NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
575503 |
2rty   |
11535 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rty
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 454
_Distance_constraint_stats_list.Viol_count 220
_Distance_constraint_stats_list.Viol_total 31.140
_Distance_constraint_stats_list.Viol_max 0.021
_Distance_constraint_stats_list.Viol_rms 0.0015
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0002
_Distance_constraint_stats_list.Viol_average_violations_only 0.0071
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 HIS 0.000 0.000 16 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 ALA 0.068 0.004 10 0 "[ . 1 . 2]"
1 10 VAL 0.360 0.017 1 0 "[ . 1 . 2]"
1 11 ARG 0.065 0.004 10 0 "[ . 1 . 2]"
1 12 CYS 0.490 0.016 18 0 "[ . 1 . 2]"
1 13 LEU 1.185 0.021 9 0 "[ . 1 . 2]"
1 14 ALA 0.088 0.005 1 0 "[ . 1 . 2]"
1 15 GLN 0.299 0.010 10 0 "[ . 1 . 2]"
1 16 ARG 0.409 0.021 9 0 "[ . 1 . 2]"
1 17 ARG 0.026 0.003 13 0 "[ . 1 . 2]"
1 18 LYS 0.112 0.006 7 0 "[ . 1 . 2]"
1 19 GLY 0.008 0.001 12 0 "[ . 1 . 2]"
1 20 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 16 0 "[ . 1 . 2]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ARG 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 23 LYS H 1 23 LYS HB2 . . 4.050 2.850 2.198 3.183 . 0 0 "[ . 1 . 2]" 1
2 1 23 LYS H 1 23 LYS HB3 . . 4.050 2.992 2.530 3.688 . 0 0 "[ . 1 . 2]" 1
3 1 23 LYS H 1 23 LYS HD3 . . 5.500 4.991 4.092 5.487 . 0 0 "[ . 1 . 2]" 1
4 1 23 LYS H 1 23 LYS HD2 . . 5.500 5.145 4.194 5.496 . 0 0 "[ . 1 . 2]" 1
5 1 23 LYS H 1 23 LYS HG2 . . 5.400 4.668 4.336 4.969 . 0 0 "[ . 1 . 2]" 1
6 1 23 LYS H 1 23 LYS HG3 . . 5.400 4.491 3.770 5.014 . 0 0 "[ . 1 . 2]" 1
7 1 5 HIS H 1 5 HIS HB2 . . 3.630 2.411 2.164 2.711 . 0 0 "[ . 1 . 2]" 1
8 1 5 HIS H 1 5 HIS HB3 . . 3.630 2.942 2.387 3.580 . 0 0 "[ . 1 . 2]" 1
9 1 28 VAL H 1 28 VAL HB . . 3.110 2.616 2.590 2.660 . 0 0 "[ . 1 . 2]" 1
10 1 28 VAL H 1 28 VAL QG . . 3.110 2.316 2.196 2.406 . 0 0 "[ . 1 . 2]" 1
11 1 29 CYS H 1 29 CYS HB3 . . 3.720 3.645 3.597 3.716 . 0 0 "[ . 1 . 2]" 1
12 1 29 CYS H 1 29 CYS HB2 . . 3.160 2.429 2.363 2.559 . 0 0 "[ . 1 . 2]" 1
13 1 27 CYS H 1 27 CYS HB2 . . 3.620 2.682 2.158 3.241 . 0 0 "[ . 1 . 2]" 1
14 1 27 CYS H 1 27 CYS HB3 . . 3.620 3.042 2.386 3.613 . 0 0 "[ . 1 . 2]" 1
15 1 22 CYS H 1 22 CYS HB3 . . 3.480 3.234 2.700 3.478 . 0 0 "[ . 1 . 2]" 1
16 1 30 ARG H 1 30 ARG HB2 . . 3.970 2.596 2.097 3.888 . 0 0 "[ . 1 . 2]" 1
17 1 30 ARG H 1 30 ARG HB3 . . 3.970 3.556 3.115 3.859 . 0 0 "[ . 1 . 2]" 1
18 1 30 ARG H 1 30 ARG QG . . 3.670 2.842 2.112 3.576 . 0 0 "[ . 1 . 2]" 1
19 1 21 LYS H 1 21 LYS QE . . 5.500 4.848 4.508 5.224 . 0 0 "[ . 1 . 2]" 1
20 1 21 LYS H 1 21 LYS HB2 . . 4.190 3.932 3.892 3.978 . 0 0 "[ . 1 . 2]" 1
21 1 21 LYS H 1 21 LYS HB3 . . 3.760 3.530 3.437 3.581 . 0 0 "[ . 1 . 2]" 1
22 1 21 LYS H 1 21 LYS HG2 . . 4.430 2.412 2.311 2.691 . 0 0 "[ . 1 . 2]" 1
23 1 21 LYS H 1 21 LYS HG3 . . 4.430 4.018 3.875 4.193 . 0 0 "[ . 1 . 2]" 1
24 1 21 LYS H 1 21 LYS QD . . 5.500 3.219 2.793 3.676 . 0 0 "[ . 1 . 2]" 1
25 1 2 SER H 1 2 SER QB . . 3.500 2.919 2.320 3.442 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS H 1 3 CYS HB3 . . 3.750 2.939 2.423 3.741 . 0 0 "[ . 1 . 2]" 1
27 1 3 CYS H 1 3 CYS HB2 . . 3.750 2.694 2.275 3.706 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS HA 1 4 ASP H . . 2.990 2.314 2.187 2.951 . 0 0 "[ . 1 . 2]" 1
29 1 6 SER H 1 6 SER QB . . 2.800 2.362 2.057 2.751 . 0 0 "[ . 1 . 2]" 1
30 1 7 ALA H 1 7 ALA MB . . 2.800 2.122 2.027 2.235 . 0 0 "[ . 1 . 2]" 1
31 1 8 CYS H 1 8 CYS HB2 . . 3.620 2.395 2.288 2.533 . 0 0 "[ . 1 . 2]" 1
32 1 8 CYS H 1 8 CYS HB3 . . 3.620 3.158 2.648 3.594 . 0 0 "[ . 1 . 2]" 1
33 1 10 VAL H 1 10 VAL HB . . 2.920 2.547 2.521 2.599 . 0 0 "[ . 1 . 2]" 1
34 1 10 VAL H 1 10 VAL MG1 . . 3.780 3.769 3.767 3.771 . 0 0 "[ . 1 . 2]" 1
35 1 11 ARG H 1 11 ARG QD . . 4.480 4.357 4.126 4.473 . 0 0 "[ . 1 . 2]" 1
36 1 12 CYS H 1 12 CYS QB . . 2.840 2.269 2.266 2.270 . 0 0 "[ . 1 . 2]" 1
37 1 13 LEU H 1 13 LEU HG . . 3.290 3.069 3.068 3.071 . 0 0 "[ . 1 . 2]" 1
38 1 13 LEU H 1 13 LEU HB2 . . 3.510 3.479 3.478 3.480 . 0 0 "[ . 1 . 2]" 1
39 1 13 LEU H 1 13 LEU HB3 . . 3.480 2.161 2.161 2.162 . 0 0 "[ . 1 . 2]" 1
40 1 14 ALA H 1 14 ALA MB . . 2.640 2.236 2.144 2.276 . 0 0 "[ . 1 . 2]" 1
41 1 15 GLN H 1 15 GLN HG3 . . 5.450 3.677 3.676 3.677 . 0 0 "[ . 1 . 2]" 1
42 1 16 ARG H 1 16 ARG HA . . 2.710 2.275 2.274 2.275 . 0 0 "[ . 1 . 2]" 1
43 1 16 ARG H 1 16 ARG QD . . 4.860 3.988 2.633 4.756 . 0 0 "[ . 1 . 2]" 1
44 1 16 ARG H 1 16 ARG HB3 . . 4.110 4.021 4.011 4.027 . 0 0 "[ . 1 . 2]" 1
45 1 16 ARG H 1 16 ARG HB2 . . 4.110 3.688 3.679 3.705 . 0 0 "[ . 1 . 2]" 1
46 1 16 ARG H 1 16 ARG QG . . 3.230 2.761 2.570 2.901 . 0 0 "[ . 1 . 2]" 1
47 1 18 LYS HA 1 18 LYS QD . . 4.710 3.582 2.267 4.212 . 0 0 "[ . 1 . 2]" 1
