NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430056 |
2jni   |
15115 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jni
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 151
_Distance_constraint_stats_list.Viol_count 586
_Distance_constraint_stats_list.Viol_total 614.181
_Distance_constraint_stats_list.Viol_max 0.534
_Distance_constraint_stats_list.Viol_rms 0.0506
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0102
_Distance_constraint_stats_list.Viol_average_violations_only 0.0524
_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 ARG 0.283 0.067 19 0 "[ . 1 . 2]"
1 2 TRP 2.365 0.240 3 0 "[ . 1 . 2]"
1 3 CYS 1.350 0.240 3 0 "[ . 1 . 2]"
1 4 VAL 0.904 0.089 20 0 "[ . 1 . 2]"
1 5 TYR 1.294 0.080 20 0 "[ . 1 . 2]"
1 6 ALA 0.568 0.057 16 0 "[ . 1 . 2]"
1 7 TYR 1.069 0.093 16 0 "[ . 1 . 2]"
1 8 VAL 0.553 0.051 17 0 "[ . 1 . 2]"
1 9 ARG 0.260 0.072 16 0 "[ . 1 . 2]"
1 10 ILE 0.352 0.043 18 0 "[ . 1 . 2]"
1 11 ARG 0.560 0.061 16 0 "[ . 1 . 2]"
1 12 GLY 6.100 0.299 16 0 "[ . 1 . 2]"
1 13 VAL 1.775 0.084 16 0 "[ . 1 . 2]"
1 14 LEU 11.846 0.534 18 20 [***-*************+**]
1 15 VAL 0.752 0.051 17 0 "[ . 1 . 2]"
1 16 ARG 2.828 0.308 10 0 "[ . 1 . 2]"
1 17 TYR 0.434 0.048 16 0 "[ . 1 . 2]"
1 18 ARG 0.120 0.016 3 0 "[ . 1 . 2]"
1 19 ARG 1.995 0.117 20 0 "[ . 1 . 2]"
1 20 CYS 2.319 0.166 20 0 "[ . 1 . 2]"
1 21 TRP 1.427 0.118 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 1 ARG HA 1 2 TRP H . . 2.650 2.443 2.228 2.717 0.067 1 0 "[ . 1 . 2]" 1
2 1 1 ARG QB 1 1 ARG QD . . 3.180 2.142 1.976 2.324 . 0 0 "[ . 1 . 2]" 1
3 1 1 ARG QG 1 2 TRP H . . 4.070 4.002 3.798 4.137 0.067 19 0 "[ . 1 . 2]" 1
4 1 2 TRP H 1 2 TRP HB3 . . 3.430 3.160 3.089 3.385 . 0 0 "[ . 1 . 2]" 1
5 1 2 TRP H 1 21 TRP H . . 3.180 2.873 2.584 3.097 . 0 0 "[ . 1 . 2]" 1
6 1 2 TRP HA 1 2 TRP HB2 . . 2.970 2.295 2.264 2.415 . 0 0 "[ . 1 . 2]" 1
7 1 2 TRP HA 1 3 CYS H . . 2.400 2.466 2.423 2.640 0.240 3 0 "[ . 1 . 2]" 1
8 1 2 TRP HB2 1 2 TRP HD1 . . 3.250 2.629 2.619 2.667 . 0 0 "[ . 1 . 2]" 1
9 1 2 TRP HB3 1 2 TRP HD1 . . 3.700 3.727 3.707 3.789 0.089 2 0 "[ . 1 . 2]" 1
10 1 2 TRP HB3 1 2 TRP HE3 . . 3.480 2.745 2.623 2.783 . 0 0 "[ . 1 . 2]" 1
11 1 2 TRP HB3 1 3 CYS H . . 4.300 4.054 3.725 4.134 . 0 0 "[ . 1 . 2]" 1
