NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
571920 |
2mh1   |
19611 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mh1
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 362
_Distance_constraint_stats_list.Viol_count 829
_Distance_constraint_stats_list.Viol_total 1053.504
_Distance_constraint_stats_list.Viol_max 0.249
_Distance_constraint_stats_list.Viol_rms 0.0271
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0073
_Distance_constraint_stats_list.Viol_average_violations_only 0.0635
_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 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 GLY 0.130 0.068 11 0 "[ . 1 . 2]"
1 3 GLY 0.148 0.068 11 0 "[ . 1 . 2]"
1 4 CYS 0.985 0.073 1 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 GLU 1.951 0.115 15 0 "[ . 1 . 2]"
1 7 THR 3.441 0.130 6 0 "[ . 1 . 2]"
1 8 CYS 3.688 0.104 15 0 "[ . 1 . 2]"
1 9 VAL 2.267 0.104 15 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 4.167 0.140 3 0 "[ . 1 . 2]"
1 13 CYS 3.425 0.140 3 0 "[ . 1 . 2]"
1 14 ASN 0.357 0.093 6 0 "[ . 1 . 2]"
1 15 THR 0.132 0.054 14 0 "[ . 1 . 2]"
1 16 PRO 4.794 0.249 20 0 "[ . 1 . 2]"
1 17 GLY 4.686 0.249 20 0 "[ . 1 . 2]"
1 18 CYS 2.336 0.113 12 0 "[ . 1 . 2]"
1 19 THR 3.742 0.218 11 0 "[ . 1 . 2]"
1 20 CYS 2.945 0.218 11 0 "[ . 1 . 2]"
1 21 SER 1.592 0.142 14 0 "[ . 1 . 2]"
1 22 TRP 6.675 0.129 9 0 "[ . 1 . 2]"
1 23 PRO 4.543 0.129 9 0 "[ . 1 . 2]"
1 24 VAL 3.003 0.119 3 0 "[ . 1 . 2]"
1 25 CYS 7.080 0.233 13 0 "[ . 1 . 2]"
1 26 THR 4.412 0.157 11 0 "[ . 1 . 2]"
1 27 ARG 8.233 0.229 17 0 "[ . 1 . 2]"
1 28 ASN 4.991 0.229 17 0 "[ . 1 . 2]"
1 29 GLY 0.131 0.080 5 0 "[ . 1 . 2]"
1 30 LEU 4.171 0.159 2 0 "[ . 1 . 2]"
1 31 PRO 4.485 0.222 9 0 "[ . 1 . 2]"
1 32 VAL 2.600 0.163 17 0 "[ . 1 . 2]"
1 33 THR 2.404 0.222 9 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 19 THR H 1 19 THR HB 3.730 . 3.730 2.570 2.414 2.898 . 0 0 "[ . 1 . 2]" 1
2 1 15 THR H 1 15 THR HB 3.390 . 3.390 2.536 2.454 2.614 . 0 0 "[ . 1 . 2]" 1
3 1 21 SER H 1 21 SER HB2 3.480 . 3.480 2.846 2.394 3.508 0.028 18 0 "[ . 1 . 2]" 1
4 1 21 SER H 1 21 SER HB3 3.480 . 3.480 3.023 2.474 3.622 0.142 14 0 "[ . 1 . 2]" 1
5 1 20 CYS H 1 20 CYS HB3 3.240 . 3.240 2.411 2.356 2.466 . 0 0 "[ . 1 . 2]" 1
6 1 20 CYS H 1 20 CYS HB2 3.240 . 3.240 2.679 2.486 2.857 . 0 0 "[ . 1 . 2]" 1
7 1 27 ARG H 1 27 ARG HB3 3.390 . 3.390 3.157 2.441 3.579 0.189 3 0 "[ . 1 . 2]" 1
8 1 27 ARG H 1 27 ARG HB2 3.390 . 3.390 2.914 2.221 3.538 0.148 15 0 "[ . 1 . 2]" 1
9 1 9 VAL H 1 9 VAL HB 3.020 . 3.020 2.757 2.656 2.819 . 0 0 "[ . 1 . 2]" 1
10 1 13 CYS H 1 13 CYS HB2 3.330 . 3.330 2.608 2.444 2.894 . 0 0 "[ . 1 . 2]" 1
11 1 24 VAL H 1 24 VAL HB 3.700 . 3.700 3.750 3.730 3.783 0.083 12 0 "[ . 1 . 2]" 1
12 1 32 VAL H 1 32 VAL HB 3.390 . 3.390 2.799 2.546 3.530 0.140 1 0 "[ . 1 . 2]" 1
13 1 18 CYS H 1 18 CYS HB3 3.640 . 3.640 3.647 3.615 3.681 0.041 17 0 "[ . 1 . 2]" 1
14 1 18 CYS H 1 18 CYS HB2 3.140 . 3.140 2.560 2.475 2.648 . 0 0 "[ . 1 . 2]" 1
15 1 12 THR H 1 12 THR HB 3.610 . 3.610 3.100 2.706 3.540 . 0 0 "[ . 1 . 2]" 1
16 1 25 CYS H 1 25 CYS HB2 3.640 . 3.640 2.275 2.114 2.468 . 0 0 "[ . 1 . 2]" 1
17 1 25 CYS H 1 25 CYS HB3 3.210 . 3.210 3.427 3.404 3.443 0.233 13 0 "[ . 1 . 2]" 1
18 1 33 THR H 1 33 THR HB 3.760 . 3.760 3.024 2.537 3.715 . 0 0 "[ . 1 . 2]" 1
19 1 8 CYS H 1 8 CYS HB2 3.670 . 3.670 3.715 3.680 3.749 0.079 16 0 "[ . 1 . 2]" 1
20 1 8 CYS H 1 8 CYS HB3 3.610 . 3.610 3.127 2.915 3.232 . 0 0 "[ . 1 . 2]" 1
21 1 4 CYS H 1 4 CYS HB2 3.730 . 3.730 2.728 2.438 2.958 . 0 0 "[ . 1 . 2]" 1
22 1 7 THR H 1 7 THR HB 3.450 . 3.450 3.542 3.494 3.580 0.130 6 0 "[ . 1 . 2]" 1
23 1 14 ASN QB 1 15 THR H 5.080 . 5.080 2.707 2.196 3.390 . 0 0 "[ . 1 . 2]" 1
24 1 8 CYS HA 1 8 CYS HB2 2.960 . 2.960 2.439 2.400 2.480 . 0 0 "[ . 1 . 2]" 1
25 1 7 THR HA 1 7 THR HB 2.960 . 2.960 2.486 2.408 2.572 . 0 0 "[ . 1 . 2]" 1
26 1 22 TRP H 1 22 TRP QB 3.870 . 3.870 2.112 2.082 2.149 . 0 0 "[ . 1 . 2]" 1
27 1 32 VAL HA 1 33 THR H 3.270 . 3.270 2.000 1.893 2.234 . 0 0 "[ . 1 . 2]" 1
28 1 20 CYS HB3 1 21 SER H 4.510 . 4.510 4.237 4.086 4.361 . 0 0 "[ . 1 . 2]" 1
