.125 . 4.450 2.358 1.836 3.775 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG H 1 5 ARG HA 2.795 . 3.790 3.000 2.986 3.010 . 0 0 "[ . 1 . 2]" 1
33 1 5 ARG H 1 5 ARG HB2 2.550 . 3.300 2.744 2.171 3.359 0.059 13 0 "[ . 1 . 2]" 1
34 1 5 ARG H 1 5 ARG HB3 2.905 . 4.010 3.552 2.350 3.842 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG H 1 5 ARG HG2 2.970 . 4.140 2.952 1.992 4.232 0.092 8 0 "[ . 1 . 2]" 1
36 1 5 ARG H 1 5 ARG HG3 3.310 . 4.820 3.983 3.597 4.549 . 0 0 "[ . 1 . 2]" 1
37 1 5 ARG H 1 5 ARG QG 3.825 . 5.850 2.797 1.982 3.838 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG H 1 5 ARG QD 4.090 . 6.380 3.736 2.818 4.903 . 0 0 "[ . 1 . 2]" 1
39 1 5 ARG H 1 6 PRO HD3 3.650 . 5.500 4.728 4.593 4.915 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG H 1 8 GLU QB 3.240 . 4.680 3.484 2.609 3.737 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG H 1 8 GLU HG2 3.000 . 4.200 3.761 3.173 4.313 0.113 13 0 "[ . 1 . 2]" 1
42 1 5 ARG H 1 16 CYS HB2 3.650 . 5.500 3.720 3.135 4.272 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG H 1 16 CYS HB3 3.650 . 5.500 4.447 3.860 5.274 . 0 0 "[ . 1 . 2]" 1
44 1 5 ARG H 1 17 ILE H 3.650 . 5.500 5.643 5.547 5.769 0.269 19 0 "[ . 1 . 2]" 1
45 1 5 ARG HA 1 5 ARG HB3 2.485 . 3.170 2.536 2.320 3.016 . 0 0 "[ . 1 . 2]" 1
46 1 5 ARG HA 1 6 PRO HD2 3.650 . 5.500 2.468 2.138 2.828 . 0 0 "[ . 1 . 2]" 1
47 1 5 ARG HA 1 6 PRO HD3 3.650 . 5.500 2.077 1.978 2.252 . 0 0 "[ . 1 . 2]" 1
48 1 5 ARG HB2 1 8 GLU H 3.090 . 4.380 3.602 2.458 4.507 0.127 13 0 "[ . 1 . 2]" 1
49 1 5 ARG HB3 1 6 PRO HD2 3.650 . 5.500 2.786 2.000 4.285 . 0 0 "[ . 1 . 2]" 1
50 1 5 ARG HB3 1 7 ASP H 3.125 . 4.450 3.159 2.251 4.062 . 0 0 "[ . 1 . 2]" 1
51 1 5 ARG HG2 1 7 ASP H 3.650 . 5.500 4.657 1.907 5.314 . 0 0 "[ . 1 . 2]" 1
52 1 5 ARG HG2 1 8 GLU H 3.650 . 5.500 5.143 1.934 5.551 0.051 15 0 "[ . 1 . 2]" 1
53 1 6 PRO HB2 1 6 PRO HG3 2.610 . 3.420 2.708 2.679 2.729 . 0 0 "[ . 1 . 2]" 1
54 1 6 PRO HB3 1 6 PRO HD2 3.650 . 5.500 3.927 3.900 3.943 . 0 0 "[ . 1 . 2]" 1
55 1 6 PRO HD2 1 6 PRO HG2 2.935 . 4.070 2.268 2.259 2.288 . 0 0 "[ . 1 . 2]" 1
56 1 6 PRO HD2 1 6 PRO HG3 2.640 . 3.480 2.779 2.729 2.811 . 0 0 "[ . 1 . 2]" 1
57 1 6 PRO HD2 1 7 ASP H 3.650 . 5.500 3.370 2.888 4.224 . 0 0 "[ . 1 . 2]" 1
58 1 6 PRO HD3 1 7 ASP H 3.650 . 5.500 4.270 3.977 4.754 . 0 0 "[ . 1 . 2]" 1
59 1 7 ASP H 1 7 ASP HA 2.675 . 3.550 2.889 2.800 2.995 . 0 0 "[ . 1 . 2]" 1
60 1 7 ASP H 1 7 ASP HB2 2.765 . 3.730 3.055 2.650 3.860 0.130 14 0 "[ . 1 . 2]" 1
61 1 7 ASP H 1 7 ASP HB3 3.280 . 4.760 3.535 2.824 3.863 . 0 0 "[ . 1 . 2]" 1
62 1 7 ASP H 1 8 GLU H 2.440 . 3.080 2.105 1.790 2.622 0.010 13 0 "[ . 1 . 2]" 1
63 1 7 ASP H 1 8 GLU QB 4.090 . 6.380 3.272 3.145 3.513 . 0 0 "[ . 1 . 2]" 1
64 1 7 ASP H 1 8 GLU HG2 3.310 . 4.820 3.826 3.206 4.861 0.041 13 0 "[ . 1 . 2]" 1
65 1 7 ASP H 1 10 GLN HE21 3.650 . 5.500 5.418 4.963 5.546 0.046 8 0 "[ . 1 . 2]" 1
66 1 7 ASP H 1 10 GLN HE22 3.650 . 5.500 5.258 4.825 5.528 0.028 13 0 "[ . 1 . 2]" 1
67 1 7 ASP H 1 18 HIS HE1 3.555 . 5.310 5.290 5.075 5.347 0.037 20 0 "[ . 1 . 2]" 1
68 1 7 ASP HA 1 8 GLU H 2.720 . 3.640 2.928 2.557 3.354 . 0 0 "[ . 1 . 2]" 1
69 1 7 ASP HB3 1 8 GLU H 3.650 . 5.500 4.180 3.422 4.685 . 0 0 "[ . 1 . 2]" 1
70 1 8 GLU H 1 8 GLU QB 2.990 . 4.180 2.522 2.190 2.759 . 0 0 "[ . 1 . 2]" 1
71 1 8 GLU H 1 8 GLU HG2 3.650 . 5.500 2.256 1.877 3.135 . 0 0 "[ . 1 . 2]" 1
72 1 8 GLU H 1 8 GLU HG3 3.650 . 5.500 3.642 3.385 3.936 . 0 0 "[ . 1 . 2]" 1
73 1 8 GLU HA 1 8 GLU HG2 2.830 . 3.860 3.631 3.530 3.720 . 0 0 "[ . 1 . 2]" 1
74 1 8 GLU HA 1 8 GLU HG3 3.015 . 4.230 3.803 3.678 4.174 . 0 0 "[ . 1 . 2]" 1
75 1 8 GLU HA 1 9 PHE H 2.410 . 3.020 2.911 2.727 2.978 . 0 0 "[ . 1 . 2]" 1
76 1 8 GLU HA 1 9 PHE QD 4.710 . 7.620 5.981 5.922 6.025 . 0 0 "[ . 1 . 2]" 1
77 1 8 GLU HA 1 17 ILE H 3.650 . 5.500 5.107 4.674 5.351 . 0 0 "[ . 1 . 2]" 1
78 1 8 GLU HA 1 19 GLY H 2.330 . 2.860 2.769 2.357 2.914 0.054 18 0 "[ . 1 . 2]" 1
79 1 8 GLU QB 1 8 GLU HG2 2.660 . 3.520 2.462 2.394 2.528 . 0 0 "[ . 1 . 2]" 1
80 1 8 GLU QB 1 9 PHE H 2.970 . 4.140 2.100 1.969 2.371 . 0 0 "[ . 1 . 2]" 1
81 1 8 GLU QB 1 17 ILE H 4.090 . 6.380 3.139 2.643 3.384 . 0 0 "[ . 1 . 2]" 1
82 1 8 GLU QB 1 18 HIS H 4.090 . 6.380 4.091 3.779 4.243 . 0 0 "[ . 1 . 2]" 1
83 1 8 GLU QB 1 19 GLY H 4.090 . 6.380 3.337 2.774 3.755 . 0 0 "[ . 1 . 2]" 1
84 1 8 GLU HG2 1 9 PHE H 3.650 . 5.500 3.067 2.222 3.616 . 0 0 "[ . 1 . 2]" 1
85 1 8 GLU HG3 1 9 PHE H 2.800 . 3.800 2.028 1.797 2.717 0.003 15 0 "[ . 1 . 2]" 1
86 1 8 GLU HG3 1 10 GLN HE22 3.230 . 4.660 2.870 2.166 4.495 . 0 0 "[ . 1 . 2]" 1
87 1 8 GLU HG3 1 11 CYS H 3.650 . 5.500 5.598 5.540 5.664 0.164 11 0 "[ . 1 . 2]" 1
88 1 8 GLU HG3 1 16 CYS HB2 2.845 . 3.890 2.909 1.806 3.584 . 0 0 "[ . 1 . 2]" 1
89 1 8 GLU HG3 1 17 ILE H 3.650 . 5.500 2.405 2.070 2.866 . 0 0 "[ . 1 . 2]" 1
90 1 9 PHE H 1 9 PHE HA 2.455 . 3.110 2.998 2.994 3.004 . 0 0 "[ . 1 . 2]" 1
91 1 9 PHE H 1 9 PHE HB2 2.485 . 3.170 3.091 2.946 3.189 0.019 2 0 "[ . 1 . 2]" 1
92 1 9 PHE H 1 9 PHE HB3 2.520 . 3.240 2.490 2.356 2.570 . 0 0 "[ . 1 . 2]" 1
93 1 9 PHE H 1 9 PHE QD 4.710 . 7.620 4.209 4.080 4.287 . 0 0 "[ . 1 . 2]" 1