48 1 17 ARG H 1 17 ARG QB . . 3.910 2.759 2.740 2.776 . 0 0 "[ . 1 . 2]" 1
49 1 17 ARG QB 1 19 GLY H . . 4.420 3.012 3.008 3.018 . 0 0 "[ . 1 . 2]" 1
50 1 17 ARG H 1 17 ARG QG . . 2.800 2.741 2.712 2.796 . 0 0 "[ . 1 . 2]" 1
51 1 26 ASP H 1 26 ASP HB3 . . 3.760 3.578 3.472 3.638 . 0 0 "[ . 1 . 2]" 1
52 1 23 LYS H 1 27 CYS HA . . 5.270 3.410 3.144 3.635 . 0 0 "[ . 1 . 2]" 1
53 1 23 LYS HB2 1 24 ASN H . . 5.500 4.607 4.549 4.649 . 0 0 "[ . 1 . 2]" 1
54 1 23 LYS HB3 1 24 ASN H . . 5.500 4.296 3.933 4.519 . 0 0 "[ . 1 . 2]" 1
55 1 23 LYS HG2 1 24 ASN H . . 5.500 4.344 3.453 5.330 . 0 0 "[ . 1 . 2]" 1
56 1 23 LYS HG3 1 24 ASN H . . 5.500 4.266 3.446 5.202 . 0 0 "[ . 1 . 2]" 1
57 1 23 LYS H 1 28 VAL HB . . 5.500 5.293 4.400 5.483 . 0 0 "[ . 1 . 2]" 1
58 1 23 LYS H 1 26 ASP HB3 . . 5.070 4.374 3.805 4.954 . 0 0 "[ . 1 . 2]" 1
59 1 23 LYS H 1 26 ASP HA . . 5.500 4.448 4.317 4.877 . 0 0 "[ . 1 . 2]" 1
60 1 27 CYS HB2 1 28 VAL H . . 4.630 4.518 4.363 4.603 . 0 0 "[ . 1 . 2]" 1
61 1 27 CYS HB3 1 28 VAL H . . 4.630 4.164 3.751 4.500 . 0 0 "[ . 1 . 2]" 1
62 1 5 HIS H 1 5 HIS HD2 . . 5.220 4.100 2.382 5.217 . 0 0 "[ . 1 . 2]" 1
63 1 5 HIS H 1 6 SER H . . 3.920 2.657 2.456 2.754 . 0 0 "[ . 1 . 2]" 1
64 1 23 LYS H 1 25 GLY H . . 5.280 3.401 3.109 3.978 . 0 0 "[ . 1 . 2]" 1
65 1 4 ASP H 1 5 HIS H . . 5.120 4.320 3.457 4.584 . 0 0 "[ . 1 . 2]" 1
66 1 5 HIS H 1 8 CYS H . . 5.500 5.092 5.010 5.180 . 0 0 "[ . 1 . 2]" 1
67 1 21 LYS H 1 28 VAL H . . 3.610 3.384 3.134 3.594 . 0 0 "[ . 1 . 2]" 1
68 1 27 CYS H 1 28 VAL H . . 4.430 4.110 3.911 4.250 . 0 0 "[ . 1 . 2]" 1
69 1 28 VAL H 1 29 CYS H . . 4.610 4.524 4.462 4.582 . 0 0 "[ . 1 . 2]" 1
70 1 23 LYS H 1 28 VAL H . . 4.780 3.757 3.141 4.083 . 0 0 "[ . 1 . 2]" 1
71 1 21 LYS H 1 29 CYS H . . 5.430 4.917 4.852 4.967 . 0 0 "[ . 1 . 2]" 1
72 1 29 CYS H 1 30 ARG H . . 4.380 4.346 4.258 4.380 . 0 0 "[ . 1 . 2]" 1
73 1 29 CYS H 1 30 ARG HA . . 5.120 5.013 4.788 5.113 . 0 0 "[ . 1 . 2]" 1
74 1 28 VAL HB 1 29 CYS H . . 4.050 3.974 3.851 4.050 . 0 0 "[ . 1 . 2]" 1
75 1 17 ARG QG 1 29 CYS H . . 5.500 5.446 5.348 5.489 . 0 0 "[ . 1 . 2]" 1
76 1 21 LYS HG3 1 22 CYS H . . 4.980 4.190 3.755 4.401 . 0 0 "[ . 1 . 2]" 1
77 1 21 LYS HG2 1 22 CYS H . . 4.980 4.219 3.924 4.347 . 0 0 "[ . 1 . 2]" 1
78 1 21 LYS HB2 1 22 CYS H . . 3.840 2.431 2.290 2.536 . 0 0 "[ . 1 . 2]" 1
79 1 21 LYS HB3 1 22 CYS H . . 3.710 3.683 3.598 3.707 . 0 0 "[ . 1 . 2]" 1
80 1 5 HIS HB2 1 22 CYS H . . 5.500 4.616 3.880 5.500 . 0 0 "[ . 1 . 2]" 1
81 1 5 HIS HB3 1 22 CYS H . . 5.500 5.204 4.444 5.500 . 16 0 "[ . 1 . 2]" 1
82 1 5 HIS HA 1 22 CYS H . . 5.320 3.919 3.537 4.257 . 0 0 "[ . 1 . 2]" 1
83 1 21 LYS HA 1 22 CYS H . . 2.900 2.404 2.361 2.470 . 0 0 "[ . 1 . 2]" 1
84 1 26 ASP HA 1 27 CYS H . . 2.990 2.354 2.140 2.597 . 0 0 "[ . 1 . 2]" 1
85 1 22 CYS H 1 28 VAL H . . 5.500 4.949 4.864 5.028 . 0 0 "[ . 1 . 2]" 1
86 1 22 CYS H 1 23 LYS H . . 5.410 4.516 4.053 4.604 . 0 0 "[ . 1 . 2]" 1
87 1 23 LYS H 1 27 CYS H . . 5.500 4.512 4.293 4.912 . 0 0 "[ . 1 . 2]" 1
88 1 1 PHE HA 1 2 SER H . . 2.940 2.382 2.189 2.675 . 0 0 "[ . 1 . 2]" 1
89 1 21 LYS H 1 29 CYS HA . . 4.430 3.523 3.415 3.599 . 0 0 "[ . 1 . 2]" 1
90 1 20 GLY HA3 1 21 LYS H . . 3.560 2.257 2.231 2.275 . 0 0 "[ . 1 . 2]" 1
91 1 1 PHE HB2 1 2 SER H . . 4.240 3.619 2.099 4.182 . 0 0 "[ . 1 . 2]" 1
92 1 1 PHE HB3 1 2 SER H . . 4.240 2.840 2.112 3.867 . 0 0 "[ . 1 . 2]" 1
93 1 21 LYS H 1 28 VAL HB . . 4.230 3.415 3.141 3.527 . 0 0 "[ . 1 . 2]" 1
94 1 21 LYS H 1 28 VAL QG . . 4.480 3.922 3.734 4.021 . 0 0 "[ . 1 . 2]" 1
95 1 1 PHE QD 1 2 SER H . . 4.860 3.382 2.083 4.129 . 0 0 "[ . 1 . 2]" 1
96 1 21 LYS H 1 30 ARG H . . 4.730 4.329 4.143 4.533 . 0 0 "[ . 1 . 2]" 1
97 1 21 LYS H 1 22 CYS H . . 4.610 4.370 4.355 4.385 . 0 0 "[ . 1 . 2]" 1
98 1 2 SER H 1 3 CYS H . . 4.140 3.460 2.021 4.139 . 0 0 "[ . 1 . 2]" 1
99 1 24 ASN H 1 25 GLY H . . 4.260 2.791 2.705 2.870 . 0 0 "[ . 1 . 2]" 1
100 1 2 SER HA 1 3 CYS H . . 3.060 2.404 2.139 2.962 . 0 0 "[ . 1 . 2]" 1
101 1 5 HIS HA 1 8 CYS H . . 3.970 3.730 3.661 3.833 . 0 0 "[ . 1 . 2]" 1
102 1 9 ALA HA 1 12 CYS H . . 4.020 3.781 3.780 3.782 . 0 0 "[ . 1 . 2]" 1
103 1 6 SER QB 1 8 CYS H . . 4.730 4.641 4.536 4.725 . 0 0 "[ . 1 . 2]" 1
104 1 2 SER QB 1 4 ASP H . . 5.500 4.497 2.416 5.312 . 0 0 "[ . 1 . 2]" 1
105 1 12 CYS H 1 19 GLY HA3 . . 5.500 5.353 5.344 5.355 . 0 0 "[ . 1 . 2]" 1
106 1 10 VAL HA 1 12 CYS H . . 4.660 3.840 3.839 3.840 . 0 0 "[ . 1 . 2]" 1
107 1 2 SER QB 1 3 CYS H . . 3.890 3.536 3.062 3.888 . 0 0 "[ . 1 . 2]" 1
108 1 3 CYS H 1 25 GLY HA3 . . 5.500 5.351 4.961 5.500 . 0 0 "[ . 1 . 2]" 1
109 1 3 CYS H 1 25 GLY HA2 . . 4.670 3.999 3.511 4.311 . 0 0 "[ . 1 . 2]" 1
110 1 11 ARG QD 1 12 CYS H . . 5.500 5.440 5.306 5.499 . 0 0 "[ . 1 . 2]" 1
111 1 4 ASP H 1 4 ASP HB2 . . 3.820 2.251 2.068 3.064 . 0 0 "[ . 1 . 2]" 1
112 1 12 CYS H 1 17 ARG QB . . 5.450 5.217 5.200 5.230 . 0 0 "[ . 1 . 2]" 1