29 1 20 CYS HB2 1 21 SER H 4.510 . 4.510 4.265 4.133 4.371 . 0 0 "[ . 1 . 2]" 1
30 1 20 CYS HA 1 21 SER H 2.680 . 2.680 2.072 2.027 2.109 . 0 0 "[ . 1 . 2]" 1
31 1 19 THR HA 1 20 CYS H 3.110 . 3.110 2.325 2.239 2.469 . 0 0 "[ . 1 . 2]" 1
32 1 4 CYS HB3 1 5 GLY H 4.200 . 4.200 3.071 2.412 3.621 . 0 0 "[ . 1 . 2]" 1
33 1 4 CYS HB2 1 5 GLY H 5.040 . 5.040 4.105 3.679 4.415 . 0 0 "[ . 1 . 2]" 1
34 1 25 CYS HB2 1 26 THR H 3.860 . 3.860 3.882 3.708 3.941 0.081 20 0 "[ . 1 . 2]" 1
35 1 25 CYS HB3 1 26 THR H 4.570 . 4.570 2.813 2.514 3.076 . 0 0 "[ . 1 . 2]" 1
36 1 20 CYS HA 1 26 THR H 3.890 . 3.890 3.655 3.540 3.842 . 0 0 "[ . 1 . 2]" 1
37 1 26 THR H 1 27 ARG HA 5.500 . 5.500 4.658 4.329 4.875 . 0 0 "[ . 1 . 2]" 1
38 1 25 CYS HA 1 26 THR H 2.770 . 2.770 2.157 2.088 2.278 . 0 0 "[ . 1 . 2]" 1
39 1 18 CYS HA 1 26 THR H 4.660 . 4.660 4.132 3.889 4.580 . 0 0 "[ . 1 . 2]" 1
40 1 18 CYS HA 1 19 THR H 2.800 . 2.800 2.055 1.916 2.165 . 0 0 "[ . 1 . 2]" 1
41 1 19 THR H 1 25 CYS HA 4.820 . 4.820 4.475 4.293 4.697 . 0 0 "[ . 1 . 2]" 1
42 1 19 THR H 1 26 THR HA 5.500 . 5.500 4.578 4.444 4.699 . 0 0 "[ . 1 . 2]" 1
43 1 19 THR H 1 27 ARG HA 4.140 . 4.140 3.032 2.707 3.508 . 0 0 "[ . 1 . 2]" 1
44 1 18 CYS HB3 1 19 THR H 3.700 . 3.700 3.158 2.883 3.295 . 0 0 "[ . 1 . 2]" 1
45 1 13 CYS HB3 1 15 THR H 4.480 . 4.480 2.964 2.434 3.480 . 0 0 "[ . 1 . 2]" 1
46 1 15 THR H 1 18 CYS HB2 5.500 . 5.500 3.884 3.233 4.468 . 0 0 "[ . 1 . 2]" 1
47 1 21 SER H 1 25 CYS HA 3.520 . 3.520 2.599 2.431 2.980 . 0 0 "[ . 1 . 2]" 1
48 1 21 SER H 1 22 TRP HA 5.340 . 5.340 3.948 3.743 4.202 . 0 0 "[ . 1 . 2]" 1
49 1 21 SER H 1 22 TRP QB 6.380 . 6.380 4.722 4.489 4.966 . 0 0 "[ . 1 . 2]" 1
50 1 19 THR HB 1 20 CYS H 3.610 . 3.610 3.620 3.508 3.661 0.051 13 0 "[ . 1 . 2]" 1
51 1 20 CYS H 1 25 CYS HA 5.500 . 5.500 4.737 4.606 4.868 . 0 0 "[ . 1 . 2]" 1
52 1 17 GLY H 1 18 CYS HA 5.440 . 5.440 4.898 4.749 5.015 . 0 0 "[ . 1 . 2]" 1
53 1 26 THR HA 1 27 ARG H 2.870 . 2.870 2.830 2.673 3.027 0.157 11 0 "[ . 1 . 2]" 1
54 1 16 PRO HA 1 17 GLY H 2.870 . 2.870 3.075 3.040 3.119 0.249 20 0 "[ . 1 . 2]" 1
55 1 16 PRO HB2 1 17 GLY H 4.170 . 4.170 3.626 3.182 3.790 . 0 0 "[ . 1 . 2]" 1
56 1 8 CYS HB3 1 9 VAL H 4.350 . 4.350 4.443 4.431 4.454 0.104 15 0 "[ . 1 . 2]" 1
57 1 8 CYS HB2 1 9 VAL H 5.100 . 5.100 4.315 4.266 4.390 . 0 0 "[ . 1 . 2]" 1
58 1 12 THR HB 1 13 CYS H 3.390 . 3.390 3.464 3.391 3.530 0.140 3 0 "[ . 1 . 2]" 1
59 1 8 CYS HA 1 9 VAL H 3.110 . 3.110 2.690 2.544 2.768 . 0 0 "[ . 1 . 2]" 1
60 1 4 CYS H 1 26 THR HA 4.230 . 4.230 2.893 2.122 3.506 . 0 0 "[ . 1 . 2]" 1
61 1 31 PRO HA 1 32 VAL H 2.770 . 2.770 2.168 1.800 2.351 . 0 0 "[ . 1 . 2]" 1
62 1 28 ASN HA 1 29 GLY H 3.210 . 3.210 2.404 2.075 3.290 0.080 5 0 "[ . 1 . 2]" 1
63 1 18 CYS HA 1 28 ASN H 4.260 . 4.260 3.674 2.997 4.207 . 0 0 "[ . 1 . 2]" 1
64 1 7 THR HA 1 8 CYS H 2.800 . 2.800 2.375 2.280 2.454 . 0 0 "[ . 1 . 2]" 1
65 1 21 SER HA 1 22 TRP H 3.140 . 3.140 2.385 2.231 2.520 . 0 0 "[ . 1 . 2]" 1
66 1 20 CYS HA 1 22 TRP H 5.130 . 5.130 4.176 3.923 4.445 . 0 0 "[ . 1 . 2]" 1
67 1 31 PRO HA 1 33 THR H 5.500 . 5.500 5.461 5.198 5.722 0.222 9 0 "[ . 1 . 2]" 1
68 1 7 THR HA 1 25 CYS H 3.550 . 3.550 2.337 2.106 2.413 . 0 0 "[ . 1 . 2]" 1
69 1 6 GLU HA 1 25 CYS H 5.500 . 5.500 5.005 4.832 5.250 . 0 0 "[ . 1 . 2]" 1
70 1 8 CYS HA 1 12 THR H 4.630 . 4.630 3.338 2.584 3.882 . 0 0 "[ . 1 . 2]" 1
71 1 16 PRO HA 1 18 CYS H 3.860 . 3.860 3.436 3.222 3.649 . 0 0 "[ . 1 . 2]" 1
72 1 4 CYS HB3 1 6 GLU H 4.760 . 4.760 2.496 1.898 3.014 . 0 0 "[ . 1 . 2]" 1
73 1 4 CYS HB2 1 6 GLU H 4.570 . 4.570 3.463 2.962 4.090 . 0 0 "[ . 1 . 2]" 1
74 1 8 CYS HB2 1 12 THR H 4.140 . 4.140 3.062 2.394 3.436 . 0 0 "[ . 1 . 2]" 1
75 1 8 CYS HB3 1 12 THR H 4.170 . 4.170 4.172 3.669 4.260 0.090 11 0 "[ . 1 . 2]" 1
76 1 28 ASN QB 1 30 LEU H 5.480 . 5.480 4.628 2.593 5.375 . 0 0 "[ . 1 . 2]" 1
77 1 21 SER HB3 1 22 TRP H 4.850 . 4.850 4.385 4.157 4.547 . 0 0 "[ . 1 . 2]" 1
78 1 21 SER HB2 1 22 TRP H 4.850 . 4.850 4.484 4.259 4.617 . 0 0 "[ . 1 . 2]" 1
79 1 8 CYS H 1 23 PRO HA 4.630 . 4.630 3.761 3.643 3.908 . 0 0 "[ . 1 . 2]" 1
