NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
386664 |
1lv3   |
5335 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1lv3
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 4
_Distance_constraint_stats_list.Viol_count 51
_Distance_constraint_stats_list.Viol_total 9.232
_Distance_constraint_stats_list.Viol_max 0.021
_Distance_constraint_stats_list.Viol_rms 0.0063
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0058
_Distance_constraint_stats_list.Viol_average_violations_only 0.0091
_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 12 CYS 0.129 0.020 20 0 "[ . 1 . 2]"
1 15 CYS 0.102 0.019 20 0 "[ . 1 . 2]"
1 31 CYS 0.132 0.018 6 0 "[ . 1 . 2]"
1 35 CYS 0.099 0.021 11 0 "[ . 1 . 2]"
2 1 ZN 0.462 0.021 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 12 CYS SG 2 1 ZN ZN 2.300 2.300 2.400 2.294 2.280 2.305 0.020 20 0 "[ . 1 . 2]" 1
2 1 15 CYS SG 2 1 ZN ZN 2.300 2.300 2.400 2.301 2.281 2.334 0.019 20 0 "[ . 1 . 2]" 1
3 1 31 CYS SG 2 1 ZN ZN 2.300 2.300 2.400 2.298 2.282 2.326 0.018 6 0 "[ . 1 . 2]" 1
4 1 35 CYS SG 2 1 ZN ZN 2.300 2.300 2.400 2.302 2.279 2.348 0.021 11 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 6
_Distance_constraint_stats_list.Viol_count 59
_Distance_constraint_stats_list.Viol_total 27.918
_Distance_constraint_stats_list.Viol_max 0.119
_Distance_constraint_stats_list.Viol_rms 0.0174
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0116
_Distance_constraint_stats_list.Viol_average_violations_only 0.0237
_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 12 CYS 1.053 0.119 19 0 "[ . 1 . 2]"
1 15 CYS 0.546 0.033 1 0 "[ . 1 . 2]"
1 31 CYS 0.999 0.119 19 0 "[ . 1 . 2]"
1 35 CYS 0.194 0.040 13 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 12 CYS SG 1 15 CYS SG 3.600 3.600 3.850 3.852 3.680 3.882 0.032 1 0 "[ . 1 . 2]" 2
2 1 12 CYS SG 1 31 CYS SG 3.600 3.600 3.850 3.880 3.779 3.969 0.119 19 0 "[ . 1 . 2]" 2
3 1 12 CYS SG 1 35 CYS SG 3.600 3.600 3.850 3.760 3.595 3.869 0.019 12 0 "[ . 1 . 2]" 2
4 1 15 CYS SG 1 31 CYS SG 3.600 3.600 3.850 3.607 3.567 3.699 0.033 1 0 "[ . 1 . 2]" 2
5 1 15 CYS SG 1 35 CYS SG 3.600 3.600 3.850 3.721 3.596 3.850 0.004 6 0 "[ . 1 . 2]" 2
6 1 31 CYS SG 1 35 CYS SG 3.600 3.600 3.850 3.662 3.560 3.873 0.040 13 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 303
_Distance_constraint_stats_list.Viol_count 232
_Distance_constraint_stats_list.Viol_total 240.980
_Distance_constraint_stats_list.Viol_max 0.169
_Distance_constraint_stats_list.Viol_rms 0.0121
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0519
_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 THR 1.137 0.169 4 0 "[ . 1 . 2]"
1 8 ILE 0.188 0.093 11 0 "[ . 1 . 2]"
1 9 THR 0.382 0.063 5 0 "[ . 1 . 2]"
1 10 VAL 0.063 0.017 7 0 "[ . 1 . 2]"
1 11 ASN 0.022 0.022 4 0 "[ . 1 . 2]"
1 12 CYS 0.197 0.092 19 0 "[ . 1 . 2]"
1 13 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 THR 0.094 0.094 19 0 "[ . 1 . 2]"
1 15 CYS 0.141 0.026 1 0 "[ . 1 . 2]"
1 16 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 THR 0.022 0.022 4 0 "[ . 1 . 2]"
1 19 VAL 0.250 0.141 19 0 "[ . 1 . 2]"
1 20 VAL 0.588 0.169 4 0 "[ . 1 . 2]"
1 21 TRP 0.448 0.045 15 0 "[ . 1 . 2]"
1 22 GLY 0.400 0.045 15 0 "[ . 1 . 2]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ILE 1.723 0.145 1 0 "[ . 1 . 2]"
1 25 SER 1.296 0.083 4 0 "[ . 1 . 2]"
1 26 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 PHE 0.213 0.055 3 0 "[ . 1 . 2]"
1 28 ARG 0.213 0.055 3 0 "[ . 1 . 2]"
1 29 PRO 0.075 0.075 3 0 "[ . 1 . 2]"
1 30 PHE 0.396 0.108 4 0 "[ . 1 . 2]"
1 31 CYS 0.493 0.141 19 0 "[ . 1 . 2]"
1 32 SER 0.207 0.108 4 0 "[ . 1 . 2]"
1 33 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ARG 0.456 0.098 20 0 "[ . 1 . 2]"
1 35 CYS 0.025 0.016 3 0 "[ . 1 . 2]"
