NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
651739 |
7jnn   |
30784 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7jnn
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 419
_Distance_constraint_stats_list.Viol_count 422
_Distance_constraint_stats_list.Viol_total 295.954
_Distance_constraint_stats_list.Viol_max 0.182
_Distance_constraint_stats_list.Viol_rms 0.0099
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0018
_Distance_constraint_stats_list.Viol_average_violations_only 0.0351
_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 ALA 0.199 0.080 7 0 "[ . 1 . 2]"
1 2 LYS 0.199 0.080 7 0 "[ . 1 . 2]"
1 3 HIS 0.417 0.097 6 0 "[ . 1 . 2]"
1 4 CYS 1.928 0.103 20 0 "[ . 1 . 2]"
1 5 GLY 0.341 0.101 16 0 "[ . 1 . 2]"
1 6 LYS 1.065 0.078 5 0 "[ . 1 . 2]"
1 7 HIS 1.550 0.111 19 0 "[ . 1 . 2]"
1 8 SER 0.082 0.031 16 0 "[ . 1 . 2]"
1 9 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 TRP 0.177 0.050 16 0 "[ . 1 . 2]"
1 12 ASN 0.102 0.102 9 0 "[ . 1 . 2]"
1 13 GLY 0.102 0.102 9 0 "[ . 1 . 2]"
1 14 LYS 2.058 0.111 16 0 "[ . 1 . 2]"
1 15 CYS 1.858 0.106 17 0 "[ . 1 . 2]"
1 16 PHE 0.548 0.064 20 0 "[ . 1 . 2]"
1 17 HIS 0.018 0.013 17 0 "[ . 1 . 2]"
1 18 LYS 0.114 0.046 11 0 "[ . 1 . 2]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 ASN 0.212 0.041 15 0 "[ . 1 . 2]"
1 22 HIS 0.250 0.081 11 0 "[ . 1 . 2]"
1 23 TRP 0.099 0.017 7 0 "[ . 1 . 2]"
1 24 CYS 0.848 0.080 17 0 "[ . 1 . 2]"
1 25 MET 0.182 0.182 18 0 "[ . 1 . 2]"
1 26 GLU 0.252 0.182 18 0 "[ . 1 . 2]"
1 27 LYS 0.363 0.079 9 0 "[ . 1 . 2]"
1 28 GLU 0.397 0.085 12 0 "[ . 1 . 2]"
1 29 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ALA 0.592 0.085 12 0 "[ . 1 . 2]"
1 31 LYS 2.287 0.139 15 0 "[ . 1 . 2]"
1 32 TYR 1.081 0.120 3 0 "[ . 1 . 2]"
1 33 GLY 0.899 0.080 17 0 "[ . 1 . 2]"
1 34 SER 0.104 0.068 14 0 "[ . 1 . 2]"
1 35 CYS 0.743 0.065 1 0 "[ . 1 . 2]"
1 36 SER 0.616 0.092 10 0 "[ . 1 . 2]"
1 37 HIS 0.003 0.003 3 0 "[ . 1 . 2]"
1 38 GLY 0.487 0.065 1 0 "[ . 1 . 2]"
1 39 ASP 1.570 0.092 10 0 "[ . 1 . 2]"
1 40 CYS 0.023 0.023 14 0 "[ . 1 . 2]"
1 41 TYR 0.806 0.077 12 0 "[ . 1 . 2]"
1 42 CYS 0.431 0.057 5 0 "[ . 1 . 2]"
1 43 TYR 0.855 0.057 9 0 "[ . 1 . 2]"
1 44 TYR 1.515 0.139 15 0 "[ . 1 . 2]"
1 45 HIS 0.910 0.080 13 0 "[ . 1 . 2]"
1 46 CYS 1.281 0.103 20 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 30 ALA H 1 30 ALA MB 2.485 . 3.170 2.315 2.236 2.473 . 0 0 "[ . 1 . 2]" 1
2 1 1 ALA MB 1 2 LYS H 2.835 . 3.870 2.755 2.218 3.520 . 0 0 "[ . 1 . 2]" 1
3 1 1 ALA HA 1 2 LYS H 2.460 . 3.120 2.271 2.116 2.610 . 0 0 "[ . 1 . 2]" 1
4 1 3 HIS HA 1 4 CYS H 2.610 . 3.420 2.115 2.000 2.287 . 0 0 "[ . 1 . 2]" 1
5 1 3 HIS H 1 4 CYS H 3.330 . 4.860 4.301 3.869 4.494 . 0 0 "[ . 1 . 2]" 1
6 1 4 CYS HA 1 5 GLY H 2.435 . 3.070 2.139 2.055 2.215 . 0 0 "[ . 1 . 2]" 1
7 1 4 CYS HB2 1 5 GLY H 3.195 . 4.590 4.392 4.145 4.553 . 0 0 "[ . 1 . 2]" 1
8 1 4 CYS HB3 1 5 GLY H 3.195 . 4.590 3.871 3.041 4.392 . 0 0 "[ . 1 . 2]" 1
9 1 32 TYR HB3 1 33 GLY H 3.085 . 4.370 3.794 3.534 4.056 . 0 0 "[ . 1 . 2]" 1
10 1 32 TYR HB2 1 33 GLY H 2.645 . 3.490 2.606 2.120 3.158 . 0 0 "[ . 1 . 2]" 1
11 1 32 TYR QD 1 33 GLY H 3.105 . 4.410 3.684 2.887 4.393 . 0 0 "[ . 1 . 2]" 1
12 1 30 ALA MB 1 31 LYS H 2.590 . 3.380 2.394 2.137 2.758 . 0 0 "[ . 1 . 2]" 1
13 1 30 ALA HA 1 31 LYS H 2.550 . 3.300 2.360 2.185 2.524 . 0 0 "[ . 1 . 2]" 1
14 1 30 ALA HA 1 44 TYR QD 2.600 . 3.400 2.340 1.983 2.897 . 0 0 "[ . 1 . 2]" 1
15 1 31 LYS H 1 44 TYR HA 2.795 . 3.790 2.669 2.381 3.006 . 0 0 "[ . 1 . 2]" 1
16 1 31 LYS H 1 32 TYR H 2.580 . 3.360 2.391 2.222 2.592 . 0 0 "[ . 1 . 2]" 1
17 1 30 ALA H 1 31 LYS H 3.385 . 4.970 4.494 4.365 4.592 . 0 0 "[ . 1 . 2]" 1
18 1 27 LYS H 1 27 LYS HB2 2.965 . 4.130 2.542 2.245 3.008 . 0 0 "[ . 1 . 2]" 1
19 1 27 LYS H 1 27 LYS HB3 2.965 . 4.130 2.658 2.311 3.620 . 0 0 "[ . 1 . 2]" 1
20 1 27 LYS H 1 27 LYS HG2 3.270 . 4.740 4.239 2.199 4.719 . 0 0 "[ . 1 . 2]" 1
21 1 25 MET H 1 27 LYS H 3.290 . 4.780 4.208 3.665 4.580 . 0 0 "[ . 1 . 2]" 1
22 1 27 LYS H 1 29 ASP H 3.460 . 5.120 3.775 3.328 4.055 . 0 0 "[ . 1 . 2]" 1
23 1 1 ALA MB 1 2 LYS HA 3.025 . 4.250 4.164 3.855 4.330 0.080 7 0 "[ . 1 . 2]" 1
24 1 2 LYS HA 1 3 HIS H 2.300 . 2.800 2.150 2.067 2.317 . 0 0 "[ . 1 . 2]" 1
25 1 3 HIS HA 1 3 HIS HD2 3.235 . 4.670 3.558 2.378 4.671 0.001 9 0 "[ . 1 . 2]" 1
26 1 3 HIS HD2 1 32 TYR QE 3.650 . 5.500 4.232 2.345 5.537 0.037 13 0 "[ . 1 . 2]" 1
27 1 5 GLY H 1 43 TYR QE 3.265 . 4.730 3.796 3.405 4.297 . 0 0 "[ . 1 . 2]" 1
28 1 5 GLY H 1 43 TYR QD 3.290 . 4.780 3.462 2.953 3.894 . 0 0 "[ . 1 . 2]" 1
29 1 24 CYS H 1 30 ALA MB 3.330 . 4.860 4.575 4.375 4.879 0.019 20 0 "[ . 1 . 2]" 1
30 1 6 LYS H 1 6 LYS HG2 3.630 . 5.460 4.206 2.292 4.581 . 0 0 "[ . 1 . 2]" 1
31 1 6 LYS H 1 6 LYS HG3 3.630 . 5.460 4.112 2.632 4.670 . 0 0 "[ . 1 . 2]" 1
32 1 24 CYS H 1 24 CYS HB2 2.750 . 3.700 2.378 2.236 2.488 . 0 0 "[ . 1 . 2]" 1
33 1 24 CYS H 1 24 CYS HB3 2.750 . 3.700 3.397 2.674 3.597 . 0 0 "[ . 1 . 2]" 1