80 1 22 TRP QB 1 24 VAL H 5.610 . 5.610 4.512 4.416 4.621 . 0 0 "[ . 1 . 2]" 1
81 1 28 ASN QB 1 29 GLY H 5.170 . 5.170 3.444 2.877 4.074 . 0 0 "[ . 1 . 2]" 1
82 1 31 PRO HB2 1 32 VAL H 4.040 . 4.040 3.525 2.679 3.869 . 0 0 "[ . 1 . 2]" 1
83 1 32 VAL HB 1 33 THR H 3.980 . 3.980 4.011 3.497 4.143 0.163 17 0 "[ . 1 . 2]" 1
84 1 24 VAL HB 1 25 CYS H 3.480 . 3.480 2.768 2.569 2.953 . 0 0 "[ . 1 . 2]" 1
85 1 31 PRO HB3 1 32 VAL H 4.040 . 4.040 3.300 2.751 3.641 . 0 0 "[ . 1 . 2]" 1
86 1 9 VAL HB 1 10 GLY H 4.450 . 4.450 2.754 2.494 2.911 . 0 0 "[ . 1 . 2]" 1
87 1 6 GLU QB 1 7 THR H 4.770 . 4.770 2.628 2.168 2.841 . 0 0 "[ . 1 . 2]" 1
88 1 27 ARG HB2 1 28 ASN H 4.290 . 4.290 3.508 2.320 4.326 0.036 7 0 "[ . 1 . 2]" 1
89 1 27 ARG HB3 1 28 ASN H 4.290 . 4.290 3.421 2.279 4.100 . 0 0 "[ . 1 . 2]" 1
90 1 7 THR HB 1 8 CYS H 2.770 . 2.770 2.575 2.360 2.778 0.008 13 0 "[ . 1 . 2]" 1
91 1 24 VAL HA 1 25 CYS H 3.520 . 3.520 2.400 2.349 2.501 . 0 0 "[ . 1 . 2]" 1
92 1 6 GLU HA 1 7 THR H 3.360 . 3.360 2.328 2.170 2.537 . 0 0 "[ . 1 . 2]" 1
93 1 25 CYS H 1 26 THR H 5.500 . 5.500 4.399 4.310 4.463 . 0 0 "[ . 1 . 2]" 1
94 1 18 CYS H 1 19 THR H 5.500 . 5.500 4.296 4.198 4.434 . 0 0 "[ . 1 . 2]" 1
95 1 21 SER H 1 22 TRP H 4.630 . 4.630 3.237 2.926 3.630 . 0 0 "[ . 1 . 2]" 1
96 1 11 GLY H 1 12 THR H 3.520 . 3.520 2.559 2.017 3.370 . 0 0 "[ . 1 . 2]" 1
97 1 8 CYS H 1 25 CYS H 4.380 . 4.380 3.790 3.471 4.005 . 0 0 "[ . 1 . 2]" 1
98 1 24 VAL H 1 25 CYS H 4.850 . 4.850 4.572 4.549 4.626 . 0 0 "[ . 1 . 2]" 1
99 1 29 GLY H 1 30 LEU H 3.730 . 3.730 2.638 2.157 3.166 . 0 0 "[ . 1 . 2]" 1
100 1 22 TRP H 1 24 VAL H 4.820 . 4.820 4.254 4.154 4.476 . 0 0 "[ . 1 . 2]" 1
101 1 4 CYS H 1 6 GLU H 5.500 . 5.500 4.737 4.196 5.313 . 0 0 "[ . 1 . 2]" 1
102 1 5 GLY H 1 6 GLU H 3.790 . 3.790 2.476 1.987 2.764 . 0 0 "[ . 1 . 2]" 1
103 1 12 THR H 1 13 CYS H 4.070 . 4.070 4.154 4.114 4.205 0.135 4 0 "[ . 1 . 2]" 1
104 1 28 ASN H 1 30 LEU H 5.500 . 5.500 3.818 3.056 4.828 . 0 0 "[ . 1 . 2]" 1
105 1 8 CYS H 1 9 VAL H 3.480 . 3.480 2.542 2.350 2.727 . 0 0 "[ . 1 . 2]" 1
106 1 2 GLY H 1 3 GLY H 3.760 . 3.760 2.982 2.092 3.828 0.068 11 0 "[ . 1 . 2]" 1
107 1 10 GLY H 1 11 GLY H 4.200 . 4.200 2.542 2.324 2.720 . 0 0 "[ . 1 . 2]" 1
108 1 10 GLY H 1 12 THR H 5.500 . 5.500 4.074 3.592 4.792 . 0 0 "[ . 1 . 2]" 1
109 1 17 GLY H 1 18 CYS H 3.420 . 3.420 2.242 2.145 2.385 . 0 0 "[ . 1 . 2]" 1
110 1 27 ARG H 1 28 ASN H 3.950 . 3.950 4.113 4.010 4.179 0.229 17 0 "[ . 1 . 2]" 1
111 1 6 GLU H 1 25 CYS H 5.380 . 5.380 4.391 4.137 4.970 . 0 0 "[ . 1 . 2]" 1
112 1 22 TRP HA 1 23 PRO HB3 4.600 . 4.600 4.087 4.054 4.123 . 0 0 "[ . 1 . 2]" 1
113 1 22 TRP HA 1 23 PRO HB2 4.600 . 4.600 4.392 4.374 4.406 . 0 0 "[ . 1 . 2]" 1
114 1 26 THR HB 1 27 ARG HA 4.200 . 4.200 4.246 4.134 4.298 0.098 11 0 "[ . 1 . 2]" 1
115 1 8 CYS HA 1 9 VAL HA 5.500 . 5.500 4.718 4.624 4.782 . 0 0 "[ . 1 . 2]" 1
116 1 3 GLY QA 1 26 THR HA 4.580 . 4.580 3.357 1.910 4.598 0.018 12 0 "[ . 1 . 2]" 1
117 1 18 CYS HA 1 19 THR HB 5.470 . 5.470 4.531 4.261 4.788 . 0 0 "[ . 1 . 2]" 1
118 1 31 PRO HA 1 32 VAL HA 4.230 . 4.230 4.219 4.036 4.278 0.048 2 0 "[ . 1 . 2]" 1
119 1 23 PRO HA 1 24 VAL HA 5.130 . 5.130 4.478 4.433 4.513 . 0 0 "[ . 1 . 2]" 1
120 1 22 TRP HA 1 23 PRO HA 2.590 . 2.590 1.857 1.835 1.887 . 0 0 "[ . 1 . 2]" 1
121 1 9 VAL HA 1 23 PRO HA 4.570 . 4.570 3.071 2.880 3.485 . 0 0 "[ . 1 . 2]" 1
122 1 3 GLY QA 1 4 CYS HB2 5.390 . 5.390 4.258 3.825 4.542 . 0 0 "[ . 1 . 2]" 1
123 1 3 GLY QA 1 4 CYS HB3 6.380 . 6.380 5.208 5.060 5.274 . 0 0 "[ . 1 . 2]" 1
124 1 14 ASN QB 1 15 THR HA 6.380 . 6.380 3.999 3.805 4.266 . 0 0 "[ . 1 . 2]" 1
125 1 22 TRP QB 1 24 VAL HA 6.200 . 6.200 6.291 6.273 6.319 0.119 3 0 "[ . 1 . 2]" 1
126 1 21 SER HA 1 22 TRP QB 5.670 . 5.670 4.121 4.025 4.216 . 0 0 "[ . 1 . 2]" 1
127 1 31 PRO HA 1 32 VAL HB 5.500 . 5.500 4.807 4.237 5.570 0.070 13 0 "[ . 1 . 2]" 1
128 1 26 THR HB 1 27 ARG H 4.230 . 4.230 1.896 1.634 2.159 . 0 0 "[ . 1 . 2]" 1
129 1 16 PRO HB3 1 17 GLY H 4.170 . 4.170 4.194 4.095 4.234 0.064 9 0 "[ . 1 . 2]" 1
130 1 22 TRP H 1 23 PRO HA 4.200 . 4.200 4.316 4.303 4.329 0.129 9 0 "[ . 1 . 2]" 1