1 36 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LEU 2.939 0.167 17 0 "[ . 1 . 2]"
1 38 ILE 0.119 0.094 19 0 "[ . 1 . 2]"
1 39 ASP 0.614 0.057 14 0 "[ . 1 . 2]"
1 40 LEU 0.249 0.050 17 0 "[ . 1 . 2]"
1 41 GLY 1.913 0.105 3 0 "[ . 1 . 2]"
1 42 GLU 0.249 0.050 17 0 "[ . 1 . 2]"
1 43 TRP 5.064 0.167 17 0 "[ . 1 . 2]"
1 44 ALA 0.580 0.077 6 0 "[ . 1 . 2]"
1 45 ALA 0.565 0.083 17 0 "[ . 1 . 2]"
1 46 GLU 0.565 0.083 17 0 "[ . 1 . 2]"
1 47 GLU 0.476 0.085 3 0 "[ . 1 . 2]"
1 48 LYS 0.476 0.085 3 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 THR H 1 7 THR HB 1.800 . 3.500 2.868 2.549 3.606 0.106 11 0 "[ . 1 . 2]" 3
2 1 7 THR H 1 7 THR MG 1.800 . 5.000 3.828 2.840 4.091 . 0 0 "[ . 1 . 2]" 3
3 1 7 THR HA 1 7 THR MG 1.800 . 3.500 2.290 2.131 2.474 . 0 0 "[ . 1 . 2]" 3
4 1 8 ILE H 1 8 ILE QG 1.800 . 4.500 2.105 1.707 2.258 0.093 11 0 "[ . 1 . 2]" 3
5 1 8 ILE HA 1 8 ILE QG 1.800 . 6.000 3.152 2.542 3.338 . 0 0 "[ . 1 . 2]" 3
6 1 8 ILE H 1 8 ILE MG 1.800 . 6.000 2.854 2.225 3.843 . 0 0 "[ . 1 . 2]" 3
7 1 8 ILE HA 1 8 ILE MG 1.800 . 6.000 2.263 1.890 2.443 . 0 0 "[ . 1 . 2]" 3
8 1 8 ILE H 1 8 ILE MD 1.800 . 6.000 3.483 2.238 3.850 . 0 0 "[ . 1 . 2]" 3
9 1 9 THR H 1 9 THR MG 1.800 . 4.500 2.989 2.568 3.347 . 0 0 "[ . 1 . 2]" 3
10 1 9 THR HA 1 9 THR MG 1.800 . 4.500 2.253 2.131 2.385 . 0 0 "[ . 1 . 2]" 3
11 1 10 VAL H 1 10 VAL QG 1.800 . 7.400 2.238 1.786 2.716 0.014 6 0 "[ . 1 . 2]" 3
12 1 10 VAL HA 1 10 VAL MG1 1.800 . 6.000 2.666 2.237 3.220 . 0 0 "[ . 1 . 2]" 3
13 1 10 VAL HA 1 10 VAL MG2 1.800 . 6.000 2.471 2.151 3.215 . 0 0 "[ . 1 . 2]" 3
14 1 12 CYS H 1 12 CYS QB 1.800 . 3.500 2.252 2.230 2.273 . 0 0 "[ . 1 . 2]" 3
15 1 14 THR H 1 14 THR HB 1.800 . 3.500 2.468 2.376 2.591 . 0 0 "[ . 1 . 2]" 3
16 1 14 THR H 1 14 THR MG 1.800 . 5.000 3.791 3.749 3.838 . 0 0 "[ . 1 . 2]" 3
17 1 15 CYS H 1 15 CYS HB3 1.800 . 3.500 2.873 2.792 3.004 . 0 0 "[ . 1 . 2]" 3
18 1 15 CYS H 1 15 CYS HB2 1.800 . 4.000 3.747 3.712 3.795 . 0 0 "[ . 1 . 2]" 3
19 1 15 CYS HA 1 15 CYS HB3 1.800 . 2.500 2.499 2.470 2.524 0.024 19 0 "[ . 1 . 2]" 3
20 1 15 CYS HA 1 15 CYS HB2 1.800 . 2.500 2.429 2.398 2.458 . 0 0 "[ . 1 . 2]" 3
21 1 18 THR H 1 18 THR HB 1.800 . 3.500 2.625 2.557 2.717 . 0 0 "[ . 1 . 2]" 3
22 1 18 THR H 1 18 THR MG 1.800 . 4.500 3.793 3.756 3.807 . 0 0 "[ . 1 . 2]" 3
23 1 19 VAL H 1 19 VAL HB 1.800 . 3.500 2.627 2.463 2.708 . 0 0 "[ . 1 . 2]" 3
24 1 19 VAL H 1 19 VAL QG 1.800 . 7.400 2.565 2.386 2.854 . 0 0 "[ . 1 . 2]" 3
25 1 20 VAL H 1 20 VAL QG 1.800 . 7.400 2.198 1.926 2.463 . 0 0 "[ . 1 . 2]" 3
26 1 24 ILE H 1 24 ILE QG 1.800 . 4.500 3.800 3.140 4.138 . 0 0 "[ . 1 . 2]" 3
27 1 24 ILE H 1 24 ILE MG 1.800 . 4.500 2.852 1.871 3.830 . 0 0 "[ . 1 . 2]" 3
28 1 28 ARG H 1 28 ARG QG 1.800 . 5.000 2.965 2.196 3.606 . 0 0 "[ . 1 . 2]" 3
29 1 28 ARG H 1 28 ARG QD 1.800 . 6.000 3.253 2.086 4.966 . 0 0 "[ . 1 . 2]" 3
30 1 33 LYS H 1 33 LYS QG 1.800 . 4.500 3.447 2.167 4.060 . 0 0 "[ . 1 . 2]" 3
31 1 33 LYS H 1 33 LYS QD 1.800 . 6.000 4.500 4.045 4.664 . 0 0 "[ . 1 . 2]" 3
32 1 34 ARG H 1 34 ARG QG 1.800 . 6.000 3.501 2.066 4.066 . 0 0 "[ . 1 . 2]" 3
33 1 36 GLN H 1 36 GLN QG 1.800 . 4.500 3.974 3.948 4.007 . 0 0 "[ . 1 . 2]" 3
34 1 37 LEU H 1 37 LEU QB 1.800 . 4.500 2.148 2.073 2.193 . 0 0 "[ . 1 . 2]" 3
35 1 37 LEU HA 1 37 LEU HG 1.800 . 4.500 2.650 2.539 2.778 . 0 0 "[ . 1 . 2]" 3
36 1 38 ILE H 1 38 ILE HB 1.800 . 3.500 2.581 2.460 2.749 . 0 0 "[ . 1 . 2]" 3
37 1 38 ILE H 1 38 ILE QG 1.800 . 4.500 2.061 1.885 2.543 . 0 0 "[ . 1 . 2]" 3
38 1 38 ILE H 1 38 ILE MD 1.800 . 4.500 2.975 2.421 3.260 . 0 0 "[ . 1 . 2]" 3
39 1 38 ILE HB 1 38 ILE MD 1.800 . 4.500 2.225 1.967 3.210 . 0 0 "[ . 1 . 2]" 3
40 1 39 ASP H 1 39 ASP QB 1.800 . 3.500 2.195 2.096 2.259 . 0 0 "[ . 1 . 2]" 3
