NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
609049 |
5ji4   |
30069 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ji4
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 9
_Distance_constraint_stats_list.Viol_count 179
_Distance_constraint_stats_list.Viol_total 141.778
_Distance_constraint_stats_list.Viol_max 0.077
_Distance_constraint_stats_list.Viol_rms 0.0153
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0394
_Distance_constraint_stats_list.Viol_average_violations_only 0.0396
_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 3 CYS 2.713 0.077 10 0 "[ . 1 . 2]"
1 5 CYS 2.234 0.077 18 0 "[ . 1 . 2]"
1 20 CYS 2.234 0.077 18 0 "[ . 1 . 2]"
1 24 CYS 2.142 0.077 16 0 "[ . 1 . 2]"
1 32 CYS 2.142 0.077 16 0 "[ . 1 . 2]"
1 36 CYS 2.713 0.077 10 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 36 CYS SG . . 2.000 2.033 2.030 2.037 0.037 11 0 "[ . 1 . 2]" 1
2 1 3 CYS SG 1 36 CYS CB . . 3.000 3.053 3.033 3.077 0.077 10 0 "[ . 1 . 2]" 1
3 1 3 CYS CB 1 36 CYS SG . . 3.000 3.049 3.029 3.072 0.072 18 0 "[ . 1 . 2]" 1
4 1 24 CYS SG 1 32 CYS SG . . 2.000 2.031 2.023 2.036 0.036 8 0 "[ . 1 . 2]" 1
5 1 24 CYS SG 1 32 CYS CB . . 3.000 3.034 3.010 3.062 0.062 16 0 "[ . 1 . 2]" 1
6 1 24 CYS CB 1 32 CYS SG . . 3.000 3.042 3.014 3.077 0.077 16 0 "[ . 1 . 2]" 1
7 1 5 CYS SG 1 20 CYS SG . . 2.000 2.031 2.025 2.035 0.035 18 0 "[ . 1 . 2]" 1
8 1 5 CYS SG 1 20 CYS CB . . 3.000 3.042 2.992 3.077 0.077 18 0 "[ . 1 . 2]" 1
9 1 5 CYS CB 1 20 CYS SG . . 3.000 3.038 3.023 3.058 0.058 3 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 297
_Distance_constraint_stats_list.Viol_count 187
_Distance_constraint_stats_list.Viol_total 41.744
_Distance_constraint_stats_list.Viol_max 0.054
_Distance_constraint_stats_list.Viol_rms 0.0028
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0112
_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 1 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 PRO 0.097 0.025 11 0 "[ . 1 . 2]"
1 3 CYS 0.096 0.025 11 0 "[ . 1 . 2]"
1 4 GLU 0.108 0.015 18 0 "[ . 1 . 2]"
1 5 CYS 0.124 0.021 10 0 "[ . 1 . 2]"
1 6 ASP 0.224 0.045 19 0 "[ . 1 . 2]"
1 7 VAL 0.649 0.036 9 0 "[ . 1 . 2]"
1 8 ASN 0.019 0.019 2 0 "[ . 1 . 2]"
1 9 GLY 0.033 0.019 2 0 "[ . 1 . 2]"
1 10 GLU 0.014 0.014 2 0 "[ . 1 . 2]"
1 11 THR 0.013 0.013 5 0 "[ . 1 . 2]"
1 12 TYR 0.194 0.024 9 0 "[ . 1 . 2]"
1 13 THR 0.088 0.013 11 0 "[ . 1 . 2]"
1 14 VAL 0.105 0.009 19 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.027 0.006 8 0 "[ . 1 . 2]"
1 17 SER 0.008 0.005 12 0 "[ . 1 . 2]"
1 18 GLU 0.002 0.002 5 0 "[ . 1 . 2]"
1 19 GLU 0.019 0.006 8 0 "[ . 1 . 2]"
1 20 CYS 0.028 0.008 19 0 "[ . 1 . 2]"
1 21 GLU 0.108 0.027 5 0 "[ . 1 . 2]"
1 22 ARG 0.479 0.054 13 0 "[ . 1 . 2]"
1 23 LEU 0.016 0.013 19 0 "[ . 1 . 2]"
1 24 CYS 0.045 0.010 11 0 "[ . 1 . 2]"
1 25 ARG 0.087 0.017 19 0 "[ . 1 . 2]"
1 26 LYS 0.108 0.048 1 0 "[ . 1 . 2]"
1 27 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 VAL 0.052 0.011 5 0 "[ . 1 . 2]"
1 30 THR 0.057 0.029 8 0 "[ . 1 . 2]"
1 31 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 CYS 0.405 0.036 9 0 "[ . 1 . 2]"
1 33 ARG 0.082 0.014 9 0 "[ . 1 . 2]"
1 34 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 HIS 0.086 0.015 18 0 "[ . 1 . 2]"
1 36 CYS 0.000 0.000 1 0 "[ . 1 . 2]"
1 37 GLY 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 7 VAL HB 1 12 TYR HD2 4.850 . 4.850 3.579 2.943 4.863 0.013 17 0 "[ . 1 . 2]" 2
2 1 7 VAL HB 1 12 TYR HE2 4.370 . 4.370 3.115 1.805 4.394 0.024 9 0 "[ . 1 . 2]" 2
3 1 14 VAL HA 1 14 VAL MG1 3.640 . 3.640 2.353 2.296 2.396 . 0 0 "[ . 1 . 2]" 2
4 1 14 VAL MG2 1 20 CYS HA 4.690 . 4.690 2.812 2.425 3.380 . 0 0 "[ . 1 . 2]" 2
5 1 14 VAL MG1 1 20 CYS HA 4.440 . 4.440 2.125 1.836 2.590 . 0 0 "[ . 1 . 2]" 2
6 1 27 LEU HA 1 27 LEU MD2 3.140 . 3.140 2.048 1.987 2.083 . 0 0 "[ . 1 . 2]" 2
7 1 27 LEU HA 1 27 LEU MD1 4.750 . 4.750 3.876 3.846 3.904 . 0 0 "[ . 1 . 2]" 2