131 1 26 THR H 1 27 ARG H 5.500 . 5.500 4.331 3.920 4.464 . 0 0 "[ . 1 . 2]" 1
132 1 21 SER H 1 26 THR H 4.450 . 4.450 3.583 3.181 3.977 . 0 0 "[ . 1 . 2]" 1
133 1 19 THR H 1 26 THR H 3.420 . 3.420 2.892 2.668 3.092 . 0 0 "[ . 1 . 2]" 1
134 1 19 THR H 1 28 ASN H 5.500 . 5.500 3.920 3.189 4.499 . 0 0 "[ . 1 . 2]" 1
135 1 19 THR H 1 20 CYS H 5.500 . 5.500 4.468 4.375 4.534 . 0 0 "[ . 1 . 2]" 1
136 1 21 SER H 1 24 VAL H 4.510 . 4.510 4.001 3.788 4.415 . 0 0 "[ . 1 . 2]" 1
137 1 20 CYS H 1 21 SER H 4.290 . 4.290 4.273 4.121 4.376 0.086 14 0 "[ . 1 . 2]" 1
138 1 9 VAL H 1 10 GLY H 4.010 . 4.010 2.644 2.519 2.831 . 0 0 "[ . 1 . 2]" 1
139 1 20 CYS HA 1 25 CYS HA 4.260 . 4.260 2.428 2.302 2.568 . 0 0 "[ . 1 . 2]" 1
140 1 18 CYS HA 1 27 ARG HA 3.420 . 3.420 2.450 2.101 2.769 . 0 0 "[ . 1 . 2]" 1
141 1 18 CYS HB2 1 19 THR H 4.290 . 4.290 4.064 3.807 4.158 . 0 0 "[ . 1 . 2]" 1
142 1 32 VAL H 1 33 THR H 5.070 . 5.070 4.192 4.016 4.335 . 0 0 "[ . 1 . 2]" 1
143 1 30 LEU H 1 30 LEU HG 3.390 . 3.390 3.092 2.270 3.409 0.019 18 0 "[ . 1 . 2]" 1
144 1 27 ARG HA 1 27 ARG HE 5.500 . 5.500 4.794 3.702 5.690 0.190 15 0 "[ . 1 . 2]" 1
145 1 27 ARG HB2 1 27 ARG HE 5.500 . 5.500 3.356 1.853 4.631 . 0 0 "[ . 1 . 2]" 1
146 1 27 ARG HB3 1 27 ARG HE 5.500 . 5.500 3.502 1.961 4.504 . 0 0 "[ . 1 . 2]" 1
147 1 28 ASN HA 1 28 ASN HD22 5.500 . 5.500 5.071 4.472 5.368 . 0 0 "[ . 1 . 2]" 1
148 1 14 ASN HA 1 14 ASN HD22 5.500 . 5.500 4.145 3.423 4.620 . 0 0 "[ . 1 . 2]" 1
149 1 30 LEU HA 1 30 LEU HG 3.670 . 3.670 2.836 2.621 3.728 0.058 9 0 "[ . 1 . 2]" 1
150 1 22 TRP HA 1 22 TRP HE1 5.500 . 5.500 5.047 4.962 5.140 . 0 0 "[ . 1 . 2]" 1
151 1 22 TRP HA 1 22 TRP HD1 4.420 . 4.420 3.248 3.165 3.347 . 0 0 "[ . 1 . 2]" 1
152 1 22 TRP HA 1 22 TRP HE3 5.500 . 5.500 4.376 4.327 4.413 . 0 0 "[ . 1 . 2]" 1
153 1 28 ASN HD22 1 30 LEU HG 5.500 . 5.500 5.007 2.595 5.639 0.139 14 0 "[ . 1 . 2]" 1
154 1 8 CYS HB3 1 22 TRP HD1 5.500 . 5.500 5.280 4.978 5.519 0.019 6 0 "[ . 1 . 2]" 1
155 1 22 TRP HD1 1 23 PRO HA 4.600 . 4.600 3.049 2.960 3.151 . 0 0 "[ . 1 . 2]" 1
156 1 22 TRP HZ3 1 23 PRO HA 5.500 . 5.500 5.509 5.449 5.537 0.037 12 0 "[ . 1 . 2]" 1
157 1 22 TRP HE3 1 23 PRO HA 5.500 . 5.500 4.037 3.996 4.060 . 0 0 "[ . 1 . 2]" 1
158 1 22 TRP HE3 1 23 PRO QD 5.270 . 5.270 3.235 3.091 3.342 . 0 0 "[ . 1 . 2]" 1
159 1 22 TRP HD1 1 23 PRO QD 6.390 . 6.390 5.965 5.927 6.005 . 0 0 "[ . 1 . 2]" 1
160 1 9 VAL HA 1 22 TRP HE1 3.640 . 3.640 2.126 1.782 2.357 . 0 0 "[ . 1 . 2]" 1
161 1 22 TRP HE1 1 23 PRO HA 5.500 . 5.500 3.864 3.788 3.960 . 0 0 "[ . 1 . 2]" 1
162 1 4 CYS HB2 1 26 THR H 5.500 . 5.500 3.975 3.545 4.457 . 0 0 "[ . 1 . 2]" 1
163 1 18 CYS HB2 1 26 THR H 5.500 . 5.500 4.997 4.746 5.298 . 0 0 "[ . 1 . 2]" 1
164 1 19 THR HB 1 26 THR H 5.500 . 5.500 3.560 2.886 5.054 . 0 0 "[ . 1 . 2]" 1
165 1 19 THR H 1 26 THR HB 5.500 . 5.500 4.641 4.286 4.908 . 0 0 "[ . 1 . 2]" 1
166 1 19 THR HB 1 27 ARG H 5.040 . 5.040 5.061 4.632 5.200 0.160 11 0 "[ . 1 . 2]" 1
167 1 4 CYS HB2 1 27 ARG H 5.500 . 5.500 5.105 4.441 5.562 0.062 11 0 "[ . 1 . 2]" 1
168 1 6 GLU HG3 1 7 THR H 5.040 . 5.040 4.561 3.803 5.106 0.066 18 0 "[ . 1 . 2]" 1
169 1 6 GLU HG2 1 7 THR H 5.040 . 5.040 4.759 3.850 5.049 0.009 8 0 "[ . 1 . 2]" 1
170 1 27 ARG QD 1 28 ASN H 6.380 . 6.380 4.691 3.636 5.884 . 0 0 "[ . 1 . 2]" 1
171 1 9 VAL HA 1 22 TRP HD1 5.100 . 5.100 3.082 2.699 3.464 . 0 0 "[ . 1 . 2]" 1
172 1 19 THR HB 1 28 ASN HD22 5.500 . 5.500 5.396 4.950 5.560 0.060 14 0 "[ . 1 . 2]" 1
173 1 22 TRP HZ2 1 23 PRO QD 6.390 . 6.390 6.015 5.959 6.075 . 0 0 "[ . 1 . 2]" 1
174 1 30 LEU H 1 31 PRO HD3 5.500 . 5.500 4.717 4.553 5.027 . 0 0 "[ . 1 . 2]" 1
175 1 9 VAL HA 1 22 TRP HZ2 5.340 . 5.340 3.878 3.673 4.082 . 0 0 "[ . 1 . 2]" 1
176 1 11 GLY H 1 22 TRP QB 6.380 . 6.380 5.739 5.323 6.297 . 0 0 "[ . 1 . 2]" 1
177 1 6 GLU H 1 25 CYS HB3 5.500 . 5.500 4.727 4.144 5.505 0.005 12 0 "[ . 1 . 2]" 1
178 1 22 TRP HE3 1 23 PRO HG3 5.500 . 5.500 3.149 3.074 3.227 . 0 0 "[ . 1 . 2]" 1
179 1 22 TRP HE3 1 23 PRO HG2 5.500 . 5.500 4.778 4.701 4.880 . 0 0 "[ . 1 . 2]" 1
180 1 22 TRP HZ2 1 23 PRO HG3 5.500 . 5.500 4.296 4.232 4.356 . 0 0 "[ . 1 . 2]" 1
