NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406242 |
1xj1   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1xj1
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 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
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 7 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 14 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 39 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 47 CYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 7 CYS SG 1 22 CYS SG 2.020 . 2.120 2.030 2.029 2.031 . 0 0 "[ . 1 . 2 .]" 1
2 1 14 CYS SG 1 39 CYS SG 2.020 . 2.120 2.030 2.029 2.032 . 0 0 "[ . 1 . 2 .]" 1
3 1 21 CYS SG 1 47 CYS SG 2.020 . 2.120 2.030 2.029 2.031 . 0 0 "[ . 1 . 2 .]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 248
_Distance_constraint_stats_list.Viol_count 423
_Distance_constraint_stats_list.Viol_total 212.477
_Distance_constraint_stats_list.Viol_max 0.126
_Distance_constraint_stats_list.Viol_rms 0.0082
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0201
_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 7 CYS 2.363 0.084 1 0 "[ . 1 . 2 .]"
1 8 ILE 4.739 0.126 21 0 "[ . 1 . 2 .]"
1 9 GLY 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 10 HIS 0.007 0.003 20 0 "[ . 1 . 2 .]"
1 11 TYR 0.993 0.043 1 0 "[ . 1 . 2 .]"
1 12 GLN 0.124 0.018 1 0 "[ . 1 . 2 .]"
1 13 LYS 0.150 0.015 2 0 "[ . 1 . 2 .]"
1 14 CYS 0.038 0.017 25 0 "[ . 1 . 2 .]"
1 15 VAL 0.120 0.030 25 0 "[ . 1 . 2 .]"
1 16 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 17 ALA 0.041 0.011 13 0 "[ . 1 . 2 .]"
1 18 ASP 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 19 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 20 PRO 0.116 0.035 1 0 "[ . 1 . 2 .]"
1 21 CYS 0.027 0.016 3 0 "[ . 1 . 2 .]"
1 22 CYS 0.007 0.007 3 0 "[ . 1 . 2 .]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 24 LYS 0.005 0.003 20 0 "[ . 1 . 2 .]"
1 25 THR 0.024 0.010 19 0 "[ . 1 . 2 .]"
1 26 VAL 0.001 0.001 6 0 "[ . 1 . 2 .]"
1 27 ARG 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 28 TYR 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 31 SER 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 32 LYS 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 33 ASN 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 34 VAL 0.008 0.003 9 0 "[ . 1 . 2 .]"
1 35 ARG 0.001 0.001 10 0 "[ . 1 . 2 .]"
1 36 LYS 0.040 0.007 25 0 "[ . 1 . 2 .]"
1 37 PHE 0.290 0.015 1 0 "[ . 1 . 2 .]"
1 38 ILE 1.310 0.062 9 0 "[ . 1 . 2 .]"
1 39 CYS 0.006 0.004 24 0 "[ . 1 . 2 .]"
1 40 ASP 0.094 0.033 8 0 "[ . 1 . 2 .]"
1 41 ARG 0.457 0.091 8 0 "[ . 1 . 2 .]"
1 42 ASP 0.485 0.091 8 0 "[ . 1 . 2 .]"
1 43 GLY 0.004 0.004 22 0 "[ . 1 . 2 .]"
1 44 GLU 0.000 0.000 . 0 "[ . 1 . 2 .]"
1 45 GLY 0.025 0.005 10 0 "[ . 1 . 2 .]"
1 46 VAL 0.864 0.043 1 0 "[ . 1 . 2 .]"
1 47 CYS 0.274 0.018 5 0 "[ . 1 . 2 .]"
1 48 VAL 0.024 0.011 2 0 "[ . 1 . 2 .]"
1 49 PRO 0.291 0.035 20 0 "[ . 1 . 2 .]"
1 50 PHE 1.132 0.058 24 0 "[ . 1 . 2 .]"
1 51 ASP 0.053 0.020 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 7 CYS HA 1 20 PRO QD 4.000 . 4.700 4.235 3.605 4.735 0.035 1 0 "[ . 1 . 2 .]" 2
2 1 7 CYS HA 1 20 PRO QG 4.000 . 4.700 3.455 2.237 4.704 0.004 22 0 "[ . 1 . 2 .]" 2
3 1 7 CYS HA 1 8 ILE HB 4.000 . 4.700 4.042 4.002 4.063 . 0 0 "[ . 1 . 2 .]" 2
4 1 7 CYS HA 1 8 ILE MG 4.000 . 4.700 4.758 4.727 4.784 0.084 1 0 "[ . 1 . 2 .]" 2
