NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
590556 |
2mn1   |
19874 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mn1
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 381
_Distance_constraint_stats_list.Viol_count 1029
_Distance_constraint_stats_list.Viol_total 1909.654
_Distance_constraint_stats_list.Viol_max 1.331
_Distance_constraint_stats_list.Viol_rms 0.0776
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.0928
_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 GLY 2.726 0.114 1 0 "[ . 1 . 2]"
1 2 LEU 5.454 0.217 12 0 "[ . 1 . 2]"
1 3 PRO 0.990 0.090 2 0 "[ . 1 . 2]"
1 4 VAL 5.618 0.212 2 0 "[ . 1 . 2]"
1 5 CYS 5.341 0.164 19 0 "[ . 1 . 2]"
1 6 GLY 4.859 0.117 2 0 "[ . 1 . 2]"
1 7 GLU 49.233 1.331 7 14 "[***** +- 1 ** *****2]"
1 8 THR 3.608 0.140 20 0 "[ . 1 . 2]"
1 9 CYS 1.644 0.070 8 0 "[ . 1 . 2]"
1 10 VAL 1.613 0.083 4 0 "[ . 1 . 2]"
1 11 GLY 0.071 0.024 11 0 "[ . 1 . 2]"
1 12 GLY 1.576 0.070 8 0 "[ . 1 . 2]"
1 13 THR 3.868 0.137 12 0 "[ . 1 . 2]"
1 14 CYS 2.765 0.137 12 0 "[ . 1 . 2]"
1 15 ASN 13.240 1.016 18 11 "[****. - 1 ** ***+ 2]"
1 16 THR 31.879 1.331 7 14 "[***** +* 1 ** ***-*2]"
1 17 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 GLY 0.599 0.084 19 0 "[ . 1 . 2]"
1 19 CYS 3.990 0.197 19 0 "[ . 1 . 2]"
1 20 THR 4.933 0.197 19 0 "[ . 1 . 2]"
1 21 CYS 2.806 0.110 17 0 "[ . 1 . 2]"
1 22 SER 2.636 0.216 12 0 "[ . 1 . 2]"
1 23 TRP 0.145 0.038 20 0 "[ . 1 . 2]"
1 24 TRP 2.101 0.110 17 0 "[ . 1 . 2]"
1 25 PRO 0.026 0.012 19 0 "[ . 1 . 2]"
1 26 VAL 1.217 0.105 11 0 "[ . 1 . 2]"
1 27 CYS 4.338 0.212 19 0 "[ . 1 . 2]"
1 28 THR 6.235 0.212 19 0 "[ . 1 . 2]"
1 29 ARG 8.742 0.217 12 0 "[ . 1 . 2]"
1 30 ASN 7.282 0.178 19 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 10 VAL HA 1 25 PRO HA 2.900 . 4.000 3.771 3.526 4.012 0.012 19 0 "[ . 1 . 2]" 1
2 1 10 VAL HA 1 24 TRP HD1 3.400 . 5.000 4.338 4.140 4.527 . 0 0 "[ . 1 . 2]" 1
3 1 10 VAL HB 1 24 TRP HE1 3.400 . 5.000 5.042 4.988 5.080 0.080 20 0 "[ . 1 . 2]" 1
4 1 4 VAL QG 1 29 ARG QG 3.400 . 5.000 2.957 1.835 3.605 . 0 0 "[ . 1 . 2]" 1
5 1 1 GLY CA 1 30 ASN C 2.135 . 2.470 2.401 2.375 2.419 . 0 0 "[ . 1 . 2]" 1
6 1 1 GLY N 1 30 ASN CA 2.120 . 2.440 2.365 2.350 2.381 . 0 0 "[ . 1 . 2]" 1
7 1 1 GLY CA 1 30 ASN CA 2.820 . 3.840 3.697 3.670 3.724 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU O 1 29 ARG H 1.900 . 2.000 1.817 1.783 1.882 0.017 2 0 "[ . 1 . 2]" 1
9 1 2 LEU O 1 29 ARG N 2.400 . 3.000 2.722 2.674 2.787 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU O 1 4 VAL H 1.900 . 2.000 2.066 2.028 2.100 0.100 19 0 "[ . 1 . 2]" 1
11 1 2 LEU O 1 4 VAL N 2.400 . 3.000 2.810 2.771 2.845 . 0 0 "[ . 1 . 2]" 1
12 1 16 THR O 1 19 CYS H 1.900 . 2.000 2.032 2.001 2.082 0.082 16 0 "[ . 1 . 2]" 1
13 1 16 THR O 1 19 CYS N 2.400 . 3.000 2.940 2.893 3.007 0.007 19 0 "[ . 1 . 2]" 1
14 1 20 THR O 1 28 THR H 1.900 . 2.000 1.887 1.783 2.008 0.017 13 0 "[ . 1 . 2]" 1
15 1 20 THR O 1 28 THR N 2.400 . 3.000 2.825 2.728 2.989 . 0 0 "[ . 1 . 2]" 1
16 1 20 THR H 1 28 THR O 1.900 . 2.000 1.828 1.761 1.941 0.039 18 0 "[ . 1 . 2]" 1
17 1 20 THR N 1 28 THR O 2.400 . 3.000 2.791 2.724 2.910 . 0 0 "[ . 1 . 2]" 1
18 1 23 TRP O 1 26 VAL H 1.900 . 2.000 1.826 1.762 1.992 0.038 20 0 "[ . 1 . 2]" 1
19 1 23 TRP O 1 26 VAL N 2.400 . 3.000 2.757 2.688 2.944 . 0 0 "[ . 1 . 2]" 1
20 1 7 GLU OE2 1 15 ASN H 1.900 . 2.000 2.347 1.729 3.016 1.016 18 11 "[****. - 1 ** ***+ 2]" 1
21 1 7 GLU OE2 1 15 ASN N 2.400 . 3.000 3.137 2.706 3.705 0.705 18 3 "[* . 1 - . + 2]" 1
22 1 7 GLU OE1 1 16 THR H 1.900 . 2.000 2.757 1.781 3.331 1.331 7 14 "[***** +* 1 ** ***-*2]" 1
23 1 7 GLU OE1 1 16 THR N 2.400 . 3.000 3.667 2.746 4.209 1.209 7 14 "[***** +* 1 ** ***-*2]" 1
24 1 30 ASN H 1 30 ASN HA 2.400 . 3.000 2.881 2.857 2.896 . 0 0 "[ . 1 . 2]" 1
25 1 13 THR H 1 13 THR HB 2.400 . 3.000 2.736 2.561 2.866 . 0 0 "[ . 1 . 2]" 1
26 1 20 THR HA 1 21 CYS H 2.100 . 2.400 2.332 2.227 2.414 0.014 19 0 "[ . 1 . 2]" 1
27 1 9 CYS H 1 12 GLY H 3.400 . 5.000 5.008 4.887 5.070 0.070 8 0 "[ . 1 . 2]" 1
28 1 9 CYS HA 1 13 THR H 2.650 . 3.500 3.477 3.196 3.547 0.047 3 0 "[ . 1 . 2]" 1
29 1 20 THR H 1 21 CYS H 3.400 . 5.000 4.304 4.254 4.364 . 0 0 "[ . 1 . 2]" 1