12 1 2 TRP HZ3 1 4 VAL MG1 . . 7.000 6.274 5.584 6.788 . 0 0 "[ . 1 . 2]" 1
13 1 2 TRP HZ3 1 4 VAL MG2 . . 7.000 7.009 6.962 7.051 0.051 20 0 "[ . 1 . 2]" 1
14 1 3 CYS H 1 3 CYS HB3 . . 3.970 3.787 3.598 3.850 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HA 1 3 CYS HB3 . . 2.910 2.407 2.354 2.500 . 0 0 "[ . 1 . 2]" 1
16 1 3 CYS HA 1 4 VAL H . . 2.400 2.363 2.306 2.405 0.005 14 0 "[ . 1 . 2]" 1
17 1 3 CYS HA 1 20 CYS HA . . 2.840 1.990 1.924 2.113 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS HA 1 21 TRP H . . 3.870 3.522 3.387 3.888 0.018 20 0 "[ . 1 . 2]" 1
19 1 3 CYS HB3 1 4 VAL H . . 3.310 2.851 2.706 3.002 . 0 0 "[ . 1 . 2]" 1
20 1 4 VAL H 1 4 VAL MG1 . . 3.450 2.964 2.716 3.154 . 0 0 "[ . 1 . 2]" 1
21 1 4 VAL H 1 4 VAL MG2 . . 3.490 2.474 2.358 2.625 . 0 0 "[ . 1 . 2]" 1
22 1 4 VAL H 1 19 ARG H . . 2.900 2.911 2.835 2.989 0.089 20 0 "[ . 1 . 2]" 1
23 1 4 VAL H 1 20 CYS HA . . 3.910 3.509 3.183 3.640 . 0 0 "[ . 1 . 2]" 1
24 1 4 VAL HA 1 4 VAL HB . . 2.780 2.399 2.302 2.442 . 0 0 "[ . 1 . 2]" 1
25 1 4 VAL HA 1 5 TYR H . . 2.410 2.370 2.339 2.430 0.020 18 0 "[ . 1 . 2]" 1
26 1 4 VAL HB 1 5 TYR H . . 2.820 2.747 2.583 2.838 0.018 20 0 "[ . 1 . 2]" 1
27 1 4 VAL MG2 1 5 TYR H . . 3.530 3.515 3.142 3.563 0.033 1 0 "[ . 1 . 2]" 1
28 1 4 VAL MG2 1 19 ARG H . . 3.660 3.493 2.894 3.721 0.061 1 0 "[ . 1 . 2]" 1
29 1 5 TYR H 1 5 TYR HB2 . . 2.670 2.646 2.191 2.691 0.021 14 0 "[ . 1 . 2]" 1
30 1 5 TYR H 1 5 TYR HB3 . . 3.470 3.513 3.464 3.550 0.080 20 0 "[ . 1 . 2]" 1
31 1 5 TYR H 1 5 TYR QD . . 3.350 2.780 2.624 3.057 . 0 0 "[ . 1 . 2]" 1
32 1 5 TYR HA 1 5 TYR HB3 . . 2.830 2.418 2.395 2.687 . 0 0 "[ . 1 . 2]" 1
33 1 5 TYR HA 1 5 TYR QD . . 2.860 2.495 2.285 2.861 0.001 4 0 "[ . 1 . 2]" 1
34 1 5 TYR HA 1 6 ALA H . . 2.400 2.289 2.226 2.403 0.003 18 0 "[ . 1 . 2]" 1
35 1 5 TYR HB3 1 6 ALA H . . 3.460 3.162 2.846 3.319 . 0 0 "[ . 1 . 2]" 1
36 1 5 TYR QD 1 18 ARG HA . . 7.000 2.964 1.998 3.940 . 0 0 "[ . 1 . 2]" 1
37 1 5 TYR QD 1 18 ARG HB3 . . 3.580 2.636 2.263 3.281 . 0 0 "[ . 1 . 2]" 1
38 1 6 ALA H 1 6 ALA MB . . 3.120 2.617 2.601 2.634 . 0 0 "[ . 1 . 2]" 1
39 1 6 ALA H 1 17 TYR H . . 3.040 2.766 2.476 3.079 0.039 20 0 "[ . 1 . 2]" 1