181 1 28 ASN HD21 1 30 LEU HG 5.500 . 5.500 5.059 3.939 5.568 0.068 2 0 "[ . 1 . 2]" 1
182 1 9 VAL HB 1 22 TRP HZ2 5.500 . 5.500 5.504 5.298 5.538 0.038 15 0 "[ . 1 . 2]" 1
183 1 22 TRP HE3 1 23 PRO HB2 5.500 . 5.500 5.534 5.509 5.552 0.052 15 0 "[ . 1 . 2]" 1
184 1 9 VAL HB 1 22 TRP HE1 5.500 . 5.500 4.539 4.281 4.769 . 0 0 "[ . 1 . 2]" 1
185 1 16 PRO HG3 1 17 GLY H 5.500 . 5.500 4.329 4.124 4.492 . 0 0 "[ . 1 . 2]" 1
186 1 27 ARG QG 1 28 ASN H 6.380 . 6.380 3.615 2.527 4.457 . 0 0 "[ . 1 . 2]" 1
187 1 22 TRP H 1 22 TRP HD1 5.500 . 5.500 4.463 4.321 4.552 . 0 0 "[ . 1 . 2]" 1
188 1 22 TRP H 1 22 TRP HE3 5.500 . 5.500 5.118 4.976 5.261 . 0 0 "[ . 1 . 2]" 1
189 1 11 GLY H 1 22 TRP HD1 5.500 . 5.500 3.655 3.249 4.302 . 0 0 "[ . 1 . 2]" 1
190 1 6 GLU QB 1 25 CYS HB3 5.820 . 5.820 4.126 2.750 5.295 . 0 0 "[ . 1 . 2]" 1
191 1 4 CYS HB2 1 6 GLU QB 6.380 . 6.380 4.449 2.921 5.788 . 0 0 "[ . 1 . 2]" 1
192 1 4 CYS HB3 1 6 GLU QB 6.380 . 6.380 3.497 2.242 4.747 . 0 0 "[ . 1 . 2]" 1
193 1 30 LEU HG 1 31 PRO HD3 4.290 . 4.290 4.323 4.222 4.381 0.091 4 0 "[ . 1 . 2]" 1
194 1 30 LEU QB 1 31 PRO HD3 6.380 . 6.380 3.061 2.518 3.416 . 0 0 "[ . 1 . 2]" 1
195 1 30 LEU QB 1 31 PRO HD2 6.380 . 6.380 2.157 1.914 2.498 . 0 0 "[ . 1 . 2]" 1
196 1 30 LEU HG 1 31 PRO HD2 4.290 . 4.290 4.211 3.121 4.348 0.058 2 0 "[ . 1 . 2]" 1
197 1 3 GLY QA 1 27 ARG HB2 6.380 . 6.380 3.584 2.230 4.733 . 0 0 "[ . 1 . 2]" 1
198 1 30 LEU HA 1 31 PRO HD2 3.610 . 3.610 2.779 2.408 3.252 . 0 0 "[ . 1 . 2]" 1
199 1 30 LEU HA 1 31 PRO HD3 3.610 . 3.610 2.013 1.860 2.374 . 0 0 "[ . 1 . 2]" 1
200 1 15 THR HA 1 16 PRO HD3 3.300 . 3.300 2.255 1.882 2.427 . 0 0 "[ . 1 . 2]" 1
201 1 9 VAL HA 1 22 TRP QB 6.380 . 6.380 4.900 4.720 5.109 . 0 0 "[ . 1 . 2]" 1
202 1 9 VAL HA 1 23 PRO QD 6.390 . 6.390 5.658 5.453 6.081 . 0 0 "[ . 1 . 2]" 1
203 1 3 GLY QA 1 27 ARG QD 7.260 . 7.260 3.010 1.936 3.978 . 0 0 "[ . 1 . 2]" 1
204 1 2 GLY QA 1 27 ARG QD 7.260 . 7.260 5.526 3.373 6.672 . 0 0 "[ . 1 . 2]" 1
205 1 13 CYS HB3 1 15 THR HB 5.500 . 5.500 3.801 3.125 4.046 . 0 0 "[ . 1 . 2]" 1
206 1 4 CYS HB3 1 15 THR HB 5.500 . 5.500 4.557 4.128 5.060 . 0 0 "[ . 1 . 2]" 1
207 1 4 CYS HB3 1 18 CYS HB2 5.500 . 5.500 4.007 3.724 4.422 . 0 0 "[ . 1 . 2]" 1
208 1 4 CYS HB3 1 6 GLU HG2 5.500 . 5.500 2.617 1.949 4.274 . 0 0 "[ . 1 . 2]" 1
209 1 4 CYS HB3 1 6 GLU HG3 5.500 . 5.500 3.351 2.583 4.557 . 0 0 "[ . 1 . 2]" 1
210 1 4 CYS HB2 1 6 GLU HG2 5.500 . 5.500 3.996 2.936 5.513 0.013 16 0 "[ . 1 . 2]" 1
211 1 4 CYS HB2 1 6 GLU HG3 5.500 . 5.500 4.454 3.339 5.523 0.023 10 0 "[ . 1 . 2]" 1
212 1 6 GLU HG2 1 25 CYS HB3 5.500 . 5.500 4.458 3.153 5.595 0.095 16 0 "[ . 1 . 2]" 1
213 1 6 GLU HG3 1 25 CYS HB3 5.500 . 5.500 3.985 3.096 5.456 . 0 0 "[ . 1 . 2]" 1
214 1 15 THR HB 1 18 CYS HB3 5.500 . 5.500 4.021 3.645 4.508 . 0 0 "[ . 1 . 2]" 1
215 1 20 CYS HA 1 25 CYS HB2 5.500 . 5.500 4.966 4.478 5.231 . 0 0 "[ . 1 . 2]" 1
216 1 14 ASN QB 1 15 THR HB 6.380 . 6.380 4.758 4.356 5.409 . 0 0 "[ . 1 . 2]" 1
217 1 23 PRO QD 1 24 VAL HA 6.390 . 6.390 4.531 4.440 4.589 . 0 0 "[ . 1 . 2]" 1
218 1 7 THR HA 1 25 CYS HB3 5.500 . 5.500 5.127 4.960 5.450 . 0 0 "[ . 1 . 2]" 1
219 1 4 CYS HB3 1 26 THR HA 5.500 . 5.500 4.775 4.374 5.010 . 0 0 "[ . 1 . 2]" 1
220 1 4 CYS HB2 1 26 THR HA 5.500 . 5.500 3.140 2.678 3.914 . 0 0 "[ . 1 . 2]" 1
221 1 15 THR HB 1 18 CYS HB2 5.040 . 5.040 2.673 2.083 3.550 . 0 0 "[ . 1 . 2]" 1
222 1 3 GLY QA 1 27 ARG HB3 6.380 . 6.380 3.747 2.026 5.313 . 0 0 "[ . 1 . 2]" 1
223 1 3 GLY QA 1 27 ARG QG 7.260 . 7.260 3.048 1.866 5.057 . 0 0 "[ . 1 . 2]" 1
224 1 28 ASN QB 1 30 LEU HG 6.380 . 6.380 5.203 3.260 6.387 0.007 12 0 "[ . 1 . 2]" 1
225 1 6 GLU QB 1 25 CYS HB2 6.040 . 6.040 3.120 1.885 4.226 . 0 0 "[ . 1 . 2]" 1
226 1 16 PRO HG2 1 17 GLY H 5.500 . 5.500 3.259 2.825 4.375 . 0 0 "[ . 1 . 2]" 1
227 1 16 PRO HD3 1 17 GLY H 5.410 . 5.410 3.762 3.656 3.894 . 0 0 "[ . 1 . 2]" 1
228 1 30 LEU H 1 31 PRO HD2 5.500 . 5.500 5.017 4.822 5.451 . 0 0 "[ . 1 . 2]" 1
229 1 4 CYS HB3 1 25 CYS HB3 3.860 . 3.860 3.665 3.119 3.891 0.031 6 0 "[ . 1 . 2]" 1
