NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641892 |
6pip   |
30621 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pip
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 218
_Distance_constraint_stats_list.Viol_count 293
_Distance_constraint_stats_list.Viol_total 129.678
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0072
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0221
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TRP 0.977 0.068 19 0 "[ . 1 . 2]"
1 3 CYS 0.422 0.068 19 0 "[ . 1 . 2]"
1 4 PHE 0.167 0.039 7 0 "[ . 1 . 2]"
1 5 ARG 0.378 0.039 7 0 "[ . 1 . 2]"
1 6 VAL 0.745 0.059 9 0 "[ . 1 . 2]"
1 7 CYS 0.038 0.015 19 0 "[ . 1 . 2]"
1 8 TYR 2.068 0.079 5 0 "[ . 1 . 2]"
1 9 ARG 0.752 0.079 5 0 "[ . 1 . 2]"
1 10 GLY 0.365 0.052 12 0 "[ . 1 . 2]"
1 11 ILE 1.307 0.052 12 0 "[ . 1 . 2]"
1 12 CYS 1.031 0.056 13 0 "[ . 1 . 2]"
1 13 TYR 1.480 0.089 14 0 "[ . 1 . 2]"
1 14 ARG 0.129 0.032 9 0 "[ . 1 . 2]"
1 15 LYS 1.708 0.089 14 0 "[ . 1 . 2]"
1 16 CYS 0.655 0.059 9 0 "[ . 1 . 2]"
1 17 ARG 0.424 0.040 14 0 "[ . 1 . 2]"
1 18 GLY 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 1 LYS HA 1 1 LYS QG 2.760 . 3.720 3.065 2.435 3.388 . 0 0 "[ . 1 . 2]" 1
2 1 1 LYS QB 1 2 TRP H 3.000 . 4.200 3.704 3.101 3.962 . 0 0 "[ . 1 . 2]" 1
3 1 1 LYS HB2 1 2 TRP H 3.350 . 4.900 4.034 3.204 4.411 . 0 0 "[ . 1 . 2]" 1
4 1 1 LYS HB3 1 2 TRP H 3.350 . 4.900 4.374 4.133 4.498 . 0 0 "[ . 1 . 2]" 1
5 1 1 LYS QG 1 2 TRP H 3.130 . 4.460 3.552 2.571 4.385 . 0 0 "[ . 1 . 2]" 1
6 1 2 TRP H 1 2 TRP HB2 2.530 . 3.260 2.695 2.557 3.027 . 0 0 "[ . 1 . 2]" 1
7 1 2 TRP H 1 2 TRP HB3 2.530 . 3.260 2.604 2.480 2.760 . 0 0 "[ . 1 . 2]" 1
8 1 2 TRP H 1 2 TRP HD1 3.355 . 4.910 4.913 4.855 4.959 0.049 20 0 "[ . 1 . 2]" 1
9 1 2 TRP H 1 3 CYS H 3.230 . 4.660 4.318 4.135 4.464 . 0 0 "[ . 1 . 2]" 1
10 1 2 TRP H 1 16 CYS HA 3.650 . 5.500 4.694 4.467 5.078 . 0 0 "[ . 1 . 2]" 1
11 1 2 TRP H 1 16 CYS HB3 3.530 . 5.260 4.520 4.194 5.088 . 0 0 "[ . 1 . 2]" 1
12 1 2 TRP H 1 17 ARG H 2.935 . 4.070 3.402 3.171 3.624 . 0 0 "[ . 1 . 2]" 1
13 1 2 TRP H 1 17 ARG HB2 3.635 . 5.470 5.196 3.648 5.510 0.040 14 0 "[ . 1 . 2]" 1
14 1 2 TRP H 1 17 ARG QB 3.245 . 4.690 3.909 3.552 4.108 . 0 0 "[ . 1 . 2]" 1
15 1 2 TRP H 1 17 ARG HB3 3.635 . 5.470 4.182 3.851 5.089 . 0 0 "[ . 1 . 2]" 1