30 1 28 THR H 1 29 ARG H 3.400 . 5.000 4.344 4.289 4.388 . 0 0 "[ . 1 . 2]" 1
31 1 19 CYS HA 1 20 THR HA 3.400 . 5.000 4.388 4.326 4.466 . 0 0 "[ . 1 . 2]" 1
32 1 12 GLY QA 1 24 TRP HD1 2.470 . 3.140 2.447 2.127 2.792 . 0 0 "[ . 1 . 2]" 1
33 1 21 CYS HB3 1 24 TRP HD1 3.200 . 4.600 4.446 4.285 4.637 0.037 20 0 "[ . 1 . 2]" 1
34 1 21 CYS HB2 1 24 TRP HD1 3.200 . 4.600 4.648 4.612 4.710 0.110 17 0 "[ . 1 . 2]" 1
35 1 12 GLY H 1 24 TRP HE1 2.860 . 3.920 3.484 3.027 3.924 0.004 17 0 "[ . 1 . 2]" 1
36 1 11 GLY H 1 24 TRP HE1 3.030 . 4.260 4.141 3.917 4.284 0.024 11 0 "[ . 1 . 2]" 1
37 1 10 VAL HA 1 24 TRP HE1 2.900 . 4.000 2.789 2.634 3.174 . 0 0 "[ . 1 . 2]" 1
38 1 12 GLY HA2 1 24 TRP HE1 3.355 . 4.910 3.949 3.461 4.311 . 0 0 "[ . 1 . 2]" 1
39 1 12 GLY HA3 1 24 TRP HE1 3.355 . 4.910 4.303 3.841 4.651 . 0 0 "[ . 1 . 2]" 1
40 1 10 VAL MG1 1 24 TRP HZ2 2.995 . 4.190 3.143 2.519 3.847 . 0 0 "[ . 1 . 2]" 1
41 1 10 VAL MG1 1 24 TRP HE1 3.135 . 4.470 3.759 3.622 4.031 . 0 0 "[ . 1 . 2]" 1
42 1 11 GLY QA 1 13 THR H 3.400 . 3.760 3.624 3.444 3.770 0.010 2 0 "[ . 1 . 2]" 1
43 1 11 GLY QA 1 24 TRP HE1 3.280 . 4.760 3.596 3.117 3.774 . 0 0 "[ . 1 . 2]" 1
44 1 12 GLY QA 1 24 TRP HE1 3.025 . 4.250 3.651 3.222 3.955 . 0 0 "[ . 1 . 2]" 1
45 1 16 THR HA 1 17 PRO QB 3.400 . 5.000 4.645 4.581 4.697 . 0 0 "[ . 1 . 2]" 1
46 1 17 PRO QB 1 18 GLY H 3.400 . 4.000 3.477 3.393 3.602 . 0 0 "[ . 1 . 2]" 1
47 1 19 CYS HA 1 27 CYS QB 3.400 . 5.000 4.521 4.246 4.713 . 0 0 "[ . 1 . 2]" 1
48 1 21 CYS QB 1 22 SER H 2.900 . 3.940 3.995 3.969 4.030 0.090 2 0 "[ . 1 . 2]" 1
49 1 24 TRP HA 1 25 PRO QB 3.400 . 4.200 3.830 3.774 3.891 . 0 0 "[ . 1 . 2]" 1
50 1 24 TRP HH2 1 25 PRO QG 3.400 . 4.710 4.435 3.931 4.713 0.003 2 0 "[ . 1 . 2]" 1
51 1 6 GLY H 1 6 GLY HA2 2.285 . 2.770 2.292 2.267 2.324 . 0 0 "[ . 1 . 2]" 1
52 1 6 GLY H 1 6 GLY HA3 2.285 . 2.770 2.845 2.822 2.859 0.089 14 0 "[ . 1 . 2]" 1
53 1 14 CYS H 1 14 CYS HA 2.400 . 3.000 2.920 2.900 2.943 . 0 0 "[ . 1 . 2]" 1
54 1 18 GLY H 1 18 GLY HA3 2.400 . 3.000 2.942 2.932 2.957 . 0 0 "[ . 1 . 2]" 1
55 1 18 GLY H 1 18 GLY HA2 2.400 . 3.000 2.428 2.344 2.505 . 0 0 "[ . 1 . 2]" 1
56 1 8 THR H 1 8 THR HA 2.400 . 3.000 2.911 2.896 2.931 . 0 0 "[ . 1 . 2]" 1
57 1 2 LEU H 1 2 LEU HB3 2.365 . 2.930 2.598 2.487 2.732 . 0 0 "[ . 1 . 2]" 1
58 1 2 LEU H 1 2 LEU HB2 2.365 . 2.930 2.903 2.766 2.963 0.033 12 0 "[ . 1 . 2]" 1
59 1 4 VAL HA 1 5 CYS H 2.595 . 3.390 2.981 2.802 3.135 . 0 0 "[ . 1 . 2]" 1
60 1 5 CYS H 1 5 CYS HB3 2.900 . 4.000 3.614 3.570 3.658 . 0 0 "[ . 1 . 2]" 1
61 1 5 CYS H 1 5 CYS HB2 2.900 . 4.000 2.468 2.396 2.558 . 0 0 "[ . 1 . 2]" 1
62 1 9 CYS H 1 9 CYS HB2 2.765 . 3.730 3.657 3.591 3.726 . 0 0 "[ . 1 . 2]" 1
63 1 9 CYS H 1 9 CYS HB3 2.765 . 3.730 3.285 3.148 3.378 . 0 0 "[ . 1 . 2]" 1
64 1 10 VAL H 1 10 VAL HB 2.335 . 2.870 2.532 2.409 2.618 . 0 0 "[ . 1 . 2]" 1
65 1 20 THR H 1 20 THR HB 2.660 . 3.520 3.606 3.553 3.645 0.125 6 0 "[ . 1 . 2]" 1
66 1 30 ASN H 1 30 ASN HB3 2.580 . 3.360 3.077 2.876 3.494 0.134 16 0 "[ . 1 . 2]" 1
67 1 30 ASN H 1 30 ASN HB2 2.580 . 3.360 3.423 2.425 3.538 0.178 19 0 "[ . 1 . 2]" 1
68 1 20 THR HA 1 20 THR HB 2.240 . 2.680 2.593 2.519 2.694 0.014 10 0 "[ . 1 . 2]" 1
69 1 26 VAL H 1 26 VAL HB 2.455 . 3.110 2.669 2.533 3.114 0.004 19 0 "[ . 1 . 2]" 1
70 1 16 THR HA 1 16 THR HB 2.410 . 3.020 3.027 3.018 3.034 0.014 11 0 "[ . 1 . 2]" 1
71 1 16 THR H 1 16 THR HB 2.550 . 3.300 2.648 2.576 2.745 . 0 0 "[ . 1 . 2]" 1
72 1 21 CYS H 1 21 CYS HB2 2.425 . 3.050 2.658 2.539 2.754 . 0 0 "[ . 1 . 2]" 1
73 1 21 CYS H 1 21 CYS HB3 2.425 . 3.050 2.562 2.477 2.647 . 0 0 "[ . 1 . 2]" 1
74 1 29 ARG H 1 29 ARG HB2 2.610 . 3.420 2.383 2.189 2.506 . 0 0 "[ . 1 . 2]" 1
75 1 29 ARG H 1 29 ARG HB3 2.610 . 3.420 2.866 2.601 3.496 0.076 16 0 "[ . 1 . 2]" 1
76 1 13 THR HA 1 13 THR HB 2.395 . 2.990 3.003 2.972 3.019 0.029 12 0 "[ . 1 . 2]" 1
77 1 3 PRO HA 1 4 VAL H 2.285 . 2.770 2.314 2.265 2.415 . 0 0 "[ . 1 . 2]" 1
78 1 24 TRP HA 1 25 PRO HA 2.160 . 2.520 1.984 1.931 2.043 . 0 0 "[ . 1 . 2]" 1
79 1 23 TRP H 1 23 TRP HB3 2.890 . 3.980 3.286 2.573 3.844 . 0 0 "[ . 1 . 2]" 1
80 1 23 TRP H 1 23 TRP HB2 2.890 . 3.980 2.925 2.509 3.824 . 0 0 "[ . 1 . 2]" 1
81 1 19 CYS HA 1 20 THR H 2.130 . 2.460 2.211 2.093 2.298 . 0 0 "[ . 1 . 2]" 1
