NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651354 |
6vpn   |
30720 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6vpn
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 567
_Distance_constraint_stats_list.Viol_count 498
_Distance_constraint_stats_list.Viol_total 274.878
_Distance_constraint_stats_list.Viol_max 0.180
_Distance_constraint_stats_list.Viol_rms 0.0078
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0012
_Distance_constraint_stats_list.Viol_average_violations_only 0.0276
_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 LYS 0.614 0.180 19 0 "[ . 1 . 2]"
1 2 THR 1.524 0.180 19 0 "[ . 1 . 2]"
1 3 CYS 0.889 0.059 2 0 "[ . 1 . 2]"
1 4 GLU 0.145 0.049 18 0 "[ . 1 . 2]"
1 5 ASN 0.088 0.049 18 0 "[ . 1 . 2]"
1 6 LEU 2.095 0.104 20 0 "[ . 1 . 2]"
1 7 ALA 1.144 0.094 19 0 "[ . 1 . 2]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 THR 1.197 0.113 6 0 "[ . 1 . 2]"
1 10 TYR 0.900 0.067 16 0 "[ . 1 . 2]"
1 11 LYS 0.867 0.128 7 0 "[ . 1 . 2]"
1 12 GLY 0.153 0.078 18 0 "[ . 1 . 2]"
1 13 PRO 0.167 0.028 4 0 "[ . 1 . 2]"
1 14 CYS 0.054 0.021 17 0 "[ . 1 . 2]"
1 15 PHE 0.327 0.040 4 0 "[ . 1 . 2]"
1 16 THR 0.778 0.113 15 0 "[ . 1 . 2]"
1 17 THR 0.570 0.113 15 0 "[ . 1 . 2]"
1 18 GLY 0.590 0.087 20 0 "[ . 1 . 2]"
1 19 SER 0.093 0.056 15 0 "[ . 1 . 2]"
1 20 CYS 0.317 0.038 2 0 "[ . 1 . 2]"
1 21 ASP 0.731 0.087 20 0 "[ . 1 . 2]"
1 22 ASP 0.777 0.069 16 0 "[ . 1 . 2]"
1 23 HIS 0.581 0.034 19 0 "[ . 1 . 2]"
1 24 CYS 0.110 0.045 2 0 "[ . 1 . 2]"
1 25 LYS 0.692 0.136 2 0 "[ . 1 . 2]"
1 26 ASN 0.642 0.136 2 0 "[ . 1 . 2]"
1 27 LYS 0.156 0.037 13 0 "[ . 1 . 2]"
1 28 GLU 0.166 0.037 13 0 "[ . 1 . 2]"
1 29 HIS 0.001 0.001 1 0 "[ . 1 . 2]"
1 30 LEU 0.123 0.025 10 0 "[ . 1 . 2]"
1 31 ARG 0.143 0.042 15 0 "[ . 1 . 2]"
1 32 SER 0.388 0.075 4 0 "[ . 1 . 2]"
1 33 GLY 0.542 0.084 18 0 "[ . 1 . 2]"
1 34 ARG 0.435 0.053 6 0 "[ . 1 . 2]"
1 35 CYS 0.695 0.053 19 0 "[ . 1 . 2]"
1 36 ARG 0.724 0.053 3 0 "[ . 1 . 2]"
1 37 ASP 0.060 0.041 1 0 "[ . 1 . 2]"
1 38 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 PHE 0.172 0.039 8 0 "[ . 1 . 2]"
1 40 ARG 1.030 0.094 16 0 "[ . 1 . 2]"
1 41 CYS 0.658 0.063 10 0 "[ . 1 . 2]"
1 42 TRP 2.028 0.104 20 0 "[ . 1 . 2]"
1 43 CYS 0.227 0.070 18 0 "[ . 1 . 2]"
1 44 THR 0.171 0.042 15 0 "[ . 1 . 2]"
1 45 LYS 0.019 0.016 19 0 "[ . 1 . 2]"
1 46 ASN 0.216 0.037 2 0 "[ . 1 . 2]"
1 47 CYS 0.427 0.067 5 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 12 GLY H 1 13 PRO HD2 3.650 . 5.500 5.249 4.759 5.420 . 0 0 "[ . 1 . 2]" 1
2 1 12 GLY H 1 13 PRO HD3 3.650 . 5.500 4.465 4.159 5.103 . 0 0 "[ . 1 . 2]" 1
3 1 11 LYS HA 1 12 GLY H 2.360 . 2.920 2.220 2.078 2.998 0.078 18 0 "[ . 1 . 2]" 1
4 1 11 LYS H 1 12 GLY H 3.235 . 4.670 4.066 2.292 4.460 . 0 0 "[ . 1 . 2]" 1
5 1 11 LYS H 1 11 LYS HG3 3.270 . 4.740 3.008 2.192 4.534 . 0 0 "[ . 1 . 2]" 1
6 1 11 LYS H 1 11 LYS HG2 3.270 . 4.740 3.299 1.858 4.556 . 0 0 "[ . 1 . 2]" 1
7 1 10 TYR HA 1 11 LYS H 2.365 . 2.930 2.149 2.075 2.268 . 0 0 "[ . 1 . 2]" 1
8 1 7 ALA MB 1 10 TYR H 2.745 . 3.690 2.624 2.288 3.128 . 0 0 "[ . 1 . 2]" 1
9 1 23 HIS H 1 23 HIS HB3 2.580 . 3.360 2.518 2.453 2.577 . 0 0 "[ . 1 . 2]" 1
10 1 33 GLY HA3 1 34 ARG H 2.635 . 3.470 3.125 2.733 3.320 . 0 0 "[ . 1 . 2]" 1
11 1 33 GLY HA2 1 34 ARG H 2.635 . 3.470 2.207 2.122 2.401 . 0 0 "[ . 1 . 2]" 1
12 1 33 GLY H 1 34 ARG H 3.400 . 5.000 4.287 4.124 4.403 . 0 0 "[ . 1 . 2]" 1
13 1 32 SER HA 1 33 GLY H 2.500 . 3.200 2.519 2.306 2.789 . 0 0 "[ . 1 . 2]" 1
14 1 32 SER H 1 33 GLY H 3.415 . 5.030 4.322 4.277 4.376 . 0 0 "[ . 1 . 2]" 1
15 1 23 HIS HB2 1 24 CYS H 2.940 . 4.080 3.791 3.673 3.895 . 0 0 "[ . 1 . 2]" 1
16 1 23 HIS HB3 1 24 CYS H 2.940 . 4.080 2.426 2.282 2.600 . 0 0 "[ . 1 . 2]" 1
17 1 23 HIS H 1 24 CYS H 2.710 . 3.620 2.773 2.661 2.894 . 0 0 "[ . 1 . 2]" 1
18 1 24 CYS H 1 24 CYS HB2 2.765 . 3.730 2.477 2.395 2.644 . 0 0 "[ . 1 . 2]" 1
19 1 24 CYS H 1 24 CYS HB3 2.765 . 3.730 3.611 3.591 3.632 . 0 0 "[ . 1 . 2]" 1
20 1 1 LYS HA 1 2 THR H 2.365 . 2.930 2.554 2.217 3.110 0.180 19 0 "[ . 1 . 2]" 1
21 1 2 THR HA 1 47 CYS H 2.750 . 3.700 2.798 2.104 3.295 . 0 0 "[ . 1 . 2]" 1
22 1 44 THR HA 1 45 LYS H 2.340 . 2.880 2.178 2.092 2.254 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS H 1 45 LYS H 2.905 . 4.010 3.088 2.843 3.367 . 0 0 "[ . 1 . 2]" 1
24 1 43 CYS HA 1 44 THR H 2.440 . 3.080 2.141 2.005 2.256 . 0 0 "[ . 1 . 2]" 1
25 1 43 CYS HB3 1 44 THR H 2.730 . 3.660 3.006 2.732 3.363 . 0 0 "[ . 1 . 2]" 1
26 1 43 CYS HB2 1 44 THR H 2.985 . 4.170 4.007 3.829 4.172 0.002 9 0 "[ . 1 . 2]" 1
27 1 18 GLY H 1 19 SER H 2.800 . 3.800 2.747 2.565 2.942 . 0 0 "[ . 1 . 2]" 1
28 1 28 GLU H 1 29 HIS H 2.545 . 3.290 2.381 2.224 2.455 . 0 0 "[ . 1 . 2]" 1
29 1 29 HIS HB2 1 30 LEU H 3.650 . 5.500 4.313 4.107 4.617 . 0 0 "[ . 1 . 2]" 1
30 1 29 HIS HB3 1 30 LEU H 3.650 . 5.500 4.365 4.126 4.481 . 0 0 "[ . 1 . 2]" 1
31 1 29 HIS H 1 30 LEU H 2.665 . 3.530 2.670 2.563 2.927 . 0 0 "[ . 1 . 2]" 1
32 1 27 LYS H 1 28 GLU H 2.490 . 3.180 2.491 2.340 2.703 . 0 0 "[ . 1 . 2]" 1
33 1 26 ASN H 1 27 LYS H 2.565 . 3.330 2.532 2.340 2.672 . 0 0 "[ . 1 . 2]" 1
34 1 26 ASN HB2 1 27 LYS H 3.050 . 4.300 2.581 2.317 2.957 . 0 0 "[ . 1 . 2]" 1
35 1 26 ASN HB3 1 27 LYS H 3.050 . 4.300 3.459 3.172 3.850 . 0 0 "[ . 1 . 2]" 1
36 1 25 LYS H 1 26 ASN H 2.700 . 3.600 2.575 2.439 2.801 . 0 0 "[ . 1 . 2]" 1
37 1 1 LYS HG2 1 2 THR H 3.110 . 4.420 3.455 2.010 4.422 0.002 3 0 "[ . 1 . 2]" 1
38 1 1 LYS HG3 1 2 THR H 3.110 . 4.420 3.308 2.456 4.502 0.082 6 0 "[ . 1 . 2]" 1
39 1 1 LYS HB2 1 2 THR H 3.505 . 5.210 3.688 2.030 4.473 . 0 0 "[ . 1 . 2]" 1
40 1 1 LYS HB3 1 2 THR H 3.505 . 5.210 3.649 1.775 4.643 0.025 20 0 "[ . 1 . 2]" 1
41 1 2 THR HA 1 2 THR MG 2.510 . 3.220 2.214 2.133 2.274 . 0 0 "[ . 1 . 2]" 1
42 1 2 THR H 1 2 THR MG 2.765 . 3.730 3.005 2.432 3.395 . 0 0 "[ . 1 . 2]" 1
43 1 2 THR H 1 2 THR HB 2.925 . 4.050 3.603 3.496 3.783 . 0 0 "[ . 1 . 2]" 1
44 1 2 THR MG 1 47 CYS H 2.905 . 4.010 3.748 3.235 4.077 0.067 5 0 "[ . 1 . 2]" 1
45 1 47 CYS H 1 47 CYS HB3 2.865 . 3.930 3.623 3.371 3.851 . 0 0 "[ . 1 . 2]" 1
46 1 47 CYS H 1 47 CYS HB2 2.865 . 3.930 3.023 2.428 3.818 . 0 0 "[ . 1 . 2]" 1
47 1 36 ARG HA 1 37 ASP H 2.620 . 3.440 2.566 2.382 2.650 . 0 0 "[ . 1 . 2]" 1
48 1 46 ASN HA 1 47 CYS H 2.300 . 2.800 2.123 2.041 2.294 . 0 0 "[ . 1 . 2]" 1
49 1 3 CYS H 1 47 CYS H 3.325 . 4.850 3.789 3.207 4.279 . 0 0 "[ . 1 . 2]" 1
50 1 6 LEU HA 1 7 ALA HA 3.140 . 4.480 4.307 4.246 4.349 . 0 0 "[ . 1 . 2]" 1
51 1 7 ALA H 1 7 ALA MB 2.435 . 3.070 2.208 2.168 2.264 . 0 0 "[ . 1 . 2]" 1
