NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
425986 |
2gx1   |
7186 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2gx1
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 3
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 1.858
_Distance_constraint_stats_list.Viol_max 0.006
_Distance_constraint_stats_list.Viol_rms 0.0016
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0015
_Distance_constraint_stats_list.Viol_average_violations_only 0.0024
_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 2 CYS 0.024 0.005 14 0 "[ . 1 . 2]"
1 9 CYS 0.032 0.005 16 0 "[ . 1 . 2]"
1 15 CYS 0.036 0.006 2 0 "[ . 1 . 2]"
1 16 CYS 0.024 0.005 14 0 "[ . 1 . 2]"
1 21 CYS 0.032 0.005 16 0 "[ . 1 . 2]"
1 26 CYS 0.036 0.006 2 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 2 CYS SG 1 16 CYS SG 2.020 . 2.020 2.020 2.014 2.025 0.005 14 0 "[ . 1 . 2]" 1
2 1 9 CYS SG 1 21 CYS SG 2.020 . 2.020 2.021 2.016 2.025 0.005 16 0 "[ . 1 . 2]" 1
3 1 15 CYS SG 1 26 CYS SG 2.020 . 2.020 2.021 2.016 2.026 0.006 2 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 134
_Distance_constraint_stats_list.Viol_count 505
_Distance_constraint_stats_list.Viol_total 613.459
_Distance_constraint_stats_list.Viol_max 0.200
_Distance_constraint_stats_list.Viol_rms 0.0304
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0114
_Distance_constraint_stats_list.Viol_average_violations_only 0.0607
_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 LYS 0.618 0.075 15 0 "[ . 1 . 2]"
1 4 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 THR 3.321 0.160 16 0 "[ . 1 . 2]"
1 6 PHE 5.962 0.170 11 0 "[ . 1 . 2]"
1 7 TRP 2.372 0.127 19 0 "[ . 1 . 2]"
1 8 LYS 0.919 0.108 17 0 "[ . 1 . 2]"
1 9 CYS 3.298 0.199 16 0 "[ . 1 . 2]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASN 0.072 0.033 4 0 "[ . 1 . 2]"
1 12 LYS 1.672 0.101 19 0 "[ . 1 . 2]"
1 13 LYS 0.554 0.052 7 0 "[ . 1 . 2]"
1 14 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 CYS 0.339 0.075 15 0 "[ . 1 . 2]"
1 16 CYS 0.279 0.067 9 0 "[ . 1 . 2]"
1 18 TRP 0.566 0.052 7 0 "[ . 1 . 2]"
1 19 ASN 4.925 0.200 19 0 "[ . 1 . 2]"
1 20 ALA 2.941 0.180 19 0 "[ . 1 . 2]"
1 21 CYS 1.329 0.101 19 0 "[ . 1 . 2]"
1 22 ALA 3.305 0.150 5 0 "[ . 1 . 2]"
1 23 LEU 2.432 0.148 7 0 "[ . 1 . 2]"
1 24 GLY 0.133 0.033 15 0 "[ . 1 . 2]"
1 25 ILE 5.516 0.199 16 0 "[ . 1 . 2]"
1 26 CYS 6.864 0.200 19 0 "[ . 1 . 2]"
1 27 MET 5.723 0.180 19 0 "[ . 1 . 2]"
1 28 PRO 6.559 0.160 16 0 "[ . 1 . 2]"
1 29 ARG 1.645 0.133 18 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 LYS H 1 14 GLU HA 5.600 . 5.600 4.919 4.523 5.357 . 0 0 "[ . 1 . 2]" 2
2 1 3 LYS H 1 14 GLU QG 5.510 . 5.510 3.760 2.974 4.663 . 0 0 "[ . 1 . 2]" 2
3 1 3 LYS H 1 15 CYS H 5.180 . 5.180 4.559 4.215 4.895 . 0 0 "[ . 1 . 2]" 2
4 1 3 LYS H 1 16 CYS H 4.570 . 4.570 2.819 2.259 3.229 . 0 0 "[ . 1 . 2]" 2
5 1 3 LYS H 1 16 CYS HA 5.060 . 5.060 4.876 4.278 5.127 0.067 9 0 "[ . 1 . 2]" 2
6 1 3 LYS QB 1 15 CYS H 5.830 . 5.830 5.214 4.742 5.586 . 0 0 "[ . 1 . 2]" 2
7 1 3 LYS HB2 1 15 CYS HA 4.930 . 4.930 3.110 2.909 3.268 . 0 0 "[ . 1 . 2]" 2
8 1 3 LYS HB3 1 15 CYS HA 4.930 . 4.930 4.595 4.342 4.803 . 0 0 "[ . 1 . 2]" 2
9 1 3 LYS QB 1 15 CYS QB 4.130 . 4.130 3.921 2.970 4.205 0.075 15 0 "[ . 1 . 2]" 2
10 1 3 LYS QB 1 16 CYS H 5.260 . 5.260 4.212 4.003 4.461 . 0 0 "[ . 1 . 2]" 2
11 1 4 LEU HA 1 16 CYS QB 4.630 . 4.630 3.534 2.911 4.156 . 0 0 "[ . 1 . 2]" 2
12 1 4 LEU MD1 1 16 CYS HB2 4.510 . 4.510 2.826 2.296 3.329 . 0 0 "[ . 1 . 2]" 2
13 1 4 LEU MD1 1 16 CYS HB3 4.510 . 4.510 3.660 3.131 4.095 . 0 0 "[ . 1 . 2]" 2
14 1 5 THR H 1 19 ASN HD22 6.100 . 6.100 6.138 5.987 6.199 0.099 3 0 "[ . 1 . 2]" 2
15 1 5 THR HA 1 19 ASN HD22 4.290 . 4.290 4.007 3.725 4.307 0.017 10 0 "[ . 1 . 2]" 2
16 1 5 THR HA 1 26 CYS H 3.990 . 3.990 3.800 3.691 3.975 . 0 0 "[ . 1 . 2]" 2
17 1 5 THR HA 1 26 CYS HA 5.090 . 5.090 4.416 4.284 4.579 . 0 0 "[ . 1 . 2]" 2
18 1 5 THR HA 1 26 CYS HB2 3.840 . 3.840 2.139 1.735 2.540 0.065 10 0 "[ . 1 . 2]" 2
19 1 5 THR HA 1 26 CYS HB3 3.840 . 3.840 2.382 1.930 2.801 . 0 0 "[ . 1 . 2]" 2
20 1 5 THR HA 1 27 MET H 5.790 . 5.790 5.034 4.851 5.296 . 0 0 "[ . 1 . 2]" 2
21 1 5 THR HA 1 27 MET HA 4.970 . 4.970 4.268 4.060 4.541 . 0 0 "[ . 1 . 2]" 2
22 1 5 THR HB 1 19 ASN HD22 4.860 . 4.860 4.839 4.699 4.952 0.092 5 0 "[ . 1 . 2]" 2
23 1 5 THR MG 1 19 ASN HD22 4.080 . 4.080 2.094 1.983 2.199 . 0 0 "[ . 1 . 2]" 2
24 1 5 THR MG 1 26 CYS H 5.380 . 5.380 4.459 4.122 4.630 . 0 0 "[ . 1 . 2]" 2
25 1 5 THR MG 1 26 CYS HB2 4.870 . 4.870 3.508 2.980 3.897 . 0 0 "[ . 1 . 2]" 2
26 1 5 THR MG 1 26 CYS HB3 4.870 . 4.870 3.077 2.434 4.148 . 0 0 "[ . 1 . 2]" 2
27 1 5 THR MG 1 27 MET H 5.370 . 5.370 3.936 3.700 4.243 . 0 0 "[ . 1 . 2]" 2
28 1 5 THR MG 1 27 MET HA 3.760 . 3.760 2.101 1.880 2.298 . 0 0 "[ . 1 . 2]" 2
29 1 5 THR MG 1 28 PRO QD 4.660 . 4.660 4.757 4.693 4.820 0.160 16 0 "[ . 1 . 2]" 2