5 1 7 CYS HA 1 8 ILE MD 4.000 . 4.700 4.733 4.721 4.754 0.054 19 0 "[ . 1 . 2 .]" 2
6 1 7 CYS HA 1 8 ILE H 2.500 . 3.000 2.128 2.099 2.192 . 0 0 "[ . 1 . 2 .]" 2
7 1 7 CYS QB 1 8 ILE H 3.000 . 3.700 3.224 2.772 3.559 . 0 0 "[ . 1 . 2 .]" 2
8 1 8 ILE H 1 21 CYS HA 3.000 . 3.700 2.812 2.161 3.347 . 0 0 "[ . 1 . 2 .]" 2
9 1 8 ILE H 1 22 CYS H 3.000 . 3.700 2.423 1.963 3.479 . 0 0 "[ . 1 . 2 .]" 2
10 1 8 ILE H 1 8 ILE QG 3.000 . 3.700 3.793 3.747 3.826 0.126 21 0 "[ . 1 . 2 .]" 2
11 1 8 ILE H 1 8 ILE MG 4.000 . 4.700 2.974 2.916 3.018 . 0 0 "[ . 1 . 2 .]" 2
12 1 8 ILE H 1 8 ILE MD 4.000 . 4.700 3.500 3.436 3.580 . 0 0 "[ . 1 . 2 .]" 2
13 1 8 ILE H 1 8 ILE HB 2.500 . 3.000 2.101 2.085 2.106 . 0 0 "[ . 1 . 2 .]" 2
14 1 8 ILE HA 1 8 ILE MG 3.000 . 3.700 3.051 3.041 3.072 . 0 0 "[ . 1 . 2 .]" 2
15 1 8 ILE HA 1 8 ILE MD 3.000 . 3.700 3.196 3.082 3.314 . 0 0 "[ . 1 . 2 .]" 2
16 1 8 ILE HA 1 9 GLY H 2.500 . 3.000 2.436 2.327 2.501 . 0 0 "[ . 1 . 2 .]" 2
17 1 8 ILE MG 1 9 GLY H 3.000 . 3.700 2.271 2.105 2.552 . 0 0 "[ . 1 . 2 .]" 2
18 1 9 GLY H 1 10 HIS H 4.000 . 4.700 2.810 1.989 3.342 . 0 0 "[ . 1 . 2 .]" 2
19 1 9 GLY QA 1 10 HIS H 2.500 . 3.000 2.367 2.178 2.783 . 0 0 "[ . 1 . 2 .]" 2
20 1 10 HIS HA 1 47 CYS QB 4.000 . 4.700 4.439 3.977 4.703 0.003 20 0 "[ . 1 . 2 .]" 2
21 1 10 HIS HA 1 11 TYR H 2.500 . 3.000 2.172 2.143 2.237 . 0 0 "[ . 1 . 2 .]" 2
22 1 10 HIS QB 1 11 TYR H 4.000 . 4.700 3.097 2.832 3.324 . 0 0 "[ . 1 . 2 .]" 2
23 1 11 TYR H 1 12 GLN H 2.500 . 3.300 2.919 2.772 3.148 . 0 0 "[ . 1 . 2 .]" 2
24 1 11 TYR H 1 47 CYS H 4.000 . 4.700 4.705 4.665 4.718 0.018 5 0 "[ . 1 . 2 .]" 2
25 1 11 TYR H 1 46 VAL QG 4.000 . 4.700 4.471 3.902 4.743 0.043 1 0 "[ . 1 . 2 .]" 2
26 1 11 TYR HA 1 46 VAL HB 3.500 . 4.200 3.453 2.919 4.210 0.010 25 0 "[ . 1 . 2 .]" 2
27 1 11 TYR HA 1 46 VAL QG 3.500 . 4.200 2.762 2.038 3.123 . 0 0 "[ . 1 . 2 .]" 2
28 1 11 TYR QB 1 46 VAL QG 4.000 . 4.700 3.299 2.527 3.891 . 0 0 "[ . 1 . 2 .]" 2
29 1 11 TYR QD 1 46 VAL QG 3.000 . 3.700 3.230 2.897 3.392 . 0 0 "[ . 1 . 2 .]" 2
30 1 11 TYR QD 1 48 VAL QG 3.000 . 3.700 2.745 2.384 3.416 . 0 0 "[ . 1 . 2 .]" 2
31 1 10 HIS QB 1 11 TYR QD 4.000 . 4.700 2.097 1.975 2.369 . 0 0 "[ . 1 . 2 .]" 2
32 1 11 TYR QD 1 46 VAL HB 4.000 . 4.700 4.697 4.443 4.721 0.021 16 0 "[ . 1 . 2 .]" 2
33 1 11 TYR QD 1 37 PHE QE 3.000 . 3.700 3.173 2.966 3.359 . 0 0 "[ . 1 . 2 .]" 2
34 1 10 HIS HD2 1 11 TYR QD 4.000 . 4.700 2.950 2.327 4.481 . 0 0 "[ . 1 . 2 .]" 2
35 1 11 TYR QE 1 46 VAL QG 4.000 . 4.700 4.465 4.204 4.712 0.012 25 0 "[ . 1 . 2 .]" 2
36 1 11 TYR QE 1 48 VAL QG 3.000 . 3.700 2.670 2.233 3.294 . 0 0 "[ . 1 . 2 .]" 2
37 1 11 TYR QE 1 49 PRO QD 3.000 . 3.700 2.443 2.017 2.739 . 0 0 "[ . 1 . 2 .]" 2
38 1 11 TYR QE 1 37 PHE QE 3.000 . 3.700 3.706 3.668 3.714 0.014 16 0 "[ . 1 . 2 .]" 2
39 1 11 TYR HA 1 12 GLN H 3.000 . 3.700 2.525 2.339 2.641 . 0 0 "[ . 1 . 2 .]" 2
40 1 10 HIS HA 1 12 GLN H 4.000 . 4.700 4.259 3.956 4.693 . 0 0 "[ . 1 . 2 .]" 2
41 1 11 TYR QB 1 12 GLN H 4.000 . 4.700 3.904 3.848 3.915 . 0 0 "[ . 1 . 2 .]" 2
42 1 12 GLN H 1 47 CYS QB 4.000 . 4.700 2.452 1.944 2.766 . 0 0 "[ . 1 . 2 .]" 2
43 1 12 GLN H 1 46 VAL QG 4.000 . 4.700 3.460 2.468 4.053 . 0 0 "[ . 1 . 2 .]" 2
44 1 12 GLN H 1 47 CYS H 3.000 . 3.700 2.456 2.050 2.701 . 0 0 "[ . 1 . 2 .]" 2
45 1 12 GLN H 1 12 GLN QG 4.000 . 4.700 3.826 2.561 4.192 . 0 0 "[ . 1 . 2 .]" 2
46 1 12 GLN H 1 12 GLN QB 3.000 . 3.700 2.393 2.264 2.604 . 0 0 "[ . 1 . 2 .]" 2