230 1 4 CYS HB2 1 25 CYS HB2 3.240 . 3.240 2.857 2.239 3.262 0.022 9 0 "[ . 1 . 2]" 1
231 1 4 CYS HB3 1 25 CYS HB2 4.140 . 4.140 3.145 2.360 3.826 . 0 0 "[ . 1 . 2]" 1
232 1 4 CYS HB2 1 25 CYS HA 5.500 . 5.500 4.554 4.230 4.953 . 0 0 "[ . 1 . 2]" 1
233 1 4 CYS HB2 1 18 CYS HB2 4.200 . 4.200 4.163 3.576 4.273 0.073 1 0 "[ . 1 . 2]" 1
234 1 15 THR HA 1 16 PRO HD2 3.300 . 3.300 2.339 2.168 2.768 . 0 0 "[ . 1 . 2]" 1
235 1 22 TRP HH2 1 23 PRO HG3 5.500 . 5.500 3.741 3.662 3.791 . 0 0 "[ . 1 . 2]" 1
236 1 22 TRP HZ3 1 23 PRO HG3 5.500 . 5.500 3.130 3.072 3.186 . 0 0 "[ . 1 . 2]" 1
237 1 22 TRP HH2 1 23 PRO HG2 5.500 . 5.500 5.036 4.962 5.116 . 0 0 "[ . 1 . 2]" 1
238 1 22 TRP HZ3 1 23 PRO HG2 5.500 . 5.500 4.643 4.540 4.773 . 0 0 "[ . 1 . 2]" 1
239 1 22 TRP HE3 1 23 PRO HB3 5.500 . 5.500 4.477 4.337 4.540 . 0 0 "[ . 1 . 2]" 1
240 1 22 TRP HZ2 1 23 PRO HG2 5.500 . 5.500 5.528 5.507 5.548 0.048 16 0 "[ . 1 . 2]" 1
241 1 19 THR HB 1 28 ASN HD21 5.500 . 5.500 4.234 3.547 5.587 0.087 9 0 "[ . 1 . 2]" 1
242 1 11 GLY H 1 22 TRP HE1 5.500 . 5.500 4.033 3.500 4.846 . 0 0 "[ . 1 . 2]" 1
243 1 9 VAL H 1 22 TRP HE1 5.500 . 5.500 4.758 4.532 4.902 . 0 0 "[ . 1 . 2]" 1
244 1 18 CYS HA 1 26 THR HB 5.500 . 5.500 5.555 5.500 5.613 0.113 12 0 "[ . 1 . 2]" 1
245 1 18 CYS HA 1 27 ARG QD 6.380 . 6.380 5.637 4.970 6.416 0.036 5 0 "[ . 1 . 2]" 1
246 1 18 CYS HA 1 27 ARG HB2 5.500 . 5.500 4.684 3.513 5.547 0.047 17 0 "[ . 1 . 2]" 1
247 1 18 CYS HA 1 27 ARG HB3 5.500 . 5.500 4.626 3.230 5.412 . 0 0 "[ . 1 . 2]" 1
248 1 18 CYS HA 1 27 ARG QG 6.380 . 6.380 4.120 2.864 5.527 . 0 0 "[ . 1 . 2]" 1
249 1 18 CYS HB3 1 26 THR H 5.500 . 5.500 3.509 3.269 3.795 . 0 0 "[ . 1 . 2]" 1
250 1 19 THR H 1 25 CYS HB2 5.500 . 5.500 5.484 5.281 5.575 0.075 10 0 "[ . 1 . 2]" 1
251 1 18 CYS HA 1 25 CYS HB2 5.500 . 5.500 5.461 5.304 5.591 0.091 16 0 "[ . 1 . 2]" 1
252 1 16 PRO HD2 1 17 GLY H 5.410 . 5.410 2.743 2.582 2.940 . 0 0 "[ . 1 . 2]" 1
253 1 7 THR HB 1 25 CYS H 4.690 . 4.690 4.738 4.558 4.792 0.102 20 0 "[ . 1 . 2]" 1
254 1 28 ASN HD22 1 30 LEU QD 7.600 . 7.600 3.857 1.848 5.441 . 0 0 "[ . 1 . 2]" 1
255 1 12 THR MG 1 14 ASN HD22 6.520 . 6.520 5.900 4.234 6.542 0.022 16 0 "[ . 1 . 2]" 1
256 1 32 VAL QG 1 33 THR H 7.570 . 7.570 2.959 2.045 3.660 . 0 0 "[ . 1 . 2]" 1
257 1 9 VAL MG1 1 22 TRP HZ2 6.080 . 6.080 2.677 2.331 2.863 . 0 0 "[ . 1 . 2]" 1
258 1 28 ASN HD21 1 30 LEU QD 7.600 . 7.600 3.822 1.941 4.765 . 0 0 "[ . 1 . 2]" 1
259 1 15 THR MG 1 18 CYS H 6.520 . 6.520 3.014 2.768 3.639 . 0 0 "[ . 1 . 2]" 1
260 1 12 THR MG 1 14 ASN HD21 6.520 . 6.520 5.785 3.756 6.568 0.048 6 0 "[ . 1 . 2]" 1
261 1 7 THR MG 1 25 CYS H 6.520 . 6.520 3.594 3.282 3.982 . 0 0 "[ . 1 . 2]" 1
262 1 24 VAL QG 1 25 CYS H 7.010 . 7.010 3.363 3.255 3.464 . 0 0 "[ . 1 . 2]" 1
263 1 7 THR MG 1 8 CYS H 5.150 . 5.150 3.570 3.365 3.816 . 0 0 "[ . 1 . 2]" 1
264 1 8 CYS H 1 9 VAL MG1 6.520 . 6.520 5.335 5.135 5.484 . 0 0 "[ . 1 . 2]" 1
265 1 8 CYS H 1 9 VAL MG2 6.520 . 6.520 3.229 3.033 3.407 . 0 0 "[ . 1 . 2]" 1
266 1 8 CYS H 1 24 VAL QG 7.600 . 7.600 4.150 3.916 4.320 . 0 0 "[ . 1 . 2]" 1
267 1 9 VAL MG2 1 22 TRP HE1 6.520 . 6.520 4.144 3.717 4.431 . 0 0 "[ . 1 . 2]" 1
268 1 9 VAL MG1 1 22 TRP HE1 6.520 . 6.520 2.907 2.365 3.334 . 0 0 "[ . 1 . 2]" 1
269 1 24 VAL QG 1 26 THR H 7.600 . 7.600 4.630 4.327 5.035 . 0 0 "[ . 1 . 2]" 1
270 1 21 SER H 1 24 VAL QG 7.600 . 7.600 3.817 3.651 4.132 . 0 0 "[ . 1 . 2]" 1
271 1 21 SER H 1 26 THR MG 6.270 . 6.270 4.141 3.699 5.202 . 0 0 "[ . 1 . 2]" 1
272 1 19 THR MG 1 20 CYS H 5.650 . 5.650 2.269 2.023 3.091 . 0 0 "[ . 1 . 2]" 1
273 1 26 THR MG 1 27 ARG H 5.960 . 5.960 3.388 3.095 3.612 . 0 0 "[ . 1 . 2]" 1
274 1 9 VAL MG2 1 10 GLY H 6.520 . 6.520 3.701 3.480 3.898 . 0 0 "[ . 1 . 2]" 1
275 1 9 VAL MG1 1 10 GLY H 6.520 . 6.520 3.742 3.630 3.928 . 0 0 "[ . 1 . 2]" 1
276 1 12 THR MG 1 13 CYS H 5.060 . 5.060 2.387 1.885 3.740 . 0 0 "[ . 1 . 2]" 1
277 1 6 GLU H 1 26 THR MG 6.520 . 6.520 6.582 6.441 6.635 0.115 15 0 "[ . 1 . 2]" 1
278 1 6 GLU H 1 24 VAL QG 7.600 . 7.600 5.701 5.357 6.148 . 0 0 "[ . 1 . 2]" 1
279 1 5 GLY H 1 24 VAL QG 7.600 . 7.600 6.790 6.203 7.156 . 0 0 "[ . 1 . 2]" 1