52 1 6 LEU HB3 1 7 ALA H 3.155 . 4.510 2.945 2.734 3.090 . 0 0 "[ . 1 . 2]" 1
53 1 26 ASN H 1 26 ASN HB3 2.790 . 3.780 3.652 3.549 3.744 . 0 0 "[ . 1 . 2]" 1
54 1 6 LEU HA 1 7 ALA H 2.330 . 2.860 2.081 2.035 2.150 . 0 0 "[ . 1 . 2]" 1
55 1 7 ALA H 1 42 TRP HA 2.660 . 3.520 3.258 2.931 3.520 . 0 0 "[ . 1 . 2]" 1
56 1 6 LEU HA 1 6 LEU MD1 2.855 . 3.910 3.782 3.737 3.835 . 0 0 "[ . 1 . 2]" 1
57 1 6 LEU HA 1 6 LEU HG 2.955 . 4.110 2.866 2.688 3.030 . 0 0 "[ . 1 . 2]" 1
58 1 6 LEU HA 1 6 LEU MD2 2.535 . 3.270 1.966 1.892 2.059 . 0 0 "[ . 1 . 2]" 1
59 1 6 LEU HB2 1 6 LEU MD2 2.645 . 3.490 3.163 3.145 3.179 . 0 0 "[ . 1 . 2]" 1
60 1 6 LEU HB2 1 6 LEU MD1 2.700 . 3.600 2.304 2.251 2.369 . 0 0 "[ . 1 . 2]" 1
61 1 6 LEU HB3 1 6 LEU MD1 2.610 . 3.420 2.367 2.312 2.426 . 0 0 "[ . 1 . 2]" 1
62 1 6 LEU HB3 1 6 LEU MD2 2.850 . 3.900 2.281 2.237 2.333 . 0 0 "[ . 1 . 2]" 1
63 1 6 LEU MD1 1 40 ARG HB2 3.510 . 5.220 4.727 4.027 5.264 0.044 4 0 "[ . 1 . 2]" 1
64 1 6 LEU MD1 1 40 ARG HG2 3.255 . 4.710 3.070 2.243 4.342 . 0 0 "[ . 1 . 2]" 1
65 1 6 LEU MD1 1 40 ARG HG3 3.255 . 4.710 3.842 2.990 4.755 0.045 16 0 "[ . 1 . 2]" 1
66 1 6 LEU MD1 1 40 ARG HB3 3.510 . 5.220 4.109 3.460 4.748 . 0 0 "[ . 1 . 2]" 1
67 1 6 LEU MD1 1 7 ALA MB 3.650 . 5.500 5.471 5.302 5.570 0.070 5 0 "[ . 1 . 2]" 1
68 1 6 LEU MD2 1 40 ARG HB2 3.140 . 4.480 3.629 2.591 4.060 . 0 0 "[ . 1 . 2]" 1
69 1 6 LEU MD2 1 40 ARG HG2 2.935 . 4.070 2.346 2.013 3.315 . 0 0 "[ . 1 . 2]" 1
70 1 6 LEU MD2 1 40 ARG HG3 2.935 . 4.070 2.295 1.893 3.913 . 0 0 "[ . 1 . 2]" 1
71 1 6 LEU MD2 1 40 ARG HB3 3.140 . 4.480 2.576 1.889 3.215 . 0 0 "[ . 1 . 2]" 1
72 1 6 LEU HG 1 7 ALA H 3.320 . 4.840 4.676 4.464 4.864 0.024 19 0 "[ . 1 . 2]" 1
73 1 6 LEU H 1 6 LEU HG 2.615 . 3.430 2.634 2.340 2.917 . 0 0 "[ . 1 . 2]" 1
74 1 6 LEU MD1 1 7 ALA H 3.315 . 4.830 4.625 4.458 4.717 . 0 0 "[ . 1 . 2]" 1
75 1 6 LEU H 1 6 LEU MD1 2.955 . 4.110 3.671 3.519 3.801 . 0 0 "[ . 1 . 2]" 1
76 1 6 LEU H 1 6 LEU HB3 2.695 . 3.590 3.548 3.505 3.589 . 0 0 "[ . 1 . 2]" 1
77 1 6 LEU H 1 6 LEU HB2 2.670 . 3.540 2.325 2.217 2.415 . 0 0 "[ . 1 . 2]" 1
78 1 30 LEU MD2 1 31 ARG H 2.880 . 3.960 3.638 3.399 3.931 . 0 0 "[ . 1 . 2]" 1
79 1 30 LEU MD1 1 31 ARG H 3.175 . 4.550 4.053 3.864 4.202 . 0 0 "[ . 1 . 2]" 1
80 1 22 ASP H 1 22 ASP HB2 2.505 . 3.210 2.506 2.403 2.637 . 0 0 "[ . 1 . 2]" 1
81 1 22 ASP H 1 22 ASP HB3 2.685 . 3.570 2.504 2.352 2.637 . 0 0 "[ . 1 . 2]" 1
82 1 6 LEU H 1 7 ALA H 3.330 . 4.860 4.516 4.471 4.561 . 0 0 "[ . 1 . 2]" 1
83 1 9 THR MG 1 10 TYR H 3.325 . 4.850 3.809 2.826 4.343 . 0 0 "[ . 1 . 2]" 1
84 1 10 TYR H 1 10 TYR HB3 2.640 . 3.480 2.578 2.486 2.682 . 0 0 "[ . 1 . 2]" 1
85 1 10 TYR H 1 10 TYR HB2 2.640 . 3.480 2.606 2.452 2.767 . 0 0 "[ . 1 . 2]" 1
86 1 8 ASP HA 1 10 TYR H 3.370 . 4.940 4.145 3.534 4.584 . 0 0 "[ . 1 . 2]" 1
87 1 10 TYR H 1 10 TYR QD 3.130 . 4.460 4.237 4.183 4.285 . 0 0 "[ . 1 . 2]" 1
88 1 10 TYR H 1 11 LYS H 3.325 . 4.850 4.201 3.777 4.521 . 0 0 "[ . 1 . 2]" 1
89 1 10 TYR QD 1 11 LYS H 3.050 . 4.300 3.933 2.796 4.333 0.033 8 0 "[ . 1 . 2]" 1
90 1 9 THR H 1 10 TYR H 2.625 . 3.450 2.485 2.137 2.638 . 0 0 "[ . 1 . 2]" 1
91 1 10 TYR QD 1 23 HIS HE1 3.325 . 4.850 4.119 3.554 4.684 . 0 0 "[ . 1 . 2]" 1
92 1 10 TYR QE 1 41 CYS HB3 3.490 . 5.180 5.126 4.808 5.243 0.063 10 0 "[ . 1 . 2]" 1
93 1 10 TYR QD 1 41 CYS HB2 2.880 . 3.960 3.054 2.578 3.381 . 0 0 "[ . 1 . 2]" 1
94 1 10 TYR QE 1 14 CYS HB2 2.990 . 4.180 3.479 2.557 4.030 . 0 0 "[ . 1 . 2]" 1
95 1 10 TYR QD 1 14 CYS HB2 3.515 . 5.230 4.895 4.029 5.251 0.021 17 0 "[ . 1 . 2]" 1
96 1 10 TYR QE 1 20 CYS HB3 3.415 . 5.030 4.881 4.478 5.056 0.026 15 0 "[ . 1 . 2]" 1
97 1 10 TYR QE 1 14 CYS HB3 3.470 . 5.140 4.745 4.100 5.159 0.019 5 0 "[ . 1 . 2]" 1
98 1 10 TYR QE 1 20 CYS HB2 3.415 . 5.030 3.532 3.078 3.762 . 0 0 "[ . 1 . 2]" 1
99 1 10 TYR QD 1 23 HIS HB2 2.735 . 3.670 2.969 2.479 3.276 . 0 0 "[ . 1 . 2]" 1
100 1 10 TYR HA 1 10 TYR QD 2.670 . 3.540 2.928 2.331 3.154 . 0 0 "[ . 1 . 2]" 1
101 1 10 TYR QD 1 23 HIS HB3 2.735 . 3.670 2.844 2.290 3.286 . 0 0 "[ . 1 . 2]" 1
102 1 10 TYR QE 1 23 HIS HB2 2.930 . 4.060 3.423 2.981 3.922 . 0 0 "[ . 1 . 2]" 1
103 1 10 TYR QE 1 23 HIS HB3 2.930 . 4.060 3.806 3.393 4.065 0.005 2 0 "[ . 1 . 2]" 1
104 1 25 LYS HA 1 29 HIS H 3.220 . 4.640 3.898 3.555 4.274 . 0 0 "[ . 1 . 2]" 1
105 1 10 TYR QD 1 20 CYS HA 2.870 . 3.940 3.496 3.032 3.938 . 0 0 "[ . 1 . 2]" 1
106 1 10 TYR QE 1 20 CYS HA 2.650 . 3.500 2.795 2.175 3.522 0.022 3 0 "[ . 1 . 2]" 1
107 1 9 THR HA 1 9 THR MG 2.495 . 3.190 2.391 2.159 3.218 0.028 20 0 "[ . 1 . 2]" 1
108 1 19 SER HA 1 22 ASP HB2 2.840 . 3.880 3.361 2.879 3.883 0.003 10 0 "[ . 1 . 2]" 1
109 1 9 THR H 1 9 THR MG 2.675 . 3.550 3.262 1.902 3.663 0.113 6 0 "[ . 1 . 2]" 1
110 1 7 ALA MB 1 9 THR H 2.855 . 3.910 3.579 3.167 3.815 . 0 0 "[ . 1 . 2]" 1
111 1 8 ASP HB2 1 9 THR H 3.200 . 4.600 3.695 2.377 4.093 . 0 0 "[ . 1 . 2]" 1
112 1 8 ASP HB3 1 9 THR H 3.200 . 4.600 2.940 2.462 4.090 . 0 0 "[ . 1 . 2]" 1
113 1 10 TYR HA 1 23 HIS HE1 2.940 . 4.080 3.438 2.687 4.090 0.010 7 0 "[ . 1 . 2]" 1
114 1 9 THR H 1 9 THR HB 2.800 . 3.800 2.733 2.480 3.784 . 0 0 "[ . 1 . 2]" 1
115 1 8 ASP H 1 9 THR H 2.930 . 4.060 2.360 2.053 2.586 . 0 0 "[ . 1 . 2]" 1
116 1 7 ALA HA 1 8 ASP H 2.645 . 3.490 2.174 2.116 2.294 . 0 0 "[ . 1 . 2]" 1
117 1 7 ALA MB 1 8 ASP H 2.925 . 4.050 3.161 2.725 3.518 . 0 0 "[ . 1 . 2]" 1
118 1 4 GLU HG2 1 5 ASN H 3.160 . 4.520 3.475 2.903 4.569 0.049 18 0 "[ . 1 . 2]" 1
119 1 4 GLU HG3 1 5 ASN H 3.160 . 4.520 3.382 2.888 3.814 . 0 0 "[ . 1 . 2]" 1
120 1 5 ASN H 1 42 TRP HB3 3.580 . 5.360 4.340 3.680 4.866 . 0 0 "[ . 1 . 2]" 1
121 1 4 GLU HA 1 5 ASN H 2.365 . 2.930 2.139 2.053 2.206 . 0 0 "[ . 1 . 2]" 1
122 1 5 ASN H 1 42 TRP HD1 2.980 . 4.160 3.527 3.053 3.920 . 0 0 "[ . 1 . 2]" 1
123 1 4 GLU H 1 5 ASN H 3.320 . 4.840 4.260 3.951 4.450 . 0 0 "[ . 1 . 2]" 1
124 1 11 LYS H 1 11 LYS HE2 3.650 . 5.500 4.732 3.708 5.628 0.128 7 0 "[ . 1 . 2]" 1
125 1 11 LYS H 1 11 LYS HE3 3.650 . 5.500 4.661 3.697 5.585 0.085 8 0 "[ . 1 . 2]" 1
126 1 11 LYS H 1 23 HIS HE1 3.650 . 5.500 4.827 3.713 5.531 0.031 4 0 "[ . 1 . 2]" 1
127 1 29 HIS H 1 30 LEU MD2 3.650 . 5.500 4.787 4.385 5.045 . 0 0 "[ . 1 . 2]" 1
128 1 29 HIS H 1 30 LEU MD1 3.650 . 5.500 5.245 5.066 5.455 . 0 0 "[ . 1 . 2]" 1
129 1 29 HIS H 1 30 LEU HG 3.345 . 4.890 4.084 3.893 4.369 . 0 0 "[ . 1 . 2]" 1
130 1 28 GLU HB3 1 29 HIS H 3.220 . 4.640 4.092 3.783 4.263 . 0 0 "[ . 1 . 2]" 1
131 1 28 GLU HB2 1 29 HIS H 3.220 . 4.640 3.286 2.806 3.555 . 0 0 "[ . 1 . 2]" 1
