NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634193 |
6mk4   |
30521 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6mk4
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 351
_Distance_constraint_stats_list.Viol_count 308
_Distance_constraint_stats_list.Viol_total 426.555
_Distance_constraint_stats_list.Viol_max 1.098
_Distance_constraint_stats_list.Viol_rms 0.0335
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0692
_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 TYR 0.321 0.117 14 0 "[ . 1 . 2]"
1 2 CYS 1.067 0.187 2 0 "[ . 1 . 2]"
1 3 GLN 1.514 0.187 2 0 "[ . 1 . 2]"
1 4 LYS 0.188 0.077 9 0 "[ . 1 . 2]"
1 5 TRP 1.090 0.142 11 0 "[ . 1 . 2]"
1 6 MET 1.812 0.142 11 0 "[ . 1 . 2]"
1 7 TRP 1.003 0.096 3 0 "[ . 1 . 2]"
1 8 THR 1.963 0.086 6 0 "[ . 1 . 2]"
1 9 CYS 0.346 0.066 13 0 "[ . 1 . 2]"
1 10 ASP 0.338 0.078 14 0 "[ . 1 . 2]"
1 11 SER 0.139 0.078 14 0 "[ . 1 . 2]"
1 12 GLU 0.033 0.027 2 0 "[ . 1 . 2]"
1 13 ARG 1.244 0.120 14 0 "[ . 1 . 2]"
1 14 LYS 0.881 0.133 3 0 "[ . 1 . 2]"
1 15 CYS 0.463 0.133 3 0 "[ . 1 . 2]"
1 16 CYS 0.185 0.064 12 0 "[ . 1 . 2]"
1 17 LYS 0.055 0.021 6 0 "[ . 1 . 2]"
1 18 GLY 0.046 0.021 6 0 "[ . 1 . 2]"
1 19 MET 0.932 0.084 3 0 "[ . 1 . 2]"
1 20 VAL 0.822 0.110 16 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ARG 2.011 0.256 18 0 "[ . 1 . 2]"
1 23 LEU 1.159 0.256 18 0 "[ . 1 . 2]"
1 24 TRP 1.830 0.086 6 0 "[ . 1 . 2]"
1 25 CYS 0.020 0.020 9 0 "[ . 1 . 2]"
1 26 LYS 1.718 0.110 16 0 "[ . 1 . 2]"
1 27 LYS 9.679 1.098 1 8 "[+ * ** 1 * .** -2]"
1 28 LYS 1.185 0.111 4 0 "[ . 1 . 2]"
1 29 LEU 0.042 0.037 5 0 "[ . 1 . 2]"
1 30 TRP 0.042 0.037 5 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 LYS H 1 7 TRP HZ3 4.710 . 4.710 3.760 2.989 4.715 0.005 15 0 "[ . 1 . 2]" 1
2 1 3 GLN HA 1 7 TRP HE3 3.320 . 3.320 1.941 1.822 2.191 . 0 0 "[ . 1 . 2]" 1
3 1 3 GLN HA 1 7 TRP HZ3 4.200 . 4.200 3.009 2.615 3.592 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 3 GLN H 3.120 . 3.120 2.322 2.080 2.473 . 0 0 "[ . 1 . 2]" 1
5 1 4 LYS H 1 7 TRP HE3 3.770 . 3.770 2.367 1.995 3.213 . 0 0 "[ . 1 . 2]" 1
6 1 4 LYS H 1 5 TRP H 5.170 . 5.170 4.507 4.458 4.575 . 0 0 "[ . 1 . 2]" 1
7 1 5 TRP HA 1 6 MET H 3.570 . 3.570 3.404 3.291 3.532 . 0 0 "[ . 1 . 2]" 1
8 1 7 TRP HA 1 8 THR H 3.050 . 3.050 2.655 2.511 2.781 . 0 0 "[ . 1 . 2]" 1
9 1 8 THR HA 1 9 CYS H 3.020 . 3.020 2.674 2.584 2.759 . 0 0 "[ . 1 . 2]" 1
10 1 9 CYS HA 1 10 ASP H 3.110 . 3.110 2.536 2.077 2.670 . 0 0 "[ . 1 . 2]" 1
11 1 10 ASP HA 1 11 SER H 3.510 . 3.510 2.845 2.676 3.202 . 0 0 "[ . 1 . 2]" 1
12 1 13 ARG HA 1 14 LYS H 2.940 . 2.940 2.121 1.980 2.262 . 0 0 "[ . 1 . 2]" 1
13 1 14 LYS HA 1 15 CYS H 2.980 . 2.980 2.188 2.040 2.336 . 0 0 "[ . 1 . 2]" 1
14 1 15 CYS HA 1 16 CYS H 2.990 . 2.990 2.336 2.200 2.501 . 0 0 "[ . 1 . 2]" 1
15 1 17 LYS HA 1 18 GLY H 2.850 . 2.850 2.160 2.062 2.237 . 0 0 "[ . 1 . 2]" 1
16 1 19 MET HA 1 20 VAL H 3.080 . 3.080 2.345 2.257 2.490 . 0 0 "[ . 1 . 2]" 1
17 1 23 LEU H 1 23 LEU HA 2.880 . 2.880 2.747 2.679 2.822 . 0 0 "[ . 1 . 2]" 1
18 1 16 CYS HA 1 17 LYS H 2.780 . 2.780 2.300 2.152 2.500 . 0 0 "[ . 1 . 2]" 1
19 1 22 ARG HA 1 23 LEU H 2.860 . 2.860 2.736 2.659 2.872 0.012 5 0 "[ . 1 . 2]" 1
20 1 20 VAL HA 1 21 CYS H 2.900 . 2.900 2.155 2.073 2.242 . 0 0 "[ . 1 . 2]" 1
21 1 24 TRP HA 1 25 CYS H 3.190 . 3.190 2.533 2.442 2.640 . 0 0 "[ . 1 . 2]" 1
22 1 25 CYS HA 1 26 LYS H 2.940 . 2.940 2.087 2.025 2.318 . 0 0 "[ . 1 . 2]" 1
23 1 26 LYS HA 1 27 LYS H 3.070 . 3.070 2.191 2.037 2.496 . 0 0 "[ . 1 . 2]" 1
24 1 27 LYS HA 1 28 LYS H 3.020 . 3.020 2.199 2.038 2.472 . 0 0 "[ . 1 . 2]" 1
25 1 28 LYS HA 1 29 LEU H 3.010 . 3.010 2.185 2.073 2.353 . 0 0 "[ . 1 . 2]" 1
26 1 1 TYR HB2 1 2 CYS H 3.840 . 3.840 3.226 1.923 3.886 0.046 18 0 "[ . 1 . 2]" 1
27 1 2 CYS HB3 1 3 GLN H 4.140 . 4.140 3.591 2.871 3.897 . 0 0 "[ . 1 . 2]" 1
28 1 2 CYS HB2 1 3 GLN H 4.140 . 4.140 3.629 2.472 4.152 0.012 14 0 "[ . 1 . 2]" 1
29 1 3 GLN H 1 3 GLN HG3 4.590 . 4.590 3.866 2.871 4.227 . 0 0 "[ . 1 . 2]" 1