40 1 6 ALA HA 1 7 TYR H . . 2.400 2.424 2.402 2.457 0.057 16 0 "[ . 1 . 2]" 1
41 1 6 ALA HA 1 7 TYR QD . . 7.000 3.803 2.681 4.097 . 0 0 "[ . 1 . 2]" 1
42 1 6 ALA MB 1 7 TYR H . . 2.740 2.596 2.540 2.691 . 0 0 "[ . 1 . 2]" 1
43 1 6 ALA MB 1 17 TYR QE . . 3.400 2.449 2.222 2.771 . 0 0 "[ . 1 . 2]" 1
44 1 7 TYR HA 1 7 TYR QD . . 2.910 2.695 2.455 2.966 0.056 17 0 "[ . 1 . 2]" 1
45 1 7 TYR HA 1 8 VAL H . . 2.400 2.316 2.227 2.412 0.012 20 0 "[ . 1 . 2]" 1
46 1 7 TYR HA 1 16 ARG HA . . 3.610 2.184 1.993 2.546 . 0 0 "[ . 1 . 2]" 1
47 1 7 TYR QB 1 8 VAL H . . 3.170 2.903 2.666 3.165 . 0 0 "[ . 1 . 2]" 1
48 1 7 TYR QB 1 14 LEU MD1 . . 3.020 1.821 1.740 1.935 . 0 0 "[ . 1 . 2]" 1
49 1 7 TYR QB 1 14 LEU MD2 . . 3.220 3.140 2.924 3.313 0.093 16 0 "[ . 1 . 2]" 1
50 1 7 TYR QE 1 16 ARG HD2 . . 3.800 2.624 2.008 3.741 . 0 0 "[ . 1 . 2]" 1
51 1 7 TYR QE 1 16 ARG HG2 . . 3.020 2.983 2.196 3.060 0.040 1 0 "[ . 1 . 2]" 1
52 1 8 VAL H 1 8 VAL HB . . 3.850 3.413 3.239 3.612 . 0 0 "[ . 1 . 2]" 1
53 1 8 VAL H 1 8 VAL QG . . 2.990 1.986 1.893 2.209 . 0 0 "[ . 1 . 2]" 1
54 1 8 VAL H 1 15 VAL H . . 2.880 2.898 2.727 2.931 0.051 17 0 "[ . 1 . 2]" 1
55 1 8 VAL H 1 15 VAL HB . . 4.120 3.891 3.515 4.130 0.010 18 0 "[ . 1 . 2]" 1
56 1 8 VAL HB 1 17 TYR QE . . 3.080 2.483 1.997 3.081 0.001 14 0 "[ . 1 . 2]" 1
57 1 8 VAL QG 1 17 TYR QD . . 2.900 1.963 1.894 2.175 . 0 0 "[ . 1 . 2]" 1
58 1 8 VAL QG 1 17 TYR QE . . 7.000 2.466 1.960 3.266 . 0 0 "[ . 1 . 2]" 1
59 1 9 ARG H 1 9 ARG QB . . 2.500 2.153 2.125 2.179 . 0 0 "[ . 1 . 2]" 1
60 1 9 ARG H 1 9 ARG QG . . 3.730 3.632 3.076 3.802 0.072 16 0 "[ . 1 . 2]" 1
61 1 9 ARG H 1 10 ILE MD . . 7.000 5.488 5.076 5.710 . 0 0 "[ . 1 . 2]" 1
62 1 9 ARG HA 1 9 ARG QB . . 2.700 2.300 2.250 2.538 . 0 0 "[ . 1 . 2]" 1
63 1 9 ARG HA 1 9 ARG QG . . 2.930 2.632 2.092 2.752 . 0 0 "[ . 1 . 2]" 1
64 1 9 ARG HA 1 10 ILE H . . 2.400 2.236 2.228 2.283 . 0 0 "[ . 1 . 2]" 1
65 1 9 ARG HA 1 14 LEU MD2 . . 4.250 3.696 1.893 3.964 . 0 0 "[ . 1 . 2]" 1
66 1 9 ARG HA 1 15 VAL H . . 3.590 3.513 3.312 3.624 0.034 16 0 "[ . 1 . 2]" 1
67 1 9 ARG QB 1 9 ARG HE . . 3.400 2.714 2.091 3.347 . 0 0 "[ . 1 . 2]" 1
68 1 9 ARG QB 1 10 ILE H . . 4.070 3.916 3.603 4.012 . 0 0 "[ . 1 . 2]" 1