280 1 7 THR HA 1 24 VAL QG 7.600 . 7.600 3.418 3.147 3.634 . 0 0 "[ . 1 . 2]" 1
281 1 6 GLU HA 1 24 VAL QG 7.600 . 7.600 5.819 5.380 6.160 . 0 0 "[ . 1 . 2]" 1
282 1 24 VAL QG 1 26 THR HA 7.600 . 7.600 4.699 4.334 5.076 . 0 0 "[ . 1 . 2]" 1
283 1 25 CYS HA 1 26 THR MG 6.520 . 6.520 3.903 3.705 4.297 . 0 0 "[ . 1 . 2]" 1
284 1 30 LEU QD 1 31 PRO HD3 7.040 . 7.040 2.695 2.281 4.139 . 0 0 "[ . 1 . 2]" 1
285 1 21 SER HB2 1 24 VAL QG 7.600 . 7.600 3.684 2.457 4.500 . 0 0 "[ . 1 . 2]" 1
286 1 21 SER HB3 1 24 VAL QG 7.600 . 7.600 3.336 2.582 4.885 . 0 0 "[ . 1 . 2]" 1
287 1 24 VAL QG 1 26 THR HB 7.600 . 7.600 5.361 4.765 5.963 . 0 0 "[ . 1 . 2]" 1
288 1 32 VAL QG 1 33 THR HA 7.600 . 7.600 3.743 3.220 4.357 . 0 0 "[ . 1 . 2]" 1
289 1 31 PRO HA 1 32 VAL QG 7.600 . 7.600 3.425 3.152 3.758 . 0 0 "[ . 1 . 2]" 1
290 1 4 CYS HA 1 15 THR MG 6.520 . 6.520 5.652 4.947 6.413 . 0 0 "[ . 1 . 2]" 1
291 1 15 THR MG 1 18 CYS HB2 6.520 . 6.520 3.768 3.209 4.436 . 0 0 "[ . 1 . 2]" 1
292 1 23 PRO HA 1 24 VAL QG 7.600 . 7.600 4.219 4.114 4.282 . 0 0 "[ . 1 . 2]" 1
293 1 23 PRO QD 1 24 VAL QG 8.120 . 8.120 2.456 2.235 2.561 . 0 0 "[ . 1 . 2]" 1
294 1 9 VAL MG2 1 23 PRO QD 7.410 . 7.410 4.521 4.381 4.765 . 0 0 "[ . 1 . 2]" 1
295 1 4 CYS HB3 1 15 THR MG 6.520 . 6.520 4.902 4.447 5.222 . 0 0 "[ . 1 . 2]" 1
296 1 30 LEU QD 1 31 PRO HD2 7.040 . 7.040 2.441 2.163 3.557 . 0 0 "[ . 1 . 2]" 1
297 1 9 VAL MG1 1 23 PRO QD 7.410 . 7.410 5.414 5.134 5.757 . 0 0 "[ . 1 . 2]" 1
298 1 1 GLY QA 1 33 THR MG 7.400 . 7.400 4.087 3.243 5.179 . 0 0 "[ . 1 . 2]" 1
299 1 19 THR MG 1 28 ASN QB 7.400 . 7.400 3.429 2.223 4.712 . 0 0 "[ . 1 . 2]" 1
300 1 28 ASN QB 1 30 LEU QD 8.480 . 8.480 4.416 1.773 5.345 . 0 0 "[ . 1 . 2]" 1
301 1 23 PRO HB2 1 24 VAL QG 7.600 . 7.600 3.274 3.088 3.394 . 0 0 "[ . 1 . 2]" 1
302 1 23 PRO HB3 1 24 VAL QG 7.600 . 7.600 4.538 4.394 4.643 . 0 0 "[ . 1 . 2]" 1
303 1 15 THR MG 1 17 GLY H 6.520 . 6.520 2.126 1.867 2.485 . 0 0 "[ . 1 . 2]" 1
304 1 22 TRP H 1 24 VAL QG 7.600 . 7.600 4.926 4.803 5.103 . 0 0 "[ . 1 . 2]" 1
305 1 22 TRP HZ2 1 24 VAL QG 7.600 . 7.600 7.421 7.280 7.561 . 0 0 "[ . 1 . 2]" 1
306 1 22 TRP HE3 1 24 VAL QG 7.600 . 7.600 5.803 5.681 5.923 . 0 0 "[ . 1 . 2]" 1
307 1 22 TRP HD1 1 24 VAL QG 7.600 . 7.600 6.286 6.158 6.416 . 0 0 "[ . 1 . 2]" 1
308 1 22 TRP HH2 1 24 VAL QG 7.600 . 7.600 7.482 7.360 7.608 0.008 10 0 "[ . 1 . 2]" 1
309 1 22 TRP HZ3 1 24 VAL QG 7.600 . 7.600 6.760 6.644 6.888 . 0 0 "[ . 1 . 2]" 1
310 1 9 VAL MG1 1 22 TRP HE3 6.520 . 6.520 5.908 5.586 6.129 . 0 0 "[ . 1 . 2]" 1
311 1 9 VAL MG1 1 22 TRP HD1 6.520 . 6.520 4.697 4.227 5.083 . 0 0 "[ . 1 . 2]" 1
312 1 9 VAL MG1 1 22 TRP HH2 6.520 . 6.520 4.253 4.081 4.388 . 0 0 "[ . 1 . 2]" 1
313 1 9 VAL MG1 1 22 TRP HZ3 6.520 . 6.520 5.620 5.402 5.815 . 0 0 "[ . 1 . 2]" 1
314 1 9 VAL MG2 1 22 TRP HZ2 6.080 . 6.080 4.586 4.238 4.804 . 0 0 "[ . 1 . 2]" 1
315 1 9 VAL MG2 1 22 TRP HE3 6.520 . 6.520 6.209 5.902 6.336 . 0 0 "[ . 1 . 2]" 1
316 1 9 VAL MG2 1 22 TRP HD1 6.520 . 6.520 4.841 4.370 5.137 . 0 0 "[ . 1 . 2]" 1
317 1 9 VAL MG2 1 22 TRP HH2 6.520 . 6.520 5.709 5.403 5.876 . 0 0 "[ . 1 . 2]" 1
318 1 9 VAL MG2 1 22 TRP HZ3 6.520 . 6.520 6.427 6.207 6.548 0.028 5 0 "[ . 1 . 2]" 1
319 1 18 CYS HA 1 19 THR MG 6.520 . 6.520 5.169 3.973 5.321 . 0 0 "[ . 1 . 2]" 1
320 1 6 GLU QG 1 7 THR H 4.400 . 4.400 4.086 3.533 4.479 0.079 20 0 "[ . 1 . 2]" 1
321 1 8 CYS H 1 9 VAL QG 5.690 . 5.690 3.203 3.012 3.375 . 0 0 "[ . 1 . 2]" 1
322 1 8 CYS H 1 23 PRO QB 5.340 . 5.340 3.975 3.691 4.142 . 0 0 "[ . 1 . 2]" 1
323 1 9 VAL HA 1 23 PRO QB 5.340 . 5.340 2.664 2.355 3.204 . 0 0 "[ . 1 . 2]" 1
324 1 9 VAL QG 1 22 TRP HE1 5.720 . 5.720 2.851 2.339 3.242 . 0 0 "[ . 1 . 2]" 1
325 1 9 VAL QG 1 22 TRP HZ2 4.960 . 4.960 2.659 2.322 2.842 . 0 0 "[ . 1 . 2]" 1
326 1 9 VAL QG 1 23 PRO HA 6.420 . 6.420 3.339 2.988 3.565 . 0 0 "[ . 1 . 2]" 1
327 1 9 VAL QG 1 23 PRO QB 6.100 . 6.100 1.888 1.779 2.094 . 0 0 "[ . 1 . 2]" 1
328 1 9 VAL QG 1 24 VAL HA 6.420 . 6.420 4.275 4.060 4.567 . 0 0 "[ . 1 . 2]" 1
329 1 11 GLY QA 1 22 TRP HD1 4.610 . 4.610 3.583 2.871 4.302 . 0 0 "[ . 1 . 2]" 1