47 1 8 ILE MG 1 12 GLN H 4.000 . 4.700 3.847 3.111 4.258 . 0 0 "[ . 1 . 2 .]" 2
48 1 8 ILE MD 1 12 GLN H 4.000 . 4.700 4.642 4.183 4.718 0.018 1 0 "[ . 1 . 2 .]" 2
49 1 12 GLN HA 1 13 LYS H 2.500 . 3.000 2.350 2.168 2.562 . 0 0 "[ . 1 . 2 .]" 2
50 1 12 GLN QB 1 13 LYS H 3.000 . 3.700 3.034 2.204 3.701 0.001 23 0 "[ . 1 . 2 .]" 2
51 1 13 LYS H 1 46 VAL QG 3.000 . 3.700 3.641 3.274 3.715 0.015 2 0 "[ . 1 . 2 .]" 2
52 1 13 LYS HA 1 46 VAL HA 2.500 . 3.300 2.600 2.106 2.968 . 0 0 "[ . 1 . 2 .]" 2
53 1 13 LYS HA 1 46 VAL QG 3.500 . 4.200 2.238 1.886 2.835 . 0 0 "[ . 1 . 2 .]" 2
54 1 13 LYS H 1 13 LYS QG 4.000 . 4.700 3.197 1.944 4.032 . 0 0 "[ . 1 . 2 .]" 2
55 1 13 LYS H 1 13 LYS QB 3.000 . 3.700 2.270 2.085 2.741 . 0 0 "[ . 1 . 2 .]" 2
56 1 13 LYS HA 1 14 CYS H 2.500 . 3.000 2.147 2.124 2.223 . 0 0 "[ . 1 . 2 .]" 2
57 1 14 CYS H 1 15 VAL H 2.500 . 3.300 2.354 1.964 2.719 . 0 0 "[ . 1 . 2 .]" 2
58 1 14 CYS H 1 46 VAL HA 3.000 . 3.500 2.342 1.993 2.673 . 0 0 "[ . 1 . 2 .]" 2
59 1 14 CYS H 1 46 VAL QG 3.000 . 3.700 3.287 2.794 3.717 0.017 25 0 "[ . 1 . 2 .]" 2
60 1 14 CYS H 1 47 CYS H 4.000 . 4.700 3.942 3.579 4.321 . 0 0 "[ . 1 . 2 .]" 2
61 1 14 CYS HA 1 17 ALA MB 3.500 2.700 4.200 3.583 2.698 4.205 0.005 1 0 "[ . 1 . 2 .]" 2
62 1 14 CYS H 1 15 VAL QG 4.000 . 4.700 3.396 2.817 4.075 . 0 0 "[ . 1 . 2 .]" 2
63 1 14 CYS HA 1 15 VAL H 3.500 . 4.200 3.297 2.848 3.573 . 0 0 "[ . 1 . 2 .]" 2
64 1 14 CYS QB 1 15 VAL H 4.000 . 4.700 3.213 2.163 4.038 . 0 0 "[ . 1 . 2 .]" 2
65 1 13 LYS HA 1 15 VAL H 3.600 2.200 4.300 3.687 3.426 4.313 0.013 25 0 "[ . 1 . 2 .]" 2
66 1 15 VAL H 1 46 VAL HA 4.000 . 4.700 4.391 3.590 4.711 0.011 16 0 "[ . 1 . 2 .]" 2
67 1 15 VAL H 1 15 VAL QG 4.000 . 4.700 2.133 1.898 2.534 . 0 0 "[ . 1 . 2 .]" 2
68 1 15 VAL H 1 15 VAL HB 2.500 . 3.000 2.652 2.532 2.856 . 0 0 "[ . 1 . 2 .]" 2
69 1 15 VAL HA 1 15 VAL QG 3.000 . 3.700 2.140 2.041 2.330 . 0 0 "[ . 1 . 2 .]" 2
70 1 15 VAL HA 1 16 ASN H 4.000 . 4.700 3.169 2.141 3.571 . 0 0 "[ . 1 . 2 .]" 2
71 1 15 VAL HB 1 16 ASN H 4.000 . 4.700 3.233 1.976 4.349 . 0 0 "[ . 1 . 2 .]" 2
72 1 16 ASN HA 1 17 ALA H 3.000 . 3.700 3.141 2.532 3.547 . 0 0 "[ . 1 . 2 .]" 2
73 1 16 ASN QB 1 17 ALA H 4.000 . 4.700 3.416 2.551 4.024 . 0 0 "[ . 1 . 2 .]" 2
74 1 14 CYS HA 1 17 ALA H 4.000 . 4.700 3.864 2.951 4.711 0.011 13 0 "[ . 1 . 2 .]" 2
75 1 15 VAL HA 1 17 ALA H 4.000 . 4.700 4.241 3.512 4.706 0.006 6 0 "[ . 1 . 2 .]" 2
76 1 16 ASN H 1 17 ALA H 4.000 . 4.700 2.494 1.970 2.909 . 0 0 "[ . 1 . 2 .]" 2
77 1 17 ALA H 1 17 ALA MB 2.500 . 3.000 2.649 2.182 2.911 . 0 0 "[ . 1 . 2 .]" 2
78 1 17 ALA HA 1 18 ASP H 2.500 . 3.200 2.372 2.140 2.774 . 0 0 "[ . 1 . 2 .]" 2
79 1 17 ALA MB 1 18 ASP H 3.000 . 3.700 2.723 1.959 3.614 . 0 0 "[ . 1 . 2 .]" 2
80 1 19 LYS HA 1 20 PRO QD 2.500 . 3.000 2.079 1.883 2.509 . 0 0 "[ . 1 . 2 .]" 2
81 1 20 PRO HA 1 21 CYS H 2.500 . 3.000 2.204 2.148 2.538 . 0 0 "[ . 1 . 2 .]" 2
82 1 20 PRO QB 1 21 CYS H 3.000 . 3.700 3.232 2.243 3.716 0.016 3 0 "[ . 1 . 2 .]" 2
83 1 8 ILE MG 1 21 CYS HA 4.000 . 4.700 2.378 2.009 2.897 . 0 0 "[ . 1 . 2 .]" 2
84 1 8 ILE HB 1 21 CYS HA 3.000 . 3.700 2.291 1.968 3.581 . 0 0 "[ . 1 . 2 .]" 2
85 1 21 CYS H 1 21 CYS QB 3.000 . 3.700 2.355 2.160 2.817 . 0 0 "[ . 1 . 2 .]" 2
86 1 21 CYS HA 1 22 CYS H 2.500 . 3.000 2.228 2.138 2.540 . 0 0 "[ . 1 . 2 .]" 2
87 1 21 CYS QB 1 22 CYS H 4.000 . 4.700 3.673 2.628 4.035 . 0 0 "[ . 1 . 2 .]" 2
88 1 7 CYS HA 1 22 CYS H 4.000 . 4.700 3.431 2.510 4.626 . 0 0 "[ . 1 . 2 .]" 2
