NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
530650 |
4a54   |
18042 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_4a54
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 40
_Distance_constraint_stats_list.Viol_count 27
_Distance_constraint_stats_list.Viol_total 97.777
_Distance_constraint_stats_list.Viol_max 0.463
_Distance_constraint_stats_list.Viol_rms 0.0416
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0051
_Distance_constraint_stats_list.Viol_average_violations_only 0.1646
_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 4 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 37 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 45 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 46 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 48 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 49 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 52 LYS 4.444 0.463 16 0 "[ . 1 . 2 ]"
1 54 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 56 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 57 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 58 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 59 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 60 LEU 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 30 PHE H 1 30 PHE HA 2.700 2.700 7.700 2.972 2.968 2.975 . 0 0 "[ . 1 . 2 ]" 1
2 1 21 SER H 1 21 SER HA 2.700 2.700 7.700 2.993 2.977 3.001 . 0 0 "[ . 1 . 2 ]" 1
3 1 27 ILE H 1 27 ILE HA 2.700 2.700 7.700 2.870 2.862 2.876 . 0 0 "[ . 1 . 2 ]" 1
4 1 23 ALA H 1 23 ALA HA 2.700 2.700 7.700 2.966 2.963 2.968 . 0 0 "[ . 1 . 2 ]" 1
5 1 52 LYS HA 1 52 LYS HG2 2.700 2.700 8.200 3.020 2.581 3.722 0.119 4 0 "[ . 1 . 2 ]" 1
6 1 12 ASN H 1 12 ASN HA 2.700 2.700 7.700 2.955 2.950 2.961 . 0 0 "[ . 1 . 2 ]" 1
7 1 59 ILE H 1 59 ILE HA 2.700 2.700 7.700 2.946 2.941 2.950 . 0 0 "[ . 1 . 2 ]" 1
8 1 24 ARG H 1 24 ARG HA 2.700 2.700 7.700 2.985 2.976 3.002 . 0 0 "[ . 1 . 2 ]" 1
9 1 4 SER H 1 4 SER HA 2.700 2.700 7.700 2.981 2.965 2.985 . 0 0 "[ . 1 . 2 ]" 1
10 1 45 SER H 1 45 SER HA 2.700 2.700 7.700 3.009 3.005 3.012 . 0 0 "[ . 1 . 2 ]" 1
11 1 31 ASP H 1 31 ASP HA 2.700 2.700 7.700 2.982 2.980 2.984 . 0 0 "[ . 1 . 2 ]" 1
12 1 15 VAL H 1 15 VAL HA 2.700 2.700 7.700 2.992 2.989 2.995 . 0 0 "[ . 1 . 2 ]" 1
13 1 26 VAL H 1 26 VAL HA 2.700 2.700 7.700 2.974 2.972 2.976 . 0 0 "[ . 1 . 2 ]" 1
14 1 46 THR H 1 46 THR HA 2.700 2.700 7.700 2.986 2.975 3.001 . 0 0 "[ . 1 . 2 ]" 1
15 1 57 LEU H 1 57 LEU HA 2.700 2.700 7.700 3.001 2.999 3.002 . 0 0 "[ . 1 . 2 ]" 1
16 1 52 LYS H 1 52 LYS QD 4.000 4.000 9.500 4.039 3.537 4.553 0.463 16 0 "[ . 1 . 2 ]" 1
17 1 14 GLU H 1 14 GLU HA 2.700 2.700 7.700 2.999 2.996 3.002 . 0 0 "[ . 1 . 2 ]" 1