30 1 3 GLN HG3 1 15 CYS H 4.920 . 4.920 4.636 4.093 4.988 0.068 11 0 "[ . 1 . 2]" 1
31 1 3 GLN H 1 3 GLN HB2 4.060 . 4.060 2.594 2.478 2.772 . 0 0 "[ . 1 . 2]" 1
32 1 3 GLN H 1 3 GLN HB3 4.060 . 4.060 3.681 3.589 3.778 . 0 0 "[ . 1 . 2]" 1
33 1 3 GLN H 1 3 GLN HG2 3.420 . 3.420 2.585 2.153 3.192 . 0 0 "[ . 1 . 2]" 1
34 1 3 GLN HA 1 3 GLN HG2 4.030 . 4.030 3.109 2.440 3.329 . 0 0 "[ . 1 . 2]" 1
35 1 3 GLN HG3 1 7 TRP HE3 5.430 . 5.430 4.381 4.072 4.930 . 0 0 "[ . 1 . 2]" 1
36 1 3 GLN HG2 1 7 TRP HE3 5.230 . 5.230 4.206 2.709 4.635 . 0 0 "[ . 1 . 2]" 1
37 1 3 GLN HB3 1 3 GLN HE22 5.210 . 5.210 3.805 3.503 3.913 . 0 0 "[ . 1 . 2]" 1
38 1 3 GLN HB2 1 3 GLN HE22 5.210 . 5.210 5.013 4.750 5.096 . 0 0 "[ . 1 . 2]" 1
39 1 3 GLN HE22 1 3 GLN HG3 4.090 . 4.090 3.525 3.463 3.990 . 0 0 "[ . 1 . 2]" 1
40 1 3 GLN HA 1 3 GLN HE22 5.040 . 5.040 4.007 3.324 4.977 . 0 0 "[ . 1 . 2]" 1
41 1 5 TRP H 1 5 TRP QB 2.850 . 2.850 2.465 2.355 2.583 . 0 0 "[ . 1 . 2]" 1
42 1 5 TRP QB 1 5 TRP HE3 3.280 . 3.280 2.515 2.344 2.678 . 0 0 "[ . 1 . 2]" 1
43 1 1 TYR HB3 1 2 CYS H 3.840 . 3.840 2.696 1.965 3.865 0.025 14 0 "[ . 1 . 2]" 1
44 1 6 MET H 1 6 MET HG3 4.610 . 4.610 4.006 3.016 4.514 . 0 0 "[ . 1 . 2]" 1
45 1 6 MET H 1 6 MET HG2 4.610 . 4.610 3.559 1.920 4.524 . 0 0 "[ . 1 . 2]" 1
46 1 6 MET HA 1 6 MET HG2 4.070 . 4.070 3.409 2.994 3.810 . 0 0 "[ . 1 . 2]" 1
47 1 6 MET HA 1 6 MET HG3 4.070 . 4.070 3.014 2.438 3.792 . 0 0 "[ . 1 . 2]" 1
48 1 7 TRP H 1 7 TRP HB2 3.320 . 3.320 2.529 2.391 2.643 . 0 0 "[ . 1 . 2]" 1
49 1 7 TRP H 1 7 TRP HB3 3.860 . 3.860 3.691 3.622 3.763 . 0 0 "[ . 1 . 2]" 1
50 1 3 GLN HE22 1 7 TRP HB3 4.150 . 4.150 3.243 2.586 3.717 . 0 0 "[ . 1 . 2]" 1
51 1 3 GLN HE22 1 7 TRP HB2 4.830 . 4.830 4.199 3.599 4.846 0.016 3 0 "[ . 1 . 2]" 1
52 1 7 TRP HA 1 7 TRP HD1 3.480 . 3.480 2.420 2.142 2.961 . 0 0 "[ . 1 . 2]" 1
53 1 7 TRP H 1 7 TRP HD1 3.840 . 3.840 3.424 2.629 3.853 0.013 2 0 "[ . 1 . 2]" 1
54 1 8 THR HB 1 9 CYS H 3.580 . 3.580 2.673 2.477 2.903 . 0 0 "[ . 1 . 2]" 1
55 1 8 THR H 1 8 THR MG 3.370 . 3.370 2.811 2.647 3.009 . 0 0 "[ . 1 . 2]" 1
56 1 8 THR HA 1 8 THR MG 3.520 . 3.520 2.396 2.313 2.461 . 0 0 "[ . 1 . 2]" 1
57 1 10 ASP HA 1 10 ASP QB 2.760 . 2.760 2.396 2.210 2.475 . 0 0 "[ . 1 . 2]" 1
58 1 11 SER H 1 11 SER QB 3.310 . 3.310 2.506 2.226 2.718 . 0 0 "[ . 1 . 2]" 1
59 1 11 SER QB 1 12 GLU H 4.140 . 4.140 2.943 2.472 3.650 . 0 0 "[ . 1 . 2]" 1
60 1 12 GLU HA 1 12 GLU QG 3.760 . 3.760 2.808 2.388 3.374 . 0 0 "[ . 1 . 2]" 1
61 1 12 GLU H 1 12 GLU QG 3.920 . 3.920 2.350 1.972 3.599 . 0 0 "[ . 1 . 2]" 1
62 1 12 GLU H 1 12 GLU HB2 4.090 . 4.090 2.674 2.429 3.659 . 0 0 "[ . 1 . 2]" 1
63 1 12 GLU HB2 1 13 ARG H 4.310 . 4.310 2.608 1.789 3.688 . 0 0 "[ . 1 . 2]" 1
64 1 12 GLU H 1 12 GLU HB3 4.090 . 4.090 3.501 2.781 3.685 . 0 0 "[ . 1 . 2]" 1
65 1 12 GLU HB3 1 13 ARG H 4.310 . 4.310 3.563 3.014 4.214 . 0 0 "[ . 1 . 2]" 1
66 1 13 ARG HA 1 13 ARG QG 3.490 . 3.490 2.593 2.407 2.995 . 0 0 "[ . 1 . 2]" 1
67 1 13 ARG HB2 1 13 ARG HE 3.890 . 3.890 2.972 2.044 3.976 0.086 9 0 "[ . 1 . 2]" 1
68 1 13 ARG HE 1 13 ARG QG 3.630 . 3.630 2.393 2.087 2.691 . 0 0 "[ . 1 . 2]" 1
69 1 13 ARG HB3 1 13 ARG HE 4.140 . 4.140 3.495 1.759 4.078 . 0 0 "[ . 1 . 2]" 1
70 1 13 ARG H 1 13 ARG HB2 3.490 . 3.490 2.462 2.313 2.548 . 0 0 "[ . 1 . 2]" 1
71 1 13 ARG H 1 13 ARG QG 3.520 . 3.520 2.524 2.272 2.844 . 0 0 "[ . 1 . 2]" 1
72 1 13 ARG H 1 13 ARG HB3 3.890 . 3.890 3.632 3.539 3.695 . 0 0 "[ . 1 . 2]" 1
73 1 12 GLU QG 1 13 ARG H 4.430 . 4.430 3.661 2.038 4.457 0.027 2 0 "[ . 1 . 2]" 1
74 1 14 LYS HA 1 14 LYS QG 3.680 . 3.680 2.960 2.405 3.541 . 0 0 "[ . 1 . 2]" 1
75 1 14 LYS H 1 14 LYS HB2 3.890 . 3.890 3.108 2.407 3.783 . 0 0 "[ . 1 . 2]" 1
76 1 14 LYS H 1 14 LYS HB3 3.890 . 3.890 3.319 2.701 3.724 . 0 0 "[ . 1 . 2]" 1
77 1 14 LYS H 1 14 LYS QG 3.370 . 3.370 2.398 1.955 2.926 . 0 0 "[ . 1 . 2]" 1
78 1 14 LYS HA 1 14 LYS QE 5.460 . 5.460 4.530 3.836 5.539 0.079 4 0 "[ . 1 . 2]" 1