94 1 9 PHE H 1 9 PHE QE 4.710 . 7.620 6.221 6.161 6.281 . 0 0 "[ . 1 . 2]" 1
95 1 9 PHE H 1 16 CYS HA 3.650 . 5.500 4.263 3.734 4.473 . 0 0 "[ . 1 . 2]" 1
96 1 9 PHE H 1 16 CYS HB2 3.650 . 5.500 4.488 3.928 4.773 . 0 0 "[ . 1 . 2]" 1
97 1 9 PHE H 1 16 CYS HB3 3.650 . 5.500 5.589 5.521 5.635 0.135 16 0 "[ . 1 . 2]" 1
98 1 9 PHE H 1 17 ILE H 2.580 . 3.360 2.520 2.276 2.739 . 0 0 "[ . 1 . 2]" 1
99 1 9 PHE H 1 17 ILE MG 3.915 . 6.030 4.600 4.463 4.766 . 0 0 "[ . 1 . 2]" 1
100 1 9 PHE H 1 17 ILE HG12 3.110 . 4.420 3.790 3.563 3.910 . 0 0 "[ . 1 . 2]" 1
101 1 9 PHE H 1 17 ILE HG13 3.650 . 5.500 2.666 2.398 2.988 . 0 0 "[ . 1 . 2]" 1
102 1 9 PHE H 1 17 ILE MD 4.165 . 6.530 4.140 3.921 4.512 . 0 0 "[ . 1 . 2]" 1
103 1 9 PHE H 1 19 GLY HA2 3.650 . 5.500 5.154 4.939 5.363 . 0 0 "[ . 1 . 2]" 1
104 1 9 PHE H 1 19 GLY HA3 3.650 . 5.500 5.300 4.957 5.510 0.010 11 0 "[ . 1 . 2]" 1
105 1 9 PHE HA 1 10 GLN H 2.300 . 2.800 2.426 2.345 2.533 . 0 0 "[ . 1 . 2]" 1
106 1 9 PHE HB2 1 10 GLN H 3.650 . 5.500 3.890 3.758 4.022 . 0 0 "[ . 1 . 2]" 1
107 1 9 PHE HB3 1 10 GLN H 3.200 . 4.600 3.764 3.574 3.910 . 0 0 "[ . 1 . 2]" 1
108 1 9 PHE HB3 1 17 ILE H 3.650 . 5.500 3.391 2.883 3.611 . 0 0 "[ . 1 . 2]" 1
109 1 9 PHE HB3 1 17 ILE HG12 2.920 . 4.040 2.227 1.993 2.415 . 0 0 "[ . 1 . 2]" 1
110 1 9 PHE HB3 1 17 ILE HG13 2.660 . 3.520 1.804 1.771 1.873 0.029 2 0 "[ . 1 . 2]" 1
111 1 9 PHE QD 1 10 GLN H 4.710 . 7.620 2.604 2.325 3.020 . 0 0 "[ . 1 . 2]" 1
112 1 9 PHE QD 1 11 CYS H 4.710 . 7.620 3.431 2.316 4.073 . 0 0 "[ . 1 . 2]" 1
113 1 9 PHE QD 1 15 ASN H 4.710 . 7.620 6.484 5.741 6.958 . 0 0 "[ . 1 . 2]" 1
114 1 9 PHE QD 1 17 ILE H 4.710 . 7.620 4.278 3.791 4.549 . 0 0 "[ . 1 . 2]" 1
115 1 9 PHE QD 1 17 ILE MG 5.225 . 8.650 3.276 2.916 3.474 . 0 0 "[ . 1 . 2]" 1
116 1 9 PHE QD 1 17 ILE HG12 4.245 . 6.690 1.886 1.801 2.424 . 0 0 "[ . 1 . 2]" 1
117 1 9 PHE QD 1 17 ILE HG13 4.710 . 7.620 3.094 2.880 3.691 . 0 0 "[ . 1 . 2]" 1
118 1 9 PHE QD 1 17 ILE MD 4.835 . 7.870 2.416 1.832 3.374 . 0 0 "[ . 1 . 2]" 1
119 1 9 PHE QE 1 34 ASP HA 4.710 . 7.620 2.999 2.353 3.993 . 0 0 "[ . 1 . 2]" 1
120 1 9 PHE HZ 1 11 CYS HA 2.875 . 3.950 3.582 3.241 3.936 . 0 0 "[ . 1 . 2]" 1
121 1 9 PHE HZ 1 12 SER H 3.650 . 5.500 3.985 3.534 5.153 . 0 0 "[ . 1 . 2]" 1
122 1 9 PHE HZ 1 34 ASP H 3.650 . 5.500 4.759 3.855 5.307 . 0 0 "[ . 1 . 2]" 1
123 1 9 PHE HZ 1 34 ASP HA 3.385 . 4.970 3.652 3.190 4.243 . 0 0 "[ . 1 . 2]" 1
124 1 9 PHE HZ 1 34 ASP HB3 3.310 . 4.820 4.743 4.159 4.882 0.062 20 0 "[ . 1 . 2]" 1
125 1 10 GLN H 1 10 GLN HA 2.535 . 3.270 2.997 2.990 3.003 . 0 0 "[ . 1 . 2]" 1
126 1 10 GLN H 1 10 GLN HB2 2.640 . 3.480 2.674 2.444 2.986 . 0 0 "[ . 1 . 2]" 1
127 1 10 GLN H 1 10 GLN HB3 2.905 . 4.010 3.741 3.681 3.827 . 0 0 "[ . 1 . 2]" 1
128 1 10 GLN H 1 10 GLN QG 4.090 . 6.380 2.589 1.898 3.578 . 0 0 "[ . 1 . 2]" 1
129 1 10 GLN H 1 11 CYS H 3.230 . 4.660 3.915 3.780 4.048 . 0 0 "[ . 1 . 2]" 1
130 1 10 GLN H 1 17 ILE HG12 3.150 . 4.500 4.615 4.576 4.687 0.187 2 0 "[ . 1 . 2]" 1
131 1 10 GLN H 1 17 ILE MD 4.165 . 6.530 5.317 5.166 5.432 . 0 0 "[ . 1 . 2]" 1
132 1 10 GLN HA 1 16 CYS H 3.650 . 5.500 4.405 3.614 4.903 . 0 0 "[ . 1 . 2]" 1
133 1 10 GLN HA 1 16 CYS HA 3.650 . 5.500 2.234 1.797 2.846 0.003 12 0 "[ . 1 . 2]" 1
134 1 10 GLN HB2 1 11 CYS H 3.385 . 4.970 4.408 4.250 4.521 . 0 0 "[ . 1 . 2]" 1
135 1 10 GLN HB3 1 10 GLN HE22 3.650 . 5.500 4.792 4.189 5.370 . 0 0 "[ . 1 . 2]" 1
136 1 10 GLN HB3 1 11 CYS H 3.650 . 5.500 4.103 3.969 4.215 . 0 0 "[ . 1 . 2]" 1
137 1 10 GLN QG 1 11 CYS H 4.090 . 6.380 4.758 4.351 4.943 . 0 0 "[ . 1 . 2]" 1
138 1 11 CYS H 1 11 CYS HA 2.285 . 2.770 2.811 2.773 2.886 0.116 19 0 "[ . 1 . 2]" 1
139 1 11 CYS H 1 11 CYS HB2 2.440 . 3.080 2.565 2.403 2.692 . 0 0 "[ . 1 . 2]" 1
140 1 11 CYS H 1 11 CYS HB3 3.045 . 4.290 3.545 3.507 3.568 . 0 0 "[ . 1 . 2]" 1
141 1 11 CYS H 1 14 GLY H 3.650 . 5.500 4.703 3.983 5.173 . 0 0 "[ . 1 . 2]" 1
142 1 11 CYS H 1 15 ASN HB2 3.650 . 5.500 5.396 5.171 5.594 0.094 12 0 "[ . 1 . 2]" 1
143 1 11 CYS H 1 15 ASN HB3 3.650 . 5.500 4.267 3.630 5.422 . 0 0 "[ . 1 . 2]" 1
144 1 11 CYS H 1 16 CYS HA 3.015 . 4.230 3.060 2.471 3.981 . 0 0 "[ . 1 . 2]" 1
145 1 11 CYS H 1 17 ILE HG12 3.650 . 5.500 3.538 3.238 3.965 . 0 0 "[ . 1 . 2]" 1
146 1 11 CYS H 1 17 ILE MD 4.165 . 6.530 4.838 4.604 5.204 . 0 0 "[ . 1 . 2]" 1
147 1 11 CYS HA 1 12 SER H 2.485 . 3.170 2.204 2.174 2.221 . 0 0 "[ . 1 . 2]" 1
148 1 11 CYS HB2 1 12 SER H 3.340 . 4.880 4.184 4.116 4.294 . 0 0 "[ . 1 . 2]" 1
149 1 11 CYS HB2 1 13 ASP H 2.845 . 3.890 3.871 3.387 3.935 0.045 16 0 "[ . 1 . 2]" 1
150 1 11 CYS HB2 1 14 GLY H 2.860 . 3.920 3.009 1.871 3.928 0.008 10 0 "[ . 1 . 2]" 1
151 1 11 CYS HB2 1 15 ASN H 2.440 . 3.080 2.240 1.929 2.626 . 0 0 "[ . 1 . 2]" 1
152 1 11 CYS HB3 1 12 SER H 2.595 . 3.390 3.410 3.367 3.515 0.125 19 0 "[ . 1 . 2]" 1
153 1 11 CYS HB3 1 13 ASP H 3.045 . 4.290 3.179 2.649 3.504 . 0 0 "[ . 1 . 2]" 1
154 1 11 CYS HB3 1 15 ASN H 3.150 . 4.500 3.736 3.361 4.013 . 0 0 "[ . 1 . 2]" 1
155 1 12 SER H 1 12 SER HA 2.705 . 3.610 2.787 2.756 2.817 . 0 0 "[ . 1 . 2]" 1
156 1 12 SER H 1 12 SER HB2 2.905 . 4.010 2.405 1.950 3.417 . 0 0 "[ . 1 . 2]" 1