16 1 2 TRP H 1 18 GLY H 3.445 . 5.090 4.496 4.249 4.645 . 0 0 "[ . 1 . 2]" 1
17 1 2 TRP H 1 18 GLY HA2 3.640 . 5.480 4.621 4.361 4.790 . 0 0 "[ . 1 . 2]" 1
18 1 2 TRP H 1 18 GLY HA3 2.960 . 4.120 3.521 3.302 3.783 . 0 0 "[ . 1 . 2]" 1
19 1 2 TRP HA 1 2 TRP HD1 2.930 . 4.060 3.485 2.399 3.793 . 0 0 "[ . 1 . 2]" 1
20 1 2 TRP HA 1 3 CYS H 2.230 . 2.660 2.160 2.110 2.243 . 0 0 "[ . 1 . 2]" 1
21 1 2 TRP QB 1 3 CYS H 2.895 . 3.990 3.791 3.622 3.918 . 0 0 "[ . 1 . 2]" 1
22 1 2 TRP QB 1 17 ARG H 2.945 . 4.090 3.362 3.097 3.592 . 0 0 "[ . 1 . 2]" 1
23 1 2 TRP HB2 1 3 CYS H 3.260 . 4.720 4.393 4.264 4.506 . 0 0 "[ . 1 . 2]" 1
24 1 2 TRP HB2 1 17 ARG H 3.360 . 4.920 4.890 4.753 4.955 0.035 9 0 "[ . 1 . 2]" 1
25 1 2 TRP HB3 1 3 CYS H 3.260 . 4.720 4.146 3.893 4.397 . 0 0 "[ . 1 . 2]" 1
26 1 2 TRP HB3 1 17 ARG H 3.360 . 4.920 3.426 3.138 3.690 . 0 0 "[ . 1 . 2]" 1
27 1 2 TRP HD1 1 3 CYS H 3.175 . 4.550 3.142 2.460 3.355 . 0 0 "[ . 1 . 2]" 1
28 1 2 TRP HD1 1 3 CYS HA 3.550 . 5.300 3.614 3.347 4.720 . 0 0 "[ . 1 . 2]" 1
29 1 2 TRP HD1 1 3 CYS HB2 3.410 . 5.020 4.963 4.503 5.088 0.068 19 0 "[ . 1 . 2]" 1
30 1 2 TRP HD1 1 4 PHE HB3 3.230 . 4.660 2.664 2.258 3.858 . 0 0 "[ . 1 . 2]" 1
31 1 2 TRP HD1 1 4 PHE QD 3.210 . 4.620 2.153 1.886 4.084 . 0 0 "[ . 1 . 2]" 1
32 1 2 TRP HE1 1 4 PHE QD 3.195 . 4.590 3.831 3.218 4.023 . 0 0 "[ . 1 . 2]" 1
33 1 3 CYS H 1 3 CYS HB2 2.530 . 3.260 2.508 2.437 2.594 . 0 0 "[ . 1 . 2]" 1
34 1 3 CYS H 1 3 CYS HB3 2.885 . 3.970 3.689 3.659 3.744 . 0 0 "[ . 1 . 2]" 1
35 1 3 CYS H 1 4 PHE H 3.210 . 4.620 4.342 4.207 4.441 . 0 0 "[ . 1 . 2]" 1
36 1 3 CYS H 1 4 PHE QD 3.450 . 5.100 4.409 3.994 4.656 . 0 0 "[ . 1 . 2]" 1
37 1 3 CYS HA 1 4 PHE H 2.185 . 2.570 2.127 2.079 2.227 . 0 0 "[ . 1 . 2]" 1
38 1 3 CYS HA 1 4 PHE QD 2.790 . 3.780 3.241 2.701 3.806 0.026 12 0 "[ . 1 . 2]" 1
39 1 3 CYS HB3 1 4 PHE H 2.690 . 3.580 3.249 2.975 3.449 . 0 0 "[ . 1 . 2]" 1
40 1 3 CYS HB3 1 14 ARG HG2 3.130 . 4.460 2.708 1.957 3.776 . 0 0 "[ . 1 . 2]" 1
41 1 3 CYS HB3 1 14 ARG HG3 3.130 . 4.460 2.710 2.183 3.377 . 0 0 "[ . 1 . 2]" 1
42 1 4 PHE H 1 4 PHE HB3 2.720 . 3.640 3.353 3.259 3.437 . 0 0 "[ . 1 . 2]" 1
43 1 4 PHE H 1 4 PHE QD 2.755 . 3.710 2.650 2.282 3.147 . 0 0 "[ . 1 . 2]" 1
44 1 4 PHE H 1 17 ARG H 3.650 . 5.500 4.444 4.169 4.898 . 0 0 "[ . 1 . 2]" 1
45 1 4 PHE HA 1 6 VAL MG2 3.600 . 5.400 5.236 4.991 5.411 0.011 15 0 "[ . 1 . 2]" 1