79 1 15 CYS H 1 15 CYS HB3 3.670 . 3.670 3.119 2.515 3.672 0.002 9 0 "[ . 1 . 2]" 1
80 1 15 CYS H 1 15 CYS HB2 3.670 . 3.670 2.561 2.433 2.704 . 0 0 "[ . 1 . 2]" 1
81 1 16 CYS H 1 16 CYS HB3 3.900 . 3.900 3.542 2.778 3.635 . 0 0 "[ . 1 . 2]" 1
82 1 16 CYS H 1 16 CYS HB2 3.900 . 3.900 2.456 2.256 2.592 . 0 0 "[ . 1 . 2]" 1
83 1 16 CYS HB3 1 17 LYS H 3.980 . 3.980 2.674 2.283 2.968 . 0 0 "[ . 1 . 2]" 1
84 1 16 CYS HB2 1 17 LYS H 3.980 . 3.980 3.791 3.563 3.986 0.006 5 0 "[ . 1 . 2]" 1
85 1 23 LEU H 1 23 LEU HB3 4.180 . 4.180 3.251 2.543 3.681 . 0 0 "[ . 1 . 2]" 1
86 1 29 LEU H 1 29 LEU MD1 4.600 . 4.600 3.688 1.948 4.225 . 0 0 "[ . 1 . 2]" 1
87 1 23 LEU H 1 23 LEU MD2 4.530 . 4.530 3.444 1.726 4.286 . 0 0 "[ . 1 . 2]" 1
88 1 29 LEU H 1 29 LEU MD2 4.600 . 4.600 3.314 1.659 4.281 . 0 0 "[ . 1 . 2]" 1
89 1 23 LEU H 1 23 LEU HG 5.500 . 5.500 3.231 1.953 4.549 . 0 0 "[ . 1 . 2]" 1
90 1 17 LYS HB2 1 17 LYS QZ 5.500 . 5.500 3.898 2.302 4.506 . 0 0 "[ . 1 . 2]" 1
91 1 17 LYS HB3 1 17 LYS QZ 5.500 . 5.500 3.921 1.780 5.226 . 0 0 "[ . 1 . 2]" 1
92 1 17 LYS HA 1 17 LYS QE 5.380 . 5.380 4.430 3.464 5.024 . 0 0 "[ . 1 . 2]" 1
93 1 19 MET HA 1 19 MET HG3 3.940 . 3.940 2.930 2.483 3.120 . 0 0 "[ . 1 . 2]" 1
94 1 19 MET HA 1 19 MET HG2 3.830 . 3.830 2.718 2.529 3.701 . 0 0 "[ . 1 . 2]" 1
95 1 19 MET H 1 19 MET HG3 3.990 . 3.990 3.151 2.736 4.004 0.014 7 0 "[ . 1 . 2]" 1
96 1 19 MET H 1 19 MET HB2 3.170 . 3.170 2.567 2.431 2.664 . 0 0 "[ . 1 . 2]" 1
97 1 19 MET HB3 1 20 VAL H 3.330 . 3.330 2.475 2.165 2.805 . 0 0 "[ . 1 . 2]" 1
98 1 21 CYS H 1 21 CYS HB2 3.430 . 3.430 2.574 2.422 2.671 . 0 0 "[ . 1 . 2]" 1
99 1 21 CYS H 1 21 CYS HB3 3.430 . 3.430 2.575 2.495 2.679 . 0 0 "[ . 1 . 2]" 1
100 1 22 ARG HB2 1 22 ARG HE 4.710 . 4.710 3.774 2.380 4.399 . 0 0 "[ . 1 . 2]" 1
101 1 22 ARG HB3 1 22 ARG HE 4.710 . 4.710 4.041 2.027 4.589 . 0 0 "[ . 1 . 2]" 1
102 1 22 ARG H 1 22 ARG QG 4.440 . 4.440 3.982 3.095 4.415 . 0 0 "[ . 1 . 2]" 1
103 1 22 ARG H 1 22 ARG HB3 3.890 . 3.890 3.214 2.729 3.785 . 0 0 "[ . 1 . 2]" 1
104 1 22 ARG H 1 22 ARG HB2 3.890 . 3.890 2.994 2.567 3.333 . 0 0 "[ . 1 . 2]" 1
105 1 22 ARG HA 1 22 ARG HD2 4.570 . 4.570 3.513 1.999 4.569 . 0 0 "[ . 1 . 2]" 1
106 1 22 ARG HA 1 22 ARG HD3 4.570 . 4.570 3.564 2.089 4.601 0.031 12 0 "[ . 1 . 2]" 1
107 1 22 ARG HA 1 22 ARG QG 3.760 . 3.760 2.677 2.258 3.113 . 0 0 "[ . 1 . 2]" 1
108 1 23 LEU HA 1 23 LEU HG 3.990 . 3.990 3.154 2.548 3.769 . 0 0 "[ . 1 . 2]" 1
109 1 24 TRP H 1 24 TRP HB2 4.060 . 4.060 3.870 3.822 3.923 . 0 0 "[ . 1 . 2]" 1
110 1 24 TRP H 1 24 TRP HB3 4.200 . 4.200 3.160 3.085 3.249 . 0 0 "[ . 1 . 2]" 1
111 1 24 TRP HB3 1 24 TRP HE3 3.710 . 3.710 2.671 2.551 2.787 . 0 0 "[ . 1 . 2]" 1
112 1 24 TRP HB2 1 24 TRP HD1 3.880 . 3.880 2.529 2.454 2.616 . 0 0 "[ . 1 . 2]" 1
113 1 24 TRP HB3 1 24 TRP HD1 3.880 . 3.880 3.707 3.643 3.776 . 0 0 "[ . 1 . 2]" 1
114 1 24 TRP HA 1 24 TRP HD1 4.460 . 4.460 4.333 4.228 4.398 . 0 0 "[ . 1 . 2]" 1
115 1 24 TRP HA 1 24 TRP HE3 5.130 . 5.130 4.368 4.268 4.517 . 0 0 "[ . 1 . 2]" 1
116 1 25 CYS H 1 25 CYS HB2 3.810 . 3.810 2.372 2.325 2.426 . 0 0 "[ . 1 . 2]" 1
117 1 25 CYS H 1 25 CYS HB3 3.810 . 3.810 3.598 3.568 3.633 . 0 0 "[ . 1 . 2]" 1
118 1 26 LYS HG3 1 26 LYS QZ 4.750 . 4.750 3.324 2.035 4.150 . 0 0 "[ . 1 . 2]" 1
119 1 26 LYS H 1 26 LYS HG2 4.500 . 4.500 4.358 4.246 4.480 . 0 0 "[ . 1 . 2]" 1
120 1 26 LYS H 1 26 LYS HG3 4.750 . 4.750 4.627 4.556 4.706 . 0 0 "[ . 1 . 2]" 1
121 1 26 LYS H 1 26 LYS HB2 4.100 . 4.100 2.996 2.775 3.227 . 0 0 "[ . 1 . 2]" 1
122 1 26 LYS H 1 26 LYS HB3 4.100 . 4.100 2.529 2.374 2.785 . 0 0 "[ . 1 . 2]" 1
123 1 26 LYS HA 1 26 LYS QE 5.500 . 5.500 4.625 3.939 5.263 . 0 0 "[ . 1 . 2]" 1
124 1 26 LYS HA 1 26 LYS HG3 4.110 . 4.110 2.585 2.433 2.724 . 0 0 "[ . 1 . 2]" 1
125 1 26 LYS HA 1 26 LYS HG2 4.150 . 4.150 3.180 3.034 3.347 . 0 0 "[ . 1 . 2]" 1
126 1 27 LYS H 1 27 LYS HB2 3.650 . 3.650 3.123 2.426 3.661 0.011 2 0 "[ . 1 . 2]" 1
127 1 27 LYS H 1 27 LYS HB3 3.650 . 3.650 3.058 2.234 3.640 . 0 0 "[ . 1 . 2]" 1
