NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641746 |
6pi2   |
30617 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pi2
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 154
_Distance_constraint_stats_list.Viol_count 219
_Distance_constraint_stats_list.Viol_total 126.020
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0089
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0288
_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 2 TRP 0.355 0.091 11 0 "[ . 1 . 2]"
1 3 CYS 0.750 0.062 12 0 "[ . 1 . 2]"
1 4 PHE 1.819 0.080 6 0 "[ . 1 . 2]"
1 5 ARG 0.327 0.069 4 0 "[ . 1 . 2]"
1 6 VAL 1.386 0.080 6 0 "[ . 1 . 2]"
1 7 CYS 0.002 0.002 4 0 "[ . 1 . 2]"
1 8 TYR 1.801 0.072 19 0 "[ . 1 . 2]"
1 9 ARG 0.321 0.061 3 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ILE 2.011 0.070 8 0 "[ . 1 . 2]"
1 12 CYS 1.214 0.072 19 0 "[ . 1 . 2]"
1 13 TYR 1.180 0.059 5 0 "[ . 1 . 2]"
1 14 ARG 0.258 0.052 18 0 "[ . 1 . 2]"
1 15 LYS 0.272 0.059 5 0 "[ . 1 . 2]"
1 16 CYS 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 2 TRP HA 1 2 TRP HD1 3.005 . 4.210 3.325 2.497 4.301 0.091 11 0 "[ . 1 . 2]" 1
2 1 2 TRP QB 1 2 TRP HD1 2.565 . 3.330 2.685 2.473 2.883 . 0 0 "[ . 1 . 2]" 1
3 1 3 CYS HA 1 4 PHE H 2.210 . 2.620 2.206 2.094 2.507 . 0 0 "[ . 1 . 2]" 1
4 1 3 CYS HA 1 4 PHE HB3 3.075 . 4.350 4.388 4.350 4.412 0.062 12 0 "[ . 1 . 2]" 1
5 1 3 CYS HA 1 4 PHE QD 2.845 . 3.890 3.411 3.115 3.756 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS QB 1 4 PHE H 2.540 . 3.280 2.817 2.200 3.172 . 0 0 "[ . 1 . 2]" 1
7 1 3 CYS QB 1 14 ARG QG 2.635 . 3.470 2.333 1.924 3.454 . 0 0 "[ . 1 . 2]" 1
8 1 4 PHE H 1 4 PHE HB3 2.545 . 3.290 3.194 3.000 3.314 0.024 16 0 "[ . 1 . 2]" 1
9 1 4 PHE H 1 4 PHE QD 2.775 . 3.750 2.861 2.538 3.096 . 0 0 "[ . 1 . 2]" 1
10 1 4 PHE HA 1 4 PHE HB2 2.360 . 2.920 2.506 2.468 2.536 . 0 0 "[ . 1 . 2]" 1
11 1 4 PHE HB2 1 5 ARG H 2.455 . 3.110 2.712 2.468 3.046 . 0 0 "[ . 1 . 2]" 1
12 1 4 PHE HB2 1 5 ARG HA 3.390 . 4.980 4.744 4.502 4.982 0.002 9 0 "[ . 1 . 2]" 1
13 1 4 PHE QD 1 6 VAL HB 3.330 . 4.860 4.548 4.380 4.792 . 0 0 "[ . 1 . 2]" 1
14 1 4 PHE QD 1 6 VAL MG2 2.710 . 3.620 2.068 1.934 2.299 . 0 0 "[ . 1 . 2]" 1
15 1 4 PHE QE 1 6 VAL HB 3.050 . 4.300 4.352 4.327 4.380 0.080 6 0 "[ . 1 . 2]" 1