157 1 12 SER H 1 12 SER HB3 2.505 . 3.210 2.633 2.030 3.209 . 0 0 "[ . 1 . 2]" 1
158 1 12 SER H 1 13 ASP H 2.780 . 3.760 2.921 2.755 3.033 . 0 0 "[ . 1 . 2]" 1
159 1 12 SER H 1 33 SER HB2 3.125 . 4.450 2.858 2.182 4.342 . 0 0 "[ . 1 . 2]" 1
160 1 12 SER HA 1 12 SER HB3 2.795 . 3.790 2.942 2.672 3.036 . 0 0 "[ . 1 . 2]" 1
161 1 12 SER HA 1 13 ASP H 3.635 . 5.470 3.570 3.485 3.593 . 0 0 "[ . 1 . 2]" 1
162 1 12 SER HA 1 14 GLY H 3.555 . 5.310 3.757 3.361 4.407 . 0 0 "[ . 1 . 2]" 1
163 1 12 SER HB2 1 13 ASP H 3.620 . 5.440 3.679 3.137 4.262 . 0 0 "[ . 1 . 2]" 1
164 1 12 SER HB3 1 13 ASP H 2.735 . 3.670 2.746 2.389 3.478 . 0 0 "[ . 1 . 2]" 1
165 1 13 ASP H 1 13 ASP HA 2.625 . 3.450 2.846 2.777 3.002 . 0 0 "[ . 1 . 2]" 1
166 1 13 ASP H 1 13 ASP HB2 2.690 . 3.580 2.543 2.035 3.533 . 0 0 "[ . 1 . 2]" 1
167 1 13 ASP H 1 13 ASP HB3 2.485 . 3.170 2.648 2.250 3.175 0.005 14 0 "[ . 1 . 2]" 1
168 1 13 ASP H 1 14 GLY H 2.520 . 3.240 2.651 2.055 2.813 . 0 0 "[ . 1 . 2]" 1
169 1 13 ASP HA 1 13 ASP HB3 2.735 . 3.670 2.939 2.526 3.039 . 0 0 "[ . 1 . 2]" 1
170 1 13 ASP HB2 1 14 GLY H 3.185 . 4.570 4.010 3.655 4.513 . 0 0 "[ . 1 . 2]" 1
171 1 13 ASP HB3 1 14 GLY H 3.650 . 5.500 3.303 2.849 3.994 . 0 0 "[ . 1 . 2]" 1
172 1 14 GLY H 1 14 GLY HA3 2.550 . 3.300 2.891 2.512 2.987 . 0 0 "[ . 1 . 2]" 1
173 1 14 GLY H 1 14 GLY HA2 2.395 . 2.990 2.578 2.349 2.999 0.009 19 0 "[ . 1 . 2]" 1
174 1 14 GLY H 1 15 ASN H 2.485 . 3.170 2.159 1.844 2.552 . 0 0 "[ . 1 . 2]" 1
175 1 14 GLY HA3 1 15 ASN H 2.860 . 3.920 3.505 3.044 3.607 . 0 0 "[ . 1 . 2]" 1
176 1 14 GLY HA2 1 15 ASN H 2.920 . 4.040 2.883 2.722 3.471 . 0 0 "[ . 1 . 2]" 1
177 1 15 ASN H 1 15 ASN HA 2.580 . 3.360 2.852 2.309 3.000 . 0 0 "[ . 1 . 2]" 1
178 1 15 ASN H 1 15 ASN HB2 2.765 . 3.730 3.524 3.327 3.904 0.174 20 0 "[ . 1 . 2]" 1
179 1 15 ASN H 1 15 ASN HB3 2.485 . 3.170 2.706 2.492 3.176 0.006 19 0 "[ . 1 . 2]" 1
180 1 15 ASN H 1 15 ASN HD22 3.650 . 5.500 5.517 5.096 5.615 0.115 12 0 "[ . 1 . 2]" 1
181 1 15 ASN H 1 16 CYS H 3.060 . 4.320 4.358 4.047 4.579 0.259 20 0 "[ . 1 . 2]" 1
182 1 15 ASN HA 1 15 ASN HB3 2.860 . 3.920 2.941 2.416 3.028 . 0 0 "[ . 1 . 2]" 1
183 1 15 ASN HA 1 16 CYS H 2.270 . 2.740 2.446 2.187 2.840 0.100 20 0 "[ . 1 . 2]" 1
184 1 15 ASN HD22 1 16 CYS HB2 3.650 . 5.500 5.179 4.582 5.555 0.055 12 0 "[ . 1 . 2]" 1
185 1 16 CYS H 1 16 CYS HA 2.955 . 4.110 2.932 2.815 2.999 . 0 0 "[ . 1 . 2]" 1
186 1 16 CYS H 1 16 CYS HB2 2.905 . 4.010 3.604 3.523 3.786 . 0 0 "[ . 1 . 2]" 1
187 1 16 CYS H 1 16 CYS HB3 2.455 . 3.110 2.858 2.301 3.217 0.107 1 0 "[ . 1 . 2]" 1
188 1 16 CYS H 1 17 ILE H 3.650 . 5.500 4.592 4.495 4.688 . 0 0 "[ . 1 . 2]" 1
189 1 16 CYS H 1 17 ILE MG 4.165 . 6.530 3.903 3.608 4.250 . 0 0 "[ . 1 . 2]" 1
190 1 16 CYS HA 1 17 ILE H 2.380 . 2.960 2.323 2.153 2.477 . 0 0 "[ . 1 . 2]" 1
191 1 16 CYS HB2 1 17 ILE H 2.970 . 4.140 2.868 2.504 3.417 . 0 0 "[ . 1 . 2]" 1
192 1 16 CYS HB3 1 17 ILE H 3.650 . 5.500 3.936 3.796 4.208 . 0 0 "[ . 1 . 2]" 1
193 1 17 ILE H 1 17 ILE HB 2.890 . 3.980 3.946 3.921 3.965 . 0 0 "[ . 1 . 2]" 1
194 1 17 ILE H 1 17 ILE MG 4.165 . 6.530 2.852 2.770 2.939 . 0 0 "[ . 1 . 2]" 1
195 1 17 ILE H 1 17 ILE HG12 2.580 . 3.360 2.990 2.743 3.120 . 0 0 "[ . 1 . 2]" 1
196 1 17 ILE H 1 17 ILE HG13 3.150 . 4.500 2.651 2.496 2.862 . 0 0 "[ . 1 . 2]" 1
197 1 17 ILE H 1 17 ILE MD 4.165 . 6.530 4.144 4.072 4.206 . 0 0 "[ . 1 . 2]" 1
198 1 17 ILE H 1 18 HIS H 3.650 . 5.500 4.366 4.328 4.403 . 0 0 "[ . 1 . 2]" 1
199 1 17 ILE HA 1 17 ILE HB 2.455 . 3.110 2.422 2.399 2.450 . 0 0 "[ . 1 . 2]" 1
200 1 17 ILE HA 1 17 ILE MG 3.205 . 4.610 2.417 2.368 2.461 . 0 0 "[ . 1 . 2]" 1
201 1 17 ILE HA 1 18 HIS H 2.520 . 3.240 2.290 2.259 2.319 . 0 0 "[ . 1 . 2]" 1
202 1 17 ILE HB 1 17 ILE HG12 2.675 . 3.550 2.957 2.934 2.998 . 0 0 "[ . 1 . 2]" 1
203 1 17 ILE HB 1 18 HIS H 2.380 . 2.960 3.006 2.967 3.057 0.097 14 0 "[ . 1 . 2]" 1
204 1 17 ILE HG12 1 17 ILE MG 3.000 . 4.200 2.129 2.009 2.190 . 0 0 "[ . 1 . 2]" 1
205 1 17 ILE MG 1 18 HIS H 4.165 . 6.530 4.053 3.994 4.131 . 0 0 "[ . 1 . 2]" 1
206 1 17 ILE MG 1 28 ASP HA 4.165 . 6.530 4.642 4.357 5.126 . 0 0 "[ . 1 . 2]" 1
207 1 17 ILE MG 1 28 ASP HB2 3.665 . 5.530 4.090 3.264 4.407 . 0 0 "[ . 1 . 2]" 1
208 1 17 ILE MG 1 28 ASP HB3 3.325 . 4.850 2.896 2.460 3.875 . 0 0 "[ . 1 . 2]" 1
209 1 17 ILE MG 1 29 CYS H 4.165 . 6.530 3.998 3.791 4.365 . 0 0 "[ . 1 . 2]" 1
210 1 17 ILE MG 1 30 LYS H 4.165 . 6.530 5.314 5.218 5.392 . 0 0 "[ . 1 . 2]" 1
211 1 17 ILE HG13 1 18 HIS H 2.875 . 3.950 3.941 3.776 4.013 0.063 18 0 "[ . 1 . 2]" 1
212 1 17 ILE MD 1 19 GLY H 4.165 . 6.530 4.568 4.423 4.963 . 0 0 "[ . 1 . 2]" 1
213 1 17 ILE MD 1 20 SER H 4.165 . 6.530 5.283 5.219 5.383 . 0 0 "[ . 1 . 2]" 1
214 1 17 ILE MD 1 21 ARG H 4.165 . 6.530 4.358 4.234 4.534 . 0 0 "[ . 1 . 2]" 1
215 1 17 ILE MD 1 21 ARG HB3 3.310 . 4.820 3.862 3.380 3.972 . 0 0 "[ . 1 . 2]" 1
216 1 17 ILE MD 1 22 GLN H 4.165 . 6.530 4.849 4.731 5.093 . 0 0 "[ . 1 . 2]" 1
217 1 17 ILE MD 1 23 CYS H 4.165 . 6.530 4.351 3.956 5.088 . 0 0 "[ . 1 . 2]" 1
218 1 17 ILE MD 1 28 ASP H 4.165 . 6.530 4.276 3.829 4.537 . 0 0 "[ . 1 . 2]" 1
219 1 17 ILE MD 1 28 ASP HB2 3.235 . 4.670 2.801 2.109 3.044 . 0 0 "[ . 1 . 2]" 1