8 1 29 VAL HA 1 29 VAL MG2 3.520 . 3.520 2.437 2.351 2.487 . 0 0 "[ . 1 . 2]" 2
9 1 7 VAL HA 1 7 VAL MG1 3.730 . 3.730 2.408 2.259 3.227 . 0 0 "[ . 1 . 2]" 2
10 1 7 VAL HA 1 7 VAL MG2 3.730 . 3.730 2.578 2.389 3.208 . 0 0 "[ . 1 . 2]" 2
11 1 29 VAL HA 1 29 VAL MG1 3.520 . 3.520 2.470 2.340 3.230 . 0 0 "[ . 1 . 2]" 2
12 1 30 THR HA 1 30 THR MG 3.160 . 3.160 2.387 2.262 3.189 0.029 8 0 "[ . 1 . 2]" 2
13 1 13 THR HA 1 13 THR MG 3.070 . 3.070 2.274 2.187 2.323 . 0 0 "[ . 1 . 2]" 2
14 1 24 CYS HA 1 27 LEU MD1 4.560 . 4.560 3.066 2.321 3.897 . 0 0 "[ . 1 . 2]" 2
15 1 5 CYS HB2 1 14 VAL MG1 4.110 . 4.110 2.778 2.247 3.123 . 0 0 "[ . 1 . 2]" 2
16 1 3 CYS HB2 1 14 VAL MG2 4.360 . 4.360 2.875 1.818 4.017 . 0 0 "[ . 1 . 2]" 2
17 1 12 TYR HB3 1 14 VAL MG1 4.730 . 4.730 3.740 3.379 4.160 . 0 0 "[ . 1 . 2]" 2
18 1 5 CYS HB3 1 14 VAL MG1 4.110 . 4.110 3.248 2.240 4.113 0.003 15 0 "[ . 1 . 2]" 2
19 1 23 LEU HG 1 27 LEU MD1 4.020 . 4.020 2.688 2.305 3.889 . 0 0 "[ . 1 . 2]" 2
20 1 7 VAL MG1 1 27 LEU HB2 5.500 . 5.500 3.879 3.057 4.661 . 0 0 "[ . 1 . 2]" 2
21 1 7 VAL MG2 1 27 LEU HB2 5.500 . 5.500 4.730 3.096 5.321 . 0 0 "[ . 1 . 2]" 2
22 1 7 VAL MG1 1 27 LEU MD1 4.760 . 4.760 2.534 1.921 3.501 . 0 0 "[ . 1 . 2]" 2
23 1 7 VAL MG2 1 27 LEU MD1 4.760 . 4.760 2.879 2.217 3.481 . 0 0 "[ . 1 . 2]" 2
24 1 27 LEU HA 1 27 LEU HG 4.050 . 4.050 3.185 3.146 3.229 . 0 0 "[ . 1 . 2]" 2
25 1 24 CYS HA 1 27 LEU HB2 4.750 . 4.750 3.007 2.512 3.555 . 0 0 "[ . 1 . 2]" 2
26 1 24 CYS HA 1 29 VAL HB 4.830 . 4.830 3.498 2.801 4.840 0.010 11 0 "[ . 1 . 2]" 2
27 1 3 CYS HA 1 36 CYS HA 3.980 . 3.980 2.520 1.800 3.385 0.000 1 0 "[ . 1 . 2]" 2
28 1 7 VAL MG1 1 12 TYR HE2 4.860 . 4.860 3.815 1.799 4.853 0.001 9 0 "[ . 1 . 2]" 2
29 1 7 VAL MG2 1 12 TYR HE2 4.860 . 4.860 3.294 2.080 4.760 . 0 0 "[ . 1 . 2]" 2
30 1 12 TYR HE2 1 27 LEU MD1 5.400 . 5.400 3.934 2.698 4.921 . 0 0 "[ . 1 . 2]" 2
31 1 12 TYR HB2 1 14 VAL MG1 4.370 . 4.370 3.586 3.139 3.996 . 0 0 "[ . 1 . 2]" 2
32 1 3 CYS HB3 1 14 VAL MG2 4.360 . 4.360 3.061 1.982 4.017 . 0 0 "[ . 1 . 2]" 2
33 1 2 PRO HA 1 3 CYS H 3.340 . 3.340 2.616 2.189 3.345 0.005 14 0 "[ . 1 . 2]" 2
34 1 3 CYS H 1 13 THR MG 5.160 . 5.160 4.902 4.034 5.169 0.009 18 0 "[ . 1 . 2]" 2
35 1 3 CYS H 1 14 VAL MG2 4.810 . 4.810 3.737 3.144 4.819 0.009 20 0 "[ . 1 . 2]" 2
36 1 3 CYS HA 1 4 GLU H 3.230 . 3.230 2.389 2.166 2.676 . 0 0 "[ . 1 . 2]" 2
37 1 4 GLU H 1 36 CYS HA 4.670 . 4.670 3.111 2.582 3.635 . 0 0 "[ . 1 . 2]" 2
38 1 4 GLU H 1 4 GLU HB2 4.190 . 4.190 2.837 2.465 3.870 . 0 0 "[ . 1 . 2]" 2
39 1 4 GLU H 1 4 GLU HB3 4.190 . 4.190 3.541 2.661 3.819 . 0 0 "[ . 1 . 2]" 2
40 1 4 GLU HA 1 5 CYS H 3.130 . 3.130 2.307 2.115 2.521 . 0 0 "[ . 1 . 2]" 2
41 1 5 CYS H 1 5 CYS HB2 3.790 . 3.790 2.956 2.546 3.354 . 0 0 "[ . 1 . 2]" 2
42 1 5 CYS H 1 5 CYS HB3 3.790 . 3.790 3.186 2.558 3.811 0.021 10 0 "[ . 1 . 2]" 2
43 1 5 CYS H 1 11 THR MG 4.710 . 4.710 3.300 2.969 4.077 . 0 0 "[ . 1 . 2]" 2
44 1 5 CYS H 1 14 VAL MG2 4.810 . 4.810 3.803 2.993 4.382 . 0 0 "[ . 1 . 2]" 2
45 1 4 GLU H 1 5 CYS H 4.920 . 4.920 4.439 4.360 4.495 . 0 0 "[ . 1 . 2]" 2
46 1 5 CYS HA 1 6 ASP H 2.920 . 2.920 2.228 2.148 2.483 . 0 0 "[ . 1 . 2]" 2
47 1 6 ASP H 1 6 ASP HB2 3.540 . 3.540 2.875 2.355 3.295 . 0 0 "[ . 1 . 2]" 2
48 1 6 ASP H 1 6 ASP HB3 3.540 . 3.540 2.870 2.484 3.585 0.045 19 0 "[ . 1 . 2]" 2
49 1 6 ASP H 1 33 ARG HB2 5.500 . 5.500 4.163 3.059 5.503 0.003 8 0 "[ . 1 . 2]" 2
50 1 6 ASP H 1 33 ARG HB3 5.500 . 5.500 3.967 2.835 4.997 . 0 0 "[ . 1 . 2]" 2
51 1 6 ASP HA 1 7 VAL H 2.860 . 2.860 2.171 2.098 2.286 . 0 0 "[ . 1 . 2]" 2
52 1 7 VAL H 1 32 CYS HA 4.410 . 4.410 4.430 4.417 4.446 0.036 9 0 "[ . 1 . 2]" 2
53 1 7 VAL H 1 7 VAL HB 3.590 . 3.590 2.893 2.550 3.618 0.028 14 0 "[ . 1 . 2]" 2
54 1 8 ASN H 1 32 CYS HA 4.900 . 4.900 3.236 2.569 3.830 . 0 0 "[ . 1 . 2]" 2
55 1 7 VAL HA 1 8 ASN H 2.860 . 2.860 2.172 2.136 2.214 . 0 0 "[ . 1 . 2]" 2
56 1 8 ASN H 1 9 GLY H 3.740 . 3.740 2.796 2.590 3.759 0.019 2 0 "[ . 1 . 2]" 2