82 1 21 CYS HA 1 22 SER H 2.225 . 2.650 2.325 2.202 2.670 0.020 3 0 "[ . 1 . 2]" 1
83 1 24 TRP HA 1 26 VAL H 2.505 . 3.210 2.488 2.355 2.598 . 0 0 "[ . 1 . 2]" 1
84 1 26 VAL HA 1 27 CYS H 2.335 . 2.870 2.279 2.234 2.335 . 0 0 "[ . 1 . 2]" 1
85 1 27 CYS HA 1 28 THR H 2.160 . 2.520 2.106 1.971 2.241 . 0 0 "[ . 1 . 2]" 1
86 1 28 THR HA 1 29 ARG H 2.195 . 2.590 2.343 2.235 2.566 . 0 0 "[ . 1 . 2]" 1
87 1 5 CYS HA 1 6 GLY H 2.565 . 3.330 3.357 3.303 3.402 0.072 18 0 "[ . 1 . 2]" 1
88 1 6 GLY HA2 1 7 GLU H 2.505 . 3.210 3.242 3.180 3.282 0.072 6 0 "[ . 1 . 2]" 1
89 1 6 GLY HA3 1 7 GLU H 2.505 . 3.210 3.157 2.998 3.242 0.032 5 0 "[ . 1 . 2]" 1
90 1 8 THR HA 1 9 CYS H 2.255 . 2.710 2.322 2.205 2.460 . 0 0 "[ . 1 . 2]" 1
91 1 9 CYS HA 1 10 VAL H 2.335 . 2.870 2.279 2.160 2.362 . 0 0 "[ . 1 . 2]" 1
92 1 11 GLY HA2 1 12 GLY H 2.640 . 3.480 3.387 3.244 3.481 0.001 20 0 "[ . 1 . 2]" 1
93 1 11 GLY HA3 1 12 GLY H 2.640 . 3.480 3.097 2.939 3.320 . 0 0 "[ . 1 . 2]" 1
94 1 12 GLY HA3 1 13 THR H 2.580 . 3.360 3.387 3.365 3.422 0.062 2 0 "[ . 1 . 2]" 1
95 1 12 GLY HA2 1 13 THR H 2.580 . 3.360 3.105 2.922 3.165 . 0 0 "[ . 1 . 2]" 1
96 1 17 PRO HA 1 18 GLY H 2.100 . 2.400 2.120 2.072 2.143 . 0 0 "[ . 1 . 2]" 1
97 1 18 GLY HA3 1 19 CYS H 2.550 . 3.300 3.175 2.993 3.304 0.004 16 0 "[ . 1 . 2]" 1
98 1 18 GLY HA2 1 19 CYS H 2.550 . 3.300 3.328 3.274 3.384 0.084 19 0 "[ . 1 . 2]" 1
99 1 2 LEU H 1 29 ARG HA 3.030 . 4.260 4.404 4.348 4.477 0.217 12 0 "[ . 1 . 2]" 1
100 1 2 LEU H 1 30 ASN HA 2.985 . 4.170 4.205 4.171 4.254 0.084 16 0 "[ . 1 . 2]" 1
101 1 3 PRO HA 1 5 CYS H 2.720 . 3.640 3.094 3.040 3.201 . 0 0 "[ . 1 . 2]" 1
102 1 5 CYS HB3 1 6 GLY H 2.795 . 3.790 3.856 3.798 3.904 0.114 13 0 "[ . 1 . 2]" 1
103 1 5 CYS HB2 1 6 GLY H 2.795 . 3.790 2.888 2.702 3.233 . 0 0 "[ . 1 . 2]" 1
104 1 6 GLY H 1 7 GLU QB 3.625 . 5.450 5.141 5.040 5.241 . 0 0 "[ . 1 . 2]" 1
105 1 6 GLY H 1 7 GLU H 2.440 . 3.080 2.606 2.434 2.751 . 0 0 "[ . 1 . 2]" 1
106 1 13 THR H 1 14 CYS H 2.900 . 4.000 4.070 4.007 4.137 0.137 12 0 "[ . 1 . 2]" 1
107 1 4 VAL H 1 6 GLY H 2.935 . 4.070 4.094 3.867 4.187 0.117 2 0 "[ . 1 . 2]" 1
108 1 5 CYS H 1 6 GLY H 2.350 . 2.900 2.096 1.958 2.317 . 0 0 "[ . 1 . 2]" 1
109 1 5 CYS HA 1 7 GLU H 2.935 . 4.070 4.144 4.097 4.203 0.133 5 0 "[ . 1 . 2]" 1
110 1 5 CYS HB3 1 7 GLU H 2.640 . 3.480 3.127 2.987 3.230 . 0 0 "[ . 1 . 2]" 1
111 1 5 CYS HB2 1 7 GLU H 2.640 . 3.480 2.658 2.375 3.261 . 0 0 "[ . 1 . 2]" 1
112 1 7 GLU QB 1 8 THR H 3.145 . 4.490 2.028 1.927 2.154 . 0 0 "[ . 1 . 2]" 1
113 1 7 GLU H 1 8 THR H 3.405 . 5.010 4.402 4.339 4.484 . 0 0 "[ . 1 . 2]" 1
114 1 9 CYS H 1 26 VAL HA 2.750 . 3.700 2.964 2.593 3.203 . 0 0 "[ . 1 . 2]" 1
115 1 9 CYS H 1 25 PRO HA 2.875 . 3.950 3.560 3.476 3.668 . 0 0 "[ . 1 . 2]" 1
116 1 9 CYS H 1 27 CYS H 2.830 . 3.860 3.713 3.320 3.873 0.013 3 0 "[ . 1 . 2]" 1
117 1 8 THR HA 1 27 CYS H 2.640 . 3.480 2.402 2.146 2.594 . 0 0 "[ . 1 . 2]" 1
118 1 27 CYS H 1 27 CYS HB3 2.660 . 3.520 3.583 3.565 3.594 0.074 13 0 "[ . 1 . 2]" 1
119 1 27 CYS H 1 27 CYS HB2 2.660 . 3.520 2.473 2.380 2.545 . 0 0 "[ . 1 . 2]" 1
120 1 26 VAL H 1 27 CYS H 3.400 . 5.000 4.479 4.443 4.514 . 0 0 "[ . 1 . 2]" 1
121 1 9 CYS HB2 1 13 THR H 2.640 . 3.480 2.630 2.395 2.835 . 0 0 "[ . 1 . 2]" 1
122 1 9 CYS HB3 1 13 THR H 2.640 . 3.480 3.480 3.290 3.527 0.047 13 0 "[ . 1 . 2]" 1
123 1 12 GLY H 1 13 THR H 2.440 . 3.080 2.200 1.955 2.429 . 0 0 "[ . 1 . 2]" 1
124 1 10 VAL H 1 13 THR H 3.400 . 5.000 4.628 4.342 4.781 . 0 0 "[ . 1 . 2]" 1
125 1 11 GLY H 1 13 THR H 2.970 . 4.140 3.509 3.215 3.634 . 0 0 "[ . 1 . 2]" 1
126 1 13 THR HB 1 14 CYS H 2.900 . 4.000 4.043 3.943 4.099 0.099 20 0 "[ . 1 . 2]" 1
127 1 20 THR HB 1 21 CYS H 2.365 . 2.930 2.740 2.337 2.954 0.024 18 0 "[ . 1 . 2]" 1
128 1 21 CYS H 1 22 SER H 2.830 . 3.860 3.782 3.359 3.909 0.049 10 0 "[ . 1 . 2]" 1
129 1 14 CYS H 1 21 CYS H 3.125 . 4.450 4.405 4.105 4.519 0.069 2 0 "[ . 1 . 2]" 1
130 1 10 VAL HB 1 11 GLY H 2.625 . 3.450 2.772 2.604 3.002 . 0 0 "[ . 1 . 2]" 1
131 1 11 GLY H 1 12 GLY H 2.565 . 3.330 2.267 2.188 2.354 . 0 0 "[ . 1 . 2]" 1
132 1 8 THR H 1 8 THR HB 2.705 . 3.610 3.651 3.616 3.679 0.069 14 0 "[ . 1 . 2]" 1
133 1 8 THR HB 1 9 CYS H 2.285 . 2.770 2.557 2.293 2.772 0.002 15 0 "[ . 1 . 2]" 1