113 1 10 VAL HB 1 12 CYS H . . 4.870 4.655 4.644 4.662 . 0 0 "[ . 1 . 2]" 1
114 1 11 ARG QB 1 12 CYS H . . 3.030 2.982 2.977 3.009 . 0 0 "[ . 1 . 2]" 1
115 1 12 CYS H 1 13 LEU HG . . 4.800 4.691 4.690 4.692 . 0 0 "[ . 1 . 2]" 1
116 1 11 ARG HG2 1 12 CYS H . . 4.980 4.466 4.017 4.718 . 0 0 "[ . 1 . 2]" 1
117 1 11 ARG HG3 1 12 CYS H . . 4.980 4.827 4.468 4.976 . 0 0 "[ . 1 . 2]" 1
118 1 12 CYS H 1 14 ALA MB . . 5.250 4.442 4.361 4.498 . 0 0 "[ . 1 . 2]" 1
119 1 7 ALA MB 1 8 CYS H . . 3.030 2.482 2.335 2.648 . 0 0 "[ . 1 . 2]" 1
120 1 8 CYS H 1 9 ALA H . . 3.320 2.674 2.641 2.721 . 0 0 "[ . 1 . 2]" 1
121 1 11 ARG H 1 12 CYS H . . 2.920 2.664 2.663 2.665 . 0 0 "[ . 1 . 2]" 1
122 1 7 ALA H 1 8 CYS H . . 3.110 2.873 2.833 2.918 . 0 0 "[ . 1 . 2]" 1
123 1 12 CYS H 1 13 LEU H . . 3.060 2.453 2.452 2.454 . 0 0 "[ . 1 . 2]" 1
124 1 2 SER H 1 4 ASP H . . 4.990 4.716 3.644 4.985 . 0 0 "[ . 1 . 2]" 1
125 1 11 ARG QB 1 13 LEU H . . 5.500 5.143 5.124 5.184 . 0 0 "[ . 1 . 2]" 1
126 1 17 ARG QB 1 30 ARG H . . 4.500 3.602 3.457 3.762 . 0 0 "[ . 1 . 2]" 1
127 1 28 VAL HB 1 30 ARG H . . 5.500 5.456 5.393 5.497 . 0 0 "[ . 1 . 2]" 1
128 1 12 CYS QB 1 13 LEU H . . 3.810 2.431 2.429 2.433 . 0 0 "[ . 1 . 2]" 1
129 1 12 CYS QB 1 20 GLY H . . 4.250 2.637 2.523 2.774 . 0 0 "[ . 1 . 2]" 1
130 1 5 HIS HB2 1 6 SER H . . 4.150 3.628 2.893 4.140 . 0 0 "[ . 1 . 2]" 1
131 1 5 HIS HB3 1 6 SER H . . 4.150 3.187 2.747 3.816 . 0 0 "[ . 1 . 2]" 1
132 1 19 GLY HA3 1 20 GLY H . . 3.340 2.573 2.515 2.621 . 0 0 "[ . 1 . 2]" 1
133 1 20 GLY HA2 1 30 ARG H . . 5.200 2.234 1.996 2.496 . 0 0 "[ . 1 . 2]" 1
134 1 20 GLY H 1 29 CYS HA . . 4.710 4.387 4.318 4.444 . 0 0 "[ . 1 . 2]" 1
135 1 29 CYS HA 1 30 ARG H . . 3.150 2.141 2.139 2.143 . 0 0 "[ . 1 . 2]" 1
136 1 5 HIS HD2 1 6 SER H . . 5.180 4.800 3.966 5.179 . 0 0 "[ . 1 . 2]" 1
137 1 6 SER H 1 9 ALA H . . 4.660 4.554 4.519 4.605 . 0 0 "[ . 1 . 2]" 1
138 1 6 SER H 1 7 ALA H . . 3.040 2.767 2.650 2.823 . 0 0 "[ . 1 . 2]" 1
139 1 20 GLY H 1 21 LYS H . . 4.310 4.185 4.154 4.219 . 0 0 "[ . 1 . 2]" 1
140 1 6 SER H 1 8 CYS H . . 4.380 4.171 4.046 4.288 . 0 0 "[ . 1 . 2]" 1
141 1 19 GLY HA2 1 30 ARG H . . 5.470 5.163 5.072 5.258 . 0 0 "[ . 1 . 2]" 1
142 1 13 LEU HA 1 16 ARG H . . 4.240 4.000 3.999 4.001 . 0 0 "[ . 1 . 2]" 1
143 1 14 ALA H 1 15 GLN HA . . 5.500 5.046 5.045 5.047 . 0 0 "[ . 1 . 2]" 1
144 1 8 CYS HA 1 11 ARG H . . 3.970 3.492 3.468 3.512 . 0 0 "[ . 1 . 2]" 1
145 1 9 ALA HA 1 11 ARG H . . 5.060 4.837 4.835 4.837 . 0 0 "[ . 1 . 2]" 1
146 1 6 SER QB 1 7 ALA H . . 3.220 2.308 2.162 2.498 . 0 0 "[ . 1 . 2]" 1
147 1 10 VAL HA 1 14 ALA H . . 4.300 3.983 3.982 3.984 . 0 0 "[ . 1 . 2]" 1
148 1 4 ASP HB2 1 7 ALA H . . 4.100 3.651 3.281 4.099 . 0 0 "[ . 1 . 2]" 1
149 1 15 GLN HG2 1 16 ARG H . . 5.260 5.143 5.138 5.144 . 0 0 "[ . 1 . 2]" 1
150 1 15 GLN HG3 1 16 ARG H . . 5.500 5.323 5.320 5.327 . 0 0 "[ . 1 . 2]" 1
151 1 14 ALA H 1 15 GLN HG3 . . 5.460 5.464 5.463 5.465 0.005 1 0 "[ . 1 . 2]" 1
152 1 11 ARG H 1 12 CYS QB . . 5.220 4.576 4.572 4.577 . 0 0 "[ . 1 . 2]" 1
153 1 12 CYS QB 1 14 ALA H . . 5.490 4.352 4.352 4.353 . 0 0 "[ . 1 . 2]" 1
154 1 10 VAL HB 1 11 ARG H . . 3.030 2.439 2.426 2.446 . 0 0 "[ . 1 . 2]" 1
155 1 11 ARG H 1 11 ARG QB . . 2.740 2.222 2.185 2.247 . 0 0 "[ . 1 . 2]" 1
156 1 13 LEU HG 1 14 ALA H . . 3.430 2.377 2.376 2.379 . 0 0 "[ . 1 . 2]" 1
157 1 13 LEU HB3 1 14 ALA H . . 3.760 3.741 3.740 3.742 . 0 0 "[ . 1 . 2]" 1
158 1 7 ALA MB 1 11 ARG H . . 5.040 4.579 4.491 4.658 . 0 0 "[ . 1 . 2]" 1
159 1 9 ALA MB 1 11 ARG H . . 5.410 4.566 4.556 4.580 . 0 0 "[ . 1 . 2]" 1
160 1 10 VAL MG2 1 11 ARG H . . 3.950 3.741 3.693 3.781 . 0 0 "[ . 1 . 2]" 1
161 1 10 VAL MG1 1 11 ARG H . . 3.540 3.368 3.315 3.445 . 0 0 "[ . 1 . 2]" 1
162 1 13 LEU QD 1 14 ALA H . . 4.670 3.256 3.254 3.259 . 0 0 "[ . 1 . 2]" 1
163 1 13 LEU QD 1 19 GLY H . . 4.580 4.325 4.318 4.334 . 0 0 "[ . 1 . 2]" 1
164 1 13 LEU HG 1 16 ARG H . . 5.500 5.520 5.519 5.521 0.021 9 0 "[ . 1 . 2]" 1
165 1 8 CYS HB3 1 9 ALA H . . 4.480 2.994 2.454 3.583 . 0 0 "[ . 1 . 2]" 1
166 1 15 GLN HB2 1 17 ARG H . . 4.670 4.671 4.671 4.673 0.003 13 0 "[ . 1 . 2]" 1
167 1 15 GLN HB3 1 17 ARG H . . 4.670 4.563 4.561 4.567 . 0 0 "[ . 1 . 2]" 1
168 1 12 CYS QB 1 19 GLY H . . 4.520 2.821 2.809 2.824 . 0 0 "[ . 1 . 2]" 1
169 1 15 GLN H 1 16 ARG H . . 3.310 2.638 2.638 2.640 . 0 0 "[ . 1 . 2]" 1
170 1 14 ALA H 1 15 GLN H . . 3.460 2.378 2.376 2.378 . 0 0 "[ . 1 . 2]" 1
171 1 15 GLN H 1 17 ARG H . . 4.410 3.732 3.730 3.733 . 0 0 "[ . 1 . 2]" 1
172 1 10 VAL H 1 11 ARG H . . 3.070 2.646 2.645 2.648 . 0 0 "[ . 1 . 2]" 1
173 1 11 ARG H 1 11 ARG HE . . 5.370 5.195 4.652 5.364 . 0 0 "[ . 1 . 2]" 1
174 1 16 ARG H 1 17 ARG H . . 3.010 2.766 2.765 2.766 . 0 0 "[ . 1 . 2]" 1
175 1 13 LEU H 1 14 ALA H . . 3.220 2.622 2.620 2.623 . 0 0 "[ . 1 . 2]" 1
176 1 25 GLY H 1 26 ASP H . . 3.630 2.748 2.577 2.870 . 0 0 "[ . 1 . 2]" 1