57 1 8 ASN HB2 1 9 GLY H 4.760 . 4.760 4.268 3.551 4.572 . 0 0 "[ . 1 . 2]" 2
58 1 8 ASN HB3 1 9 GLY H 4.760 . 4.760 3.808 2.039 4.447 . 0 0 "[ . 1 . 2]" 2
59 1 7 VAL H 1 10 GLU H 4.010 . 4.010 3.241 2.480 3.754 . 0 0 "[ . 1 . 2]" 2
60 1 9 GLY H 1 10 GLU H 3.490 . 3.490 2.333 1.786 2.607 0.014 2 0 "[ . 1 . 2]" 2
61 1 10 GLU H 1 10 GLU HG2 4.800 . 4.800 3.412 2.036 4.796 . 0 0 "[ . 1 . 2]" 2
62 1 10 GLU H 1 10 GLU HG3 4.800 . 4.800 3.606 2.429 4.499 . 0 0 "[ . 1 . 2]" 2
63 1 11 THR H 1 11 THR MG 4.270 . 4.270 3.872 3.847 3.890 . 0 0 "[ . 1 . 2]" 2
64 1 11 THR H 1 11 THR HB 3.410 . 3.410 2.651 2.604 2.701 . 0 0 "[ . 1 . 2]" 2
65 1 10 GLU HA 1 11 THR H 2.920 . 2.920 2.294 2.202 2.402 . 0 0 "[ . 1 . 2]" 2
66 1 12 TYR H 1 12 TYR HD2 4.290 . 4.290 3.152 2.725 3.841 . 0 0 "[ . 1 . 2]" 2
67 1 5 CYS H 1 12 TYR H 3.790 . 3.790 3.070 2.668 3.347 . 0 0 "[ . 1 . 2]" 2
68 1 11 THR HA 1 12 TYR H 2.970 . 2.970 2.126 2.089 2.211 . 0 0 "[ . 1 . 2]" 2
69 1 35 HIS HA 1 36 CYS H 3.200 . 3.200 2.207 2.103 2.337 . 0 0 "[ . 1 . 2]" 2
70 1 12 TYR H 1 12 TYR HB2 3.610 . 3.610 2.626 2.449 2.762 . 0 0 "[ . 1 . 2]" 2
71 1 11 THR MG 1 12 TYR H 4.160 . 4.160 2.812 2.340 3.129 . 0 0 "[ . 1 . 2]" 2
72 1 11 THR HB 1 12 TYR H 4.830 . 4.830 4.196 3.911 4.366 . 0 0 "[ . 1 . 2]" 2
73 1 13 THR H 1 13 THR HB 4.080 . 4.080 3.687 3.504 3.807 . 0 0 "[ . 1 . 2]" 2
74 1 12 TYR HA 1 13 THR H 3.190 . 3.190 2.466 2.326 2.578 . 0 0 "[ . 1 . 2]" 2
75 1 12 TYR HB3 1 13 THR H 4.000 . 4.000 2.416 2.187 2.991 . 0 0 "[ . 1 . 2]" 2
76 1 12 TYR HB2 1 13 THR H 4.990 . 4.990 3.566 3.248 3.868 . 0 0 "[ . 1 . 2]" 2
77 1 13 THR H 1 13 THR MG 4.470 . 4.470 3.071 2.861 3.447 . 0 0 "[ . 1 . 2]" 2
78 1 13 THR H 1 14 VAL MG1 5.010 . 5.010 4.045 3.790 4.261 . 0 0 "[ . 1 . 2]" 2
79 1 13 THR HB 1 14 VAL H 3.110 . 3.110 3.071 2.950 3.116 0.006 19 0 "[ . 1 . 2]" 2
80 1 13 THR MG 1 14 VAL H 3.910 . 3.910 3.634 3.155 3.835 . 0 0 "[ . 1 . 2]" 2
81 1 14 VAL H 1 14 VAL MG1 4.160 . 4.160 3.030 2.925 3.163 . 0 0 "[ . 1 . 2]" 2
82 1 14 VAL H 1 14 VAL MG2 3.370 . 3.370 2.204 2.042 2.304 . 0 0 "[ . 1 . 2]" 2
83 1 14 VAL HA 1 15 SER H 3.140 . 3.140 2.427 2.308 2.606 . 0 0 "[ . 1 . 2]" 2
84 1 15 SER H 1 15 SER HB2 4.000 . 4.000 2.618 2.417 3.566 . 0 0 "[ . 1 . 2]" 2
85 1 15 SER H 1 15 SER HB3 4.000 . 4.000 2.873 2.457 3.637 . 0 0 "[ . 1 . 2]" 2
86 1 15 SER H 1 19 GLU HB2 4.920 . 4.920 3.413 2.609 4.450 . 0 0 "[ . 1 . 2]" 2
87 1 15 SER H 1 19 GLU HB3 4.920 . 4.920 3.170 2.527 4.034 . 0 0 "[ . 1 . 2]" 2
88 1 14 VAL MG1 1 15 SER H 4.690 . 4.690 3.624 3.534 3.725 . 0 0 "[ . 1 . 2]" 2
89 1 14 VAL MG2 1 15 SER H 4.410 . 4.410 3.408 3.013 3.660 . 0 0 "[ . 1 . 2]" 2
90 1 15 SER H 1 16 SER H 3.470 . 3.470 2.586 2.245 3.078 . 0 0 "[ . 1 . 2]" 2
91 1 16 SER H 1 19 GLU H 4.340 . 4.340 3.460 2.911 3.948 . 0 0 "[ . 1 . 2]" 2
92 1 16 SER H 1 19 GLU HB2 3.770 . 3.770 2.542 1.805 3.435 . 0 0 "[ . 1 . 2]" 2
93 1 16 SER H 1 19 GLU HB3 3.770 . 3.770 2.757 1.819 3.776 0.006 8 0 "[ . 1 . 2]" 2
94 1 14 VAL MG2 1 16 SER H 3.410 . 3.410 2.759 2.412 3.222 . 0 0 "[ . 1 . 2]" 2
95 1 16 SER HA 1 17 SER H 3.020 . 3.020 2.467 2.193 2.654 . 0 0 "[ . 1 . 2]" 2
96 1 18 GLU H 1 18 GLU HB3 3.700 . 3.700 3.164 2.492 3.622 . 0 0 "[ . 1 . 2]" 2
97 1 18 GLU H 1 18 GLU HB2 3.700 . 3.700 2.822 2.293 3.613 . 0 0 "[ . 1 . 2]" 2
98 1 18 GLU H 1 19 GLU H 3.380 . 3.380 2.752 2.542 2.955 . 0 0 "[ . 1 . 2]" 2
99 1 17 SER H 1 18 GLU H 3.350 . 3.350 2.730 2.510 2.902 . 0 0 "[ . 1 . 2]" 2
100 1 19 GLU H 1 19 GLU HG3 4.740 . 4.740 3.924 2.285 4.516 . 0 0 "[ . 1 . 2]" 2
101 1 19 GLU H 1 19 GLU HG2 4.740 . 4.740 3.812 2.028 4.628 . 0 0 "[ . 1 . 2]" 2
102 1 19 GLU H 1 20 CYS H 3.100 . 3.100 2.636 2.481 2.734 . 0 0 "[ . 1 . 2]" 2
103 1 20 CYS H 1 21 GLU H 3.390 . 3.390 2.852 2.645 3.087 . 0 0 "[ . 1 . 2]" 2
104 1 17 SER HA 1 20 CYS H 3.840 . 3.840 3.288 3.057 3.513 . 0 0 "[ . 1 . 2]" 2
105 1 20 CYS H 1 20 CYS HB2 3.170 . 3.170 2.537 2.294 2.762 . 0 0 "[ . 1 . 2]" 2
106 1 20 CYS H 1 20 CYS HB3 3.170 . 3.170 2.549 2.352 2.754 . 0 0 "[ . 1 . 2]" 2