30 1 5 THR MG 1 29 ARG H 6.230 . 6.230 4.860 4.281 5.466 . 0 0 "[ . 1 . 2]" 2
31 1 6 PHE H 1 25 ILE HB 5.120 . 5.120 4.976 4.712 5.189 0.069 17 0 "[ . 1 . 2]" 2
32 1 6 PHE H 1 25 ILE MD 4.990 . 4.990 4.891 4.665 5.046 0.056 4 0 "[ . 1 . 2]" 2
33 1 6 PHE H 1 25 ILE MG 4.140 . 4.140 4.226 4.053 4.310 0.170 11 0 "[ . 1 . 2]" 2
34 1 6 PHE H 1 26 CYS H 4.860 . 4.860 4.944 4.882 4.981 0.121 18 0 "[ . 1 . 2]" 2
35 1 6 PHE H 1 26 CYS QB 4.500 . 4.500 4.497 4.343 4.596 0.096 7 0 "[ . 1 . 2]" 2
36 1 6 PHE H 1 27 MET HA 6.090 . 6.090 5.558 5.333 5.790 . 0 0 "[ . 1 . 2]" 2
37 1 6 PHE HA 1 25 ILE HB 3.910 . 3.910 2.428 2.210 2.684 . 0 0 "[ . 1 . 2]" 2
38 1 6 PHE HA 1 25 ILE MD 3.750 . 3.750 2.492 2.162 2.694 . 0 0 "[ . 1 . 2]" 2
39 1 6 PHE HA 1 25 ILE MG 3.330 . 3.330 2.127 1.945 2.227 . 0 0 "[ . 1 . 2]" 2
40 1 6 PHE HA 1 26 CYS H 4.440 . 4.440 3.528 3.329 3.685 . 0 0 "[ . 1 . 2]" 2
41 1 6 PHE HB2 1 25 ILE MD 4.860 . 4.860 4.292 4.012 4.568 . 0 0 "[ . 1 . 2]" 2
42 1 6 PHE HB2 1 25 ILE MG 4.790 . 4.790 4.240 4.110 4.328 . 0 0 "[ . 1 . 2]" 2
43 1 6 PHE HB3 1 25 ILE MD 4.860 . 4.860 3.504 3.110 3.762 . 0 0 "[ . 1 . 2]" 2
44 1 6 PHE HB3 1 25 ILE MG 4.790 . 4.790 3.462 3.259 3.652 . 0 0 "[ . 1 . 2]" 2
45 1 6 PHE QD 1 25 ILE HB 4.310 . 4.310 3.351 2.139 3.950 . 0 0 "[ . 1 . 2]" 2
46 1 6 PHE QD 1 25 ILE HG12 5.530 . 5.530 5.157 4.109 5.555 0.025 18 0 "[ . 1 . 2]" 2
47 1 6 PHE QD 1 25 ILE HG13 5.530 . 5.530 4.570 3.500 5.148 . 0 0 "[ . 1 . 2]" 2
48 1 6 PHE QD 1 25 ILE MD 3.300 . 3.300 2.652 1.870 3.020 . 0 0 "[ . 1 . 2]" 2
49 1 6 PHE QD 1 27 MET HA 5.800 . 5.800 4.509 3.992 5.500 . 0 0 "[ . 1 . 2]" 2
50 1 6 PHE QE 1 25 ILE HB 5.370 . 5.370 4.400 3.515 4.803 . 0 0 "[ . 1 . 2]" 2
51 1 6 PHE QE 1 25 ILE HG13 5.410 . 5.410 4.574 3.891 5.415 0.005 20 0 "[ . 1 . 2]" 2
52 1 6 PHE QE 1 25 ILE MD 4.710 . 4.710 2.962 2.715 3.962 . 0 0 "[ . 1 . 2]" 2
53 1 6 PHE QE 1 25 ILE MG 4.930 . 4.930 4.675 4.427 5.056 0.126 15 0 "[ . 1 . 2]" 2
54 1 6 PHE QE 1 28 PRO QD 5.160 . 5.160 5.233 5.198 5.311 0.151 17 0 "[ . 1 . 2]" 2
55 1 7 TRP H 1 25 ILE HA 5.350 . 5.350 4.424 4.190 4.647 . 0 0 "[ . 1 . 2]" 2
56 1 7 TRP H 1 25 ILE HB 4.940 . 4.940 3.924 3.648 4.235 . 0 0 "[ . 1 . 2]" 2
57 1 7 TRP H 1 25 ILE MG 4.500 . 4.500 2.251 2.074 2.447 . 0 0 "[ . 1 . 2]" 2
58 1 7 TRP H 1 26 CYS H 4.040 . 4.040 2.928 2.849 3.010 . 0 0 "[ . 1 . 2]" 2
59 1 7 TRP H 1 26 CYS HA 5.670 . 5.670 5.659 5.561 5.718 0.048 8 0 "[ . 1 . 2]" 2
60 1 7 TRP H 1 26 CYS HB2 5.010 . 5.010 3.306 3.146 3.409 . 0 0 "[ . 1 . 2]" 2
61 1 7 TRP H 1 26 CYS HB3 5.010 . 5.010 4.944 4.547 5.098 0.088 12 0 "[ . 1 . 2]" 2
62 1 7 TRP HD1 1 26 CYS H 5.190 . 5.190 5.267 5.226 5.317 0.127 19 0 "[ . 1 . 2]" 2
63 1 8 LYS H 1 25 ILE HA 4.970 . 4.970 4.778 4.387 4.990 0.020 17 0 "[ . 1 . 2]" 2
64 1 8 LYS H 1 25 ILE MG 4.540 . 4.540 2.755 2.375 2.997 . 0 0 "[ . 1 . 2]" 2
65 1 8 LYS HA 1 25 ILE MD 4.570 . 4.570 4.336 3.888 4.598 0.028 12 0 "[ . 1 . 2]" 2
66 1 8 LYS HA 1 25 ILE MG 4.220 . 4.220 2.081 1.948 2.271 . 0 0 "[ . 1 . 2]" 2
67 1 8 LYS HA 1 26 CYS H 4.910 . 4.910 4.944 4.814 5.018 0.108 17 0 "[ . 1 . 2]" 2
68 1 8 LYS QB 1 25 ILE HA 5.250 . 5.250 4.943 4.614 5.175 . 0 0 "[ . 1 . 2]" 2
69 1 9 CYS H 1 24 GLY QA 4.740 . 4.740 4.574 4.269 4.773 0.033 15 0 "[ . 1 . 2]" 2
70 1 9 CYS H 1 25 ILE H 5.010 . 5.010 4.612 4.349 4.775 . 0 0 "[ . 1 . 2]" 2
71 1 9 CYS H 1 25 ILE HA 3.480 . 3.480 2.102 2.017 2.166 . 0 0 "[ . 1 . 2]" 2
72 1 9 CYS H 1 25 ILE HB 4.700 . 4.700 4.851 4.805 4.899 0.199 16 0 "[ . 1 . 2]" 2
73 1 9 CYS H 1 25 ILE MG 4.150 . 4.150 2.943 2.509 3.193 . 0 0 "[ . 1 . 2]" 2
74 1 9 CYS H 1 26 CYS H 4.030 . 4.030 4.012 3.932 4.073 0.043 7 0 "[ . 1 . 2]" 2
75 1 9 CYS QB 1 25 ILE MG 4.820 . 4.820 3.974 3.178 4.430 . 0 0 "[ . 1 . 2]" 2
76 1 10 LYS H 1 21 CYS QB 5.830 . 5.830 4.698 4.080 5.342 . 0 0 "[ . 1 . 2]" 2
77 1 11 ASN H 1 21 CYS QB 4.810 . 4.810 4.027 3.538 4.624 . 0 0 "[ . 1 . 2]" 2
78 1 11 ASN HA 1 21 CYS HB2 4.140 . 4.140 3.989 3.599 4.173 0.033 4 0 "[ . 1 . 2]" 2
79 1 11 ASN HA 1 21 CYS HB3 4.140 . 4.140 3.627 3.032 4.149 0.009 12 0 "[ . 1 . 2]" 2
80 1 12 LYS H 1 21 CYS H 4.380 . 4.380 3.929 3.356 4.446 0.066 4 0 "[ . 1 . 2]" 2
81 1 12 LYS H 1 21 CYS HB2 3.980 . 3.980 3.677 3.187 4.022 0.042 10 0 "[ . 1 . 2]" 2
82 1 12 LYS H 1 21 CYS HB3 3.980 . 3.980 3.816 3.504 4.051 0.071 2 0 "[ . 1 . 2]" 2
83 1 12 LYS HA 1 21 CYS HA 5.410 . 5.410 4.240 3.999 4.539 . 0 0 "[ . 1 . 2]" 2
84 1 12 LYS HA 1 21 CYS HB2 3.500 . 3.500 2.287 2.008 2.727 . 0 0 "[ . 1 . 2]" 2
85 1 12 LYS HA 1 21 CYS HB3 3.500 . 3.500 3.510 3.283 3.601 0.101 19 0 "[ . 1 . 2]" 2
86 1 12 LYS HB2 1 20 ALA HA 4.690 . 4.690 2.597 1.879 3.927 . 0 0 "[ . 1 . 2]" 2
87 1 12 LYS HB3 1 20 ALA HA 4.690 . 4.690 3.417 2.133 4.692 0.002 7 0 "[ . 1 . 2]" 2
88 1 12 LYS QB 1 20 ALA MB 4.380 . 4.380 3.596 2.942 4.441 0.061 4 0 "[ . 1 . 2]" 2
89 1 12 LYS HB2 1 21 CYS H 4.510 . 4.510 2.878 2.111 3.320 . 0 0 "[ . 1 . 2]" 2