16 1 4 PHE QE 1 6 VAL MG2 2.625 . 3.450 2.061 1.960 2.179 . 0 0 "[ . 1 . 2]" 1
17 1 4 PHE QE 1 15 LYS HB2 3.095 . 4.390 3.695 2.942 4.252 . 0 0 "[ . 1 . 2]" 1
18 1 4 PHE QE 1 15 LYS QB 2.805 . 3.810 2.771 2.411 3.106 . 0 0 "[ . 1 . 2]" 1
19 1 4 PHE QE 1 15 LYS HB3 3.095 . 4.390 3.009 2.440 3.696 . 0 0 "[ . 1 . 2]" 1
20 1 4 PHE QE 1 15 LYS QD 2.920 . 4.040 2.372 2.049 2.809 . 0 0 "[ . 1 . 2]" 1
21 1 5 ARG H 1 5 ARG HB2 2.625 . 3.450 2.738 2.536 2.888 . 0 0 "[ . 1 . 2]" 1
22 1 5 ARG H 1 5 ARG HB3 2.630 . 3.460 2.644 2.397 2.840 . 0 0 "[ . 1 . 2]" 1
23 1 5 ARG H 1 5 ARG HD2 3.650 . 5.500 4.998 4.793 5.149 . 0 0 "[ . 1 . 2]" 1
24 1 5 ARG H 1 5 ARG HD3 3.650 . 5.500 5.128 4.780 5.363 . 0 0 "[ . 1 . 2]" 1
25 1 5 ARG HA 1 5 ARG HD2 3.650 . 5.500 4.319 4.154 4.414 . 0 0 "[ . 1 . 2]" 1
26 1 5 ARG HA 1 5 ARG QD 3.260 . 4.720 3.981 3.885 4.031 . 0 0 "[ . 1 . 2]" 1
27 1 5 ARG HA 1 5 ARG HD3 3.650 . 5.500 4.665 4.639 4.689 . 0 0 "[ . 1 . 2]" 1
28 1 5 ARG HA 1 5 ARG QG 2.700 . 3.600 2.393 2.298 2.546 . 0 0 "[ . 1 . 2]" 1
29 1 5 ARG HA 1 6 VAL H 2.155 . 2.510 2.122 2.054 2.170 . 0 0 "[ . 1 . 2]" 1
30 1 5 ARG HA 1 6 VAL MG2 3.180 . 4.560 3.651 3.451 3.819 . 0 0 "[ . 1 . 2]" 1
31 1 5 ARG HA 1 13 TYR H 3.325 . 4.850 4.453 4.153 4.695 . 0 0 "[ . 1 . 2]" 1
32 1 5 ARG HA 1 15 LYS H 2.925 . 4.050 3.057 2.749 3.445 . 0 0 "[ . 1 . 2]" 1
33 1 5 ARG HB2 1 6 VAL H 3.085 . 4.370 4.334 4.241 4.390 0.020 17 0 "[ . 1 . 2]" 1
34 1 5 ARG HB3 1 5 ARG QD 2.710 . 3.620 2.396 2.287 2.527 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG HB3 1 5 ARG QG 2.140 . 2.480 2.331 2.276 2.355 . 0 0 "[ . 1 . 2]" 1
36 1 5 ARG HB3 1 12 CYS HB3 3.280 . 4.760 4.552 4.017 4.829 0.069 4 0 "[ . 1 . 2]" 1
37 1 5 ARG QG 1 12 CYS HB3 2.795 . 3.790 2.310 2.090 2.462 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG QG 1 13 TYR H 3.185 . 4.570 3.364 3.070 3.794 . 0 0 "[ . 1 . 2]" 1
39 1 5 ARG HG2 1 6 VAL H 2.915 . 4.030 3.176 2.810 3.685 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG HG3 1 6 VAL H 2.915 . 4.030 3.448 3.075 3.746 . 0 0 "[ . 1 . 2]" 1
41 1 6 VAL H 1 6 VAL HB 2.565 . 3.330 2.588 2.480 2.694 . 0 0 "[ . 1 . 2]" 1
42 1 6 VAL H 1 6 VAL MG2 2.720 . 3.640 2.664 2.495 2.827 . 0 0 "[ . 1 . 2]" 1
43 1 6 VAL H 1 12 CYS HA 3.230 . 4.660 4.385 4.276 4.489 . 0 0 "[ . 1 . 2]" 1