107 1 19 GLU HB2 1 20 CYS H 4.270 . 4.270 3.309 2.327 4.064 . 0 0 "[ . 1 . 2]" 2
108 1 19 GLU HB3 1 20 CYS H 4.270 . 4.270 3.106 2.559 3.784 . 0 0 "[ . 1 . 2]" 2
109 1 14 VAL MG2 1 20 CYS H 3.800 . 3.800 2.763 2.422 3.389 . 0 0 "[ . 1 . 2]" 2
110 1 20 CYS HB2 1 21 GLU H 4.260 . 4.260 3.714 3.513 4.010 . 0 0 "[ . 1 . 2]" 2
111 1 20 CYS HB3 1 21 GLU H 4.260 . 4.260 2.338 2.177 2.707 . 0 0 "[ . 1 . 2]" 2
112 1 21 GLU H 1 21 GLU HG2 4.020 . 4.020 2.753 1.997 3.736 . 0 0 "[ . 1 . 2]" 2
113 1 21 GLU H 1 21 GLU HG3 4.020 . 4.020 3.039 2.026 4.043 0.023 1 0 "[ . 1 . 2]" 2
114 1 22 ARG H 1 22 ARG HB2 3.440 . 3.440 2.386 2.149 2.650 . 0 0 "[ . 1 . 2]" 2
115 1 22 ARG H 1 22 ARG HB3 3.440 . 3.440 2.977 2.302 3.494 0.054 13 0 "[ . 1 . 2]" 2
116 1 21 GLU HB2 1 22 ARG H 4.040 . 4.040 2.873 2.392 4.036 . 0 0 "[ . 1 . 2]" 2
117 1 21 GLU HB3 1 22 ARG H 4.040 . 4.040 3.562 2.549 3.980 . 0 0 "[ . 1 . 2]" 2
118 1 21 GLU HG3 1 22 ARG H 5.150 . 5.150 3.968 1.925 4.940 . 0 0 "[ . 1 . 2]" 2
119 1 21 GLU HG2 1 22 ARG H 5.150 . 5.150 4.241 2.486 5.074 . 0 0 "[ . 1 . 2]" 2
120 1 23 LEU H 1 23 LEU MD2 4.860 . 4.860 4.266 4.202 4.289 . 0 0 "[ . 1 . 2]" 2
121 1 23 LEU H 1 23 LEU MD1 4.860 . 4.860 4.114 4.059 4.215 . 0 0 "[ . 1 . 2]" 2
122 1 23 LEU H 1 23 LEU HG 4.710 . 4.710 4.482 4.440 4.505 . 0 0 "[ . 1 . 2]" 2
123 1 23 LEU H 1 23 LEU HB3 3.130 . 3.130 2.512 2.455 2.615 . 0 0 "[ . 1 . 2]" 2
124 1 22 ARG HB2 1 23 LEU H 4.220 . 4.220 3.218 2.233 3.998 . 0 0 "[ . 1 . 2]" 2
125 1 22 ARG HB3 1 23 LEU H 4.220 . 4.220 2.881 2.262 3.508 . 0 0 "[ . 1 . 2]" 2
126 1 23 LEU H 1 23 LEU HB2 3.130 . 3.130 2.504 2.393 2.589 . 0 0 "[ . 1 . 2]" 2
127 1 20 CYS HA 1 23 LEU H 4.200 . 4.200 3.584 3.350 3.888 . 0 0 "[ . 1 . 2]" 2
128 1 23 LEU HG 1 24 CYS H 4.920 . 4.920 3.730 3.350 4.764 . 0 0 "[ . 1 . 2]" 2
129 1 21 GLU HA 1 24 CYS H 4.050 . 4.050 3.533 3.150 3.930 . 0 0 "[ . 1 . 2]" 2
130 1 24 CYS H 1 25 ARG H 3.410 . 3.410 2.777 2.663 2.908 . 0 0 "[ . 1 . 2]" 2
131 1 23 LEU H 1 24 CYS H 3.200 . 3.200 2.734 2.643 2.875 . 0 0 "[ . 1 . 2]" 2
132 1 20 CYS HA 1 24 CYS H 5.010 . 5.010 4.139 3.934 4.320 . 0 0 "[ . 1 . 2]" 2
133 1 21 GLU HA 1 25 ARG H 4.750 . 4.750 3.965 3.687 4.308 . 0 0 "[ . 1 . 2]" 2
134 1 23 LEU HA 1 25 ARG H 5.420 . 5.420 4.554 4.215 4.758 . 0 0 "[ . 1 . 2]" 2
135 1 22 ARG HA 1 25 ARG H 4.360 . 4.360 3.678 3.324 4.094 . 0 0 "[ . 1 . 2]" 2
136 1 24 CYS HB2 1 25 ARG H 3.800 . 3.800 3.014 2.238 3.807 0.007 20 0 "[ . 1 . 2]" 2
137 1 24 CYS HB3 1 25 ARG H 3.800 . 3.800 3.244 2.411 3.804 0.004 1 0 "[ . 1 . 2]" 2
138 1 25 ARG H 1 25 ARG HG3 4.060 . 4.060 3.052 2.057 3.918 . 0 0 "[ . 1 . 2]" 2
139 1 25 ARG H 1 25 ARG HG2 4.060 . 4.060 3.033 2.094 4.067 0.007 14 0 "[ . 1 . 2]" 2
140 1 26 LYS H 1 26 LYS HB2 3.400 . 3.400 2.475 2.155 2.657 . 0 0 "[ . 1 . 2]" 2
141 1 26 LYS H 1 26 LYS HB3 3.400 . 3.400 2.650 2.446 3.448 0.048 1 0 "[ . 1 . 2]" 2
142 1 26 LYS H 1 27 LEU HB2 5.500 . 5.500 4.818 4.582 5.116 . 0 0 "[ . 1 . 2]" 2
143 1 26 LYS H 1 26 LYS HG2 4.930 . 4.930 4.300 2.521 4.635 . 0 0 "[ . 1 . 2]" 2
144 1 26 LYS H 1 26 LYS HG3 4.930 . 4.930 4.411 3.509 4.654 . 0 0 "[ . 1 . 2]" 2
145 1 25 ARG H 1 26 LYS H 3.220 . 3.220 2.546 2.402 2.629 . 0 0 "[ . 1 . 2]" 2
146 1 23 LEU HA 1 27 LEU H 4.560 . 4.560 4.070 3.903 4.280 . 0 0 "[ . 1 . 2]" 2
147 1 24 CYS HA 1 27 LEU H 4.680 . 4.680 3.585 3.215 3.919 . 0 0 "[ . 1 . 2]" 2
148 1 26 LYS HB2 1 27 LEU H 4.360 . 4.360 3.675 2.608 3.949 . 0 0 "[ . 1 . 2]" 2
149 1 26 LYS HB3 1 27 LEU H 4.360 . 4.360 2.615 2.381 3.447 . 0 0 "[ . 1 . 2]" 2
150 1 27 LEU H 1 27 LEU HB2 3.010 . 3.010 2.500 2.468 2.567 . 0 0 "[ . 1 . 2]" 2
151 1 27 LEU H 1 27 LEU MD2 4.780 . 4.780 3.272 3.081 3.442 . 0 0 "[ . 1 . 2]" 2
152 1 27 LEU H 1 27 LEU MD1 5.000 . 5.000 3.699 3.631 3.818 . 0 0 "[ . 1 . 2]" 2
153 1 26 LYS H 1 27 LEU H 3.320 . 3.320 2.627 2.367 2.813 . 0 0 "[ . 1 . 2]" 2
154 1 27 LEU H 1 27 LEU HG 3.230 . 3.230 2.336 2.151 2.515 . 0 0 "[ . 1 . 2]" 2