220 1 17 ILE MD 1 34 ASP H 4.165 . 6.530 4.343 3.877 4.723 . 0 0 "[ . 1 . 2]" 1
221 1 17 ILE MD 1 34 ASP HB2 3.665 . 5.530 2.135 1.784 2.608 0.016 16 0 "[ . 1 . 2]" 1
222 1 17 ILE MD 1 34 ASP HB3 3.530 . 5.260 2.182 1.837 3.007 . 0 0 "[ . 1 . 2]" 1
223 1 18 HIS H 1 18 HIS HA 2.890 . 3.980 2.914 2.909 2.919 . 0 0 "[ . 1 . 2]" 1
224 1 18 HIS H 1 18 HIS HB2 2.705 . 3.610 2.026 1.974 2.110 . 0 0 "[ . 1 . 2]" 1
225 1 18 HIS H 1 18 HIS HB3 2.485 . 3.170 3.030 2.893 3.170 . 0 0 "[ . 1 . 2]" 1
226 1 18 HIS H 1 19 GLY H 3.150 . 4.500 4.552 4.523 4.567 0.067 18 0 "[ . 1 . 2]" 1
227 1 18 HIS H 1 21 ARG HB3 3.650 . 5.500 5.556 5.531 5.583 0.083 18 0 "[ . 1 . 2]" 1
228 1 18 HIS HA 1 19 GLY H 2.300 . 2.800 2.232 2.221 2.251 . 0 0 "[ . 1 . 2]" 1
229 1 18 HIS HB2 1 18 HIS HE1 3.510 . 5.220 5.096 5.026 5.303 0.083 14 0 "[ . 1 . 2]" 1
230 1 18 HIS HB2 1 19 GLY H 3.650 . 5.500 4.583 4.548 4.628 . 0 0 "[ . 1 . 2]" 1
231 1 18 HIS HB2 1 20 SER H 3.060 . 4.320 4.137 4.050 4.218 . 0 0 "[ . 1 . 2]" 1
232 1 18 HIS HB2 1 21 ARG H 3.650 . 5.500 4.891 4.665 5.132 . 0 0 "[ . 1 . 2]" 1
233 1 18 HIS HB3 1 18 HIS HD2 3.650 . 5.500 2.931 2.807 3.403 . 0 0 "[ . 1 . 2]" 1
234 1 18 HIS HB3 1 19 GLY H 3.495 . 5.190 3.874 3.770 4.018 . 0 0 "[ . 1 . 2]" 1
235 1 18 HIS HB3 1 20 SER H 2.955 . 4.110 2.547 2.414 2.721 . 0 0 "[ . 1 . 2]" 1
236 1 18 HIS HB3 1 21 ARG H 3.650 . 5.500 3.413 3.345 3.603 . 0 0 "[ . 1 . 2]" 1
237 1 19 GLY H 1 19 GLY HA2 2.625 . 3.450 2.836 2.821 2.850 . 0 0 "[ . 1 . 2]" 1
238 1 19 GLY H 1 19 GLY HA3 2.225 . 2.650 2.357 2.354 2.367 . 0 0 "[ . 1 . 2]" 1
239 1 19 GLY H 1 20 SER H 2.520 . 3.240 2.772 2.720 2.870 . 0 0 "[ . 1 . 2]" 1
240 1 19 GLY H 1 22 GLN HB2 3.200 . 4.600 4.642 4.611 4.704 0.104 16 0 "[ . 1 . 2]" 1
241 1 19 GLY HA2 1 20 SER H 3.650 . 5.500 3.352 3.266 3.386 . 0 0 "[ . 1 . 2]" 1
242 1 19 GLY HA2 1 21 ARG H 3.650 . 5.500 3.111 3.014 3.160 . 0 0 "[ . 1 . 2]" 1
243 1 19 GLY HA2 1 22 GLN H 3.650 . 5.500 3.102 2.769 3.281 . 0 0 "[ . 1 . 2]" 1
244 1 19 GLY HA2 1 22 GLN HA 2.935 . 4.070 3.048 2.952 3.248 . 0 0 "[ . 1 . 2]" 1
245 1 19 GLY HA3 1 20 SER H 3.110 . 4.420 3.329 3.297 3.414 . 0 0 "[ . 1 . 2]" 1
246 1 19 GLY HA3 1 21 ARG H 3.650 . 5.500 4.109 4.072 4.127 . 0 0 "[ . 1 . 2]" 1
247 1 20 SER H 1 20 SER HA 2.705 . 3.610 2.844 2.830 2.869 . 0 0 "[ . 1 . 2]" 1
248 1 20 SER H 1 20 SER HB2 2.425 . 3.050 2.366 1.966 3.087 0.037 19 0 "[ . 1 . 2]" 1
249 1 20 SER H 1 20 SER HB3 2.535 . 3.270 2.707 2.065 3.314 0.044 19 0 "[ . 1 . 2]" 1
250 1 20 SER H 1 21 ARG H 2.550 . 3.300 2.468 2.366 2.509 . 0 0 "[ . 1 . 2]" 1
251 1 20 SER H 1 21 ARG QG 4.090 . 6.380 5.732 5.703 5.771 . 0 0 "[ . 1 . 2]" 1
252 1 20 SER HA 1 21 ARG H 2.970 . 4.140 3.445 3.436 3.448 . 0 0 "[ . 1 . 2]" 1
253 1 20 SER HA 1 22 GLN H 3.075 . 4.350 3.991 3.748 4.105 . 0 0 "[ . 1 . 2]" 1
254 1 20 SER HB2 1 21 ARG H 3.650 . 5.500 3.674 3.023 4.156 . 0 0 "[ . 1 . 2]" 1
255 1 21 ARG H 1 21 ARG HA 2.830 . 3.860 2.989 2.983 2.991 . 0 0 "[ . 1 . 2]" 1
256 1 21 ARG H 1 21 ARG HB2 2.955 . 4.110 2.307 2.202 2.345 . 0 0 "[ . 1 . 2]" 1
257 1 21 ARG H 1 21 ARG HB3 2.565 . 3.330 3.115 2.944 3.187 . 0 0 "[ . 1 . 2]" 1
258 1 21 ARG H 1 21 ARG QG 3.530 . 5.260 3.796 3.754 3.859 . 0 0 "[ . 1 . 2]" 1
259 1 21 ARG H 1 21 ARG QD 4.090 . 6.380 4.582 4.240 4.867 . 0 0 "[ . 1 . 2]" 1
260 1 21 ARG H 1 22 GLN H 2.455 . 3.110 2.788 2.395 2.970 . 0 0 "[ . 1 . 2]" 1
261 1 21 ARG H 1 22 GLN HB2 3.650 . 5.500 3.976 3.946 4.020 . 0 0 "[ . 1 . 2]" 1
262 1 21 ARG HA 1 21 ARG HB2 2.550 . 3.300 2.844 2.769 2.875 . 0 0 "[ . 1 . 2]" 1
263 1 21 ARG HA 1 22 GLN H 3.435 . 5.070 2.866 2.750 3.132 . 0 0 "[ . 1 . 2]" 1
264 1 21 ARG HB2 1 22 GLN H 3.650 . 5.500 4.357 4.132 4.458 . 0 0 "[ . 1 . 2]" 1
265 1 21 ARG HB3 1 22 GLN H 3.650 . 5.500 4.213 3.906 4.295 . 0 0 "[ . 1 . 2]" 1
266 1 22 GLN H 1 22 GLN HA 2.660 . 3.520 2.913 2.826 2.952 . 0 0 "[ . 1 . 2]" 1
267 1 22 GLN H 1 22 GLN HB2 2.440 . 3.080 2.109 2.063 2.151 . 0 0 "[ . 1 . 2]" 1
268 1 22 GLN H 1 22 GLN HB3 3.650 . 5.500 2.927 2.802 2.993 . 0 0 "[ . 1 . 2]" 1
269 1 22 GLN H 1 22 GLN HG2 3.650 . 5.500 4.499 4.469 4.520 . 0 0 "[ . 1 . 2]" 1
270 1 22 GLN H 1 22 GLN HG3 2.875 . 3.950 4.003 3.959 4.048 0.098 20 0 "[ . 1 . 2]" 1
271 1 22 GLN HA 1 22 GLN HG3 3.650 . 5.500 2.303 2.271 2.332 . 0 0 "[ . 1 . 2]" 1
272 1 22 GLN HA 1 23 CYS H 2.270 . 2.740 2.295 2.236 2.369 . 0 0 "[ . 1 . 2]" 1
273 1 22 GLN HA 1 24 ASP H 3.650 . 5.500 4.875 3.697 5.181 . 0 0 "[ . 1 . 2]" 1
274 1 22 GLN HA 1 34 ASP HB2 2.890 . 3.980 3.475 3.156 4.070 0.090 20 0 "[ . 1 . 2]" 1
275 1 22 GLN HB2 1 22 GLN HG2 2.550 . 3.300 3.029 3.025 3.031 . 0 0 "[ . 1 . 2]" 1
276 1 22 GLN HB2 1 22 GLN HG3 2.145 . 2.490 2.466 2.455 2.484 . 0 0 "[ . 1 . 2]" 1
277 1 22 GLN HB2 1 23 CYS H 3.650 . 5.500 4.394 4.224 4.447 . 0 0 "[ . 1 . 2]" 1
278 1 22 GLN HB3 1 22 GLN HG2 2.130 . 2.460 2.457 2.443 2.468 0.008 15 0 "[ . 1 . 2]" 1
279 1 22 GLN HB3 1 22 GLN HE21 3.650 . 5.500 3.626 1.953 4.521 . 0 0 "[ . 1 . 2]" 1
280 1 22 GLN HB3 1 22 GLN HE22 3.650 . 5.500 4.232 3.515 4.692 . 0 0 "[ . 1 . 2]" 1
281 1 22 GLN HB3 1 23 CYS H 2.705 . 3.610 3.621 3.340 3.713 0.103 11 0 "[ . 1 . 2]" 1
282 1 22 GLN HG2 1 23 CYS H 3.480 . 5.160 2.764 2.347 2.931 . 0 0 "[ . 1 . 2]" 1