34 1 23 TRP HB2 1 24 CYS H 2.800 . 3.800 3.681 3.461 3.808 0.008 13 0 "[ . 1 . 2]" 1
35 1 23 TRP HB3 1 24 CYS H 2.800 . 3.800 2.267 2.131 2.534 . 0 0 "[ . 1 . 2]" 1
36 1 24 CYS H 1 25 MET H 2.785 . 3.770 2.716 2.517 2.917 . 0 0 "[ . 1 . 2]" 1
37 1 23 TRP H 1 24 CYS H 2.720 . 3.640 2.801 2.629 2.946 . 0 0 "[ . 1 . 2]" 1
38 1 25 MET H 1 26 GLU H 2.720 . 3.640 2.674 2.164 2.836 . 0 0 "[ . 1 . 2]" 1
39 1 38 GLY H 1 39 ASP H 2.705 . 3.610 2.318 2.118 2.444 . 0 0 "[ . 1 . 2]" 1
40 1 37 HIS H 1 38 GLY H 2.770 . 3.740 2.653 2.541 2.839 . 0 0 "[ . 1 . 2]" 1
41 1 36 SER HA 1 37 HIS H 2.370 . 2.940 2.141 2.079 2.208 . 0 0 "[ . 1 . 2]" 1
42 1 37 HIS HB2 1 38 GLY H 3.250 . 4.700 4.000 3.751 4.485 . 0 0 "[ . 1 . 2]" 1
43 1 37 HIS HB3 1 38 GLY H 3.250 . 4.700 4.394 3.784 4.507 . 0 0 "[ . 1 . 2]" 1
44 1 36 SER HA 1 38 GLY H 3.175 . 4.550 3.682 3.360 4.193 . 0 0 "[ . 1 . 2]" 1
45 1 37 HIS HA 1 38 GLY H 2.505 . 3.210 3.039 2.837 3.197 . 0 0 "[ . 1 . 2]" 1
46 1 37 HIS H 1 37 HIS HA 2.365 . 2.930 2.253 2.228 2.276 . 0 0 "[ . 1 . 2]" 1
47 1 39 ASP H 1 39 ASP HB2 2.550 . 3.300 2.529 2.349 2.667 . 0 0 "[ . 1 . 2]" 1
48 1 39 ASP H 1 39 ASP HB3 2.940 . 4.080 3.704 3.563 3.798 . 0 0 "[ . 1 . 2]" 1
49 1 35 CYS HA 1 39 ASP H 3.345 . 4.890 4.228 3.926 4.554 . 0 0 "[ . 1 . 2]" 1
50 1 39 ASP H 1 41 TYR QD 3.140 . 4.480 4.173 3.942 4.510 0.030 11 0 "[ . 1 . 2]" 1
51 1 36 SER H 1 39 ASP H 2.765 . 3.730 2.915 2.637 3.147 . 0 0 "[ . 1 . 2]" 1
52 1 12 ASN HA 1 13 GLY H 2.475 . 3.150 2.298 2.037 3.252 0.102 9 0 "[ . 1 . 2]" 1
53 1 13 GLY H 1 14 LYS H 3.180 . 4.560 3.443 2.218 4.534 . 0 0 "[ . 1 . 2]" 1
54 1 14 LYS H 1 14 LYS HB2 2.705 . 3.610 2.857 2.282 3.338 . 0 0 "[ . 1 . 2]" 1
55 1 14 LYS H 1 14 LYS HB3 2.705 . 3.610 2.669 2.363 3.653 0.043 17 0 "[ . 1 . 2]" 1
56 1 14 LYS H 1 14 LYS HG2 3.270 . 4.740 4.635 4.339 4.851 0.111 16 0 "[ . 1 . 2]" 1
57 1 14 LYS H 1 14 LYS HG3 3.270 . 4.740 4.504 4.299 4.764 0.024 2 0 "[ . 1 . 2]" 1
58 1 14 LYS HA 1 15 CYS H 2.275 . 2.750 2.208 1.967 2.468 . 0 0 "[ . 1 . 2]" 1
59 1 14 LYS HE2 1 15 CYS H 3.650 . 5.500 4.634 3.461 5.544 0.044 9 0 "[ . 1 . 2]" 1
60 1 14 LYS HE3 1 15 CYS H 3.650 . 5.500 4.727 3.729 5.606 0.106 17 0 "[ . 1 . 2]" 1
61 1 15 CYS H 1 15 CYS HB2 2.580 . 3.360 2.709 2.566 3.288 . 0 0 "[ . 1 . 2]" 1
62 1 15 CYS H 1 15 CYS HB3 2.580 . 3.360 2.511 2.371 2.829 . 0 0 "[ . 1 . 2]" 1
63 1 14 LYS HB2 1 15 CYS H 3.060 . 4.320 4.100 3.429 4.270 . 0 0 "[ . 1 . 2]" 1
64 1 14 LYS HB3 1 15 CYS H 3.060 . 4.320 3.833 1.990 4.135 . 0 0 "[ . 1 . 2]" 1
65 1 14 LYS HG2 1 15 CYS H 3.095 . 4.390 3.785 2.222 4.479 0.089 4 0 "[ . 1 . 2]" 1
66 1 14 LYS HG3 1 15 CYS H 3.095 . 4.390 2.801 2.360 3.352 . 0 0 "[ . 1 . 2]" 1
67 1 23 TRP H 1 23 TRP HB2 2.615 . 3.430 2.541 2.357 2.711 . 0 0 "[ . 1 . 2]" 1
68 1 31 LYS H 1 31 LYS HB2 2.820 . 3.840 2.459 2.330 2.588 . 0 0 "[ . 1 . 2]" 1
69 1 31 LYS H 1 31 LYS HB3 2.820 . 3.840 3.619 3.567 3.703 . 0 0 "[ . 1 . 2]" 1
70 1 31 LYS HB2 1 32 TYR H 2.765 . 3.730 2.519 2.301 2.891 . 0 0 "[ . 1 . 2]" 1
71 1 31 LYS HB3 1 32 TYR H 2.765 . 3.730 3.541 3.220 3.748 0.018 10 0 "[ . 1 . 2]" 1
72 1 32 TYR HA 1 32 TYR QD 3.275 . 4.750 3.777 3.722 3.805 . 0 0 "[ . 1 . 2]" 1
73 1 32 TYR H 1 32 TYR QD 2.960 . 4.120 3.249 2.914 3.569 . 0 0 "[ . 1 . 2]" 1
74 1 21 ASN HA 1 33 GLY H 2.590 . 3.380 2.125 1.785 2.469 0.015 4 0 "[ . 1 . 2]" 1
75 1 21 ASN HB2 1 33 GLY H 2.990 . 4.180 2.968 2.569 3.305 . 0 0 "[ . 1 . 2]" 1
76 1 24 CYS HB2 1 33 GLY H 3.650 . 5.500 4.603 3.737 5.576 0.076 13 0 "[ . 1 . 2]" 1
77 1 21 ASN HA 1 33 GLY HA2 3.065 . 4.330 3.757 3.503 4.070 . 0 0 "[ . 1 . 2]" 1
78 1 24 CYS HB2 1 33 GLY HA2 3.525 . 5.250 4.205 3.497 5.034 . 0 0 "[ . 1 . 2]" 1
79 1 24 CYS HB3 1 33 GLY HA2 3.525 . 5.250 4.579 3.927 5.210 . 0 0 "[ . 1 . 2]" 1
80 1 33 GLY HA2 1 42 CYS HA 3.180 . 4.560 2.194 1.914 2.591 . 0 0 "[ . 1 . 2]" 1
81 1 33 GLY HA3 1 42 CYS HA 2.985 . 4.170 3.285 2.771 3.677 . 0 0 "[ . 1 . 2]" 1
82 1 34 SER H 1 41 TYR H 2.745 . 3.690 3.130 2.911 3.457 . 0 0 "[ . 1 . 2]" 1
83 1 36 SER H 1 38 GLY H 3.260 . 4.720 3.547 3.190 3.929 . 0 0 "[ . 1 . 2]" 1
84 1 34 SER H 1 42 CYS H 3.650 . 5.500 4.908 4.713 5.115 . 0 0 "[ . 1 . 2]" 1
85 1 36 SER H 1 40 CYS H 3.650 . 5.500 4.859 4.682 5.065 . 0 0 "[ . 1 . 2]" 1
86 1 36 SER H 1 41 TYR QD 2.710 . 3.620 2.862 2.433 3.303 . 0 0 "[ . 1 . 2]" 1
87 1 34 SER H 1 43 TYR QE 2.740 . 3.680 3.089 2.411 3.572 . 0 0 "[ . 1 . 2]" 1
88 1 34 SER H 1 43 TYR QD 2.955 . 4.110 3.149 2.741 3.894 . 0 0 "[ . 1 . 2]" 1
89 1 33 GLY HA2 1 34 SER H 2.585 . 3.370 2.210 2.086 2.347 . 0 0 "[ . 1 . 2]" 1
90 1 35 CYS HA 1 36 SER H 2.375 . 2.950 2.109 1.998 2.203 . 0 0 "[ . 1 . 2]" 1
91 1 34 SER H 1 42 CYS HA 3.150 . 4.500 3.521 3.183 3.892 . 0 0 "[ . 1 . 2]" 1
92 1 36 SER H 1 39 ASP HB2 2.885 . 3.970 3.950 3.691 4.062 0.092 10 0 "[ . 1 . 2]" 1
93 1 35 CYS HA 1 36 SER HB2 3.650 . 5.500 4.466 4.341 4.621 . 0 0 "[ . 1 . 2]" 1
94 1 35 CYS HA 1 36 SER HB3 3.650 . 5.500 4.852 4.458 5.565 0.065 13 0 "[ . 1 . 2]" 1