155 1 27 LEU HB2 1 28 GLY H 4.170 . 4.170 2.918 2.695 3.216 . 0 0 "[ . 1 . 2]" 2
156 1 28 GLY H 1 29 VAL HB 5.060 . 5.060 4.630 4.368 4.886 . 0 0 "[ . 1 . 2]" 2
157 1 24 CYS HA 1 29 VAL H 4.440 . 4.440 3.692 3.339 3.948 . 0 0 "[ . 1 . 2]" 2
158 1 29 VAL H 1 29 VAL HB 3.550 . 3.550 2.639 2.522 3.125 . 0 0 "[ . 1 . 2]" 2
159 1 27 LEU HB2 1 29 VAL H 4.620 . 4.620 3.025 2.648 3.439 . 0 0 "[ . 1 . 2]" 2
160 1 27 LEU HB3 1 29 VAL H 5.250 . 5.250 4.110 3.700 4.571 . 0 0 "[ . 1 . 2]" 2
161 1 29 VAL H 1 29 VAL MG1 4.690 . 4.690 3.659 1.925 3.899 . 0 0 "[ . 1 . 2]" 2
162 1 29 VAL H 1 29 VAL MG2 4.690 . 4.690 2.580 2.201 3.926 . 0 0 "[ . 1 . 2]" 2
163 1 29 VAL HA 1 30 THR H 3.050 . 3.050 2.199 2.115 2.292 . 0 0 "[ . 1 . 2]" 2
164 1 29 VAL HB 1 30 THR H 4.250 . 4.250 4.056 3.785 4.261 0.011 5 0 "[ . 1 . 2]" 2
165 1 30 THR H 1 30 THR MG 3.990 . 3.990 3.118 2.117 3.827 . 0 0 "[ . 1 . 2]" 2
166 1 29 VAL MG1 1 30 THR H 4.970 . 4.970 2.667 2.127 3.984 . 0 0 "[ . 1 . 2]" 2
167 1 29 VAL MG2 1 30 THR H 4.970 . 4.970 3.903 2.578 4.242 . 0 0 "[ . 1 . 2]" 2
168 1 31 ASN H 1 31 ASN HB3 4.100 . 4.100 3.207 2.475 3.701 . 0 0 "[ . 1 . 2]" 2
169 1 31 ASN H 1 31 ASN HB2 4.100 . 4.100 2.652 2.385 3.644 . 0 0 "[ . 1 . 2]" 2
170 1 30 THR HB 1 31 ASN H 4.120 . 4.120 3.258 2.352 4.016 . 0 0 "[ . 1 . 2]" 2
171 1 31 ASN HA 1 32 CYS H 3.150 . 3.150 2.257 2.087 2.701 . 0 0 "[ . 1 . 2]" 2
172 1 6 ASP H 1 33 ARG H 4.100 . 4.100 2.616 2.178 3.001 . 0 0 "[ . 1 . 2]" 2
173 1 32 CYS HA 1 33 ARG H 2.920 . 2.920 2.269 2.128 2.566 . 0 0 "[ . 1 . 2]" 2
174 1 6 ASP HB2 1 33 ARG H 4.450 . 4.450 3.907 2.542 4.459 0.009 1 0 "[ . 1 . 2]" 2
175 1 6 ASP HB3 1 33 ARG H 4.450 . 4.450 2.986 2.082 4.033 . 0 0 "[ . 1 . 2]" 2
176 1 34 VAL H 1 34 VAL MG1 4.780 . 4.780 2.874 2.028 3.913 . 0 0 "[ . 1 . 2]" 2
177 1 34 VAL H 1 34 VAL MG2 4.780 . 4.780 3.089 2.036 4.002 . 0 0 "[ . 1 . 2]" 2
178 1 34 VAL H 1 34 VAL HB 4.000 . 4.000 3.104 2.602 3.833 . 0 0 "[ . 1 . 2]" 2
179 1 33 ARG HA 1 34 VAL H 2.990 . 2.990 2.335 2.192 2.588 . 0 0 "[ . 1 . 2]" 2
180 1 34 VAL MG1 1 35 HIS H 4.690 . 4.690 3.441 2.244 4.154 . 0 0 "[ . 1 . 2]" 2
181 1 34 VAL MG2 1 35 HIS H 4.690 . 4.690 3.293 2.372 4.110 . 0 0 "[ . 1 . 2]" 2
182 1 34 VAL HA 1 35 HIS H 2.900 . 2.900 2.184 2.115 2.297 . 0 0 "[ . 1 . 2]" 2
183 1 4 GLU HB3 1 35 HIS H 4.980 . 4.980 4.871 3.605 4.995 0.015 18 0 "[ . 1 . 2]" 2
184 1 4 GLU HB2 1 35 HIS H 4.980 . 4.980 4.083 3.650 4.995 0.015 5 0 "[ . 1 . 2]" 2
185 1 36 CYS HA 1 37 GLY H 3.300 . 3.300 2.186 2.129 2.580 . 0 0 "[ . 1 . 2]" 2
186 1 3 CYS HA 1 37 GLY H 4.720 . 4.720 3.601 2.601 4.287 . 0 0 "[ . 1 . 2]" 2
187 1 22 ARG HB2 1 22 ARG HE 5.480 . 5.480 3.997 1.879 5.126 . 0 0 "[ . 1 . 2]" 2
188 1 22 ARG HB3 1 22 ARG HE 5.480 . 5.480 3.998 2.028 4.761 . 0 0 "[ . 1 . 2]" 2
189 1 33 ARG HB2 1 33 ARG HE 5.460 . 5.460 3.346 1.859 4.683 . 0 0 "[ . 1 . 2]" 2
190 1 33 ARG HB3 1 33 ARG HE 5.460 . 5.460 3.471 2.256 4.850 . 0 0 "[ . 1 . 2]" 2
191 1 25 ARG HB2 1 25 ARG HE 5.430 . 5.430 3.922 2.030 5.263 . 0 0 "[ . 1 . 2]" 2
192 1 25 ARG HB3 1 25 ARG HE 5.430 . 5.430 3.789 1.931 4.751 . 0 0 "[ . 1 . 2]" 2
193 1 1 ALA HA 1 2 PRO QD 3.460 . 3.460 2.063 1.815 2.264 . 0 0 "[ . 1 . 2]" 2
194 1 1 ALA MB 1 2 PRO QD 3.730 . 3.730 2.705 1.817 3.498 . 0 0 "[ . 1 . 2]" 2
195 1 2 PRO QB 1 13 THR MG 4.620 . 4.620 4.042 3.187 4.623 0.003 19 0 "[ . 1 . 2]" 2
196 1 2 PRO QG 1 3 CYS H 4.330 . 4.330 3.861 2.159 4.355 0.025 11 0 "[ . 1 . 2]" 2
197 1 2 PRO QG 1 13 THR MG 4.780 . 4.780 4.269 3.061 4.793 0.013 11 0 "[ . 1 . 2]" 2
198 1 3 CYS H 1 3 CYS QB 3.520 . 3.520 2.579 2.229 2.996 . 0 0 "[ . 1 . 2]" 2
199 1 3 CYS QB 1 4 GLU H 3.880 . 3.880 2.719 1.970 3.888 0.008 20 0 "[ . 1 . 2]" 2
200 1 3 CYS QB 1 14 VAL MG2 3.480 . 3.480 2.371 1.798 2.990 0.002 15 0 "[ . 1 . 2]" 2
201 1 4 GLU H 1 4 GLU QB 3.520 . 3.520 2.614 2.422 2.997 . 0 0 "[ . 1 . 2]" 2
202 1 4 GLU H 1 36 CYS QB 5.340 . 5.340 4.436 3.335 5.218 . 0 0 "[ . 1 . 2]" 2