134 1 2 LEU H 1 29 ARG H 2.440 . 3.080 2.176 2.063 2.279 . 0 0 "[ . 1 . 2]" 1
135 1 4 VAL H 1 29 ARG H 2.660 . 3.520 3.387 3.245 3.548 0.028 19 0 "[ . 1 . 2]" 1
136 1 19 CYS HA 1 29 ARG H 3.400 . 5.000 4.758 4.621 5.017 0.017 13 0 "[ . 1 . 2]" 1
137 1 18 GLY H 1 19 CYS H 2.365 . 2.930 2.181 1.966 2.436 . 0 0 "[ . 1 . 2]" 1
138 1 4 VAL H 1 5 CYS H 2.425 . 3.050 2.156 2.033 2.271 . 0 0 "[ . 1 . 2]" 1
139 1 2 LEU H 1 4 VAL H 3.400 . 5.000 4.868 4.714 5.008 0.008 19 0 "[ . 1 . 2]" 1
140 1 22 SER H 1 28 THR H 2.705 . 3.610 3.372 2.948 3.614 0.004 1 0 "[ . 1 . 2]" 1
141 1 27 CYS H 1 28 THR H 3.400 . 5.000 4.356 4.287 4.401 . 0 0 "[ . 1 . 2]" 1
142 1 29 ARG H 1 30 ASN H 2.875 . 3.950 2.729 2.466 2.921 . 0 0 "[ . 1 . 2]" 1
143 1 2 LEU H 1 30 ASN H 2.955 . 4.110 1.968 1.910 2.068 . 0 0 "[ . 1 . 2]" 1
144 1 15 ASN H 1 16 THR H 2.875 . 3.950 2.436 2.253 2.597 . 0 0 "[ . 1 . 2]" 1
145 1 5 CYS H 1 7 GLU H 2.875 . 3.950 3.954 3.793 4.035 0.085 20 0 "[ . 1 . 2]" 1
146 1 19 CYS HA 1 29 ARG HA 2.505 . 3.210 2.278 2.070 2.578 . 0 0 "[ . 1 . 2]" 1
147 1 29 ARG HB3 1 30 ASN H 2.595 . 3.390 2.094 1.790 2.898 0.010 7 0 "[ . 1 . 2]" 1
148 1 29 ARG HB2 1 30 ASN H 2.595 . 3.390 3.142 2.001 3.410 0.020 15 0 "[ . 1 . 2]" 1
149 1 1 GLY HA2 1 30 ASN H 3.030 . 4.260 4.301 4.266 4.356 0.096 16 0 "[ . 1 . 2]" 1
150 1 1 GLY HA3 1 30 ASN H 3.030 . 4.260 4.246 4.099 4.301 0.041 1 0 "[ . 1 . 2]" 1
151 1 19 CYS HB2 1 20 THR H 2.595 . 3.390 3.522 3.481 3.587 0.197 19 0 "[ . 1 . 2]" 1
152 1 19 CYS HB3 1 20 THR H 2.595 . 3.390 2.401 2.276 2.547 . 0 0 "[ . 1 . 2]" 1
153 1 23 TRP HA 1 24 TRP H 2.380 . 2.960 2.212 1.936 2.385 . 0 0 "[ . 1 . 2]" 1
154 1 24 TRP H 1 24 TRP HB2 2.425 . 3.050 2.428 2.340 2.520 . 0 0 "[ . 1 . 2]" 1
155 1 24 TRP H 1 24 TRP HB3 2.425 . 3.050 2.549 2.501 2.595 . 0 0 "[ . 1 . 2]" 1
156 1 20 THR H 1 29 ARG HA 2.660 . 3.520 3.475 3.274 3.593 0.073 13 0 "[ . 1 . 2]" 1
157 1 22 SER H 1 22 SER HB2 2.505 . 3.210 2.593 2.280 2.882 . 0 0 "[ . 1 . 2]" 1
158 1 22 SER H 1 22 SER HB3 2.505 . 3.210 2.862 2.487 3.426 0.216 12 0 "[ . 1 . 2]" 1
159 1 20 THR HB 1 22 SER H 3.015 . 4.230 3.835 3.190 4.168 . 0 0 "[ . 1 . 2]" 1
160 1 4 VAL H 1 5 CYS HA 3.030 . 4.260 4.326 4.274 4.424 0.164 19 0 "[ . 1 . 2]" 1
161 1 4 VAL H 1 4 VAL HB 2.900 . 4.000 3.832 3.767 3.888 . 0 0 "[ . 1 . 2]" 1
162 1 28 THR H 1 28 THR HB 2.815 . 3.830 3.703 3.499 3.808 . 0 0 "[ . 1 . 2]" 1
163 1 28 THR HA 1 28 THR HB 2.315 . 2.830 2.565 2.484 2.623 . 0 0 "[ . 1 . 2]" 1
164 1 28 THR HB 1 29 ARG H 2.315 . 2.830 2.507 2.082 2.771 . 0 0 "[ . 1 . 2]" 1
165 1 15 ASN QB 1 16 THR H 3.300 . 4.800 2.311 2.093 2.481 . 0 0 "[ . 1 . 2]" 1
166 1 27 CYS HB2 1 28 THR H 2.595 . 3.390 3.543 3.474 3.602 0.212 19 0 "[ . 1 . 2]" 1
167 1 27 CYS HB3 1 28 THR H 2.595 . 3.390 2.411 2.192 2.623 . 0 0 "[ . 1 . 2]" 1
168 1 15 ASN QB 1 16 THR HA 3.535 . 5.270 3.926 3.649 4.284 . 0 0 "[ . 1 . 2]" 1
169 1 8 THR HA 1 26 VAL HA 2.470 . 3.140 2.298 2.107 2.655 . 0 0 "[ . 1 . 2]" 1
170 1 4 VAL HA 1 4 VAL HB 2.255 . 2.710 2.527 2.505 2.550 . 0 0 "[ . 1 . 2]" 1
171 1 9 CYS HB2 1 12 GLY H 2.830 . 3.860 2.344 2.234 2.433 . 0 0 "[ . 1 . 2]" 1
172 1 9 CYS HB3 1 12 GLY H 2.830 . 3.860 3.875 3.700 3.923 0.063 18 0 "[ . 1 . 2]" 1
173 1 24 TRP HB3 1 25 PRO HA 3.060 . 4.320 3.982 3.900 4.084 . 0 0 "[ . 1 . 2]" 1
174 1 24 TRP HB2 1 25 PRO HA 3.060 . 4.320 3.690 3.640 3.758 . 0 0 "[ . 1 . 2]" 1
175 1 5 CYS HA 1 7 GLU QB 3.735 . 5.670 5.646 5.534 5.718 0.048 10 0 "[ . 1 . 2]" 1
176 1 7 GLU H 1 7 GLU HG3 2.845 . 3.890 3.322 3.118 3.500 . 0 0 "[ . 1 . 2]" 1
177 1 7 GLU H 1 7 GLU HG2 2.845 . 3.890 2.363 2.115 2.565 . 0 0 "[ . 1 . 2]" 1
178 1 29 ARG H 1 29 ARG QG 4.090 . 6.380 3.826 2.512 4.105 . 0 0 "[ . 1 . 2]" 1
179 1 29 ARG H 1 29 ARG QD 4.090 . 6.380 3.900 3.796 4.010 . 0 0 "[ . 1 . 2]" 1
180 1 29 ARG HB3 1 29 ARG HE 2.970 . 4.140 3.592 2.125 4.257 0.117 7 0 "[ . 1 . 2]" 1
181 1 29 ARG HB2 1 29 ARG HE 2.970 . 4.140 3.139 2.108 4.067 . 0 0 "[ . 1 . 2]" 1
182 1 29 ARG HA 1 29 ARG HE 3.650 . 5.500 4.207 3.596 4.621 . 0 0 "[ . 1 . 2]" 1
183 1 2 LEU HA 1 2 LEU HG 2.920 . 4.040 3.086 3.001 3.163 . 0 0 "[ . 1 . 2]" 1
184 1 2 LEU H 1 30 ASN HB3 3.650 . 5.500 4.865 4.452 5.078 . 0 0 "[ . 1 . 2]" 1
185 1 2 LEU H 1 30 ASN HB2 3.650 . 5.500 4.814 4.175 4.987 . 0 0 "[ . 1 . 2]" 1