95 1 7 HIS H 1 7 HIS HB2 2.600 . 3.400 2.567 2.246 3.511 0.111 19 0 "[ . 1 . 2]" 1
96 1 7 HIS H 1 7 HIS HB3 2.600 . 3.400 2.726 2.417 3.510 0.110 2 0 "[ . 1 . 2]" 1
97 1 17 HIS HA 1 35 CYS H 3.440 . 5.080 3.704 2.450 4.640 . 0 0 "[ . 1 . 2]" 1
98 1 34 SER HA 1 35 CYS H 2.535 . 3.270 2.383 2.195 2.622 . 0 0 "[ . 1 . 2]" 1
99 1 35 CYS HA 1 41 TYR H 3.130 . 4.460 3.183 2.857 3.441 . 0 0 "[ . 1 . 2]" 1
100 1 41 TYR H 1 41 TYR QD 2.685 . 3.570 2.861 2.511 3.559 . 0 0 "[ . 1 . 2]" 1
101 1 7 HIS H 1 8 SER H 3.180 . 4.560 4.458 4.132 4.591 0.031 16 0 "[ . 1 . 2]" 1
102 1 34 SER H 1 41 TYR HB3 3.365 . 4.930 4.493 4.165 4.863 . 0 0 "[ . 1 . 2]" 1
103 1 34 SER H 1 41 TYR HB2 3.365 . 4.930 3.766 3.348 4.071 . 0 0 "[ . 1 . 2]" 1
104 1 36 SER H 1 36 SER HB2 2.835 . 3.870 2.958 2.519 3.325 . 0 0 "[ . 1 . 2]" 1
105 1 36 SER H 1 36 SER HB3 2.835 . 3.870 3.010 2.497 3.841 . 0 0 "[ . 1 . 2]" 1
106 1 33 GLY HA3 1 34 SER H 2.640 . 3.480 3.025 2.805 3.224 . 0 0 "[ . 1 . 2]" 1
107 1 42 CYS H 1 42 CYS HB2 2.695 . 3.590 2.503 2.381 2.645 . 0 0 "[ . 1 . 2]" 1
108 1 42 CYS H 1 42 CYS HB3 2.945 . 4.090 3.644 3.557 3.767 . 0 0 "[ . 1 . 2]" 1
109 1 41 TYR HA 1 42 CYS H 2.435 . 3.070 2.088 1.956 2.237 . 0 0 "[ . 1 . 2]" 1
110 1 41 TYR H 1 42 CYS H 3.210 . 4.620 4.273 4.068 4.482 . 0 0 "[ . 1 . 2]" 1
111 1 42 CYS HA 1 43 TYR H 2.485 . 3.170 2.145 2.069 2.286 . 0 0 "[ . 1 . 2]" 1
112 1 32 TYR QE 1 43 TYR QE 3.115 . 4.430 3.847 3.283 4.452 0.022 14 0 "[ . 1 . 2]" 1
113 1 32 TYR QE 1 43 TYR QD 3.005 . 4.210 3.304 3.015 3.637 . 0 0 "[ . 1 . 2]" 1
114 1 33 GLY HA2 1 43 TYR QE 3.155 . 4.510 4.294 3.763 4.554 0.044 20 0 "[ . 1 . 2]" 1
115 1 33 GLY HA2 1 43 TYR QD 2.630 . 3.460 2.903 2.306 3.248 . 0 0 "[ . 1 . 2]" 1
116 1 42 CYS HA 1 43 TYR QE 3.305 . 4.810 4.722 4.376 4.854 0.044 1 0 "[ . 1 . 2]" 1
117 1 42 CYS HA 1 43 TYR QD 2.835 . 3.870 3.280 2.963 3.477 . 0 0 "[ . 1 . 2]" 1
118 1 4 CYS HA 1 43 TYR QE 3.650 . 5.500 5.132 4.389 5.557 0.057 9 0 "[ . 1 . 2]" 1
119 1 4 CYS HA 1 43 TYR QD 3.315 . 4.830 4.157 3.660 4.599 . 0 0 "[ . 1 . 2]" 1
120 1 42 CYS HB2 1 44 TYR QE 2.675 . 3.550 2.858 2.301 3.604 0.054 5 0 "[ . 1 . 2]" 1
121 1 42 CYS HB3 1 44 TYR QE 2.810 . 3.820 3.530 2.974 3.877 0.057 5 0 "[ . 1 . 2]" 1
122 1 42 CYS HB2 1 43 TYR H 3.095 . 4.390 4.183 4.020 4.283 . 0 0 "[ . 1 . 2]" 1
123 1 42 CYS HB3 1 43 TYR H 2.865 . 3.930 3.344 3.097 3.644 . 0 0 "[ . 1 . 2]" 1
124 1 41 TYR H 1 41 TYR HB2 2.845 . 3.890 2.443 2.338 2.682 . 0 0 "[ . 1 . 2]" 1
125 1 41 TYR H 1 41 TYR HB3 2.845 . 3.890 3.628 3.577 3.710 . 0 0 "[ . 1 . 2]" 1
126 1 30 ALA MB 1 43 TYR H 2.785 . 3.770 3.027 2.500 3.557 . 0 0 "[ . 1 . 2]" 1
127 1 30 ALA MB 1 44 TYR QE 2.690 . 3.580 2.570 2.145 3.080 . 0 0 "[ . 1 . 2]" 1
128 1 32 TYR H 1 43 TYR HB2 3.060 . 4.320 3.182 2.844 3.507 . 0 0 "[ . 1 . 2]" 1
129 1 30 ALA MB 1 32 TYR H 2.675 . 3.550 2.816 2.597 3.147 . 0 0 "[ . 1 . 2]" 1
130 1 30 ALA MB 1 44 TYR QD 2.825 . 3.850 3.311 2.973 3.815 . 0 0 "[ . 1 . 2]" 1
131 1 43 TYR H 1 43 TYR HB2 2.740 . 3.680 2.453 2.376 2.533 . 0 0 "[ . 1 . 2]" 1
132 1 43 TYR H 1 43 TYR HB3 2.900 . 4.000 3.644 3.586 3.702 . 0 0 "[ . 1 . 2]" 1
133 1 33 GLY HA3 1 43 TYR H 3.225 . 4.650 4.337 3.989 4.585 . 0 0 "[ . 1 . 2]" 1
134 1 33 GLY HA2 1 43 TYR H 3.060 . 4.320 2.860 2.606 3.069 . 0 0 "[ . 1 . 2]" 1
135 1 23 TRP HD1 1 24 CYS HA 2.720 . 3.640 3.260 2.750 3.650 0.010 12 0 "[ . 1 . 2]" 1
136 1 23 TRP H 1 23 TRP HB3 2.615 . 3.430 2.554 2.444 2.676 . 0 0 "[ . 1 . 2]" 1
137 1 23 TRP H 1 23 TRP HD1 3.495 . 5.190 5.005 4.897 5.082 . 0 0 "[ . 1 . 2]" 1
138 1 22 HIS H 1 23 TRP H 2.760 . 3.720 2.610 2.421 2.871 . 0 0 "[ . 1 . 2]" 1
139 1 21 ASN HB3 1 22 HIS H 2.525 . 3.250 2.326 2.073 2.488 . 0 0 "[ . 1 . 2]" 1
140 1 19 LYS H 1 21 ASN H 3.195 . 4.590 3.992 3.641 4.269 . 0 0 "[ . 1 . 2]" 1
141 1 21 ASN H 1 22 HIS H 2.765 . 3.730 2.846 2.740 3.058 . 0 0 "[ . 1 . 2]" 1
142 1 19 LYS H 1 19 LYS HB2 2.775 . 3.750 2.516 2.291 2.755 . 0 0 "[ . 1 . 2]" 1
143 1 19 LYS H 1 19 LYS HB3 2.775 . 3.750 3.026 2.412 3.675 . 0 0 "[ . 1 . 2]" 1
144 1 18 LYS H 1 19 LYS H 2.925 . 4.050 2.611 2.407 2.750 . 0 0 "[ . 1 . 2]" 1
145 1 18 LYS H 1 18 LYS HB2 2.910 . 4.020 2.604 2.435 3.689 . 0 0 "[ . 1 . 2]" 1
146 1 18 LYS H 1 18 LYS HB3 2.910 . 4.020 2.688 2.343 3.647 . 0 0 "[ . 1 . 2]" 1
147 1 18 LYS H 1 18 LYS HG2 3.415 . 5.030 4.166 2.359 4.606 . 0 0 "[ . 1 . 2]" 1
148 1 17 HIS HB2 1 18 LYS H 2.990 . 4.180 3.315 2.021 3.922 . 0 0 "[ . 1 . 2]" 1
149 1 17 HIS HB3 1 18 LYS H 2.990 . 4.180 3.071 2.061 4.082 . 0 0 "[ . 1 . 2]" 1
150 1 21 ASN HA 1 24 CYS H 3.165 . 4.530 3.996 3.805 4.195 . 0 0 "[ . 1 . 2]" 1
151 1 44 TYR H 1 44 TYR HB3 2.945 . 4.090 3.712 3.632 3.788 . 0 0 "[ . 1 . 2]" 1
152 1 4 CYS HB2 1 44 TYR H 3.155 . 4.510 3.698 2.729 4.542 0.032 4 0 "[ . 1 . 2]" 1
153 1 4 CYS HB3 1 44 TYR H 3.155 . 4.510 3.891 2.611 4.576 0.066 3 0 "[ . 1 . 2]" 1
154 1 44 TYR H 1 44 TYR HB2 2.945 . 4.090 2.587 2.451 2.710 . 0 0 "[ . 1 . 2]" 1
155 1 44 TYR H 1 44 TYR QE 3.365 . 4.930 4.640 4.509 4.791 . 0 0 "[ . 1 . 2]" 1