44 1 6 VAL H 1 12 CYS HB3 3.220 . 4.640 4.623 4.454 4.689 0.049 20 0 "[ . 1 . 2]" 1
45 1 6 VAL H 1 13 TYR H 2.575 . 3.350 3.078 2.965 3.214 . 0 0 "[ . 1 . 2]" 1
46 1 6 VAL H 1 13 TYR QD 3.340 . 4.880 4.089 3.835 4.327 . 0 0 "[ . 1 . 2]" 1
47 1 6 VAL HB 1 13 TYR H 3.080 . 4.360 3.814 3.507 4.132 . 0 0 "[ . 1 . 2]" 1
48 1 6 VAL HB 1 13 TYR QD 3.235 . 4.670 3.719 3.380 4.125 . 0 0 "[ . 1 . 2]" 1
49 1 6 VAL HB 1 13 TYR QE 3.090 . 4.380 3.037 2.502 3.475 . 0 0 "[ . 1 . 2]" 1
50 1 6 VAL MG1 1 8 TYR H 3.410 . 5.020 4.074 3.811 4.342 . 0 0 "[ . 1 . 2]" 1
51 1 6 VAL MG1 1 12 CYS HA 3.385 . 4.970 4.669 4.437 4.845 . 0 0 "[ . 1 . 2]" 1
52 1 6 VAL MG2 1 15 LYS H 3.060 . 4.320 3.779 3.248 4.081 . 0 0 "[ . 1 . 2]" 1
53 1 6 VAL MG2 1 15 LYS QD 3.190 . 4.580 2.805 2.017 3.396 . 0 0 "[ . 1 . 2]" 1
54 1 7 CYS HA 1 8 TYR H 2.240 . 2.680 2.066 2.049 2.089 . 0 0 "[ . 1 . 2]" 1
55 1 7 CYS HA 1 8 TYR HB2 3.345 . 4.890 4.436 4.323 4.561 . 0 0 "[ . 1 . 2]" 1
56 1 7 CYS HA 1 8 TYR HB3 3.510 . 5.220 4.365 4.304 4.429 . 0 0 "[ . 1 . 2]" 1
57 1 7 CYS HA 1 11 ILE H 3.570 . 5.340 4.671 4.553 4.779 . 0 0 "[ . 1 . 2]" 1
58 1 7 CYS HA 1 13 TYR H 2.765 . 3.730 3.417 3.216 3.552 . 0 0 "[ . 1 . 2]" 1
59 1 7 CYS HA 1 13 TYR QD 3.255 . 4.710 4.370 4.051 4.712 0.002 4 0 "[ . 1 . 2]" 1
60 1 7 CYS HB3 1 8 TYR H 2.770 . 3.740 3.212 3.114 3.256 . 0 0 "[ . 1 . 2]" 1
61 1 7 CYS HB3 1 11 ILE H 3.515 . 5.230 4.713 4.520 4.942 . 0 0 "[ . 1 . 2]" 1
62 1 8 TYR H 1 8 TYR HB3 2.500 . 3.200 2.569 2.509 2.656 . 0 0 "[ . 1 . 2]" 1
63 1 8 TYR H 1 8 TYR QD 3.170 . 4.540 4.254 4.195 4.290 . 0 0 "[ . 1 . 2]" 1
64 1 8 TYR H 1 11 ILE H 2.670 . 3.540 3.168 3.081 3.288 . 0 0 "[ . 1 . 2]" 1
65 1 8 TYR H 1 11 ILE HB 3.205 . 4.610 3.223 3.106 3.312 . 0 0 "[ . 1 . 2]" 1
66 1 8 TYR H 1 11 ILE MD 3.555 . 5.310 4.297 4.254 4.409 . 0 0 "[ . 1 . 2]" 1
67 1 8 TYR H 1 12 CYS HA 2.870 . 3.940 3.292 3.169 3.344 . 0 0 "[ . 1 . 2]" 1
68 1 8 TYR H 1 13 TYR QD 3.400 . 5.000 4.192 3.857 4.719 . 0 0 "[ . 1 . 2]" 1
69 1 8 TYR H 1 13 TYR QE 3.385 . 4.970 3.916 3.329 4.553 . 0 0 "[ . 1 . 2]" 1
70 1 8 TYR HA 1 8 TYR HB2 2.315 . 2.830 2.466 2.417 2.499 . 0 0 "[ . 1 . 2]" 1
71 1 8 TYR HA 1 8 TYR QD 2.530 . 3.260 2.738 2.384 2.934 . 0 0 "[ . 1 . 2]" 1
72 1 8 TYR HB2 1 13 TYR QE 2.990 . 4.180 2.899 2.273 3.631 . 0 0 "[ . 1 . 2]" 1