41 1 40 LEU H 1 40 LEU QB 1.800 . 4.500 2.185 2.092 2.313 . 0 0 "[ . 1 . 2]" 3
42 1 40 LEU H 1 40 LEU HG 1.800 . 5.000 3.095 2.597 4.186 . 0 0 "[ . 1 . 2]" 3
43 1 43 TRP H 1 43 TRP HE3 1.800 . 5.000 5.031 4.927 5.072 0.072 7 0 "[ . 1 . 2]" 3
44 1 43 TRP H 1 43 TRP HD1 1.800 . 5.000 3.063 2.839 3.189 . 0 0 "[ . 1 . 2]" 3
45 1 43 TRP HA 1 43 TRP HE3 1.800 . 5.000 2.853 2.654 3.252 . 0 0 "[ . 1 . 2]" 3
46 1 8 ILE H 1 9 THR H 1.800 . 5.000 4.636 4.443 4.679 . 0 0 "[ . 1 . 2]" 3
47 1 14 THR H 1 15 CYS H 1.800 . 3.500 2.484 2.109 2.731 . 0 0 "[ . 1 . 2]" 3
48 1 15 CYS H 1 16 GLY H 1.800 . 3.500 2.139 2.041 2.257 . 0 0 "[ . 1 . 2]" 3
49 1 16 GLY H 1 17 LYS H 1.800 . 3.500 2.784 2.567 2.995 . 0 0 "[ . 1 . 2]" 3
50 1 17 LYS H 1 18 THR H 1.800 . 5.000 4.286 4.134 4.402 . 0 0 "[ . 1 . 2]" 3
51 1 24 ILE H 1 25 SER H 1.800 . 3.500 2.258 1.956 3.546 0.046 19 0 "[ . 1 . 2]" 3
52 1 27 PHE H 1 28 ARG H 1.800 . 3.500 3.357 2.479 3.555 0.055 3 0 "[ . 1 . 2]" 3
53 1 31 CYS H 1 32 SER H 1.800 . 3.500 2.260 2.076 2.589 . 0 0 "[ . 1 . 2]" 3
54 1 33 LYS H 1 34 ARG H 1.800 . 5.000 2.656 2.584 2.722 . 0 0 "[ . 1 . 2]" 3
55 1 34 ARG H 1 35 CYS H 1.800 . 3.500 2.710 2.562 2.793 . 0 0 "[ . 1 . 2]" 3
56 1 35 CYS H 1 36 GLN H 1.800 . 3.500 2.798 2.671 2.883 . 0 0 "[ . 1 . 2]" 3
57 1 36 GLN H 1 37 LEU H 1.800 . 3.500 2.629 2.585 2.688 . 0 0 "[ . 1 . 2]" 3
58 1 37 LEU H 1 38 ILE H 1.800 . 3.500 2.965 2.905 3.004 . 0 0 "[ . 1 . 2]" 3
59 1 38 ILE H 1 39 ASP H 1.800 . 3.500 2.858 2.819 2.898 . 0 0 "[ . 1 . 2]" 3
60 1 39 ASP H 1 40 LEU H 1.800 . 3.500 2.861 2.731 2.942 . 0 0 "[ . 1 . 2]" 3
61 1 40 LEU H 1 41 GLY H 1.800 . 3.500 2.855 2.755 2.993 . 0 0 "[ . 1 . 2]" 3
62 1 42 GLU H 1 43 TRP H 1.800 . 3.500 2.762 2.576 2.900 . 0 0 "[ . 1 . 2]" 3
63 1 45 ALA H 1 46 GLU H 1.800 . 3.500 2.794 2.093 3.515 0.015 4 0 "[ . 1 . 2]" 3
64 1 14 THR H 1 16 GLY H 1.800 . 6.000 3.445 2.890 3.851 . 0 0 "[ . 1 . 2]" 3
65 1 32 SER H 1 35 CYS H 1.800 . 4.000 3.757 3.147 3.937 . 0 0 "[ . 1 . 2]" 3
66 1 7 THR HA 1 8 ILE H 1.800 . 5.000 2.255 2.181 2.617 . 0 0 "[ . 1 . 2]" 3
67 1 8 ILE HA 1 9 THR H 1.800 . 3.500 2.366 2.197 2.495 . 0 0 "[ . 1 . 2]" 3
68 1 9 THR HA 1 10 VAL H 1.800 . 3.500 2.177 2.153 2.191 . 0 0 "[ . 1 . 2]" 3
69 1 10 VAL HA 1 11 ASN H 1.800 . 3.500 2.219 2.191 2.260 . 0 0 "[ . 1 . 2]" 3
70 1 11 ASN HA 1 12 CYS H 1.800 . 3.500 2.207 2.189 2.252 . 0 0 "[ . 1 . 2]" 3
71 1 14 THR HA 1 15 CYS H 1.800 . 5.000 3.597 3.583 3.605 . 0 0 "[ . 1 . 2]" 3
72 1 15 CYS HA 1 16 GLY H 1.800 . 5.000 3.533 3.505 3.554 . 0 0 "[ . 1 . 2]" 3
73 1 16 GLY QA 1 17 LYS H 1.800 . 6.000 2.396 2.282 2.518 . 0 0 "[ . 1 . 2]" 3
74 1 17 LYS HA 1 18 THR H 1.800 . 2.500 2.213 2.180 2.250 . 0 0 "[ . 1 . 2]" 3
75 1 18 THR HA 1 19 VAL H 1.800 . 3.500 2.184 2.174 2.205 . 0 0 "[ . 1 . 2]" 3
76 1 19 VAL HA 1 20 VAL H 1.800 . 2.500 2.212 2.175 2.256 . 0 0 "[ . 1 . 2]" 3
77 1 20 VAL HA 1 21 TRP H 1.800 . 2.500 2.215 2.182 2.244 . 0 0 "[ . 1 . 2]" 3
78 1 21 TRP HA 1 22 GLY H 1.800 . 3.500 2.332 2.276 2.375 . 0 0 "[ . 1 . 2]" 3
79 1 23 GLU HA 1 24 ILE H 1.800 . 5.000 2.541 2.204 3.062 . 0 0 "[ . 1 . 2]" 3
80 1 24 ILE HA 1 25 SER H 1.800 . 3.500 3.434 2.216 3.583 0.083 4 0 "[ . 1 . 2]" 3
81 1 26 PRO HA 1 27 PHE H 1.800 . 5.000 3.523 2.843 3.593 . 0 0 "[ . 1 . 2]" 3
82 1 27 PHE HA 1 28 ARG H 1.800 . 5.000 2.566 2.407 3.051 . 0 0 "[ . 1 . 2]" 3
83 1 29 PRO HA 1 30 PHE H 1.800 . 3.500 2.464 2.216 3.575 0.075 3 0 "[ . 1 . 2]" 3
84 1 30 PHE HA 1 31 CYS H 1.800 . 3.500 2.611 2.361 3.557 0.057 4 0 "[ . 1 . 2]" 3
85 1 31 CYS HA 1 32 SER H 1.800 . 5.000 3.542 3.521 3.588 . 0 0 "[ . 1 . 2]" 3
86 1 33 LYS HA 1 34 ARG H 1.800 . 5.000 3.552 3.517 3.571 . 0 0 "[ . 1 . 2]" 3
87 1 34 ARG HA 1 35 CYS H 1.800 . 5.000 3.574 3.541 3.601 . 0 0 "[ . 1 . 2]" 3