283 1 22 GLN HG3 1 23 CYS H 3.650 . 5.500 3.691 3.277 3.879 . 0 0 "[ . 1 . 2]" 1
284 1 23 CYS H 1 23 CYS HA 2.330 . 2.860 2.399 2.383 2.446 . 0 0 "[ . 1 . 2]" 1
285 1 23 CYS H 1 23 CYS HB2 3.650 . 5.500 2.981 2.674 3.398 . 0 0 "[ . 1 . 2]" 1
286 1 23 CYS H 1 23 CYS HB3 3.650 . 5.500 3.805 3.346 3.975 . 0 0 "[ . 1 . 2]" 1
287 1 23 CYS H 1 24 ASP H 2.720 . 3.640 3.608 3.071 3.728 0.088 2 0 "[ . 1 . 2]" 1
288 1 23 CYS H 1 24 ASP HB3 3.435 . 5.070 4.725 4.477 5.272 0.202 17 0 "[ . 1 . 2]" 1
289 1 23 CYS H 1 34 ASP HB2 3.635 . 5.470 3.439 2.808 4.950 . 0 0 "[ . 1 . 2]" 1
290 1 23 CYS H 1 34 ASP HB3 3.650 . 5.500 5.005 4.557 5.605 0.105 18 0 "[ . 1 . 2]" 1
291 1 23 CYS HA 1 24 ASP H 2.595 . 3.390 2.433 2.314 3.027 . 0 0 "[ . 1 . 2]" 1
292 1 23 CYS HA 1 25 ARG H 2.845 . 3.890 3.547 3.138 3.863 . 0 0 "[ . 1 . 2]" 1
293 1 24 ASP H 1 24 ASP HA 2.795 . 3.790 2.971 2.938 2.997 . 0 0 "[ . 1 . 2]" 1
294 1 24 ASP H 1 24 ASP HB2 3.650 . 5.500 3.837 3.554 3.935 . 0 0 "[ . 1 . 2]" 1
295 1 24 ASP H 1 24 ASP HB3 3.650 . 5.500 2.836 2.298 3.443 . 0 0 "[ . 1 . 2]" 1
296 1 24 ASP H 1 25 ARG H 2.270 . 2.740 2.274 1.827 2.798 0.058 18 0 "[ . 1 . 2]" 1
297 1 24 ASP H 1 25 ARG HA 3.650 . 5.500 4.363 4.160 5.005 . 0 0 "[ . 1 . 2]" 1
298 1 24 ASP H 1 25 ARG QG 4.090 . 6.380 5.268 4.494 5.739 . 0 0 "[ . 1 . 2]" 1
299 1 24 ASP H 1 26 GLU H 3.650 . 5.500 2.958 2.717 3.766 . 0 0 "[ . 1 . 2]" 1
300 1 24 ASP H 1 26 GLU QG 4.090 . 6.380 5.662 4.497 5.827 . 0 0 "[ . 1 . 2]" 1
301 1 24 ASP HA 1 24 ASP HB3 2.815 . 3.830 2.674 2.356 2.831 . 0 0 "[ . 1 . 2]" 1
302 1 24 ASP HA 1 25 ARG H 3.650 . 5.500 3.049 2.835 3.273 . 0 0 "[ . 1 . 2]" 1
303 1 24 ASP HB3 1 25 ARG H 3.650 . 5.500 4.396 4.042 4.693 . 0 0 "[ . 1 . 2]" 1
304 1 25 ARG H 1 25 ARG HA 2.175 . 2.550 2.372 2.367 2.383 . 0 0 "[ . 1 . 2]" 1
305 1 25 ARG H 1 25 ARG HB2 3.215 . 4.630 3.164 2.904 3.674 . 0 0 "[ . 1 . 2]" 1
306 1 25 ARG H 1 25 ARG HB3 3.090 . 4.380 3.975 3.801 4.080 . 0 0 "[ . 1 . 2]" 1
307 1 25 ARG H 1 25 ARG QG 3.590 . 5.380 3.278 2.485 4.037 . 0 0 "[ . 1 . 2]" 1
308 1 25 ARG H 1 25 ARG QD 4.090 . 6.380 4.713 3.303 5.335 . 0 0 "[ . 1 . 2]" 1
309 1 25 ARG H 1 26 GLU H 2.660 . 3.520 2.677 2.497 2.880 . 0 0 "[ . 1 . 2]" 1
310 1 25 ARG H 1 36 VAL HA 3.650 . 5.500 5.565 5.356 5.628 0.128 10 0 "[ . 1 . 2]" 1
311 1 25 ARG HA 1 25 ARG HB2 2.610 . 3.420 2.883 2.653 3.042 . 0 0 "[ . 1 . 2]" 1
312 1 25 ARG HA 1 25 ARG HB3 2.470 . 3.140 2.781 2.392 3.004 . 0 0 "[ . 1 . 2]" 1
313 1 25 ARG HA 1 26 GLU H 2.875 . 3.950 2.860 2.759 2.948 . 0 0 "[ . 1 . 2]" 1
314 1 25 ARG QG 1 26 GLU H 4.090 . 6.380 4.469 4.302 4.650 . 0 0 "[ . 1 . 2]" 1
315 1 26 GLU H 1 26 GLU HA 2.705 . 3.610 2.971 2.945 2.990 . 0 0 "[ . 1 . 2]" 1
316 1 26 GLU H 1 26 GLU QB 3.590 . 5.380 2.608 2.529 2.875 . 0 0 "[ . 1 . 2]" 1
317 1 26 GLU H 1 26 GLU QG 3.240 . 4.680 3.997 2.816 4.286 . 0 0 "[ . 1 . 2]" 1
318 1 26 GLU H 1 27 TYR H 3.650 . 5.500 3.830 3.197 4.202 . 0 0 "[ . 1 . 2]" 1
319 1 26 GLU H 1 27 TYR QD 4.160 . 6.520 4.803 3.533 5.312 . 0 0 "[ . 1 . 2]" 1
320 1 26 GLU H 1 36 VAL HB 3.650 . 5.500 5.600 5.531 5.752 0.252 9 0 "[ . 1 . 2]" 1
321 1 26 GLU HA 1 26 GLU QG 3.500 . 5.200 2.381 2.066 3.071 . 0 0 "[ . 1 . 2]" 1
322 1 26 GLU HA 1 27 TYR H 2.300 . 2.800 2.223 2.166 2.418 . 0 0 "[ . 1 . 2]" 1
323 1 26 GLU QB 1 27 TYR H 3.685 . 5.570 3.850 3.372 4.018 . 0 0 "[ . 1 . 2]" 1
324 1 26 GLU QG 1 27 TYR H 3.590 . 5.380 3.814 3.131 4.458 . 0 0 "[ . 1 . 2]" 1
325 1 27 TYR H 1 27 TYR HA 2.470 . 3.140 2.794 2.687 2.908 . 0 0 "[ . 1 . 2]" 1
326 1 27 TYR H 1 27 TYR QB 2.990 . 4.180 2.465 2.375 2.679 . 0 0 "[ . 1 . 2]" 1
327 1 27 TYR H 1 27 TYR QD 4.720 . 7.640 2.034 1.823 2.635 . 0 0 "[ . 1 . 2]" 1
328 1 27 TYR H 1 30 LYS QG 4.090 . 6.380 5.763 5.668 5.820 . 0 0 "[ . 1 . 2]" 1
329 1 27 TYR H 1 36 VAL H 3.280 . 4.760 4.841 4.663 4.891 0.131 8 0 "[ . 1 . 2]" 1
330 1 27 TYR H 1 36 VAL HB 3.650 . 5.500 4.815 4.283 5.009 . 0 0 "[ . 1 . 2]" 1
331 1 27 TYR HA 1 27 TYR QD 4.365 . 6.930 2.698 1.968 3.002 . 0 0 "[ . 1 . 2]" 1
332 1 27 TYR HA 1 28 ASP H 2.255 . 2.710 2.490 2.342 2.575 . 0 0 "[ . 1 . 2]" 1
333 1 27 TYR HA 1 29 CYS H 2.905 . 4.010 3.318 3.099 3.739 . 0 0 "[ . 1 . 2]" 1
334 1 27 TYR HA 1 30 LYS H 2.580 . 3.360 3.163 3.029 3.402 0.042 11 0 "[ . 1 . 2]" 1
335 1 27 TYR QB 1 28 ASP H 4.090 . 6.380 3.877 3.805 3.911 . 0 0 "[ . 1 . 2]" 1
336 1 27 TYR QB 1 29 CYS H 4.090 . 6.380 4.068 3.650 4.452 . 0 0 "[ . 1 . 2]" 1
337 1 27 TYR QB 1 32 LEU MD2 4.600 . 7.400 3.177 2.281 3.646 . 0 0 "[ . 1 . 2]" 1
338 1 27 TYR QD 1 28 ASP H 4.720 . 7.640 4.733 4.052 5.022 . 0 0 "[ . 1 . 2]" 1
339 1 27 TYR QD 1 32 LEU HA 4.720 . 7.640 3.540 3.098 4.794 . 0 0 "[ . 1 . 2]" 1
340 1 27 TYR QD 1 32 LEU HB3 4.130 . 6.460 4.858 4.572 5.900 . 0 0 "[ . 1 . 2]" 1
341 1 27 TYR QD 1 32 LEU MD2 5.235 . 8.670 2.123 1.784 3.187 0.016 17 0 "[ . 1 . 2]" 1
342 1 27 TYR QE 1 32 LEU HB3 4.080 . 6.360 4.617 4.025 6.051 . 0 0 "[ . 1 . 2]" 1
343 1 27 TYR QE 1 35 GLU HG3 4.715 . 7.630 5.980 3.186 6.908 . 0 0 "[ . 1 . 2]" 1
344 1 27 TYR QE 1 36 VAL H 4.715 . 7.630 4.451 3.035 4.976 . 0 0 "[ . 1 . 2]" 1
345 1 27 TYR QD 1 36 VAL HB 4.715 . 7.630 2.839 2.089 3.233 . 0 0 "[ . 1 . 2]" 1