203 1 4 GLU QB 1 11 THR MG 3.930 . 3.930 2.790 2.230 3.943 0.013 5 0 "[ . 1 . 2]" 2
204 1 4 GLU QG 1 5 CYS H 4.830 . 4.830 3.841 2.520 4.282 . 0 0 "[ . 1 . 2]" 2
205 1 5 CYS H 1 5 CYS QB 3.240 . 3.240 2.611 2.433 2.739 . 0 0 "[ . 1 . 2]" 2
206 1 5 CYS QB 1 7 VAL QG 4.880 . 4.880 3.352 2.296 4.104 . 0 0 "[ . 1 . 2]" 2
207 1 5 CYS QB 1 12 TYR H 4.490 . 4.490 3.482 3.116 3.891 . 0 0 "[ . 1 . 2]" 2
208 1 5 CYS QB 1 12 TYR HB2 4.130 . 4.130 2.949 2.084 3.623 . 0 0 "[ . 1 . 2]" 2
209 1 5 CYS QB 1 14 VAL MG1 3.600 . 3.600 2.587 2.112 3.032 . 0 0 "[ . 1 . 2]" 2
210 1 5 CYS QB 1 14 VAL MG2 3.330 . 3.330 2.687 2.025 3.339 0.009 19 0 "[ . 1 . 2]" 2
211 1 5 CYS QB 1 23 LEU QD 4.710 . 4.710 3.391 2.613 4.198 . 0 0 "[ . 1 . 2]" 2
212 1 6 ASP H 1 7 VAL QG 4.700 . 4.700 3.816 3.340 4.695 . 0 0 "[ . 1 . 2]" 2
213 1 6 ASP H 1 33 ARG QB 4.770 . 4.770 3.376 2.782 4.033 . 0 0 "[ . 1 . 2]" 2
214 1 6 ASP QB 1 33 ARG H 3.880 . 3.880 2.713 2.073 3.080 . 0 0 "[ . 1 . 2]" 2
215 1 6 ASP QB 1 33 ARG QB 4.340 . 4.340 2.017 1.786 2.554 0.014 9 0 "[ . 1 . 2]" 2
216 1 7 VAL H 1 7 VAL QG 3.520 . 3.520 2.524 1.865 2.960 . 0 0 "[ . 1 . 2]" 2
217 1 7 VAL QG 1 8 ASN H 4.190 . 4.190 3.153 2.624 3.706 . 0 0 "[ . 1 . 2]" 2
218 1 7 VAL QG 1 8 ASN QB 4.480 . 4.480 2.883 2.457 3.639 . 0 0 "[ . 1 . 2]" 2
219 1 7 VAL QG 1 12 TYR H 4.800 . 4.800 4.042 3.401 4.506 . 0 0 "[ . 1 . 2]" 2
220 1 7 VAL QG 1 12 TYR HB2 3.800 . 3.800 3.708 3.441 3.821 0.021 9 0 "[ . 1 . 2]" 2
221 1 7 VAL QG 1 12 TYR HB3 4.970 . 4.970 4.920 4.580 4.985 0.015 2 0 "[ . 1 . 2]" 2
222 1 7 VAL QG 1 12 TYR HE2 4.160 . 4.160 2.980 1.796 4.164 0.004 15 0 "[ . 1 . 2]" 2
223 1 7 VAL QG 1 12 TYR HD2 3.380 . 3.380 2.521 2.010 3.375 . 0 0 "[ . 1 . 2]" 2
224 1 7 VAL QG 1 23 LEU HG 4.780 . 4.780 3.584 2.680 4.474 . 0 0 "[ . 1 . 2]" 2
225 1 7 VAL QG 1 24 CYS H 5.220 . 5.220 4.119 3.530 4.978 . 0 0 "[ . 1 . 2]" 2
226 1 7 VAL QG 1 24 CYS HA 3.990 . 3.990 2.947 2.214 3.646 . 0 0 "[ . 1 . 2]" 2
227 1 7 VAL QG 1 27 LEU HB3 5.440 . 5.440 4.136 3.658 4.669 . 0 0 "[ . 1 . 2]" 2
228 1 7 VAL QG 1 27 LEU MD1 4.080 . 4.080 2.320 1.888 3.018 . 0 0 "[ . 1 . 2]" 2
229 1 8 ASN QB 1 9 GLY H 4.000 . 4.000 3.495 2.027 3.801 . 0 0 "[ . 1 . 2]" 2
230 1 10 GLU H 1 10 GLU QB 3.390 . 3.390 2.438 2.275 2.726 . 0 0 "[ . 1 . 2]" 2
231 1 10 GLU HA 1 10 GLU QG 3.720 . 3.720 2.829 2.413 3.356 . 0 0 "[ . 1 . 2]" 2
232 1 12 TYR HB2 1 23 LEU QD 4.140 . 4.140 3.079 2.565 3.651 . 0 0 "[ . 1 . 2]" 2
233 1 12 TYR HB3 1 23 LEU QD 4.970 . 4.970 3.333 2.798 3.790 . 0 0 "[ . 1 . 2]" 2
234 1 12 TYR HE2 1 23 LEU QD 5.340 . 5.340 4.441 3.138 5.341 0.001 6 0 "[ . 1 . 2]" 2
235 1 12 TYR HD2 1 23 LEU QD 4.320 . 4.320 3.502 2.223 4.333 0.013 19 0 "[ . 1 . 2]" 2
236 1 14 VAL MG1 1 20 CYS QB 4.570 . 4.570 3.146 2.536 3.846 . 0 0 "[ . 1 . 2]" 2
237 1 14 VAL MG1 1 23 LEU QD 4.010 . 4.010 2.461 2.133 3.333 . 0 0 "[ . 1 . 2]" 2
238 1 14 VAL MG2 1 20 CYS QB 3.410 . 3.410 1.875 1.792 2.215 0.008 19 0 "[ . 1 . 2]" 2
239 1 15 SER H 1 15 SER QB 3.450 . 3.450 2.366 2.233 2.615 . 0 0 "[ . 1 . 2]" 2
240 1 15 SER H 1 19 GLU QB 4.290 . 4.290 2.858 2.458 3.336 . 0 0 "[ . 1 . 2]" 2
241 1 16 SER H 1 19 GLU QB 3.260 . 3.260 2.071 1.795 2.416 0.005 3 0 "[ . 1 . 2]" 2
242 1 16 SER QB 1 17 SER H 3.130 . 3.130 2.580 1.972 3.135 0.005 12 0 "[ . 1 . 2]" 2
243 1 16 SER QB 1 18 GLU H 3.500 . 3.500 2.897 2.407 3.222 . 0 0 "[ . 1 . 2]" 2
244 1 16 SER QB 1 19 GLU H 4.610 . 4.610 2.976 2.156 4.282 . 0 0 "[ . 1 . 2]" 2
245 1 17 SER HA 1 17 SER QB 2.630 . 2.630 2.292 2.186 2.401 . 0 0 "[ . 1 . 2]" 2
246 1 17 SER HA 1 20 CYS QB 4.380 . 4.380 2.483 2.179 2.946 . 0 0 "[ . 1 . 2]" 2
247 1 17 SER QB 1 34 VAL QG 4.610 . 4.610 2.479 1.949 3.328 . 0 0 "[ . 1 . 2]" 2
248 1 18 GLU H 1 18 GLU QB 3.060 . 3.060 2.502 2.174 2.917 . 0 0 "[ . 1 . 2]" 2
249 1 18 GLU H 1 18 GLU QG 4.170 . 4.170 2.546 1.798 4.060 0.002 5 0 "[ . 1 . 2]" 2
250 1 18 GLU QB 1 19 GLU H 3.980 . 3.980 2.636 1.970 3.473 . 0 0 "[ . 1 . 2]" 2
251 1 19 GLU H 1 19 GLU QB 3.000 . 3.000 2.310 2.192 2.551 . 0 0 "[ . 1 . 2]" 2