88 1 35 CYS HA 1 36 GLN H 1.800 . 5.000 3.584 3.573 3.595 . 0 0 "[ . 1 . 2]" 3
89 1 36 GLN HA 1 37 LEU H 1.800 . 5.000 3.538 3.530 3.555 . 0 0 "[ . 1 . 2]" 3
90 1 37 LEU HA 1 38 ILE H 1.800 . 5.000 3.591 3.584 3.600 . 0 0 "[ . 1 . 2]" 3
91 1 38 ILE HA 1 39 ASP H 1.800 . 5.000 3.535 3.523 3.554 . 0 0 "[ . 1 . 2]" 3
92 1 39 ASP HA 1 40 LEU H 1.800 . 5.000 3.577 3.539 3.591 . 0 0 "[ . 1 . 2]" 3
93 1 40 LEU HA 1 41 GLY H 1.800 . 5.000 3.595 3.585 3.604 . 0 0 "[ . 1 . 2]" 3
94 1 41 GLY QA 1 42 GLU H 1.800 . 4.500 2.885 2.793 2.938 . 0 0 "[ . 1 . 2]" 3
95 1 42 GLU HA 1 43 TRP H 1.800 . 3.500 2.837 2.754 2.986 . 0 0 "[ . 1 . 2]" 3
96 1 43 TRP HA 1 44 ALA H 1.800 . 3.500 2.804 2.175 3.577 0.077 6 0 "[ . 1 . 2]" 3
97 1 45 ALA HA 1 46 GLU H 1.800 . 3.500 3.060 2.317 3.583 0.083 17 0 "[ . 1 . 2]" 3
98 1 47 GLU HA 1 48 LYS H 1.800 . 3.500 2.877 2.181 3.585 0.085 3 0 "[ . 1 . 2]" 3
99 1 7 THR HB 1 8 ILE H 1.800 . 5.000 4.306 3.804 4.440 . 0 0 "[ . 1 . 2]" 3
100 1 8 ILE HB 1 9 THR H 1.800 . 3.500 2.966 2.410 3.539 0.039 10 0 "[ . 1 . 2]" 3
101 1 9 THR HB 1 10 VAL H 1.800 . 3.500 3.428 3.272 3.511 0.011 1 0 "[ . 1 . 2]" 3
102 1 11 ASN QB 1 12 CYS H 1.800 . 6.000 3.501 2.873 3.668 . 0 0 "[ . 1 . 2]" 3
103 1 13 PRO QB 1 14 THR H 1.800 . 6.000 3.617 3.401 3.916 . 0 0 "[ . 1 . 2]" 3
104 1 14 THR HB 1 15 CYS H 1.800 . 5.000 2.396 2.306 2.491 . 0 0 "[ . 1 . 2]" 3
105 1 17 LYS QB 1 18 THR H 1.800 . 4.500 3.593 3.311 3.853 . 0 0 "[ . 1 . 2]" 3
106 1 18 THR HB 1 19 VAL H 1.800 . 5.000 4.310 4.259 4.388 . 0 0 "[ . 1 . 2]" 3
107 1 20 VAL HB 1 21 TRP H 1.800 . 5.000 4.163 3.048 4.401 . 0 0 "[ . 1 . 2]" 3
108 1 21 TRP QB 1 22 GLY H 1.800 . 4.500 3.493 3.414 3.563 . 0 0 "[ . 1 . 2]" 3
109 1 24 ILE HB 1 25 SER H 1.800 . 5.000 3.460 2.229 4.516 . 0 0 "[ . 1 . 2]" 3
110 1 26 PRO QB 1 27 PHE H 1.800 . 6.000 3.185 2.838 4.031 . 0 0 "[ . 1 . 2]" 3
111 1 29 PRO QB 1 30 PHE H 1.800 . 6.000 3.451 2.979 3.869 . 0 0 "[ . 1 . 2]" 3
112 1 30 PHE QB 1 31 CYS H 1.800 . 4.500 2.320 2.083 2.725 . 0 0 "[ . 1 . 2]" 3
113 1 31 CYS QB 1 32 SER H 1.800 . 6.000 3.402 2.351 3.606 . 0 0 "[ . 1 . 2]" 3
114 1 32 SER QB 1 33 LYS H 1.800 . 4.500 2.683 2.120 3.003 . 0 0 "[ . 1 . 2]" 3
115 1 33 LYS QB 1 34 ARG H 1.800 . 4.500 2.794 2.561 3.559 . 0 0 "[ . 1 . 2]" 3
116 1 34 ARG QB 1 35 CYS H 1.800 . 4.500 2.656 2.418 3.506 . 0 0 "[ . 1 . 2]" 3
117 1 35 CYS QB 1 36 GLN H 1.800 . 4.500 2.531 2.321 2.659 . 0 0 "[ . 1 . 2]" 3
118 1 36 GLN QB 1 37 LEU H 1.800 . 4.500 2.683 2.628 2.772 . 0 0 "[ . 1 . 2]" 3
119 1 37 LEU QB 1 38 ILE H 1.800 . 4.500 2.001 1.954 2.117 . 0 0 "[ . 1 . 2]" 3
120 1 38 ILE HB 1 39 ASP H 1.800 . 4.500 2.891 2.787 3.036 . 0 0 "[ . 1 . 2]" 3
121 1 39 ASP QB 1 40 LEU H 1.800 . 4.500 2.566 2.453 2.924 . 0 0 "[ . 1 . 2]" 3
122 1 40 LEU QB 1 41 GLY H 1.800 . 4.500 2.348 2.274 2.401 . 0 0 "[ . 1 . 2]" 3
123 1 43 TRP QB 1 44 ALA H 1.800 . 4.500 2.702 2.048 3.477 . 0 0 "[ . 1 . 2]" 3
124 1 44 ALA MB 1 45 ALA H 1.800 . 4.500 3.158 2.176 3.749 . 0 0 "[ . 1 . 2]" 3
125 1 45 ALA MB 1 46 GLU H 1.800 . 4.500 3.043 2.043 3.745 . 0 0 "[ . 1 . 2]" 3
126 1 7 THR MG 1 8 ILE H 1.800 . 6.000 3.189 2.525 4.022 . 0 0 "[ . 1 . 2]" 3
127 1 8 ILE QG 1 9 THR H 1.800 . 6.000 4.082 3.781 4.513 . 0 0 "[ . 1 . 2]" 3
128 1 8 ILE MG 1 9 THR H 1.800 . 6.000 3.307 1.908 4.016 . 0 0 "[ . 1 . 2]" 3
129 1 9 THR MG 1 10 VAL H 1.800 . 6.000 3.941 3.857 4.046 . 0 0 "[ . 1 . 2]" 3
130 1 10 VAL QG 1 11 ASN H 1.800 . 6.400 2.778 2.149 3.539 . 0 0 "[ . 1 . 2]" 3
131 1 14 THR MG 1 15 CYS H 1.800 . 6.000 3.194 3.033 3.371 . 0 0 "[ . 1 . 2]" 3
132 1 18 THR MG 1 19 VAL H 1.800 . 6.000 3.003 2.732 3.198 . 0 0 "[ . 1 . 2]" 3
133 1 19 VAL MG1 1 20 VAL H 1.800 . 7.400 2.638 2.406 3.156 . 0 0 "[ . 1 . 2]" 3