177 1 26 ASP H 1 27 CYS H . . 4.840 4.482 4.346 4.617 . 0 0 "[ . 1 . 2]" 1
178 1 23 LYS H 1 26 ASP H . . 3.900 3.204 2.899 3.848 . 0 0 "[ . 1 . 2]" 1
179 1 13 LEU H 1 19 GLY H . . 4.200 3.197 3.184 3.201 . 0 0 "[ . 1 . 2]" 1
180 1 7 ALA H 1 9 ALA H . . 4.360 4.293 4.234 4.353 . 0 0 "[ . 1 . 2]" 1
181 1 9 ALA H 1 11 ARG H . . 4.320 4.323 4.322 4.324 0.004 10 0 "[ . 1 . 2]" 1
182 1 8 CYS H 1 10 VAL H . . 5.000 4.311 4.266 4.356 . 0 0 "[ . 1 . 2]" 1
183 1 10 VAL H 1 12 CYS H . . 5.220 3.827 3.826 3.828 . 0 0 "[ . 1 . 2]" 1
184 1 10 VAL H 1 13 LEU H . . 5.490 4.740 4.739 4.741 . 0 0 "[ . 1 . 2]" 1
185 1 7 ALA H 1 10 VAL H . . 5.200 4.928 4.891 4.967 . 0 0 "[ . 1 . 2]" 1
186 1 9 ALA H 1 10 VAL H . . 3.540 2.884 2.883 2.885 . 0 0 "[ . 1 . 2]" 1
187 1 13 LEU HA 1 19 GLY H . . 3.500 1.948 1.947 1.948 . 0 0 "[ . 1 . 2]" 1
188 1 24 ASN HA 1 26 ASP H . . 5.500 4.465 4.297 4.590 . 0 0 "[ . 1 . 2]" 1
189 1 23 LYS HA 1 26 ASP H . . 5.500 4.647 4.444 4.816 . 0 0 "[ . 1 . 2]" 1
190 1 8 CYS HA 1 10 VAL H . . 5.440 4.490 4.470 4.509 . 0 0 "[ . 1 . 2]" 1
191 1 6 SER HA 1 10 VAL H . . 4.970 4.012 3.951 4.056 . 0 0 "[ . 1 . 2]" 1
192 1 10 VAL H 1 11 ARG QB . . 4.870 4.368 4.354 4.373 . 0 0 "[ . 1 . 2]" 1
193 1 9 ALA MB 1 10 VAL H . . 3.160 2.433 2.383 2.506 . 0 0 "[ . 1 . 2]" 1
194 1 5 HIS HD2 1 21 LYS HA . . 5.460 4.329 2.260 5.457 . 0 0 "[ . 1 . 2]" 1
195 1 16 ARG H 1 16 ARG HE . . 5.500 4.800 2.415 5.483 . 0 0 "[ . 1 . 2]" 1
196 1 30 ARG H 1 30 ARG HE . . 5.500 4.828 3.691 5.481 . 0 0 "[ . 1 . 2]" 1
197 1 30 ARG HA 1 30 ARG HE . . 5.500 4.371 2.260 5.479 . 0 0 "[ . 1 . 2]" 1
198 1 11 ARG HA 1 11 ARG HE . . 5.500 4.521 2.749 5.495 . 0 0 "[ . 1 . 2]" 1
199 1 16 ARG HA 1 16 ARG HE . . 5.500 4.309 2.623 5.354 . 0 0 "[ . 1 . 2]" 1
200 1 14 ALA MB 1 15 GLN H . . 5.270 2.913 2.896 2.952 . 0 0 "[ . 1 . 2]" 1
201 1 10 VAL H 1 13 LEU QD . . 5.500 4.033 3.983 4.051 . 0 0 "[ . 1 . 2]" 1
202 1 21 LYS HG3 1 22 CYS HA . . 5.500 5.352 5.104 5.499 . 0 0 "[ . 1 . 2]" 1
203 1 21 LYS HG2 1 22 CYS HA . . 5.500 4.868 4.494 5.158 . 0 0 "[ . 1 . 2]" 1
204 1 21 LYS HB2 1 22 CYS HA . . 5.290 4.627 4.553 4.719 . 0 0 "[ . 1 . 2]" 1
205 1 29 CYS HA 1 30 ARG QG . . 4.840 4.161 3.657 4.789 . 0 0 "[ . 1 . 2]" 1
206 1 28 VAL QG 1 29 CYS HA . . 4.550 3.799 3.618 3.897 . 0 0 "[ . 1 . 2]" 1
207 1 22 CYS HA 1 28 VAL QG . . 4.400 4.127 3.858 4.351 . 0 0 "[ . 1 . 2]" 1
208 1 26 ASP HA 1 28 VAL QG . . 5.210 4.894 4.442 5.195 . 0 0 "[ . 1 . 2]" 1
209 1 12 CYS QB 1 29 CYS HA . . 3.970 3.260 3.225 3.289 . 0 0 "[ . 1 . 2]" 1
210 1 29 CYS HA 1 30 ARG HA . . 5.240 4.386 4.375 4.399 . 0 0 "[ . 1 . 2]" 1
211 1 28 VAL HA 1 29 CYS HA . . 4.630 4.389 4.379 4.415 . 0 0 "[ . 1 . 2]" 1
212 1 20 GLY HA2 1 29 CYS HA . . 4.460 2.875 2.685 3.017 . 0 0 "[ . 1 . 2]" 1
213 1 21 LYS HA 1 22 CYS HA . . 5.100 4.345 4.323 4.373 . 0 0 "[ . 1 . 2]" 1
214 1 22 CYS HA 1 23 LYS HA . . 5.500 4.422 4.392 4.454 . 0 0 "[ . 1 . 2]" 1
215 1 22 CYS HA 1 27 CYS HA . . 4.200 2.431 2.192 2.673 . 0 0 "[ . 1 . 2]" 1
216 1 22 CYS HA 1 26 ASP H . . 5.270 5.007 4.705 5.243 . 0 0 "[ . 1 . 2]" 1
217 1 21 LYS H 1 22 CYS HA . . 5.390 4.691 4.633 4.741 . 0 0 "[ . 1 . 2]" 1
218 1 22 CYS HA 1 28 VAL H . . 4.250 3.158 2.910 3.435 . 0 0 "[ . 1 . 2]" 1
219 1 22 CYS HA 1 23 LYS H . . 3.030 2.219 2.159 2.288 . 0 0 "[ . 1 . 2]" 1
220 1 7 ALA MB 1 8 CYS HA . . 5.180 3.737 3.652 3.827 . 0 0 "[ . 1 . 2]" 1
221 1 23 LYS HA 1 23 LYS HG3 . . 4.220 2.569 2.070 3.417 . 0 0 "[ . 1 . 2]" 1
222 1 23 LYS HA 1 23 LYS HG2 . . 4.220 3.003 2.246 3.759 . 0 0 "[ . 1 . 2]" 1
223 1 23 LYS HA 1 28 VAL QG . . 4.710 4.411 3.964 4.706 . 0 0 "[ . 1 . 2]" 1
224 1 23 LYS HA 1 23 LYS HD2 . . 4.900 3.982 2.348 4.828 . 0 0 "[ . 1 . 2]" 1
225 1 23 LYS HA 1 23 LYS HD3 . . 4.900 4.207 3.628 4.771 . 0 0 "[ . 1 . 2]" 1
226 1 21 LYS HA 1 21 LYS QD . . 4.470 3.869 3.690 4.086 . 0 0 "[ . 1 . 2]" 1
227 1 28 VAL HA 1 28 VAL QG . . 2.640 2.072 2.036 2.117 . 0 0 "[ . 1 . 2]" 1
228 1 13 LEU HA 1 13 LEU QD . . 3.180 3.180 3.180 3.181 0.001 17 0 "[ . 1 . 2]" 1
229 1 18 LYS HA 1 18 LYS HG2 . . 3.920 2.909 2.177 3.689 . 0 0 "[ . 1 . 2]" 1
230 1 18 LYS HA 1 18 LYS HG3 . . 3.920 2.607 2.121 3.462 . 0 0 "[ . 1 . 2]" 1
231 1 15 GLN HA 1 16 ARG QG . . 3.680 3.273 3.150 3.444 . 0 0 "[ . 1 . 2]" 1
232 1 12 CYS HA 1 15 GLN HB3 . . 3.950 3.959 3.958 3.960 0.010 10 0 "[ . 1 . 2]" 1
233 1 11 ARG QB 1 12 CYS HA . . 4.700 4.194 4.100 4.357 . 0 0 "[ . 1 . 2]" 1
234 1 13 LEU HA 1 13 LEU HG . . 3.810 3.662 3.661 3.662 . 0 0 "[ . 1 . 2]" 1
235 1 12 CYS HA 1 17 ARG QG . . 3.550 3.257 3.223 3.320 . 0 0 "[ . 1 . 2]" 1
236 1 30 ARG HA 1 30 ARG QG . . 3.600 2.433 2.075 3.392 . 0 0 "[ . 1 . 2]" 1
237 1 12 CYS HA 1 17 ARG QB . . 4.300 3.129 3.112 3.148 . 0 0 "[ . 1 . 2]" 1
238 1 17 ARG QB 1 18 LYS HA . . 5.210 5.001 5.000 5.002 . 0 0 "[ . 1 . 2]" 1
239 1 12 CYS HA 1 15 GLN HB2 . . 3.950 2.826 2.824 2.829 . 0 0 "[ . 1 . 2]" 1