128 1 27 LYS HB2 1 27 LYS QZ 4.440 . 4.440 3.963 2.538 4.494 0.054 17 0 "[ . 1 . 2]" 1
129 1 27 LYS HB3 1 27 LYS QZ 4.440 . 4.440 3.893 1.716 4.591 0.151 3 0 "[ . 1 . 2]" 1
130 1 28 LYS H 1 28 LYS HB2 3.660 . 3.660 2.874 2.364 3.627 . 0 0 "[ . 1 . 2]" 1
131 1 28 LYS H 1 28 LYS HB3 3.660 . 3.660 2.726 2.278 3.647 . 0 0 "[ . 1 . 2]" 1
132 1 28 LYS H 1 28 LYS QG 4.210 . 4.210 3.666 2.070 4.251 0.041 18 0 "[ . 1 . 2]" 1
133 1 28 LYS HB2 1 28 LYS QZ 5.250 . 5.250 4.030 2.933 5.169 . 0 0 "[ . 1 . 2]" 1
134 1 28 LYS HB3 1 28 LYS QZ 5.250 . 5.250 4.165 3.234 4.467 . 0 0 "[ . 1 . 2]" 1
135 1 28 LYS HA 1 28 LYS QE 5.500 . 5.500 4.684 3.014 5.607 0.107 19 0 "[ . 1 . 2]" 1
136 1 22 ARG QG 1 23 LEU H 3.340 . 3.340 2.262 1.552 3.596 0.256 18 0 "[ . 1 . 2]" 1
137 1 29 LEU H 1 29 LEU QB 3.600 . 3.600 2.446 2.184 2.973 . 0 0 "[ . 1 . 2]" 1
138 1 4 LYS HA 1 4 LYS HG2 4.060 . 4.060 2.634 2.471 3.014 . 0 0 "[ . 1 . 2]" 1
139 1 4 LYS HA 1 4 LYS QE 5.500 . 5.500 4.596 3.024 5.190 . 0 0 "[ . 1 . 2]" 1
140 1 4 LYS HA 1 5 TRP H 3.290 . 3.290 2.445 2.281 2.610 . 0 0 "[ . 1 . 2]" 1
141 1 19 MET HA 1 28 LYS H 3.960 . 3.960 2.696 2.102 3.695 . 0 0 "[ . 1 . 2]" 1
142 1 22 ARG H 1 25 CYS HA 4.340 . 4.340 3.326 3.075 3.655 . 0 0 "[ . 1 . 2]" 1
143 1 8 THR HA 1 25 CYS H 4.210 . 4.210 2.085 1.924 2.273 . 0 0 "[ . 1 . 2]" 1
144 1 5 TRP HA 1 7 TRP H 4.370 . 4.370 3.712 3.420 3.969 . 0 0 "[ . 1 . 2]" 1
145 1 5 TRP HA 1 25 CYS H 4.830 . 4.830 4.401 3.849 4.850 0.020 9 0 "[ . 1 . 2]" 1
146 1 26 LYS H 1 27 LYS HA 5.160 . 5.160 4.840 4.462 5.144 . 0 0 "[ . 1 . 2]" 1
147 1 20 VAL HA 1 26 LYS H 5.290 . 5.290 4.943 4.712 5.149 . 0 0 "[ . 1 . 2]" 1
148 1 25 CYS HB3 1 26 LYS H 4.790 . 4.790 3.278 2.432 3.542 . 0 0 "[ . 1 . 2]" 1
149 1 19 MET HG2 1 26 LYS H 4.650 . 4.650 4.691 4.606 4.734 0.084 3 0 "[ . 1 . 2]" 1
150 1 19 MET HB3 1 26 LYS H 4.210 . 4.210 3.201 2.862 3.588 . 0 0 "[ . 1 . 2]" 1
151 1 20 VAL H 1 26 LYS HG3 5.500 . 5.500 5.515 5.366 5.610 0.110 16 0 "[ . 1 . 2]" 1
152 1 20 VAL H 1 26 LYS HG2 4.750 . 4.750 4.315 4.122 4.536 . 0 0 "[ . 1 . 2]" 1
153 1 17 LYS HB3 1 18 GLY H 4.650 . 4.650 3.559 2.869 4.329 . 0 0 "[ . 1 . 2]" 1
154 1 17 LYS HB2 1 18 GLY H 4.650 . 4.650 4.057 2.856 4.271 . 0 0 "[ . 1 . 2]" 1
155 1 20 VAL HB 1 21 CYS H 4.350 . 4.350 3.931 2.795 4.243 . 0 0 "[ . 1 . 2]" 1
156 1 24 TRP HB2 1 25 CYS H 3.520 . 3.520 2.699 2.445 2.837 . 0 0 "[ . 1 . 2]" 1
157 1 24 TRP HB3 1 25 CYS H 4.510 . 4.510 4.041 3.837 4.135 . 0 0 "[ . 1 . 2]" 1
158 1 9 CYS HB3 1 10 ASP H 4.430 . 4.430 3.591 3.458 3.785 . 0 0 "[ . 1 . 2]" 1
159 1 9 CYS HB2 1 10 ASP H 3.840 . 3.840 2.135 1.930 2.883 . 0 0 "[ . 1 . 2]" 1
160 1 7 TRP HB3 1 8 THR H 3.520 . 3.520 1.998 1.844 2.254 . 0 0 "[ . 1 . 2]" 1
161 1 7 TRP HB2 1 8 THR H 4.210 . 4.210 3.149 2.933 3.437 . 0 0 "[ . 1 . 2]" 1
162 1 9 CYS HB3 1 15 CYS H 4.270 . 4.270 3.441 2.711 4.015 . 0 0 "[ . 1 . 2]" 1
163 1 9 CYS HB2 1 15 CYS H 4.710 . 4.710 3.296 2.879 3.916 . 0 0 "[ . 1 . 2]" 1
164 1 5 TRP QB 1 6 MET H 4.060 . 4.060 3.572 3.459 3.719 . 0 0 "[ . 1 . 2]" 1
165 1 19 MET HB2 1 20 VAL H 4.190 . 4.190 3.645 3.381 3.957 . 0 0 "[ . 1 . 2]" 1
166 1 19 MET HG2 1 20 VAL H 4.490 . 4.490 4.023 3.768 4.420 . 0 0 "[ . 1 . 2]" 1
167 1 24 TRP HE1 1 26 LYS HG3 4.780 . 4.780 3.135 2.735 4.223 . 0 0 "[ . 1 . 2]" 1
168 1 24 TRP HE1 1 26 LYS QE 5.160 . 5.160 4.251 2.406 5.193 0.033 5 0 "[ . 1 . 2]" 1
169 1 7 TRP HA 1 7 TRP HE1 5.350 . 5.350 4.856 4.645 5.036 . 0 0 "[ . 1 . 2]" 1
170 1 20 VAL H 1 26 LYS H 3.840 . 3.840 2.893 2.631 3.174 . 0 0 "[ . 1 . 2]" 1
171 1 25 CYS H 1 26 LYS H 4.930 . 4.930 4.403 4.305 4.561 . 0 0 "[ . 1 . 2]" 1
172 1 26 LYS H 1 27 LYS H 4.870 . 4.870 4.319 4.155 4.430 . 0 0 "[ . 1 . 2]" 1
173 1 22 ARG H 1 26 LYS H 5.310 . 5.310 4.396 3.873 5.186 . 0 0 "[ . 1 . 2]" 1
174 1 5 TRP HD1 1 6 MET H 3.690 . 3.690 3.439 2.853 3.720 0.030 19 0 "[ . 1 . 2]" 1
175 1 14 LYS H 1 15 CYS H 4.620 . 4.620 4.473 4.220 4.553 . 0 0 "[ . 1 . 2]" 1
176 1 6 MET H 1 7 TRP H 3.690 . 3.690 2.392 2.209 2.566 . 0 0 "[ . 1 . 2]" 1