186 1 7 GLU HG3 1 8 THR H 2.905 . 4.010 2.921 2.805 3.006 . 0 0 "[ . 1 . 2]" 1
187 1 7 GLU HG2 1 8 THR H 2.905 . 4.010 4.112 4.078 4.150 0.140 20 0 "[ . 1 . 2]" 1
188 1 19 CYS HA 1 29 ARG QD 4.060 . 6.320 2.944 2.600 3.278 . 0 0 "[ . 1 . 2]" 1
189 1 19 CYS HA 1 29 ARG QG 4.090 . 6.380 4.124 3.594 4.600 . 0 0 "[ . 1 . 2]" 1
190 1 24 TRP HE1 1 25 PRO HA 3.385 . 4.970 3.843 3.657 4.052 . 0 0 "[ . 1 . 2]" 1
191 1 24 TRP HE1 1 25 PRO HB2 3.465 . 5.130 4.725 4.508 5.061 . 0 0 "[ . 1 . 2]" 1
192 1 29 ARG QG 1 30 ASN H 3.795 . 5.790 3.524 3.139 3.876 . 0 0 "[ . 1 . 2]" 1
193 1 24 TRP HZ2 1 25 PRO HA 3.650 . 5.500 5.341 5.186 5.476 . 0 0 "[ . 1 . 2]" 1
194 1 24 TRP HA 1 24 TRP HE1 3.650 . 5.500 5.062 5.002 5.114 . 0 0 "[ . 1 . 2]" 1
195 1 24 TRP HE1 1 25 PRO HB3 3.465 . 5.130 3.462 3.245 3.850 . 0 0 "[ . 1 . 2]" 1
196 1 4 VAL H 1 29 ARG HB3 3.400 . 5.000 4.873 4.366 5.212 0.212 2 0 "[ . 1 . 2]" 1
197 1 4 VAL H 1 29 ARG HB2 3.400 . 5.000 3.566 3.035 4.187 . 0 0 "[ . 1 . 2]" 1
198 1 2 LEU HG 1 4 VAL H 3.510 . 5.220 3.789 3.478 4.090 . 0 0 "[ . 1 . 2]" 1
199 1 4 VAL H 1 28 THR HB 3.480 . 5.160 5.098 4.566 5.238 0.078 12 0 "[ . 1 . 2]" 1
200 1 2 LEU H 1 28 THR HB 2.705 . 3.610 2.394 2.162 2.729 . 0 0 "[ . 1 . 2]" 1
201 1 15 ASN HA 1 15 ASN HD21 3.280 . 4.760 3.790 2.799 4.456 . 0 0 "[ . 1 . 2]" 1
202 1 15 ASN HA 1 15 ASN HD22 3.280 . 4.760 4.366 3.876 4.768 0.008 20 0 "[ . 1 . 2]" 1
203 1 30 ASN HA 1 30 ASN HD21 3.495 . 5.190 3.904 1.746 4.415 0.054 12 0 "[ . 1 . 2]" 1
204 1 30 ASN HA 1 30 ASN HD22 3.495 . 5.190 4.981 3.277 5.239 0.049 9 0 "[ . 1 . 2]" 1
205 1 29 ARG QG 1 30 ASN HD21 4.090 . 6.380 5.339 2.469 6.458 0.078 2 0 "[ . 1 . 2]" 1
206 1 29 ARG QG 1 30 ASN HD22 4.090 . 6.380 5.380 3.320 6.387 0.007 16 0 "[ . 1 . 2]" 1
207 1 3 PRO HA 1 28 THR HB 3.570 . 5.340 4.189 3.717 4.500 . 0 0 "[ . 1 . 2]" 1
208 1 16 THR HA 1 17 PRO HD2 2.485 . 3.170 2.300 1.956 2.518 . 0 0 "[ . 1 . 2]" 1
209 1 16 THR HA 1 17 PRO HD3 2.485 . 3.170 2.184 1.983 2.519 . 0 0 "[ . 1 . 2]" 1
210 1 16 THR HA 1 17 PRO HG2 3.295 . 4.790 4.333 4.120 4.435 . 0 0 "[ . 1 . 2]" 1
211 1 16 THR HA 1 17 PRO HG3 3.295 . 4.790 4.283 4.158 4.434 . 0 0 "[ . 1 . 2]" 1
212 1 5 CYS HB3 1 7 GLU QB 4.010 . 6.220 4.227 3.910 4.380 . 0 0 "[ . 1 . 2]" 1
213 1 5 CYS HB2 1 7 GLU QB 4.010 . 6.220 4.624 4.273 4.862 . 0 0 "[ . 1 . 2]" 1
214 1 7 GLU QB 1 27 CYS HB2 3.935 . 6.070 4.438 4.199 4.745 . 0 0 "[ . 1 . 2]" 1
215 1 7 GLU QB 1 27 CYS HB3 3.935 . 6.070 5.512 5.263 5.846 . 0 0 "[ . 1 . 2]" 1
216 1 2 LEU HG 1 3 PRO QD 3.845 . 5.890 3.231 2.998 3.551 . 0 0 "[ . 1 . 2]" 1
217 1 19 CYS H 1 29 ARG QD 4.090 . 6.380 4.133 3.789 4.512 . 0 0 "[ . 1 . 2]" 1
218 1 7 GLU HG3 1 27 CYS HB2 3.650 . 5.500 2.685 2.275 3.130 . 0 0 "[ . 1 . 2]" 1
219 1 7 GLU HG2 1 27 CYS HB2 3.650 . 5.500 2.954 2.633 3.258 . 0 0 "[ . 1 . 2]" 1
220 1 7 GLU HG3 1 27 CYS HB3 3.650 . 5.500 3.703 3.420 4.146 . 0 0 "[ . 1 . 2]" 1
221 1 7 GLU HG2 1 27 CYS HB3 3.650 . 5.500 3.973 3.525 4.319 . 0 0 "[ . 1 . 2]" 1
222 1 8 THR HB 1 26 VAL HA 3.605 . 5.410 3.680 3.349 3.947 . 0 0 "[ . 1 . 2]" 1
223 1 20 THR H 1 20 THR MG 3.165 . 4.530 3.331 3.084 3.556 . 0 0 "[ . 1 . 2]" 1
224 1 20 THR HA 1 20 THR MG 2.780 . 3.760 2.254 2.204 2.312 . 0 0 "[ . 1 . 2]" 1
225 1 26 VAL H 1 26 VAL MG1 3.695 . 5.590 3.596 2.185 3.865 . 0 0 "[ . 1 . 2]" 1
226 1 26 VAL H 1 26 VAL MG2 3.695 . 5.590 2.763 2.448 3.938 . 0 0 "[ . 1 . 2]" 1
227 1 16 THR HA 1 16 THR MG 2.735 . 3.670 2.361 2.258 2.429 . 0 0 "[ . 1 . 2]" 1
228 1 16 THR H 1 16 THR MG 3.940 . 6.080 3.738 3.675 3.770 . 0 0 "[ . 1 . 2]" 1
229 1 10 VAL HA 1 10 VAL MG1 2.905 . 4.010 2.409 2.366 2.453 . 0 0 "[ . 1 . 2]" 1
230 1 10 VAL HA 1 10 VAL MG2 2.905 . 4.010 2.429 2.373 2.482 . 0 0 "[ . 1 . 2]" 1
231 1 13 THR HA 1 13 THR MG 2.950 . 4.100 2.314 2.257 2.376 . 0 0 "[ . 1 . 2]" 1
232 1 13 THR H 1 13 THR MG 3.245 . 4.690 3.878 3.804 3.935 . 0 0 "[ . 1 . 2]" 1
233 1 13 THR MG 1 14 CYS H 3.150 . 4.500 2.786 2.548 3.158 . 0 0 "[ . 1 . 2]" 1
234 1 20 THR MG 1 21 CYS H 3.260 . 4.720 3.463 3.169 3.719 . 0 0 "[ . 1 . 2]" 1
235 1 11 GLY H 1 13 THR MG 4.160 . 6.520 6.339 5.935 6.539 0.019 8 0 "[ . 1 . 2]" 1
236 1 10 VAL H 1 10 VAL MG2 3.370 . 4.940 2.159 2.024 2.281 . 0 0 "[ . 1 . 2]" 1