132 1 24 CYS HA 1 29 HIS H 3.460 . 5.120 4.312 3.961 4.759 . 0 0 "[ . 1 . 2]" 1
133 1 29 HIS H 1 29 HIS HA 2.360 . 2.920 2.252 2.197 2.286 . 0 0 "[ . 1 . 2]" 1
134 1 27 LYS H 1 29 HIS H 3.115 . 4.430 3.563 3.340 3.809 . 0 0 "[ . 1 . 2]" 1
135 1 29 HIS HA 1 29 HIS HD2 3.175 . 4.550 3.270 2.680 4.551 0.001 1 0 "[ . 1 . 2]" 1
136 1 39 PHE H 1 39 PHE QD 3.235 . 4.670 3.551 3.271 3.734 . 0 0 "[ . 1 . 2]" 1
137 1 28 GLU HA 1 28 GLU HG3 2.790 . 3.780 3.699 3.212 3.783 0.003 6 0 "[ . 1 . 2]" 1
138 1 24 CYS HA 1 28 GLU HB3 2.960 . 4.120 3.712 3.407 4.049 . 0 0 "[ . 1 . 2]" 1
139 1 24 CYS HA 1 28 GLU HG3 3.030 . 4.260 2.950 2.388 3.793 . 0 0 "[ . 1 . 2]" 1
140 1 24 CYS HA 1 28 GLU HB2 2.960 . 4.120 2.103 1.951 2.425 . 0 0 "[ . 1 . 2]" 1
141 1 27 LYS HB2 1 28 GLU H 2.845 . 3.890 3.447 2.313 3.927 0.037 13 0 "[ . 1 . 2]" 1
142 1 27 LYS HB3 1 28 GLU H 2.845 . 3.890 2.820 2.386 3.720 . 0 0 "[ . 1 . 2]" 1
143 1 28 GLU H 1 28 GLU HB3 2.930 . 4.060 3.645 3.603 3.690 . 0 0 "[ . 1 . 2]" 1
144 1 28 GLU H 1 28 GLU HB2 2.930 . 4.060 2.489 2.430 2.619 . 0 0 "[ . 1 . 2]" 1
145 1 24 CYS HA 1 28 GLU H 3.035 . 4.270 2.913 2.610 3.263 . 0 0 "[ . 1 . 2]" 1
146 1 23 HIS HA 1 28 GLU H 3.570 . 5.340 4.449 3.940 4.737 . 0 0 "[ . 1 . 2]" 1
147 1 26 ASN HA 1 28 GLU H 3.595 . 5.390 4.994 4.745 5.161 . 0 0 "[ . 1 . 2]" 1
148 1 28 GLU H 1 29 HIS HA 3.650 . 5.500 4.594 4.341 4.704 . 0 0 "[ . 1 . 2]" 1
149 1 27 LYS HA 1 27 LYS HD2 2.790 . 3.780 2.389 1.978 3.035 . 0 0 "[ . 1 . 2]" 1
150 1 27 LYS HA 1 27 LYS HD3 2.790 . 3.780 2.915 2.053 3.794 0.014 14 0 "[ . 1 . 2]" 1
151 1 27 LYS H 1 27 LYS HB2 2.855 . 3.910 2.661 2.376 2.898 . 0 0 "[ . 1 . 2]" 1
152 1 27 LYS H 1 27 LYS HB3 2.855 . 3.910 2.771 2.322 3.619 . 0 0 "[ . 1 . 2]" 1
153 1 27 LYS H 1 27 LYS HG2 3.650 . 5.500 4.033 2.229 4.716 . 0 0 "[ . 1 . 2]" 1
154 1 27 LYS H 1 27 LYS HG3 3.650 . 5.500 4.191 3.662 4.515 . 0 0 "[ . 1 . 2]" 1
155 1 23 HIS HA 1 27 LYS H 2.900 . 4.000 3.044 2.898 3.274 . 0 0 "[ . 1 . 2]" 1
156 1 24 CYS HA 1 27 LYS H 3.565 . 5.330 4.354 3.990 4.796 . 0 0 "[ . 1 . 2]" 1
157 1 26 ASN H 1 26 ASN HB2 2.790 . 3.780 2.458 2.283 2.625 . 0 0 "[ . 1 . 2]" 1
158 1 6 LEU MD2 1 7 ALA H 2.905 . 4.010 2.947 2.688 3.180 . 0 0 "[ . 1 . 2]" 1
159 1 6 LEU H 1 6 LEU MD2 3.095 . 4.390 3.635 3.343 3.905 . 0 0 "[ . 1 . 2]" 1
160 1 30 LEU HB2 1 30 LEU MD1 2.720 . 3.640 2.384 2.350 2.417 . 0 0 "[ . 1 . 2]" 1
161 1 30 LEU HA 1 30 LEU HG 2.880 . 3.960 3.256 3.099 3.397 . 0 0 "[ . 1 . 2]" 1
162 1 30 LEU HA 1 30 LEU MD2 2.365 . 2.930 2.116 2.023 2.243 . 0 0 "[ . 1 . 2]" 1
163 1 30 LEU H 1 30 LEU HB3 2.870 . 3.940 3.657 3.616 3.729 . 0 0 "[ . 1 . 2]" 1
164 1 30 LEU H 1 30 LEU HG 2.655 . 3.510 2.590 2.391 2.966 . 0 0 "[ . 1 . 2]" 1
165 1 30 LEU H 1 30 LEU HB2 2.870 . 3.940 2.532 2.476 2.596 . 0 0 "[ . 1 . 2]" 1
166 1 28 GLU HB3 1 30 LEU H 3.180 . 4.560 3.984 3.706 4.574 0.014 15 0 "[ . 1 . 2]" 1
167 1 28 GLU HB2 1 30 LEU H 3.180 . 4.560 3.182 2.886 3.722 . 0 0 "[ . 1 . 2]" 1
168 1 24 CYS HA 1 30 LEU H 3.310 . 4.820 4.120 4.013 4.268 . 0 0 "[ . 1 . 2]" 1
169 1 25 LYS HA 1 30 LEU H 2.615 . 3.430 2.708 2.303 3.175 . 0 0 "[ . 1 . 2]" 1
170 1 29 HIS HA 1 30 LEU H 2.580 . 3.360 2.769 2.327 2.940 . 0 0 "[ . 1 . 2]" 1
171 1 31 ARG HA 1 31 ARG HG2 2.825 . 3.850 3.175 2.954 3.337 . 0 0 "[ . 1 . 2]" 1
172 1 31 ARG HA 1 31 ARG HG3 2.825 . 3.850 2.638 2.553 2.780 . 0 0 "[ . 1 . 2]" 1
173 1 30 LEU HB3 1 31 ARG H 2.630 . 3.460 2.058 1.858 2.213 . 0 0 "[ . 1 . 2]" 1
174 1 30 LEU HB2 1 31 ARG H 2.630 . 3.460 3.089 2.962 3.233 . 0 0 "[ . 1 . 2]" 1
175 1 31 ARG H 1 31 ARG HB2 2.720 . 3.640 2.664 2.500 2.837 . 0 0 "[ . 1 . 2]" 1
176 1 31 ARG H 1 31 ARG HB3 2.720 . 3.640 2.447 2.315 2.585 . 0 0 "[ . 1 . 2]" 1
177 1 31 ARG HE 1 31 ARG HG2 2.960 . 4.120 2.507 2.253 3.235 . 0 0 "[ . 1 . 2]" 1
178 1 31 ARG HE 1 44 THR MG 3.315 . 4.830 4.342 3.639 4.872 0.042 15 0 "[ . 1 . 2]" 1
179 1 31 ARG HE 1 31 ARG HG3 2.960 . 4.120 2.651 2.204 3.035 . 0 0 "[ . 1 . 2]" 1
180 1 31 ARG H 1 31 ARG HD2 3.595 . 5.390 5.028 4.770 5.277 . 0 0 "[ . 1 . 2]" 1
181 1 30 LEU HA 1 31 ARG H 2.655 . 3.510 2.657 2.529 2.746 . 0 0 "[ . 1 . 2]" 1
182 1 30 LEU H 1 31 ARG H 3.310 . 4.820 4.411 4.323 4.485 . 0 0 "[ . 1 . 2]" 1
183 1 35 CYS H 1 42 TRP H 3.600 . 5.400 4.891 4.642 5.126 . 0 0 "[ . 1 . 2]" 1
184 1 31 ARG H 1 46 ASN H 3.650 . 5.500 4.149 3.506 5.045 . 0 0 "[ . 1 . 2]" 1
185 1 31 ARG H 1 44 THR H 3.500 . 5.200 4.804 4.480 5.217 0.017 1 0 "[ . 1 . 2]" 1
186 1 31 ARG H 1 32 SER H 2.640 . 3.480 2.685 2.401 2.963 . 0 0 "[ . 1 . 2]" 1
187 1 32 SER H 1 44 THR MG 3.135 . 4.470 4.074 3.522 4.357 . 0 0 "[ . 1 . 2]" 1
188 1 30 LEU HB3 1 32 SER H 3.125 . 4.450 3.462 3.122 3.854 . 0 0 "[ . 1 . 2]" 1
189 1 30 LEU HB2 1 32 SER H 3.125 . 4.450 3.561 3.216 3.868 . 0 0 "[ . 1 . 2]" 1
190 1 31 ARG HB2 1 32 SER H 2.915 . 4.030 3.865 3.643 4.033 0.003 5 0 "[ . 1 . 2]" 1
191 1 31 ARG HB3 1 32 SER H 2.915 . 4.030 2.494 2.253 2.770 . 0 0 "[ . 1 . 2]" 1
192 1 24 CYS HB2 1 32 SER H 3.650 . 5.500 4.718 4.317 5.096 . 0 0 "[ . 1 . 2]" 1
193 1 24 CYS HB3 1 32 SER H 3.650 . 5.500 4.317 4.024 4.660 . 0 0 "[ . 1 . 2]" 1
194 1 32 SER H 1 44 THR HB 2.585 . 3.370 2.677 2.209 3.311 . 0 0 "[ . 1 . 2]" 1
195 1 32 SER H 1 43 CYS HA 3.450 . 5.100 4.751 4.467 4.980 . 0 0 "[ . 1 . 2]" 1
196 1 32 SER H 1 44 THR H 2.770 . 3.740 3.116 2.825 3.363 . 0 0 "[ . 1 . 2]" 1
197 1 21 ASP HB2 1 33 GLY H 2.945 . 4.090 3.193 2.794 3.906 . 0 0 "[ . 1 . 2]" 1
198 1 21 ASP HB3 1 33 GLY H 3.460 . 5.120 4.360 4.037 5.204 0.084 18 0 "[ . 1 . 2]" 1
199 1 24 CYS HB2 1 33 GLY H 3.450 . 5.100 3.681 3.274 3.982 . 0 0 "[ . 1 . 2]" 1
200 1 24 CYS HB3 1 33 GLY H 3.450 . 5.100 4.859 4.556 5.121 0.021 10 0 "[ . 1 . 2]" 1
201 1 21 ASP H 1 33 GLY H 3.650 . 5.500 4.764 4.415 5.251 . 0 0 "[ . 1 . 2]" 1
202 1 34 ARG H 1 43 CYS HA 3.090 . 4.380 2.747 2.328 3.315 . 0 0 "[ . 1 . 2]" 1
203 1 34 ARG H 1 35 CYS H 3.485 . 5.170 4.303 4.030 4.409 . 0 0 "[ . 1 . 2]" 1
204 1 34 ARG H 1 42 TRP H 3.110 . 4.420 3.399 3.060 3.793 . 0 0 "[ . 1 . 2]" 1
205 1 46 ASN H 1 47 CYS H 3.415 . 5.030 4.441 4.294 4.548 . 0 0 "[ . 1 . 2]" 1
206 1 24 CYS HB3 1 43 CYS HA 3.460 . 5.120 3.997 3.196 4.579 . 0 0 "[ . 1 . 2]" 1
207 1 30 LEU MD1 1 43 CYS HA 3.385 . 4.970 4.222 4.091 4.431 . 0 0 "[ . 1 . 2]" 1
208 1 7 ALA MB 1 43 CYS H 3.110 . 4.420 3.713 3.261 4.037 . 0 0 "[ . 1 . 2]" 1
209 1 42 TRP HB3 1 43 CYS H 2.840 . 3.880 3.669 3.331 3.825 . 0 0 "[ . 1 . 2]" 1
210 1 6 LEU HA 1 43 CYS H 3.005 . 4.210 3.353 3.203 3.534 . 0 0 "[ . 1 . 2]" 1
211 1 42 TRP HA 1 43 CYS H 2.470 . 3.140 2.125 2.082 2.174 . 0 0 "[ . 1 . 2]" 1