330 1 11 GLY QA 1 22 TRP HE1 5.340 . 5.340 4.409 3.485 5.098 . 0 0 "[ . 1 . 2]" 1
331 1 13 CYS HB3 1 14 ASN QD 5.340 . 5.340 4.872 4.125 5.433 0.093 6 0 "[ . 1 . 2]" 1
332 1 15 THR HA 1 16 PRO QB 4.670 . 4.670 4.627 4.461 4.724 0.054 14 0 "[ . 1 . 2]" 1
333 1 15 THR HA 1 16 PRO QG 4.870 . 4.870 3.919 3.714 3.983 . 0 0 "[ . 1 . 2]" 1
334 1 15 THR MG 1 16 PRO QD 4.580 . 4.580 2.498 2.290 2.742 . 0 0 "[ . 1 . 2]" 1
335 1 16 PRO QB 1 17 GLY H 3.640 . 3.640 3.416 3.088 3.533 . 0 0 "[ . 1 . 2]" 1
336 1 16 PRO QD 1 17 GLY H 4.600 . 4.600 2.680 2.533 2.858 . 0 0 "[ . 1 . 2]" 1
337 1 17 GLY QA 1 18 CYS HA 4.940 . 4.940 3.989 3.915 4.041 . 0 0 "[ . 1 . 2]" 1
338 1 17 GLY QA 1 28 ASN QD 4.530 . 4.530 3.258 1.855 4.553 0.023 14 0 "[ . 1 . 2]" 1
339 1 19 THR HB 1 20 CYS QB 5.110 . 5.110 5.198 5.151 5.328 0.218 11 0 "[ . 1 . 2]" 1
340 1 19 THR MG 1 28 ASN QD 6.290 . 6.290 3.680 2.770 4.981 . 0 0 "[ . 1 . 2]" 1
341 1 20 CYS QB 1 21 SER H 3.830 . 3.830 3.787 3.662 3.883 0.053 2 0 "[ . 1 . 2]" 1
342 1 21 SER QB 1 22 TRP H 4.130 . 4.130 3.945 3.813 4.032 . 0 0 "[ . 1 . 2]" 1
343 1 21 SER QB 1 26 THR MG 4.600 . 4.600 2.681 2.172 3.836 . 0 0 "[ . 1 . 2]" 1
344 1 22 TRP HD1 1 23 PRO QB 5.340 . 5.340 4.245 4.088 4.342 . 0 0 "[ . 1 . 2]" 1
345 1 22 TRP HD1 1 23 PRO QG 5.350 . 5.350 5.378 5.361 5.395 0.045 9 0 "[ . 1 . 2]" 1
346 1 22 TRP HE1 1 23 PRO QB 5.340 . 5.340 3.670 3.496 3.789 . 0 0 "[ . 1 . 2]" 1
347 1 22 TRP HZ3 1 23 PRO QB 5.340 . 5.340 4.674 4.572 4.734 . 0 0 "[ . 1 . 2]" 1
348 1 22 TRP HZ2 1 23 PRO QB 5.340 . 5.340 3.764 3.618 3.875 . 0 0 "[ . 1 . 2]" 1
349 1 22 TRP HH2 1 23 PRO QB 5.340 . 5.340 4.456 4.342 4.534 . 0 0 "[ . 1 . 2]" 1
350 1 23 PRO QB 1 24 VAL H 4.090 . 4.090 3.753 3.641 3.887 . 0 0 "[ . 1 . 2]" 1
351 1 23 PRO QB 1 24 VAL HA 4.910 . 4.910 4.023 3.968 4.062 . 0 0 "[ . 1 . 2]" 1
352 1 23 PRO QG 1 24 VAL H 4.360 . 4.360 4.313 4.146 4.418 0.058 12 0 "[ . 1 . 2]" 1
353 1 26 THR HA 1 27 ARG QB 5.340 . 5.340 4.259 3.914 4.550 . 0 0 "[ . 1 . 2]" 1
354 1 27 ARG H 1 27 ARG QB 2.930 . 2.930 2.566 2.194 3.049 0.119 16 0 "[ . 1 . 2]" 1
355 1 27 ARG QB 1 28 ASN H 3.500 . 3.500 2.915 2.256 3.626 0.126 13 0 "[ . 1 . 2]" 1
356 1 30 LEU H 1 31 PRO QD 4.750 . 4.750 4.317 4.214 4.481 . 0 0 "[ . 1 . 2]" 1
357 1 30 LEU HA 1 31 PRO QD 3.000 . 3.000 1.966 1.820 2.292 . 0 0 "[ . 1 . 2]" 1
358 1 30 LEU QB 1 31 PRO QD 5.500 . 5.500 2.108 1.888 2.440 . 0 0 "[ . 1 . 2]" 1
359 1 30 LEU HG 1 31 PRO QD 3.720 . 3.720 3.787 3.043 3.879 0.159 2 0 "[ . 1 . 2]" 1
360 1 30 LEU QD 1 31 PRO QD 6.170 . 6.170 2.261 1.990 3.329 . 0 0 "[ . 1 . 2]" 1
361 1 31 PRO QB 1 33 THR H 5.340 . 5.340 4.710 4.119 5.362 0.022 9 0 "[ . 1 . 2]" 1
362 1 31 PRO QD 1 32 VAL H 4.960 . 4.960 4.944 4.773 4.990 0.030 8 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 2
_Distance_constraint_stats_list.Viol_total 1.834
_Distance_constraint_stats_list.Viol_max 0.049
_Distance_constraint_stats_list.Viol_rms 0.0046
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0458
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 CYS 0.043 0.043 6 0 "[ . 1 . 2]"
1 11 GLY 0.043 0.043 6 0 "[ . 1 . 2]"
1 19 THR 0.049 0.049 11 0 "[ . 1 . 2]"
1 23 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 THR 0.049 0.049 11 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 19 THR H 1 26 THR O 2.200 . 2.200 1.880 1.638 2.249 0.049 11 0 "[ . 1 . 2]" 2
2 1 19 THR N 1 26 THR O 3.200 . 3.200 2.744 2.570 3.046 . 0 0 "[ . 1 . 2]" 2
3 1 19 THR O 1 26 THR H 2.200 . 2.200 1.786 1.706 1.887 . 0 0 "[ . 1 . 2]" 2
4 1 19 THR O 1 26 THR N 3.200 . 3.200 2.742 2.675 2.826 . 0 0 "[ . 1 . 2]" 2
5 1 8 CYS O 1 11 GLY H 2.200 . 2.200 1.940 1.804 2.243 0.043 6 0 "[ . 1 . 2]" 2
6 1 8 CYS O 1 11 GLY N 3.200 . 3.200 2.786 2.718 2.851 . 0 0 "[ . 1 . 2]" 2
7 1 6 GLU O 1 25 CYS H 2.200 . 2.200 1.906 1.760 2.116 . 0 0 "[ . 1 . 2]" 2
8 1 6 GLU O 1 25 CYS N 3.200 . 3.200 2.867 2.740 3.043 . 0 0 "[ . 1 . 2]" 2
9 1 8 CYS H 1 23 PRO O 2.200 . 2.200 1.848 1.753 1.938 . 0 0 "[ . 1 . 2]" 2
10 1 8 CYS N 1 23 PRO O 3.200 . 3.200 2.779 2.711 2.850 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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