69 1 9 ARG QB 1 14 LEU MD1 . . 3.750 3.362 2.745 3.800 0.050 16 0 "[ . 1 . 2]" 1
70 1 9 ARG QB 1 14 LEU MD2 . . 3.730 3.436 2.600 3.760 0.030 18 0 "[ . 1 . 2]" 1
71 1 9 ARG QG 1 10 ILE H . . 4.530 3.219 3.022 3.884 . 0 0 "[ . 1 . 2]" 1
72 1 9 ARG QG 1 13 VAL H . . 5.100 3.619 3.371 4.853 . 0 0 "[ . 1 . 2]" 1
73 1 10 ILE H 1 10 ILE HB . . 3.000 2.626 2.539 2.687 . 0 0 "[ . 1 . 2]" 1
74 1 10 ILE H 1 10 ILE HG12 . . 3.720 3.547 3.235 3.731 0.011 18 0 "[ . 1 . 2]" 1
75 1 10 ILE H 1 10 ILE HG13 . . 4.520 3.972 3.601 4.256 . 0 0 "[ . 1 . 2]" 1
76 1 10 ILE H 1 10 ILE MG . . 3.910 3.705 3.621 3.822 . 0 0 "[ . 1 . 2]" 1
77 1 10 ILE H 1 13 VAL H . . 3.020 3.036 3.027 3.063 0.043 18 0 "[ . 1 . 2]" 1
78 1 10 ILE H 1 13 VAL HB . . 5.600 4.110 3.935 4.217 . 0 0 "[ . 1 . 2]" 1
79 1 10 ILE H 1 14 LEU HA . . 4.010 3.330 3.230 3.438 . 0 0 "[ . 1 . 2]" 1
80 1 10 ILE HA 1 10 ILE MD . . 3.250 2.804 2.681 3.244 . 0 0 "[ . 1 . 2]" 1
81 1 10 ILE HA 1 10 ILE HG12 . . 3.120 2.286 2.187 2.453 . 0 0 "[ . 1 . 2]" 1
82 1 10 ILE HA 1 11 ARG H . . 2.400 2.213 2.197 2.249 . 0 0 "[ . 1 . 2]" 1
83 1 10 ILE HB 1 10 ILE MD . . 3.060 3.024 2.825 3.071 0.011 18 0 "[ . 1 . 2]" 1
84 1 10 ILE MD 1 11 ARG H . . 7.000 3.696 3.287 4.251 . 0 0 "[ . 1 . 2]" 1
85 1 10 ILE MG 1 11 ARG H . . 3.390 2.654 2.523 2.750 . 0 0 "[ . 1 . 2]" 1
86 1 11 ARG H 1 11 ARG HA . . 2.400 2.160 2.159 2.160 . 0 0 "[ . 1 . 2]" 1
87 1 11 ARG H 1 11 ARG QG . . 3.100 2.913 2.687 3.080 . 0 0 "[ . 1 . 2]" 1
88 1 11 ARG H 1 12 GLY H . . 3.220 2.650 2.629 2.665 . 0 0 "[ . 1 . 2]" 1
89 1 11 ARG HA 1 11 ARG HB3 . . 2.770 2.679 2.572 2.735 . 0 0 "[ . 1 . 2]" 1
90 1 11 ARG HA 1 11 ARG QG . . 2.830 2.223 2.062 2.678 . 0 0 "[ . 1 . 2]" 1
91 1 11 ARG HA 1 12 GLY H . . 2.870 2.898 2.881 2.931 0.061 16 0 "[ . 1 . 2]" 1
92 1 11 ARG HB3 1 11 ARG QD . . 3.910 2.367 1.984 2.906 . 0 0 "[ . 1 . 2]" 1
93 1 12 GLY H 1 12 GLY HA3 . . 2.530 2.807 2.800 2.829 0.299 16 0 "[ . 1 . 2]" 1
94 1 12 GLY H 1 13 VAL H . . 3.080 2.669 2.613 2.685 . 0 0 "[ . 1 . 2]" 1
95 1 13 VAL H 1 13 VAL HB . . 2.810 2.841 2.820 2.894 0.084 16 0 "[ . 1 . 2]" 1
96 1 13 VAL H 1 13 VAL QG . . 2.900 2.539 2.355 2.622 . 0 0 "[ . 1 . 2]" 1
97 1 13 VAL HA 1 14 LEU H . . 2.400 2.442 2.421 2.469 0.069 18 0 "[ . 1 . 2]" 1