73 1 8 TYR HB3 1 11 ILE H 3.075 . 4.350 3.970 3.874 4.069 . 0 0 "[ . 1 . 2]" 1
74 1 8 TYR HB3 1 11 ILE MD 2.760 . 3.720 3.760 3.741 3.778 0.058 7 0 "[ . 1 . 2]" 1
75 1 8 TYR HB3 1 11 ILE MG 2.915 . 4.030 3.742 3.545 4.044 0.014 5 0 "[ . 1 . 2]" 1
76 1 8 TYR HB3 1 12 CYS HA 3.510 . 5.220 5.228 5.066 5.292 0.072 19 0 "[ . 1 . 2]" 1
77 1 8 TYR HB3 1 13 TYR QE 3.065 . 4.330 2.809 2.091 3.438 . 0 0 "[ . 1 . 2]" 1
78 1 8 TYR QD 1 9 ARG QB 2.865 . 3.930 3.359 2.948 3.934 0.004 11 0 "[ . 1 . 2]" 1
79 1 8 TYR QD 1 9 ARG HG2 3.235 . 4.670 3.925 3.135 4.731 0.061 3 0 "[ . 1 . 2]" 1
80 1 8 TYR QD 1 9 ARG QG 2.825 . 3.850 3.313 2.996 3.638 . 0 0 "[ . 1 . 2]" 1
81 1 8 TYR QD 1 9 ARG HG3 3.235 . 4.670 3.916 3.212 4.699 0.029 9 0 "[ . 1 . 2]" 1
82 1 8 TYR QD 1 11 ILE MD 2.945 . 4.090 2.848 2.666 3.095 . 0 0 "[ . 1 . 2]" 1
83 1 8 TYR QE 1 9 ARG QB 3.095 . 4.390 3.916 3.589 4.361 . 0 0 "[ . 1 . 2]" 1
84 1 8 TYR QE 1 9 ARG QG 3.310 . 4.820 3.248 2.894 3.525 . 0 0 "[ . 1 . 2]" 1
85 1 8 TYR QE 1 11 ILE MD 2.990 . 4.180 4.093 3.817 4.250 0.070 8 0 "[ . 1 . 2]" 1
86 1 9 ARG HA 1 9 ARG QG 2.690 . 3.580 2.788 2.365 3.132 . 0 0 "[ . 1 . 2]" 1
87 1 9 ARG HA 1 10 GLY H 2.685 . 3.570 2.936 2.716 3.013 . 0 0 "[ . 1 . 2]" 1
88 1 9 ARG QB 1 10 GLY H 3.105 . 4.410 3.750 3.695 3.884 . 0 0 "[ . 1 . 2]" 1
89 1 9 ARG QB 1 11 ILE MD 2.415 . 3.030 2.572 2.079 3.054 0.024 9 0 "[ . 1 . 2]" 1
90 1 10 GLY H 1 11 ILE H 2.765 . 3.730 2.570 2.458 2.752 . 0 0 "[ . 1 . 2]" 1
91 1 11 ILE H 1 11 ILE HB 2.460 . 3.120 2.524 2.498 2.584 . 0 0 "[ . 1 . 2]" 1
92 1 11 ILE H 1 11 ILE HG12 2.890 . 3.980 4.003 3.987 4.019 0.039 2 0 "[ . 1 . 2]" 1
93 1 11 ILE H 1 11 ILE QG 2.595 . 3.390 3.278 3.205 3.373 . 0 0 "[ . 1 . 2]" 1
94 1 11 ILE H 1 11 ILE HG13 2.890 . 3.980 3.481 3.370 3.624 . 0 0 "[ . 1 . 2]" 1
95 1 11 ILE H 1 11 ILE MG 2.975 . 4.150 3.792 3.776 3.815 . 0 0 "[ . 1 . 2]" 1
96 1 11 ILE H 1 12 CYS H 3.330 . 4.860 4.230 4.134 4.332 . 0 0 "[ . 1 . 2]" 1
97 1 11 ILE HA 1 11 ILE MD 2.645 . 3.490 3.180 3.076 3.300 . 0 0 "[ . 1 . 2]" 1
98 1 11 ILE HA 1 11 ILE QG 2.725 . 3.650 2.507 2.472 2.532 . 0 0 "[ . 1 . 2]" 1
99 1 11 ILE HA 1 11 ILE MG 2.425 . 3.050 2.471 2.442 2.501 . 0 0 "[ . 1 . 2]" 1
100 1 11 ILE HA 1 12 CYS H 2.230 . 2.660 2.157 2.116 2.190 . 0 0 "[ . 1 . 2]" 1