90 1 12 LYS HB3 1 21 CYS H 4.510 . 4.510 3.051 2.040 4.563 0.053 10 0 "[ . 1 . 2]" 2
91 1 12 LYS QB 1 21 CYS HB2 4.390 . 4.390 3.602 2.929 4.297 . 0 0 "[ . 1 . 2]" 2
92 1 12 LYS QB 1 21 CYS HB3 4.390 . 4.390 3.828 3.316 4.210 . 0 0 "[ . 1 . 2]" 2
93 1 12 LYS QG 1 18 TRP HD1 6.050 . 6.050 4.727 3.278 6.062 0.012 2 0 "[ . 1 . 2]" 2
94 1 12 LYS QG 1 20 ALA HA 4.330 . 4.330 3.469 1.715 4.409 0.085 4 0 "[ . 1 . 2]" 2
95 1 12 LYS QG 1 21 CYS QB 5.130 . 5.130 4.345 3.508 4.667 . 0 0 "[ . 1 . 2]" 2
96 1 13 LYS HA 1 18 TRP HD1 4.030 . 4.030 3.204 2.588 3.696 . 0 0 "[ . 1 . 2]" 2
97 1 13 LYS HA 1 18 TRP HE1 4.600 . 4.600 4.071 3.408 4.644 0.044 10 0 "[ . 1 . 2]" 2
98 1 13 LYS QB 1 18 TRP HD1 4.800 . 4.800 4.724 4.413 4.852 0.052 7 0 "[ . 1 . 2]" 2
99 1 13 LYS QB 1 18 TRP HE1 4.600 . 4.600 4.411 3.765 4.647 0.047 17 0 "[ . 1 . 2]" 2
100 1 15 CYS HA 1 26 CYS QB 5.310 . 5.310 4.697 4.249 5.044 . 0 0 "[ . 1 . 2]" 2
101 1 19 ASN HA 1 27 MET H 5.490 . 5.490 5.440 5.089 5.572 0.082 20 0 "[ . 1 . 2]" 2
102 1 19 ASN HA 1 29 ARG H 4.320 . 4.320 4.329 4.044 4.443 0.123 19 0 "[ . 1 . 2]" 2
103 1 19 ASN HA 1 29 ARG QG 5.090 . 5.090 3.284 1.760 4.720 0.040 16 0 "[ . 1 . 2]" 2
104 1 19 ASN QB 1 26 CYS QB 3.970 . 3.970 1.978 1.600 2.469 0.200 19 0 "[ . 1 . 2]" 2
105 1 19 ASN QB 1 27 MET H 5.070 . 5.070 4.174 3.543 4.752 . 0 0 "[ . 1 . 2]" 2
106 1 19 ASN HD21 1 26 CYS HA 5.980 . 5.980 4.533 3.257 5.996 0.016 4 0 "[ . 1 . 2]" 2
107 1 19 ASN HD21 1 28 PRO HA 5.980 . 5.980 5.623 4.777 6.081 0.101 4 0 "[ . 1 . 2]" 2
108 1 19 ASN HD22 1 26 CYS HB2 5.160 . 5.160 5.109 4.677 5.253 0.093 1 0 "[ . 1 . 2]" 2
109 1 19 ASN HD22 1 26 CYS HB3 5.160 . 5.160 3.910 3.198 4.573 . 0 0 "[ . 1 . 2]" 2
110 1 19 ASN HD22 1 28 PRO HA 5.570 . 5.570 5.088 4.653 5.531 . 0 0 "[ . 1 . 2]" 2
111 1 19 ASN HD22 1 28 PRO QG 6.540 . 6.540 6.270 5.730 6.592 0.052 11 0 "[ . 1 . 2]" 2
112 1 19 ASN HD22 1 29 ARG H 5.430 . 5.430 3.530 3.023 4.013 . 0 0 "[ . 1 . 2]" 2
113 1 20 ALA H 1 27 MET H 4.430 . 4.430 3.211 2.752 4.079 . 0 0 "[ . 1 . 2]" 2
114 1 20 ALA MB 1 26 CYS HA 5.430 . 5.430 4.262 4.061 4.458 . 0 0 "[ . 1 . 2]" 2
115 1 20 ALA MB 1 27 MET H 4.190 . 4.190 3.256 3.086 3.398 . 0 0 "[ . 1 . 2]" 2
116 1 20 ALA MB 1 27 MET HB2 5.480 . 5.480 4.863 4.698 5.096 . 0 0 "[ . 1 . 2]" 2
117 1 20 ALA MB 1 27 MET HB3 5.480 . 5.480 5.318 5.039 5.525 0.045 15 0 "[ . 1 . 2]" 2
118 1 20 ALA MB 1 27 MET QG 5.750 . 5.750 5.833 5.712 5.930 0.180 19 0 "[ . 1 . 2]" 2
119 1 20 ALA MB 1 29 ARG H 5.310 . 5.310 3.439 3.080 4.220 . 0 0 "[ . 1 . 2]" 2
120 1 20 ALA MB 1 29 ARG HA 4.270 . 4.270 2.058 1.750 3.784 0.050 19 0 "[ . 1 . 2]" 2
121 1 20 ALA MB 1 29 ARG QD 4.660 . 4.660 4.486 1.813 4.793 0.133 18 0 "[ . 1 . 2]" 2
122 1 21 CYS H 1 27 MET H 5.310 . 5.310 4.811 4.628 5.008 . 0 0 "[ . 1 . 2]" 2
123 1 21 CYS HA 1 27 MET H 4.000 . 4.000 3.534 3.303 3.844 . 0 0 "[ . 1 . 2]" 2
124 1 21 CYS QB 1 26 CYS HA 4.820 . 4.820 3.832 3.580 4.108 . 0 0 "[ . 1 . 2]" 2
125 1 22 ALA H 1 27 MET H 4.350 . 4.350 3.130 2.863 3.445 . 0 0 "[ . 1 . 2]" 2
126 1 22 ALA H 1 27 MET QG 5.430 . 5.430 4.867 4.192 5.354 . 0 0 "[ . 1 . 2]" 2
127 1 22 ALA MB 1 27 MET H 4.870 . 4.870 3.522 3.428 3.756 . 0 0 "[ . 1 . 2]" 2
128 1 22 ALA MB 1 27 MET HA 5.260 . 5.260 5.368 5.300 5.410 0.150 5 0 "[ . 1 . 2]" 2
129 1 22 ALA MB 1 27 MET HB2 4.080 . 4.080 3.198 2.917 3.434 . 0 0 "[ . 1 . 2]" 2
130 1 22 ALA MB 1 27 MET HB3 4.080 . 4.080 4.119 3.834 4.212 0.132 20 0 "[ . 1 . 2]" 2
131 1 22 ALA MB 1 27 MET QG 4.870 . 4.870 4.669 4.360 4.898 0.028 5 0 "[ . 1 . 2]" 2
132 1 22 ALA MB 1 28 PRO QB 3.830 . 3.830 3.442 3.304 3.698 . 0 0 "[ . 1 . 2]" 2
133 1 23 LEU MD2 1 28 PRO QB 4.070 . 4.070 4.131 3.773 4.218 0.148 7 0 "[ . 1 . 2]" 2
134 1 23 LEU MD1 1 28 PRO QB 4.460 . 4.460 4.433 3.835 4.592 0.132 17 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 208
_Distance_constraint_stats_list.Viol_count 518
_Distance_constraint_stats_list.Viol_total 478.902
_Distance_constraint_stats_list.Viol_max 0.196
_Distance_constraint_stats_list.Viol_rms 0.0194
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0462
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 LYS 4.520 0.173 10 0 "[ . 1 . 2]"
1 4 LEU 5.799 0.165 14 0 "[ . 1 . 2]"
1 5 THR 4.881 0.173 10 0 "[ . 1 . 2]"
1 6 PHE 0.072 0.027 5 0 "[ . 1 . 2]"
1 7 TRP 7.173 0.106 2 0 "[ . 1 . 2]"
1 8 LYS 1.240 0.086 17 0 "[ . 1 . 2]"
1 9 CYS 1.034 0.086 17 0 "[ . 1 . 2]"
1 10 LYS 0.387 0.070 10 0 "[ . 1 . 2]"
1 11 ASN 3.415 0.196 13 0 "[ . 1 . 2]"
1 12 LYS 2.598 0.173 10 0 "[ . 1 . 2]"
1 13 LYS 0.351 0.088 20 0 "[ . 1 . 2]"
1 14 GLU 2.109 0.196 13 0 "[ . 1 . 2]"
1 15 CYS 2.420 0.131 20 0 "[ . 1 . 2]"
1 16 CYS 0.960 0.133 14 0 "[ . 1 . 2]"
1 17 GLY 0.159 0.023 14 0 "[ . 1 . 2]"
1 18 TRP 2.098 0.133 14 0 "[ . 1 . 2]"
1 19 ASN 0.807 0.125 3 0 "[ . 1 . 2]"
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.167 0.069 15 0 "[ . 1 . 2]"
1 22 ALA 0.901 0.073 14 0 "[ . 1 . 2]"