156 1 43 TYR QD 1 44 TYR H 3.165 . 4.530 4.139 3.848 4.441 . 0 0 "[ . 1 . 2]" 1
157 1 44 TYR H 1 44 TYR QD 2.550 . 3.300 2.735 2.348 3.162 . 0 0 "[ . 1 . 2]" 1
158 1 19 LYS H 1 20 CYS H 2.760 . 3.720 2.691 2.518 3.022 . 0 0 "[ . 1 . 2]" 1
159 1 44 TYR H 1 45 HIS H 3.295 . 4.790 4.358 4.217 4.461 . 0 0 "[ . 1 . 2]" 1
160 1 4 CYS H 1 44 TYR H 3.070 . 4.340 3.094 2.786 3.698 . 0 0 "[ . 1 . 2]" 1
161 1 20 CYS H 1 21 ASN H 2.675 . 3.550 2.607 2.361 2.763 . 0 0 "[ . 1 . 2]" 1
162 1 20 CYS HB2 1 21 ASN H 3.000 . 4.200 3.451 2.593 4.083 . 0 0 "[ . 1 . 2]" 1
163 1 20 CYS HB3 1 21 ASN H 3.000 . 4.200 3.089 2.345 4.109 . 0 0 "[ . 1 . 2]" 1
164 1 21 ASN H 1 21 ASN HB2 2.545 . 3.290 2.538 2.339 2.693 . 0 0 "[ . 1 . 2]" 1
165 1 21 ASN H 1 21 ASN HB3 2.610 . 3.420 2.516 2.336 2.626 . 0 0 "[ . 1 . 2]" 1
166 1 21 ASN H 1 21 ASN HD21 3.230 . 4.660 4.594 4.327 4.701 0.041 15 0 "[ . 1 . 2]" 1
167 1 18 LYS HG2 1 22 HIS HD2 3.425 . 5.050 3.058 2.100 5.096 0.046 11 0 "[ . 1 . 2]" 1
168 1 18 LYS HG3 1 22 HIS HD2 3.425 . 5.050 3.234 2.403 5.065 0.015 9 0 "[ . 1 . 2]" 1
169 1 21 ASN HB3 1 22 HIS HD2 3.350 . 4.900 3.039 2.601 4.060 . 0 0 "[ . 1 . 2]" 1
170 1 22 HIS HA 1 22 HIS HD2 3.145 . 4.490 4.047 3.721 4.571 0.081 11 0 "[ . 1 . 2]" 1
171 1 22 HIS H 1 22 HIS HD2 3.305 . 4.810 2.650 2.418 2.983 . 0 0 "[ . 1 . 2]" 1
172 1 21 ASN HD22 1 22 HIS H 3.310 . 4.820 4.640 4.180 4.851 0.031 13 0 "[ . 1 . 2]" 1
173 1 21 ASN HD21 1 22 HIS H 3.195 . 4.590 3.252 2.745 4.157 . 0 0 "[ . 1 . 2]" 1
174 1 24 CYS HB2 1 25 MET H 2.905 . 4.010 3.041 2.592 3.954 . 0 0 "[ . 1 . 2]" 1
175 1 24 CYS HB3 1 25 MET H 2.905 . 4.010 3.465 2.722 4.000 . 0 0 "[ . 1 . 2]" 1
176 1 25 MET H 1 25 MET HB2 2.845 . 3.890 2.494 2.378 2.756 . 0 0 "[ . 1 . 2]" 1
177 1 25 MET H 1 25 MET HB3 2.845 . 3.890 2.531 2.416 2.666 . 0 0 "[ . 1 . 2]" 1
178 1 26 GLU H 1 26 GLU HB2 2.675 . 3.550 2.585 2.334 2.892 . 0 0 "[ . 1 . 2]" 1
179 1 26 GLU H 1 26 GLU HB3 2.675 . 3.550 2.520 2.339 3.558 0.008 18 0 "[ . 1 . 2]" 1
180 1 26 GLU H 1 28 GLU H 3.135 . 4.470 4.164 3.700 4.494 0.024 1 0 "[ . 1 . 2]" 1
181 1 39 ASP HB3 1 41 TYR QD 2.715 . 3.630 3.482 3.121 3.674 0.044 13 0 "[ . 1 . 2]" 1
182 1 46 CYS H 1 46 CYS HB2 2.730 . 3.660 2.525 2.386 2.678 . 0 0 "[ . 1 . 2]" 1
183 1 4 CYS HB2 1 46 CYS H 3.385 . 4.970 3.341 2.079 3.951 . 0 0 "[ . 1 . 2]" 1
184 1 46 CYS H 1 46 CYS HB3 2.730 . 3.660 3.620 3.521 3.721 0.061 6 0 "[ . 1 . 2]" 1
185 1 45 HIS HA 1 46 CYS H 2.545 . 3.290 2.162 2.103 2.263 . 0 0 "[ . 1 . 2]" 1
186 1 45 HIS H 1 46 CYS H 3.350 . 4.900 4.336 3.989 4.521 . 0 0 "[ . 1 . 2]" 1
187 1 44 TYR HA 1 45 HIS H 2.575 . 3.350 2.545 2.207 2.822 . 0 0 "[ . 1 . 2]" 1
188 1 45 HIS HA 1 45 HIS HD2 3.240 . 4.680 3.786 2.486 4.627 . 0 0 "[ . 1 . 2]" 1
189 1 44 TYR QD 1 45 HIS H 3.115 . 4.430 3.944 3.542 4.364 . 0 0 "[ . 1 . 2]" 1
190 1 43 TYR HB2 1 44 TYR H 3.210 . 4.620 4.192 4.018 4.331 . 0 0 "[ . 1 . 2]" 1
191 1 44 TYR HA 1 44 TYR QD 2.630 . 3.460 2.926 2.427 3.206 . 0 0 "[ . 1 . 2]" 1
192 1 43 TYR H 1 43 TYR QE 3.340 . 4.880 4.635 4.386 4.895 0.015 6 0 "[ . 1 . 2]" 1
193 1 43 TYR H 1 43 TYR QD 2.710 . 3.620 2.493 2.254 2.779 . 0 0 "[ . 1 . 2]" 1
194 1 32 TYR H 1 43 TYR H 2.900 . 4.000 3.202 3.097 3.335 . 0 0 "[ . 1 . 2]" 1
195 1 39 ASP HA 1 40 CYS H 2.465 . 3.130 2.237 2.114 2.414 . 0 0 "[ . 1 . 2]" 1
196 1 6 LYS HB2 1 7 HIS H 2.955 . 4.110 3.991 2.897 4.188 0.078 5 0 "[ . 1 . 2]" 1
197 1 6 LYS HB3 1 7 HIS H 2.955 . 4.110 3.752 2.201 4.143 0.033 10 0 "[ . 1 . 2]" 1
198 1 23 TRP HD1 1 24 CYS H 3.180 . 4.560 3.430 3.058 3.856 . 0 0 "[ . 1 . 2]" 1
199 1 6 LYS HG2 1 7 HIS H 3.575 . 5.350 3.417 2.362 5.010 . 0 0 "[ . 1 . 2]" 1
200 1 6 LYS HG3 1 7 HIS H 3.575 . 5.350 3.505 2.807 5.025 . 0 0 "[ . 1 . 2]" 1
201 1 8 SER H 1 8 SER HB3 2.865 . 3.930 3.048 2.367 3.836 . 0 0 "[ . 1 . 2]" 1
202 1 8 SER H 1 8 SER HB2 2.865 . 3.930 2.726 2.448 3.550 . 0 0 "[ . 1 . 2]" 1
203 1 9 LYS HB2 1 10 SER H 3.215 . 4.630 3.627 2.294 4.342 . 0 0 "[ . 1 . 2]" 1
204 1 9 LYS HB3 1 10 SER H 3.215 . 4.630 3.705 2.355 4.438 . 0 0 "[ . 1 . 2]" 1
205 1 29 ASP H 1 29 ASP HA 2.335 . 2.870 2.242 2.204 2.274 . 0 0 "[ . 1 . 2]" 1
206 1 28 GLU H 1 29 ASP H 2.570 . 3.340 2.182 2.024 2.403 . 0 0 "[ . 1 . 2]" 1
207 1 27 LYS H 1 28 GLU H 2.600 . 3.400 2.702 2.413 2.982 . 0 0 "[ . 1 . 2]" 1
208 1 27 LYS HB2 1 28 GLU H 3.110 . 4.420 3.719 2.553 4.194 . 0 0 "[ . 1 . 2]" 1
209 1 27 LYS HB3 1 28 GLU H 3.110 . 4.420 2.752 2.134 3.805 . 0 0 "[ . 1 . 2]" 1
210 1 27 LYS H 1 27 LYS HG3 3.270 . 4.740 4.334 3.600 4.544 . 0 0 "[ . 1 . 2]" 1
211 1 15 CYS HA 1 16 PHE H 2.550 . 3.300 2.116 2.044 2.195 . 0 0 "[ . 1 . 2]" 1
212 1 16 PHE HA 1 16 PHE QD 2.695 . 3.590 2.856 2.613 3.112 . 0 0 "[ . 1 . 2]" 1
213 1 16 PHE H 1 16 PHE QD 2.970 . 4.140 3.069 2.378 3.604 . 0 0 "[ . 1 . 2]" 1
214 1 41 TYR HA 1 41 TYR QD 2.605 . 3.410 3.052 2.731 3.184 . 0 0 "[ . 1 . 2]" 1
215 1 36 SER HB2 1 41 TYR QD 3.045 . 4.290 3.203 2.051 3.842 . 0 0 "[ . 1 . 2]" 1