89 1 8 ILE HB 1 22 CYS H 4.000 . 4.700 3.373 2.438 4.707 0.007 3 0 "[ . 1 . 2 .]" 2
90 1 22 CYS HA 1 23 SER H 3.000 . 3.700 2.529 2.292 2.763 . 0 0 "[ . 1 . 2 .]" 2
91 1 22 CYS QB 1 23 SER H 4.000 . 4.700 2.432 1.979 3.100 . 0 0 "[ . 1 . 2 .]" 2
92 1 23 SER HA 1 36 LYS HA 3.000 . 3.700 3.001 2.322 3.632 . 0 0 "[ . 1 . 2 .]" 2
93 1 23 SER HA 1 24 LYS H 3.000 . 3.700 2.357 2.145 2.705 . 0 0 "[ . 1 . 2 .]" 2
94 1 23 SER QB 1 24 LYS H 3.000 . 3.700 2.815 2.101 3.643 . 0 0 "[ . 1 . 2 .]" 2
95 1 24 LYS H 1 35 ARG H 4.000 . 4.700 3.600 2.487 4.552 . 0 0 "[ . 1 . 2 .]" 2
96 1 24 LYS H 1 36 LYS HA 4.000 . 4.700 3.593 2.614 4.204 . 0 0 "[ . 1 . 2 .]" 2
97 1 24 LYS H 1 24 LYS QG 4.000 . 4.700 3.193 2.006 4.151 . 0 0 "[ . 1 . 2 .]" 2
98 1 24 LYS HA 1 25 THR H 3.000 . 3.700 2.259 2.139 2.601 . 0 0 "[ . 1 . 2 .]" 2
99 1 25 THR HA 1 34 VAL HA 4.000 . 4.700 2.334 1.993 2.858 . 0 0 "[ . 1 . 2 .]" 2
100 1 25 THR HB 1 34 VAL HA 3.000 . 3.700 3.358 2.460 3.702 0.002 19 0 "[ . 1 . 2 .]" 2
101 1 25 THR HA 1 34 VAL QG 4.000 . 4.700 2.843 2.041 3.522 . 0 0 "[ . 1 . 2 .]" 2
102 1 25 THR HB 1 34 VAL HB 4.000 . 4.700 3.985 2.847 4.703 0.003 9 0 "[ . 1 . 2 .]" 2
103 1 25 THR H 1 25 THR HB 3.000 . 3.700 3.296 2.848 3.710 0.010 19 0 "[ . 1 . 2 .]" 2
104 1 25 THR H 1 25 THR MG 4.000 . 4.700 2.221 1.959 2.840 . 0 0 "[ . 1 . 2 .]" 2
105 1 25 THR HA 1 25 THR MG 3.000 . 3.700 3.089 2.309 3.227 . 0 0 "[ . 1 . 2 .]" 2
106 1 25 THR HA 1 26 VAL H 3.000 . 3.700 2.215 2.139 2.553 . 0 0 "[ . 1 . 2 .]" 2
107 1 25 THR HB 1 26 VAL H 4.000 . 4.700 4.021 2.760 4.538 . 0 0 "[ . 1 . 2 .]" 2
108 1 26 VAL H 1 34 VAL HA 3.000 . 3.700 3.370 2.150 3.701 0.001 6 0 "[ . 1 . 2 .]" 2
109 1 25 THR HG1 1 26 VAL H 4.000 . 4.700 3.365 2.384 4.112 . 0 0 "[ . 1 . 2 .]" 2
110 1 26 VAL H 1 26 VAL QG 3.000 . 3.700 2.199 1.886 2.671 . 0 0 "[ . 1 . 2 .]" 2
111 1 26 VAL H 1 26 VAL HB 3.000 . 3.700 3.168 2.603 3.698 . 0 0 "[ . 1 . 2 .]" 2
112 1 26 VAL H 1 27 ARG H 4.000 . 4.700 4.225 2.951 4.630 . 0 0 "[ . 1 . 2 .]" 2
113 1 26 VAL HA 1 27 ARG H 2.500 . 3.000 2.271 2.143 2.785 . 0 0 "[ . 1 . 2 .]" 2
114 1 26 VAL HB 1 27 ARG H 4.000 . 4.700 3.788 2.119 4.631 . 0 0 "[ . 1 . 2 .]" 2
115 1 26 VAL QG 1 27 ARG H 4.000 . 4.700 2.826 1.923 3.693 . 0 0 "[ . 1 . 2 .]" 2
116 1 27 ARG H 1 27 ARG QB 3.000 . 3.700 2.694 2.061 3.405 . 0 0 "[ . 1 . 2 .]" 2
117 1 27 ARG HA 1 28 TYR H 2.500 . 3.000 2.424 2.139 2.824 . 0 0 "[ . 1 . 2 .]" 2
118 1 27 ARG QB 1 28 TYR H 4.000 . 4.700 3.091 1.984 4.045 . 0 0 "[ . 1 . 2 .]" 2
119 1 31 SER HA 1 32 LYS H 4.000 . 4.700 2.436 2.141 3.569 . 0 0 "[ . 1 . 2 .]" 2
120 1 31 SER QB 1 32 LYS H 4.000 . 4.700 3.049 2.060 4.046 . 0 0 "[ . 1 . 2 .]" 2
121 1 32 LYS H 1 32 LYS QB 3.000 . 3.700 2.628 2.145 3.362 . 0 0 "[ . 1 . 2 .]" 2
122 1 32 LYS H 1 32 LYS QG 4.000 . 4.700 3.352 2.209 4.405 . 0 0 "[ . 1 . 2 .]" 2
123 1 32 LYS HA 1 33 ASN H 2.500 . 3.000 2.364 2.142 2.851 . 0 0 "[ . 1 . 2 .]" 2
124 1 32 LYS QB 1 33 ASN H 4.000 . 4.700 3.378 1.997 4.041 . 0 0 "[ . 1 . 2 .]" 2
125 1 33 ASN HA 1 34 VAL H 2.500 . 3.000 2.376 2.139 2.926 . 0 0 "[ . 1 . 2 .]" 2
126 1 33 ASN QB 1 34 VAL H 4.000 . 4.700 3.280 1.991 4.038 . 0 0 "[ . 1 . 2 .]" 2
127 1 34 VAL H 1 35 ARG H 4.000 . 4.700 4.456 4.171 4.614 . 0 0 "[ . 1 . 2 .]" 2
128 1 34 VAL H 1 34 VAL QG 4.000 . 4.700 2.123 1.909 2.711 . 0 0 "[ . 1 . 2 .]" 2
129 1 34 VAL H 1 34 VAL HB 3.000 . 3.700 3.170 2.609 3.694 . 0 0 "[ . 1 . 2 .]" 2