212 1 5 ASN H 1 43 CYS H 2.990 . 4.180 3.188 2.985 3.448 . 0 0 "[ . 1 . 2]" 1
213 1 42 TRP H 1 43 CYS H 3.475 . 5.150 4.142 4.017 4.250 . 0 0 "[ . 1 . 2]" 1
214 1 7 ALA H 1 43 CYS H 3.045 . 4.290 3.624 3.444 3.958 . 0 0 "[ . 1 . 2]" 1
215 1 6 LEU HA 1 42 TRP HA 2.540 . 3.280 2.306 2.180 2.469 . 0 0 "[ . 1 . 2]" 1
216 1 2 THR MG 1 46 ASN H 3.150 . 4.500 4.232 3.553 4.537 0.037 2 0 "[ . 1 . 2]" 1
217 1 30 LEU MD2 1 46 ASN H 3.140 . 4.480 3.670 2.822 4.505 0.025 10 0 "[ . 1 . 2]" 1
218 1 45 LYS HB2 1 46 ASN H 2.930 . 4.060 2.506 2.165 2.847 . 0 0 "[ . 1 . 2]" 1
219 1 45 LYS HB3 1 46 ASN H 2.930 . 4.060 3.784 3.576 3.973 . 0 0 "[ . 1 . 2]" 1
220 1 41 CYS HB3 1 42 TRP H 2.855 . 3.910 3.409 3.188 3.736 . 0 0 "[ . 1 . 2]" 1
221 1 42 TRP H 1 42 TRP HB2 2.455 . 3.110 2.293 2.220 2.345 . 0 0 "[ . 1 . 2]" 1
222 1 41 CYS HA 1 42 TRP H 2.270 . 2.740 2.032 1.982 2.157 . 0 0 "[ . 1 . 2]" 1
223 1 45 LYS HA 1 46 ASN H 2.435 . 3.070 2.379 2.230 2.542 . 0 0 "[ . 1 . 2]" 1
224 1 35 CYS HA 1 42 TRP H 2.970 . 4.140 3.208 2.692 3.466 . 0 0 "[ . 1 . 2]" 1
225 1 44 THR HA 1 44 THR MG 2.580 . 3.360 2.293 2.194 2.372 . 0 0 "[ . 1 . 2]" 1
226 1 44 THR H 1 44 THR MG 2.975 . 4.150 3.708 3.616 3.806 . 0 0 "[ . 1 . 2]" 1
227 1 44 THR H 1 44 THR HB 2.500 . 3.200 2.536 2.392 2.646 . 0 0 "[ . 1 . 2]" 1
228 1 44 THR MG 1 45 LYS H 2.590 . 3.380 2.949 2.622 3.253 . 0 0 "[ . 1 . 2]" 1
229 1 45 LYS H 1 45 LYS HD2 3.650 . 5.500 4.688 4.131 5.081 . 0 0 "[ . 1 . 2]" 1
230 1 45 LYS H 1 45 LYS HD3 3.650 . 5.500 4.596 4.219 4.966 . 0 0 "[ . 1 . 2]" 1
231 1 16 THR HB 1 19 SER H 3.065 . 4.330 2.929 2.680 4.386 0.056 15 0 "[ . 1 . 2]" 1
232 1 19 SER H 1 19 SER HB2 2.745 . 3.690 2.615 2.485 3.533 . 0 0 "[ . 1 . 2]" 1
233 1 19 SER H 1 19 SER HB3 2.745 . 3.690 3.114 2.368 3.557 . 0 0 "[ . 1 . 2]" 1
234 1 19 SER H 1 20 CYS H 2.675 . 3.550 2.519 2.371 2.715 . 0 0 "[ . 1 . 2]" 1
235 1 17 THR MG 1 18 GLY H 2.830 . 3.860 3.247 2.298 3.804 . 0 0 "[ . 1 . 2]" 1
236 1 16 THR MG 1 18 GLY H 2.775 . 3.750 2.229 1.954 2.997 . 0 0 "[ . 1 . 2]" 1
237 1 18 GLY H 1 21 ASP HB3 3.395 . 4.990 4.936 4.651 5.077 0.087 20 0 "[ . 1 . 2]" 1
238 1 16 THR HB 1 18 GLY H 2.990 . 4.180 4.152 4.019 4.244 0.064 13 0 "[ . 1 . 2]" 1
239 1 17 THR HB 1 18 GLY H 3.045 . 4.290 3.219 2.622 4.168 . 0 0 "[ . 1 . 2]" 1
240 1 16 THR MG 1 17 THR HA 3.535 . 5.270 4.450 4.322 4.589 . 0 0 "[ . 1 . 2]" 1
241 1 16 THR MG 1 17 THR HB 3.650 . 5.500 4.551 4.059 5.613 0.113 15 0 "[ . 1 . 2]" 1
242 1 17 THR HA 1 18 GLY HA2 3.430 . 5.060 4.833 4.771 4.909 . 0 0 "[ . 1 . 2]" 1
243 1 16 THR HB 1 17 THR H 3.000 . 4.200 4.202 3.889 4.242 0.042 3 0 "[ . 1 . 2]" 1
244 1 17 THR H 1 17 THR HB 2.645 . 3.490 2.572 2.430 2.663 . 0 0 "[ . 1 . 2]" 1
245 1 16 THR HA 1 17 THR H 2.625 . 3.450 2.183 2.125 2.231 . 0 0 "[ . 1 . 2]" 1
246 1 17 THR H 1 17 THR MG 2.975 . 4.150 3.186 2.058 3.782 . 0 0 "[ . 1 . 2]" 1
247 1 16 THR MG 1 17 THR H 2.950 . 4.100 3.026 2.769 3.855 . 0 0 "[ . 1 . 2]" 1
248 1 17 THR H 1 18 GLY H 2.995 . 4.190 2.695 2.513 2.819 . 0 0 "[ . 1 . 2]" 1
249 1 16 THR H 1 17 THR H 3.335 . 4.870 4.174 4.019 4.407 . 0 0 "[ . 1 . 2]" 1
250 1 16 THR H 1 16 THR MG 2.945 . 4.090 3.761 2.269 3.922 . 0 0 "[ . 1 . 2]" 1
251 1 16 THR H 1 16 THR HB 2.850 . 3.900 2.695 2.470 3.465 . 0 0 "[ . 1 . 2]" 1
252 1 15 PHE HB2 1 16 THR H 3.020 . 4.240 2.548 2.032 3.016 . 0 0 "[ . 1 . 2]" 1
253 1 15 PHE HB3 1 16 THR H 3.020 . 4.240 3.653 3.163 3.943 . 0 0 "[ . 1 . 2]" 1
254 1 15 PHE H 1 16 THR H 2.465 . 3.130 2.174 2.012 2.604 . 0 0 "[ . 1 . 2]" 1
255 1 15 PHE H 1 15 PHE HB3 2.905 . 4.010 3.657 3.600 3.725 . 0 0 "[ . 1 . 2]" 1
256 1 15 PHE H 1 15 PHE HB2 2.905 . 4.010 2.523 2.467 2.595 . 0 0 "[ . 1 . 2]" 1
257 1 15 PHE H 1 15 PHE QD 3.240 . 4.680 2.836 2.637 3.194 . 0 0 "[ . 1 . 2]" 1
258 1 10 TYR QE 1 15 PHE H 3.465 . 5.130 4.586 3.830 5.132 0.002 18 0 "[ . 1 . 2]" 1
259 1 15 PHE HA 1 15 PHE QD 2.655 . 3.510 2.633 2.477 2.862 . 0 0 "[ . 1 . 2]" 1
260 1 39 PHE HA 1 39 PHE QD 2.755 . 3.710 2.866 2.462 3.749 0.039 8 0 "[ . 1 . 2]" 1
261 1 13 PRO HB2 1 15 PHE QD 3.265 . 4.730 4.244 3.848 4.756 0.026 4 0 "[ . 1 . 2]" 1
262 1 23 HIS HA 1 23 HIS HD2 3.365 . 4.930 4.174 3.889 4.343 . 0 0 "[ . 1 . 2]" 1
263 1 22 ASP HB2 1 23 HIS H 2.845 . 3.890 3.805 3.683 3.900 0.010 5 0 "[ . 1 . 2]" 1
264 1 22 ASP HB3 1 23 HIS H 2.690 . 3.580 2.477 2.313 2.665 . 0 0 "[ . 1 . 2]" 1
265 1 22 ASP H 1 23 HIS H 2.800 . 3.800 2.714 2.581 2.829 . 0 0 "[ . 1 . 2]" 1
266 1 6 LEU H 1 42 TRP HD1 3.125 . 4.450 3.857 3.349 4.317 . 0 0 "[ . 1 . 2]" 1
267 1 20 CYS H 1 22 ASP H 3.340 . 4.880 3.960 3.807 4.128 . 0 0 "[ . 1 . 2]" 1
268 1 14 CYS H 1 39 PHE QD 3.320 . 4.840 4.042 3.119 4.843 0.003 16 0 "[ . 1 . 2]" 1
269 1 5 ASN HA 1 6 LEU HB2 3.290 . 4.780 4.647 4.380 4.804 0.024 20 0 "[ . 1 . 2]" 1
270 1 5 ASN HA 1 6 LEU H 2.415 . 3.030 2.336 2.192 2.479 . 0 0 "[ . 1 . 2]" 1
271 1 4 GLU HA 1 44 THR HA 2.960 . 4.120 2.285 1.878 2.723 . 0 0 "[ . 1 . 2]" 1
272 1 4 GLU HA 1 4 GLU HG2 3.020 . 4.240 3.151 2.822 3.702 . 0 0 "[ . 1 . 2]" 1
273 1 4 GLU HA 1 4 GLU HG3 3.020 . 4.240 2.502 2.279 2.638 . 0 0 "[ . 1 . 2]" 1
274 1 4 GLU HA 1 44 THR MG 3.175 . 4.550 3.649 3.122 4.187 . 0 0 "[ . 1 . 2]" 1
275 1 4 GLU H 1 44 THR MG 3.630 . 5.460 4.578 3.825 5.337 . 0 0 "[ . 1 . 2]" 1
276 1 4 GLU H 1 4 GLU HB3 2.805 . 3.810 2.603 2.381 2.847 . 0 0 "[ . 1 . 2]" 1
277 1 4 GLU H 1 4 GLU HB2 2.805 . 3.810 2.798 2.454 3.230 . 0 0 "[ . 1 . 2]" 1
278 1 3 CYS HA 1 4 GLU H 2.365 . 2.930 2.265 2.137 2.577 . 0 0 "[ . 1 . 2]" 1
279 1 3 CYS H 1 4 GLU H 3.405 . 5.010 4.345 4.168 4.507 . 0 0 "[ . 1 . 2]" 1
280 1 2 THR H 1 3 CYS H 3.530 . 5.260 4.361 4.179 4.486 . 0 0 "[ . 1 . 2]" 1
281 1 21 ASP H 1 22 ASP H 2.715 . 3.630 2.664 2.572 2.745 . 0 0 "[ . 1 . 2]" 1
282 1 2 THR HA 1 3 CYS H 2.360 . 2.920 2.127 1.976 2.357 . 0 0 "[ . 1 . 2]" 1
283 1 2 THR HB 1 3 CYS H 2.475 . 3.150 3.019 2.604 3.209 0.059 2 0 "[ . 1 . 2]" 1
284 1 17 THR HA 1 21 ASP H 3.165 . 4.530 3.929 3.683 4.207 . 0 0 "[ . 1 . 2]" 1
285 1 3 CYS H 1 45 LYS HG3 3.315 . 4.830 3.448 2.864 4.112 . 0 0 "[ . 1 . 2]" 1
286 1 2 THR MG 1 3 CYS H 2.650 . 3.500 3.507 3.420 3.548 0.048 14 0 "[ . 1 . 2]" 1
287 1 20 CYS HA 1 23 HIS HB2 2.935 . 4.070 3.502 2.945 4.008 . 0 0 "[ . 1 . 2]" 1
288 1 20 CYS HA 1 23 HIS HB3 2.935 . 4.070 2.848 2.494 3.280 . 0 0 "[ . 1 . 2]" 1
289 1 20 CYS H 1 20 CYS HB2 2.705 . 3.610 2.578 2.387 2.727 . 0 0 "[ . 1 . 2]" 1
290 1 42 TRP HB2 1 42 TRP HE3 2.775 . 3.750 2.633 2.518 2.774 . 0 0 "[ . 1 . 2]" 1
291 1 20 CYS H 1 21 ASP HB3 3.450 . 5.100 4.560 4.253 4.784 . 0 0 "[ . 1 . 2]" 1
292 1 20 CYS H 1 20 CYS HB3 2.705 . 3.610 2.413 2.340 2.574 . 0 0 "[ . 1 . 2]" 1