346 1 27 TYR QE 1 36 VAL HB 4.715 . 7.630 3.080 2.542 3.451 . 0 0 "[ . 1 . 2]" 1
347 1 28 ASP H 1 28 ASP HB2 2.440 . 3.080 2.064 1.992 2.386 . 0 0 "[ . 1 . 2]" 1
348 1 28 ASP H 1 28 ASP HB3 3.650 . 5.500 3.382 3.272 3.572 . 0 0 "[ . 1 . 2]" 1
349 1 28 ASP H 1 29 CYS H 2.380 . 2.960 2.340 2.111 2.501 . 0 0 "[ . 1 . 2]" 1
350 1 28 ASP H 1 29 CYS HB2 3.650 . 5.500 4.230 3.960 4.335 . 0 0 "[ . 1 . 2]" 1
351 1 28 ASP H 1 30 LYS QG 4.090 . 6.380 5.470 4.808 5.753 . 0 0 "[ . 1 . 2]" 1
352 1 28 ASP H 1 36 VAL HB 3.650 . 5.500 5.527 5.055 5.633 0.133 13 0 "[ . 1 . 2]" 1
353 1 28 ASP HA 1 28 ASP HB3 2.795 . 3.790 2.746 2.500 2.817 . 0 0 "[ . 1 . 2]" 1
354 1 28 ASP HA 1 30 LYS H 2.800 . 3.800 3.916 3.835 3.965 0.165 12 0 "[ . 1 . 2]" 1
355 1 28 ASP HB2 1 29 CYS H 2.780 . 3.760 2.982 2.730 3.065 . 0 0 "[ . 1 . 2]" 1
356 1 28 ASP HB3 1 29 CYS H 3.650 . 5.500 3.355 3.038 3.860 . 0 0 "[ . 1 . 2]" 1
357 1 29 CYS H 1 29 CYS HA 2.470 . 3.140 2.936 2.917 2.948 . 0 0 "[ . 1 . 2]" 1
358 1 29 CYS H 1 29 CYS HB2 2.425 . 3.050 2.177 2.011 2.258 . 0 0 "[ . 1 . 2]" 1
359 1 29 CYS H 1 29 CYS HB3 3.260 . 4.720 3.488 3.360 3.522 . 0 0 "[ . 1 . 2]" 1
360 1 29 CYS H 1 30 LYS H 2.905 . 4.010 2.258 2.202 2.384 . 0 0 "[ . 1 . 2]" 1
361 1 29 CYS H 1 32 LEU HA 3.650 . 5.500 5.172 4.762 5.433 . 0 0 "[ . 1 . 2]" 1
362 1 29 CYS H 1 32 LEU MD2 4.165 . 6.530 5.321 5.055 5.368 . 0 0 "[ . 1 . 2]" 1
363 1 29 CYS H 1 35 GLU HG2 3.650 . 5.500 4.365 3.794 5.580 0.080 13 0 "[ . 1 . 2]" 1
364 1 29 CYS HA 1 30 LYS H 3.150 . 4.500 3.452 3.431 3.471 . 0 0 "[ . 1 . 2]" 1
365 1 29 CYS HA 1 31 ASP H 3.650 . 5.500 3.999 3.954 4.059 . 0 0 "[ . 1 . 2]" 1
366 1 29 CYS HB2 1 30 LYS H 3.650 . 5.500 2.961 2.852 3.111 . 0 0 "[ . 1 . 2]" 1
367 1 29 CYS HB2 1 31 ASP H 3.650 . 5.500 3.715 2.780 4.202 . 0 0 "[ . 1 . 2]" 1
368 1 29 CYS HB2 1 32 LEU H 2.875 . 3.950 3.411 3.151 3.669 . 0 0 "[ . 1 . 2]" 1
369 1 29 CYS HB2 1 33 SER H 2.550 . 3.300 2.697 2.623 2.834 . 0 0 "[ . 1 . 2]" 1
370 1 29 CYS HB2 1 34 ASP H 2.795 . 3.790 2.501 2.206 2.708 . 0 0 "[ . 1 . 2]" 1
371 1 29 CYS HB3 1 30 LYS H 3.650 . 5.500 3.812 3.458 3.933 . 0 0 "[ . 1 . 2]" 1
372 1 29 CYS HB3 1 31 ASP H 2.595 . 3.390 3.088 2.727 3.223 . 0 0 "[ . 1 . 2]" 1
373 1 29 CYS HB3 1 32 LEU H 3.200 . 4.600 3.822 3.117 3.980 . 0 0 "[ . 1 . 2]" 1
374 1 29 CYS HB3 1 33 SER H 2.780 . 3.760 3.753 3.303 3.842 0.082 18 0 "[ . 1 . 2]" 1
375 1 29 CYS HB3 1 33 SER HB3 3.525 . 5.250 2.251 1.987 2.842 . 0 0 "[ . 1 . 2]" 1
376 1 29 CYS HB3 1 34 ASP H 3.650 . 5.500 3.735 3.242 3.889 . 0 0 "[ . 1 . 2]" 1
377 1 30 LYS H 1 30 LYS HA 2.625 . 3.450 2.354 2.346 2.366 . 0 0 "[ . 1 . 2]" 1
378 1 30 LYS H 1 30 LYS QB 2.990 . 4.180 3.130 3.042 3.417 . 0 0 "[ . 1 . 2]" 1
379 1 30 LYS H 1 30 LYS QG 4.090 . 6.380 3.210 2.487 3.521 . 0 0 "[ . 1 . 2]" 1
380 1 30 LYS H 1 30 LYS QD 4.090 . 6.380 4.907 4.308 5.282 . 0 0 "[ . 1 . 2]" 1
381 1 30 LYS H 1 31 ASP H 2.550 . 3.300 3.369 2.679 3.432 0.132 11 0 "[ . 1 . 2]" 1
382 1 30 LYS H 1 32 LEU H 3.650 . 5.500 3.382 3.225 3.580 . 0 0 "[ . 1 . 2]" 1
383 1 30 LYS H 1 36 VAL HB 3.650 . 5.500 5.625 5.380 5.724 0.224 20 0 "[ . 1 . 2]" 1
384 1 30 LYS HA 1 31 ASP H 3.650 . 5.500 3.559 3.151 3.584 . 0 0 "[ . 1 . 2]" 1
385 1 30 LYS HA 1 32 LEU H 3.650 . 5.500 3.605 3.501 3.799 . 0 0 "[ . 1 . 2]" 1
386 1 30 LYS QB 1 31 ASP H 3.300 . 4.800 2.674 2.457 3.538 . 0 0 "[ . 1 . 2]" 1
387 1 30 LYS QB 1 32 LEU H 4.090 . 6.380 4.310 4.218 4.885 . 0 0 "[ . 1 . 2]" 1
388 1 30 LYS QG 1 31 ASP H 4.090 . 6.380 4.305 3.849 4.500 . 0 0 "[ . 1 . 2]" 1
389 1 30 LYS QG 1 32 LEU H 4.090 . 6.380 5.110 4.940 5.414 . 0 0 "[ . 1 . 2]" 1
390 1 31 ASP H 1 31 ASP HA 2.765 . 3.730 2.945 2.930 2.987 . 0 0 "[ . 1 . 2]" 1
391 1 31 ASP H 1 31 ASP HB2 3.030 . 4.260 2.582 2.006 3.784 . 0 0 "[ . 1 . 2]" 1
392 1 31 ASP H 1 31 ASP HB3 2.520 . 3.240 2.779 2.268 3.228 . 0 0 "[ . 1 . 2]" 1
393 1 31 ASP H 1 32 LEU H 2.395 . 2.990 2.665 1.873 2.751 . 0 0 "[ . 1 . 2]" 1
394 1 31 ASP H 1 32 LEU MD2 4.165 . 6.530 4.019 3.285 4.410 . 0 0 "[ . 1 . 2]" 1
395 1 31 ASP H 1 33 SER H 3.650 . 5.500 5.199 4.097 5.501 0.001 11 0 "[ . 1 . 2]" 1
396 1 31 ASP HA 1 32 LEU H 3.090 . 4.380 3.151 3.107 3.224 . 0 0 "[ . 1 . 2]" 1
397 1 31 ASP HB3 1 32 LEU H 3.650 . 5.500 4.017 3.730 4.450 . 0 0 "[ . 1 . 2]" 1
398 1 32 LEU H 1 32 LEU HA 2.225 . 2.650 2.360 2.342 2.366 . 0 0 "[ . 1 . 2]" 1
399 1 32 LEU H 1 32 LEU HB2 3.650 . 5.500 3.739 3.689 3.797 . 0 0 "[ . 1 . 2]" 1
400 1 32 LEU H 1 32 LEU HG 3.650 . 5.500 3.122 2.924 3.191 . 0 0 "[ . 1 . 2]" 1
401 1 32 LEU H 1 32 LEU MD1 4.165 . 6.530 4.290 4.219 4.350 . 0 0 "[ . 1 . 2]" 1
402 1 32 LEU H 1 32 LEU MD2 3.265 . 4.730 2.012 1.921 2.276 . 0 0 "[ . 1 . 2]" 1
403 1 32 LEU H 1 33 SER H 2.780 . 3.760 3.500 3.235 3.712 . 0 0 "[ . 1 . 2]" 1
404 1 32 LEU H 1 34 ASP H 3.650 . 5.500 4.863 4.543 5.054 . 0 0 "[ . 1 . 2]" 1
405 1 32 LEU HA 1 32 LEU HB3 2.550 . 3.300 2.363 2.318 2.390 . 0 0 "[ . 1 . 2]" 1
406 1 32 LEU HA 1 32 LEU MD2 3.700 . 5.600 1.946 1.836 2.033 . 0 0 "[ . 1 . 2]" 1
407 1 32 LEU HA 1 34 ASP H 2.905 . 4.010 4.024 3.952 4.078 0.068 11 0 "[ . 1 . 2]" 1
408 1 32 LEU HB2 1 33 SER H 3.650 . 5.500 4.357 4.299 4.401 . 0 0 "[ . 1 . 2]" 1
409 1 32 LEU HB3 1 32 LEU HG 2.350 . 2.900 2.998 2.992 3.009 0.109 18 0 "[ . 1 . 2]" 1