130 1 34 VAL HA 1 34 VAL QG 3.000 . 3.700 2.178 2.046 2.317 . 0 0 "[ . 1 . 2 .]" 2
131 1 34 VAL HA 1 35 ARG H 2.500 . 3.000 2.257 2.140 2.585 . 0 0 "[ . 1 . 2 .]" 2
132 1 34 VAL HB 1 35 ARG H 4.000 . 4.700 3.499 1.996 4.400 . 0 0 "[ . 1 . 2 .]" 2
133 1 25 THR HA 1 35 ARG H 4.000 . 4.700 2.939 2.167 3.789 . 0 0 "[ . 1 . 2 .]" 2
134 1 34 VAL QG 1 35 ARG H 3.000 . 3.700 2.687 1.913 3.532 . 0 0 "[ . 1 . 2 .]" 2
135 1 35 ARG H 1 36 LYS H 4.000 . 4.700 4.286 3.919 4.550 . 0 0 "[ . 1 . 2 .]" 2
136 1 35 ARG H 1 35 ARG QG 4.000 . 4.700 3.958 2.179 4.241 . 0 0 "[ . 1 . 2 .]" 2
137 1 35 ARG H 1 35 ARG QB 3.000 . 3.700 2.506 2.152 3.286 . 0 0 "[ . 1 . 2 .]" 2
138 1 35 ARG HA 1 36 LYS H 2.500 . 3.000 2.182 2.138 2.392 . 0 0 "[ . 1 . 2 .]" 2
139 1 35 ARG QB 1 36 LYS H 4.000 . 4.700 3.618 2.401 3.991 . 0 0 "[ . 1 . 2 .]" 2
140 1 23 SER QB 1 36 LYS HA 4.000 . 4.700 2.969 1.850 4.109 . 0 0 "[ . 1 . 2 .]" 2
141 1 36 LYS H 1 36 LYS QB 3.000 . 3.700 2.391 2.136 3.068 . 0 0 "[ . 1 . 2 .]" 2
142 1 36 LYS H 1 36 LYS QG 4.000 . 4.700 3.933 1.949 4.182 . 0 0 "[ . 1 . 2 .]" 2
143 1 36 LYS HA 1 37 PHE H 2.500 . 3.000 2.427 2.139 2.789 . 0 0 "[ . 1 . 2 .]" 2
144 1 36 LYS QB 1 37 PHE H 4.000 . 4.700 3.093 1.957 3.944 . 0 0 "[ . 1 . 2 .]" 2
145 1 23 SER HA 1 37 PHE H 4.000 . 4.700 3.678 1.983 4.453 . 0 0 "[ . 1 . 2 .]" 2
146 1 37 PHE HA 1 49 PRO HA 2.500 . 3.300 2.456 1.810 2.772 . 0 0 "[ . 1 . 2 .]" 2
147 1 37 PHE HA 1 50 PHE QB 4.000 . 4.700 3.149 2.592 3.987 . 0 0 "[ . 1 . 2 .]" 2
148 1 11 TYR H 1 37 PHE QD 4.000 . 4.700 3.128 2.767 3.506 . 0 0 "[ . 1 . 2 .]" 2
149 1 23 SER HA 1 37 PHE QD 3.000 . 3.700 2.879 1.998 3.502 . 0 0 "[ . 1 . 2 .]" 2
150 1 37 PHE QD 1 49 PRO HA 3.000 . 3.700 3.109 2.859 3.403 . 0 0 "[ . 1 . 2 .]" 2
151 1 37 PHE QD 1 48 VAL HA 3.000 . 3.700 2.689 2.275 3.077 . 0 0 "[ . 1 . 2 .]" 2
152 1 10 HIS HA 1 37 PHE QD 4.000 . 4.700 3.085 2.691 3.515 . 0 0 "[ . 1 . 2 .]" 2
153 1 36 LYS HA 1 37 PHE QD 4.000 . 4.700 3.564 2.786 4.340 . 0 0 "[ . 1 . 2 .]" 2
154 1 37 PHE QD 1 47 CYS HA 4.000 . 4.700 4.655 4.483 4.715 0.015 1 0 "[ . 1 . 2 .]" 2
155 1 37 PHE QD 1 47 CYS QB 4.000 . 4.700 3.840 3.334 4.288 . 0 0 "[ . 1 . 2 .]" 2
156 1 24 LYS QG 1 37 PHE QD 4.000 . 4.700 4.001 2.940 4.703 0.003 20 0 "[ . 1 . 2 .]" 2
157 1 37 PHE QE 1 48 VAL HA . . 3.700 3.001 2.596 3.441 . 0 0 "[ . 1 . 2 .]" 2
158 1 37 PHE QE 1 49 PRO QD 4.000 . 4.700 1.976 1.946 1.997 . 0 0 "[ . 1 . 2 .]" 2
159 1 10 HIS HA 1 37 PHE QE 4.000 . 4.700 2.342 2.083 2.731 . 0 0 "[ . 1 . 2 .]" 2
160 1 10 HIS QB 1 37 PHE QE 3.000 . 3.700 2.252 1.937 2.557 . 0 0 "[ . 1 . 2 .]" 2
161 1 24 LYS QB 1 37 PHE QE 4.000 . 4.700 3.100 1.966 4.582 . 0 0 "[ . 1 . 2 .]" 2
162 1 24 LYS QG 1 37 PHE QE 3.000 . 3.700 3.076 2.061 3.701 0.001 25 0 "[ . 1 . 2 .]" 2
163 1 35 ARG QB 1 37 PHE QE 4.000 . 4.700 3.446 2.504 4.699 . 0 0 "[ . 1 . 2 .]" 2
164 1 35 ARG QG 1 37 PHE QE 3.000 . 3.700 3.072 1.984 3.701 0.001 10 0 "[ . 1 . 2 .]" 2
165 1 37 PHE H 1 37 PHE QB 3.500 . 4.200 2.546 2.160 2.805 . 0 0 "[ . 1 . 2 .]" 2
166 1 37 PHE HA 1 38 ILE H 2.500 . 3.000 2.169 2.142 2.263 . 0 0 "[ . 1 . 2 .]" 2
167 1 38 ILE H 1 49 PRO HA 4.000 . 4.700 4.039 3.268 4.423 . 0 0 "[ . 1 . 2 .]" 2
168 1 38 ILE H 1 48 VAL H 3.000 . 3.700 3.507 3.127 3.711 0.011 2 0 "[ . 1 . 2 .]" 2
169 1 37 PHE QB 1 38 ILE H 4.000 . 4.700 3.319 2.698 3.665 . 0 0 "[ . 1 . 2 .]" 2
170 1 38 ILE H 1 50 PHE H 4.000 . 4.700 4.403 3.936 4.711 0.011 25 0 "[ . 1 . 2 .]" 2