216 1 36 SER HB3 1 41 TYR QD 3.045 . 4.290 2.948 2.083 4.274 . 0 0 "[ . 1 . 2]" 1
217 1 41 TYR HB2 1 43 TYR QE 2.680 . 3.560 2.800 2.137 3.455 . 0 0 "[ . 1 . 2]" 1
218 1 41 TYR HB2 1 43 TYR QD 3.355 . 4.910 4.445 3.920 4.916 0.006 5 0 "[ . 1 . 2]" 1
219 1 5 GLY HA3 1 43 TYR QD 3.050 . 4.300 3.368 2.939 3.789 . 0 0 "[ . 1 . 2]" 1
220 1 39 ASP HB2 1 41 TYR QD 2.580 . 3.360 3.213 2.686 3.437 0.077 12 0 "[ . 1 . 2]" 1
221 1 41 TYR HB3 1 43 TYR QE 2.680 . 3.560 3.088 2.300 3.560 . 0 0 "[ . 1 . 2]" 1
222 1 41 TYR HB3 1 43 TYR QD 3.355 . 4.910 4.075 3.662 4.402 . 0 0 "[ . 1 . 2]" 1
223 1 41 TYR HA 1 42 CYS HB2 3.425 . 5.050 4.492 4.359 4.633 . 0 0 "[ . 1 . 2]" 1
224 1 18 LYS HA 1 18 LYS HD2 3.645 . 5.490 4.150 2.241 5.518 0.028 11 0 "[ . 1 . 2]" 1
225 1 18 LYS HA 1 18 LYS HD3 3.645 . 5.490 4.368 1.994 4.814 . 0 0 "[ . 1 . 2]" 1
226 1 21 ASN HB2 1 33 GLY HA3 3.125 . 4.450 3.919 3.510 4.450 0.000 4 0 "[ . 1 . 2]" 1
227 1 24 CYS HB2 1 33 GLY HA3 3.275 . 4.750 3.308 2.690 4.099 . 0 0 "[ . 1 . 2]" 1
228 1 24 CYS HB3 1 33 GLY HA3 3.275 . 4.750 4.190 3.124 4.718 . 0 0 "[ . 1 . 2]" 1
229 1 25 MET H 1 26 GLU HB2 3.650 . 5.500 5.041 4.249 5.240 . 0 0 "[ . 1 . 2]" 1
230 1 25 MET H 1 26 GLU HB3 3.650 . 5.500 4.981 4.551 5.682 0.182 18 0 "[ . 1 . 2]" 1
231 1 28 GLU HB3 1 30 ALA MB 3.135 . 4.470 4.101 3.272 4.555 0.085 12 0 "[ . 1 . 2]" 1
232 1 30 ALA MB 1 42 CYS HB2 2.815 . 3.830 3.626 3.223 3.864 0.034 14 0 "[ . 1 . 2]" 1
233 1 24 CYS HB2 1 30 ALA MB 2.825 . 3.850 3.096 2.624 3.922 0.072 11 0 "[ . 1 . 2]" 1
234 1 30 ALA MB 1 42 CYS HB3 2.615 . 3.430 2.384 2.127 2.688 . 0 0 "[ . 1 . 2]" 1
235 1 28 GLU HB2 1 30 ALA MB 3.135 . 4.470 3.254 2.628 3.869 . 0 0 "[ . 1 . 2]" 1
236 1 24 CYS HB3 1 30 ALA MB 2.825 . 3.850 2.140 1.895 2.708 . 0 0 "[ . 1 . 2]" 1
237 1 27 LYS HA 1 27 LYS HD2 3.125 . 4.450 2.711 2.023 4.529 0.079 9 0 "[ . 1 . 2]" 1
238 1 27 LYS HA 1 27 LYS HD3 3.125 . 4.450 3.002 1.957 4.528 0.078 7 0 "[ . 1 . 2]" 1
239 1 17 HIS HA 1 34 SER HA 3.535 2.200 4.870 3.596 2.332 4.799 . 0 0 "[ . 1 . 2]" 1
240 1 32 TYR HB2 1 43 TYR HB2 3.360 . 4.920 4.837 4.453 4.970 0.050 15 0 "[ . 1 . 2]" 1
241 1 31 LYS HG2 1 44 TYR HA 3.500 . 5.200 4.046 2.058 5.081 . 0 0 "[ . 1 . 2]" 1
242 1 31 LYS HG3 1 44 TYR HA 3.500 . 5.200 2.742 2.066 3.980 . 0 0 "[ . 1 . 2]" 1
243 1 30 ALA MB 1 44 TYR HA 3.170 . 4.540 3.767 3.342 4.232 . 0 0 "[ . 1 . 2]" 1
244 1 30 ALA MB 1 42 CYS HA 2.950 . 4.100 3.548 3.136 4.027 . 0 0 "[ . 1 . 2]" 1
245 1 30 ALA MB 1 42 CYS H 3.650 . 5.500 5.217 4.898 5.513 0.013 7 0 "[ . 1 . 2]" 1
246 1 18 LYS H 1 18 LYS HD2 3.650 . 5.500 4.867 4.306 5.085 . 0 0 "[ . 1 . 2]" 1
247 1 18 LYS H 1 18 LYS HD3 3.650 . 5.500 4.845 3.590 5.121 . 0 0 "[ . 1 . 2]" 1
248 1 31 LYS HD2 1 45 HIS H 3.650 . 5.500 3.883 2.751 5.511 0.011 14 0 "[ . 1 . 2]" 1
249 1 31 LYS HD3 1 45 HIS H 3.650 . 5.500 4.891 3.201 5.578 0.078 4 0 "[ . 1 . 2]" 1
250 1 18 LYS H 1 18 LYS HG3 3.415 . 5.030 4.179 2.337 4.520 . 0 0 "[ . 1 . 2]" 1
251 1 36 SER H 1 39 ASP HB3 3.495 . 5.190 4.792 4.465 4.931 . 0 0 "[ . 1 . 2]" 1
252 1 39 ASP HB3 1 40 CYS H 2.690 . 3.580 2.709 2.161 3.116 . 0 0 "[ . 1 . 2]" 1
253 1 15 CYS HB2 1 39 ASP H 3.575 . 5.350 4.315 3.632 4.838 . 0 0 "[ . 1 . 2]" 1
254 1 15 CYS HB3 1 39 ASP H 3.575 . 5.350 4.799 4.129 5.440 0.090 4 0 "[ . 1 . 2]" 1
255 1 24 CYS HB3 1 33 GLY H 3.650 . 5.500 5.291 4.325 5.580 0.080 17 0 "[ . 1 . 2]" 1
256 1 31 LYS HE2 1 45 HIS H 3.650 . 5.500 4.243 3.056 5.580 0.080 13 0 "[ . 1 . 2]" 1
257 1 31 LYS HE3 1 45 HIS H 3.650 . 5.500 4.571 2.747 5.577 0.077 18 0 "[ . 1 . 2]" 1
258 1 4 CYS HB3 1 46 CYS H 3.385 . 4.970 4.429 2.670 5.073 0.103 20 0 "[ . 1 . 2]" 1
259 1 15 CYS H 1 39 ASP HA 3.650 . 5.500 5.296 4.237 5.587 0.087 7 0 "[ . 1 . 2]" 1
260 1 38 GLY H 1 39 ASP HA 3.650 . 5.500 4.918 4.653 5.021 . 0 0 "[ . 1 . 2]" 1
261 1 31 LYS H 1 44 TYR QE 3.350 . 4.900 4.916 4.577 5.039 0.139 15 0 "[ . 1 . 2]" 1
262 1 45 HIS H 1 45 HIS HD2 3.500 . 5.200 4.285 2.086 5.272 0.072 3 0 "[ . 1 . 2]" 1
263 1 32 TYR H 1 33 GLY H 3.565 . 5.330 4.202 4.022 4.272 . 0 0 "[ . 1 . 2]" 1
264 1 7 HIS HD2 1 8 SER H 3.200 . 4.600 3.783 2.761 4.615 0.015 3 0 "[ . 1 . 2]" 1
265 1 22 HIS H 1 24 CYS H 3.430 . 5.060 4.462 4.182 4.622 . 0 0 "[ . 1 . 2]" 1
266 1 34 SER H 1 43 TYR H 3.490 . 5.180 4.409 4.106 4.690 . 0 0 "[ . 1 . 2]" 1
267 1 24 CYS H 1 26 GLU H 3.270 . 4.740 4.289 4.130 4.456 . 0 0 "[ . 1 . 2]" 1
268 1 35 CYS HA 1 41 TYR QD 3.035 . 4.270 4.047 3.603 4.297 0.027 20 0 "[ . 1 . 2]" 1
269 1 32 TYR H 1 32 TYR QE 3.550 . 5.300 4.649 4.401 4.887 . 0 0 "[ . 1 . 2]" 1
270 1 32 TYR H 1 42 CYS HA 3.400 . 5.000 4.814 4.620 5.010 0.010 14 0 "[ . 1 . 2]" 1
271 1 39 ASP HA 1 41 TYR QD 3.335 . 4.870 4.829 4.605 4.915 0.045 7 0 "[ . 1 . 2]" 1
272 1 31 LYS HA 1 32 TYR QD 3.210 . 4.620 4.282 3.927 4.527 . 0 0 "[ . 1 . 2]" 1
273 1 5 GLY HA2 1 43 TYR QD 3.050 . 4.300 3.129 2.611 3.586 . 0 0 "[ . 1 . 2]" 1
274 1 30 ALA HA 1 44 TYR QE 2.555 . 3.310 2.905 2.508 3.119 . 0 0 "[ . 1 . 2]" 1