177 1 3 GLN HE21 1 7 TRP HE3 4.480 . 4.480 3.390 2.255 4.280 . 0 0 "[ . 1 . 2]" 1
178 1 18 GLY H 1 19 MET H 3.470 . 3.470 2.201 1.980 2.394 . 0 0 "[ . 1 . 2]" 1
179 1 24 TRP HD1 1 25 CYS H 4.580 . 4.580 3.313 3.101 3.491 . 0 0 "[ . 1 . 2]" 1
180 1 13 ARG H 1 13 ARG HE 4.570 . 4.570 3.718 3.307 4.684 0.114 11 0 "[ . 1 . 2]" 1
181 1 1 TYR QD 1 2 CYS H 4.340 . 4.340 3.554 2.861 4.140 . 0 0 "[ . 1 . 2]" 1
182 1 29 LEU H 1 30 TRP H 3.860 . 3.860 2.346 1.944 2.913 . 0 0 "[ . 1 . 2]" 1
183 1 24 TRP H 1 24 TRP HE3 3.930 . 3.930 2.818 2.506 3.347 . 0 0 "[ . 1 . 2]" 1
184 1 10 ASP H 1 13 ARG H 3.640 . 3.640 3.313 3.002 3.604 . 0 0 "[ . 1 . 2]" 1
185 1 27 LYS H 1 28 LYS H 4.710 . 4.710 4.536 4.458 4.632 . 0 0 "[ . 1 . 2]" 1
186 1 11 SER H 1 12 GLU H 3.540 . 3.540 2.422 2.208 2.720 . 0 0 "[ . 1 . 2]" 1
187 1 5 TRP H 1 6 MET H 5.020 . 5.020 2.598 2.461 2.873 . 0 0 "[ . 1 . 2]" 1
188 1 19 MET H 1 20 VAL H 4.740 . 4.740 4.350 4.281 4.434 . 0 0 "[ . 1 . 2]" 1
189 1 17 LYS H 1 18 GLY H 4.820 . 4.820 4.535 4.472 4.601 . 0 0 "[ . 1 . 2]" 1
190 1 2 CYS H 1 3 GLN H 4.580 . 4.580 4.369 3.970 4.548 . 0 0 "[ . 1 . 2]" 1
191 1 4 LYS HG3 1 7 TRP HZ3 5.500 . 5.500 3.812 2.908 4.944 . 0 0 "[ . 1 . 2]" 1
192 1 4 LYS HG3 1 7 TRP HH2 5.500 . 5.500 4.138 3.596 4.806 . 0 0 "[ . 1 . 2]" 1
193 1 4 LYS HG3 1 7 TRP HZ2 5.500 . 5.500 4.500 3.628 5.510 0.010 12 0 "[ . 1 . 2]" 1
194 1 4 LYS HG3 1 7 TRP HE3 5.500 . 5.500 3.947 3.343 5.120 . 0 0 "[ . 1 . 2]" 1
195 1 4 LYS HG3 1 5 TRP H 5.370 . 5.370 4.831 4.614 5.009 . 0 0 "[ . 1 . 2]" 1
196 1 4 LYS HG2 1 5 TRP H 4.650 . 4.650 4.181 3.739 4.727 0.077 9 0 "[ . 1 . 2]" 1
197 1 8 THR MG 1 9 CYS H 3.970 . 3.970 3.964 3.852 4.008 0.038 2 0 "[ . 1 . 2]" 1
198 1 4 LYS HB3 1 5 TRP H 3.110 . 3.110 2.333 1.978 2.638 . 0 0 "[ . 1 . 2]" 1
199 1 4 LYS HB2 1 5 TRP H 3.730 . 3.730 3.443 3.180 3.731 0.001 9 0 "[ . 1 . 2]" 1
200 1 4 LYS HB2 1 7 TRP HE3 5.220 . 5.220 4.224 3.809 5.196 . 0 0 "[ . 1 . 2]" 1
201 1 4 LYS HB2 1 7 TRP HZ2 5.500 . 5.500 4.957 4.495 5.510 0.010 12 0 "[ . 1 . 2]" 1
202 1 4 LYS HB2 1 7 TRP HD1 5.290 . 5.290 4.169 2.707 5.296 0.006 11 0 "[ . 1 . 2]" 1
203 1 28 LYS QG 1 29 LEU H 4.590 . 4.590 3.490 2.353 4.351 . 0 0 "[ . 1 . 2]" 1
204 1 28 LYS QG 1 30 TRP H 4.500 . 4.500 3.080 2.098 4.472 . 0 0 "[ . 1 . 2]" 1
205 1 7 TRP HB3 1 7 TRP HE3 3.650 . 3.650 3.051 2.560 3.346 . 0 0 "[ . 1 . 2]" 1
206 1 7 TRP HB2 1 7 TRP HE3 3.940 . 3.940 2.783 2.460 3.363 . 0 0 "[ . 1 . 2]" 1
207 1 17 LYS HA 1 19 MET H 4.040 . 4.040 2.942 2.659 3.374 . 0 0 "[ . 1 . 2]" 1
208 1 5 TRP HD1 1 6 MET HA 5.220 . 5.220 4.268 3.220 5.362 0.142 11 0 "[ . 1 . 2]" 1
209 1 1 TYR HA 1 1 TYR QD 4.030 . 4.030 2.913 2.453 3.742 . 0 0 "[ . 1 . 2]" 1
210 1 8 THR HA 1 24 TRP HD1 4.990 . 4.990 5.037 4.975 5.072 0.082 19 0 "[ . 1 . 2]" 1
211 1 27 LYS HA 1 27 LYS QZ 5.100 . 5.100 5.183 3.598 6.198 1.098 1 8 "[+ * ** 1 * .** -2]" 1
212 1 9 CYS H 1 24 TRP HA 3.720 . 3.720 3.009 2.841 3.230 . 0 0 "[ . 1 . 2]" 1
213 1 8 THR HA 1 24 TRP HA 3.610 . 3.610 1.850 1.781 1.931 . 0 0 "[ . 1 . 2]" 1
214 1 8 THR MG 1 24 TRP HD1 4.500 . 4.500 4.542 4.506 4.586 0.086 6 0 "[ . 1 . 2]" 1
215 1 6 MET HG2 1 7 TRP H 4.840 . 4.840 3.963 3.278 4.917 0.077 11 0 "[ . 1 . 2]" 1
216 1 6 MET HG3 1 7 TRP H 4.840 . 4.840 4.339 3.210 4.936 0.096 3 0 "[ . 1 . 2]" 1
217 1 6 MET HB2 1 7 TRP H 5.500 . 5.500 4.174 3.943 4.442 . 0 0 "[ . 1 . 2]" 1
218 1 6 MET HB3 1 7 TRP H 5.500 . 5.500 3.549 2.864 4.494 . 0 0 "[ . 1 . 2]" 1
219 1 10 ASP H 1 13 ARG HB2 3.620 . 3.620 2.647 1.646 3.057 . 0 0 "[ . 1 . 2]" 1
220 1 10 ASP H 1 13 ARG QG 4.670 . 4.670 4.373 2.394 4.744 0.074 16 0 "[ . 1 . 2]" 1
221 1 10 ASP H 1 13 ARG HB3 4.150 . 4.150 3.839 3.081 4.159 0.009 16 0 "[ . 1 . 2]" 1
222 1 8 THR MG 1 25 CYS H 4.810 . 4.810 3.268 3.155 3.378 . 0 0 "[ . 1 . 2]" 1
223 1 9 CYS HA 1 13 ARG H 5.460 . 5.460 4.878 4.588 5.292 . 0 0 "[ . 1 . 2]" 1
224 1 10 ASP QB 1 11 SER H 2.810 . 2.810 2.155 1.688 2.888 0.078 14 0 "[ . 1 . 2]" 1