293 1 6 LEU MD1 1 42 TRP HE3 3.500 . 5.200 5.232 4.776 5.304 0.104 20 0 "[ . 1 . 2]" 1
294 1 6 LEU MD2 1 42 TRP HE3 3.090 . 4.380 3.102 2.870 3.198 . 0 0 "[ . 1 . 2]" 1
295 1 36 ARG HG3 1 42 TRP HE3 2.960 . 4.120 2.991 2.136 3.719 . 0 0 "[ . 1 . 2]" 1
296 1 36 ARG HG2 1 42 TRP HE3 2.960 . 4.120 2.926 2.601 4.173 0.053 3 0 "[ . 1 . 2]" 1
297 1 40 ARG HG2 1 42 TRP HE3 3.650 . 5.500 5.171 4.783 5.594 0.094 16 0 "[ . 1 . 2]" 1
298 1 40 ARG HG3 1 42 TRP HE3 3.650 . 5.500 4.656 3.870 5.535 0.035 9 0 "[ . 1 . 2]" 1
299 1 36 ARG HB2 1 42 TRP HE3 2.620 . 3.440 2.467 2.019 2.921 . 0 0 "[ . 1 . 2]" 1
300 1 36 ARG HB3 1 42 TRP HE3 3.080 . 4.360 4.007 3.378 4.375 0.015 15 0 "[ . 1 . 2]" 1
301 1 19 SER HB2 1 20 CYS H 2.950 . 4.100 3.112 2.428 4.046 . 0 0 "[ . 1 . 2]" 1
302 1 19 SER HB3 1 20 CYS H 2.950 . 4.100 3.428 2.460 4.116 0.016 5 0 "[ . 1 . 2]" 1
303 1 42 TRP HA 1 42 TRP HE3 3.215 . 4.630 4.088 3.966 4.242 . 0 0 "[ . 1 . 2]" 1
304 1 35 CYS HA 1 42 TRP HE3 3.460 . 5.120 4.310 3.406 5.134 0.014 2 0 "[ . 1 . 2]" 1
305 1 20 CYS H 1 21 ASP H 2.625 . 3.450 2.548 2.199 2.733 . 0 0 "[ . 1 . 2]" 1
306 1 42 TRP H 1 42 TRP HE3 2.850 . 3.900 3.216 2.758 3.557 . 0 0 "[ . 1 . 2]" 1
307 1 36 ARG H 1 42 TRP HE3 3.095 . 4.390 3.102 2.426 3.746 . 0 0 "[ . 1 . 2]" 1
308 1 19 SER HA 1 21 ASP H 3.285 . 4.770 4.564 4.408 4.758 . 0 0 "[ . 1 . 2]" 1
309 1 21 ASP H 1 22 ASP HB2 3.410 . 5.020 5.016 4.936 5.083 0.063 18 0 "[ . 1 . 2]" 1
310 1 21 ASP H 1 21 ASP HB2 2.470 . 3.140 2.531 2.415 2.650 . 0 0 "[ . 1 . 2]" 1
311 1 19 SER HA 1 23 HIS H 3.240 . 4.680 4.136 3.704 4.543 . 0 0 "[ . 1 . 2]" 1
312 1 20 CYS HA 1 23 HIS H 3.100 . 4.400 3.469 3.039 3.803 . 0 0 "[ . 1 . 2]" 1
313 1 21 ASP HA 1 24 CYS H 3.020 . 4.240 3.676 3.282 3.919 . 0 0 "[ . 1 . 2]" 1
314 1 20 CYS HA 1 24 CYS H 3.260 . 4.720 4.107 3.894 4.418 . 0 0 "[ . 1 . 2]" 1
315 1 23 HIS HD2 1 24 CYS H 3.050 . 4.300 3.567 3.276 3.741 . 0 0 "[ . 1 . 2]" 1
316 1 22 ASP H 1 24 CYS H 3.445 . 5.090 4.374 4.121 4.601 . 0 0 "[ . 1 . 2]" 1
317 1 24 CYS H 1 25 LYS H 2.730 . 3.660 2.744 2.662 2.856 . 0 0 "[ . 1 . 2]" 1
318 1 24 CYS HB2 1 25 LYS H 2.990 . 4.180 3.005 2.704 3.386 . 0 0 "[ . 1 . 2]" 1
319 1 24 CYS HB3 1 25 LYS H 2.990 . 4.180 3.845 3.648 4.005 . 0 0 "[ . 1 . 2]" 1
320 1 13 PRO HB3 1 14 CYS H 2.855 . 3.910 3.336 2.897 3.856 . 0 0 "[ . 1 . 2]" 1
321 1 14 CYS H 1 39 PHE HA 3.035 . 4.270 3.715 3.148 4.062 . 0 0 "[ . 1 . 2]" 1
322 1 13 PRO HA 1 14 CYS H 2.385 . 2.970 2.277 2.143 2.495 . 0 0 "[ . 1 . 2]" 1
323 1 10 TYR QE 1 14 CYS H 3.250 . 4.700 3.768 3.177 4.617 . 0 0 "[ . 1 . 2]" 1
324 1 14 CYS H 1 14 CYS HB2 2.645 . 3.490 2.805 2.681 2.890 . 0 0 "[ . 1 . 2]" 1
325 1 36 ARG HB3 1 37 ASP H 2.445 . 3.090 2.095 1.909 2.373 . 0 0 "[ . 1 . 2]" 1
326 1 36 ARG HB2 1 37 ASP H 2.765 . 3.730 3.372 3.181 3.771 0.041 1 0 "[ . 1 . 2]" 1
327 1 37 ASP H 1 37 ASP HB2 2.775 . 3.750 2.797 2.392 3.673 . 0 0 "[ . 1 . 2]" 1
328 1 37 ASP H 1 37 ASP HB3 2.775 . 3.750 2.904 2.447 3.667 . 0 0 "[ . 1 . 2]" 1
329 1 46 ASN H 1 46 ASN HD21 3.440 . 5.080 3.525 2.401 4.825 . 0 0 "[ . 1 . 2]" 1
330 1 6 LEU HA 1 42 TRP HD1 3.140 . 4.480 4.227 3.963 4.520 0.040 19 0 "[ . 1 . 2]" 1
331 1 42 TRP HB3 1 42 TRP HD1 2.440 . 3.080 2.663 2.600 2.734 . 0 0 "[ . 1 . 2]" 1
332 1 42 TRP HA 1 42 TRP HD1 3.175 . 4.550 3.363 3.223 3.506 . 0 0 "[ . 1 . 2]" 1
333 1 6 LEU MD1 1 41 CYS H 3.650 . 5.500 5.452 4.793 5.554 0.054 11 0 "[ . 1 . 2]" 1
334 1 7 ALA MB 1 41 CYS H 3.235 . 4.670 3.910 3.384 4.308 . 0 0 "[ . 1 . 2]" 1
335 1 41 CYS H 1 41 CYS HB3 2.785 . 3.770 3.550 3.473 3.583 . 0 0 "[ . 1 . 2]" 1
336 1 41 CYS H 1 41 CYS HB2 2.585 . 3.370 2.302 2.203 2.352 . 0 0 "[ . 1 . 2]" 1
337 1 6 LEU HA 1 41 CYS H 3.650 . 5.500 5.159 4.733 5.386 . 0 0 "[ . 1 . 2]" 1
338 1 40 ARG HA 1 41 CYS H 2.600 . 3.400 2.344 2.056 2.525 . 0 0 "[ . 1 . 2]" 1
339 1 40 ARG H 1 40 ARG HG2 3.650 . 5.500 4.642 3.976 4.820 . 0 0 "[ . 1 . 2]" 1
340 1 40 ARG H 1 40 ARG HG3 3.650 . 5.500 4.390 3.012 4.593 . 0 0 "[ . 1 . 2]" 1
341 1 38 ASP H 1 39 PHE H 2.515 . 3.230 2.577 2.252 2.764 . 0 0 "[ . 1 . 2]" 1
342 1 3 CYS H 1 45 LYS HG2 3.315 . 4.830 3.860 3.316 4.798 . 0 0 "[ . 1 . 2]" 1
343 1 17 THR MG 1 21 ASP H 3.370 . 4.940 4.053 3.456 4.969 0.029 7 0 "[ . 1 . 2]" 1
344 1 18 GLY HA2 1 21 ASP H 3.060 . 4.320 3.504 3.286 3.788 . 0 0 "[ . 1 . 2]" 1
345 1 5 ASN HA 1 42 TRP HD1 2.675 . 3.550 2.711 2.355 3.213 . 0 0 "[ . 1 . 2]" 1
346 1 6 LEU MD2 1 41 CYS H 3.320 . 4.840 3.462 3.088 3.833 . 0 0 "[ . 1 . 2]" 1
347 1 6 LEU MD2 1 40 ARG HE 3.160 . 4.520 3.563 2.544 4.554 0.034 9 0 "[ . 1 . 2]" 1
348 1 6 LEU HG 1 42 TRP HD1 3.260 . 4.720 4.252 3.720 4.732 0.012 20 0 "[ . 1 . 2]" 1
349 1 6 LEU MD1 1 40 ARG HE 3.335 . 4.870 3.999 2.982 4.910 0.040 1 0 "[ . 1 . 2]" 1
350 1 19 SER HA 1 22 ASP H 3.000 . 4.200 3.541 3.182 3.974 . 0 0 "[ . 1 . 2]" 1
351 1 16 THR MG 1 19 SER H 2.740 . 3.680 2.413 1.782 2.855 0.018 15 0 "[ . 1 . 2]" 1
352 1 40 ARG H 1 42 TRP HE3 3.420 . 5.040 4.157 3.790 4.763 . 0 0 "[ . 1 . 2]" 1
353 1 19 SER H 1 21 ASP H 3.325 . 4.850 4.051 3.699 4.288 . 0 0 "[ . 1 . 2]" 1
354 1 23 HIS H 1 23 HIS HB2 2.580 . 3.360 2.515 2.377 2.641 . 0 0 "[ . 1 . 2]" 1
355 1 10 TYR QE 1 23 HIS H 3.460 . 5.120 4.879 4.283 5.145 0.025 15 0 "[ . 1 . 2]" 1
356 1 10 TYR QD 1 23 HIS H 3.535 . 5.270 4.937 4.322 5.283 0.013 5 0 "[ . 1 . 2]" 1
357 1 23 HIS H 1 23 HIS HD2 3.425 . 5.050 5.058 4.946 5.084 0.034 19 0 "[ . 1 . 2]" 1
358 1 23 HIS HD2 1 24 CYS HA 2.745 . 3.690 3.103 2.769 3.331 . 0 0 "[ . 1 . 2]" 1
359 1 7 ALA MB 1 23 HIS HD2 2.770 . 3.740 3.282 2.236 3.771 0.031 5 0 "[ . 1 . 2]" 1
360 1 23 HIS H 1 25 LYS H 3.425 . 5.050 4.096 3.942 4.322 . 0 0 "[ . 1 . 2]" 1
361 1 25 LYS H 1 27 LYS H 3.450 . 5.100 4.277 3.959 4.591 . 0 0 "[ . 1 . 2]" 1
362 1 25 LYS HB2 1 32 SER HA 3.650 . 5.500 4.687 2.713 5.297 . 0 0 "[ . 1 . 2]" 1
363 1 22 ASP HA 1 26 ASN HD22 2.975 . 4.150 3.530 2.764 4.155 0.005 3 0 "[ . 1 . 2]" 1
364 1 22 ASP HA 1 26 ASN HD21 2.975 . 4.150 3.106 2.090 4.156 0.006 4 0 "[ . 1 . 2]" 1
365 1 28 GLU H 1 30 LEU H 3.070 . 4.340 4.052 3.799 4.351 0.011 18 0 "[ . 1 . 2]" 1
366 1 31 ARG H 1 31 ARG HD3 3.595 . 5.390 4.866 4.643 5.121 . 0 0 "[ . 1 . 2]" 1
367 1 34 ARG H 1 42 TRP HB2 3.245 . 4.690 4.392 4.008 4.693 0.003 5 0 "[ . 1 . 2]" 1
368 1 34 ARG H 1 42 TRP HB3 3.410 . 5.020 4.464 4.005 4.803 . 0 0 "[ . 1 . 2]" 1
369 1 34 ARG H 1 34 ARG HG2 3.065 . 4.330 3.422 2.235 4.252 . 0 0 "[ . 1 . 2]" 1
370 1 34 ARG H 1 34 ARG HG3 3.065 . 4.330 3.141 2.437 4.358 0.028 14 0 "[ . 1 . 2]" 1