275 1 15 CYS HA 1 16 PHE QD 3.235 . 4.670 4.178 3.613 4.661 . 0 0 "[ . 1 . 2]" 1
276 1 34 SER HB2 1 43 TYR QE 3.075 . 4.350 2.697 1.919 3.987 . 0 0 "[ . 1 . 2]" 1
277 1 34 SER HB3 1 43 TYR QE 3.075 . 4.350 3.146 1.953 4.122 . 0 0 "[ . 1 . 2]" 1
278 1 11 TRP HA 1 11 TRP HD1 3.190 . 4.580 3.505 2.366 4.527 . 0 0 "[ . 1 . 2]" 1
279 1 32 TYR H 1 32 TYR HB2 2.935 . 4.070 3.971 3.892 4.020 . 0 0 "[ . 1 . 2]" 1
280 1 6 LYS HB2 1 44 TYR QE 2.850 . 3.900 2.371 1.825 3.626 . 0 0 "[ . 1 . 2]" 1
281 1 6 LYS HB3 1 44 TYR QE 2.850 . 3.900 2.773 1.925 3.922 0.022 14 0 "[ . 1 . 2]" 1
282 1 6 LYS HD2 1 44 TYR QE 3.035 . 4.270 3.242 2.192 4.300 0.030 4 0 "[ . 1 . 2]" 1
283 1 6 LYS HD3 1 44 TYR QE 3.035 . 4.270 2.656 1.959 4.015 . 0 0 "[ . 1 . 2]" 1
284 1 31 LYS HB2 1 32 TYR QD 2.595 . 3.390 2.780 2.052 3.405 0.015 10 0 "[ . 1 . 2]" 1
285 1 31 LYS HD2 1 32 TYR QD 3.650 . 5.500 4.908 4.154 5.560 0.060 18 0 "[ . 1 . 2]" 1
286 1 31 LYS HD3 1 32 TYR QD 3.650 . 5.500 4.388 3.824 5.510 0.010 16 0 "[ . 1 . 2]" 1
287 1 31 LYS HB3 1 32 TYR QD 2.595 . 3.390 2.517 2.216 2.840 . 0 0 "[ . 1 . 2]" 1
288 1 14 LYS HG2 1 16 PHE QD 3.470 . 5.140 4.131 3.326 5.155 0.015 16 0 "[ . 1 . 2]" 1
289 1 14 LYS HG3 1 16 PHE QD 3.470 . 5.140 4.201 2.288 5.204 0.064 20 0 "[ . 1 . 2]" 1
290 1 30 ALA MB 1 43 TYR QD 3.600 . 5.400 5.000 4.644 5.358 . 0 0 "[ . 1 . 2]" 1
291 1 31 LYS HD2 1 32 TYR QE 3.650 . 5.500 4.672 3.533 5.620 0.120 3 0 "[ . 1 . 2]" 1
292 1 31 LYS HD3 1 32 TYR QE 3.650 . 5.500 4.373 3.540 5.529 0.029 14 0 "[ . 1 . 2]" 1
293 1 34 SER H 1 41 TYR HA 3.635 . 5.470 4.794 4.688 4.893 . 0 0 "[ . 1 . 2]" 1
294 1 21 ASN HA 1 34 SER H 3.650 . 5.500 5.004 4.446 5.504 0.004 17 0 "[ . 1 . 2]" 1
295 1 30 ALA H 1 44 TYR QD 3.340 . 4.880 4.618 4.203 4.948 0.068 8 0 "[ . 1 . 2]" 1
296 1 32 TYR HB2 1 43 TYR H 3.650 . 5.500 5.345 5.184 5.519 0.019 12 0 "[ . 1 . 2]" 1
297 1 3 HIS HA 1 44 TYR H 3.650 . 5.500 4.718 4.362 5.483 . 0 0 "[ . 1 . 2]" 1
298 1 4 CYS H 1 43 TYR QD 3.545 . 5.290 3.652 2.668 4.315 . 0 0 "[ . 1 . 2]" 1
299 1 30 ALA MB 1 44 TYR H 3.620 . 5.440 4.611 4.314 5.095 . 0 0 "[ . 1 . 2]" 1
300 1 11 TRP H 1 11 TRP HD1 3.425 . 5.050 4.633 2.970 5.100 0.050 16 0 "[ . 1 . 2]" 1
301 1 35 CYS HA 1 40 CYS H 3.645 . 5.490 4.756 4.372 5.068 . 0 0 "[ . 1 . 2]" 1
302 1 39 ASP H 1 40 CYS H 3.475 . 5.150 4.405 4.344 4.484 . 0 0 "[ . 1 . 2]" 1
303 1 2 LYS H 1 2 LYS QB 2.595 . 3.390 2.570 2.206 3.214 . 0 0 "[ . 1 . 2]" 1
304 1 2 LYS HA 1 3 HIS QB 3.570 . 5.340 4.416 4.234 4.672 . 0 0 "[ . 1 . 2]" 1
305 1 3 HIS QB 1 4 CYS H 2.780 . 3.760 3.145 2.764 3.781 0.021 14 0 "[ . 1 . 2]" 1
306 1 3 HIS QB 1 4 CYS HA 3.085 . 4.370 4.287 4.082 4.467 0.097 6 0 "[ . 1 . 2]" 1
307 1 3 HIS QB 1 32 TYR QE 3.265 . 4.730 3.665 2.917 4.300 . 0 0 "[ . 1 . 2]" 1
308 1 3 HIS QB 1 43 TYR HB3 2.840 . 3.880 2.862 2.062 3.908 0.028 16 0 "[ . 1 . 2]" 1
309 1 3 HIS QB 1 43 TYR QD 2.615 . 3.430 2.336 1.961 3.401 . 0 0 "[ . 1 . 2]" 1
310 1 4 CYS H 1 4 CYS QB 2.690 . 3.580 2.398 2.234 2.574 . 0 0 "[ . 1 . 2]" 1
311 1 4 CYS QB 1 5 GLY H 2.815 . 3.830 3.611 2.969 3.931 0.101 16 0 "[ . 1 . 2]" 1
312 1 4 CYS QB 1 44 TYR H 2.840 . 3.880 3.121 2.578 3.730 . 0 0 "[ . 1 . 2]" 1
313 1 4 CYS QB 1 46 CYS HA 3.125 . 4.450 3.933 2.466 4.551 0.101 12 0 "[ . 1 . 2]" 1
314 1 5 GLY QA 1 6 LYS H 2.395 . 2.990 2.068 2.007 2.125 . 0 0 "[ . 1 . 2]" 1
315 1 5 GLY QA 1 43 TYR QD 2.765 . 3.730 2.871 2.442 3.179 . 0 0 "[ . 1 . 2]" 1
316 1 6 LYS H 1 6 LYS QG 3.240 . 4.680 3.644 2.255 4.046 . 0 0 "[ . 1 . 2]" 1
317 1 6 LYS HA 1 6 LYS QD 3.310 . 4.820 3.869 2.211 4.264 . 0 0 "[ . 1 . 2]" 1
318 1 6 LYS HA 1 7 HIS QB 3.115 . 4.430 4.106 3.969 4.351 . 0 0 "[ . 1 . 2]" 1
319 1 6 LYS QB 1 7 HIS H 2.705 . 3.610 3.378 2.179 3.687 0.077 5 0 "[ . 1 . 2]" 1
320 1 6 LYS QB 1 44 TYR QD 2.845 . 3.890 2.917 2.153 3.907 0.017 14 0 "[ . 1 . 2]" 1
321 1 6 LYS QB 1 44 TYR QE 2.520 . 3.240 2.037 1.816 2.540 . 0 0 "[ . 1 . 2]" 1
322 1 6 LYS QD 1 6 LYS QG 2.070 . 2.340 2.067 2.011 2.094 . 0 0 "[ . 1 . 2]" 1
323 1 6 LYS QG 1 7 HIS H 3.215 . 4.630 2.990 2.295 3.976 . 0 0 "[ . 1 . 2]" 1
324 1 6 LYS QG 1 44 TYR QE 3.130 . 4.460 3.473 2.158 3.882 . 0 0 "[ . 1 . 2]" 1
325 1 6 LYS QD 1 44 TYR QE 2.775 . 3.750 2.393 1.938 2.940 . 0 0 "[ . 1 . 2]" 1
326 1 7 HIS QB 1 8 SER H 3.080 . 4.360 3.466 2.452 3.983 . 0 0 "[ . 1 . 2]" 1
327 1 8 SER H 1 8 SER QB 2.480 . 3.160 2.426 2.200 2.726 . 0 0 "[ . 1 . 2]" 1
328 1 9 LYS QB 1 10 SER H 2.905 . 4.010 3.119 2.248 3.892 . 0 0 "[ . 1 . 2]" 1
329 1 10 SER H 1 10 SER QB 2.740 . 3.680 2.761 2.218 3.407 . 0 0 "[ . 1 . 2]" 1
330 1 11 TRP H 1 11 TRP QB 2.540 . 3.280 2.542 2.195 3.328 0.048 11 0 "[ . 1 . 2]" 1
331 1 12 ASN QB 1 13 GLY H 3.090 . 4.380 3.437 2.193 4.011 . 0 0 "[ . 1 . 2]" 1
332 1 13 GLY QA 1 14 LYS H 2.455 . 3.110 2.427 2.104 2.922 . 0 0 "[ . 1 . 2]" 1
333 1 14 LYS H 1 14 LYS QB 2.455 . 3.110 2.418 2.167 2.704 . 0 0 "[ . 1 . 2]" 1
334 1 14 LYS HA 1 14 LYS QG 2.755 . 3.710 2.751 2.409 3.170 . 0 0 "[ . 1 . 2]" 1