225 1 21 CYS HB2 1 22 ARG H 4.450 . 4.450 4.325 4.171 4.443 . 0 0 "[ . 1 . 2]" 1
226 1 21 CYS HB3 1 22 ARG H 4.450 . 4.450 4.142 3.861 4.340 . 0 0 "[ . 1 . 2]" 1
227 1 10 ASP QB 1 12 GLU H 3.710 . 3.710 2.590 2.011 3.399 . 0 0 "[ . 1 . 2]" 1
228 1 10 ASP QB 1 13 ARG H 4.160 . 4.160 2.417 1.830 3.921 . 0 0 "[ . 1 . 2]" 1
229 1 13 ARG HB2 1 14 LYS H 4.590 . 4.590 4.297 4.187 4.350 . 0 0 "[ . 1 . 2]" 1
230 1 13 ARG QG 1 14 LYS H 4.520 . 4.520 4.382 4.075 4.640 0.120 14 0 "[ . 1 . 2]" 1
231 1 13 ARG HB3 1 14 LYS H 3.840 . 3.840 3.512 3.300 3.643 . 0 0 "[ . 1 . 2]" 1
232 1 14 LYS QG 1 15 CYS H 4.230 . 4.230 4.052 3.679 4.363 0.133 3 0 "[ . 1 . 2]" 1
233 1 14 LYS HB3 1 15 CYS H 4.300 . 4.300 3.457 2.619 4.028 . 0 0 "[ . 1 . 2]" 1
234 1 14 LYS HB2 1 15 CYS H 4.300 . 4.300 3.440 2.704 4.311 0.011 2 0 "[ . 1 . 2]" 1
235 1 4 LYS HB2 1 7 TRP HE1 5.360 . 5.360 4.353 3.295 5.281 . 0 0 "[ . 1 . 2]" 1
236 1 4 LYS HB2 1 7 TRP H 5.500 . 5.500 3.234 2.907 3.577 . 0 0 "[ . 1 . 2]" 1
237 1 23 LEU H 1 23 LEU HB2 4.180 . 4.180 2.526 2.303 2.649 . 0 0 "[ . 1 . 2]" 1
238 1 23 LEU H 1 23 LEU MD1 4.530 . 4.530 3.635 1.790 4.125 . 0 0 "[ . 1 . 2]" 1
239 1 26 LYS HG2 1 27 LYS H 4.560 . 4.560 3.112 2.434 3.611 . 0 0 "[ . 1 . 2]" 1
240 1 25 CYS HB2 1 26 LYS H 4.790 . 4.790 4.253 3.770 4.393 . 0 0 "[ . 1 . 2]" 1
241 1 26 LYS HG3 1 27 LYS H 3.440 . 3.440 3.102 2.596 3.447 0.007 17 0 "[ . 1 . 2]" 1
242 1 26 LYS HB2 1 27 LYS H 4.500 . 4.500 4.201 3.982 4.310 . 0 0 "[ . 1 . 2]" 1
243 1 26 LYS HB3 1 27 LYS H 4.500 . 4.500 4.157 3.855 4.354 . 0 0 "[ . 1 . 2]" 1
244 1 19 MET HG2 1 27 LYS H 4.790 . 4.790 4.076 3.403 4.811 0.021 11 0 "[ . 1 . 2]" 1
245 1 27 LYS HB3 1 28 LYS H 3.880 . 3.880 3.457 2.666 3.949 0.069 17 0 "[ . 1 . 2]" 1
246 1 27 LYS HB2 1 28 LYS H 3.880 . 3.880 3.241 2.148 3.986 0.106 7 0 "[ . 1 . 2]" 1
247 1 29 LEU QB 1 30 TRP H 4.060 . 4.060 2.893 1.988 3.917 . 0 0 "[ . 1 . 2]" 1
248 1 29 LEU MD2 1 30 TRP H 5.110 . 5.110 4.275 3.217 5.115 0.005 17 0 "[ . 1 . 2]" 1
249 1 29 LEU MD1 1 30 TRP H 5.110 . 5.110 4.359 2.182 5.147 0.037 5 0 "[ . 1 . 2]" 1
250 1 3 GLN HB3 1 3 GLN HE21 4.540 . 4.540 2.755 1.883 3.047 . 0 0 "[ . 1 . 2]" 1
251 1 3 GLN HB2 1 3 GLN HE21 4.540 . 4.540 3.931 3.439 4.195 . 0 0 "[ . 1 . 2]" 1
252 1 3 GLN HE21 1 3 GLN HG3 3.500 . 3.500 2.344 2.210 3.406 . 0 0 "[ . 1 . 2]" 1
253 1 3 GLN HE21 1 9 CYS HA 4.930 . 4.930 3.295 2.813 4.669 . 0 0 "[ . 1 . 2]" 1
254 1 3 GLN HA 1 3 GLN HE21 4.900 . 4.900 3.894 2.672 4.139 . 0 0 "[ . 1 . 2]" 1
255 1 3 GLN HE21 1 7 TRP HB2 4.540 . 4.540 3.694 2.874 4.242 . 0 0 "[ . 1 . 2]" 1
256 1 3 GLN HE21 1 7 TRP HB3 3.980 . 3.980 3.001 2.607 3.639 . 0 0 "[ . 1 . 2]" 1
257 1 3 GLN HE21 1 13 ARG HD2 5.300 . 5.300 3.930 2.763 5.319 0.019 9 0 "[ . 1 . 2]" 1
258 1 3 GLN HE21 1 9 CYS HB3 5.500 . 5.500 4.194 3.479 5.521 0.021 13 0 "[ . 1 . 2]" 1
259 1 3 GLN HE21 1 13 ARG HD3 5.300 . 5.300 4.490 3.522 5.305 0.005 17 0 "[ . 1 . 2]" 1
260 1 3 GLN HE21 1 13 ARG HB2 5.210 . 5.210 4.142 3.737 4.832 . 0 0 "[ . 1 . 2]" 1
261 1 3 GLN HE21 1 13 ARG QG 5.120 . 5.120 4.400 3.338 5.143 0.023 17 0 "[ . 1 . 2]" 1
262 1 3 GLN HE21 1 13 ARG HB3 4.490 . 4.490 3.326 2.941 3.872 . 0 0 "[ . 1 . 2]" 1
263 1 10 ASP H 1 11 SER H 5.170 . 5.170 4.190 3.964 4.355 . 0 0 "[ . 1 . 2]" 1
264 1 3 GLN HE21 1 8 THR H 5.230 . 5.230 3.268 2.682 4.720 . 0 0 "[ . 1 . 2]" 1
265 1 5 TRP HA 1 5 TRP HE3 4.870 . 4.870 4.355 4.170 4.629 . 0 0 "[ . 1 . 2]" 1
266 1 1 TYR HA 1 1 TYR QE 5.500 . 5.500 4.755 4.397 5.617 0.117 14 0 "[ . 1 . 2]" 1
267 1 7 TRP HA 1 7 TRP HE3 5.300 . 5.300 5.147 4.804 5.223 . 0 0 "[ . 1 . 2]" 1
268 1 4 LYS H 1 7 TRP HB2 4.440 . 4.440 2.526 2.086 3.179 . 0 0 "[ . 1 . 2]" 1
269 1 22 ARG HA 1 23 LEU HA 4.480 . 4.480 4.459 4.365 4.491 0.011 20 0 "[ . 1 . 2]" 1
270 1 3 GLN HA 1 7 TRP HB2 4.850 . 4.850 3.494 3.073 3.912 . 0 0 "[ . 1 . 2]" 1
271 1 3 GLN HA 1 7 TRP HB3 4.780 . 4.780 4.308 3.421 4.808 0.028 16 0 "[ . 1 . 2]" 1
272 1 9 CYS HB2 1 14 LYS HA 4.610 . 4.610 2.917 2.135 4.432 . 0 0 "[ . 1 . 2]" 1