371 1 2 THR MG 1 46 ASN HA 2.715 . 3.630 2.498 2.023 2.870 . 0 0 "[ . 1 . 2]" 1
372 1 46 ASN H 1 46 ASN HD22 3.440 . 5.080 4.335 3.679 5.103 0.023 4 0 "[ . 1 . 2]" 1
373 1 35 CYS HA 1 41 CYS HB3 3.435 . 5.070 4.881 4.272 5.088 0.018 15 0 "[ . 1 . 2]" 1
374 1 35 CYS HA 1 36 ARG HB2 3.085 . 4.370 4.382 4.167 4.423 0.053 19 0 "[ . 1 . 2]" 1
375 1 35 CYS HA 1 42 TRP HB2 3.360 . 4.920 4.483 3.672 4.939 0.019 18 0 "[ . 1 . 2]" 1
376 1 35 CYS H 1 35 CYS HB3 2.905 . 4.010 3.635 3.550 3.695 . 0 0 "[ . 1 . 2]" 1
377 1 35 CYS H 1 35 CYS HB2 2.905 . 4.010 2.553 2.495 2.623 . 0 0 "[ . 1 . 2]" 1
378 1 35 CYS HA 1 36 ARG H 2.505 . 3.210 2.096 2.048 2.171 . 0 0 "[ . 1 . 2]" 1
379 1 36 ARG H 1 36 ARG HB2 2.720 . 3.640 2.389 2.107 2.501 . 0 0 "[ . 1 . 2]" 1
380 1 36 ARG H 1 36 ARG HB3 2.870 . 3.940 3.620 3.396 3.696 . 0 0 "[ . 1 . 2]" 1
381 1 35 CYS HB3 1 36 ARG H 3.175 . 4.550 3.388 2.933 3.746 . 0 0 "[ . 1 . 2]" 1
382 1 35 CYS HB2 1 36 ARG H 3.175 . 4.550 4.122 3.916 4.321 . 0 0 "[ . 1 . 2]" 1
383 1 38 ASP H 1 38 ASP HB3 2.940 . 4.080 3.424 2.424 3.689 . 0 0 "[ . 1 . 2]" 1
384 1 38 ASP H 1 38 ASP HB2 2.940 . 4.080 2.535 2.323 3.583 . 0 0 "[ . 1 . 2]" 1
385 1 33 GLY HA2 1 43 CYS HA 2.775 . 3.750 2.044 1.907 2.194 . 0 0 "[ . 1 . 2]" 1
386 1 33 GLY HA3 1 43 CYS HA 2.775 . 3.750 3.542 2.308 3.820 0.070 18 0 "[ . 1 . 2]" 1
387 1 30 LEU MD1 1 44 THR H 3.155 . 4.510 4.198 3.843 4.530 0.020 1 0 "[ . 1 . 2]" 1
388 1 7 ALA MB 1 10 TYR QD 2.875 . 3.950 3.474 3.166 3.736 . 0 0 "[ . 1 . 2]" 1
389 1 25 LYS HE2 1 32 SER HA 3.365 . 4.930 3.820 2.147 4.946 0.016 5 0 "[ . 1 . 2]" 1
390 1 25 LYS HE3 1 32 SER HA 3.365 . 4.930 3.746 2.157 4.995 0.065 10 0 "[ . 1 . 2]" 1
391 1 7 ALA MB 1 42 TRP HA 3.030 . 4.260 4.196 3.780 4.354 0.094 19 0 "[ . 1 . 2]" 1
392 1 17 THR MG 1 18 GLY HA3 3.350 . 4.900 4.443 3.663 4.917 0.017 13 0 "[ . 1 . 2]" 1
393 1 17 THR MG 1 18 GLY HA2 3.080 . 4.360 3.638 3.248 3.940 . 0 0 "[ . 1 . 2]" 1
394 1 18 GLY HA2 1 21 ASP HB3 2.860 . 3.920 2.530 2.241 2.956 . 0 0 "[ . 1 . 2]" 1
395 1 14 CYS HB3 1 39 PHE HA 2.930 . 4.060 3.315 2.995 3.715 . 0 0 "[ . 1 . 2]" 1
396 1 18 GLY HA2 1 21 ASP HB2 2.980 . 4.160 3.529 2.931 4.165 0.005 5 0 "[ . 1 . 2]" 1
397 1 31 ARG HD2 1 44 THR MG 2.900 . 4.000 3.592 2.940 4.025 0.025 20 0 "[ . 1 . 2]" 1
398 1 31 ARG HD3 1 44 THR MG 2.900 . 4.000 2.412 1.993 2.775 . 0 0 "[ . 1 . 2]" 1
399 1 4 GLU HG3 1 42 TRP HB3 3.115 . 4.430 2.724 2.055 3.497 . 0 0 "[ . 1 . 2]" 1
400 1 7 ALA MB 1 41 CYS HB2 2.560 . 3.320 2.407 2.149 2.785 . 0 0 "[ . 1 . 2]" 1
401 1 2 THR HA 1 46 ASN HA 3.190 . 4.580 2.503 2.292 3.079 . 0 0 "[ . 1 . 2]" 1
402 1 24 CYS HB2 1 43 CYS HB3 3.100 . 4.400 3.348 2.967 3.811 . 0 0 "[ . 1 . 2]" 1
403 1 24 CYS HB3 1 43 CYS HB3 3.100 . 4.400 2.201 2.027 2.366 . 0 0 "[ . 1 . 2]" 1
404 1 10 TYR QD 1 14 CYS HA 3.650 . 5.500 5.153 4.515 5.505 0.005 18 0 "[ . 1 . 2]" 1
405 1 10 TYR QE 1 14 CYS HA 2.835 . 3.870 3.056 2.579 3.435 . 0 0 "[ . 1 . 2]" 1
406 1 10 TYR QE 1 41 CYS HB2 3.470 . 5.140 4.243 3.900 4.582 . 0 0 "[ . 1 . 2]" 1
407 1 7 ALA MB 1 10 TYR QE 3.495 . 5.190 5.049 4.679 5.257 0.067 16 0 "[ . 1 . 2]" 1
408 1 19 SER HA 1 22 ASP HB3 3.010 . 4.220 2.689 2.218 3.377 . 0 0 "[ . 1 . 2]" 1
409 1 28 GLU HA 1 28 GLU HG2 2.790 . 3.780 2.986 2.325 3.129 . 0 0 "[ . 1 . 2]" 1
410 1 24 CYS HA 1 28 GLU HG2 3.030 . 4.260 2.906 2.279 4.271 0.011 19 0 "[ . 1 . 2]" 1
411 1 30 LEU HB3 1 30 LEU MD1 2.720 . 3.640 2.343 2.321 2.381 . 0 0 "[ . 1 . 2]" 1
412 1 24 CYS HB2 1 43 CYS HA 3.460 . 5.120 4.293 3.694 4.796 . 0 0 "[ . 1 . 2]" 1
413 1 16 THR HA 1 16 THR MG 2.665 . 3.530 2.379 2.291 3.164 . 0 0 "[ . 1 . 2]" 1
414 1 13 PRO HB3 1 39 PHE QD 3.360 . 4.920 4.426 2.191 4.948 0.028 4 0 "[ . 1 . 2]" 1
415 1 13 PRO HB2 1 15 PHE QE 3.160 . 4.520 3.693 2.929 4.448 . 0 0 "[ . 1 . 2]" 1
416 1 13 PRO HB2 1 39 PHE QD 3.330 . 4.860 4.249 2.963 4.879 0.019 11 0 "[ . 1 . 2]" 1
417 1 15 PHE HA 1 15 PHE QE 3.175 . 4.550 4.560 4.460 4.590 0.040 4 0 "[ . 1 . 2]" 1
418 1 28 GLU HB3 1 30 LEU MD1 2.975 . 4.150 2.677 2.394 2.985 . 0 0 "[ . 1 . 2]" 1
419 1 28 GLU HB2 1 30 LEU MD1 2.975 . 4.150 2.972 2.575 3.336 . 0 0 "[ . 1 . 2]" 1
420 1 30 LEU MD1 1 43 CYS HB2 2.710 . 3.620 2.325 2.015 2.638 . 0 0 "[ . 1 . 2]" 1
421 1 30 LEU MD1 1 43 CYS HB3 2.730 . 3.660 2.260 2.007 2.505 . 0 0 "[ . 1 . 2]" 1
422 1 4 GLU HG2 1 42 TRP HB3 3.115 . 4.430 2.061 1.862 2.794 . 0 0 "[ . 1 . 2]" 1
423 1 25 LYS HB3 1 32 SER HA 3.650 . 5.500 4.765 2.446 5.398 . 0 0 "[ . 1 . 2]" 1
424 1 25 LYS HD2 1 32 SER HA 3.650 . 5.500 3.738 2.226 5.227 . 0 0 "[ . 1 . 2]" 1
425 1 25 LYS HD3 1 32 SER HA 3.650 . 5.500 3.770 2.063 5.005 . 0 0 "[ . 1 . 2]" 1
426 1 1 LYS QG 1 2 THR H 2.780 . 3.760 2.863 1.978 3.784 0.024 5 0 "[ . 1 . 2]" 1
427 1 3 CYS H 1 45 LYS QG 2.945 . 4.090 3.205 2.737 3.596 . 0 0 "[ . 1 . 2]" 1
428 1 3 CYS QB 1 4 GLU H 3.030 . 4.260 2.933 2.284 3.467 . 0 0 "[ . 1 . 2]" 1
429 1 3 CYS QB 1 47 CYS QB 2.880 . 3.960 3.556 2.403 4.011 0.051 4 0 "[ . 1 . 2]" 1
430 1 4 GLU H 1 4 GLU QB 2.570 . 3.340 2.387 2.191 2.669 . 0 0 "[ . 1 . 2]" 1
431 1 4 GLU H 1 4 GLU QG 3.235 . 4.670 4.013 3.917 4.146 . 0 0 "[ . 1 . 2]" 1
432 1 4 GLU HA 1 4 GLU QG 2.730 . 3.660 2.407 2.230 2.584 . 0 0 "[ . 1 . 2]" 1
433 1 4 GLU QB 1 5 ASN H 2.975 . 4.150 3.800 3.623 3.937 . 0 0 "[ . 1 . 2]" 1
434 1 4 GLU QB 1 42 TRP HB3 3.100 . 4.400 3.933 3.454 4.215 . 0 0 "[ . 1 . 2]" 1
435 1 4 GLU QB 1 42 TRP HD1 2.680 . 3.560 3.462 3.081 3.578 0.018 17 0 "[ . 1 . 2]" 1
436 1 4 GLU QB 1 44 THR HA 3.275 . 4.750 3.333 2.589 4.149 . 0 0 "[ . 1 . 2]" 1
437 1 4 GLU QG 1 5 ASN H 2.880 . 3.960 3.023 2.657 3.351 . 0 0 "[ . 1 . 2]" 1
438 1 4 GLU QG 1 42 TRP HB3 2.740 . 3.680 1.959 1.855 2.285 . 0 0 "[ . 1 . 2]" 1
439 1 4 GLU QG 1 42 TRP HD1 2.560 . 3.320 2.192 1.960 3.270 . 0 0 "[ . 1 . 2]" 1
440 1 4 GLU QG 1 44 THR HA 3.180 . 4.560 3.104 2.289 4.280 . 0 0 "[ . 1 . 2]" 1
441 1 5 ASN H 1 5 ASN QB 2.655 . 3.510 2.725 2.440 3.140 . 0 0 "[ . 1 . 2]" 1
442 1 5 ASN QB 1 6 LEU H 2.855 . 3.910 3.071 2.235 3.674 . 0 0 "[ . 1 . 2]" 1
443 1 6 LEU MD1 1 40 ARG QB 3.120 . 4.440 3.867 3.270 4.419 . 0 0 "[ . 1 . 2]" 1
444 1 6 LEU MD1 1 40 ARG QG 2.900 . 4.000 2.946 2.182 4.023 0.023 16 0 "[ . 1 . 2]" 1
445 1 6 LEU MD2 1 40 ARG QB 2.775 . 3.750 2.521 1.846 3.099 . 0 0 "[ . 1 . 2]" 1
446 1 6 LEU MD2 1 40 ARG QG 2.660 . 3.520 2.044 1.790 3.146 0.010 19 0 "[ . 1 . 2]" 1
447 1 7 ALA MB 1 10 TYR QB 2.630 . 3.460 2.028 1.808 2.205 . 0 0 "[ . 1 . 2]" 1
448 1 8 ASP H 1 8 ASP QB 2.680 . 3.560 2.362 2.255 2.644 . 0 0 "[ . 1 . 2]" 1
449 1 8 ASP QB 1 9 THR H 2.860 . 3.920 2.683 2.341 3.631 . 0 0 "[ . 1 . 2]" 1