335 1 14 LYS QB 1 15 CYS H 2.685 . 3.570 3.501 1.978 3.659 0.089 8 0 "[ . 1 . 2]" 1
336 1 14 LYS QB 1 16 PHE QD 2.620 . 3.440 3.270 2.393 3.488 0.048 10 0 "[ . 1 . 2]" 1
337 1 14 LYS QG 1 15 CYS H 2.795 . 3.790 2.667 2.083 3.196 . 0 0 "[ . 1 . 2]" 1
338 1 14 LYS QG 1 16 PHE QD 3.145 . 4.490 3.563 2.250 4.273 . 0 0 "[ . 1 . 2]" 1
339 1 15 CYS H 1 38 GLY QA 3.270 . 4.740 4.446 3.834 4.794 0.054 3 0 "[ . 1 . 2]" 1
340 1 15 CYS QB 1 36 SER H 3.540 . 5.280 4.983 4.222 5.302 0.022 6 0 "[ . 1 . 2]" 1
341 1 15 CYS QB 1 38 GLY QA 2.940 . 4.080 2.685 2.050 3.330 . 0 0 "[ . 1 . 2]" 1
342 1 15 CYS QB 1 39 ASP H 3.225 . 4.650 3.978 3.498 4.366 . 0 0 "[ . 1 . 2]" 1
343 1 15 CYS QB 1 39 ASP HA 3.020 . 4.240 3.051 2.349 3.756 . 0 0 "[ . 1 . 2]" 1
344 1 15 CYS QB 1 40 CYS H 3.435 . 5.070 3.862 3.245 5.093 0.023 14 0 "[ . 1 . 2]" 1
345 1 16 PHE QB 1 19 LYS H 2.940 . 4.080 2.672 2.338 3.157 . 0 0 "[ . 1 . 2]" 1
346 1 17 HIS QB 1 17 HIS HD2 2.590 . 3.380 2.829 2.680 3.131 . 0 0 "[ . 1 . 2]" 1
347 1 17 HIS QB 1 18 LYS H 2.650 . 3.500 2.635 1.994 3.513 0.013 17 0 "[ . 1 . 2]" 1
348 1 18 LYS H 1 18 LYS QB 2.620 . 3.440 2.300 2.190 2.573 . 0 0 "[ . 1 . 2]" 1
349 1 18 LYS H 1 18 LYS QG 3.030 . 4.260 3.657 2.302 4.048 . 0 0 "[ . 1 . 2]" 1
350 1 18 LYS HA 1 18 LYS QD 3.235 . 4.670 3.747 1.963 4.448 . 0 0 "[ . 1 . 2]" 1
351 1 19 LYS H 1 19 LYS QB 2.460 . 3.120 2.339 2.186 2.523 . 0 0 "[ . 1 . 2]" 1
352 1 19 LYS H 1 19 LYS QG 3.175 . 4.550 3.257 2.243 4.075 . 0 0 "[ . 1 . 2]" 1
353 1 19 LYS QB 1 20 CYS H 2.835 . 3.870 2.522 2.063 2.827 . 0 0 "[ . 1 . 2]" 1
354 1 19 LYS QB 1 20 CYS HA 3.190 . 4.580 4.044 3.879 4.275 . 0 0 "[ . 1 . 2]" 1
355 1 19 LYS QB 1 21 ASN H 3.480 . 5.160 4.632 4.189 4.882 . 0 0 "[ . 1 . 2]" 1
356 1 19 LYS QG 1 20 CYS H 3.355 . 4.910 3.795 2.997 4.459 . 0 0 "[ . 1 . 2]" 1
357 1 20 CYS H 1 20 CYS QB 2.440 . 3.080 2.322 2.163 2.465 . 0 0 "[ . 1 . 2]" 1
358 1 20 CYS QB 1 21 ASN H 2.705 . 3.610 2.658 2.321 3.109 . 0 0 "[ . 1 . 2]" 1
359 1 21 ASN HA 1 24 CYS QB 3.070 . 4.340 3.423 3.049 4.039 . 0 0 "[ . 1 . 2]" 1
360 1 21 ASN HB3 1 22 HIS QB 3.205 . 4.610 4.288 4.088 4.537 . 0 0 "[ . 1 . 2]" 1
361 1 22 HIS H 1 22 HIS QB 2.370 . 2.940 2.415 2.352 2.668 . 0 0 "[ . 1 . 2]" 1
362 1 22 HIS QB 1 23 TRP H 2.690 . 3.580 2.875 2.462 3.533 . 0 0 "[ . 1 . 2]" 1
363 1 23 TRP QB 1 24 CYS H 2.500 . 3.200 2.247 2.113 2.499 . 0 0 "[ . 1 . 2]" 1
364 1 23 TRP HD1 1 27 LYS QB 2.945 . 4.090 3.631 2.422 4.107 0.017 7 0 "[ . 1 . 2]" 1
365 1 24 CYS H 1 24 CYS QB 2.440 . 3.080 2.319 2.213 2.436 . 0 0 "[ . 1 . 2]" 1
366 1 24 CYS QB 1 25 MET H 2.595 . 3.390 2.736 2.538 3.214 . 0 0 "[ . 1 . 2]" 1
367 1 24 CYS QB 1 30 ALA MB 2.455 . 3.110 2.101 1.865 2.662 . 0 0 "[ . 1 . 2]" 1
368 1 24 CYS QB 1 33 GLY H 3.285 . 4.770 4.220 3.634 4.491 . 0 0 "[ . 1 . 2]" 1
369 1 24 CYS QB 1 33 GLY HA2 3.195 . 4.590 3.843 3.325 4.378 . 0 0 "[ . 1 . 2]" 1
370 1 24 CYS QB 1 33 GLY HA3 2.850 . 3.900 3.118 2.640 3.416 . 0 0 "[ . 1 . 2]" 1
371 1 24 CYS QB 1 42 CYS HA 3.095 . 4.390 3.459 2.723 3.920 . 0 0 "[ . 1 . 2]" 1
372 1 25 MET H 1 25 MET QB 2.550 . 3.300 2.234 2.175 2.330 . 0 0 "[ . 1 . 2]" 1
373 1 25 MET QB 1 26 GLU H 2.780 . 3.760 2.595 2.344 2.928 . 0 0 "[ . 1 . 2]" 1
374 1 26 GLU H 1 26 GLU QB 2.425 . 3.050 2.248 2.137 2.353 . 0 0 "[ . 1 . 2]" 1
375 1 26 GLU H 1 26 GLU QG 3.095 . 4.390 3.924 2.625 4.082 . 0 0 "[ . 1 . 2]" 1
376 1 26 GLU QB 1 27 LYS H 2.730 . 3.660 2.453 2.162 2.841 . 0 0 "[ . 1 . 2]" 1
377 1 27 LYS H 1 27 LYS QB 2.605 . 3.410 2.259 2.122 2.475 . 0 0 "[ . 1 . 2]" 1
378 1 27 LYS H 1 27 LYS QG 2.970 . 4.140 3.761 2.180 4.082 . 0 0 "[ . 1 . 2]" 1
379 1 27 LYS HA 1 27 LYS QD 2.800 . 3.800 2.350 1.941 3.853 0.053 7 0 "[ . 1 . 2]" 1
380 1 27 LYS QB 1 28 GLU H 2.775 . 3.750 2.564 2.118 2.922 . 0 0 "[ . 1 . 2]" 1
381 1 27 LYS QB 1 28 GLU QG 3.040 . 4.280 2.895 2.429 3.661 . 0 0 "[ . 1 . 2]" 1
382 1 27 LYS QD 1 28 GLU QG 3.490 . 5.180 4.132 2.624 5.214 0.034 16 0 "[ . 1 . 2]" 1
383 1 28 GLU H 1 28 GLU QG 3.125 . 4.450 2.803 2.354 3.379 . 0 0 "[ . 1 . 2]" 1
384 1 30 ALA MB 1 31 LYS QB 3.570 . 5.340 4.076 3.874 4.264 . 0 0 "[ . 1 . 2]" 1
385 1 30 ALA MB 1 31 LYS QG 3.570 . 5.340 4.295 4.056 4.501 . 0 0 "[ . 1 . 2]" 1
386 1 31 LYS H 1 31 LYS QB 2.585 . 3.370 2.421 2.302 2.535 . 0 0 "[ . 1 . 2]" 1
387 1 31 LYS H 1 31 LYS QG 2.925 . 4.050 2.444 2.180 2.716 . 0 0 "[ . 1 . 2]" 1
388 1 31 LYS QB 1 31 LYS QE 3.210 . 4.620 3.080 1.934 3.670 . 0 0 "[ . 1 . 2]" 1
389 1 31 LYS QB 1 32 TYR H 2.480 . 3.160 2.466 2.267 2.800 . 0 0 "[ . 1 . 2]" 1
390 1 31 LYS QB 1 32 TYR QE 3.185 . 4.570 3.263 2.699 3.617 . 0 0 "[ . 1 . 2]" 1
391 1 31 LYS QB 1 44 TYR HA 3.130 . 4.460 3.533 3.026 4.059 . 0 0 "[ . 1 . 2]" 1
392 1 31 LYS QG 1 44 TYR HA 3.165 . 4.530 2.560 2.006 3.340 . 0 0 "[ . 1 . 2]" 1
393 1 31 LYS QG 1 45 HIS H 3.125 . 4.450 3.320 2.307 4.060 . 0 0 "[ . 1 . 2]" 1
394 1 31 LYS QG 1 45 HIS QB 3.030 . 4.260 3.412 2.096 4.264 0.004 4 0 "[ . 1 . 2]" 1
395 1 31 LYS QD 1 32 TYR QD 3.270 . 4.740 4.034 3.567 4.465 . 0 0 "[ . 1 . 2]" 1