46 1 4 PHE HB2 1 5 ARG H 2.300 . 2.800 2.435 2.185 2.707 . 0 0 "[ . 1 . 2]" 1
47 1 4 PHE QD 1 5 ARG H 3.000 . 4.200 3.565 3.112 3.932 . 0 0 "[ . 1 . 2]" 1
48 1 4 PHE QD 1 5 ARG HA 3.290 . 4.780 4.664 4.007 4.819 0.039 7 0 "[ . 1 . 2]" 1
49 1 4 PHE QD 1 6 VAL HA 3.330 . 4.860 4.078 3.790 4.299 . 0 0 "[ . 1 . 2]" 1
50 1 4 PHE QD 1 6 VAL MG2 2.650 . 3.500 2.783 2.144 3.236 . 0 0 "[ . 1 . 2]" 1
51 1 4 PHE QD 1 17 ARG H 3.325 . 4.850 3.758 3.253 4.294 . 0 0 "[ . 1 . 2]" 1
52 1 5 ARG H 1 5 ARG QB 2.455 . 3.110 2.292 2.225 2.385 . 0 0 "[ . 1 . 2]" 1
53 1 5 ARG H 1 5 ARG QG 3.145 . 4.490 3.981 3.937 4.030 . 0 0 "[ . 1 . 2]" 1
54 1 5 ARG HA 1 5 ARG HD2 3.650 . 5.500 4.624 4.312 4.859 . 0 0 "[ . 1 . 2]" 1
55 1 5 ARG HA 1 5 ARG QD 3.325 . 4.850 4.068 3.942 4.240 . 0 0 "[ . 1 . 2]" 1
56 1 5 ARG HA 1 5 ARG HD3 3.650 . 5.500 4.557 4.202 4.852 . 0 0 "[ . 1 . 2]" 1
57 1 5 ARG HA 1 5 ARG HG2 2.950 . 4.100 3.102 2.864 3.272 . 0 0 "[ . 1 . 2]" 1
58 1 5 ARG HA 1 5 ARG HG3 2.950 . 4.100 2.584 2.473 2.684 . 0 0 "[ . 1 . 2]" 1
59 1 5 ARG HA 1 6 VAL H 2.190 . 2.580 2.093 2.021 2.135 . 0 0 "[ . 1 . 2]" 1
60 1 5 ARG HA 1 13 TYR H 3.225 . 4.650 4.289 4.073 4.410 . 0 0 "[ . 1 . 2]" 1
61 1 5 ARG QB 1 5 ARG QG 2.010 . 2.220 2.087 2.081 2.091 . 0 0 "[ . 1 . 2]" 1
62 1 5 ARG QB 1 6 VAL H 3.060 . 4.320 3.732 3.638 3.799 . 0 0 "[ . 1 . 2]" 1
63 1 5 ARG HB2 1 12 CYS HB3 3.645 . 5.490 4.940 4.614 5.454 . 0 0 "[ . 1 . 2]" 1
64 1 5 ARG HB3 1 12 CYS HB3 3.645 . 5.490 4.972 4.522 5.476 . 0 0 "[ . 1 . 2]" 1
65 1 5 ARG HD2 1 6 VAL H 3.650 . 5.500 5.380 5.019 5.528 0.028 20 0 "[ . 1 . 2]" 1
66 1 5 ARG HD3 1 6 VAL H 3.650 . 5.500 5.448 5.255 5.538 0.038 7 0 "[ . 1 . 2]" 1
67 1 5 ARG QG 1 12 CYS HB3 2.775 . 3.750 2.374 2.098 2.675 . 0 0 "[ . 1 . 2]" 1
68 1 5 ARG HG2 1 6 VAL H 3.005 . 4.210 3.159 2.748 3.504 . 0 0 "[ . 1 . 2]" 1
69 1 5 ARG HG2 1 12 CYS HB3 3.060 . 4.320 2.746 2.261 3.254 . 0 0 "[ . 1 . 2]" 1
70 1 5 ARG HG3 1 6 VAL H 3.005 . 4.210 3.255 3.023 3.468 . 0 0 "[ . 1 . 2]" 1
71 1 5 ARG HG3 1 12 CYS HB3 3.060 . 4.320 2.684 2.227 3.254 . 0 0 "[ . 1 . 2]" 1
72 1 6 VAL H 1 6 VAL HB 2.645 . 3.490 2.613 2.541 2.669 . 0 0 "[ . 1 . 2]" 1
73 1 6 VAL H 1 6 VAL MG2 2.730 . 3.660 2.591 2.422 2.754 . 0 0 "[ . 1 . 2]" 1
74 1 6 VAL H 1 7 CYS H 3.085 . 4.370 4.273 4.139 4.385 0.015 19 0 "[ . 1 . 2]" 1
75 1 6 VAL H 1 12 CYS HA 3.370 . 4.940 4.254 4.139 4.363 . 0 0 "[ . 1 . 2]" 1