1 23 LEU 0.068 0.025 20 0 "[ . 1 . 2]"
1 24 GLY 0.053 0.025 20 0 "[ . 1 . 2]"
1 25 ILE 2.365 0.129 20 0 "[ . 1 . 2]"
1 26 CYS 0.320 0.053 20 0 "[ . 1 . 2]"
1 27 MET 1.352 0.129 20 0 "[ . 1 . 2]"
1 28 PRO 1.320 0.118 10 0 "[ . 1 . 2]"
1 29 ARG 1.320 0.118 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 5 THR H 1 7 TRP H 5.280 . 5.280 4.251 4.104 4.541 . 0 0 "[ . 1 . 2]" 3
2 1 11 ASN H 1 13 LYS H 5.520 . 5.520 5.138 4.678 5.522 0.002 10 0 "[ . 1 . 2]" 3
3 1 12 LYS H 1 14 GLU H 4.790 . 4.790 4.201 3.848 4.551 . 0 0 "[ . 1 . 2]" 3
4 1 13 LYS H 1 15 CYS H 4.810 . 4.810 4.645 4.360 4.829 0.019 7 0 "[ . 1 . 2]" 3
5 1 23 LEU H 1 25 ILE H 4.630 . 4.630 3.280 3.056 3.449 . 0 0 "[ . 1 . 2]" 3
6 1 4 LEU H 1 7 TRP H 5.450 . 5.450 4.407 4.223 4.619 . 0 0 "[ . 1 . 2]" 3
7 1 22 ALA H 1 25 ILE H 3.670 . 3.670 3.308 2.995 3.612 . 0 0 "[ . 1 . 2]" 3
8 1 22 ALA H 1 26 CYS H 5.250 . 5.250 5.027 4.848 5.247 . 0 0 "[ . 1 . 2]" 3
9 1 3 LYS HA 1 5 THR H 6.440 . 6.440 6.503 6.443 6.613 0.173 10 0 "[ . 1 . 2]" 3
10 1 7 TRP HA 1 9 CYS H 5.910 . 5.910 5.494 5.395 5.592 . 0 0 "[ . 1 . 2]" 3
11 1 12 LYS HA 1 14 GLU H 4.400 . 4.400 3.692 3.490 3.922 . 0 0 "[ . 1 . 2]" 3
12 1 16 CYS HA 1 18 TRP H 4.990 . 4.990 4.821 4.063 5.123 0.133 14 0 "[ . 1 . 2]" 3
13 1 22 ALA HA 1 24 GLY H 4.110 . 4.110 3.996 3.921 4.077 . 0 0 "[ . 1 . 2]" 3
14 1 23 LEU HA 1 25 ILE H 4.650 . 4.650 4.149 4.078 4.211 . 0 0 "[ . 1 . 2]" 3
15 1 11 ASN HA 1 14 GLU H 5.250 . 5.250 4.897 4.571 5.291 0.041 1 0 "[ . 1 . 2]" 3
16 1 12 LYS HA 1 15 CYS H 4.220 . 4.220 4.239 3.987 4.351 0.131 20 0 "[ . 1 . 2]" 3
17 1 22 ALA HA 1 25 ILE H 4.880 . 4.880 4.911 4.866 4.953 0.073 14 0 "[ . 1 . 2]" 3
18 1 3 LYS H 1 7 TRP QB 5.760 . 5.760 4.619 4.556 4.689 . 0 0 "[ . 1 . 2]" 3
19 1 3 LYS HA 1 7 TRP HB2 4.950 . 4.950 4.235 3.989 4.379 . 0 0 "[ . 1 . 2]" 3
20 1 3 LYS HA 1 7 TRP HB3 4.950 . 4.950 4.102 3.917 4.250 . 0 0 "[ . 1 . 2]" 3
21 1 3 LYS HA 1 7 TRP HE3 3.700 . 3.700 3.050 2.677 3.350 . 0 0 "[ . 1 . 2]" 3
22 1 3 LYS HA 1 7 TRP HH2 5.520 . 5.520 5.261 5.040 5.548 0.028 10 0 "[ . 1 . 2]" 3
23 1 3 LYS HB2 1 7 TRP H 4.510 . 4.510 4.593 4.569 4.616 0.106 2 0 "[ . 1 . 2]" 3
24 1 3 LYS HB3 1 7 TRP H 5.030 . 5.030 4.393 4.265 4.643 . 0 0 "[ . 1 . 2]" 3
25 1 3 LYS HB2 1 7 TRP HB2 3.880 . 3.880 2.528 2.421 2.605 . 0 0 "[ . 1 . 2]" 3
26 1 3 LYS HB2 1 7 TRP HB3 3.880 . 3.880 2.908 2.712 3.143 . 0 0 "[ . 1 . 2]" 3
27 1 3 LYS HB3 1 7 TRP HB2 4.240 . 4.240 2.115 2.011 2.382 . 0 0 "[ . 1 . 2]" 3
28 1 3 LYS HB3 1 7 TRP HB3 4.240 . 4.240 1.792 1.750 1.887 0.050 12 0 "[ . 1 . 2]" 3
29 1 3 LYS HB2 1 7 TRP HE3 3.960 . 3.960 3.893 3.606 4.034 0.074 19 0 "[ . 1 . 2]" 3
30 1 3 LYS HB3 1 7 TRP HE3 4.070 . 4.070 2.244 1.921 2.378 . 0 0 "[ . 1 . 2]" 3
31 1 3 LYS HG2 1 7 TRP HB2 5.720 . 5.720 4.416 3.863 4.908 . 0 0 "[ . 1 . 2]" 3
32 1 3 LYS HG2 1 7 TRP HB3 5.720 . 5.720 3.443 2.666 4.203 . 0 0 "[ . 1 . 2]" 3
33 1 3 LYS HG3 1 7 TRP HB2 4.740 . 4.740 4.644 4.329 4.833 0.093 19 0 "[ . 1 . 2]" 3
34 1 3 LYS HG3 1 7 TRP HB3 4.740 . 4.740 4.104 3.790 4.425 . 0 0 "[ . 1 . 2]" 3
35 1 3 LYS HG2 1 7 TRP HE3 3.940 . 3.940 2.581 2.307 3.306 . 0 0 "[ . 1 . 2]" 3
36 1 3 LYS HG3 1 7 TRP HE3 3.940 . 3.940 3.947 3.585 4.016 0.076 9 0 "[ . 1 . 2]" 3
37 1 3 LYS QG 1 7 TRP HZ3 4.980 . 4.980 3.951 3.737 4.464 . 0 0 "[ . 1 . 2]" 3
38 1 4 LEU H 1 7 TRP HB2 4.950 . 4.950 2.781 2.557 2.932 . 0 0 "[ . 1 . 2]" 3
39 1 4 LEU H 1 7 TRP HB3 4.950 . 4.950 3.412 3.251 3.531 . 0 0 "[ . 1 . 2]" 3
40 1 4 LEU H 1 7 TRP HD1 4.350 . 4.350 3.605 3.433 3.861 . 0 0 "[ . 1 . 2]" 3
41 1 4 LEU H 1 7 TRP HE1 4.950 . 4.950 3.991 3.839 4.228 . 0 0 "[ . 1 . 2]" 3
42 1 4 LEU H 1 7 TRP HE3 4.220 . 4.220 3.424 3.025 3.554 . 0 0 "[ . 1 . 2]" 3
43 1 4 LEU H 1 7 TRP HZ2 5.230 . 5.230 4.716 4.512 4.926 . 0 0 "[ . 1 . 2]" 3
44 1 4 LEU HA 1 7 TRP HD1 5.110 . 5.110 5.082 4.977 5.170 0.060 19 0 "[ . 1 . 2]" 3
45 1 4 LEU HA 1 7 TRP HE1 5.510 . 5.510 5.376 5.305 5.447 . 0 0 "[ . 1 . 2]" 3
46 1 4 LEU QB 1 7 TRP H 5.560 . 5.560 4.278 4.122 4.399 . 0 0 "[ . 1 . 2]" 3
47 1 4 LEU HB2 1 7 TRP HD1 3.760 . 3.760 2.829 2.700 3.170 . 0 0 "[ . 1 . 2]" 3
48 1 4 LEU HB3 1 7 TRP HD1 3.760 . 3.760 3.752 3.458 3.832 0.072 4 0 "[ . 1 . 2]" 3
49 1 4 LEU HB2 1 7 TRP HE1 5.040 . 5.040 2.382 2.275 2.599 . 0 0 "[ . 1 . 2]" 3
50 1 4 LEU HB3 1 7 TRP HE1 5.040 . 5.040 3.427 3.103 3.558 . 0 0 "[ . 1 . 2]" 3
51 1 4 LEU QB 1 7 TRP HE3 5.620 . 5.620 4.792 4.316 5.005 . 0 0 "[ . 1 . 2]" 3
52 1 4 LEU HB2 1 7 TRP HZ2 5.530 . 5.530 3.850 3.605 4.015 . 0 0 "[ . 1 . 2]" 3
53 1 4 LEU HB3 1 7 TRP HZ2 5.530 . 5.530 5.083 4.752 5.277 . 0 0 "[ . 1 . 2]" 3
54 1 4 LEU HG 1 7 TRP HE1 4.800 . 4.800 3.876 3.532 4.808 0.008 10 0 "[ . 1 . 2]" 3
55 1 4 LEU HG 1 7 TRP HZ2 5.410 . 5.410 4.067 3.481 5.356 . 0 0 "[ . 1 . 2]" 3
56 1 4 LEU MD1 1 7 TRP HD1 5.290 . 5.290 5.292 4.962 5.394 0.104 17 0 "[ . 1 . 2]" 3
57 1 4 LEU MD2 1 7 TRP HD1 5.090 . 5.090 4.230 4.008 4.734 . 0 0 "[ . 1 . 2]" 3