134 1 20 VAL QG 1 21 TRP H 1.800 . 6.400 2.433 2.115 3.438 . 0 0 "[ . 1 . 2]" 3
135 1 21 TRP HZ2 1 22 GLY H 1.800 . 5.000 5.016 4.952 5.045 0.045 15 0 "[ . 1 . 2]" 3
136 1 24 ILE QG 1 25 SER H 1.800 . 6.000 3.663 3.213 4.249 . 0 0 "[ . 1 . 2]" 3
137 1 24 ILE MG 1 25 SER H 1.800 . 6.000 2.574 1.832 4.246 . 0 0 "[ . 1 . 2]" 3
138 1 26 PRO QG 1 27 PHE H 1.800 . 6.000 2.657 2.255 4.462 . 0 0 "[ . 1 . 2]" 3
139 1 33 LYS QG 1 34 ARG H 1.800 . 6.000 4.160 1.888 4.576 . 0 0 "[ . 1 . 2]" 3
140 1 34 ARG QG 1 35 CYS H 1.800 . 6.000 4.148 1.995 4.535 . 0 0 "[ . 1 . 2]" 3
141 1 36 GLN QG 1 37 LEU H 1.800 . 6.000 3.938 3.742 4.123 . 0 0 "[ . 1 . 2]" 3
142 1 38 ILE QG 1 39 ASP H 1.800 . 6.000 4.199 3.957 4.440 . 0 0 "[ . 1 . 2]" 3
143 1 38 ILE MG 1 39 ASP H 1.800 . 6.000 3.649 3.553 3.807 . 0 0 "[ . 1 . 2]" 3
144 1 40 LEU QD 1 41 GLY H 1.800 . 7.400 3.843 3.751 3.897 . 0 0 "[ . 1 . 2]" 3
145 1 12 CYS HA 1 13 PRO QD 1.800 . 4.500 1.844 1.832 1.869 . 0 0 "[ . 1 . 2]" 3
146 1 25 SER HA 1 26 PRO QD 1.800 . 4.500 1.973 1.840 2.029 . 0 0 "[ . 1 . 2]" 3
147 1 26 PRO QD 1 27 PHE H 1.800 . 4.500 2.409 2.234 3.687 . 0 0 "[ . 1 . 2]" 3
148 1 28 ARG HA 1 29 PRO QD 1.800 . 4.500 3.271 2.176 3.461 . 0 0 "[ . 1 . 2]" 3
149 1 28 ARG H 1 29 PRO QD 1.800 . 5.000 2.431 1.929 4.330 . 0 0 "[ . 1 . 2]" 3
150 1 12 CYS HA 1 14 THR H 1.800 . 6.000 3.607 3.535 3.706 . 0 0 "[ . 1 . 2]" 3
151 1 25 SER HA 1 27 PHE H 1.800 . 5.000 4.218 3.582 4.441 . 0 0 "[ . 1 . 2]" 3
152 1 26 PRO HA 1 28 ARG H 1.800 . 5.000 4.453 3.356 4.883 . 0 0 "[ . 1 . 2]" 3
153 1 30 PHE HA 1 32 SER H 1.800 . 5.000 4.490 4.210 5.108 0.108 4 0 "[ . 1 . 2]" 3
154 1 32 SER HA 1 34 ARG H 1.800 . 5.000 4.376 4.144 4.665 . 0 0 "[ . 1 . 2]" 3
155 1 33 LYS HA 1 35 CYS H 1.800 . 5.000 4.471 4.085 4.701 . 0 0 "[ . 1 . 2]" 3
156 1 39 ASP HA 1 41 GLY H 1.800 . 5.000 5.030 4.986 5.057 0.057 14 0 "[ . 1 . 2]" 3
157 1 40 LEU HA 1 42 GLU H 1.800 . 5.000 4.988 4.876 5.050 0.050 17 0 "[ . 1 . 2]" 3
158 1 41 GLY QA 1 43 TRP H 1.800 . 6.000 3.543 3.346 3.680 . 0 0 "[ . 1 . 2]" 3
159 1 18 THR MG 1 20 VAL H 1.800 . 6.000 4.432 3.887 4.642 . 0 0 "[ . 1 . 2]" 3
160 1 20 VAL QG 1 22 GLY H 1.800 . 7.400 4.460 4.329 4.890 . 0 0 "[ . 1 . 2]" 3
161 1 32 SER QB 1 34 ARG H 1.800 . 5.000 2.621 2.409 2.898 . 0 0 "[ . 1 . 2]" 3
162 1 40 LEU QD 1 42 GLU H 1.800 . 7.400 4.078 3.889 4.338 . 0 0 "[ . 1 . 2]" 3
163 1 32 SER HA 1 35 CYS H 1.800 . 5.000 4.726 4.560 4.853 . 0 0 "[ . 1 . 2]" 3
164 1 33 LYS HA 1 36 GLN H 1.800 . 5.000 3.599 3.343 3.921 . 0 0 "[ . 1 . 2]" 3
165 1 35 CYS HA 1 38 ILE H 1.800 . 4.000 3.906 3.760 4.016 0.016 3 0 "[ . 1 . 2]" 3
166 1 36 GLN HA 1 39 ASP H 1.800 . 4.000 3.606 3.425 3.725 . 0 0 "[ . 1 . 2]" 3
167 1 37 LEU HA 1 40 LEU H 1.800 . 4.000 3.782 3.624 3.858 . 0 0 "[ . 1 . 2]" 3
168 1 38 ILE HA 1 41 GLY H 1.800 . 4.000 3.484 3.330 3.633 . 0 0 "[ . 1 . 2]" 3
169 1 12 CYS QB 1 15 CYS H 1.800 . 5.000 3.022 2.941 3.150 . 0 0 "[ . 1 . 2]" 3
170 1 32 SER QB 1 35 CYS H 1.800 . 6.000 2.779 2.166 3.591 . 0 0 "[ . 1 . 2]" 3
171 1 36 GLN QG 1 39 ASP H 1.800 . 6.000 4.835 4.523 4.983 . 0 0 "[ . 1 . 2]" 3
172 1 36 GLN HA 1 40 LEU H 1.800 . 5.000 4.820 4.675 4.926 . 0 0 "[ . 1 . 2]" 3
173 1 32 SER HA 1 35 CYS QB 1.800 . 6.000 4.524 4.242 4.775 . 0 0 "[ . 1 . 2]" 3
174 1 33 LYS HA 1 36 GLN QB 1.800 . 6.000 2.957 2.762 3.311 . 0 0 "[ . 1 . 2]" 3
175 1 34 ARG HA 1 37 LEU QB 1.800 . 6.000 2.367 2.245 2.512 . 0 0 "[ . 1 . 2]" 3
176 1 36 GLN HA 1 39 ASP QB 1.800 . 6.000 2.444 2.212 2.605 . 0 0 "[ . 1 . 2]" 3
177 1 33 LYS HA 1 36 GLN QG 1.800 . 6.000 5.024 4.801 5.391 . 0 0 "[ . 1 . 2]" 3
178 1 34 ARG HA 1 37 LEU HG 1.800 . 5.000 5.002 4.888 5.098 0.098 20 0 "[ . 1 . 2]" 3
179 1 35 CYS HA 1 38 ILE MD 1.800 . 6.000 3.105 2.593 5.049 . 0 0 "[ . 1 . 2]" 3
180 1 35 CYS HA 1 38 ILE MG 1.800 . 6.000 4.564 4.424 4.753 . 0 0 "[ . 1 . 2]" 3