76 1 6 VAL H 1 12 CYS HB3 3.235 . 4.670 4.485 4.201 4.696 0.026 20 0 "[ . 1 . 2]" 1
77 1 6 VAL H 1 13 TYR H 2.560 . 3.320 2.894 2.775 3.014 . 0 0 "[ . 1 . 2]" 1
78 1 6 VAL H 1 13 TYR QD 3.230 . 4.660 4.347 4.069 4.567 . 0 0 "[ . 1 . 2]" 1
79 1 6 VAL HA 1 6 VAL MG2 2.575 . 3.350 2.451 2.396 2.520 . 0 0 "[ . 1 . 2]" 1
80 1 6 VAL HA 1 13 TYR H 3.460 . 5.120 4.752 4.646 4.875 . 0 0 "[ . 1 . 2]" 1
81 1 6 VAL HB 1 13 TYR H 3.010 . 4.220 3.473 3.162 3.728 . 0 0 "[ . 1 . 2]" 1
82 1 6 VAL HB 1 13 TYR QD 2.885 . 3.970 3.600 3.325 3.915 . 0 0 "[ . 1 . 2]" 1
83 1 6 VAL MG1 1 7 CYS H 2.735 . 3.670 2.783 2.607 3.026 . 0 0 "[ . 1 . 2]" 1
84 1 6 VAL MG2 1 13 TYR H 3.475 . 5.150 4.581 4.342 4.758 . 0 0 "[ . 1 . 2]" 1
85 1 6 VAL MG2 1 16 CYS H 3.615 . 5.430 5.424 5.258 5.489 0.059 9 0 "[ . 1 . 2]" 1
86 1 7 CYS H 1 7 CYS HB3 2.905 . 4.010 3.697 3.652 3.738 . 0 0 "[ . 1 . 2]" 1
87 1 7 CYS H 1 13 TYR H 3.530 . 5.260 4.909 4.835 4.996 . 0 0 "[ . 1 . 2]" 1
88 1 7 CYS HA 1 8 TYR H 2.190 . 2.580 2.037 2.003 2.068 . 0 0 "[ . 1 . 2]" 1
89 1 7 CYS HA 1 8 TYR HB2 3.330 . 4.860 4.466 4.335 4.659 . 0 0 "[ . 1 . 2]" 1
90 1 7 CYS HA 1 8 TYR HB3 3.490 . 5.180 4.352 4.271 4.435 . 0 0 "[ . 1 . 2]" 1
91 1 7 CYS HA 1 11 ILE H 3.515 . 5.230 4.482 4.357 4.616 . 0 0 "[ . 1 . 2]" 1
92 1 7 CYS HA 1 12 CYS HB3 3.250 . 4.700 3.753 3.701 3.789 . 0 0 "[ . 1 . 2]" 1
93 1 7 CYS HA 1 13 TYR H 2.730 . 3.660 3.492 3.369 3.619 . 0 0 "[ . 1 . 2]" 1
94 1 7 CYS HA 1 13 TYR QD 3.255 . 4.710 4.281 3.860 4.718 0.008 1 0 "[ . 1 . 2]" 1
95 1 7 CYS HB3 1 8 TYR H 2.725 . 3.650 3.373 3.214 3.444 . 0 0 "[ . 1 . 2]" 1
96 1 7 CYS HB3 1 10 GLY H 3.085 . 4.370 3.563 3.094 4.168 . 0 0 "[ . 1 . 2]" 1
97 1 7 CYS HB3 1 11 ILE H 3.380 . 4.960 4.606 4.262 4.973 0.013 18 0 "[ . 1 . 2]" 1
98 1 8 TYR H 1 8 TYR HB3 2.475 . 3.150 2.585 2.508 2.695 . 0 0 "[ . 1 . 2]" 1
99 1 8 TYR H 1 8 TYR QD 3.095 . 4.390 4.263 4.199 4.327 . 0 0 "[ . 1 . 2]" 1
100 1 8 TYR H 1 9 ARG HB2 3.565 . 5.330 5.161 4.931 5.339 0.009 4 0 "[ . 1 . 2]" 1
101 1 8 TYR H 1 10 GLY H 2.965 . 4.130 3.620 3.457 3.772 . 0 0 "[ . 1 . 2]" 1
102 1 8 TYR H 1 11 ILE H 2.600 . 3.400 3.110 2.980 3.246 . 0 0 "[ . 1 . 2]" 1
103 1 8 TYR H 1 11 ILE HB 3.090 . 4.380 3.114 3.010 3.218 . 0 0 "[ . 1 . 2]" 1
104 1 8 TYR H 1 11 ILE HG13 3.560 . 5.320 4.787 4.648 4.894 . 0 0 "[ . 1 . 2]" 1