396 1 31 LYS QD 1 45 HIS QB 3.235 . 4.670 2.718 1.832 3.940 . 0 0 "[ . 1 . 2]" 1
397 1 32 TYR QD 1 34 SER QB 2.940 . 4.080 3.362 2.363 4.090 0.010 6 0 "[ . 1 . 2]" 1
398 1 32 TYR QE 1 34 SER QB 3.155 . 4.510 3.641 2.409 4.578 0.068 14 0 "[ . 1 . 2]" 1
399 1 34 SER H 1 41 TYR QB 2.960 . 4.120 3.579 3.222 3.872 . 0 0 "[ . 1 . 2]" 1
400 1 34 SER QB 1 35 CYS H 2.680 . 3.560 2.854 2.196 3.575 0.015 11 0 "[ . 1 . 2]" 1
401 1 34 SER QB 1 43 TYR QE 2.775 . 3.750 2.192 1.912 3.573 . 0 0 "[ . 1 . 2]" 1
402 1 35 CYS H 1 35 CYS QB 2.595 . 3.390 2.364 2.252 2.415 . 0 0 "[ . 1 . 2]" 1
403 1 35 CYS HA 1 36 SER QB 3.215 . 4.630 4.099 3.932 4.355 . 0 0 "[ . 1 . 2]" 1
404 1 35 CYS QB 1 36 SER H 2.980 . 4.160 3.661 3.068 3.892 . 0 0 "[ . 1 . 2]" 1
405 1 35 CYS QB 1 38 GLY H 3.090 . 4.380 4.214 3.342 4.445 0.065 1 0 "[ . 1 . 2]" 1
406 1 35 CYS QB 1 38 GLY QA 3.355 . 4.910 4.396 3.207 4.896 . 0 0 "[ . 1 . 2]" 1
407 1 36 SER H 1 36 SER QB 2.550 . 3.300 2.554 2.369 2.725 . 0 0 "[ . 1 . 2]" 1
408 1 36 SER H 1 41 TYR QB 3.570 . 5.340 4.003 3.389 4.639 . 0 0 "[ . 1 . 2]" 1
409 1 36 SER QB 1 41 TYR QD 2.745 . 3.690 2.411 2.042 2.930 . 0 0 "[ . 1 . 2]" 1
410 1 37 HIS H 1 37 HIS QB 2.645 . 3.490 3.373 2.980 3.493 0.003 3 0 "[ . 1 . 2]" 1
411 1 37 HIS QB 1 38 GLY H 2.915 . 4.030 3.697 3.552 3.857 . 0 0 "[ . 1 . 2]" 1
412 1 41 TYR H 1 41 TYR QB 2.585 . 3.370 2.406 2.309 2.623 . 0 0 "[ . 1 . 2]" 1
413 1 41 TYR QB 1 42 CYS H 2.970 . 4.140 3.194 2.597 3.444 . 0 0 "[ . 1 . 2]" 1
414 1 41 TYR QB 1 43 TYR QD 2.925 . 4.050 3.763 3.386 4.090 0.040 16 0 "[ . 1 . 2]" 1
415 1 41 TYR QB 1 43 TYR QE 2.445 . 3.090 2.583 1.967 3.110 0.020 18 0 "[ . 1 . 2]" 1
416 1 44 TYR H 1 44 TYR QB 2.565 . 3.330 2.541 2.414 2.654 . 0 0 "[ . 1 . 2]" 1
417 1 44 TYR QB 1 45 HIS H 2.435 . 3.070 2.252 1.885 3.057 . 0 0 "[ . 1 . 2]" 1
418 1 45 HIS H 1 45 HIS QB 2.615 . 3.430 2.597 2.225 2.937 . 0 0 "[ . 1 . 2]" 1
419 1 46 CYS H 1 46 CYS QB 2.465 . 3.130 2.479 2.353 2.621 . 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 23
_Distance_constraint_stats_list.Viol_count 68
_Distance_constraint_stats_list.Viol_total 42.626
_Distance_constraint_stats_list.Viol_max 0.118
_Distance_constraint_stats_list.Viol_rms 0.0157
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0313
_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 4 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 HIS 0.443 0.081 5 0 "[ . 1 . 2]"
1 19 LYS 0.118 0.047 11 0 "[ . 1 . 2]"
1 20 CYS 0.075 0.031 8 0 "[ . 1 . 2]"
1 21 ASN 0.591 0.081 5 0 "[ . 1 . 2]"
1 23 TRP 0.118 0.047 11 0 "[ . 1 . 2]"
1 24 CYS 1.101 0.118 8 0 "[ . 1 . 2]"
1 25 MET 0.148 0.045 4 0 "[ . 1 . 2]"
1 28 GLU 1.026 0.118 8 0 "[ . 1 . 2]"
1 31 LYS 0.092 0.045 12 0 "[ . 1 . 2]"
1 32 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 SER 0.033 0.021 4 0 "[ . 1 . 2]"
1 36 SER 0.197 0.090 4 0 "[ . 1 . 2]"
1 39 ASP 0.197 0.090 4 0 "[ . 1 . 2]"
1 41 TYR 0.033 0.021 4 0 "[ . 1 . 2]"
1 43 TYR 0.092 0.045 12 0 "[ . 1 . 2]"
1 44 TYR 0.000 0.000 . 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 17 HIS O 1 21 ASN H 0.000 . 2.000 1.980 1.829 2.081 0.081 5 0 "[ . 1 . 2]" 2
2 1 17 HIS O 1 21 ASN N 0.000 . 3.000 2.889 2.744 3.014 0.014 8 0 "[ . 1 . 2]" 2
3 1 19 LYS O 1 23 TRP H 0.000 . 2.000 1.936 1.754 2.047 0.047 11 0 "[ . 1 . 2]" 2
4 1 19 LYS O 1 23 TRP N 0.000 . 3.000 2.840 2.689 2.976 . 0 0 "[ . 1 . 2]" 2
5 1 20 CYS O 1 24 CYS H 0.000 . 2.000 1.905 1.754 2.031 0.031 8 0 "[ . 1 . 2]" 2
6 1 20 CYS O 1 24 CYS N 0.000 . 3.000 2.873 2.731 2.986 . 0 0 "[ . 1 . 2]" 2
7 1 21 ASN O 1 25 MET H 0.000 . 2.000 1.951 1.792 2.045 0.045 4 0 "[ . 1 . 2]" 2
8 1 21 ASN O 1 25 MET N 0.000 . 3.000 2.875 2.726 2.962 . 0 0 "[ . 1 . 2]" 2
9 1 24 CYS O 1 28 GLU H 0.000 . 2.000 2.040 1.810 2.118 0.118 8 0 "[ . 1 . 2]" 2
10 1 24 CYS O 1 28 GLU N 0.000 . 3.000 2.903 2.766 3.006 0.006 1 0 "[ . 1 . 2]" 2
11 1 31 LYS H 1 43 TYR O 0.000 . 2.000 1.916 1.779 2.045 0.045 12 0 "[ . 1 . 2]" 2
12 1 31 LYS N 1 43 TYR O 0.000 . 3.000 2.810 2.714 2.935 . 0 0 "[ . 1 . 2]" 2
13 1 34 SER H 1 41 TYR O 0.000 . 2.000 1.878 1.794 2.021 0.021 4 0 "[ . 1 . 2]" 2
14 1 34 SER N 1 41 TYR O 0.000 . 3.000 2.836 2.761 2.966 . 0 0 "[ . 1 . 2]" 2
15 1 36 SER H 1 39 ASP O 0.000 . 2.000 1.794 1.679 2.005 0.005 17 0 "[ . 1 . 2]" 2
16 1 36 SER N 1 39 ASP O 0.000 . 3.000 2.754 2.633 2.974 . 0 0 "[ . 1 . 2]" 2
17 1 36 SER O 1 39 ASP H 0.000 . 2.000 1.994 1.899 2.090 0.090 4 0 "[ . 1 . 2]" 2
18 1 36 SER O 1 39 ASP N 0.000 . 3.000 2.906 2.820 2.973 . 0 0 "[ . 1 . 2]" 2
19 1 34 SER O 1 41 TYR H 0.000 . 2.000 1.863 1.752 2.011 0.011 15 0 "[ . 1 . 2]" 2
20 1 34 SER O 1 41 TYR N 0.000 . 3.000 2.809 2.714 2.947 . 0 0 "[ . 1 . 2]" 2
21 1 4 CYS O 1 44 TYR H 0.000 . 2.000 1.790 1.710 1.860 . 0 0 "[ . 1 . 2]" 2
22 1 4 CYS O 1 44 TYR N 0.000 . 3.000 2.762 2.694 2.843 . 0 0 "[ . 1 . 2]" 2
23 1 32 TYR O 1 43 TYR H 0.000 . 2.000 1.819 1.738 1.972 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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