171 1 38 ILE H 1 38 ILE QG 4.000 . 4.700 2.148 1.950 4.041 . 0 0 "[ . 1 . 2 .]" 2
172 1 38 ILE H 1 38 ILE MD 3.000 . 3.700 3.491 1.837 3.762 0.062 9 0 "[ . 1 . 2 .]" 2
173 1 38 ILE H 1 38 ILE MG 4.000 . 4.700 2.925 2.663 3.240 . 0 0 "[ . 1 . 2 .]" 2
174 1 38 ILE HA 1 39 CYS H 2.500 . 3.000 2.344 2.210 2.668 . 0 0 "[ . 1 . 2 .]" 2
175 1 38 ILE HB 1 39 CYS H 3.000 . 3.700 2.639 2.039 3.701 0.001 2 0 "[ . 1 . 2 .]" 2
176 1 38 ILE QG 1 39 CYS H 4.000 . 4.700 3.906 1.899 4.410 . 0 0 "[ . 1 . 2 .]" 2
177 1 38 ILE MD 1 39 CYS H 4.000 . 4.700 3.827 3.039 4.704 0.004 24 0 "[ . 1 . 2 .]" 2
178 1 39 CYS H 1 39 CYS QB 3.000 . 3.700 2.276 2.110 2.579 . 0 0 "[ . 1 . 2 .]" 2
179 1 39 CYS HA 1 40 ASP H 2.500 . 3.000 2.185 2.138 2.240 . 0 0 "[ . 1 . 2 .]" 2
180 1 39 CYS QB 1 40 ASP H 4.000 . 4.700 3.750 3.235 4.020 . 0 0 "[ . 1 . 2 .]" 2
181 1 40 ASP H 1 47 CYS HA 3.000 . 3.700 2.979 2.577 3.344 . 0 0 "[ . 1 . 2 .]" 2
182 1 40 ASP H 1 46 VAL H 3.000 . 3.700 3.588 2.792 3.706 0.006 15 0 "[ . 1 . 2 .]" 2
183 1 40 ASP H 1 40 ASP QB 3.000 . 3.700 2.264 2.123 2.521 . 0 0 "[ . 1 . 2 .]" 2
184 1 40 ASP HA 1 41 ARG H 2.500 . 3.000 2.176 2.136 2.675 . 0 0 "[ . 1 . 2 .]" 2
185 1 40 ASP QB 1 41 ARG H 4.000 . 4.700 3.585 2.447 3.991 . 0 0 "[ . 1 . 2 .]" 2
186 1 41 ARG H 1 42 ASP H 4.000 . 4.700 2.486 1.983 3.694 . 0 0 "[ . 1 . 2 .]" 2
187 1 15 VAL QG 1 41 ARG HA 4.000 . 4.700 4.192 3.145 4.730 0.030 25 0 "[ . 1 . 2 .]" 2
188 1 41 ARG H 1 41 ARG QB 3.000 . 3.700 2.454 2.233 3.371 . 0 0 "[ . 1 . 2 .]" 2
189 1 41 ARG H 1 41 ARG QG 4.000 . 4.700 3.404 1.970 4.026 . 0 0 "[ . 1 . 2 .]" 2
190 1 41 ARG HA 1 42 ASP H 3.500 . 4.200 3.078 2.280 3.505 . 0 0 "[ . 1 . 2 .]" 2
191 1 41 ARG QB 1 42 ASP H 3.000 . 3.700 3.538 2.782 3.791 0.091 8 0 "[ . 1 . 2 .]" 2
192 1 40 ASP HA 1 42 ASP H 4.000 . 4.700 3.707 3.337 4.733 0.033 8 0 "[ . 1 . 2 .]" 2
193 1 42 ASP H 1 43 GLY H 3.000 . 3.700 2.711 2.007 3.676 . 0 0 "[ . 1 . 2 .]" 2
194 1 42 ASP H 1 42 ASP QB 3.000 . 3.700 2.290 2.050 2.755 . 0 0 "[ . 1 . 2 .]" 2
195 1 42 ASP HA 1 43 GLY H 3.500 . 4.200 3.261 2.508 3.574 . 0 0 "[ . 1 . 2 .]" 2
196 1 42 ASP QB 1 43 GLY H 4.000 . 4.700 3.063 2.153 3.981 . 0 0 "[ . 1 . 2 .]" 2
197 1 41 ARG HA 1 43 GLY H 4.000 . 4.700 3.897 3.303 4.700 0.000 19 0 "[ . 1 . 2 .]" 2
198 1 43 GLY H 1 44 GLU H 4.000 . 4.700 2.722 1.985 3.617 . 0 0 "[ . 1 . 2 .]" 2
199 1 43 GLY H 1 45 GLY H 4.000 . 4.700 4.056 3.278 4.704 0.004 22 0 "[ . 1 . 2 .]" 2
200 1 43 GLY QA 1 44 GLU H 2.500 . 3.000 2.494 2.122 2.847 . 0 0 "[ . 1 . 2 .]" 2
201 1 44 GLU H 1 45 GLY H 4.000 . 4.700 2.311 1.991 2.714 . 0 0 "[ . 1 . 2 .]" 2
202 1 44 GLU H 1 44 GLU QG 4.000 . 4.700 3.584 2.025 4.270 . 0 0 "[ . 1 . 2 .]" 2
203 1 44 GLU H 1 44 GLU QB 3.000 . 3.700 2.599 2.153 3.330 . 0 0 "[ . 1 . 2 .]" 2
204 1 44 GLU HA 1 45 GLY H 3.500 . 4.200 3.414 2.881 3.575 . 0 0 "[ . 1 . 2 .]" 2
205 1 44 GLU QB 1 45 GLY H 4.000 . 4.700 2.666 1.955 4.017 . 0 0 "[ . 1 . 2 .]" 2
206 1 41 ARG HA 1 45 GLY H 4.000 . 4.700 3.231 2.387 4.362 . 0 0 "[ . 1 . 2 .]" 2
207 1 15 VAL QG 1 45 GLY H 4.000 . 4.700 4.337 3.700 4.705 0.005 10 0 "[ . 1 . 2 .]" 2
208 1 45 GLY H 1 46 VAL H 2.500 . 3.000 2.537 1.992 3.004 0.004 1 0 "[ . 1 . 2 .]" 2
209 1 15 VAL QG 1 45 GLY QA 4.000 . 4.700 2.159 1.849 2.773 . 0 0 "[ . 1 . 2 .]" 2
210 1 45 GLY QA 1 46 VAL H 2.500 . 3.000 2.523 2.287 2.698 . 0 0 "[ . 1 . 2 .]" 2
211 1 40 ASP QB 1 46 VAL H 4.000 . 4.700 3.527 2.743 4.619 . 0 0 "[ . 1 . 2 .]" 2
212 1 46 VAL H 1 46 VAL QG 3.000 . 3.500 2.242 1.930 2.813 . 0 0 "[ . 1 . 2 .]" 2