252 1 19 GLU H 1 19 GLU QG 4.110 . 4.110 3.296 2.016 4.064 . 0 0 "[ . 1 . 2]" 2
253 1 19 GLU QB 1 20 CYS H 3.730 . 3.730 2.618 2.284 2.875 . 0 0 "[ . 1 . 2]" 2
254 1 20 CYS H 1 34 VAL QG 5.100 . 5.100 4.217 3.690 4.833 . 0 0 "[ . 1 . 2]" 2
255 1 20 CYS HA 1 23 LEU QB 5.280 . 5.280 2.843 2.523 3.130 . 0 0 "[ . 1 . 2]" 2
256 1 20 CYS QB 1 21 GLU H 3.410 . 3.410 2.314 2.158 2.666 . 0 0 "[ . 1 . 2]" 2
257 1 20 CYS QB 1 34 VAL QG 3.350 . 3.350 2.407 2.142 3.006 . 0 0 "[ . 1 . 2]" 2
258 1 21 GLU H 1 21 GLU QB 3.140 . 3.140 2.421 1.972 2.623 . 0 0 "[ . 1 . 2]" 2
259 1 21 GLU QB 1 22 ARG H 3.320 . 3.320 2.706 2.344 3.347 0.027 5 0 "[ . 1 . 2]" 2
260 1 21 GLU QG 1 22 ARG H 4.500 . 4.500 3.552 1.918 4.375 . 0 0 "[ . 1 . 2]" 2
261 1 22 ARG H 1 22 ARG QB 2.870 . 2.870 2.245 2.129 2.457 . 0 0 "[ . 1 . 2]" 2
262 1 22 ARG H 1 22 ARG QG 4.600 . 4.600 3.274 1.938 4.051 . 0 0 "[ . 1 . 2]" 2
263 1 22 ARG HA 1 25 ARG QB 3.450 . 3.450 3.029 2.463 3.467 0.017 19 0 "[ . 1 . 2]" 2
264 1 22 ARG QB 1 22 ARG HE 4.650 . 4.650 3.452 1.871 4.383 . 0 0 "[ . 1 . 2]" 2
265 1 22 ARG QB 1 23 LEU H 3.670 . 3.670 2.452 2.201 2.703 . 0 0 "[ . 1 . 2]" 2
266 1 23 LEU HA 1 23 LEU QD 3.540 . 3.540 2.183 2.062 3.051 . 0 0 "[ . 1 . 2]" 2
267 1 23 LEU QB 1 24 CYS H 3.070 . 3.070 2.397 2.213 2.603 . 0 0 "[ . 1 . 2]" 2
268 1 23 LEU QD 1 24 CYS H 4.730 . 4.730 3.724 3.105 3.966 . 0 0 "[ . 1 . 2]" 2
269 1 23 LEU QD 1 27 LEU H 5.060 . 5.060 3.937 3.520 4.183 . 0 0 "[ . 1 . 2]" 2
270 1 23 LEU QD 1 27 LEU HG 4.650 . 4.650 2.736 2.454 3.036 . 0 0 "[ . 1 . 2]" 2
271 1 23 LEU QD 1 27 LEU MD1 3.510 . 3.510 2.524 2.009 2.962 . 0 0 "[ . 1 . 2]" 2
272 1 24 CYS H 1 24 CYS QB 2.820 . 2.820 2.404 2.233 2.624 . 0 0 "[ . 1 . 2]" 2
273 1 24 CYS HA 1 29 VAL QG 4.370 . 4.370 3.526 2.044 4.205 . 0 0 "[ . 1 . 2]" 2
274 1 24 CYS QB 1 25 ARG H 3.310 . 3.310 2.500 2.211 2.713 . 0 0 "[ . 1 . 2]" 2
275 1 24 CYS QB 1 29 VAL QG 4.280 . 4.280 3.795 2.119 4.288 0.008 8 0 "[ . 1 . 2]" 2
276 1 25 ARG H 1 25 ARG QB 3.020 . 3.020 2.429 2.225 2.624 . 0 0 "[ . 1 . 2]" 2
277 1 25 ARG QB 1 25 ARG HE 4.760 . 4.760 3.313 1.913 4.309 . 0 0 "[ . 1 . 2]" 2
278 1 25 ARG QB 1 26 LYS H 3.510 . 3.510 2.875 2.408 3.518 0.008 19 0 "[ . 1 . 2]" 2
279 1 25 ARG QG 1 26 LYS H 5.180 . 5.180 3.876 2.271 4.571 . 0 0 "[ . 1 . 2]" 2
280 1 26 LYS H 1 26 LYS QB 2.830 . 2.830 2.236 2.134 2.283 . 0 0 "[ . 1 . 2]" 2
281 1 26 LYS QB 1 27 LEU H 3.810 . 3.810 2.502 2.358 2.847 . 0 0 "[ . 1 . 2]" 2
282 1 27 LEU H 1 29 VAL QG 5.440 . 5.440 4.286 3.633 4.926 . 0 0 "[ . 1 . 2]" 2
283 1 28 GLY H 1 29 VAL QG 4.910 . 4.910 3.570 3.315 3.883 . 0 0 "[ . 1 . 2]" 2
284 1 28 GLY QA 1 29 VAL HA 4.550 . 4.550 4.051 4.018 4.106 . 0 0 "[ . 1 . 2]" 2
285 1 29 VAL H 1 29 VAL QG 3.500 . 3.500 2.372 1.920 2.663 . 0 0 "[ . 1 . 2]" 2
286 1 29 VAL QG 1 30 THR H 3.810 . 3.810 2.504 2.118 2.964 . 0 0 "[ . 1 . 2]" 2
287 1 31 ASN QB 1 32 CYS H 4.370 . 4.370 3.831 3.344 4.039 . 0 0 "[ . 1 . 2]" 2
288 1 32 CYS H 1 32 CYS QB 3.580 . 3.580 2.831 2.382 3.275 . 0 0 "[ . 1 . 2]" 2
289 1 32 CYS QB 1 33 ARG H 4.160 . 4.160 3.140 2.089 3.902 . 0 0 "[ . 1 . 2]" 2
290 1 33 ARG H 1 33 ARG QB 3.280 . 3.280 2.601 2.377 2.784 . 0 0 "[ . 1 . 2]" 2
291 1 33 ARG H 1 33 ARG QG 4.390 . 4.390 3.661 2.722 4.277 . 0 0 "[ . 1 . 2]" 2
292 1 33 ARG QB 1 33 ARG HE 4.710 . 4.710 2.844 1.851 4.087 . 0 0 "[ . 1 . 2]" 2
293 1 33 ARG QB 1 34 VAL H 4.110 . 4.110 3.089 2.046 3.747 . 0 0 "[ . 1 . 2]" 2
294 1 33 ARG QG 1 34 VAL H 4.850 . 4.850 3.241 2.001 4.509 . 0 0 "[ . 1 . 2]" 2
295 1 34 VAL H 1 34 VAL QG 3.900 . 3.900 2.268 1.988 2.695 . 0 0 "[ . 1 . 2]" 2
296 1 34 VAL QG 1 35 HIS H 4.080 . 4.080 2.680 2.231 3.514 . 0 0 "[ . 1 . 2]" 2
297 1 36 CYS QB 1 37 GLY H 4.070 . 4.070 3.548 3.016 3.975 . 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 34
_Distance_constraint_stats_list.Viol_count 131
_Distance_constraint_stats_list.Viol_total 14.959
_Distance_constraint_stats_list.Viol_max 0.030