273 1 9 CYS HB3 1 14 LYS HA 4.920 . 4.920 3.994 3.228 4.959 0.039 2 0 "[ . 1 . 2]" 1
274 1 3 GLN HB2 1 15 CYS HA 3.800 . 3.800 1.945 1.843 2.435 . 0 0 "[ . 1 . 2]" 1
275 1 3 GLN HB3 1 15 CYS HA 3.800 . 3.800 3.537 3.214 3.666 . 0 0 "[ . 1 . 2]" 1
276 1 3 GLN HG3 1 9 CYS HA 4.320 . 4.320 3.023 2.279 4.365 0.045 13 0 "[ . 1 . 2]" 1
277 1 3 GLN HB2 1 4 LYS H 4.730 . 4.730 4.000 3.699 4.290 . 0 0 "[ . 1 . 2]" 1
278 1 3 GLN HB3 1 4 LYS H 4.730 . 4.730 3.035 2.631 3.606 . 0 0 "[ . 1 . 2]" 1
279 1 9 CYS HA 1 13 ARG HB2 4.110 . 4.110 2.833 2.513 3.750 . 0 0 "[ . 1 . 2]" 1
280 1 9 CYS HA 1 13 ARG QG 5.060 . 5.060 4.475 3.153 5.126 0.066 13 0 "[ . 1 . 2]" 1
281 1 9 CYS HA 1 13 ARG HB3 4.350 . 4.350 3.343 2.853 4.079 . 0 0 "[ . 1 . 2]" 1
282 1 19 MET HA 1 27 LYS HA 4.430 . 4.430 2.316 1.948 3.333 . 0 0 "[ . 1 . 2]" 1
283 1 3 GLN HG2 1 15 CYS HA 4.470 . 4.470 3.226 2.723 4.485 0.015 13 0 "[ . 1 . 2]" 1
284 1 19 MET HG3 1 27 LYS HA 4.230 . 4.230 3.244 1.895 3.900 . 0 0 "[ . 1 . 2]" 1
285 1 19 MET HG2 1 27 LYS HA 3.430 . 3.430 2.287 1.833 3.457 0.027 7 0 "[ . 1 . 2]" 1
286 1 19 MET HB3 1 27 LYS HA 4.310 . 4.310 3.473 3.049 3.819 . 0 0 "[ . 1 . 2]" 1
287 1 4 LYS H 1 4 LYS HB2 4.010 . 4.010 2.469 2.374 2.534 . 0 0 "[ . 1 . 2]" 1
288 1 4 LYS H 1 4 LYS HG3 4.120 . 4.120 2.533 2.145 3.849 . 0 0 "[ . 1 . 2]" 1
289 1 4 LYS H 1 4 LYS HG2 4.640 . 4.640 3.453 2.333 3.719 . 0 0 "[ . 1 . 2]" 1
290 1 11 SER QB 1 12 GLU QG 5.040 . 5.040 3.515 2.811 4.526 . 0 0 "[ . 1 . 2]" 1
291 1 3 GLN HG3 1 15 CYS HA 4.820 . 4.820 3.449 2.320 4.150 . 0 0 "[ . 1 . 2]" 1
292 1 3 GLN HA 1 4 LYS HG3 5.430 . 5.430 3.800 3.322 5.434 0.004 9 0 "[ . 1 . 2]" 1
293 1 1 TYR QB 1 2 CYS H 3.330 . 3.330 2.327 1.897 3.159 . 0 0 "[ . 1 . 2]" 1
294 1 2 CYS H 1 2 CYS QB 3.440 . 3.440 2.582 2.200 3.271 . 0 0 "[ . 1 . 2]" 1
295 1 2 CYS QB 1 3 GLN H 3.270 . 3.270 3.094 2.441 3.457 0.187 2 0 "[ . 1 . 2]" 1
296 1 3 GLN H 1 3 GLN QB 3.430 . 3.430 2.544 2.440 2.704 . 0 0 "[ . 1 . 2]" 1
297 1 3 GLN QB 1 3 GLN HE21 3.780 . 3.780 2.703 1.875 2.978 . 0 0 "[ . 1 . 2]" 1
298 1 3 GLN QB 1 3 GLN HE22 4.580 . 4.580 3.695 3.424 3.793 . 0 0 "[ . 1 . 2]" 1
299 1 3 GLN QB 1 4 LYS H 4.150 . 4.150 2.945 2.578 3.429 . 0 0 "[ . 1 . 2]" 1
300 1 3 GLN QB 1 7 TRP HE3 4.750 . 4.750 2.989 2.380 3.360 . 0 0 "[ . 1 . 2]" 1
301 1 3 GLN QB 1 15 CYS HA 3.220 . 3.220 1.935 1.837 2.398 . 0 0 "[ . 1 . 2]" 1
302 1 3 GLN QB 1 16 CYS H 3.540 . 3.540 3.282 2.660 3.604 0.064 12 0 "[ . 1 . 2]" 1
303 1 3 GLN HE21 1 13 ARG QD 4.480 . 4.480 3.405 2.738 4.248 . 0 0 "[ . 1 . 2]" 1
304 1 5 TRP HD1 1 6 MET QB 4.480 . 4.480 3.764 3.259 4.370 . 0 0 "[ . 1 . 2]" 1
305 1 5 TRP HE1 1 6 MET QB 4.910 . 4.910 3.515 2.836 4.120 . 0 0 "[ . 1 . 2]" 1
306 1 5 TRP HZ2 1 6 MET QB 4.850 . 4.850 4.521 3.688 4.910 0.060 18 0 "[ . 1 . 2]" 1
307 1 6 MET HA 1 6 MET QG 3.510 . 3.510 2.796 2.362 3.377 . 0 0 "[ . 1 . 2]" 1
308 1 13 ARG HA 1 13 ARG QD 4.430 . 4.430 3.623 2.335 4.135 . 0 0 "[ . 1 . 2]" 1
309 1 14 LYS H 1 14 LYS QB 3.130 . 3.130 2.660 2.373 3.009 . 0 0 "[ . 1 . 2]" 1
310 1 14 LYS QB 1 15 CYS H 3.450 . 3.450 2.856 2.573 3.435 . 0 0 "[ . 1 . 2]" 1
311 1 15 CYS H 1 15 CYS QB 3.120 . 3.120 2.407 2.253 2.593 . 0 0 "[ . 1 . 2]" 1
312 1 15 CYS QB 1 16 CYS H 3.480 . 3.480 2.975 2.375 3.510 0.030 5 0 "[ . 1 . 2]" 1
313 1 16 CYS H 1 16 CYS QB 3.200 . 3.200 2.411 2.163 2.534 . 0 0 "[ . 1 . 2]" 1
314 1 16 CYS QB 1 17 LYS H 3.140 . 3.140 2.620 2.258 2.873 . 0 0 "[ . 1 . 2]" 1
315 1 17 LYS H 1 17 LYS QB 3.140 . 3.140 2.316 2.136 2.618 . 0 0 "[ . 1 . 2]" 1
316 1 17 LYS QB 1 17 LYS QZ 4.740 . 4.740 3.407 1.723 4.255 . 0 0 "[ . 1 . 2]" 1
317 1 17 LYS QB 1 18 GLY H 3.980 . 3.980 3.276 2.787 3.830 . 0 0 "[ . 1 . 2]" 1
318 1 17 LYS QG 1 18 GLY H 4.040 . 4.040 3.380 2.491 4.061 0.021 6 0 "[ . 1 . 2]" 1
319 1 19 MET HA 1 20 VAL QG 4.780 . 4.780 3.420 3.243 3.805 . 0 0 "[ . 1 . 2]" 1
320 1 20 VAL H 1 20 VAL QG 3.420 . 3.420 2.317 2.001 2.646 . 0 0 "[ . 1 . 2]" 1
321 1 20 VAL H 1 26 LYS QB 4.480 . 4.480 3.236 2.743 3.572 . 0 0 "[ . 1 . 2]" 1