410 1 32 LEU HB3 1 32 LEU MD1 3.375 . 4.950 2.153 2.025 2.243 . 0 0 "[ . 1 . 2]" 1
411 1 32 LEU HB3 1 36 VAL MG2 4.165 . 6.530 3.801 1.899 4.612 . 0 0 "[ . 1 . 2]" 1
412 1 32 LEU HG 1 33 SER H 3.650 . 5.500 5.455 5.330 5.488 . 0 0 "[ . 1 . 2]" 1
413 1 32 LEU MD1 1 33 SER H 4.165 . 6.530 5.443 5.384 5.529 . 0 0 "[ . 1 . 2]" 1
414 1 32 LEU MD2 1 33 SER H 4.165 . 6.530 3.917 3.820 3.974 . 0 0 "[ . 1 . 2]" 1
415 1 33 SER H 1 33 SER HA 2.690 . 3.580 2.930 2.898 2.944 . 0 0 "[ . 1 . 2]" 1
416 1 33 SER H 1 33 SER HB2 3.090 . 4.380 3.368 3.126 3.803 . 0 0 "[ . 1 . 2]" 1
417 1 33 SER H 1 33 SER HB3 2.425 . 3.050 2.941 2.801 3.070 0.020 16 0 "[ . 1 . 2]" 1
418 1 33 SER H 1 34 ASP H 2.720 . 3.640 1.874 1.841 2.018 . 0 0 "[ . 1 . 2]" 1
419 1 33 SER H 1 35 GLU H 3.650 . 5.500 3.170 2.314 3.448 . 0 0 "[ . 1 . 2]" 1
420 1 33 SER H 1 35 GLU QB 4.025 . 6.250 5.360 3.765 5.750 . 0 0 "[ . 1 . 2]" 1
421 1 33 SER HA 1 33 SER HB3 2.765 . 3.730 3.023 2.949 3.034 . 0 0 "[ . 1 . 2]" 1
422 1 33 SER HA 1 34 ASP H 3.650 . 5.500 3.566 3.549 3.576 . 0 0 "[ . 1 . 2]" 1
423 1 33 SER HB2 1 34 ASP H 3.650 . 5.500 3.967 3.687 4.285 . 0 0 "[ . 1 . 2]" 1
424 1 33 SER HB3 1 34 ASP H 3.650 . 5.500 2.763 2.583 3.134 . 0 0 "[ . 1 . 2]" 1
425 1 34 ASP H 1 34 ASP HA 2.610 . 3.420 2.970 2.927 3.011 . 0 0 "[ . 1 . 2]" 1
426 1 34 ASP H 1 34 ASP HB2 3.150 . 4.500 3.611 3.000 3.700 . 0 0 "[ . 1 . 2]" 1
427 1 34 ASP H 1 34 ASP HB3 2.565 . 3.330 2.615 2.047 2.786 . 0 0 "[ . 1 . 2]" 1
428 1 34 ASP H 1 35 GLU H 2.470 . 3.140 2.423 1.971 2.583 . 0 0 "[ . 1 . 2]" 1
429 1 34 ASP H 1 35 GLU QB 4.090 . 6.380 4.941 3.523 5.328 . 0 0 "[ . 1 . 2]" 1
430 1 34 ASP H 1 36 VAL HB 3.650 . 5.500 5.037 4.641 5.661 0.161 16 0 "[ . 1 . 2]" 1
431 1 34 ASP HA 1 34 ASP HB2 2.875 . 3.950 2.412 2.272 2.464 . 0 0 "[ . 1 . 2]" 1
432 1 34 ASP HA 1 34 ASP HB3 2.735 . 3.670 2.552 2.468 2.983 . 0 0 "[ . 1 . 2]" 1
433 1 34 ASP HA 1 35 GLU H 2.955 . 4.110 3.588 3.359 3.630 . 0 0 "[ . 1 . 2]" 1
434 1 34 ASP HB2 1 35 GLU H 3.650 . 5.500 3.719 3.517 4.466 . 0 0 "[ . 1 . 2]" 1
435 1 34 ASP HB3 1 35 GLU H 3.185 . 4.570 3.733 2.984 3.901 . 0 0 "[ . 1 . 2]" 1
436 1 35 GLU H 1 35 GLU HA 2.640 . 3.480 2.993 2.969 3.009 . 0 0 "[ . 1 . 2]" 1
437 1 35 GLU H 1 35 GLU QB 3.050 . 4.300 2.886 2.102 3.255 . 0 0 "[ . 1 . 2]" 1
438 1 35 GLU H 1 35 GLU HG2 3.450 . 5.100 2.167 1.785 4.710 0.015 14 0 "[ . 1 . 2]" 1
439 1 35 GLU H 1 35 GLU HG3 3.650 . 5.500 3.478 1.830 4.545 . 0 0 "[ . 1 . 2]" 1
440 1 35 GLU H 1 36 VAL H 2.455 . 3.110 2.625 1.981 3.280 0.170 16 0 "[ . 1 . 2]" 1
441 1 35 GLU H 1 36 VAL HA 3.650 . 5.500 5.026 4.586 5.223 . 0 0 "[ . 1 . 2]" 1
442 1 35 GLU H 1 36 VAL MG1 4.165 . 6.530 4.336 2.734 5.090 . 0 0 "[ . 1 . 2]" 1
443 1 35 GLU HA 1 35 GLU HG3 3.200 . 4.600 3.827 2.559 4.201 . 0 0 "[ . 1 . 2]" 1
444 1 35 GLU HA 1 36 VAL H 3.650 . 5.500 3.549 3.395 3.625 . 0 0 "[ . 1 . 2]" 1
445 1 35 GLU HG3 1 36 VAL H 3.340 . 4.880 3.283 1.848 4.097 . 0 0 "[ . 1 . 2]" 1
446 1 36 VAL H 1 36 VAL HA 2.610 . 3.420 2.702 2.360 2.799 . 0 0 "[ . 1 . 2]" 1
447 1 36 VAL H 1 36 VAL HB 2.395 . 2.990 2.114 1.924 2.835 . 0 0 "[ . 1 . 2]" 1
448 1 36 VAL H 1 36 VAL MG1 3.650 . 5.500 3.264 2.439 3.634 . 0 0 "[ . 1 . 2]" 1
449 1 36 VAL H 1 36 VAL MG2 4.165 . 6.530 3.068 2.467 3.948 . 0 0 "[ . 1 . 2]" 1
450 1 36 VAL H 1 37 GLY H 3.650 . 5.500 4.138 3.463 4.477 . 0 0 "[ . 1 . 2]" 1
451 1 36 VAL HA 1 36 VAL MG1 3.170 . 4.540 2.897 2.609 3.188 . 0 0 "[ . 1 . 2]" 1
452 1 36 VAL HA 1 37 GLY H 2.240 . 2.680 2.304 2.207 2.454 . 0 0 "[ . 1 . 2]" 1
453 1 36 VAL HA 1 38 CYS H 2.780 . 3.760 3.774 3.468 3.875 0.115 2 0 "[ . 1 . 2]" 1
454 1 36 VAL HB 1 37 GLY H 3.650 . 5.500 4.645 4.566 4.702 . 0 0 "[ . 1 . 2]" 1
455 1 36 VAL MG1 1 37 GLY H 4.165 . 6.530 3.666 3.431 4.098 . 0 0 "[ . 1 . 2]" 1
456 1 36 VAL MG2 1 37 GLY H 3.665 . 5.530 3.804 3.246 4.094 . 0 0 "[ . 1 . 2]" 1
457 1 36 VAL MG2 1 38 CYS H 4.165 . 6.530 5.123 4.376 5.305 . 0 0 "[ . 1 . 2]" 1
458 1 37 GLY H 1 37 GLY HA3 2.330 . 2.860 2.973 2.951 2.978 0.118 9 0 "[ . 1 . 2]" 1
459 1 37 GLY H 1 37 GLY HA2 2.690 . 3.580 2.540 2.438 2.660 . 0 0 "[ . 1 . 2]" 1
460 1 37 GLY H 1 38 CYS H 2.550 . 3.300 1.900 1.821 2.606 . 0 0 "[ . 1 . 2]" 1
461 1 37 GLY HA3 1 38 CYS H 3.650 . 5.500 3.351 2.920 3.477 . 0 0 "[ . 1 . 2]" 1
462 1 37 GLY HA2 1 38 CYS H 2.780 . 3.760 3.211 2.979 3.461 . 0 0 "[ . 1 . 2]" 1
463 1 38 CYS H 1 38 CYS HA 2.690 . 3.580 2.943 2.325 3.004 . 0 0 "[ . 1 . 2]" 1
464 1 38 CYS H 1 38 CYS HB2 3.215 . 4.630 3.091 1.973 3.898 . 0 0 "[ . 1 . 2]" 1
465 1 38 CYS H 1 38 CYS HB3 2.380 . 2.960 2.842 2.606 3.205 0.245 18 0 "[ . 1 . 2]" 1
466 1 38 CYS H 1 39 VAL H 3.650 . 5.500 3.798 1.824 4.174 . 0 0 "[ . 1 . 2]" 1
467 1 38 CYS H 1 39 VAL HA 3.650 . 5.500 5.372 4.673 5.630 0.130 18 0 "[ . 1 . 2]" 1
468 1 38 CYS H 1 40 ASN H 2.410 . 3.020 3.122 3.057 3.251 0.231 18 0 "[ . 1 . 2]" 1
469 1 38 CYS HA 1 39 VAL H 2.395 . 2.990 2.844 2.107 3.249 0.259 15 0 "[ . 1 . 2]" 1
470 1 38 CYS HB2 1 39 VAL H 2.905 . 4.010 3.297 2.037 4.272 0.262 18 0 "[ . 1 . 2]" 1
471 1 38 CYS HB2 1 40 ASN H 3.650 . 5.500 4.468 3.712 5.592 0.092 15 0 "[ . 1 . 2]" 1