105 1 8 TYR H 1 12 CYS HA 2.750 . 3.700 3.291 3.199 3.383 . 0 0 "[ . 1 . 2]" 1
106 1 8 TYR H 1 12 CYS HB3 3.635 . 5.470 5.485 5.446 5.517 0.047 13 0 "[ . 1 . 2]" 1
107 1 8 TYR H 1 13 TYR QD 3.360 . 4.920 4.014 3.522 4.559 . 0 0 "[ . 1 . 2]" 1
108 1 8 TYR HA 1 8 TYR QD 2.650 . 3.500 2.725 2.407 2.955 . 0 0 "[ . 1 . 2]" 1
109 1 8 TYR HA 1 8 TYR QE 3.510 . 5.220 4.659 4.536 4.745 . 0 0 "[ . 1 . 2]" 1
110 1 8 TYR HA 1 9 ARG H 2.360 . 2.920 2.143 2.100 2.189 . 0 0 "[ . 1 . 2]" 1
111 1 8 TYR HA 1 11 ILE H 3.445 . 5.090 4.550 4.448 4.654 . 0 0 "[ . 1 . 2]" 1
112 1 8 TYR HA 1 11 ILE MD 3.650 . 5.500 5.516 5.418 5.550 0.050 9 0 "[ . 1 . 2]" 1
113 1 8 TYR HB2 1 9 ARG H 3.410 . 5.020 4.409 4.328 4.516 . 0 0 "[ . 1 . 2]" 1
114 1 8 TYR HB3 1 9 ARG H 3.595 . 5.390 4.399 4.325 4.485 . 0 0 "[ . 1 . 2]" 1
115 1 8 TYR HB3 1 11 ILE H 3.160 . 4.520 4.225 4.088 4.382 . 0 0 "[ . 1 . 2]" 1
116 1 8 TYR HB3 1 11 ILE MD 2.865 . 3.930 3.837 3.636 3.943 0.013 3 0 "[ . 1 . 2]" 1
117 1 8 TYR HB3 1 12 CYS HA 3.540 . 5.280 5.264 5.137 5.336 0.056 13 0 "[ . 1 . 2]" 1
118 1 8 TYR QD 1 9 ARG H 3.010 . 4.220 3.884 3.457 4.210 . 0 0 "[ . 1 . 2]" 1
119 1 8 TYR QD 1 9 ARG HB2 2.945 . 4.090 3.523 2.849 3.924 . 0 0 "[ . 1 . 2]" 1
120 1 8 TYR QD 1 9 ARG HB3 3.575 . 5.350 5.025 4.491 5.285 . 0 0 "[ . 1 . 2]" 1
121 1 8 TYR QD 1 9 ARG HG2 3.175 . 4.550 4.579 4.499 4.629 0.079 5 0 "[ . 1 . 2]" 1
122 1 8 TYR QD 1 9 ARG QG 2.790 . 3.780 3.122 2.983 3.236 . 0 0 "[ . 1 . 2]" 1
123 1 8 TYR QD 1 9 ARG HG3 3.175 . 4.550 3.178 3.023 3.309 . 0 0 "[ . 1 . 2]" 1
124 1 8 TYR QD 1 10 GLY H 3.650 . 5.500 5.454 5.362 5.541 0.041 17 0 "[ . 1 . 2]" 1
125 1 8 TYR QD 1 11 ILE H 3.470 . 5.140 4.697 4.519 5.006 . 0 0 "[ . 1 . 2]" 1
126 1 8 TYR QD 1 11 ILE MD 2.870 . 3.940 2.721 2.369 3.061 . 0 0 "[ . 1 . 2]" 1
127 1 8 TYR QE 1 9 ARG HB2 3.115 . 4.430 4.256 3.909 4.451 0.021 18 0 "[ . 1 . 2]" 1
128 1 8 TYR QE 1 9 ARG QD 2.705 . 3.610 2.861 2.092 3.314 . 0 0 "[ . 1 . 2]" 1
129 1 8 TYR QE 1 9 ARG QG 3.140 . 4.480 3.184 3.003 3.310 . 0 0 "[ . 1 . 2]" 1
130 1 8 TYR QE 1 11 ILE MD 2.900 . 4.000 3.871 3.194 4.043 0.043 7 0 "[ . 1 . 2]" 1
131 1 9 ARG H 1 9 ARG HA 2.265 . 2.730 2.263 2.226 2.290 . 0 0 "[ . 1 . 2]" 1
132 1 9 ARG H 1 9 ARG HG2 2.885 . 3.970 3.438 3.309 3.721 . 0 0 "[ . 1 . 2]" 1
133 1 9 ARG H 1 9 ARG QG 2.605 . 3.410 2.847 2.690 2.938 . 0 0 "[ . 1 . 2]" 1