213 1 46 VAL H 1 46 VAL HB 4.000 . 4.700 3.554 2.828 3.914 . 0 0 "[ . 1 . 2 .]" 2
214 1 46 VAL HA 1 46 VAL QG 3.000 . 3.700 2.224 2.081 2.354 . 0 0 "[ . 1 . 2 .]" 2
215 1 46 VAL HA 1 47 CYS H 2.500 . 3.000 2.361 2.275 2.510 . 0 0 "[ . 1 . 2 .]" 2
216 1 46 VAL HB 1 47 CYS H 3.000 . 3.700 2.795 2.121 3.622 . 0 0 "[ . 1 . 2 .]" 2
217 1 46 VAL QG 1 47 CYS H 3.000 . 3.700 2.778 1.887 3.255 . 0 0 "[ . 1 . 2 .]" 2
218 1 39 CYS HA 1 47 CYS HA 2.500 . 3.000 2.077 1.930 2.378 . 0 0 "[ . 1 . 2 .]" 2
219 1 13 LYS HA 1 47 CYS H 3.500 . 4.200 3.949 3.709 4.158 . 0 0 "[ . 1 . 2 .]" 2
220 1 11 TYR HA 1 47 CYS H 4.000 . 4.700 3.687 3.299 4.042 . 0 0 "[ . 1 . 2 .]" 2
221 1 47 CYS HA 1 48 VAL QG 4.000 . 4.700 3.380 3.275 3.452 . 0 0 "[ . 1 . 2 .]" 2
222 1 47 CYS H 1 47 CYS QB 3.000 . 3.700 2.308 2.116 2.384 . 0 0 "[ . 1 . 2 .]" 2
223 1 47 CYS HA 1 48 VAL H 2.500 . 3.000 2.148 2.133 2.175 . 0 0 "[ . 1 . 2 .]" 2
224 1 47 CYS QB 1 48 VAL H 4.000 . 4.700 3.836 3.632 3.961 . 0 0 "[ . 1 . 2 .]" 2
225 1 39 CYS HA 1 48 VAL H 3.500 . 4.200 3.601 3.384 3.854 . 0 0 "[ . 1 . 2 .]" 2
226 1 48 VAL HA 1 49 PRO QD 2.500 . 3.000 2.077 2.025 2.209 . 0 0 "[ . 1 . 2 .]" 2
227 1 48 VAL H 1 48 VAL QG 3.000 . 3.700 1.962 1.903 2.075 . 0 0 "[ . 1 . 2 .]" 2
228 1 48 VAL H 1 48 VAL HB 4.000 . 4.700 3.719 3.641 3.811 . 0 0 "[ . 1 . 2 .]" 2
229 1 40 ASP H 1 48 VAL H 4.000 . 4.700 3.473 2.918 3.920 . 0 0 "[ . 1 . 2 .]" 2
230 1 48 VAL QG 1 49 PRO QD 4.000 . 4.700 2.677 2.532 2.775 . 0 0 "[ . 1 . 2 .]" 2
231 1 48 VAL HB 1 49 PRO QD 3.000 . 3.700 1.900 1.842 1.939 . 0 0 "[ . 1 . 2 .]" 2
232 1 49 PRO HA 1 50 PHE H 2.500 . 3.000 2.275 2.174 2.373 . 0 0 "[ . 1 . 2 .]" 2
233 1 37 PHE HA 1 50 PHE H 3.000 . 3.700 3.137 2.399 3.499 . 0 0 "[ . 1 . 2 .]" 2
234 1 36 LYS H 1 50 PHE H 4.000 . 4.700 3.084 2.785 3.436 . 0 0 "[ . 1 . 2 .]" 2
235 1 38 ILE MG 1 50 PHE HA 4.000 . 4.700 4.671 4.258 4.758 0.058 24 0 "[ . 1 . 2 .]" 2
236 1 49 PRO QB 1 50 PHE QD 4.000 . 4.700 4.711 4.686 4.735 0.035 20 0 "[ . 1 . 2 .]" 2
237 1 50 PHE QD 1 51 ASP HA 4.000 . 4.700 4.541 4.005 4.712 0.012 9 0 "[ . 1 . 2 .]" 2
238 1 50 PHE QD 1 51 ASP QB 4.000 . 4.700 4.195 3.479 4.720 0.020 11 0 "[ . 1 . 2 .]" 2
239 1 38 ILE QG 1 50 PHE QD 4.000 . 4.700 2.810 2.363 3.960 . 0 0 "[ . 1 . 2 .]" 2
240 1 38 ILE MD 1 50 PHE QD 2.500 . 3.000 2.940 2.402 3.024 0.024 18 0 "[ . 1 . 2 .]" 2
241 1 38 ILE HB 1 50 PHE QD 4.000 . 4.700 4.608 3.171 4.737 0.037 18 0 "[ . 1 . 2 .]" 2
242 1 36 LYS QB 1 50 PHE QD 4.000 . 4.700 4.093 2.806 4.706 0.006 11 0 "[ . 1 . 2 .]" 2
243 1 36 LYS QG 1 50 PHE QD 4.000 . 4.700 4.510 3.426 4.707 0.007 25 0 "[ . 1 . 2 .]" 2
244 1 38 ILE MD 1 50 PHE QE 4.000 . 4.700 3.045 2.493 4.321 . 0 0 "[ . 1 . 2 .]" 2
245 1 50 PHE H 1 50 PHE QB 3.000 . 3.700 2.843 2.789 2.997 . 0 0 "[ . 1 . 2 .]" 2
246 1 50 PHE HA 1 51 ASP H 2.500 . 3.000 2.591 2.373 2.749 . 0 0 "[ . 1 . 2 .]" 2
247 1 50 PHE QB 1 51 ASP H 4.000 . 4.700 2.534 2.183 2.973 . 0 0 "[ . 1 . 2 .]" 2
248 1 51 ASP H 1 51 ASP QB 3.000 . 3.700 2.882 2.208 3.258 . 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 24
_Distance_constraint_stats_list.Viol_count 88
_Distance_constraint_stats_list.Viol_total 30.508
_Distance_constraint_stats_list.Viol_max 0.057
_Distance_constraint_stats_list.Viol_rms 0.0076
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0139
_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 8 ILE 0.064 0.009 24 0 "[ . 1 . 2 .]"