240 1 12 CYS HA 1 15 GLN HG3 . . 4.890 4.890 4.888 4.891 0.001 1 0 "[ . 1 . 2]" 1
241 1 1 PHE HA 1 2 SER HA . . 5.030 4.508 4.365 4.649 . 0 0 "[ . 1 . 2]" 1
242 1 23 LYS HA 1 24 ASN HA . . 5.380 4.438 4.398 4.489 . 0 0 "[ . 1 . 2]" 1
243 1 5 HIS HA 1 21 LYS HA . . 4.640 4.169 3.882 4.478 . 0 0 "[ . 1 . 2]" 1
244 1 13 LEU HA 1 19 GLY HA2 . . 4.150 3.348 3.346 3.354 . 0 0 "[ . 1 . 2]" 1
245 1 30 ARG HA 1 30 ARG QD . . 4.000 3.539 2.251 3.972 . 0 0 "[ . 1 . 2]" 1
246 1 18 LYS HA 1 18 LYS QE . . 5.270 4.104 2.273 4.868 . 0 0 "[ . 1 . 2]" 1
247 1 29 CYS HB2 1 30 ARG HA . . 5.500 5.207 4.955 5.493 . 0 0 "[ . 1 . 2]" 1
248 1 11 ARG HA 1 11 ARG QD . . 4.000 3.828 3.436 3.998 . 0 0 "[ . 1 . 2]" 1
249 1 7 ALA HA 1 10 VAL HB . . 3.520 3.378 3.267 3.483 . 0 0 "[ . 1 . 2]" 1
250 1 6 SER HA 1 9 ALA MB . . 3.190 2.463 2.302 2.616 . 0 0 "[ . 1 . 2]" 1
251 1 16 ARG HA 1 16 ARG QG . . 3.320 2.742 2.492 3.104 . 0 0 "[ . 1 . 2]" 1
252 1 9 ALA MB 1 19 GLY HA2 . . 4.160 4.151 4.137 4.161 0.001 10 0 "[ . 1 . 2]" 1
253 1 20 GLY HA3 1 21 LYS HB3 . . 5.050 4.923 4.816 4.983 . 0 0 "[ . 1 . 2]" 1
254 1 6 SER QB 1 7 ALA MB . . 3.820 3.686 3.574 3.781 . 0 0 "[ . 1 . 2]" 1
255 1 9 ALA HA 1 12 CYS QB . . 3.760 2.807 2.805 2.809 . 0 0 "[ . 1 . 2]" 1
256 1 12 CYS QB 1 20 GLY HA3 . . 4.060 3.138 3.085 3.194 . 0 0 "[ . 1 . 2]" 1
257 1 20 GLY HA3 1 29 CYS HA . . 4.040 2.067 2.005 2.138 . 0 0 "[ . 1 . 2]" 1
258 1 8 CYS HA 1 11 ARG QD . . 4.590 4.127 3.729 4.573 . 0 0 "[ . 1 . 2]" 1
259 1 16 ARG HA 1 16 ARG QD . . 4.260 3.160 2.041 4.117 . 0 0 "[ . 1 . 2]" 1
260 1 23 LYS HA 1 23 LYS QE . . 5.390 4.530 4.208 4.956 . 0 0 "[ . 1 . 2]" 1
261 1 17 ARG QB 1 29 CYS HB3 . . 3.560 2.107 2.062 2.175 . 0 0 "[ . 1 . 2]" 1
262 1 11 ARG QB 1 11 ARG QD . . 3.420 2.078 1.992 2.154 . 0 0 "[ . 1 . 2]" 1
263 1 21 LYS QE 1 28 VAL QG . . 5.070 4.421 3.353 5.063 . 0 0 "[ . 1 . 2]" 1
264 1 26 ASP HB2 1 28 VAL QG . . 3.810 3.484 3.023 3.765 . 0 0 "[ . 1 . 2]" 1
265 1 4 ASP HB3 1 7 ALA MB . . 3.190 2.527 1.950 2.999 . 0 0 "[ . 1 . 2]" 1
266 1 17 ARG QG 1 29 CYS HB2 . . 3.950 3.197 3.067 3.288 . 0 0 "[ . 1 . 2]" 1
267 1 12 CYS QB 1 17 ARG QG . . 4.270 3.777 3.755 3.815 . 0 0 "[ . 1 . 2]" 1
268 1 12 CYS QB 1 13 LEU HB3 . . 4.170 3.875 3.874 3.876 . 0 0 "[ . 1 . 2]" 1
269 1 9 ALA MB 1 12 CYS QB . . 4.850 4.176 4.172 4.178 . 0 0 "[ . 1 . 2]" 1
270 1 14 ALA MB 1 15 GLN HG2 . . 5.330 5.081 5.012 5.107 . 0 0 "[ . 1 . 2]" 1
271 1 15 GLN HG2 1 16 ARG QG . . 5.500 4.839 4.770 4.932 . 0 0 "[ . 1 . 2]" 1
272 1 11 ARG QB 1 12 CYS QB . . 5.360 4.449 4.423 4.516 . 0 0 "[ . 1 . 2]" 1
273 1 12 CYS QB 1 13 LEU HG . . 5.350 5.182 5.181 5.183 . 0 0 "[ . 1 . 2]" 1
274 1 17 ARG QB 1 29 CYS HB2 . . 4.210 3.516 3.426 3.609 . 0 0 "[ . 1 . 2]" 1
275 1 12 CYS QB 1 17 ARG QB . . 3.780 2.424 2.403 2.436 . 0 0 "[ . 1 . 2]" 1
276 1 20 GLY HA3 1 29 CYS HB2 . . 5.030 4.951 4.913 4.996 . 0 0 "[ . 1 . 2]" 1
277 1 15 GLN HA 1 15 GLN HG2 . . 4.070 2.281 2.273 2.283 . 0 0 "[ . 1 . 2]" 1
278 1 28 VAL HA 1 29 CYS HB2 . . 4.560 4.364 4.326 4.400 . 0 0 "[ . 1 . 2]" 1
279 1 8 CYS HA 1 11 ARG QB . . 4.310 2.481 2.379 2.558 . 0 0 "[ . 1 . 2]" 1
280 1 14 ALA MB 1 15 GLN HG3 . . 4.270 4.057 3.951 4.120 . 0 0 "[ . 1 . 2]" 1
281 1 17 ARG QB 1 17 ARG QG . . 2.430 2.002 1.998 2.007 . 0 0 "[ . 1 . 2]" 1
282 1 9 ALA MB 1 10 VAL HB . . 4.620 4.529 4.475 4.567 . 0 0 "[ . 1 . 2]" 1
283 1 4 ASP HB2 1 7 ALA MB . . 3.190 2.768 2.343 3.186 . 0 0 "[ . 1 . 2]" 1
284 1 28 VAL QG 1 30 ARG QG . . 4.370 3.264 2.056 3.990 . 0 0 "[ . 1 . 2]" 1
285 1 9 ALA MB 1 10 VAL MG1 . . 5.040 4.856 4.820 4.877 . 0 0 "[ . 1 . 2]" 1
286 1 9 ALA MB 1 13 LEU QD . . 3.830 3.631 3.594 3.683 . 0 0 "[ . 1 . 2]" 1
287 1 13 LEU HB2 1 13 LEU QD . . 2.640 1.963 1.962 1.965 . 0 0 "[ . 1 . 2]" 1
288 1 13 LEU HB3 1 13 LEU QD . . 3.050 1.977 1.951 2.044 . 0 0 "[ . 1 . 2]" 1
289 1 9 ALA MB 1 10 VAL MG2 . . 3.400 2.980 2.835 3.100 . 0 0 "[ . 1 . 2]" 1
290 1 10 VAL MG1 1 14 ALA MB . . 3.500 2.942 2.825 3.018 . 0 0 "[ . 1 . 2]" 1
291 1 23 LYS HB3 1 28 VAL QG . . 3.720 2.903 2.350 3.651 . 0 0 "[ . 1 . 2]" 1
292 1 23 LYS HB2 1 28 VAL QG . . 3.720 2.270 1.959 2.715 . 0 0 "[ . 1 . 2]" 1
293 1 10 VAL HA 1 10 VAL MG2 . . 2.730 2.355 2.291 2.443 . 0 0 "[ . 1 . 2]" 1
294 1 6 SER QB 1 10 VAL MG2 . . 3.980 3.581 3.394 3.862 . 0 0 "[ . 1 . 2]" 1
295 1 7 ALA HA 1 10 VAL MG2 . . 3.640 3.490 3.315 3.631 . 0 0 "[ . 1 . 2]" 1
296 1 13 LEU QD 1 18 LYS HA . . 4.350 4.356 4.355 4.356 0.006 7 0 "[ . 1 . 2]" 1
297 1 11 ARG HA 1 14 ALA MB . . 3.100 2.795 2.725 2.943 . 0 0 "[ . 1 . 2]" 1
298 1 17 ARG QG 1 29 CYS HB3 . . 3.320 2.377 2.267 2.502 . 0 0 "[ . 1 . 2]" 1
299 1 10 VAL H 1 10 VAL MG2 . . 2.780 2.232 2.003 2.351 . 0 0 "[ . 1 . 2]" 1
300 1 9 ALA H 1 9 ALA MB . . 2.970 2.220 2.174 2.236 . 0 0 "[ . 1 . 2]" 1
301 1 9 ALA MB 1 20 GLY H . . 3.940 3.405 3.359 3.430 . 0 0 "[ . 1 . 2]" 1
302 1 13 LEU HB2 1 14 ALA H . . 4.980 4.233 4.232 4.234 . 0 0 "[ . 1 . 2]" 1