134 1 9 ARG H 1 9 ARG HG3 2.885 . 3.970 3.042 2.833 3.167 . 0 0 "[ . 1 . 2]" 1
135 1 9 ARG H 1 10 GLY H 2.690 . 3.580 2.630 2.566 2.784 . 0 0 "[ . 1 . 2]" 1
136 1 9 ARG H 1 11 ILE H 3.240 . 4.680 4.057 3.976 4.193 . 0 0 "[ . 1 . 2]" 1
137 1 9 ARG HA 1 9 ARG QG 2.735 . 3.670 2.460 2.366 2.539 . 0 0 "[ . 1 . 2]" 1
138 1 9 ARG HA 1 10 GLY H 2.540 . 3.280 2.918 2.815 3.011 . 0 0 "[ . 1 . 2]" 1
139 1 9 ARG HA 1 11 ILE H 3.355 . 4.910 4.294 4.221 4.353 . 0 0 "[ . 1 . 2]" 1
140 1 9 ARG HB2 1 11 ILE MD 2.555 . 3.310 2.913 2.405 3.308 . 0 0 "[ . 1 . 2]" 1
141 1 9 ARG HB3 1 10 GLY H 3.285 . 4.770 4.438 4.383 4.477 . 0 0 "[ . 1 . 2]" 1
142 1 9 ARG HB3 1 11 ILE H 3.360 . 4.920 4.476 4.177 4.764 . 0 0 "[ . 1 . 2]" 1
143 1 9 ARG QD 1 11 ILE MD 2.950 . 4.100 3.603 2.746 4.141 0.041 17 0 "[ . 1 . 2]" 1
144 1 10 GLY H 1 10 GLY HA2 2.375 . 2.950 2.384 2.353 2.424 . 0 0 "[ . 1 . 2]" 1
145 1 10 GLY H 1 11 ILE H 2.600 . 3.400 2.487 2.392 2.639 . 0 0 "[ . 1 . 2]" 1
146 1 10 GLY HA3 1 11 ILE HG13 2.875 . 3.950 3.955 3.895 4.002 0.052 12 0 "[ . 1 . 2]" 1
147 1 11 ILE H 1 11 ILE HB 2.495 . 3.190 2.522 2.447 2.578 . 0 0 "[ . 1 . 2]" 1
148 1 11 ILE H 1 11 ILE HG12 2.905 . 4.010 3.513 3.445 3.614 . 0 0 "[ . 1 . 2]" 1
149 1 11 ILE H 1 11 ILE HG13 2.790 . 3.780 2.152 2.055 2.275 . 0 0 "[ . 1 . 2]" 1
150 1 11 ILE H 1 11 ILE MG 2.975 . 4.150 3.764 3.739 3.788 . 0 0 "[ . 1 . 2]" 1
151 1 11 ILE H 1 12 CYS H 3.255 . 4.710 4.197 4.089 4.295 . 0 0 "[ . 1 . 2]" 1
152 1 11 ILE HA 1 11 ILE MD 2.900 . 4.000 3.920 3.892 3.960 . 0 0 "[ . 1 . 2]" 1
153 1 11 ILE HA 1 11 ILE HG12 2.915 . 4.030 2.700 2.645 2.761 . 0 0 "[ . 1 . 2]" 1
154 1 11 ILE HA 1 11 ILE HG13 2.970 . 4.140 3.019 2.984 3.061 . 0 0 "[ . 1 . 2]" 1
155 1 11 ILE HA 1 11 ILE MG 2.680 . 3.560 2.360 2.307 2.412 . 0 0 "[ . 1 . 2]" 1
156 1 11 ILE HA 1 12 CYS HB2 3.390 . 4.980 4.701 4.645 4.744 . 0 0 "[ . 1 . 2]" 1
157 1 11 ILE HA 1 13 TYR QD 3.500 . 5.200 4.797 4.441 5.081 . 0 0 "[ . 1 . 2]" 1
158 1 11 ILE HB 1 11 ILE MD 2.760 . 3.720 2.364 2.335 2.395 . 0 0 "[ . 1 . 2]" 1
159 1 11 ILE HB 1 12 CYS H 3.130 . 4.460 4.316 4.223 4.376 . 0 0 "[ . 1 . 2]" 1
160 1 11 ILE HG12 1 12 CYS H 3.525 . 5.250 4.821 4.720 4.904 . 0 0 "[ . 1 . 2]" 1
161 1 11 ILE HG13 1 12 CYS H 3.415 . 5.030 5.045 5.029 5.061 0.031 13 0 "[ . 1 . 2]" 1
162 1 11 ILE MG 1 12 CYS H 2.660 . 3.520 3.220 3.061 3.366 . 0 0 "[ . 1 . 2]" 1