98 1 13 VAL QG 1 14 LEU H . . 2.910 2.043 1.912 2.201 . 0 0 "[ . 1 . 2]" 1
99 1 14 LEU H 1 14 LEU HA . . 2.400 2.925 2.918 2.934 0.534 18 20 [***-*************+**] 1
100 1 14 LEU HA 1 14 LEU MD1 . . 3.170 1.876 1.788 3.060 . 0 0 "[ . 1 . 2]" 1
101 1 14 LEU HA 1 14 LEU MD2 . . 3.170 3.115 1.836 3.199 0.029 18 0 "[ . 1 . 2]" 1
102 1 14 LEU HA 1 15 VAL H . . 2.400 2.180 2.176 2.216 . 0 0 "[ . 1 . 2]" 1
103 1 14 LEU QB 1 15 VAL H . . 7.000 3.891 3.771 3.924 . 0 0 "[ . 1 . 2]" 1
104 1 14 LEU MD1 1 15 VAL H . . 5.410 2.152 1.918 4.371 . 0 0 "[ . 1 . 2]" 1
105 1 15 VAL H 1 15 VAL HB . . 2.870 2.828 2.761 2.873 0.003 17 0 "[ . 1 . 2]" 1
106 1 15 VAL H 1 15 VAL MG1 . . 4.060 3.833 3.727 3.881 . 0 0 "[ . 1 . 2]" 1
107 1 15 VAL H 1 15 VAL MG2 . . 3.300 2.122 1.948 2.461 . 0 0 "[ . 1 . 2]" 1
108 1 15 VAL HA 1 16 ARG H . . 2.400 2.291 2.268 2.332 . 0 0 "[ . 1 . 2]" 1
109 1 15 VAL HB 1 16 ARG H . . 3.700 3.690 3.642 3.729 0.029 1 0 "[ . 1 . 2]" 1
110 1 15 VAL MG1 1 16 ARG H . . 3.630 2.399 2.083 2.574 . 0 0 "[ . 1 . 2]" 1
111 1 15 VAL MG2 1 16 ARG H . . 4.410 4.272 4.163 4.307 . 0 0 "[ . 1 . 2]" 1
112 1 16 ARG H 1 16 ARG HB3 . . 3.600 3.640 3.617 3.684 0.084 18 0 "[ . 1 . 2]" 1
113 1 16 ARG H 1 16 ARG HG2 . . 2.730 2.744 2.564 2.781 0.051 1 0 "[ . 1 . 2]" 1
114 1 16 ARG H 1 16 ARG HG3 . . 2.640 2.069 1.971 2.255 . 0 0 "[ . 1 . 2]" 1
115 1 16 ARG HA 1 16 ARG HG2 . . 3.020 2.753 2.731 2.770 . 0 0 "[ . 1 . 2]" 1
116 1 16 ARG HA 1 17 TYR QD . . 7.000 3.149 2.714 3.376 . 0 0 "[ . 1 . 2]" 1
117 1 16 ARG HB2 1 16 ARG HD2 . . 2.960 2.774 2.575 3.268 0.308 10 0 "[ . 1 . 2]" 1
118 1 16 ARG HB2 1 17 TYR H . . 3.690 3.612 3.485 3.738 0.048 16 0 "[ . 1 . 2]" 1
119 1 16 ARG HB3 1 17 TYR H . . 3.380 3.033 2.898 3.166 . 0 0 "[ . 1 . 2]" 1
120 1 17 TYR H 1 17 TYR QB . . 3.430 3.041 2.988 3.115 . 0 0 "[ . 1 . 2]" 1
121 1 17 TYR H 1 17 TYR QD . . 2.790 2.732 1.960 2.811 0.021 20 0 "[ . 1 . 2]" 1
122 1 17 TYR HA 1 18 ARG H . . 2.540 2.477 2.378 2.556 0.016 3 0 "[ . 1 . 2]" 1
123 1 17 TYR QD 1 18 ARG H . . 3.530 3.204 2.707 3.539 0.009 1 0 "[ . 1 . 2]" 1
124 1 17 TYR QE 1 19 ARG HB2 . . 7.000 3.269 2.492 4.356 . 0 0 "[ . 1 . 2]" 1