58 1 4 LEU MD1 1 7 TRP HE1 4.860 . 4.860 4.732 4.363 4.834 . 0 0 "[ . 1 . 2]" 3
59 1 4 LEU MD2 1 7 TRP HE1 6.000 . 6.000 3.218 2.623 3.933 . 0 0 "[ . 1 . 2]" 3
60 1 4 LEU QD 1 7 TRP HE3 4.860 . 4.860 3.738 3.476 4.219 . 0 0 "[ . 1 . 2]" 3
61 1 4 LEU MD1 1 7 TRP HZ2 4.940 . 4.940 4.811 4.049 5.010 0.070 3 0 "[ . 1 . 2]" 3
62 1 4 LEU MD2 1 7 TRP HZ2 4.940 . 4.940 2.724 2.275 3.209 . 0 0 "[ . 1 . 2]" 3
63 1 4 LEU MD1 1 7 TRP HZ3 6.190 . 6.190 5.894 4.503 6.281 0.091 14 0 "[ . 1 . 2]" 3
64 1 4 LEU MD2 1 7 TRP HZ3 5.690 . 5.690 3.906 3.567 4.707 . 0 0 "[ . 1 . 2]" 3
65 1 4 LEU MD2 1 7 TRP HH2 4.510 . 4.510 3.310 3.207 3.601 . 0 0 "[ . 1 . 2]" 3
66 1 5 THR H 1 7 TRP HE1 5.340 . 5.340 4.149 3.742 4.684 . 0 0 "[ . 1 . 2]" 3
67 1 5 THR MG 1 7 TRP H 4.910 . 4.910 4.857 4.302 4.991 0.081 5 0 "[ . 1 . 2]" 3
68 1 10 LYS H 1 14 GLU QB 4.680 . 4.680 3.455 2.657 4.649 . 0 0 "[ . 1 . 2]" 3
69 1 10 LYS H 1 14 GLU HG2 4.830 . 4.830 3.182 2.440 4.049 . 0 0 "[ . 1 . 2]" 3
70 1 10 LYS H 1 14 GLU HG3 4.830 . 4.830 4.202 3.822 4.831 0.001 16 0 "[ . 1 . 2]" 3
71 1 11 ASN H 1 14 GLU HA 5.790 . 5.790 5.321 4.616 5.918 0.128 19 0 "[ . 1 . 2]" 3
72 1 11 ASN H 1 14 GLU QB 4.100 . 4.100 2.779 2.156 3.818 . 0 0 "[ . 1 . 2]" 3
73 1 11 ASN H 1 14 GLU HG2 4.590 . 4.590 3.307 1.904 4.653 0.063 7 0 "[ . 1 . 2]" 3
74 1 11 ASN H 1 14 GLU HG3 4.590 . 4.590 4.328 2.937 4.786 0.196 13 0 "[ . 1 . 2]" 3
75 1 11 ASN QB 1 13 LYS H 4.410 . 4.410 3.273 2.801 4.008 . 0 0 "[ . 1 . 2]" 3
76 1 11 ASN QB 1 14 GLU H 4.550 . 4.550 3.768 2.514 4.381 . 0 0 "[ . 1 . 2]" 3
77 1 11 ASN HD21 1 13 LYS H 5.780 . 5.780 3.112 2.066 5.470 . 0 0 "[ . 1 . 2]" 3
78 1 11 ASN HD22 1 13 LYS H 5.560 . 5.560 3.366 2.410 4.740 . 0 0 "[ . 1 . 2]" 3
79 1 11 ASN HD21 1 14 GLU QB 5.670 . 5.670 3.305 2.033 4.880 . 0 0 "[ . 1 . 2]" 3
80 1 11 ASN HD22 1 14 GLU QB 5.420 . 5.420 3.280 2.111 5.443 0.023 15 0 "[ . 1 . 2]" 3
81 1 11 ASN HD21 1 14 GLU QG 5.360 . 5.360 4.764 3.923 5.393 0.033 3 0 "[ . 1 . 2]" 3
82 1 11 ASN HD22 1 14 GLU QG 5.250 . 5.250 4.687 3.837 5.390 0.140 19 0 "[ . 1 . 2]" 3
83 1 12 LYS QG 1 14 GLU H 5.140 . 5.140 4.430 4.107 5.158 0.018 4 0 "[ . 1 . 2]" 3
84 1 12 LYS QG 1 15 CYS H 5.530 . 5.530 5.327 4.788 5.603 0.073 6 0 "[ . 1 . 2]" 3
85 1 13 LYS QB 1 15 CYS H 4.990 . 4.990 4.957 4.756 5.078 0.088 20 0 "[ . 1 . 2]" 3
86 1 15 CYS H 1 18 TRP HA 5.810 . 5.810 5.132 4.355 5.492 . 0 0 "[ . 1 . 2]" 3
87 1 15 CYS H 1 18 TRP HD1 5.580 . 5.580 5.476 4.645 5.668 0.088 5 0 "[ . 1 . 2]" 3
88 1 20 ALA MB 1 22 ALA H 4.480 . 4.480 4.014 3.635 4.388 . 0 0 "[ . 1 . 2]" 3
89 1 22 ALA H 1 25 ILE HB 5.250 . 5.250 5.097 4.899 5.280 0.030 1 0 "[ . 1 . 2]" 3
90 1 22 ALA H 1 25 ILE QG 5.280 . 5.280 4.598 4.216 4.930 . 0 0 "[ . 1 . 2]" 3
91 1 22 ALA H 1 26 CYS HA 4.280 . 4.280 3.263 2.956 3.526 . 0 0 "[ . 1 . 2]" 3
92 1 22 ALA MB 1 25 ILE H 4.570 . 4.570 4.333 4.167 4.450 . 0 0 "[ . 1 . 2]" 3
93 1 22 ALA MB 1 26 CYS HA 5.470 . 5.470 4.593 4.289 4.793 . 0 0 "[ . 1 . 2]" 3
94 1 23 LEU QB 1 25 ILE H 4.910 . 4.910 3.543 3.416 3.711 . 0 0 "[ . 1 . 2]" 3
95 1 23 LEU MD1 1 27 MET H 5.900 . 5.900 5.492 3.666 5.901 0.001 12 0 "[ . 1 . 2]" 3
96 1 25 ILE H 1 27 MET QG 5.560 . 5.560 4.716 3.969 5.277 . 0 0 "[ . 1 . 2]" 3
97 1 25 ILE HB 1 27 MET QG 4.930 . 4.930 3.016 2.381 3.337 . 0 0 "[ . 1 . 2]" 3
98 1 25 ILE QG 1 27 MET HG2 4.930 . 4.930 4.268 3.769 4.557 . 0 0 "[ . 1 . 2]" 3
99 1 25 ILE QG 1 27 MET HG3 6.270 . 6.270 3.582 3.133 4.142 . 0 0 "[ . 1 . 2]" 3
100 1 25 ILE MG 1 27 MET HG2 4.770 . 4.770 4.797 4.501 4.899 0.129 20 0 "[ . 1 . 2]" 3
101 1 25 ILE MG 1 27 MET HG3 4.770 . 4.770 4.600 3.885 4.842 0.072 7 0 "[ . 1 . 2]" 3
102 1 25 ILE MD 1 27 MET HG2 4.920 . 4.920 4.157 3.582 4.787 . 0 0 "[ . 1 . 2]" 3
103 1 25 ILE MD 1 27 MET HG3 4.920 . 4.920 3.405 2.881 4.032 . 0 0 "[ . 1 . 2]" 3
104 1 2 CYS H 1 3 LYS H 5.620 . 5.620 4.461 3.832 4.714 . 0 0 "[ . 1 . 2]" 3
105 1 3 LYS H 1 4 LEU H 5.210 . 5.210 4.484 4.415 4.553 . 0 0 "[ . 1 . 2]" 3
106 1 4 LEU H 1 5 THR H 4.330 . 4.330 4.099 3.880 4.339 0.009 19 0 "[ . 1 . 2]" 3
107 1 5 THR H 1 6 PHE H 4.090 . 4.090 2.965 2.829 3.245 . 0 0 "[ . 1 . 2]" 3
108 1 6 PHE H 1 7 TRP H 3.700 . 3.700 3.351 3.290 3.445 . 0 0 "[ . 1 . 2]" 3
109 1 8 LYS H 1 9 CYS H 4.270 . 4.270 4.311 4.272 4.341 0.071 10 0 "[ . 1 . 2]" 3
110 1 9 CYS H 1 10 LYS H 4.690 . 4.690 4.562 4.511 4.591 . 0 0 "[ . 1 . 2]" 3
111 1 10 LYS H 1 11 ASN H 2.950 . 2.950 2.156 1.915 2.377 . 0 0 "[ . 1 . 2]" 3
112 1 11 ASN H 1 12 LYS H 4.480 . 4.480 4.496 4.346 4.555 0.075 16 0 "[ . 1 . 2]" 3
113 1 12 LYS H 1 13 LYS H 3.840 . 3.840 2.728 2.360 2.965 . 0 0 "[ . 1 . 2]" 3
114 1 13 LYS H 1 14 GLU H 4.430 . 4.430 2.720 2.473 2.921 . 0 0 "[ . 1 . 2]" 3
115 1 14 GLU H 1 15 CYS H 3.220 . 3.220 2.426 2.217 2.733 . 0 0 "[ . 1 . 2]" 3
116 1 15 CYS H 1 16 CYS H 5.450 . 5.450 4.626 4.536 4.712 . 0 0 "[ . 1 . 2]" 3
117 1 16 CYS H 1 17 GLY H 5.470 . 5.470 3.464 2.855 4.694 . 0 0 "[ . 1 . 2]" 3