163 1 11 ILE MG 1 12 CYS HA 3.300 . 4.800 3.957 3.797 4.130 . 0 0 "[ . 1 . 2]" 1
164 1 11 ILE MG 1 13 TYR H 3.630 . 5.460 4.224 3.785 4.576 . 0 0 "[ . 1 . 2]" 1
165 1 11 ILE MG 1 13 TYR QD 2.465 . 3.130 2.290 1.993 2.703 . 0 0 "[ . 1 . 2]" 1
166 1 12 CYS H 1 12 CYS HB2 2.495 . 3.190 2.555 2.513 2.609 . 0 0 "[ . 1 . 2]" 1
167 1 12 CYS H 1 12 CYS HB3 2.825 . 3.850 3.682 3.647 3.714 . 0 0 "[ . 1 . 2]" 1
168 1 12 CYS HA 1 13 TYR H 2.195 . 2.590 2.115 2.074 2.151 . 0 0 "[ . 1 . 2]" 1
169 1 12 CYS HA 1 13 TYR QD 2.840 . 3.880 3.468 2.982 3.748 . 0 0 "[ . 1 . 2]" 1
170 1 12 CYS HB3 1 13 TYR H 2.610 . 3.420 3.309 3.167 3.448 0.028 6 0 "[ . 1 . 2]" 1
171 1 13 TYR H 1 13 TYR HB2 2.925 . 4.050 3.799 3.747 3.840 . 0 0 "[ . 1 . 2]" 1
172 1 13 TYR H 1 13 TYR HB3 2.820 . 3.840 3.315 3.191 3.497 . 0 0 "[ . 1 . 2]" 1
173 1 13 TYR H 1 13 TYR QD 2.695 . 3.590 2.826 2.497 3.154 . 0 0 "[ . 1 . 2]" 1
174 1 13 TYR H 1 15 LYS H 3.405 . 5.010 5.060 5.025 5.098 0.088 4 0 "[ . 1 . 2]" 1
175 1 13 TYR HB2 1 14 ARG H 2.440 . 3.080 2.621 2.235 2.866 . 0 0 "[ . 1 . 2]" 1
176 1 13 TYR QD 1 14 ARG H 3.025 . 4.250 3.799 3.243 4.260 0.010 1 0 "[ . 1 . 2]" 1
177 1 13 TYR QD 1 15 LYS HA 3.105 . 4.410 3.240 2.839 3.518 . 0 0 "[ . 1 . 2]" 1
178 1 13 TYR QD 1 15 LYS HB2 3.040 . 4.280 2.616 1.948 3.020 . 0 0 "[ . 1 . 2]" 1
179 1 13 TYR QD 1 15 LYS QB 2.700 . 3.600 2.590 1.940 2.966 . 0 0 "[ . 1 . 2]" 1
180 1 13 TYR QD 1 15 LYS HB3 3.040 . 4.280 4.191 3.556 4.325 0.045 9 0 "[ . 1 . 2]" 1
181 1 13 TYR QD 1 15 LYS HD2 3.650 . 5.500 4.391 3.762 5.506 0.006 7 0 "[ . 1 . 2]" 1
182 1 13 TYR QD 1 15 LYS QD 3.280 . 4.760 3.898 2.865 4.849 0.089 14 0 "[ . 1 . 2]" 1
183 1 13 TYR QD 1 15 LYS HD3 3.650 . 5.500 4.649 2.970 5.569 0.069 1 0 "[ . 1 . 2]" 1
184 1 13 TYR QD 1 16 CYS H 3.650 . 5.500 5.297 4.699 5.514 0.014 1 0 "[ . 1 . 2]" 1
185 1 14 ARG H 1 14 ARG HB2 2.435 . 3.070 2.684 2.486 2.822 . 0 0 "[ . 1 . 2]" 1
186 1 14 ARG H 1 14 ARG HB3 2.435 . 3.070 2.476 2.271 2.764 . 0 0 "[ . 1 . 2]" 1
187 1 14 ARG H 1 14 ARG HG2 3.285 . 4.770 4.429 4.236 4.699 . 0 0 "[ . 1 . 2]" 1
188 1 14 ARG H 1 14 ARG HG3 3.285 . 4.770 4.532 4.438 4.582 . 0 0 "[ . 1 . 2]" 1
189 1 14 ARG HA 1 15 LYS H 2.545 . 3.290 2.125 2.061 2.178 . 0 0 "[ . 1 . 2]" 1
190 1 14 ARG QB 1 14 ARG QD 2.545 . 3.290 2.188 2.052 2.339 . 0 0 "[ . 1 . 2]" 1