181 1 10 VAL H 1 19 VAL H 1.800 . 4.000 3.740 3.431 3.958 . 0 0 "[ . 1 . 2]" 3
182 1 10 VAL H 1 21 TRP H 1.800 . 4.000 3.542 3.019 3.731 . 0 0 "[ . 1 . 2]" 3
183 1 12 CYS H 1 17 LYS H 1.800 . 4.000 2.208 2.014 2.450 . 0 0 "[ . 1 . 2]" 3
184 1 12 CYS H 1 16 GLY H 1.800 . 6.000 4.304 4.145 4.468 . 0 0 "[ . 1 . 2]" 3
185 1 31 CYS H 1 35 CYS H 1.800 . 6.000 5.474 4.829 5.963 . 0 0 "[ . 1 . 2]" 3
186 1 35 CYS H 1 37 LEU H 1.800 . 5.000 3.947 3.776 4.101 . 0 0 "[ . 1 . 2]" 3
187 1 10 VAL H 1 20 VAL HA 1.800 . 5.000 3.710 3.114 3.891 . 0 0 "[ . 1 . 2]" 3
188 1 12 CYS H 1 18 THR HA 1.800 . 5.000 3.757 3.490 3.941 . 0 0 "[ . 1 . 2]" 3
189 1 15 CYS H 1 16 GLY QA 1.800 . 6.000 4.140 4.030 4.240 . 0 0 "[ . 1 . 2]" 3
190 1 11 ASN HA 1 19 VAL H 1.800 . 4.000 2.778 2.421 2.943 . 0 0 "[ . 1 . 2]" 3
191 1 9 THR HA 1 21 TRP H 1.800 . 4.000 2.338 2.132 2.615 . 0 0 "[ . 1 . 2]" 3
192 1 38 ILE HA 1 43 TRP H 1.800 . 5.000 4.662 4.076 4.867 . 0 0 "[ . 1 . 2]" 3
193 1 41 GLY H 1 42 GLU QB 1.800 . 6.000 4.171 3.931 4.251 . 0 0 "[ . 1 . 2]" 3
194 1 10 VAL H 1 19 VAL HB 1.800 . 5.000 3.875 3.640 4.025 . 0 0 "[ . 1 . 2]" 3
195 1 10 VAL H 1 18 THR MG 1.800 . 6.000 4.348 3.913 4.667 . 0 0 "[ . 1 . 2]" 3
196 1 12 CYS H 1 19 VAL HB 1.800 . 5.000 4.785 4.375 5.016 0.016 19 0 "[ . 1 . 2]" 3
197 1 12 CYS H 1 19 VAL MG2 1.800 . 6.000 3.270 3.035 3.716 . 0 0 "[ . 1 . 2]" 3
198 1 14 THR H 1 30 PHE QD 1.800 . 7.000 3.866 3.399 4.585 . 0 0 "[ . 1 . 2]" 3
199 1 14 THR H 1 35 CYS QB 1.800 . 6.000 3.975 3.488 4.238 . 0 0 "[ . 1 . 2]" 3
200 1 12 CYS HB3 1 16 GLY H 1.800 . 3.500 2.228 1.977 2.418 . 0 0 "[ . 1 . 2]" 3
201 1 12 CYS HB2 1 16 GLY H 1.800 . 5.000 3.986 3.715 4.177 . 0 0 "[ . 1 . 2]" 3
202 1 12 CYS HB3 1 17 LYS H 1.800 . 3.500 2.126 1.943 2.334 . 0 0 "[ . 1 . 2]" 3
203 1 12 CYS HB2 1 17 LYS H 1.800 . 5.000 3.059 2.862 3.298 . 0 0 "[ . 1 . 2]" 3
204 1 10 VAL QG 1 19 VAL H 1.800 . 7.400 3.741 3.127 4.378 . 0 0 "[ . 1 . 2]" 3
205 1 9 THR HB 1 21 TRP H 1.800 . 5.000 4.631 4.378 5.030 0.030 15 0 "[ . 1 . 2]" 3
206 1 9 THR MG 1 21 TRP H 1.800 . 6.000 3.032 2.621 3.542 . 0 0 "[ . 1 . 2]" 3
207 1 7 THR MG 1 21 TRP H 1.800 . 6.000 3.343 2.782 4.551 . 0 0 "[ . 1 . 2]" 3
208 1 19 VAL MG1 1 28 ARG H 1.800 . 6.000 4.337 3.446 4.562 . 0 0 "[ . 1 . 2]" 3
209 1 19 VAL HB 1 30 PHE H 1.800 . 5.000 4.111 3.676 4.936 . 0 0 "[ . 1 . 2]" 3
210 1 19 VAL QG 1 30 PHE H 1.800 . 7.400 3.621 3.248 3.991 . 0 0 "[ . 1 . 2]" 3
211 1 19 VAL MG2 1 31 CYS H 1.800 . 6.000 3.236 2.685 3.723 . 0 0 "[ . 1 . 2]" 3
212 1 12 CYS HB2 1 31 CYS H 1.800 . 5.000 3.117 2.428 4.948 . 0 0 "[ . 1 . 2]" 3
213 1 27 PHE QB 1 32 SER H 1.800 . 6.000 4.916 4.072 5.158 . 0 0 "[ . 1 . 2]" 3
214 1 32 SER H 1 35 CYS QB 1.800 . 6.000 2.326 2.078 2.509 . 0 0 "[ . 1 . 2]" 3
215 1 35 CYS H 1 37 LEU QB 1.800 . 6.000 4.643 4.448 4.785 . 0 0 "[ . 1 . 2]" 3
216 1 30 PHE QB 1 36 GLN H 1.800 . 6.000 3.121 2.820 3.553 . 0 0 "[ . 1 . 2]" 3
217 1 36 GLN H 1 37 LEU QD 1.800 . 7.400 5.165 4.857 5.340 . 0 0 "[ . 1 . 2]" 3
218 1 37 LEU QB 1 39 ASP H 1.800 . 6.000 4.264 4.222 4.327 . 0 0 "[ . 1 . 2]" 3
219 1 41 GLY H 1 43 TRP HZ2 1.800 . 5.000 5.065 5.018 5.105 0.105 3 0 "[ . 1 . 2]" 3
220 1 9 THR HA 1 20 VAL HA 1.800 . 4.000 2.355 1.818 2.615 . 0 0 "[ . 1 . 2]" 3
221 1 11 ASN HA 1 18 THR HA 1.800 . 4.000 2.288 1.778 2.436 0.022 4 0 "[ . 1 . 2]" 3
222 1 12 CYS HA 1 30 PHE HA 1.800 . 5.000 2.856 2.413 3.386 . 0 0 "[ . 1 . 2]" 3
223 1 8 ILE HA 1 9 THR MG 1.800 . 6.000 3.707 3.465 4.007 . 0 0 "[ . 1 . 2]" 3
224 1 9 THR HA 1 18 THR MG 1.800 . 6.000 4.022 3.758 4.159 . 0 0 "[ . 1 . 2]" 3
225 1 9 THR HA 1 20 VAL MG1 1.800 . 6.000 4.877 3.998 4.998 . 0 0 "[ . 1 . 2]" 3
226 1 11 ASN HA 1 12 CYS HB3 1.800 . 5.000 4.894 4.816 4.976 . 0 0 "[ . 1 . 2]" 3