118 1 17 GLY H 1 18 TRP H 4.420 . 4.420 3.876 2.509 4.336 . 0 0 "[ . 1 . 2]" 3
119 1 18 TRP H 1 19 ASN H 4.130 . 4.130 4.124 3.788 4.255 0.125 3 0 "[ . 1 . 2]" 3
120 1 21 CYS H 1 22 ALA H 4.280 . 4.280 4.165 3.982 4.349 0.069 15 0 "[ . 1 . 2]" 3
121 1 22 ALA H 1 23 LEU H 4.540 . 4.540 2.761 2.490 3.066 . 0 0 "[ . 1 . 2]" 3
122 1 23 LEU H 1 24 GLY H 3.610 . 3.610 3.547 3.431 3.635 0.025 20 0 "[ . 1 . 2]" 3
123 1 24 GLY H 1 25 ILE H 3.610 . 3.610 2.647 2.589 2.705 . 0 0 "[ . 1 . 2]" 3
124 1 25 ILE H 1 26 CYS H 4.570 . 4.570 4.404 4.376 4.425 . 0 0 "[ . 1 . 2]" 3
125 1 26 CYS H 1 27 MET H 4.580 . 4.580 4.480 4.378 4.593 0.013 17 0 "[ . 1 . 2]" 3
126 1 2 CYS HA 1 3 LYS H 3.630 . 3.630 2.423 2.229 2.758 . 0 0 "[ . 1 . 2]" 3
127 1 3 LYS HA 1 4 LEU H 3.070 . 3.070 2.559 2.422 2.692 . 0 0 "[ . 1 . 2]" 3
128 1 4 LEU HA 1 5 THR H 3.400 . 3.400 3.104 2.849 3.253 . 0 0 "[ . 1 . 2]" 3
129 1 5 THR HA 1 6 PHE H 3.620 . 3.620 3.581 3.566 3.593 . 0 0 "[ . 1 . 2]" 3
130 1 7 TRP HA 1 8 LYS H 3.150 . 3.150 2.238 2.192 2.313 . 0 0 "[ . 1 . 2]" 3
131 1 8 LYS HA 1 9 CYS H 3.310 . 3.310 2.245 2.228 2.267 . 0 0 "[ . 1 . 2]" 3
132 1 9 CYS HA 1 10 LYS H 4.050 . 4.050 2.413 2.286 2.590 . 0 0 "[ . 1 . 2]" 3
133 1 10 LYS HA 1 11 ASN H 3.820 . 3.820 3.567 3.506 3.604 . 0 0 "[ . 1 . 2]" 3
134 1 11 ASN HA 1 12 LYS H 2.920 . 2.920 2.392 2.245 2.709 . 0 0 "[ . 1 . 2]" 3
135 1 13 LYS HA 1 14 GLU H 4.420 . 4.420 3.315 3.188 3.452 . 0 0 "[ . 1 . 2]" 3
136 1 14 GLU HA 1 15 CYS H 4.020 . 4.020 3.484 3.251 3.568 . 0 0 "[ . 1 . 2]" 3
137 1 15 CYS HA 1 16 CYS H 3.880 . 3.880 2.282 2.219 2.379 . 0 0 "[ . 1 . 2]" 3
138 1 16 CYS HA 1 17 GLY H 3.580 . 3.580 3.204 2.231 3.603 0.023 14 0 "[ . 1 . 2]" 3
139 1 18 TRP HA 1 19 ASN H 4.810 . 4.810 2.260 2.186 2.443 . 0 0 "[ . 1 . 2]" 3
140 1 19 ASN HA 1 20 ALA H 3.590 . 3.590 2.610 2.227 2.987 . 0 0 "[ . 1 . 2]" 3
141 1 20 ALA HA 1 21 CYS H 3.450 . 3.450 2.203 2.184 2.223 . 0 0 "[ . 1 . 2]" 3
142 1 21 CYS HA 1 22 ALA H 3.030 . 3.030 2.305 2.219 2.401 . 0 0 "[ . 1 . 2]" 3
143 1 22 ALA HA 1 23 LEU H 3.580 . 3.580 3.565 3.538 3.585 0.005 6 0 "[ . 1 . 2]" 3
144 1 23 LEU HA 1 24 GLY H 3.650 . 3.650 2.744 2.701 2.783 . 0 0 "[ . 1 . 2]" 3
145 1 25 ILE HA 1 26 CYS H 2.980 . 2.980 2.620 2.551 2.676 . 0 0 "[ . 1 . 2]" 3
146 1 26 CYS HA 1 27 MET H 2.980 . 2.980 2.278 2.236 2.353 . 0 0 "[ . 1 . 2]" 3
147 1 28 PRO HA 1 29 ARG H 3.490 . 3.490 2.475 2.288 2.760 . 0 0 "[ . 1 . 2]" 3
148 1 2 CYS QB 1 3 LYS H 3.910 . 3.910 2.886 2.067 3.908 . 0 0 "[ . 1 . 2]" 3
149 1 3 LYS QB 1 4 LEU H 4.860 . 4.860 2.280 2.065 2.481 . 0 0 "[ . 1 . 2]" 3
150 1 4 LEU HB2 1 5 THR H 3.520 . 3.520 2.767 2.516 3.272 . 0 0 "[ . 1 . 2]" 3
151 1 4 LEU HB3 1 5 THR H 3.520 . 3.520 1.744 1.706 1.792 0.094 14 0 "[ . 1 . 2]" 3
152 1 5 THR HB 1 6 PHE H 4.090 . 4.090 1.952 1.808 2.142 . 0 0 "[ . 1 . 2]" 3
153 1 6 PHE HB2 1 7 TRP H 4.800 . 4.800 4.358 4.194 4.484 . 0 0 "[ . 1 . 2]" 3
154 1 6 PHE HB3 1 7 TRP H 4.800 . 4.800 4.316 4.255 4.480 . 0 0 "[ . 1 . 2]" 3
155 1 7 TRP HB2 1 8 LYS H 4.520 . 4.520 4.449 4.350 4.529 0.009 7 0 "[ . 1 . 2]" 3
156 1 7 TRP HB3 1 8 LYS H 4.520 . 4.520 3.711 3.431 4.044 . 0 0 "[ . 1 . 2]" 3
157 1 8 LYS HB2 1 9 CYS H 4.730 . 4.730 4.516 3.949 4.681 . 0 0 "[ . 1 . 2]" 3
158 1 8 LYS HB3 1 9 CYS H 4.730 . 4.730 4.230 3.950 4.579 . 0 0 "[ . 1 . 2]" 3
159 1 10 LYS HB2 1 11 ASN H 4.060 . 4.060 3.223 2.077 4.020 . 0 0 "[ . 1 . 2]" 3
160 1 10 LYS HB3 1 11 ASN H 4.060 . 4.060 3.118 2.298 4.089 0.029 19 0 "[ . 1 . 2]" 3
161 1 11 ASN QB 1 12 LYS H 3.520 . 3.520 3.013 2.078 3.620 0.100 19 0 "[ . 1 . 2]" 3
162 1 12 LYS QB 1 13 LYS H 4.960 . 4.960 3.244 2.264 3.730 . 0 0 "[ . 1 . 2]" 3
163 1 13 LYS QB 1 14 GLU H 3.840 . 3.840 3.504 3.294 3.871 0.031 15 0 "[ . 1 . 2]" 3
164 1 14 GLU QB 1 15 CYS H 4.260 . 4.260 3.283 2.670 3.943 . 0 0 "[ . 1 . 2]" 3
165 1 16 CYS HB2 1 17 GLY H 4.470 . 4.470 3.065 2.053 4.408 . 0 0 "[ . 1 . 2]" 3
166 1 16 CYS HB3 1 17 GLY H 4.470 . 4.470 2.978 2.266 3.617 . 0 0 "[ . 1 . 2]" 3
167 1 19 ASN HB2 1 20 ALA H 4.710 . 4.710 3.930 3.503 4.577 . 0 0 "[ . 1 . 2]" 3
168 1 19 ASN HB3 1 20 ALA H 4.710 . 4.710 2.973 1.965 3.994 . 0 0 "[ . 1 . 2]" 3
169 1 20 ALA MB 1 21 CYS H 3.660 . 3.660 3.245 3.114 3.347 . 0 0 "[ . 1 . 2]" 3
170 1 21 CYS HB2 1 22 ALA H 4.750 . 4.750 4.673 4.643 4.695 . 0 0 "[ . 1 . 2]" 3
171 1 21 CYS HB3 1 22 ALA H 4.750 . 4.750 4.330 4.143 4.423 . 0 0 "[ . 1 . 2]" 3
172 1 22 ALA MB 1 23 LEU H 3.650 . 3.650 2.029 1.917 2.158 . 0 0 "[ . 1 . 2]" 3
173 1 23 LEU QB 1 24 GLY H 5.180 . 5.180 3.931 3.897 3.966 . 0 0 "[ . 1 . 2]" 3
174 1 25 ILE HB 1 26 CYS H 3.580 . 3.580 2.510 2.392 2.731 . 0 0 "[ . 1 . 2]" 3
175 1 26 CYS HB2 1 27 MET H 4.730 . 4.730 4.509 4.301 4.644 . 0 0 "[ . 1 . 2]" 3
176 1 26 CYS HB3 1 27 MET H 4.730 . 4.730 3.747 3.502 3.981 . 0 0 "[ . 1 . 2]" 3
177 1 28 PRO QB 1 29 ARG H 4.100 . 4.100 3.939 3.780 4.039 . 0 0 "[ . 1 . 2]" 3