101 1 11 ILE HB 1 11 ILE MD 2.670 . 3.540 2.364 2.330 2.403 . 0 0 "[ . 1 . 2]" 1
102 1 11 ILE HB 1 12 CYS H 3.280 . 4.760 4.388 4.310 4.425 . 0 0 "[ . 1 . 2]" 1
103 1 11 ILE HB 1 13 TYR QD 3.380 . 4.960 3.716 3.133 4.183 . 0 0 "[ . 1 . 2]" 1
104 1 11 ILE HB 1 13 TYR QE 3.125 . 4.450 4.124 3.535 4.469 0.019 2 0 "[ . 1 . 2]" 1
105 1 11 ILE QG 1 11 ILE MG 2.585 . 3.370 2.080 2.071 2.089 . 0 0 "[ . 1 . 2]" 1
106 1 11 ILE MG 1 12 CYS H 2.705 . 3.610 3.210 3.019 3.319 . 0 0 "[ . 1 . 2]" 1
107 1 11 ILE MG 1 12 CYS HA 3.095 . 4.390 3.743 3.573 3.816 . 0 0 "[ . 1 . 2]" 1
108 1 11 ILE MG 1 13 TYR H 3.280 . 4.760 3.847 3.509 4.237 . 0 0 "[ . 1 . 2]" 1
109 1 11 ILE MG 1 13 TYR HA 3.560 . 5.320 4.394 4.104 4.822 . 0 0 "[ . 1 . 2]" 1
110 1 11 ILE MG 1 13 TYR QB 3.085 . 4.370 2.991 2.621 3.416 . 0 0 "[ . 1 . 2]" 1
111 1 11 ILE MG 1 13 TYR QD 2.660 . 3.520 2.040 1.889 2.296 . 0 0 "[ . 1 . 2]" 1
112 1 11 ILE MG 1 13 TYR QE 2.675 . 3.550 3.549 3.267 3.596 0.046 7 0 "[ . 1 . 2]" 1
113 1 12 CYS H 1 12 CYS HB2 2.630 . 3.460 2.562 2.504 2.610 . 0 0 "[ . 1 . 2]" 1
114 1 12 CYS H 1 12 CYS HB3 2.945 . 4.090 3.689 3.651 3.732 . 0 0 "[ . 1 . 2]" 1
115 1 12 CYS H 1 13 TYR QD 3.445 . 5.090 4.708 4.407 4.821 . 0 0 "[ . 1 . 2]" 1
116 1 12 CYS HA 1 13 TYR H 2.195 . 2.590 2.079 2.027 2.140 . 0 0 "[ . 1 . 2]" 1
117 1 12 CYS HA 1 13 TYR QD 2.905 . 4.010 3.623 3.385 3.901 . 0 0 "[ . 1 . 2]" 1
118 1 12 CYS HB3 1 13 TYR H 2.620 . 3.440 3.365 3.069 3.481 0.041 6 0 "[ . 1 . 2]" 1
119 1 13 TYR H 1 13 TYR HB2 2.850 . 3.900 3.774 3.718 3.848 . 0 0 "[ . 1 . 2]" 1
120 1 13 TYR H 1 13 TYR QB 2.565 . 3.330 3.062 2.998 3.150 . 0 0 "[ . 1 . 2]" 1
121 1 13 TYR H 1 13 TYR HB3 2.850 . 3.900 3.239 3.152 3.348 . 0 0 "[ . 1 . 2]" 1
122 1 13 TYR H 1 13 TYR QD 2.685 . 3.570 2.808 2.552 3.017 . 0 0 "[ . 1 . 2]" 1
123 1 13 TYR H 1 14 ARG H 3.315 . 4.830 4.392 4.326 4.436 . 0 0 "[ . 1 . 2]" 1
124 1 13 TYR HA 1 13 TYR QD 2.845 . 3.890 3.756 3.741 3.780 . 0 0 "[ . 1 . 2]" 1
125 1 13 TYR QD 1 14 ARG H 3.520 . 5.240 3.796 3.470 4.087 . 0 0 "[ . 1 . 2]" 1
126 1 13 TYR QD 1 14 ARG HA 3.075 . 4.350 4.274 3.841 4.395 0.045 6 0 "[ . 1 . 2]" 1
127 1 13 TYR QD 1 15 LYS HA 3.190 . 4.580 3.826 3.348 4.377 . 0 0 "[ . 1 . 2]" 1