191 1 14 ARG QB 1 14 ARG QG 2.055 . 2.310 2.069 1.999 2.092 . 0 0 "[ . 1 . 2]" 1
192 1 14 ARG QD 1 15 LYS H 3.570 . 5.340 4.955 3.352 5.372 0.032 9 0 "[ . 1 . 2]" 1
193 1 15 LYS H 1 15 LYS HB2 2.760 . 3.720 2.750 2.541 2.915 . 0 0 "[ . 1 . 2]" 1
194 1 15 LYS H 1 15 LYS QB 2.485 . 3.170 2.321 2.234 2.386 . 0 0 "[ . 1 . 2]" 1
195 1 15 LYS H 1 15 LYS HB3 2.760 . 3.720 2.512 2.356 2.670 . 0 0 "[ . 1 . 2]" 1
196 1 15 LYS HA 1 15 LYS HD2 3.650 . 5.500 3.462 2.013 4.697 . 0 0 "[ . 1 . 2]" 1
197 1 15 LYS HA 1 15 LYS QD 3.225 . 4.650 3.133 1.986 4.238 . 0 0 "[ . 1 . 2]" 1
198 1 15 LYS HA 1 15 LYS HD3 3.650 . 5.500 3.848 2.260 4.823 . 0 0 "[ . 1 . 2]" 1
199 1 15 LYS HA 1 16 CYS H 2.225 . 2.650 2.154 2.031 2.284 . 0 0 "[ . 1 . 2]" 1
200 1 15 LYS QB 1 16 CYS H 2.730 . 3.660 3.651 3.577 3.717 0.057 9 0 "[ . 1 . 2]" 1
201 1 15 LYS HB2 1 16 CYS H 3.065 . 4.330 4.171 4.099 4.301 . 0 0 "[ . 1 . 2]" 1
202 1 15 LYS HB3 1 16 CYS H 3.065 . 4.330 4.039 3.891 4.212 . 0 0 "[ . 1 . 2]" 1
203 1 15 LYS QG 1 16 CYS H 3.100 . 4.400 2.788 2.502 3.323 . 0 0 "[ . 1 . 2]" 1
204 1 16 CYS HA 1 17 ARG H 2.215 . 2.630 2.075 2.018 2.136 . 0 0 "[ . 1 . 2]" 1
205 1 16 CYS HB3 1 17 ARG H 2.735 . 3.670 3.323 2.926 3.613 . 0 0 "[ . 1 . 2]" 1
206 1 17 ARG H 1 17 ARG HB2 2.770 . 3.740 2.861 2.587 3.106 . 0 0 "[ . 1 . 2]" 1
207 1 17 ARG H 1 17 ARG HB3 2.770 . 3.740 2.721 2.368 3.764 0.024 18 0 "[ . 1 . 2]" 1
208 1 17 ARG H 1 17 ARG HG2 3.420 . 5.040 4.357 2.908 4.825 . 0 0 "[ . 1 . 2]" 1
209 1 17 ARG H 1 17 ARG QG 3.040 . 4.280 3.858 2.778 4.192 . 0 0 "[ . 1 . 2]" 1
210 1 17 ARG H 1 17 ARG HG3 3.420 . 5.040 4.401 2.844 4.820 . 0 0 "[ . 1 . 2]" 1
211 1 17 ARG H 1 18 GLY H 3.275 . 4.750 3.989 3.692 4.199 . 0 0 "[ . 1 . 2]" 1
212 1 17 ARG HA 1 17 ARG HG2 3.020 . 4.240 3.152 2.492 3.823 . 0 0 "[ . 1 . 2]" 1
213 1 17 ARG HA 1 17 ARG HG3 3.020 . 4.240 2.951 2.491 3.840 . 0 0 "[ . 1 . 2]" 1
214 1 17 ARG HA 1 18 GLY H 2.310 . 2.820 2.166 2.074 2.273 . 0 0 "[ . 1 . 2]" 1
215 1 17 ARG QB 1 17 ARG HE 3.380 . 4.960 3.119 1.772 4.010 0.028 18 0 "[ . 1 . 2]" 1
216 1 17 ARG HB2 1 18 GLY H 3.320 . 4.840 4.457 4.306 4.559 . 0 0 "[ . 1 . 2]" 1
217 1 17 ARG HB3 1 18 GLY H 3.320 . 4.840 4.282 3.674 4.456 . 0 0 "[ . 1 . 2]" 1
218 1 18 GLY H 1 18 GLY HA2 2.330 . 2.860 2.289 2.261 2.321 . 0 0 "[ . 1 . 2]" 1
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