227 1 11 ASN HA 1 12 CYS HB2 1.800 . 5.000 4.443 4.398 4.496 . 0 0 "[ . 1 . 2]" 3
228 1 11 ASN HA 1 18 THR MG 1.800 . 6.000 3.850 3.353 4.070 . 0 0 "[ . 1 . 2]" 3
229 1 11 ASN HA 1 19 VAL MG2 1.800 . 6.000 3.793 3.590 4.134 . 0 0 "[ . 1 . 2]" 3
230 1 12 CYS HA 1 19 VAL MG2 1.800 . 6.000 4.273 4.004 4.665 . 0 0 "[ . 1 . 2]" 3
231 1 14 THR MG 1 15 CYS HA 1.800 . 6.000 3.602 3.451 3.734 . 0 0 "[ . 1 . 2]" 3
232 1 18 THR HA 1 19 VAL MG2 1.800 . 6.000 3.745 3.555 3.983 . 0 0 "[ . 1 . 2]" 3
233 1 18 THR MG 1 19 VAL HA 1.800 . 6.000 4.028 3.911 4.215 . 0 0 "[ . 1 . 2]" 3
234 1 19 VAL HA 1 20 VAL MG1 1.800 . 6.000 3.951 3.572 4.169 . 0 0 "[ . 1 . 2]" 3
235 1 9 THR MG 1 20 VAL HA 1.800 . 6.000 1.903 1.737 2.162 0.063 5 0 "[ . 1 . 2]" 3
236 1 19 VAL MG1 1 20 VAL HA 1.800 . 6.000 4.305 4.158 4.487 . 0 0 "[ . 1 . 2]" 3
237 1 19 VAL MG1 1 21 TRP HA 1.800 . 6.000 4.369 3.654 4.584 . 0 0 "[ . 1 . 2]" 3
238 1 10 VAL QG 1 21 TRP HA 1.800 . 7.400 3.688 3.114 4.619 . 0 0 "[ . 1 . 2]" 3
239 1 20 VAL MG2 1 21 TRP HA 1.800 . 6.000 3.920 3.647 4.161 . 0 0 "[ . 1 . 2]" 3
240 1 20 VAL MG2 1 22 GLY QA 1.800 . 7.000 4.374 4.071 4.899 . 0 0 "[ . 1 . 2]" 3
241 1 19 VAL MG1 1 28 ARG HA 1.800 . 5.000 2.809 2.293 4.345 . 0 0 "[ . 1 . 2]" 3
242 1 21 TRP HZ3 1 29 PRO HA 1.800 . 5.000 3.037 2.348 4.701 . 0 0 "[ . 1 . 2]" 3
243 1 21 TRP HE3 1 29 PRO HA 1.800 . 5.000 3.142 2.807 3.426 . 0 0 "[ . 1 . 2]" 3
244 1 19 VAL HB 1 29 PRO HA 1.800 . 5.000 4.566 3.134 4.902 . 0 0 "[ . 1 . 2]" 3
245 1 28 ARG QB 1 29 PRO HA 1.800 . 6.000 4.015 3.878 4.438 . 0 0 "[ . 1 . 2]" 3
246 1 28 ARG HA 1 29 PRO HA 1.800 . 5.000 4.729 4.368 4.799 . 0 0 "[ . 1 . 2]" 3
247 1 13 PRO QD 1 30 PHE HA 1.800 . 6.000 3.371 3.083 3.757 . 0 0 "[ . 1 . 2]" 3
248 1 19 VAL MG2 1 30 PHE HA 1.800 . 6.000 3.468 3.095 4.470 . 0 0 "[ . 1 . 2]" 3
249 1 12 CYS HB2 1 31 CYS HA 1.800 . 5.000 4.519 3.929 4.843 . 0 0 "[ . 1 . 2]" 3
250 1 19 VAL MG1 1 31 CYS HA 1.800 . 6.000 2.815 2.185 3.796 . 0 0 "[ . 1 . 2]" 3
251 1 19 VAL MG2 1 31 CYS HA 1.800 . 6.000 2.047 1.659 2.486 0.141 19 0 "[ . 1 . 2]" 3
252 1 27 PHE QE 1 32 SER HA 1.800 . 7.400 4.090 3.806 5.166 . 0 0 "[ . 1 . 2]" 3
253 1 30 PHE QB 1 36 GLN HA 1.800 . 6.000 3.642 3.176 3.794 . 0 0 "[ . 1 . 2]" 3
254 1 37 LEU HG 1 43 TRP HA 1.800 . 5.000 5.109 5.059 5.167 0.167 17 0 "[ . 1 . 2]" 3
255 1 7 THR HB 1 9 THR MG 1.800 . 6.000 4.438 4.010 4.917 . 0 0 "[ . 1 . 2]" 3
256 1 7 THR HB 1 20 VAL MG2 1.800 . 6.000 3.854 3.095 4.578 . 0 0 "[ . 1 . 2]" 3
257 1 7 THR MG 1 20 VAL MG2 1.800 . 7.000 2.059 1.631 4.491 0.169 4 0 "[ . 1 . 2]" 3
258 1 7 THR MG 1 20 VAL HB 1.800 . 6.000 4.137 3.730 4.441 . 0 0 "[ . 1 . 2]" 3
259 1 7 THR MG 1 24 ILE MG 1.800 . 7.000 3.230 1.948 4.239 . 0 0 "[ . 1 . 2]" 3
260 1 7 THR MG 1 24 ILE MD 1.800 . 7.000 2.859 1.655 4.118 0.145 1 0 "[ . 1 . 2]" 3
261 1 8 ILE MG 1 21 TRP QB 1.800 . 7.000 4.159 2.614 4.780 . 0 0 "[ . 1 . 2]" 3
262 1 8 ILE HB 1 21 TRP QB 1.800 . 6.000 3.542 2.018 4.387 . 0 0 "[ . 1 . 2]" 3
263 1 9 THR HB 1 18 THR MG 1.800 . 6.000 1.977 1.863 2.093 . 0 0 "[ . 1 . 2]" 3
264 1 9 THR MG 1 18 THR HB 1.800 . 6.000 4.731 4.588 4.877 . 0 0 "[ . 1 . 2]" 3
265 1 9 THR MG 1 18 THR MG 1.800 . 7.000 2.624 2.464 2.743 . 0 0 "[ . 1 . 2]" 3
266 1 9 THR MG 1 20 VAL MG1 1.800 . 7.000 4.028 2.252 4.316 . 0 0 "[ . 1 . 2]" 3
267 1 9 THR MG 1 20 VAL HB 1.800 . 6.000 3.157 2.399 3.598 . 0 0 "[ . 1 . 2]" 3
268 1 10 VAL QG 1 19 VAL HB 1.800 . 6.400 3.036 2.168 4.201 . 0 0 "[ . 1 . 2]" 3
269 1 10 VAL QG 1 19 VAL MG1 1.800 . 7.400 3.706 3.142 4.521 . 0 0 "[ . 1 . 2]" 3
270 1 10 VAL QG 1 29 PRO QB 1.800 . 8.400 3.442 1.928 4.213 . 0 0 "[ . 1 . 2]" 3
271 1 10 VAL QG 1 21 TRP HE3 1.800 . 7.400 2.702 1.783 5.013 0.017 7 0 "[ . 1 . 2]" 3