237 1 10 VAL H 1 10 VAL MG1 3.370 . 4.940 3.794 3.757 3.825 . 0 0 "[ . 1 . 2]" 1
238 1 10 VAL MG2 1 11 GLY H 3.615 . 5.430 3.792 3.663 3.904 . 0 0 "[ . 1 . 2]" 1
239 1 10 VAL MG1 1 11 GLY H 3.615 . 5.430 3.675 3.459 3.860 . 0 0 "[ . 1 . 2]" 1
240 1 26 VAL MG2 1 27 CYS H 3.475 . 5.150 3.804 2.261 4.181 . 0 0 "[ . 1 . 2]" 1
241 1 26 VAL MG1 1 27 CYS H 3.475 . 5.150 2.667 2.363 3.959 . 0 0 "[ . 1 . 2]" 1
242 1 8 THR H 1 8 THR MG 3.215 . 4.630 3.227 3.116 3.335 . 0 0 "[ . 1 . 2]" 1
243 1 8 THR MG 1 9 CYS H 3.245 . 4.690 3.407 3.250 3.558 . 0 0 "[ . 1 . 2]" 1
244 1 8 THR MG 1 27 CYS H 3.495 . 5.190 3.601 3.299 3.833 . 0 0 "[ . 1 . 2]" 1
245 1 20 THR MG 1 22 SER H 3.600 . 5.400 5.192 4.639 5.410 0.010 5 0 "[ . 1 . 2]" 1
246 1 4 VAL H 1 4 VAL MG2 2.640 . 3.480 2.189 2.064 2.304 . 0 0 "[ . 1 . 2]" 1
247 1 4 VAL H 1 4 VAL MG1 2.640 . 3.480 3.092 3.025 3.176 . 0 0 "[ . 1 . 2]" 1
248 1 4 VAL MG1 1 5 CYS H 3.305 . 4.810 4.317 4.275 4.348 . 0 0 "[ . 1 . 2]" 1
249 1 4 VAL MG2 1 5 CYS H 3.305 . 4.810 3.467 3.274 3.668 . 0 0 "[ . 1 . 2]" 1
250 1 28 THR H 1 28 THR MG 3.230 . 4.660 3.240 3.051 3.427 . 0 0 "[ . 1 . 2]" 1
251 1 28 THR HA 1 28 THR MG 2.670 . 3.540 2.200 2.154 2.292 . 0 0 "[ . 1 . 2]" 1
252 1 28 THR MG 1 29 ARG H 2.935 . 4.070 3.362 3.117 3.531 . 0 0 "[ . 1 . 2]" 1
253 1 28 THR MG 1 30 ASN H 3.940 . 6.080 4.911 4.424 5.205 . 0 0 "[ . 1 . 2]" 1
254 1 2 LEU H 1 28 THR MG 3.120 . 4.440 3.419 2.831 3.868 . 0 0 "[ . 1 . 2]" 1
255 1 8 THR HB 1 10 VAL MG1 3.865 . 5.930 5.412 5.245 5.613 . 0 0 "[ . 1 . 2]" 1
256 1 16 THR MG 1 19 CYS H 3.785 . 5.770 3.616 3.166 4.030 . 0 0 "[ . 1 . 2]" 1
257 1 19 CYS H 1 20 THR MG 4.160 . 6.520 4.545 4.344 4.786 . 0 0 "[ . 1 . 2]" 1
258 1 16 THR MG 1 18 GLY H 4.145 . 6.490 4.554 4.163 4.868 . 0 0 "[ . 1 . 2]" 1
259 1 18 GLY H 1 20 THR MG 4.160 . 6.520 4.848 4.630 5.185 . 0 0 "[ . 1 . 2]" 1
260 1 3 PRO HA 1 28 THR MG 3.135 . 4.470 2.516 2.003 3.033 . 0 0 "[ . 1 . 2]" 1
261 1 16 THR MG 1 17 PRO HD2 2.965 . 4.130 2.621 2.248 2.880 . 0 0 "[ . 1 . 2]" 1
262 1 16 THR MG 1 17 PRO HD3 2.965 . 4.130 3.618 3.441 3.852 . 0 0 "[ . 1 . 2]" 1
263 1 15 ASN QB 1 16 THR MG 4.600 . 7.400 5.022 4.790 5.322 . 0 0 "[ . 1 . 2]" 1
264 1 8 THR HB 1 10 VAL MG2 3.865 . 5.930 2.979 2.828 3.073 . 0 0 "[ . 1 . 2]" 1
265 1 25 PRO QD 1 26 VAL MG2 4.605 . 7.410 2.641 2.169 4.918 . 0 0 "[ . 1 . 2]" 1
266 1 2 LEU HB3 1 4 VAL MG2 4.050 . 6.300 2.719 2.530 2.973 . 0 0 "[ . 1 . 2]" 1
267 1 2 LEU HB3 1 4 VAL MG1 4.050 . 6.300 3.756 3.283 4.101 . 0 0 "[ . 1 . 2]" 1
268 1 2 LEU HG 1 4 VAL MG2 3.170 . 4.540 2.583 2.205 3.088 . 0 0 "[ . 1 . 2]" 1
269 1 2 LEU HG 1 4 VAL MG1 3.170 . 4.540 1.981 1.889 2.107 . 0 0 "[ . 1 . 2]" 1
270 1 16 THR MG 1 17 PRO HG2 3.755 . 5.710 4.269 3.210 4.799 . 0 0 "[ . 1 . 2]" 1
271 1 16 THR MG 1 17 PRO HG3 3.755 . 5.710 4.836 4.266 5.080 . 0 0 "[ . 1 . 2]" 1
272 1 28 THR MG 1 29 ARG QD 3.885 . 5.970 6.078 5.981 6.156 0.186 14 0 "[ . 1 . 2]" 1
273 1 25 PRO QD 1 26 VAL MG1 4.605 . 7.410 4.638 3.254 5.028 . 0 0 "[ . 1 . 2]" 1
274 1 8 THR HA 1 8 THR MG 2.750 . 3.700 2.258 2.231 2.280 . 0 0 "[ . 1 . 2]" 1
275 1 8 THR MG 1 10 VAL HA 4.095 . 6.390 5.703 5.527 5.896 . 0 0 "[ . 1 . 2]" 1
276 1 1 GLY HA2 1 28 THR MG 3.725 . 5.650 2.832 2.413 3.063 . 0 0 "[ . 1 . 2]" 1
277 1 1 GLY HA3 1 28 THR MG 3.725 . 5.650 4.121 3.834 4.338 . 0 0 "[ . 1 . 2]" 1
278 1 9 CYS HA 1 10 VAL MG1 4.160 . 6.520 5.563 5.466 5.621 . 0 0 "[ . 1 . 2]" 1
279 1 8 THR HA 1 26 VAL MG2 4.005 . 6.210 3.959 3.128 4.433 . 0 0 "[ . 1 . 2]" 1
280 1 8 THR HA 1 26 VAL MG1 4.005 . 6.210 3.805 3.412 5.109 . 0 0 "[ . 1 . 2]" 1
281 1 19 CYS HA 1 20 THR MG 3.555 . 5.310 3.847 3.524 4.191 . 0 0 "[ . 1 . 2]" 1
282 1 8 THR MG 1 9 CYS HA 4.160 . 6.520 5.334 5.268 5.432 . 0 0 "[ . 1 . 2]" 1
283 1 9 CYS HA 1 10 VAL MG2 4.160 . 6.520 3.945 3.839 4.067 . 0 0 "[ . 1 . 2]" 1
284 1 8 THR MG 1 10 VAL HB 4.130 . 6.460 6.491 6.341 6.543 0.083 4 0 "[ . 1 . 2]" 1
285 1 19 CYS HA 1 28 THR MG 4.160 . 6.520 6.224 6.100 6.418 . 0 0 "[ . 1 . 2]" 1
286 1 22 SER H 1 28 THR MG 3.820 . 5.840 3.779 3.317 4.677 . 0 0 "[ . 1 . 2]" 1
287 1 1 GLY QA 1 28 THR HB 3.195 . 4.590 2.351 2.180 2.728 . 0 0 "[ . 1 . 2]" 1
288 1 1 GLY QA 1 28 THR MG 3.300 . 4.800 2.784 2.389 3.004 . 0 0 "[ . 1 . 2]" 1