450 1 10 TYR QB 1 23 HIS HD2 2.885 . 3.970 2.693 2.181 3.377 . 0 0 "[ . 1 . 2]" 1
451 1 10 TYR QD 1 20 CYS QB 3.345 . 4.890 4.505 4.168 4.843 . 0 0 "[ . 1 . 2]" 1
452 1 10 TYR QD 1 23 HIS QB 2.500 . 3.200 2.576 2.134 2.896 . 0 0 "[ . 1 . 2]" 1
453 1 10 TYR QE 1 20 CYS QB 3.060 . 4.320 3.452 3.040 3.662 . 0 0 "[ . 1 . 2]" 1
454 1 11 LYS H 1 11 LYS QB 2.515 . 3.230 2.553 2.219 2.957 . 0 0 "[ . 1 . 2]" 1
455 1 11 LYS H 1 11 LYS QG 2.860 . 3.920 2.569 1.837 3.975 0.055 5 0 "[ . 1 . 2]" 1
456 1 11 LYS QB 1 11 LYS QZ 3.400 . 5.000 3.538 2.583 4.237 . 0 0 "[ . 1 . 2]" 1
457 1 11 LYS QB 1 12 GLY H 2.945 . 4.090 3.412 2.763 3.893 . 0 0 "[ . 1 . 2]" 1
458 1 11 LYS QG 1 12 GLY H 3.280 . 4.760 4.160 2.787 4.516 . 0 0 "[ . 1 . 2]" 1
459 1 12 GLY H 1 13 PRO QD 3.270 . 4.740 4.217 4.009 4.374 . 0 0 "[ . 1 . 2]" 1
460 1 12 GLY QA 1 13 PRO QG 3.135 . 4.470 3.586 3.457 3.792 . 0 0 "[ . 1 . 2]" 1
461 1 12 GLY QA 1 13 PRO QD 2.340 . 2.880 1.993 1.911 2.081 . 0 0 "[ . 1 . 2]" 1
462 1 13 PRO QG 1 15 PHE QE 3.055 . 4.310 3.036 2.283 3.385 . 0 0 "[ . 1 . 2]" 1
463 1 14 CYS H 1 39 PHE QB 3.105 . 4.410 2.802 1.997 3.247 . 0 0 "[ . 1 . 2]" 1
464 1 15 PHE H 1 15 PHE QB 2.485 . 3.170 2.481 2.429 2.549 . 0 0 "[ . 1 . 2]" 1
465 1 15 PHE QB 1 16 THR H 2.685 . 3.570 2.500 2.009 2.925 . 0 0 "[ . 1 . 2]" 1
466 1 15 PHE QB 1 16 THR HB 3.155 . 4.510 4.098 3.833 4.409 . 0 0 "[ . 1 . 2]" 1
467 1 16 THR MG 1 19 SER QB 3.570 . 5.340 3.432 1.947 4.214 . 0 0 "[ . 1 . 2]" 1
468 1 17 THR HA 1 20 CYS QB 2.830 . 3.860 2.570 2.014 3.362 . 0 0 "[ . 1 . 2]" 1
469 1 19 SER H 1 19 SER QB 2.415 . 3.030 2.417 2.213 2.686 . 0 0 "[ . 1 . 2]" 1
470 1 19 SER H 1 20 CYS QB 3.435 . 5.070 4.229 4.049 4.446 . 0 0 "[ . 1 . 2]" 1
471 1 19 SER HA 1 23 HIS QB 3.570 . 5.340 4.802 4.471 5.272 . 0 0 "[ . 1 . 2]" 1
472 1 19 SER QB 1 20 CYS H 2.620 . 3.440 2.629 2.396 3.424 . 0 0 "[ . 1 . 2]" 1
473 1 20 CYS H 1 20 CYS QB 2.450 . 3.100 2.212 2.162 2.321 . 0 0 "[ . 1 . 2]" 1
474 1 20 CYS QB 1 21 ASP H 2.705 . 3.610 2.421 2.281 2.694 . 0 0 "[ . 1 . 2]" 1
475 1 20 CYS QB 1 34 ARG H 3.570 . 5.340 5.183 4.523 5.367 0.027 16 0 "[ . 1 . 2]" 1
476 1 20 CYS QB 1 34 ARG HA 3.280 . 4.760 4.527 3.843 4.798 0.038 2 0 "[ . 1 . 2]" 1
477 1 22 ASP HA 1 26 ASN QD 2.640 . 3.480 2.886 2.031 3.525 0.045 4 0 "[ . 1 . 2]" 1
478 1 22 ASP HB3 1 26 ASN QD 2.970 . 4.140 4.146 4.063 4.209 0.069 16 0 "[ . 1 . 2]" 1
479 1 23 HIS QB 1 23 HIS HD2 2.640 . 3.480 2.767 2.670 2.852 . 0 0 "[ . 1 . 2]" 1
480 1 23 HIS QB 1 24 CYS H 2.550 . 3.300 2.399 2.261 2.563 . 0 0 "[ . 1 . 2]" 1
481 1 23 HIS HD2 1 28 GLU QB 3.365 . 4.930 4.149 3.696 4.445 . 0 0 "[ . 1 . 2]" 1
482 1 23 HIS HD2 1 28 GLU QG 3.145 . 4.490 2.630 2.120 3.066 . 0 0 "[ . 1 . 2]" 1
483 1 24 CYS H 1 24 CYS QB 2.475 . 3.150 2.436 2.364 2.583 . 0 0 "[ . 1 . 2]" 1
484 1 24 CYS H 1 25 LYS QB 3.390 . 4.980 4.787 4.562 5.025 0.045 2 0 "[ . 1 . 2]" 1
485 1 24 CYS HA 1 28 GLU QB 2.695 . 3.590 2.092 1.942 2.407 . 0 0 "[ . 1 . 2]" 1
486 1 24 CYS HA 1 28 GLU QG 2.735 . 3.670 2.569 2.150 3.231 . 0 0 "[ . 1 . 2]" 1
487 1 24 CYS QB 1 25 LYS H 2.650 . 3.500 2.900 2.641 3.206 . 0 0 "[ . 1 . 2]" 1
488 1 24 CYS QB 1 30 LEU MD1 3.180 . 4.560 2.624 2.063 3.446 . 0 0 "[ . 1 . 2]" 1
489 1 24 CYS QB 1 32 SER H 3.210 . 4.620 3.994 3.729 4.277 . 0 0 "[ . 1 . 2]" 1
490 1 24 CYS QB 1 33 GLY H 3.105 . 4.410 3.574 3.204 3.851 . 0 0 "[ . 1 . 2]" 1
491 1 24 CYS QB 1 43 CYS HA 3.030 . 4.260 3.663 3.015 4.166 . 0 0 "[ . 1 . 2]" 1
492 1 24 CYS QB 1 43 CYS HB3 2.760 . 3.720 2.167 2.016 2.312 . 0 0 "[ . 1 . 2]" 1
493 1 25 LYS H 1 25 LYS QB 2.485 . 3.170 2.388 2.055 2.741 . 0 0 "[ . 1 . 2]" 1
494 1 25 LYS H 1 25 LYS QG 2.600 . 3.400 2.497 2.077 3.515 0.115 7 0 "[ . 1 . 2]" 1
495 1 25 LYS HA 1 25 LYS QG 2.695 . 3.590 2.521 2.304 3.364 . 0 0 "[ . 1 . 2]" 1
496 1 25 LYS QB 1 26 ASN H 2.575 . 3.350 2.575 2.165 3.486 0.136 2 0 "[ . 1 . 2]" 1
497 1 25 LYS QB 1 26 ASN HA 3.520 . 5.240 3.846 3.573 4.756 . 0 0 "[ . 1 . 2]" 1
498 1 25 LYS QB 1 32 SER HA 3.220 . 4.640 4.172 2.429 4.715 0.075 4 0 "[ . 1 . 2]" 1
499 1 25 LYS QE 1 25 LYS QG 2.480 . 3.160 2.321 2.059 2.856 . 0 0 "[ . 1 . 2]" 1
500 1 25 LYS QE 1 32 SER HA 2.930 . 4.060 3.203 2.129 4.122 0.062 18 0 "[ . 1 . 2]" 1
501 1 26 ASN H 1 26 ASN QB 2.455 . 3.110 2.422 2.257 2.572 . 0 0 "[ . 1 . 2]" 1
502 1 26 ASN H 1 26 ASN QD 3.125 . 4.450 2.902 2.393 3.631 . 0 0 "[ . 1 . 2]" 1
503 1 26 ASN QB 1 26 ASN QD 2.390 . 2.980 2.138 2.093 2.178 . 0 0 "[ . 1 . 2]" 1
504 1 26 ASN QB 1 27 LYS H 2.775 . 3.750 2.512 2.276 2.866 . 0 0 "[ . 1 . 2]" 1
505 1 27 LYS H 1 27 LYS QB 2.530 . 3.260 2.312 2.194 2.515 . 0 0 "[ . 1 . 2]" 1
506 1 27 LYS H 1 27 LYS QG 3.220 . 4.640 3.559 2.211 4.089 . 0 0 "[ . 1 . 2]" 1
507 1 27 LYS H 1 27 LYS QD 3.090 . 4.380 4.014 2.459 4.389 0.009 5 0 "[ . 1 . 2]" 1
508 1 27 LYS H 1 28 GLU QG 3.570 . 5.340 4.377 4.062 4.657 . 0 0 "[ . 1 . 2]" 1
509 1 27 LYS HA 1 27 LYS QD 2.560 . 3.320 2.142 1.949 2.679 . 0 0 "[ . 1 . 2]" 1
510 1 27 LYS QB 1 28 GLU H 2.595 . 3.390 2.473 2.280 2.593 . 0 0 "[ . 1 . 2]" 1
511 1 28 GLU H 1 28 GLU QB 2.595 . 3.390 2.449 2.395 2.565 . 0 0 "[ . 1 . 2]" 1
512 1 28 GLU H 1 28 GLU QG 2.930 . 4.060 2.477 2.278 2.813 . 0 0 "[ . 1 . 2]" 1
513 1 28 GLU HA 1 28 GLU QG 2.520 . 3.240 2.866 2.273 2.985 . 0 0 "[ . 1 . 2]" 1
514 1 28 GLU QB 1 29 HIS H 2.940 . 4.080 3.157 2.735 3.360 . 0 0 "[ . 1 . 2]" 1
515 1 28 GLU QB 1 30 LEU H 2.880 . 3.960 3.061 2.791 3.567 . 0 0 "[ . 1 . 2]" 1
516 1 28 GLU QB 1 30 LEU QB 3.345 . 4.890 3.283 3.027 3.630 . 0 0 "[ . 1 . 2]" 1
517 1 28 GLU QB 1 30 LEU HG 2.810 . 3.820 2.055 1.839 2.354 . 0 0 "[ . 1 . 2]" 1
518 1 28 GLU QB 1 30 LEU MD1 2.710 . 3.620 2.487 2.263 2.726 . 0 0 "[ . 1 . 2]" 1
519 1 28 GLU QG 1 29 HIS H 3.570 . 5.340 4.318 4.088 4.587 . 0 0 "[ . 1 . 2]" 1
520 1 29 HIS QB 1 29 HIS HE1 3.250 . 4.700 4.418 4.373 4.487 . 0 0 "[ . 1 . 2]" 1
521 1 30 LEU H 1 30 LEU QB 2.535 . 3.270 2.488 2.436 2.544 . 0 0 "[ . 1 . 2]" 1
522 1 30 LEU QB 1 30 LEU MD1 2.460 . 3.120 2.105 2.087 2.126 . 0 0 "[ . 1 . 2]" 1
523 1 30 LEU QB 1 30 LEU MD2 2.390 . 2.980 2.377 2.301 2.430 . 0 0 "[ . 1 . 2]" 1
524 1 30 LEU QB 1 31 ARG H 2.315 . 2.830 2.029 1.841 2.162 . 0 0 "[ . 1 . 2]" 1
525 1 30 LEU QB 1 43 CYS HB3 2.910 . 4.020 3.015 2.640 3.230 . 0 0 "[ . 1 . 2]" 1
526 1 30 LEU QB 1 44 THR H 3.365 . 4.930 4.083 3.724 4.490 . 0 0 "[ . 1 . 2]" 1
527 1 30 LEU MD2 1 45 LYS QB 2.680 . 3.560 1.910 1.784 2.042 0.016 19 0 "[ . 1 . 2]" 1
528 1 31 ARG H 1 31 ARG QB 2.405 . 3.010 2.257 2.189 2.320 . 0 0 "[ . 1 . 2]" 1
529 1 31 ARG H 1 31 ARG QD 3.270 . 4.740 4.397 4.257 4.505 . 0 0 "[ . 1 . 2]" 1