322 1 20 VAL QG 1 21 CYS H 3.780 . 3.780 2.750 2.422 3.368 . 0 0 "[ . 1 . 2]" 1
323 1 20 VAL QG 1 21 CYS HA 4.660 . 4.660 3.979 3.757 4.313 . 0 0 "[ . 1 . 2]" 1
324 1 20 VAL QG 1 22 ARG H 4.610 . 4.610 4.243 3.787 4.624 0.014 12 0 "[ . 1 . 2]" 1
325 1 20 VAL QG 1 26 LYS H 4.380 . 4.380 3.600 2.796 4.182 . 0 0 "[ . 1 . 2]" 1
326 1 21 CYS H 1 21 CYS QB 2.990 . 2.990 2.291 2.230 2.330 . 0 0 "[ . 1 . 2]" 1
327 1 22 ARG H 1 22 ARG QB 3.320 . 3.320 2.683 2.522 2.860 . 0 0 "[ . 1 . 2]" 1
328 1 22 ARG HA 1 22 ARG QD 3.800 . 3.800 2.979 1.990 4.006 0.206 8 0 "[ . 1 . 2]" 1
329 1 22 ARG QB 1 22 ARG HE 3.960 . 3.960 3.379 2.014 3.989 0.029 16 0 "[ . 1 . 2]" 1
330 1 22 ARG QB 1 23 LEU H 4.220 . 4.220 2.441 1.535 3.103 . 0 0 "[ . 1 . 2]" 1
331 1 23 LEU H 1 23 LEU QB 3.390 . 3.390 2.419 2.160 2.583 . 0 0 "[ . 1 . 2]" 1
332 1 23 LEU H 1 23 LEU QD 3.890 . 3.890 3.041 1.717 3.741 . 0 0 "[ . 1 . 2]" 1
333 1 23 LEU HA 1 23 LEU QD 3.450 . 3.450 2.185 2.020 3.008 . 0 0 "[ . 1 . 2]" 1
334 1 23 LEU QB 1 24 TRP HE3 4.030 . 4.030 2.193 1.973 2.754 . 0 0 "[ . 1 . 2]" 1
335 1 23 LEU QB 1 24 TRP HZ3 4.720 . 4.720 3.162 2.820 3.678 . 0 0 "[ . 1 . 2]" 1
336 1 23 LEU QD 1 24 TRP H 4.990 . 4.990 4.018 3.415 4.261 . 0 0 "[ . 1 . 2]" 1
337 1 23 LEU QD 1 24 TRP HE3 4.410 . 4.410 3.184 2.151 3.680 . 0 0 "[ . 1 . 2]" 1
338 1 23 LEU QD 1 24 TRP HZ3 3.980 . 3.980 3.016 2.184 3.924 . 0 0 "[ . 1 . 2]" 1
339 1 24 TRP HE1 1 26 LYS QB 4.880 . 4.880 2.629 2.016 3.422 . 0 0 "[ . 1 . 2]" 1
340 1 25 CYS H 1 25 CYS QB 3.110 . 3.110 2.341 2.297 2.392 . 0 0 "[ . 1 . 2]" 1
341 1 25 CYS QB 1 26 LYS H 4.020 . 4.020 3.172 2.404 3.394 . 0 0 "[ . 1 . 2]" 1
342 1 26 LYS H 1 26 LYS QB 3.330 . 3.330 2.401 2.279 2.629 . 0 0 "[ . 1 . 2]" 1
343 1 26 LYS QB 1 26 LYS QZ 4.520 . 4.520 3.640 2.914 3.986 . 0 0 "[ . 1 . 2]" 1
344 1 26 LYS QB 1 27 LYS H 3.900 . 3.900 3.722 3.511 3.842 . 0 0 "[ . 1 . 2]" 1
345 1 27 LYS H 1 27 LYS QB 3.140 . 3.140 2.545 2.107 2.788 . 0 0 "[ . 1 . 2]" 1
346 1 27 LYS H 1 27 LYS QG 3.570 . 3.570 2.238 1.873 3.782 0.212 8 0 "[ . 1 . 2]" 1
347 1 27 LYS HA 1 27 LYS QG 3.610 . 3.610 2.995 2.403 3.368 . 0 0 "[ . 1 . 2]" 1
348 1 27 LYS QG 1 28 LYS H 4.060 . 4.060 3.816 2.478 4.171 0.111 4 0 "[ . 1 . 2]" 1
349 1 29 LEU H 1 29 LEU QD 4.000 . 4.000 2.932 1.658 3.788 . 0 0 "[ . 1 . 2]" 1
350 1 29 LEU HA 1 29 LEU QD 3.680 . 3.680 2.391 2.041 3.444 . 0 0 "[ . 1 . 2]" 1
351 1 29 LEU QD 1 30 TRP H 4.500 . 4.500 3.696 2.177 4.360 . 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 10
_Distance_constraint_stats_list.Viol_count 67
_Distance_constraint_stats_list.Viol_total 90.353
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0435
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0226
_Distance_constraint_stats_list.Viol_average_violations_only 0.0674
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 3.742 0.172 17 0 "[ . 1 . 2]"
1 16 CYS 0.467 0.078 3 0 "[ . 1 . 2]"
1 19 MET 0.467 0.078 3 0 "[ . 1 . 2]"
1 20 VAL 0.309 0.044 4 0 "[ . 1 . 2]"
1 22 ARG 3.742 0.172 17 0 "[ . 1 . 2]"
1 26 LYS 0.309 0.044 4 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 4 LYS O 1 7 TRP H 2.300 . 2.300 1.990 1.886 2.165 . 0 0 "[ . 1 . 2]" 2
2 1 4 LYS O 1 7 TRP N 3.300 . 3.300 2.877 2.814 3.002 . 0 0 "[ . 1 . 2]" 2
3 1 20 VAL O 1 26 LYS H 2.300 . 2.300 2.249 1.984 2.344 0.044 4 0 "[ . 1 . 2]" 2
4 1 20 VAL O 1 26 LYS N 3.300 . 3.300 3.204 2.964 3.320 0.020 4 0 "[ . 1 . 2]" 2
5 1 20 VAL H 1 26 LYS O 2.300 . 2.300 1.722 1.627 1.936 . 0 0 "[ . 1 . 2]" 2
6 1 20 VAL N 1 26 LYS O 3.300 . 3.300 2.682 2.604 2.889 . 0 0 "[ . 1 . 2]" 2
7 1 9 CYS H 1 22 ARG O 2.300 . 2.300 2.439 2.394 2.472 0.172 17 0 "[ . 1 . 2]" 2
8 1 9 CYS N 1 22 ARG O 3.300 . 3.300 3.348 3.291 3.381 0.081 16 0 "[ . 1 . 2]" 2
9 1 16 CYS O 1 19 MET H 2.300 . 2.300 2.286 2.148 2.378 0.078 3 0 "[ . 1 . 2]" 2
10 1 16 CYS O 1 19 MET N 3.300 . 3.300 3.087 2.957 3.246 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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