472 1 38 CYS HB3 1 39 VAL H 3.650 . 5.500 3.286 1.831 4.566 . 0 0 "[ . 1 . 2]" 1
473 1 39 VAL H 1 39 VAL HA 2.580 . 3.360 2.730 2.353 2.990 . 0 0 "[ . 1 . 2]" 1
474 1 39 VAL H 1 39 VAL HB 2.735 . 3.670 3.006 2.184 3.814 0.144 3 0 "[ . 1 . 2]" 1
475 1 39 VAL H 1 40 ASN H 2.625 . 3.450 2.711 1.830 3.185 . 0 0 "[ . 1 . 2]" 1
476 1 39 VAL HA 1 40 ASN H 2.735 . 3.670 3.245 2.948 3.494 . 0 0 "[ . 1 . 2]" 1
477 1 39 VAL HB 1 40 ASN H 3.650 . 5.500 4.020 3.005 4.576 . 0 0 "[ . 1 . 2]" 1
478 1 39 VAL QG 1 40 ASN H 4.710 . 7.620 3.169 1.980 3.775 . 0 0 "[ . 1 . 2]" 1
479 1 40 ASN H 1 40 ASN HA 2.720 . 3.640 2.614 2.361 3.001 . 0 0 "[ . 1 . 2]" 1
480 1 40 ASN H 1 40 ASN HB2 3.650 . 5.500 2.984 1.948 3.621 . 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 12
_Distance_constraint_stats_list.Viol_count 206
_Distance_constraint_stats_list.Viol_total 1308.188
_Distance_constraint_stats_list.Viol_max 2.684
_Distance_constraint_stats_list.Viol_rms 0.4385
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2725
_Distance_constraint_stats_list.Viol_average_violations_only 0.3175
_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 21 ARG 12.802 1.424 13 8 "[* . ** + .*** *]"
1 24 ASP 29.122 2.684 18 10 "[** .* * * - .**+ *]"
1 26 GLU 21.235 2.035 16 11 "[*- .* *** * .+** *]"
1 28 ASP 12.282 2.684 18 5 "[ . * * .-*+ 2]"
1 34 ASP 18.024 2.284 16 9 "[** .* **1 * .+ * *]"
1 35 GLU 37.355 2.284 16 11 "[** .* *** - .+** *]"
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 34 ASP OD2 1 35 GLU OE2 3.700 3.300 3.700 3.285 2.246 5.984 2.284 16 9 "[** .* **1 * .+ - *]" 2
2 1 28 ASP OD2 1 34 ASP OD2 3.700 3.300 3.700 3.900 3.701 4.520 0.820 18 2 "[ . 1 .- + 2]" 2
3 1 24 ASP OD2 1 35 GLU OE2 3.700 3.300 3.700 3.543 2.265 5.051 1.351 6 9 "[** .+ * * - .** *]" 2
4 1 24 ASP OD2 1 28 ASP OD2 3.700 3.300 3.700 3.984 3.332 6.384 2.684 18 4 "[ . * * . -+ 2]" 2
5 1 21 ARG O 1 24 ASP OD2 3.700 3.300 3.700 3.581 2.322 5.124 1.424 13 4 "[ . - + . ** 2]" 2
6 1 21 ARG O 1 28 ASP OD2 3.700 3.300 3.700 3.372 3.261 3.771 0.071 20 0 "[ . 1 . 2]" 2
7 1 21 ARG O 1 34 ASP OD2 3.700 3.300 3.700 3.681 3.042 3.808 0.258 16 0 "[ . 1 . 2]" 2
8 1 21 ARG O 1 35 GLU OE2 3.700 3.300 3.700 3.524 2.748 4.510 0.810 1 6 "[+ . *1 - .* * *]" 2
9 1 24 ASP OD2 1 26 GLU O 3.700 3.300 3.700 4.032 3.715 5.259 1.559 18 4 "[ . * - . *+ 2]" 2
10 1 26 GLU O 1 28 ASP OD2 3.700 3.300 3.700 3.692 3.476 5.420 1.720 18 1 "[ . 1 . + 2]" 2
11 1 26 GLU O 1 34 ASP OD2 3.700 3.300 3.700 3.628 3.252 5.735 2.035 16 1 "[ . 1 .+ 2]" 2
12 1 26 GLU O 1 35 GLU OE2 3.700 3.300 3.700 3.723 2.214 4.524 1.086 1 7 "[+- .* **1 * . *]" 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 18
_Distance_constraint_stats_list.Viol_count 253
_Distance_constraint_stats_list.Viol_total 644.316
_Distance_constraint_stats_list.Viol_max 1.311
_Distance_constraint_stats_list.Viol_rms 0.1775
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0895
_Distance_constraint_stats_list.Viol_average_violations_only 0.1273
_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 5 ARG 17.302 1.311 11 14 "[********-*+ * ** 2]"
1 8 GLU 17.302 1.311 11 14 "[********-*+ * ** 2]"
1 9 PHE 2.557 0.180 19 0 "[ . 1 . 2]"
1 11 CYS 7.045 0.183 11 0 "[ . 1 . 2]"
1 14 GLY 1.696 0.097 20 0 "[ . 1 . 2]"
1 15 ASN 5.349 0.183 11 0 "[ . 1 . 2]"
1 17 ILE 2.557 0.180 19 0 "[ . 1 . 2]"
1 18 HIS 0.549 0.069 11 0 "[ . 1 . 2]"
1 19 GLY 2.624 0.127 13 0 "[ . 1 . 2]"
1 21 ARG 0.549 0.069 11 0 "[ . 1 . 2]"
1 22 GLN 2.624 0.127 13 0 "[ . 1 . 2]"
1 35 GLU 2.138 0.153 9 0 "[ . 1 . 2]"
1 38 CYS 2.138 0.153 9 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 5 ARG N 1 8 GLU OE1 3.000 2.700 3.000 3.227 2.671 4.003 1.003 13 2 "[ . 1- + . 2]" 3
2 1 5 ARG H 1 8 GLU OE1 2.000 . 2.000 2.566 1.812 3.311 1.311 11 14 "[********-*+ * ** 2]" 3
3 1 9 PHE N 1 17 ILE O 3.000 2.700 3.000 2.912 2.668 3.020 0.032 11 0 "[ . 1 . 2]" 3
4 1 9 PHE H 1 17 ILE O 2.000 . 2.000 1.982 1.796 2.087 0.087 20 0 "[ . 1 . 2]" 3
5 1 9 PHE O 1 17 ILE N 3.000 2.700 3.000 2.966 2.899 3.026 0.026 8 0 "[ . 1 . 2]" 3
6 1 9 PHE O 1 17 ILE H 2.000 . 2.000 2.103 2.042 2.180 0.180 19 0 "[ . 1 . 2]" 3
7 1 11 CYS N 1 15 ASN O 3.000 2.700 3.000 2.667 2.517 2.965 0.183 11 0 "[ . 1 . 2]" 3
8 1 11 CYS H 1 15 ASN O 2.000 . 2.000 1.976 1.797 2.094 0.094 17 0 "[ . 1 . 2]" 3
9 1 11 CYS O 1 15 ASN N 3.000 2.700 3.000 3.016 2.631 3.099 0.099 10 0 "[ . 1 . 2]" 3
10 1 11 CYS O 1 15 ASN H 2.000 . 2.000 2.085 1.795 2.164 0.164 16 0 "[ . 1 . 2]" 3
11 1 11 CYS O 1 14 GLY N 3.000 2.700 3.000 2.720 2.603 3.004 0.097 10 0 "[ . 1 . 2]" 3
12 1 11 CYS O 1 14 GLY H 2.000 . 2.000 1.827 1.742 2.097 0.097 20 0 "[ . 1 . 2]" 3
13 1 18 HIS O 1 21 ARG N 3.000 2.700 3.000 2.985 2.921 3.045 0.045 11 0 "[ . 1 . 2]" 3
14 1 18 HIS O 1 21 ARG H 2.000 . 2.000 2.017 1.952 2.069 0.069 11 0 "[ . 1 . 2]" 3
15 1 19 GLY O 1 22 GLN N 3.000 2.700 3.000 2.594 2.573 2.638 0.127 13 0 "[ . 1 . 2]" 3
16 1 19 GLY O 1 22 GLN H 2.000 . 2.000 1.786 1.693 1.881 0.107 9 0 "[ . 1 . 2]" 3
17 1 35 GLU O 1 38 CYS N 3.000 2.700 3.000 2.659 2.547 2.862 0.153 9 0 "[ . 1 . 2]" 3
18 1 35 GLU O 1 38 CYS H 2.000 . 2.000 2.004 1.788 2.148 0.148 11 0 "[ . 1 . 2]" 3
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