289 1 1 GLY QA 1 30 ASN H 2.760 . 3.720 3.806 3.754 3.834 0.114 1 0 "[ . 1 . 2]" 1
290 1 2 LEU H 1 2 LEU QD 3.395 . 4.990 3.889 3.832 3.933 . 0 0 "[ . 1 . 2]" 1
291 1 2 LEU H 1 30 ASN QB 3.305 . 4.810 4.303 3.969 4.470 . 0 0 "[ . 1 . 2]" 1
292 1 2 LEU QB 1 2 LEU HG 2.215 . 2.630 2.362 2.326 2.385 . 0 0 "[ . 1 . 2]" 1
293 1 2 LEU QB 1 3 PRO QD 3.970 . 6.140 3.695 3.641 3.747 . 0 0 "[ . 1 . 2]" 1
294 1 2 LEU QB 1 4 VAL H 2.915 . 4.030 4.039 3.981 4.070 0.040 19 0 "[ . 1 . 2]" 1
295 1 2 LEU QB 1 4 VAL QG 2.875 . 3.950 2.610 2.443 2.825 . 0 0 "[ . 1 . 2]" 1
296 1 2 LEU HB2 1 4 VAL MG1 4.050 . 6.300 4.545 4.290 4.742 . 0 0 "[ . 1 . 2]" 1
297 1 2 LEU HB2 1 4 VAL MG2 4.050 . 6.300 4.107 3.906 4.312 . 0 0 "[ . 1 . 2]" 1
298 1 2 LEU QD 1 3 PRO QD 4.250 . 6.700 2.169 1.953 2.490 . 0 0 "[ . 1 . 2]" 1
299 1 2 LEU QD 1 30 ASN QB 3.485 . 5.170 4.789 4.451 5.179 0.009 16 0 "[ . 1 . 2]" 1
300 1 3 PRO QB 1 4 VAL H 2.785 . 3.770 3.820 3.790 3.860 0.090 2 0 "[ . 1 . 2]" 1
301 1 3 PRO QB 1 26 VAL QG 3.255 . 4.710 2.322 1.875 2.928 . 0 0 "[ . 1 . 2]" 1
302 1 3 PRO QB 1 28 THR MG 3.440 . 5.080 2.775 2.351 3.334 . 0 0 "[ . 1 . 2]" 1
303 1 4 VAL H 1 29 ARG QB 3.045 . 4.290 3.480 2.981 4.021 . 0 0 "[ . 1 . 2]" 1
304 1 4 VAL QG 1 5 CYS HA 3.530 . 5.260 3.702 3.488 3.894 . 0 0 "[ . 1 . 2]" 1
305 1 4 VAL QG 1 6 GLY H 3.870 . 5.940 4.530 4.435 4.640 . 0 0 "[ . 1 . 2]" 1
306 1 5 CYS H 1 5 CYS QB 2.305 . 2.810 2.428 2.362 2.509 . 0 0 "[ . 1 . 2]" 1
307 1 5 CYS QB 1 6 GLY H 2.535 . 3.270 2.809 2.650 3.077 . 0 0 "[ . 1 . 2]" 1
308 1 5 CYS QB 1 7 GLU QB 3.580 . 5.360 3.911 3.750 4.056 . 0 0 "[ . 1 . 2]" 1
309 1 5 CYS QB 1 16 THR MG 3.450 . 5.100 3.374 3.046 3.869 . 0 0 "[ . 1 . 2]" 1
310 1 5 CYS QB 1 27 CYS QB 3.040 . 4.280 2.412 2.062 2.879 . 0 0 "[ . 1 . 2]" 1
311 1 6 GLY H 1 7 GLU QG 3.400 . 5.000 4.404 4.050 4.624 . 0 0 "[ . 1 . 2]" 1
312 1 7 GLU H 1 7 GLU QG 2.605 . 3.410 2.315 2.084 2.493 . 0 0 "[ . 1 . 2]" 1
313 1 7 GLU HA 1 7 GLU QG 2.645 . 3.490 3.316 3.301 3.342 . 0 0 "[ . 1 . 2]" 1
314 1 7 GLU QB 1 27 CYS QB 3.510 . 5.220 4.263 4.044 4.550 . 0 0 "[ . 1 . 2]" 1
315 1 7 GLU QG 1 8 THR H 2.635 . 3.470 2.863 2.758 2.938 . 0 0 "[ . 1 . 2]" 1
316 1 7 GLU QG 1 27 CYS QB 3.000 . 4.200 2.422 2.139 2.712 . 0 0 "[ . 1 . 2]" 1
317 1 8 THR HA 1 10 VAL QG 3.885 . 5.970 4.900 4.773 5.045 . 0 0 "[ . 1 . 2]" 1
318 1 8 THR HA 1 26 VAL QG 3.555 . 5.310 3.354 3.094 3.681 . 0 0 "[ . 1 . 2]" 1
319 1 8 THR HB 1 10 VAL QG 3.185 . 4.570 2.965 2.818 3.059 . 0 0 "[ . 1 . 2]" 1
320 1 8 THR HB 1 25 PRO QB 3.020 . 4.240 3.264 3.052 3.521 . 0 0 "[ . 1 . 2]" 1
321 1 9 CYS H 1 9 CYS QB 2.535 . 3.270 3.062 2.959 3.138 . 0 0 "[ . 1 . 2]" 1
322 1 9 CYS H 1 25 PRO QB 2.995 . 4.190 3.313 3.030 3.605 . 0 0 "[ . 1 . 2]" 1
323 1 9 CYS HA 1 9 CYS QB 2.200 . 2.600 2.178 2.170 2.187 . 0 0 "[ . 1 . 2]" 1
324 1 9 CYS HA 1 10 VAL QG 3.445 . 5.090 3.867 3.767 3.974 . 0 0 "[ . 1 . 2]" 1
325 1 9 CYS QB 1 11 GLY H 3.105 . 4.410 3.914 3.773 4.042 . 0 0 "[ . 1 . 2]" 1
326 1 9 CYS QB 1 12 GLY H 2.555 . 3.310 2.325 2.217 2.410 . 0 0 "[ . 1 . 2]" 1
327 1 9 CYS QB 1 13 THR H 2.415 . 3.030 2.555 2.340 2.723 . 0 0 "[ . 1 . 2]" 1
328 1 10 VAL H 1 10 VAL QG 2.855 . 3.910 2.147 2.016 2.264 . 0 0 "[ . 1 . 2]" 1
329 1 10 VAL HA 1 25 PRO QB 3.045 . 4.290 2.408 2.163 2.724 . 0 0 "[ . 1 . 2]" 1
330 1 10 VAL QG 1 11 GLY H 3.270 . 4.740 3.321 3.211 3.430 . 0 0 "[ . 1 . 2]" 1
331 1 10 VAL QG 1 11 GLY QA 3.420 . 5.040 3.516 3.395 3.642 . 0 0 "[ . 1 . 2]" 1
332 1 10 VAL QG 1 25 PRO HA 3.900 . 6.000 4.494 4.172 4.747 . 0 0 "[ . 1 . 2]" 1
333 1 10 VAL QG 1 25 PRO QB 3.815 . 5.830 2.674 2.251 3.132 . 0 0 "[ . 1 . 2]" 1
334 1 10 VAL QG 1 25 PRO QD 4.535 . 7.270 4.947 4.531 5.415 . 0 0 "[ . 1 . 2]" 1
335 1 11 GLY H 1 11 GLY QA 2.170 . 2.540 2.247 2.233 2.277 . 0 0 "[ . 1 . 2]" 1
336 1 11 GLY QA 1 12 GLY H 2.405 . 3.010 2.864 2.791 2.922 . 0 0 "[ . 1 . 2]" 1
337 1 12 GLY QA 1 13 THR H 2.350 . 2.900 2.872 2.767 2.908 0.008 8 0 "[ . 1 . 2]" 1
338 1 13 THR H 1 21 CYS QB 3.570 . 5.340 4.017 3.754 4.272 . 0 0 "[ . 1 . 2]" 1
339 1 14 CYS H 1 14 CYS QB 2.445 . 3.090 2.495 2.445 2.548 . 0 0 "[ . 1 . 2]" 1
340 1 14 CYS H 1 21 CYS QB 3.090 . 4.380 3.782 3.502 4.082 . 0 0 "[ . 1 . 2]" 1
341 1 14 CYS QB 1 19 CYS HA 3.570 . 5.340 4.714 4.422 5.190 . 0 0 "[ . 1 . 2]" 1