303 1 15 GLN H 1 15 GLN HG2 . . 4.480 4.341 4.336 4.344 . 0 0 "[ . 1 . 2]" 1
304 1 26 ASP H 1 26 ASP HB2 . . 3.760 2.389 2.186 2.725 . 0 0 "[ . 1 . 2]" 1
305 1 4 ASP HB3 1 7 ALA H . . 4.100 2.333 2.133 2.637 . 0 0 "[ . 1 . 2]" 1
306 1 12 CYS QB 1 30 ARG H . . 3.880 3.853 3.798 3.880 . 0 0 "[ . 1 . 2]" 1
307 1 29 CYS HB2 1 30 ARG H . . 4.540 4.384 4.360 4.422 . 0 0 "[ . 1 . 2]" 1
308 1 7 ALA HA 1 10 VAL H . . 4.040 3.869 3.824 3.897 . 0 0 "[ . 1 . 2]" 1
309 1 12 CYS HA 1 15 GLN H . . 4.250 3.357 3.355 3.358 . 0 0 "[ . 1 . 2]" 1
310 1 5 HIS HA 1 5 HIS HD2 . . 4.510 3.126 2.372 4.298 . 0 0 "[ . 1 . 2]" 1
311 1 1 PHE HA 1 1 PHE QD . . 4.000 2.726 2.092 3.724 . 0 0 "[ . 1 . 2]" 1
312 1 14 ALA HA 1 16 ARG H . . 4.060 3.508 3.507 3.510 . 0 0 "[ . 1 . 2]" 1
313 1 12 CYS HA 1 14 ALA H . . 4.410 4.040 4.039 4.042 . 0 0 "[ . 1 . 2]" 1
314 1 12 CYS HA 1 17 ARG H . . 4.670 4.646 4.632 4.650 . 0 0 "[ . 1 . 2]" 1
315 1 12 CYS HA 1 19 GLY H . . 5.160 4.550 4.543 4.552 . 0 0 "[ . 1 . 2]" 1
316 1 18 LYS HA 1 19 GLY H . . 3.350 2.930 2.930 2.931 . 0 0 "[ . 1 . 2]" 1
317 1 5 HIS HA 1 9 ALA H . . 4.460 3.787 3.732 3.876 . 0 0 "[ . 1 . 2]" 1
318 1 6 SER HA 1 9 ALA H . . 4.730 3.568 3.511 3.632 . 0 0 "[ . 1 . 2]" 1
319 1 13 LEU H 1 19 GLY HA2 . . 3.160 2.303 2.296 2.306 . 0 0 "[ . 1 . 2]" 1
320 1 19 GLY HA2 1 20 GLY H . . 3.470 2.561 2.513 2.621 . 0 0 "[ . 1 . 2]" 1
321 1 9 ALA HA 1 20 GLY H . . 3.510 2.167 2.114 2.256 . 0 0 "[ . 1 . 2]" 1
322 1 10 VAL HA 1 13 LEU H . . 3.920 3.395 3.395 3.396 . 0 0 "[ . 1 . 2]" 1
323 1 29 CYS HB3 1 30 ARG H . . 3.580 3.452 3.415 3.493 . 0 0 "[ . 1 . 2]" 1
324 1 8 CYS HB2 1 9 ALA H . . 4.480 3.084 2.456 3.724 . 0 0 "[ . 1 . 2]" 1
325 1 28 VAL HA 1 29 CYS H . . 2.540 2.188 2.164 2.230 . 0 0 "[ . 1 . 2]" 1
326 1 27 CYS H 1 28 VAL HA . . 5.180 4.909 4.610 5.180 . 0 0 "[ . 1 . 2]" 1
327 1 24 ASN HA 1 25 GLY H . . 3.470 2.835 2.708 2.949 . 0 0 "[ . 1 . 2]" 1
328 1 22 CYS H 1 22 CYS HB2 . . 3.480 2.244 2.143 2.532 . 0 0 "[ . 1 . 2]" 1
329 1 4 ASP H 1 4 ASP HB3 . . 3.820 3.426 3.175 3.811 . 0 0 "[ . 1 . 2]" 1
330 1 23 LYS H 1 26 ASP HB2 . . 5.070 3.431 3.064 3.715 . 0 0 "[ . 1 . 2]" 1
331 1 12 CYS H 1 13 LEU HB3 . . 4.410 4.425 4.425 4.426 0.016 18 0 "[ . 1 . 2]" 1
332 1 28 VAL QG 1 29 CYS H . . 3.250 2.300 1.972 2.494 . 0 0 "[ . 1 . 2]" 1
333 1 13 LEU H 1 13 LEU QD . . 4.030 3.187 3.155 3.205 . 0 0 "[ . 1 . 2]" 1
334 1 23 LYS H 1 28 VAL QG . . 3.860 3.559 2.959 3.733 . 0 0 "[ . 1 . 2]" 1
335 1 24 ASN H 1 24 ASN HA . . 2.930 2.278 2.275 2.279 . 0 0 "[ . 1 . 2]" 1
336 1 23 LYS HA 1 24 ASN H . . 3.120 2.241 2.183 2.315 . 0 0 "[ . 1 . 2]" 1
337 1 8 CYS HA 1 27 CYS HB2 . . 5.350 4.834 4.426 5.242 . 0 0 "[ . 1 . 2]" 1
338 1 7 ALA MB 1 10 VAL HB . . 5.190 4.718 4.636 4.791 . 0 0 "[ . 1 . 2]" 1
339 1 10 VAL HA 1 14 ALA MB . . 4.710 4.226 4.116 4.274 . 0 0 "[ . 1 . 2]" 1
340 1 26 ASP HB3 1 28 VAL QG . . 3.810 3.298 2.823 3.754 . 0 0 "[ . 1 . 2]" 1
341 1 23 LYS QE 1 28 VAL QG . . 4.390 3.753 3.018 4.390 . 0 0 "[ . 1 . 2]" 1
342 1 28 VAL QG 1 29 CYS HB2 . . 4.500 4.211 4.113 4.281 . 0 0 "[ . 1 . 2]" 1
343 1 12 CYS QB 1 13 LEU QD . . 5.090 4.500 4.485 4.509 . 0 0 "[ . 1 . 2]" 1
344 1 13 LEU QD 1 19 GLY HA3 . . 4.430 4.271 4.244 4.316 . 0 0 "[ . 1 . 2]" 1
345 1 17 ARG QG 1 29 CYS HA . . 5.370 4.756 4.670 4.860 . 0 0 "[ . 1 . 2]" 1
346 1 21 LYS QD 1 29 CYS HA . . 5.500 4.882 4.472 5.430 . 0 0 "[ . 1 . 2]" 1
347 1 8 CYS HA 1 27 CYS HB3 . . 5.350 4.576 3.715 5.314 . 0 0 "[ . 1 . 2]" 1
348 1 8 CYS HA 1 12 CYS QB . . 5.500 4.850 4.842 4.861 . 0 0 "[ . 1 . 2]" 1
349 1 10 VAL HA 1 13 LEU HA . . 5.500 5.502 5.500 5.502 0.002 15 0 "[ . 1 . 2]" 1
350 1 24 ASN HA 1 25 GLY HA2 . . 4.730 4.605 4.561 4.659 . 0 0 "[ . 1 . 2]" 1
351 1 11 ARG HA 1 12 CYS HA . . 5.040 4.670 4.669 4.670 . 0 0 "[ . 1 . 2]" 1
352 1 24 ASN HA 1 25 GLY HA3 . . 4.560 4.403 4.357 4.431 . 0 0 "[ . 1 . 2]" 1
353 1 15 GLN HA 1 16 ARG HA . . 5.170 4.973 4.972 4.973 . 0 0 "[ . 1 . 2]" 1
354 1 18 LYS HA 1 19 GLY HA2 . . 4.840 4.786 4.786 4.787 . 0 0 "[ . 1 . 2]" 1
355 1 18 LYS HA 1 19 GLY HA3 . . 5.060 4.365 4.364 4.366 . 0 0 "[ . 1 . 2]" 1
356 1 10 VAL HA 1 13 LEU HG . . 3.270 2.859 2.858 2.861 . 0 0 "[ . 1 . 2]" 1
357 1 10 VAL HA 1 13 LEU HB2 . . 4.730 4.746 4.746 4.747 0.017 1 0 "[ . 1 . 2]" 1
358 1 10 VAL HA 1 13 LEU HB3 . . 3.610 3.393 3.392 3.394 . 0 0 "[ . 1 . 2]" 1
359 1 9 ALA MB 1 10 VAL HA . . 4.090 3.814 3.788 3.822 . 0 0 "[ . 1 . 2]" 1
360 1 10 VAL HA 1 13 LEU QD . . 3.380 1.926 1.906 1.970 . 0 0 "[ . 1 . 2]" 1
361 1 10 VAL HA 1 10 VAL MG1 . . 2.970 2.315 2.246 2.393 . 0 0 "[ . 1 . 2]" 1
362 1 6 SER HA 1 10 VAL MG2 . . 4.460 3.729 3.602 3.823 . 0 0 "[ . 1 . 2]" 1
363 1 10 VAL MG1 1 11 ARG HA . . 3.710 3.466 3.367 3.628 . 0 0 "[ . 1 . 2]" 1
364 1 9 ALA MB 1 19 GLY HA3 . . 4.150 4.049 4.009 4.079 . 0 0 "[ . 1 . 2]" 1
365 1 13 LEU HB2 1 19 GLY HA3 . . 4.400 4.198 4.195 4.199 . 0 0 "[ . 1 . 2]" 1