125 1 18 ARG H 1 18 ARG HB2 . . 2.770 2.738 2.601 2.785 0.015 2 0 "[ . 1 . 2]" 1
126 1 18 ARG H 1 18 ARG HG3 . . 2.920 2.715 2.218 2.926 0.006 2 0 "[ . 1 . 2]" 1
127 1 18 ARG HA 1 18 ARG HE . . 7.000 4.761 4.132 5.107 . 0 0 "[ . 1 . 2]" 1
128 1 18 ARG HB2 1 18 ARG QD . . 3.620 2.682 2.139 3.299 . 0 0 "[ . 1 . 2]" 1
129 1 18 ARG HB2 1 18 ARG HE . . 3.670 2.671 1.963 3.269 . 0 0 "[ . 1 . 2]" 1
130 1 18 ARG HB2 1 19 ARG H . . 7.000 4.066 3.847 4.176 . 0 0 "[ . 1 . 2]" 1
131 1 18 ARG HB3 1 18 ARG QD . . 3.410 3.092 2.535 3.371 . 0 0 "[ . 1 . 2]" 1
132 1 18 ARG HB3 1 18 ARG HE . . 2.930 2.565 1.985 2.931 0.001 13 0 "[ . 1 . 2]" 1
133 1 19 ARG H 1 19 ARG HB2 . . 3.220 2.541 2.424 2.672 . 0 0 "[ . 1 . 2]" 1
134 1 19 ARG H 1 19 ARG QG . . 3.200 3.232 3.201 3.317 0.117 20 0 "[ . 1 . 2]" 1
135 1 19 ARG HA 1 19 ARG HE . . 7.000 3.338 3.200 3.786 . 0 0 "[ . 1 . 2]" 1
136 1 19 ARG HA 1 20 CYS H . . 2.450 2.485 2.471 2.505 0.055 19 0 "[ . 1 . 2]" 1
137 1 19 ARG HB2 1 19 ARG QD . . 2.940 2.800 2.773 2.961 0.021 14 0 "[ . 1 . 2]" 1
138 1 19 ARG HB3 1 19 ARG QD . . 2.570 2.565 2.437 2.587 0.017 4 0 "[ . 1 . 2]" 1
139 1 19 ARG HB3 1 19 ARG HE . . 3.710 2.076 2.003 2.331 . 0 0 "[ . 1 . 2]" 1
140 1 19 ARG HE 1 20 CYS H . . 3.010 3.012 2.920 3.028 0.018 4 0 "[ . 1 . 2]" 1
141 1 20 CYS H 1 20 CYS HB2 . . 2.950 2.682 2.569 3.116 0.166 20 0 "[ . 1 . 2]" 1
142 1 20 CYS HA 1 21 TRP H . . 2.470 2.399 2.246 2.488 0.018 19 0 "[ . 1 . 2]" 1
143 1 20 CYS HA 1 21 TRP HE3 . . 3.600 3.655 3.613 3.718 0.118 20 0 "[ . 1 . 2]" 1
144 1 20 CYS HB2 1 21 TRP H . . 4.820 3.852 3.796 3.976 . 0 0 "[ . 1 . 2]" 1
145 1 20 CYS HB3 1 21 TRP H . . 3.260 2.761 2.498 3.334 0.074 4 0 "[ . 1 . 2]" 1
146 1 21 TRP H 1 21 TRP HB3 . . 3.830 2.324 2.160 3.469 . 0 0 "[ . 1 . 2]" 1
147 1 21 TRP H 1 21 TRP HE3 . . 3.440 2.097 1.877 3.523 0.083 20 0 "[ . 1 . 2]" 1
148 1 21 TRP HA 1 21 TRP HB2 . . 2.980 2.268 2.242 2.654 . 0 0 "[ . 1 . 2]" 1
149 1 21 TRP HA 1 21 TRP HB3 . . 2.930 2.631 2.245 2.663 . 0 0 "[ . 1 . 2]" 1
150 1 21 TRP HB2 1 21 TRP HD1 . . 3.650 2.660 2.633 2.769 . 0 0 "[ . 1 . 2]" 1
151 1 21 TRP HB3 1 21 TRP HE3 . . 3.460 3.042 2.457 3.252 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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