1 12 GLN 0.893 0.057 1 0 "[ . 1 . 2 .]"
1 14 CYS 0.100 0.014 25 0 "[ . 1 . 2 .]"
1 20 PRO 0.064 0.009 24 0 "[ . 1 . 2 .]"
1 24 LYS 0.006 0.002 19 0 "[ . 1 . 2 .]"
1 35 ARG 0.006 0.002 19 0 "[ . 1 . 2 .]"
1 36 LYS 0.048 0.017 24 0 "[ . 1 . 2 .]"
1 38 ILE 0.014 0.007 22 0 "[ . 1 . 2 .]"
1 40 ASP 0.096 0.013 20 0 "[ . 1 . 2 .]"
1 45 GLY 0.100 0.014 25 0 "[ . 1 . 2 .]"
1 46 VAL 0.096 0.013 20 0 "[ . 1 . 2 .]"
1 47 CYS 0.893 0.057 1 0 "[ . 1 . 2 .]"
1 48 VAL 0.014 0.007 22 0 "[ . 1 . 2 .]"
1 50 PHE 0.048 0.017 24 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 40 ASP N 1 46 VAL O 3.300 2.500 3.300 2.936 2.609 3.222 . 0 0 "[ . 1 . 2 .]" 3
2 1 40 ASP H 1 46 VAL O 2.300 . 2.300 2.085 1.681 2.309 0.009 24 0 "[ . 1 . 2 .]" 3
3 1 40 ASP O 1 46 VAL N 3.300 2.500 3.300 3.042 2.916 3.179 . 0 0 "[ . 1 . 2 .]" 3
4 1 40 ASP O 1 46 VAL H 2.300 . 2.300 2.279 2.161 2.313 0.013 20 0 "[ . 1 . 2 .]" 3
5 1 38 ILE O 1 48 VAL N 3.300 2.500 3.300 2.969 2.778 3.111 . 0 0 "[ . 1 . 2 .]" 3
6 1 38 ILE O 1 48 VAL H 2.300 . 2.300 2.176 1.874 2.307 0.007 22 0 "[ . 1 . 2 .]" 3
7 1 38 ILE N 1 48 VAL O 3.300 2.500 3.300 2.907 2.653 3.064 . 0 0 "[ . 1 . 2 .]" 3
8 1 38 ILE H 1 48 VAL O 2.300 . 2.300 2.055 1.688 2.301 0.001 12 0 "[ . 1 . 2 .]" 3
9 1 36 LYS O 1 50 PHE N 3.300 2.500 3.300 2.650 2.551 3.076 . 0 0 "[ . 1 . 2 .]" 3
10 1 36 LYS O 1 50 PHE H 2.300 . 2.300 1.957 1.643 2.301 0.001 11 0 "[ . 1 . 2 .]" 3
11 1 36 LYS N 1 50 PHE O 3.300 2.500 3.300 3.057 2.587 3.275 . 0 0 "[ . 1 . 2 .]" 3
12 1 36 LYS H 1 50 PHE O 2.300 . 2.300 2.204 1.716 2.317 0.017 24 0 "[ . 1 . 2 .]" 3
13 1 14 CYS N 1 45 GLY O 3.300 2.500 3.300 3.146 2.772 3.290 . 0 0 "[ . 1 . 2 .]" 3
14 1 14 CYS H 1 45 GLY O 2.300 . 2.300 2.236 1.833 2.314 0.014 25 0 "[ . 1 . 2 .]" 3
15 1 12 GLN O 1 47 CYS N 3.300 2.500 3.300 2.607 2.519 2.772 . 0 0 "[ . 1 . 2 .]" 3
16 1 12 GLN O 1 47 CYS H 2.300 . 2.300 1.716 1.607 1.895 . 0 0 "[ . 1 . 2 .]" 3
17 1 12 GLN N 1 47 CYS O 3.300 2.500 3.300 3.172 3.140 3.196 . 0 0 "[ . 1 . 2 .]" 3
18 1 12 GLN H 1 47 CYS O 2.300 . 2.300 2.336 2.315 2.357 0.057 1 0 "[ . 1 . 2 .]" 3
19 1 8 ILE N 1 20 PRO O 3.300 2.500 3.300 3.020 2.573 3.261 . 0 0 "[ . 1 . 2 .]" 3
20 1 8 ILE H 1 20 PRO O 2.300 . 2.300 2.204 1.656 2.309 0.009 24 0 "[ . 1 . 2 .]" 3
21 1 24 LYS N 1 35 ARG O 3.300 2.500 3.300 2.920 2.590 3.273 . 0 0 "[ . 1 . 2 .]" 3
22 1 24 LYS H 1 35 ARG O 2.300 . 2.300 2.047 1.703 2.302 0.002 19 0 "[ . 1 . 2 .]" 3
23 1 24 LYS O 1 35 ARG N 3.300 2.500 3.300 2.831 2.586 3.136 . 0 0 "[ . 1 . 2 .]" 3
24 1 24 LYS O 1 35 ARG H 2.300 . 2.300 1.998 1.691 2.301 0.001 7 0 "[ . 1 . 2 .]" 3
stop_
save_
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