342 1 15 ASN HA 1 15 ASN QD 2.965 . 4.130 3.558 2.738 4.083 . 0 0 "[ . 1 . 2]" 1
343 1 16 THR H 1 19 CYS QB 2.975 . 4.150 4.072 3.859 4.188 0.038 19 0 "[ . 1 . 2]" 1
344 1 16 THR HA 1 17 PRO QG 2.890 . 3.980 3.831 3.772 3.870 . 0 0 "[ . 1 . 2]" 1
345 1 16 THR HA 1 17 PRO QD 2.160 . 2.520 1.936 1.891 1.971 . 0 0 "[ . 1 . 2]" 1
346 1 16 THR HB 1 19 CYS QB 2.910 . 4.020 2.771 2.445 3.044 . 0 0 "[ . 1 . 2]" 1
347 1 16 THR MG 1 17 PRO QB 3.615 . 5.430 4.188 3.907 4.546 . 0 0 "[ . 1 . 2]" 1
348 1 16 THR MG 1 17 PRO QG 3.395 . 4.990 3.983 3.122 4.386 . 0 0 "[ . 1 . 2]" 1
349 1 16 THR MG 1 17 PRO QD 2.670 . 3.540 2.557 2.228 2.769 . 0 0 "[ . 1 . 2]" 1
350 1 16 THR MG 1 19 CYS QB 3.510 . 5.220 3.737 3.385 4.005 . 0 0 "[ . 1 . 2]" 1
351 1 17 PRO QG 1 18 GLY H 3.400 . 5.000 4.775 4.717 4.858 . 0 0 "[ . 1 . 2]" 1
352 1 19 CYS H 1 19 CYS QB 2.390 . 2.980 2.575 2.513 2.621 . 0 0 "[ . 1 . 2]" 1
353 1 19 CYS HA 1 29 ARG QB 3.400 . 5.000 4.382 4.162 4.648 . 0 0 "[ . 1 . 2]" 1
354 1 19 CYS QB 1 20 THR H 2.330 . 2.860 2.363 2.249 2.494 . 0 0 "[ . 1 . 2]" 1
355 1 19 CYS QB 1 29 ARG QD 3.665 . 5.530 3.692 3.586 3.881 . 0 0 "[ . 1 . 2]" 1
356 1 20 THR HA 1 21 CYS QB 3.005 . 4.210 4.099 4.012 4.171 . 0 0 "[ . 1 . 2]" 1
357 1 20 THR HB 1 21 CYS QB 3.515 . 5.230 4.530 4.180 4.745 . 0 0 "[ . 1 . 2]" 1
358 1 21 CYS H 1 21 CYS QB 2.215 . 2.630 2.320 2.284 2.374 . 0 0 "[ . 1 . 2]" 1
359 1 24 TRP QB 1 24 TRP HE1 3.225 . 4.650 4.458 4.437 4.478 . 0 0 "[ . 1 . 2]" 1
360 1 24 TRP QB 1 25 PRO HA 2.700 . 3.600 3.400 3.356 3.472 . 0 0 "[ . 1 . 2]" 1
361 1 24 TRP QB 1 26 VAL H 3.120 . 4.440 4.410 4.303 4.503 0.063 19 0 "[ . 1 . 2]" 1
362 1 24 TRP HD1 1 25 PRO QB 3.195 . 4.590 3.933 3.749 4.255 . 0 0 "[ . 1 . 2]" 1
363 1 24 TRP HE1 1 25 PRO QB 3.150 . 4.500 3.377 3.175 3.709 . 0 0 "[ . 1 . 2]" 1
364 1 24 TRP HZ3 1 25 PRO QG 3.400 . 5.000 4.214 3.512 4.606 . 0 0 "[ . 1 . 2]" 1
365 1 24 TRP HZ2 1 25 PRO QB 3.400 . 5.000 3.733 3.508 3.892 . 0 0 "[ . 1 . 2]" 1
366 1 24 TRP HZ2 1 25 PRO QG 3.575 . 5.350 4.631 4.168 5.035 . 0 0 "[ . 1 . 2]" 1
367 1 24 TRP HH2 1 25 PRO QB 3.570 . 5.340 4.585 4.184 4.973 . 0 0 "[ . 1 . 2]" 1
368 1 25 PRO QD 1 26 VAL QG 3.885 . 5.970 2.417 2.166 3.552 . 0 0 "[ . 1 . 2]" 1
369 1 26 VAL H 1 26 VAL QG 3.085 . 4.370 2.474 2.174 2.643 . 0 0 "[ . 1 . 2]" 1
370 1 26 VAL QG 1 27 CYS H 3.040 . 4.280 2.424 2.243 2.674 . 0 0 "[ . 1 . 2]" 1
371 1 26 VAL QG 1 29 ARG QD 4.530 . 7.260 7.294 7.084 7.365 0.105 11 0 "[ . 1 . 2]" 1
372 1 27 CYS H 1 27 CYS QB 2.375 . 2.950 2.431 2.347 2.495 . 0 0 "[ . 1 . 2]" 1
373 1 27 CYS QB 1 28 THR H 2.380 . 2.960 2.372 2.171 2.563 . 0 0 "[ . 1 . 2]" 1
374 1 28 THR MG 1 30 ASN QD 4.045 . 6.290 6.217 5.920 6.459 0.169 12 0 "[ . 1 . 2]" 1
375 1 29 ARG H 1 29 ARG QB 2.305 . 2.810 2.254 2.167 2.296 . 0 0 "[ . 1 . 2]" 1
376 1 29 ARG QB 1 29 ARG HE 2.705 . 3.610 2.790 2.092 3.694 0.084 20 0 "[ . 1 . 2]" 1
377 1 29 ARG QB 1 30 ASN QB 3.425 . 5.050 3.516 2.998 3.763 . 0 0 "[ . 1 . 2]" 1
378 1 29 ARG QB 1 30 ASN QD 3.280 . 4.760 3.861 2.133 4.890 0.130 12 0 "[ . 1 . 2]" 1
379 1 30 ASN H 1 30 ASN QD 3.570 . 5.340 3.332 2.575 4.206 . 0 0 "[ . 1 . 2]" 1
380 1 30 ASN HA 1 30 ASN QD 3.175 . 4.550 3.762 1.740 4.196 0.060 12 0 "[ . 1 . 2]" 1
381 1 30 ASN QB 1 30 ASN QD 2.390 . 2.980 2.190 2.064 2.744 . 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 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 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 5 CYS SG 1 19 CYS SG 1.950 . 2.100 2.028 2.010 2.043 . 0 0 "[ . 1 . 2]" 2
2 1 5 CYS SG 1 19 CYS CB 2.450 . 3.100 3.026 3.004 3.062 . 0 0 "[ . 1 . 2]" 2
3 1 5 CYS CB 1 19 CYS SG 2.450 . 3.100 3.040 3.011 3.075 . 0 0 "[ . 1 . 2]" 2
4 1 9 CYS SG 1 21 CYS SG 1.950 . 2.100 2.024 2.015 2.031 . 0 0 "[ . 1 . 2]" 2
5 1 9 CYS SG 1 21 CYS CB 2.450 . 3.100 2.996 2.969 3.032 . 0 0 "[ . 1 . 2]" 2
6 1 9 CYS CB 1 21 CYS SG 2.450 . 3.100 3.064 3.035 3.093 . 0 0 "[ . 1 . 2]" 2
7 1 14 CYS SG 1 27 CYS SG 1.950 . 2.100 2.025 2.019 2.033 . 0 0 "[ . 1 . 2]" 2
8 1 14 CYS SG 1 27 CYS CB 2.450 . 3.100 2.988 2.970 3.007 . 0 0 "[ . 1 . 2]" 2
9 1 14 CYS CB 1 27 CYS SG 2.450 . 3.100 3.034 3.007 3.058 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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