530 1 31 ARG HA 1 31 ARG QG 2.570 . 3.340 2.514 2.412 2.632 . 0 0 "[ . 1 . 2]" 1
531 1 31 ARG QB 1 31 ARG QD 2.565 . 3.330 2.122 2.058 2.177 . 0 0 "[ . 1 . 2]" 1
532 1 31 ARG QB 1 31 ARG HE 3.005 . 4.210 3.899 3.798 3.997 . 0 0 "[ . 1 . 2]" 1
533 1 31 ARG QB 1 32 SER H 2.620 . 3.440 2.464 2.232 2.724 . 0 0 "[ . 1 . 2]" 1
534 1 31 ARG QB 1 44 THR H 3.325 . 4.850 4.377 4.005 4.699 . 0 0 "[ . 1 . 2]" 1
535 1 31 ARG HE 1 31 ARG QG 2.710 . 3.620 2.258 2.113 2.554 . 0 0 "[ . 1 . 2]" 1
536 1 31 ARG QG 1 32 SER H 3.040 . 4.280 3.356 3.050 3.801 . 0 0 "[ . 1 . 2]" 1
537 1 31 ARG QD 1 32 SER H 3.355 . 4.910 4.281 3.933 4.672 . 0 0 "[ . 1 . 2]" 1
538 1 31 ARG QD 1 44 THR MG 2.550 . 3.300 2.371 1.975 2.727 . 0 0 "[ . 1 . 2]" 1
539 1 33 GLY H 1 34 ARG QG 3.390 . 4.980 4.253 3.524 5.033 0.053 6 0 "[ . 1 . 2]" 1
540 1 33 GLY QA 1 34 ARG H 2.395 . 2.990 2.159 2.099 2.266 . 0 0 "[ . 1 . 2]" 1
541 1 33 GLY QA 1 43 CYS HA 2.520 . 3.240 2.028 1.832 2.180 . 0 0 "[ . 1 . 2]" 1
542 1 33 GLY QA 1 44 THR H 2.990 . 4.180 2.933 2.368 3.428 . 0 0 "[ . 1 . 2]" 1
543 1 34 ARG H 1 34 ARG QG 2.780 . 3.760 2.747 2.173 3.339 . 0 0 "[ . 1 . 2]" 1
544 1 34 ARG HA 1 34 ARG QG 2.765 . 3.730 2.760 2.335 3.353 . 0 0 "[ . 1 . 2]" 1
545 1 34 ARG QG 1 35 CYS H 3.140 . 4.480 4.017 3.198 4.460 . 0 0 "[ . 1 . 2]" 1
546 1 35 CYS H 1 35 CYS QB 2.565 . 3.330 2.505 2.452 2.570 . 0 0 "[ . 1 . 2]" 1
547 1 35 CYS QB 1 36 ARG H 2.740 . 3.680 3.237 2.855 3.532 . 0 0 "[ . 1 . 2]" 1
548 1 36 ARG H 1 36 ARG QG 2.890 . 3.980 2.714 2.269 3.128 . 0 0 "[ . 1 . 2]" 1
549 1 36 ARG HA 1 36 ARG QG 2.680 . 3.560 2.836 2.345 3.029 . 0 0 "[ . 1 . 2]" 1
550 1 36 ARG QG 1 42 TRP HE3 2.585 . 3.370 2.561 2.059 3.004 . 0 0 "[ . 1 . 2]" 1
551 1 37 ASP H 1 37 ASP QB 2.475 . 3.150 2.387 2.208 2.580 . 0 0 "[ . 1 . 2]" 1
552 1 38 ASP H 1 38 ASP QB 2.630 . 3.460 2.412 2.185 2.714 . 0 0 "[ . 1 . 2]" 1
553 1 39 PHE H 1 39 PHE QB 2.725 . 3.650 3.359 3.004 3.437 . 0 0 "[ . 1 . 2]" 1
554 1 40 ARG H 1 40 ARG QB 2.645 . 3.490 2.342 2.194 2.466 . 0 0 "[ . 1 . 2]" 1
555 1 40 ARG H 1 40 ARG QG 3.265 . 4.730 4.006 2.926 4.185 . 0 0 "[ . 1 . 2]" 1
556 1 40 ARG HA 1 40 ARG QG 2.685 . 3.570 2.749 2.190 2.991 . 0 0 "[ . 1 . 2]" 1
557 1 40 ARG QB 1 40 ARG HE 2.870 . 3.940 3.329 1.888 4.032 0.092 3 0 "[ . 1 . 2]" 1
558 1 40 ARG QB 1 41 CYS H 3.070 . 4.340 3.265 2.592 3.558 . 0 0 "[ . 1 . 2]" 1
559 1 40 ARG QG 1 41 CYS H 2.575 . 3.350 2.376 1.937 3.376 0.026 5 0 "[ . 1 . 2]" 1
560 1 45 LYS H 1 45 LYS QG 2.685 . 3.570 2.202 1.988 2.423 . 0 0 "[ . 1 . 2]" 1
561 1 45 LYS HA 1 45 LYS QG 2.765 . 3.730 3.368 3.342 3.403 . 0 0 "[ . 1 . 2]" 1
562 1 45 LYS QB 1 46 ASN H 2.520 . 3.240 2.471 2.148 2.787 . 0 0 "[ . 1 . 2]" 1
563 1 45 LYS QG 1 46 ASN H 2.965 . 4.130 3.631 3.170 4.023 . 0 0 "[ . 1 . 2]" 1
564 1 46 ASN H 1 46 ASN QB 2.460 . 3.120 2.439 2.291 2.538 . 0 0 "[ . 1 . 2]" 1
565 1 46 ASN H 1 46 ASN QD 3.135 . 4.470 3.336 2.371 4.410 . 0 0 "[ . 1 . 2]" 1
566 1 46 ASN QB 1 46 ASN QD 2.465 . 3.130 2.139 2.087 2.200 . 0 0 "[ . 1 . 2]" 1
567 1 46 ASN QB 1 47 CYS H 2.710 . 3.620 3.064 2.648 3.301 . 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 26
_Distance_constraint_stats_list.Viol_count 123
_Distance_constraint_stats_list.Viol_total 469.165
_Distance_constraint_stats_list.Viol_max 0.851
_Distance_constraint_stats_list.Viol_rms 0.1245
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0451
_Distance_constraint_stats_list.Viol_average_violations_only 0.1907
_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 CYS 0.172 0.084 14 0 "[ . 1 . 2]"
1 5 ASN 2.826 0.687 9 1 "[ . +1 . 2]"
1 7 ALA 0.040 0.039 20 0 "[ . 1 . 2]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 0.435 0.140 16 0 "[ . 1 . 2]"
1 19 SER 4.228 0.616 10 1 "[ . + . 2]"
1 20 CYS 1.153 0.211 16 0 "[ . 1 . 2]"
1 21 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 0.435 0.140 16 0 "[ . 1 . 2]"
1 23 HIS 4.228 0.616 10 1 "[ . + . 2]"
1 24 CYS 1.153 0.211 16 0 "[ . 1 . 2]"
1 32 SER 1.169 0.315 18 0 "[ . 1 . 2]"
1 34 ARG 2.595 0.851 15 1 "[ . 1 + 2]"
1 36 ARG 10.840 0.829 19 5 "[ .* - 1 * * +2]"
1 40 ARG 10.840 0.829 19 5 "[ .* - 1 * * +2]"
1 41 CYS 0.040 0.039 20 0 "[ . 1 . 2]"
1 42 TRP 2.595 0.851 15 1 "[ . 1 + 2]"
1 43 CYS 2.826 0.687 9 1 "[ . +1 . 2]"
1 44 THR 1.169 0.315 18 0 "[ . 1 . 2]"
1 45 LYS 0.172 0.084 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 3 CYS H 1 45 LYS O 0.000 . 2.000 1.881 1.756 2.084 0.084 14 0 "[ . 1 . 2]" 2
2 1 3 CYS N 1 45 LYS O 0.000 . 3.000 2.820 2.639 2.986 . 0 0 "[ . 1 . 2]" 2
3 1 5 ASN H 1 43 CYS O 0.000 . 2.000 2.026 1.786 2.687 0.687 9 1 "[ . +1 . 2]" 2
4 1 5 ASN N 1 43 CYS O 0.000 . 3.000 2.982 2.747 3.589 0.589 9 1 "[ . +1 . 2]" 2
5 1 7 ALA H 1 41 CYS O 0.000 . 2.000 1.907 1.755 2.039 0.039 20 0 "[ . 1 . 2]" 2
6 1 7 ALA N 1 41 CYS O 0.000 . 3.000 2.867 2.717 2.979 . 0 0 "[ . 1 . 2]" 2
7 1 17 THR O 1 21 ASP H 0.000 . 2.000 1.813 1.713 1.899 . 0 0 "[ . 1 . 2]" 2
8 1 17 THR O 1 21 ASP N 0.000 . 3.000 2.772 2.658 2.845 . 0 0 "[ . 1 . 2]" 2
9 1 18 GLY O 1 22 ASP H 0.000 . 2.000 1.959 1.824 2.140 0.140 16 0 "[ . 1 . 2]" 2
10 1 18 GLY O 1 22 ASP N 0.000 . 3.000 2.869 2.756 3.055 0.055 16 0 "[ . 1 . 2]" 2
11 1 19 SER O 1 23 HIS H 0.000 . 2.000 2.109 1.884 2.616 0.616 10 1 "[ . + . 2]" 2
12 1 19 SER O 1 23 HIS N 0.000 . 3.000 3.006 2.799 3.450 0.450 10 0 "[ . 1 . 2]" 2
13 1 20 CYS O 1 24 CYS H 0.000 . 2.000 1.978 1.827 2.211 0.211 16 0 "[ . 1 . 2]" 2
14 1 20 CYS O 1 24 CYS N 0.000 . 3.000 2.952 2.802 3.192 0.192 16 0 "[ . 1 . 2]" 2
15 1 34 ARG O 1 42 TRP H 0.000 . 2.000 1.957 1.762 2.851 0.851 15 1 "[ . 1 + 2]" 2
16 1 34 ARG O 1 42 TRP N 0.000 . 3.000 2.884 2.693 3.663 0.663 15 1 "[ . 1 + 2]" 2
17 1 5 ASN O 1 43 CYS H 0.000 . 2.000 1.842 1.708 2.005 0.005 9 0 "[ . 1 . 2]" 2
18 1 5 ASN O 1 43 CYS N 0.000 . 3.000 2.738 2.644 2.948 . 0 0 "[ . 1 . 2]" 2
19 1 32 SER O 1 44 THR H 0.000 . 2.000 1.972 1.708 2.315 0.315 18 0 "[ . 1 . 2]" 2
20 1 32 SER O 1 44 THR N 0.000 . 3.000 2.819 2.672 3.063 0.063 18 0 "[ . 1 . 2]" 2
21 1 3 CYS O 1 45 LYS H 0.000 . 2.000 1.825 1.692 2.034 0.034 14 0 "[ . 1 . 2]" 2
22 1 3 CYS O 1 45 LYS N 0.000 . 3.000 2.794 2.656 3.001 0.001 14 0 "[ . 1 . 2]" 2
23 1 36 ARG H 1 40 ARG O 0.000 . 2.000 2.275 1.898 2.829 0.829 19 5 "[ .* - 1 * * +2]" 2
24 1 36 ARG N 1 40 ARG O 0.000 . 3.000 3.231 2.852 3.770 0.770 19 2 "[ . 1 - . +2]" 2
25 1 34 ARG H 1 42 TRP O 0.000 . 2.000 1.966 1.773 2.297 0.297 19 0 "[ . 1 . 2]" 2
26 1 34 ARG N 1 42 TRP O 0.000 . 3.000 2.881 2.751 3.098 0.098 19 0 "[ . 1 . 2]" 2
stop_
save_
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