178 1 3 LYS HG2 1 4 LEU H 5.470 . 5.470 4.346 4.182 4.581 . 0 0 "[ . 1 . 2]" 3
179 1 3 LYS HG3 1 4 LEU H 5.470 . 5.470 4.838 4.555 5.005 . 0 0 "[ . 1 . 2]" 3
180 1 4 LEU HG 1 5 THR H 4.170 . 4.170 4.011 3.437 4.139 . 0 0 "[ . 1 . 2]" 3
181 1 5 THR MG 1 6 PHE H 3.650 . 3.650 3.443 2.550 3.677 0.027 5 0 "[ . 1 . 2]" 3
182 1 8 LYS QG 1 9 CYS H 4.880 . 4.880 3.886 3.311 4.686 . 0 0 "[ . 1 . 2]" 3
183 1 10 LYS HG2 1 11 ASN H 4.940 . 4.940 4.278 2.078 5.008 0.068 7 0 "[ . 1 . 2]" 3
184 1 10 LYS HG3 1 11 ASN H 4.940 . 4.940 4.281 1.956 5.010 0.070 10 0 "[ . 1 . 2]" 3
185 1 12 LYS QG 1 13 LYS H 4.440 . 4.440 2.633 1.854 4.170 . 0 0 "[ . 1 . 2]" 3
186 1 13 LYS QG 1 14 GLU H 5.340 . 5.340 4.332 2.621 4.774 . 0 0 "[ . 1 . 2]" 3
187 1 14 GLU HG2 1 15 CYS H 4.570 . 4.570 3.937 3.048 4.590 0.020 20 0 "[ . 1 . 2]" 3
188 1 14 GLU HG3 1 15 CYS H 4.570 . 4.570 3.487 2.246 4.678 0.108 8 0 "[ . 1 . 2]" 3
189 1 25 ILE HG12 1 26 CYS H 4.870 . 4.870 4.860 4.778 4.921 0.051 6 0 "[ . 1 . 2]" 3
190 1 25 ILE HG13 1 26 CYS H 4.870 . 4.870 4.649 4.495 4.828 . 0 0 "[ . 1 . 2]" 3
191 1 28 PRO HG2 1 29 ARG H 5.670 . 5.670 4.906 4.663 5.074 . 0 0 "[ . 1 . 2]" 3
192 1 28 PRO HG3 1 29 ARG H 5.670 . 5.670 5.734 5.623 5.788 0.118 10 0 "[ . 1 . 2]" 3
193 1 4 LEU MD1 1 5 THR H 4.170 . 4.170 3.634 2.864 4.232 0.062 16 0 "[ . 1 . 2]" 3
194 1 4 LEU MD2 1 5 THR H 4.170 . 4.170 4.224 3.930 4.335 0.165 14 0 "[ . 1 . 2]" 3
195 1 7 TRP HD1 1 8 LYS H 5.270 . 5.270 5.238 5.098 5.310 0.040 16 0 "[ . 1 . 2]" 3
196 1 8 LYS QD 1 9 CYS H 4.800 . 4.800 4.497 3.834 4.886 0.086 17 0 "[ . 1 . 2]" 3
197 1 11 ASN HD22 1 12 LYS H 5.410 . 5.410 4.853 3.705 5.460 0.050 13 0 "[ . 1 . 2]" 3
198 1 11 ASN HD21 1 12 LYS H 4.820 . 4.820 4.341 3.594 4.993 0.173 10 0 "[ . 1 . 2]" 3
199 1 25 ILE MD 1 26 CYS H 4.360 . 4.360 4.351 4.298 4.413 0.053 20 0 "[ . 1 . 2]" 3
200 1 28 PRO HD2 1 29 ARG H 5.380 . 5.380 4.766 4.454 5.031 . 0 0 "[ . 1 . 2]" 3
201 1 28 PRO HD3 1 29 ARG H 5.380 . 5.380 5.094 4.868 5.340 . 0 0 "[ . 1 . 2]" 3
202 1 1 GLY QA 1 2 CYS HA 6.050 . 6.050 4.038 4.013 4.136 . 0 0 "[ . 1 . 2]" 3
203 1 4 LEU HA 1 5 THR HA 5.900 . 5.900 4.466 4.420 4.507 . 0 0 "[ . 1 . 2]" 3
204 1 5 THR HA 1 6 PHE HA 4.910 . 4.910 4.691 4.655 4.732 . 0 0 "[ . 1 . 2]" 3
205 1 11 ASN HA 1 12 LYS HA 5.960 . 5.960 4.409 4.374 4.445 . 0 0 "[ . 1 . 2]" 3
206 1 16 CYS HA 1 17 GLY HA3 5.680 . 5.680 5.143 4.494 5.401 . 0 0 "[ . 1 . 2]" 3
207 1 16 CYS HA 1 17 GLY HA2 5.960 . 5.960 4.656 4.506 4.757 . 0 0 "[ . 1 . 2]" 3
208 1 22 ALA HA 1 23 LEU HA 5.320 . 5.320 4.678 4.643 4.707 . 0 0 "[ . 1 . 2]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 73
_Distance_constraint_stats_list.Viol_count 168
_Distance_constraint_stats_list.Viol_total 204.274
_Distance_constraint_stats_list.Viol_max 0.163
_Distance_constraint_stats_list.Viol_rms 0.0227
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0070
_Distance_constraint_stats_list.Viol_average_violations_only 0.0608
_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 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 LEU 0.035 0.018 6 0 "[ . 1 . 2]"
1 5 THR 0.842 0.100 4 0 "[ . 1 . 2]"
1 6 PHE 0.036 0.036 17 0 "[ . 1 . 2]"
1 7 TRP 3.240 0.118 10 0 "[ . 1 . 2]"
1 8 LYS 1.353 0.163 1 0 "[ . 1 . 2]"
1 10 LYS 0.267 0.067 8 0 "[ . 1 . 2]"
1 11 ASN 0.513 0.089 19 0 "[ . 1 . 2]"
1 12 LYS 1.430 0.137 2 0 "[ . 1 . 2]"
1 13 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLU 0.733 0.136 20 0 "[ . 1 . 2]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TRP 0.140 0.084 5 0 "[ . 1 . 2]"
1 19 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 LEU 0.006 0.006 13 0 "[ . 1 . 2]"
1 25 ILE 1.486 0.102 2 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 MET 0.015 0.015 7 0 "[ . 1 . 2]"
1 29 ARG 0.117 0.108 17 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 THR H 1 5 THR HB 3.010 . 3.010 2.927 2.265 3.110 0.100 4 0 "[ . 1 . 2]" 4
2 1 7 TRP H 1 7 TRP HB2 3.510 . 3.510 2.293 2.254 2.365 . 0 0 "[ . 1 . 2]" 4
3 1 7 TRP H 1 7 TRP HB3 3.510 . 3.510 3.574 3.547 3.620 0.110 18 0 "[ . 1 . 2]" 4
4 1 8 LYS H 1 8 LYS HB2 3.720 . 3.720 2.430 1.998 3.644 . 0 0 "[ . 1 . 2]" 4
5 1 8 LYS H 1 8 LYS HB3 3.720 . 3.720 3.071 2.237 3.586 . 0 0 "[ . 1 . 2]" 4
6 1 10 LYS H 1 10 LYS HB2 3.710 . 3.710 2.630 2.128 3.744 0.034 6 0 "[ . 1 . 2]" 4
7 1 10 LYS H 1 10 LYS HB3 3.710 . 3.710 3.076 2.293 3.676 . 0 0 "[ . 1 . 2]" 4
8 1 11 ASN H 1 11 ASN QB 3.720 . 3.720 2.680 2.150 3.094 . 0 0 "[ . 1 . 2]" 4
9 1 12 LYS H 1 12 LYS HB2 3.430 . 3.430 3.191 2.286 3.567 0.137 2 0 "[ . 1 . 2]" 4
10 1 12 LYS H 1 12 LYS HB3 3.430 . 3.430 2.409 2.023 2.646 . 0 0 "[ . 1 . 2]" 4
11 1 13 LYS H 1 13 LYS QB 3.260 . 3.260 2.200 1.987 2.531 . 0 0 "[ . 1 . 2]" 4
12 1 14 GLU H 1 14 GLU QB 3.410 . 3.410 2.314 2.005 2.704 . 0 0 "[ . 1 . 2]" 4
13 1 15 CYS H 1 15 CYS HB2 3.690 . 3.690 2.682 2.127 3.619 . 0 0 "[ . 1 . 2]" 4
14 1 15 CYS H 1 15 CYS HB3 3.690 . 3.690 3.501 3.122 3.625 . 0 0 "[ . 1 . 2]" 4