366 1 12 CYS QB 1 19 GLY HA3 . . 4.410 3.264 3.264 3.265 . 0 0 "[ . 1 . 2]" 1
367 1 10 VAL HA 1 19 GLY HA2 . . 4.930 4.928 4.915 4.931 0.001 12 0 "[ . 1 . 2]" 1
368 1 12 CYS QB 1 19 GLY HA2 . . 4.540 1.906 1.906 1.907 . 0 0 "[ . 1 . 2]" 1
369 1 13 LEU HB2 1 19 GLY HA2 . . 4.500 4.004 4.003 4.006 . 0 0 "[ . 1 . 2]" 1
370 1 13 LEU QD 1 19 GLY HA2 . . 4.210 4.012 4.003 4.028 . 0 0 "[ . 1 . 2]" 1
371 1 13 LEU HG 1 19 GLY HA2 . . 5.250 4.979 4.972 4.981 . 0 0 "[ . 1 . 2]" 1
372 1 1 PHE QB 1 2 SER H . . 3.700 2.591 2.085 2.986 . 0 0 "[ . 1 . 2]" 1
373 1 1 PHE QB 1 3 CYS H . . 5.250 4.304 2.437 5.203 . 0 0 "[ . 1 . 2]" 1
374 1 2 SER HA 1 3 CYS QB . . 4.690 4.049 3.828 4.689 . 0 0 "[ . 1 . 2]" 1
375 1 2 SER QB 1 3 CYS QB . . 5.070 4.653 4.089 5.033 . 0 0 "[ . 1 . 2]" 1
376 1 3 CYS H 1 3 CYS QB . . 3.020 2.456 2.183 2.907 . 0 0 "[ . 1 . 2]" 1
377 1 3 CYS HA 1 22 CYS QB . . 5.100 4.862 4.044 5.094 . 0 0 "[ . 1 . 2]" 1
378 1 3 CYS QB 1 25 GLY H . . 4.380 3.354 2.197 3.923 . 0 0 "[ . 1 . 2]" 1
379 1 3 CYS QB 1 25 GLY HA2 . . 3.520 2.113 1.977 2.421 . 0 0 "[ . 1 . 2]" 1
380 1 3 CYS QB 1 25 GLY HA3 . . 4.040 3.643 3.288 3.872 . 0 0 "[ . 1 . 2]" 1
381 1 4 ASP H 1 4 ASP QB . . 3.190 2.219 2.048 2.944 . 0 0 "[ . 1 . 2]" 1
382 1 4 ASP QB 1 5 HIS H . . 4.050 3.596 3.228 3.952 . 0 0 "[ . 1 . 2]" 1
383 1 4 ASP QB 1 6 SER H . . 4.810 3.089 2.497 3.732 . 0 0 "[ . 1 . 2]" 1
384 1 5 HIS H 1 8 CYS QB . . 5.340 5.118 4.928 5.227 . 0 0 "[ . 1 . 2]" 1
385 1 5 HIS H 1 22 CYS QB . . 4.860 4.281 4.042 4.638 . 0 0 "[ . 1 . 2]" 1
386 1 5 HIS HA 1 8 CYS QB . . 3.610 2.893 2.727 3.144 . 0 0 "[ . 1 . 2]" 1
387 1 5 HIS HA 1 22 CYS QB . . 4.600 3.220 2.770 3.731 . 0 0 "[ . 1 . 2]" 1
388 1 5 HIS QB 1 6 SER H . . 3.300 2.856 2.700 2.940 . 0 0 "[ . 1 . 2]" 1
389 1 5 HIS QB 1 6 SER QB . . 4.940 4.553 4.102 4.842 . 0 0 "[ . 1 . 2]" 1
390 1 5 HIS QB 1 21 LYS HA . . 5.340 4.519 3.999 4.960 . 0 0 "[ . 1 . 2]" 1
391 1 7 ALA H 1 8 CYS QB . . 5.340 4.732 4.591 4.907 . 0 0 "[ . 1 . 2]" 1
392 1 7 ALA MB 1 8 CYS QB . . 5.340 3.956 3.587 4.300 . 0 0 "[ . 1 . 2]" 1
393 1 8 CYS H 1 8 CYS QB . . 2.890 2.310 2.190 2.485 . 0 0 "[ . 1 . 2]" 1
394 1 8 CYS H 1 27 CYS QB . . 5.340 5.289 5.216 5.338 . 0 0 "[ . 1 . 2]" 1
395 1 8 CYS HA 1 27 CYS QB . . 4.710 4.071 3.605 4.444 . 0 0 "[ . 1 . 2]" 1
396 1 8 CYS QB 1 9 ALA H . . 3.750 2.450 2.415 2.511 . 0 0 "[ . 1 . 2]" 1
397 1 8 CYS QB 1 9 ALA MB . . 4.360 3.851 3.791 3.908 . 0 0 "[ . 1 . 2]" 1
398 1 8 CYS QB 1 10 VAL H . . 5.220 4.783 4.749 4.819 . 0 0 "[ . 1 . 2]" 1
399 1 8 CYS QB 1 11 ARG H . . 5.340 4.999 4.942 5.060 . 0 0 "[ . 1 . 2]" 1
400 1 8 CYS QB 1 11 ARG QB . . 5.340 4.293 4.167 4.414 . 0 0 "[ . 1 . 2]" 1
401 1 8 CYS QB 1 21 LYS H . . 5.200 4.325 3.939 4.601 . 0 0 "[ . 1 . 2]" 1
402 1 8 CYS QB 1 28 VAL H . . 5.340 4.762 4.313 5.323 . 0 0 "[ . 1 . 2]" 1
403 1 11 ARG H 1 11 ARG QG . . 4.590 3.965 3.938 3.997 . 0 0 "[ . 1 . 2]" 1
404 1 11 ARG HA 1 11 ARG QG . . 3.260 2.315 2.196 2.511 . 0 0 "[ . 1 . 2]" 1
405 1 11 ARG QB 1 15 GLN QE . . 5.200 4.383 4.134 4.783 . 0 0 "[ . 1 . 2]" 1
406 1 11 ARG QG 1 12 CYS H . . 4.260 4.108 3.833 4.255 . 0 0 "[ . 1 . 2]" 1
407 1 11 ARG QG 1 15 GLN QE . . 4.320 2.710 2.461 3.079 . 0 0 "[ . 1 . 2]" 1
408 1 11 ARG QD 1 15 GLN QE . . 4.810 4.016 3.578 4.527 . 0 0 "[ . 1 . 2]" 1
409 1 12 CYS HA 1 15 GLN QB . . 3.460 2.768 2.767 2.771 . 0 0 "[ . 1 . 2]" 1
410 1 12 CYS HA 1 15 GLN QE . . 5.110 3.911 3.120 4.915 . 0 0 "[ . 1 . 2]" 1
411 1 12 CYS QB 1 15 GLN QB . . 5.340 4.513 4.512 4.519 . 0 0 "[ . 1 . 2]" 1
412 1 14 ALA H 1 15 GLN QB . . 5.340 4.104 4.103 4.105 . 0 0 "[ . 1 . 2]" 1
413 1 15 GLN QB 1 16 ARG H . . 4.390 3.643 3.642 3.644 . 0 0 "[ . 1 . 2]" 1
414 1 15 GLN QB 1 17 ARG QG . . 3.630 2.274 2.246 2.293 . 0 0 "[ . 1 . 2]" 1
415 1 15 GLN QB 1 17 ARG QD . . 4.320 3.414 3.205 3.697 . 0 0 "[ . 1 . 2]" 1
416 1 15 GLN QB 1 29 CYS HB3 . . 5.340 4.715 4.595 4.839 . 0 0 "[ . 1 . 2]" 1
417 1 16 ARG H 1 16 ARG QB . . 3.520 3.412 3.408 3.419 . 0 0 "[ . 1 . 2]" 1
418 1 16 ARG HA 1 17 ARG QD . . 4.720 4.651 4.494 4.718 . 0 0 "[ . 1 . 2]" 1
419 1 16 ARG QB 1 17 ARG H . . 4.310 3.904 3.904 3.906 . 0 0 "[ . 1 . 2]" 1
420 1 17 ARG H 1 17 ARG QD . . 4.560 3.755 3.664 3.825 . 0 0 "[ . 1 . 2]" 1
421 1 18 LYS HA 1 18 LYS QG . . 3.330 2.284 2.096 2.692 . 0 0 "[ . 1 . 2]" 1
422 1 18 LYS QB 1 19 GLY H . . 4.020 3.782 3.775 3.796 . 0 0 "[ . 1 . 2]" 1
423 1 18 LYS QG 1 19 GLY H . . 5.050 4.523 4.423 4.580 . 0 0 "[ . 1 . 2]" 1
424 1 21 LYS H 1 21 LYS QG . . 3.730 2.394 2.296 2.661 . 0 0 "[ . 1 . 2]" 1
425 1 21 LYS HA 1 22 CYS QB . . 4.980 4.117 4.030 4.284 . 0 0 "[ . 1 . 2]" 1
426 1 21 LYS HB2 1 22 CYS QB . . 5.340 4.326 4.162 4.507 . 0 0 "[ . 1 . 2]" 1
427 1 21 LYS QG 1 22 CYS H . . 4.250 3.740 3.435 3.889 . 0 0 "[ . 1 . 2]" 1
428 1 21 LYS QG 1 28 VAL QG . . 3.680 3.317 3.115 3.460 . 0 0 "[ . 1 . 2]" 1