128 1 13 TYR QD 1 15 LYS QD 3.185 . 4.570 3.921 3.471 4.629 0.059 5 0 "[ . 1 . 2]" 1
129 1 13 TYR QD 1 15 LYS QG 2.980 . 4.160 3.636 2.272 4.176 0.016 14 0 "[ . 1 . 2]" 1
130 1 13 TYR QE 1 15 LYS HA 3.575 . 5.350 4.770 4.084 5.389 0.039 3 0 "[ . 1 . 2]" 1
131 1 13 TYR QE 1 15 LYS QB 3.220 . 4.640 2.960 2.212 4.549 . 0 0 "[ . 1 . 2]" 1
132 1 13 TYR QE 1 15 LYS HD2 3.650 . 5.500 2.383 1.874 3.908 . 0 0 "[ . 1 . 2]" 1
133 1 13 TYR QE 1 15 LYS QD 3.295 . 4.790 2.337 1.867 3.537 . 0 0 "[ . 1 . 2]" 1
134 1 13 TYR QE 1 15 LYS HD3 3.650 . 5.500 3.734 3.274 4.335 . 0 0 "[ . 1 . 2]" 1
135 1 13 TYR QE 1 15 LYS QG 2.760 . 3.720 3.307 2.349 3.749 0.029 2 0 "[ . 1 . 2]" 1
136 1 14 ARG H 1 14 ARG HB2 2.695 . 3.590 2.812 2.305 3.642 0.052 18 0 "[ . 1 . 2]" 1
137 1 14 ARG H 1 14 ARG HB3 2.695 . 3.590 2.551 2.320 3.556 . 0 0 "[ . 1 . 2]" 1
138 1 14 ARG H 1 14 ARG QG 3.240 . 4.680 3.827 2.073 4.032 . 0 0 "[ . 1 . 2]" 1
139 1 14 ARG HA 1 14 ARG HG2 2.855 . 3.910 3.112 2.598 3.739 . 0 0 "[ . 1 . 2]" 1
140 1 14 ARG HA 1 14 ARG QG 2.575 . 3.350 2.517 2.307 3.358 0.008 18 0 "[ . 1 . 2]" 1
141 1 14 ARG HA 1 14 ARG HG3 2.855 . 3.910 2.676 2.412 3.801 . 0 0 "[ . 1 . 2]" 1
142 1 14 ARG QB 1 14 ARG QD 2.540 . 3.280 2.286 2.077 2.407 . 0 0 "[ . 1 . 2]" 1
143 1 14 ARG HB2 1 15 LYS H 3.155 . 4.510 4.227 3.020 4.453 . 0 0 "[ . 1 . 2]" 1
144 1 14 ARG HB3 1 15 LYS H 3.155 . 4.510 4.190 3.195 4.386 . 0 0 "[ . 1 . 2]" 1
145 1 15 LYS H 1 15 LYS HB2 2.780 . 3.760 2.768 2.453 3.054 . 0 0 "[ . 1 . 2]" 1
146 1 15 LYS H 1 15 LYS QB 2.500 . 3.200 2.423 2.270 2.568 . 0 0 "[ . 1 . 2]" 1
147 1 15 LYS H 1 15 LYS HB3 2.780 . 3.760 2.863 2.420 3.739 . 0 0 "[ . 1 . 2]" 1
148 1 15 LYS H 1 15 LYS QG 3.025 . 4.250 3.704 2.566 4.115 . 0 0 "[ . 1 . 2]" 1
149 1 15 LYS HA 1 15 LYS HD2 3.650 . 5.500 4.449 4.264 4.995 . 0 0 "[ . 1 . 2]" 1
150 1 15 LYS HA 1 15 LYS QD 3.250 . 4.700 4.032 3.959 4.296 . 0 0 "[ . 1 . 2]" 1
151 1 15 LYS HA 1 15 LYS HD3 3.650 . 5.500 4.649 4.303 4.706 . 0 0 "[ . 1 . 2]" 1
152 1 15 LYS HA 1 15 LYS HG2 2.880 . 3.960 2.963 2.549 3.184 . 0 0 "[ . 1 . 2]" 1
153 1 15 LYS HA 1 15 LYS HG3 2.880 . 3.960 2.689 2.465 3.264 . 0 0 "[ . 1 . 2]" 1
154 1 16 CYS H 1 16 CYS QB 2.670 . 3.540 2.556 2.465 2.681 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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