15 1 18 TRP H 1 18 TRP HB3 4.030 . 4.030 3.600 3.346 3.753 . 0 0 "[ . 1 . 2]" 4
16 1 21 CYS H 1 21 CYS QB 3.810 . 3.810 2.162 2.097 2.216 . 0 0 "[ . 1 . 2]" 4
17 1 22 ALA H 1 22 ALA MB 3.360 . 3.360 2.214 2.126 2.330 . 0 0 "[ . 1 . 2]" 4
18 1 25 ILE H 1 25 ILE HB 3.600 . 3.600 3.417 3.219 3.582 . 0 0 "[ . 1 . 2]" 4
19 1 26 CYS H 1 26 CYS HB2 3.720 . 3.720 2.204 2.006 2.524 . 0 0 "[ . 1 . 2]" 4
20 1 26 CYS H 1 26 CYS HB3 3.720 . 3.720 3.490 3.300 3.600 . 0 0 "[ . 1 . 2]" 4
21 1 27 MET H 1 27 MET QB 3.880 . 3.880 2.561 2.481 2.625 . 0 0 "[ . 1 . 2]" 4
22 1 3 LYS H 1 3 LYS HG2 4.130 . 4.130 3.618 2.855 4.096 . 0 0 "[ . 1 . 2]" 4
23 1 3 LYS H 1 3 LYS HG3 4.130 . 4.130 2.598 2.215 3.052 . 0 0 "[ . 1 . 2]" 4
24 1 4 LEU H 1 4 LEU HG 4.210 . 4.210 4.040 3.893 4.228 0.018 6 0 "[ . 1 . 2]" 4
25 1 5 THR H 1 5 THR MG 3.690 . 3.690 3.532 3.368 3.735 0.045 16 0 "[ . 1 . 2]" 4
26 1 8 LYS H 1 8 LYS QG 3.850 . 3.850 3.260 1.876 4.013 0.163 1 0 "[ . 1 . 2]" 4
27 1 10 LYS H 1 10 LYS HG2 4.580 . 4.580 3.804 1.921 4.647 0.067 8 0 "[ . 1 . 2]" 4
28 1 10 LYS H 1 10 LYS HG3 4.580 . 4.580 3.747 2.325 4.567 . 0 0 "[ . 1 . 2]" 4
29 1 12 LYS H 1 12 LYS QG 3.950 . 3.950 2.703 1.854 3.947 . 0 0 "[ . 1 . 2]" 4
30 1 14 GLU H 1 14 GLU HG2 4.330 . 4.330 3.534 2.209 4.466 0.136 20 0 "[ . 1 . 2]" 4
31 1 14 GLU H 1 14 GLU HG3 4.330 . 4.330 3.573 2.321 4.444 0.114 16 0 "[ . 1 . 2]" 4
32 1 25 ILE H 1 25 ILE HG12 3.740 . 3.740 3.010 2.666 3.364 . 0 0 "[ . 1 . 2]" 4
33 1 25 ILE H 1 25 ILE HG13 3.740 . 3.740 2.453 2.375 2.513 . 0 0 "[ . 1 . 2]" 4
34 1 25 ILE H 1 25 ILE MG 4.010 . 4.010 3.883 3.764 3.966 . 0 0 "[ . 1 . 2]" 4
35 1 27 MET H 1 27 MET HG2 4.640 . 4.640 3.962 3.759 4.440 . 0 0 "[ . 1 . 2]" 4
36 1 27 MET H 1 27 MET HG3 4.640 . 4.640 4.247 3.398 4.655 0.015 7 0 "[ . 1 . 2]" 4
37 1 29 ARG H 1 29 ARG QG 4.360 . 4.360 2.745 1.792 4.266 0.008 9 0 "[ . 1 . 2]" 4
38 1 4 LEU H 1 4 LEU MD1 3.850 . 3.850 3.281 2.324 3.804 . 0 0 "[ . 1 . 2]" 4
39 1 4 LEU H 1 4 LEU MD2 3.850 . 3.850 2.225 1.847 3.435 . 0 0 "[ . 1 . 2]" 4
40 1 6 PHE H 1 6 PHE QD 3.750 . 3.750 3.149 2.729 3.577 . 0 0 "[ . 1 . 2]" 4
41 1 7 TRP H 1 7 TRP HD1 3.010 . 3.010 2.433 2.392 2.484 . 0 0 "[ . 1 . 2]" 4
42 1 7 TRP H 1 7 TRP HE1 4.910 . 4.910 4.986 4.950 5.028 0.118 10 0 "[ . 1 . 2]" 4
43 1 8 LYS H 1 8 LYS QD 3.790 . 3.790 3.355 2.065 3.919 0.129 16 0 "[ . 1 . 2]" 4
44 1 11 ASN H 1 11 ASN HD21 4.840 . 4.840 4.223 3.043 4.929 0.089 19 0 "[ . 1 . 2]" 4
45 1 12 LYS H 1 12 LYS QD 4.610 . 4.610 3.816 2.867 4.403 . 0 0 "[ . 1 . 2]" 4
46 1 18 TRP H 1 18 TRP HD1 4.710 . 4.710 3.909 3.395 4.766 0.056 5 0 "[ . 1 . 2]" 4
47 1 18 TRP H 1 18 TRP HE3 4.870 . 4.870 4.163 3.483 4.954 0.084 5 0 "[ . 1 . 2]" 4
48 1 23 LEU H 1 23 LEU MD1 4.210 . 4.210 2.357 1.931 3.513 . 0 0 "[ . 1 . 2]" 4
49 1 23 LEU H 1 23 LEU MD2 4.210 . 4.210 2.856 1.962 3.530 . 0 0 "[ . 1 . 2]" 4
50 1 25 ILE H 1 25 ILE MD 4.040 . 4.040 4.037 3.987 4.090 0.050 15 0 "[ . 1 . 2]" 4
51 1 29 ARG H 1 29 ARG QD 5.050 . 5.050 3.441 1.890 5.158 0.108 17 0 "[ . 1 . 2]" 4
52 1 5 THR HA 1 5 THR MG 3.320 . 3.320 2.088 1.915 2.541 . 0 0 "[ . 1 . 2]" 4
53 1 10 LYS HA 1 10 LYS HG2 4.240 . 4.240 2.978 2.102 3.986 . 0 0 "[ . 1 . 2]" 4
54 1 10 LYS HA 1 10 LYS HG3 4.240 . 4.240 2.958 2.172 3.900 . 0 0 "[ . 1 . 2]" 4
55 1 25 ILE HA 1 25 ILE MG 3.320 . 3.320 2.134 2.034 2.181 . 0 0 "[ . 1 . 2]" 4
56 1 29 ARG HA 1 29 ARG QG 3.810 . 3.810 2.894 1.982 3.412 . 0 0 "[ . 1 . 2]" 4
57 1 4 LEU HA 1 4 LEU MD1 3.990 . 3.990 1.873 1.803 1.940 . 0 0 "[ . 1 . 2]" 4
58 1 4 LEU HA 1 4 LEU MD2 3.990 . 3.990 3.038 2.411 3.781 . 0 0 "[ . 1 . 2]" 4
59 1 6 PHE HA 1 6 PHE QD 2.970 . 2.970 2.212 1.764 2.652 0.036 17 0 "[ . 1 . 2]" 4
60 1 7 TRP HA 1 7 TRP HD1 3.140 . 3.140 3.127 2.944 3.203 0.063 15 0 "[ . 1 . 2]" 4
61 1 11 ASN HA 1 11 ASN HD21 4.540 . 4.540 4.313 3.464 4.610 0.070 16 0 "[ . 1 . 2]" 4
62 1 11 ASN HA 1 11 ASN HD22 5.200 . 5.200 4.977 3.991 5.285 0.085 1 0 "[ . 1 . 2]" 4
63 1 18 TRP HA 1 18 TRP HD1 3.340 . 3.340 1.973 1.812 2.262 . 0 0 "[ . 1 . 2]" 4
64 1 19 ASN HA 1 19 ASN HD21 4.840 . 4.840 3.167 1.802 4.290 . 0 0 "[ . 1 . 2]" 4
65 1 19 ASN HA 1 19 ASN HD22 4.790 . 4.790 3.840 3.298 4.326 . 0 0 "[ . 1 . 2]" 4
66 1 23 LEU HA 1 23 LEU MD1 4.120 . 4.120 2.440 1.794 3.926 0.006 13 0 "[ . 1 . 2]" 4
67 1 23 LEU HA 1 23 LEU MD2 4.120 . 4.120 3.419 2.128 3.809 . 0 0 "[ . 1 . 2]" 4
68 1 25 ILE HA 1 25 ILE MD 3.940 . 3.940 4.004 3.952 4.042 0.102 2 0 "[ . 1 . 2]" 4
69 1 29 ARG HA 1 29 ARG QD 4.310 . 4.310 3.639 2.170 4.023 . 0 0 "[ . 1 . 2]" 4
70 1 11 ASN QB 1 11 ASN HD21 3.100 . 3.100 2.243 2.187 2.350 . 0 0 "[ . 1 . 2]" 4
71 1 11 ASN QB 1 11 ASN HD22 3.420 . 3.420 3.295 3.263 3.337 . 0 0 "[ . 1 . 2]" 4
72 1 19 ASN HB3 1 19 ASN HD22 4.270 . 4.270 3.771 3.497 4.068 . 0 0 "[ . 1 . 2]" 4
73 1 19 ASN HB2 1 19 ASN HD22 4.270 . 4.270 3.856 3.517 4.131 . 0 0 "[ . 1 . 2]" 4
stop_
save_
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