429 1 22 CYS H 1 22 CYS QB . . 2.930 2.196 2.119 2.322 . 0 0 "[ . 1 . 2]" 1
430 1 22 CYS HA 1 23 LYS QB . . 4.550 3.984 3.893 4.159 . 0 0 "[ . 1 . 2]" 1
431 1 22 CYS QB 1 23 LYS H . . 4.120 3.249 2.797 3.799 . 0 0 "[ . 1 . 2]" 1
432 1 22 CYS QB 1 23 LYS HA . . 4.810 4.120 3.955 4.430 . 0 0 "[ . 1 . 2]" 1
433 1 22 CYS QB 1 24 ASN HA . . 5.340 5.300 5.200 5.340 . 0 0 "[ . 1 . 2]" 1
434 1 22 CYS QB 1 25 GLY HA2 . . 5.170 4.580 3.718 5.064 . 0 0 "[ . 1 . 2]" 1
435 1 23 LYS H 1 23 LYS QB . . 3.520 2.524 2.155 2.666 . 0 0 "[ . 1 . 2]" 1
436 1 23 LYS H 1 23 LYS QG . . 4.750 4.045 3.551 4.234 . 0 0 "[ . 1 . 2]" 1
437 1 23 LYS H 1 26 ASP QB . . 4.220 3.307 3.007 3.592 . 0 0 "[ . 1 . 2]" 1
438 1 23 LYS HA 1 23 LYS QG . . 3.600 2.287 2.053 2.654 . 0 0 "[ . 1 . 2]" 1
439 1 23 LYS HA 1 23 LYS QD . . 4.290 3.586 2.322 4.112 . 0 0 "[ . 1 . 2]" 1
440 1 23 LYS QB 1 26 ASP H . . 5.300 3.572 3.293 3.842 . 0 0 "[ . 1 . 2]" 1
441 1 23 LYS QB 1 26 ASP QB . . 5.180 2.347 1.988 2.764 . 0 0 "[ . 1 . 2]" 1
442 1 23 LYS QB 1 28 VAL H . . 4.910 3.768 3.487 4.007 . 0 0 "[ . 1 . 2]" 1
443 1 23 LYS QB 1 28 VAL QG . . 2.980 2.172 1.888 2.429 . 0 0 "[ . 1 . 2]" 1
444 1 23 LYS QG 1 26 ASP QB . . 4.750 3.976 2.846 4.710 . 0 0 "[ . 1 . 2]" 1
445 1 23 LYS QG 1 28 VAL QG . . 4.080 3.397 2.601 4.069 . 0 0 "[ . 1 . 2]" 1
446 1 23 LYS QD 1 28 VAL QG . . 3.570 2.529 1.993 3.251 . 0 0 "[ . 1 . 2]" 1
447 1 24 ASN QB 1 25 GLY H . . 4.470 3.844 3.766 3.897 . 0 0 "[ . 1 . 2]" 1
448 1 24 ASN QB 1 26 ASP H . . 5.180 3.614 3.514 3.776 . 0 0 "[ . 1 . 2]" 1
449 1 26 ASP H 1 26 ASP QB . . 3.150 2.354 2.164 2.647 . 0 0 "[ . 1 . 2]" 1
450 1 26 ASP QB 1 27 CYS H . . 3.770 2.761 2.016 3.548 . 0 0 "[ . 1 . 2]" 1
451 1 26 ASP QB 1 28 VAL QG . . 3.330 2.988 2.663 3.156 . 0 0 "[ . 1 . 2]" 1
452 1 27 CYS H 1 27 CYS QB . . 2.970 2.370 2.137 2.557 . 0 0 "[ . 1 . 2]" 1
453 1 30 ARG H 1 30 ARG QB . . 3.380 2.475 2.078 3.054 . 0 0 "[ . 1 . 2]" 1
454 1 30 ARG QB 1 30 ARG QD . . 3.270 2.114 1.942 2.357 . 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 9
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 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 3 CYS SG 1 22 CYS SG . . 2.100 1.409 0.856 1.685 . 0 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 22 CYS CB . . 3.100 2.838 2.596 3.078 . 0 0 "[ . 1 . 2]" 2
3 1 3 CYS CB 1 22 CYS SG . . 3.100 2.924 2.577 3.094 . 0 0 "[ . 1 . 2]" 2
4 1 8 CYS SG 1 27 CYS SG . . 2.100 1.423 1.070 1.716 . 0 0 "[ . 1 . 2]" 2
5 1 8 CYS SG 1 27 CYS CB . . 3.100 2.880 2.693 3.067 . 0 0 "[ . 1 . 2]" 2
6 1 8 CYS CB 1 27 CYS SG . . 3.100 2.876 2.667 3.091 . 0 0 "[ . 1 . 2]" 2
7 1 12 CYS SG 1 29 CYS SG . . 2.100 1.804 1.716 1.895 . 0 0 "[ . 1 . 2]" 2
8 1 12 CYS SG 1 29 CYS CB . . 3.100 3.086 3.068 3.098 . 0 0 "[ . 1 . 2]" 2
9 1 12 CYS CB 1 29 CYS SG . . 3.100 2.988 2.945 3.066 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 16
_Distance_constraint_stats_list.Viol_count 60
_Distance_constraint_stats_list.Viol_total 10.325
_Distance_constraint_stats_list.Viol_max 0.019
_Distance_constraint_stats_list.Viol_rms 0.0045
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0086
_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 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.369 0.019 1 0 "[ . 1 . 2]"
1 9 ALA 0.091 0.005 12 0 "[ . 1 . 2]"
1 10 VAL 0.056 0.004 19 0 "[ . 1 . 2]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.369 0.019 1 0 "[ . 1 . 2]"
1 13 LEU 0.091 0.005 12 0 "[ . 1 . 2]"
1 14 ALA 0.056 0.004 19 0 "[ . 1 . 2]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 VAL 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 6 SER O 1 10 VAL H . . 2.000 1.979 1.945 1.997 . 0 0 "[ . 1 . 2]" 3
2 1 6 SER O 1 10 VAL N . . 3.000 2.946 2.911 2.969 . 0 0 "[ . 1 . 2]" 3
3 1 7 ALA O 1 11 ARG H . . 2.000 1.946 1.862 1.993 . 0 0 "[ . 1 . 2]" 3
4 1 7 ALA O 1 11 ARG N . . 3.000 2.895 2.814 2.948 . 0 0 "[ . 1 . 2]" 3
5 1 8 CYS O 1 12 CYS H . . 2.000 2.018 2.018 2.019 0.019 1 0 "[ . 1 . 2]" 3
6 1 8 CYS O 1 12 CYS N . . 3.000 2.742 2.741 2.743 . 0 0 "[ . 1 . 2]" 3
7 1 9 ALA O 1 13 LEU H . . 2.000 2.005 2.004 2.005 0.005 12 0 "[ . 1 . 2]" 3
8 1 9 ALA O 1 13 LEU N . . 3.000 2.970 2.969 2.971 . 0 0 "[ . 1 . 2]" 3
9 1 10 VAL O 1 14 ALA H . . 2.000 2.003 2.002 2.004 0.004 19 0 "[ . 1 . 2]" 3
10 1 10 VAL O 1 14 ALA N . . 3.000 2.858 2.857 2.859 . 0 0 "[ . 1 . 2]" 3
11 1 23 LYS O 1 26 ASP H . . 2.000 1.973 1.861 1.999 . 0 0 "[ . 1 . 2]" 3
12 1 23 LYS O 1 26 ASP N . . 3.000 2.872 2.803 2.941 . 0 0 "[ . 1 . 2]" 3
13 1 21 LYS O 1 28 VAL H . . 2.000 1.979 1.924 2.000 . 0 0 "[ . 1 . 2]" 3
14 1 21 LYS O 1 28 VAL N . . 3.000 2.826 2.757 2.916 . 0 0 "[ . 1 . 2]" 3
15 1 21 LYS H 1 28 VAL O . . 2.000 1.837 1.800 1.934 . 0 0 "[ . 1 . 2]" 3
16 1 21 LYS N 1 28 VAL O . . 3.000 2.779 2.755 2.861 . 0 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Monday, May 13, 2024 10:50:26 PM GMT (wattos1)