272 1 12 CYS HB3 1 15 CYS HB3 1.800 . 5.000 4.910 4.766 5.026 0.026 1 0 "[ . 1 . 2]" 3
273 1 12 CYS HB3 1 19 VAL MG2 1.800 . 7.000 4.218 3.983 4.655 . 0 0 "[ . 1 . 2]" 3
274 1 12 CYS HB2 1 19 VAL MG2 1.800 . 7.000 2.891 2.660 3.307 . 0 0 "[ . 1 . 2]" 3
275 1 12 CYS QB 1 31 CYS QB 1.800 . 7.000 2.848 1.708 4.045 0.092 19 0 "[ . 1 . 2]" 3
276 1 13 PRO QD 1 30 PHE QD 1.800 . 8.400 2.793 2.036 3.039 . 0 0 "[ . 1 . 2]" 3
277 1 14 THR MG 1 35 CYS QB 1.800 . 7.000 3.383 3.150 3.677 . 0 0 "[ . 1 . 2]" 3
278 1 14 THR MG 1 38 ILE MD 1.800 . 7.000 2.833 1.706 4.586 0.094 19 0 "[ . 1 . 2]" 3
279 1 14 THR MG 1 38 ILE MG 1.800 . 7.000 2.627 2.154 2.890 . 0 0 "[ . 1 . 2]" 3
280 1 14 THR MG 1 38 ILE HB 1.800 . 6.000 2.372 1.880 2.701 . 0 0 "[ . 1 . 2]" 3
281 1 14 THR MG 1 15 CYS HB3 1.800 . 4.500 3.255 3.074 3.463 . 0 0 "[ . 1 . 2]" 3
282 1 14 THR MG 1 15 CYS HB2 1.800 . 6.000 4.641 4.499 4.787 . 0 0 "[ . 1 . 2]" 3
283 1 17 LYS QG 1 31 CYS QB 1.800 . 7.000 3.806 2.393 4.913 . 0 0 "[ . 1 . 2]" 3
284 1 20 VAL HB 1 24 ILE MG 1.800 . 6.000 3.843 3.004 4.247 . 0 0 "[ . 1 . 2]" 3
285 1 20 VAL HB 1 24 ILE MD 1.800 . 6.000 4.321 4.078 4.568 . 0 0 "[ . 1 . 2]" 3
286 1 19 VAL MG2 1 31 CYS HB3 1.800 . 7.000 2.426 2.026 3.832 . 0 0 "[ . 1 . 2]" 3
287 1 19 VAL MG2 1 31 CYS HB2 1.800 . 4.500 3.088 2.033 3.771 . 0 0 "[ . 1 . 2]" 3
288 1 26 PRO QB 1 27 PHE QE 1.800 . 8.400 5.494 3.561 6.039 . 0 0 "[ . 1 . 2]" 3
289 1 26 PRO QG 1 27 PHE QD 1.800 . 8.400 4.275 2.376 4.763 . 0 0 "[ . 1 . 2]" 3
290 1 30 PHE QB 1 35 CYS QB 1.800 . 7.000 2.766 2.078 3.193 . 0 0 "[ . 1 . 2]" 3
291 1 30 PHE QB 1 36 GLN QB 1.800 . 7.000 2.429 2.249 2.600 . 0 0 "[ . 1 . 2]" 3
292 1 30 PHE QB 1 36 GLN QG 1.800 . 7.000 3.639 3.162 3.955 . 0 0 "[ . 1 . 2]" 3
293 1 30 PHE QD 1 35 CYS QB 1.800 . 8.000 2.347 1.818 4.251 . 0 0 "[ . 1 . 2]" 3
294 1 30 PHE QD 1 39 ASP QB 1.800 . 8.000 3.786 3.569 4.339 . 0 0 "[ . 1 . 2]" 3
295 1 33 LYS QE 1 37 LEU QD 1.800 . 8.400 3.457 2.195 4.280 . 0 0 "[ . 1 . 2]" 3
296 1 36 GLN QG 1 40 LEU HG 1.800 . 6.000 4.734 4.185 5.164 . 0 0 "[ . 1 . 2]" 3
297 1 37 LEU QD 1 42 GLU QB 1.800 . 8.400 4.978 4.692 5.149 . 0 0 "[ . 1 . 2]" 3
298 1 37 LEU HG 1 43 TRP HE3 1.800 . 5.000 3.905 3.809 3.988 . 0 0 "[ . 1 . 2]" 3
299 1 37 LEU HG 1 43 TRP HZ3 1.800 . 5.000 4.953 4.752 5.087 0.087 11 0 "[ . 1 . 2]" 3
300 1 38 ILE MG 1 43 TRP QB 1.800 . 7.000 4.801 4.531 4.883 . 0 0 "[ . 1 . 2]" 3
301 1 38 ILE MD 1 43 TRP QB 1.800 . 7.000 4.778 2.804 5.155 . 0 0 "[ . 1 . 2]" 3
302 1 40 LEU QB 1 43 TRP HZ2 1.800 . 6.000 3.041 2.907 3.131 . 0 0 "[ . 1 . 2]" 3
303 1 40 LEU HG 1 43 TRP HZ2 1.800 . 5.000 4.658 2.865 4.878 . 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 6
_Distance_constraint_stats_list.Viol_count 39
_Distance_constraint_stats_list.Viol_total 17.997
_Distance_constraint_stats_list.Viol_max 0.050
_Distance_constraint_stats_list.Viol_rms 0.0137
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0231
_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 10 VAL 0.578 0.048 6 0 "[ . 1 . 2]"
1 12 CYS 0.321 0.050 20 0 "[ . 1 . 2]"
1 17 LYS 0.321 0.050 20 0 "[ . 1 . 2]"
1 19 VAL 0.578 0.048 6 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 12 CYS H 1 17 LYS O 1.800 . 2.200 1.837 1.793 1.913 0.007 20 0 "[ . 1 . 2]" 4
2 1 12 CYS N 1 17 LYS O 2.800 2.800 3.300 2.786 2.750 2.820 0.050 20 0 "[ . 1 . 2]" 4
3 1 10 VAL H 1 19 VAL O 1.800 . 2.200 2.054 1.901 2.173 . 0 0 "[ . 1 . 2]" 4
4 1 10 VAL N 1 19 VAL O 2.800 2.800 3.300 2.790 2.752 3.042 0.048 6 0 "[ . 1 . 2]" 4
5 1 10 VAL O 1 19 VAL H 1.800 . 2.200 1.957 1.841 2.143 . 0 0 "[ . 1 . 2]" 4
6 1 10 VAL O 1 19 VAL N 2.800 2.800 3.300 2.879 2.789 3.043 0.011 2 0 "[ . 1 . 2]" 4
stop_
save_
Contact the webmaster for help, if required. Friday, May 17, 2024 9:33:00 PM GMT (wattos1)