_Distance_constraint_stats_list.Viol_rms 0.0031
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0057
_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 0.008 0.004 19 0 "[ . 1 . 2]"
1 4 GLU 0.022 0.011 10 0 "[ . 1 . 2]"
1 5 CYS 0.021 0.006 3 0 "[ . 1 . 2]"
1 6 ASP 0.076 0.011 2 0 "[ . 1 . 2]"
1 7 VAL 0.093 0.012 3 0 "[ . 1 . 2]"
1 10 GLU 0.093 0.012 3 0 "[ . 1 . 2]"
1 12 TYR 0.021 0.006 3 0 "[ . 1 . 2]"
1 14 VAL 0.008 0.004 19 0 "[ . 1 . 2]"
1 16 SER 0.205 0.030 18 0 "[ . 1 . 2]"
1 18 GLU 0.034 0.012 13 0 "[ . 1 . 2]"
1 19 GLU 0.008 0.006 4 0 "[ . 1 . 2]"
1 20 CYS 0.257 0.030 18 0 "[ . 1 . 2]"
1 21 GLU 0.014 0.007 16 0 "[ . 1 . 2]"
1 22 ARG 0.074 0.012 13 0 "[ . 1 . 2]"
1 23 LEU 0.013 0.006 4 0 "[ . 1 . 2]"
1 24 CYS 0.223 0.017 11 0 "[ . 1 . 2]"
1 25 ARG 0.014 0.007 16 0 "[ . 1 . 2]"
1 26 LYS 0.040 0.008 10 0 "[ . 1 . 2]"
1 27 LEU 0.005 0.005 7 0 "[ . 1 . 2]"
1 28 GLY 0.130 0.017 11 0 "[ . 1 . 2]"
1 29 VAL 0.041 0.009 5 0 "[ . 1 . 2]"
1 33 ARG 0.076 0.011 2 0 "[ . 1 . 2]"
1 35 HIS 0.022 0.011 10 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 GLU H 1 35 HIS O 2.000 . 2.000 1.848 1.789 2.005 0.011 10 0 "[ . 1 . 2]" 3
2 1 4 GLU N 1 35 HIS O 3.000 2.700 3.000 2.779 2.694 2.965 0.006 11 0 "[ . 1 . 2]" 3
3 1 6 ASP H 1 33 ARG O 2.000 . 2.000 1.836 1.792 1.953 0.008 8 0 "[ . 1 . 2]" 3
4 1 6 ASP N 1 33 ARG O 3.000 2.700 3.000 2.765 2.689 2.917 0.011 2 0 "[ . 1 . 2]" 3
5 1 6 ASP O 1 33 ARG H 2.000 . 2.000 1.921 1.847 2.007 0.007 2 0 "[ . 1 . 2]" 3
6 1 6 ASP O 1 33 ARG N 3.000 2.700 3.000 2.776 2.689 2.899 0.011 11 0 "[ . 1 . 2]" 3
7 1 5 CYS H 1 12 TYR O 2.000 . 2.000 1.857 1.827 1.962 . 0 0 "[ . 1 . 2]" 3
8 1 5 CYS N 1 12 TYR O 3.000 2.700 3.000 2.778 2.698 2.907 0.002 18 0 "[ . 1 . 2]" 3
9 1 5 CYS O 1 12 TYR H 2.000 . 2.000 1.868 1.794 2.005 0.006 3 0 "[ . 1 . 2]" 3
10 1 5 CYS O 1 12 TYR N 3.000 2.700 3.000 2.813 2.746 2.951 . 0 0 "[ . 1 . 2]" 3
11 1 7 VAL H 1 10 GLU O 2.000 . 2.000 1.879 1.797 2.008 0.008 18 0 "[ . 1 . 2]" 3
12 1 7 VAL N 1 10 GLU O 3.000 2.700 3.000 2.751 2.689 2.854 0.011 10 0 "[ . 1 . 2]" 3
13 1 7 VAL O 1 10 GLU H 2.000 . 2.000 1.992 1.957 2.012 0.012 3 0 "[ . 1 . 2]" 3
14 1 7 VAL O 1 10 GLU N 3.000 2.700 3.000 2.899 2.821 2.945 . 0 0 "[ . 1 . 2]" 3
15 1 3 CYS O 1 14 VAL H 2.000 . 2.000 1.907 1.812 2.004 0.004 19 0 "[ . 1 . 2]" 3
16 1 3 CYS O 1 14 VAL N 3.000 2.700 3.000 2.855 2.742 2.981 . 0 0 "[ . 1 . 2]" 3
17 1 24 CYS O 1 29 VAL H 2.000 . 2.000 1.972 1.889 2.009 0.009 5 0 "[ . 1 . 2]" 3
18 1 24 CYS O 1 29 VAL N 3.000 2.700 3.000 2.902 2.787 2.988 . 0 0 "[ . 1 . 2]" 3
19 1 16 SER O 1 20 CYS H 2.000 . 2.000 2.009 1.988 2.030 0.030 18 0 "[ . 1 . 2]" 3
20 1 16 SER O 1 20 CYS N 3.000 2.700 3.000 2.910 2.796 3.004 0.004 18 0 "[ . 1 . 2]" 3
21 1 18 GLU O 1 22 ARG H 2.000 . 2.000 1.959 1.865 2.012 0.012 13 0 "[ . 1 . 2]" 3
22 1 18 GLU O 1 22 ARG N 3.000 2.700 3.000 2.889 2.730 2.983 . 0 0 "[ . 1 . 2]" 3
23 1 19 GLU O 1 23 LEU H 2.000 . 2.000 1.925 1.864 2.006 0.006 4 0 "[ . 1 . 2]" 3
24 1 19 GLU O 1 23 LEU N 3.000 2.700 3.000 2.845 2.727 2.961 . 0 0 "[ . 1 . 2]" 3
25 1 20 CYS O 1 24 CYS H 2.000 . 2.000 1.965 1.827 2.010 0.010 7 0 "[ . 1 . 2]" 3
26 1 20 CYS O 1 24 CYS N 3.000 2.700 3.000 2.928 2.803 2.989 . 0 0 "[ . 1 . 2]" 3
27 1 21 GLU O 1 25 ARG H 2.000 . 2.000 1.911 1.804 2.007 0.007 16 0 "[ . 1 . 2]" 3
28 1 21 GLU O 1 25 ARG N 3.000 2.700 3.000 2.851 2.727 2.964 . 0 0 "[ . 1 . 2]" 3
29 1 22 ARG O 1 26 LYS H 2.000 . 2.000 1.959 1.829 2.008 0.008 10 0 "[ . 1 . 2]" 3
30 1 22 ARG O 1 26 LYS N 3.000 2.700 3.000 2.806 2.694 2.927 0.006 5 0 "[ . 1 . 2]" 3
31 1 23 LEU O 1 27 LEU H 2.000 . 2.000 1.937 1.860 2.005 0.005 7 0 "[ . 1 . 2]" 3
32 1 23 LEU O 1 27 LEU N 3.000 2.700 3.000 2.875 2.760 2.952 . 0 0 "[ . 1 . 2]" 3
33 1 24 CYS O 1 28 GLY H 2.000 . 2.000 1.996 1.886 2.017 0.017 11 0 "[ . 1 . 2]" 3
34 1 24 CYS O 1 28 GLY N 3.000 2.700 3.000 2.755 2.691 2.863 0.009 11 0 "[ . 1 . 2]" 3
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