18 1 13 VAL H 1 13 VAL HA 2.700 2.700 7.700 2.981 2.978 2.987 . 0 0 "[ . 1 . 2 ]" 1
19 1 58 ARG H 1 58 ARG HA 2.700 2.700 7.700 2.966 2.962 2.970 . 0 0 "[ . 1 . 2 ]" 1
20 1 16 LEU H 1 16 LEU HA 2.700 2.700 7.700 2.975 2.973 2.976 . 0 0 "[ . 1 . 2 ]" 1
21 1 54 ILE H 1 54 ILE HA 2.700 2.700 7.700 2.929 2.923 2.942 . 0 0 "[ . 1 . 2 ]" 1
22 1 41 LEU H 1 41 LEU HA 2.700 2.700 7.700 2.939 2.937 2.942 . 0 0 "[ . 1 . 2 ]" 1
23 1 47 LYS H 1 47 LYS HA 2.700 2.700 7.700 2.973 2.970 2.976 . 0 0 "[ . 1 . 2 ]" 1
24 1 39 LEU H 1 39 LEU HA 2.700 2.700 7.700 3.005 3.000 3.008 . 0 0 "[ . 1 . 2 ]" 1
25 1 29 ASN H 1 29 ASN HA 2.700 2.700 7.700 2.940 2.933 2.946 . 0 0 "[ . 1 . 2 ]" 1
26 1 60 LEU H 1 60 LEU HA 2.700 2.700 7.700 2.943 2.931 2.949 . 0 0 "[ . 1 . 2 ]" 1
27 1 37 LEU H 1 37 LEU HA 2.700 2.700 7.700 3.006 3.004 3.008 . 0 0 "[ . 1 . 2 ]" 1
28 1 49 ILE H 1 49 ILE HA 2.700 2.700 7.700 3.002 3.001 3.004 . 0 0 "[ . 1 . 2 ]" 1
29 1 17 LEU H 1 17 LEU HA 2.700 2.700 7.700 2.976 2.962 2.989 . 0 0 "[ . 1 . 2 ]" 1
30 1 52 LYS HA 1 52 LYS HG3 2.700 2.700 8.200 2.875 2.639 3.747 0.061 10 0 "[ . 1 . 2 ]" 1
31 1 22 LYS H 1 22 LYS HA 2.700 2.700 7.700 2.997 2.975 2.999 . 0 0 "[ . 1 . 2 ]" 1
32 1 50 VAL H 1 50 VAL HA 2.700 2.700 7.700 2.942 2.940 2.943 . 0 0 "[ . 1 . 2 ]" 1
33 1 11 SER H 1 11 SER HA 2.700 2.700 7.700 2.915 2.910 2.921 . 0 0 "[ . 1 . 2 ]" 1
34 1 9 TYR H 1 9 TYR HA 2.700 2.700 7.700 2.878 2.877 2.880 . 0 0 "[ . 1 . 2 ]" 1
35 1 36 ILE H 1 36 ILE HA 2.700 2.700 7.700 3.014 3.008 3.017 . 0 0 "[ . 1 . 2 ]" 1
36 1 28 THR H 1 28 THR HA 2.700 2.700 7.700 2.995 2.993 2.997 . 0 0 "[ . 1 . 2 ]" 1
37 1 56 ASP H 1 56 ASP HA 2.700 2.700 7.700 2.933 2.929 2.941 . 0 0 "[ . 1 . 2 ]" 1
38 1 40 ARG H 1 40 ARG HA 2.700 2.700 7.700 2.986 2.977 2.994 . 0 0 "[ . 1 . 2 ]" 1
39 1 48 SER H 1 48 SER HA 2.700 2.700 7.700 2.973 2.970 2.978 . 0 0 "[ . 1 . 2 ]" 1
40 1 38 GLN H 1 38 GLN HA 2.700 2.700 7.700 2.964 2.961 2.966 . 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 46
_Distance_constraint_stats_list.Viol_count 351
_Distance_constraint_stats_list.Viol_total 1148.059
_Distance_constraint_stats_list.Viol_max 1.764
_Distance_constraint_stats_list.Viol_rms 0.1933
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0516
_Distance_constraint_stats_list.Viol_average_violations_only 0.1487
_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 4 SER 0.160 0.026 10 0 "[ . 1 . 2 ]"
1 5 VAL 5.486 0.779 5 7 "[ + ** 1* *. -2* ]"
1 6 ALA 26.019 1.764 14 22 [***********-*+********]
1 7 ASP 0.160 0.026 10 0 "[ . 1 . 2 ]"
1 8 PHE 0.019 0.006 11 0 "[ . 1 . 2 ]"
1 9 TYR 31.486 1.764 14 22 [*************+****-***]
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 LEU 0.015 0.005 15 0 "[ . 1 . 2 ]"
1 19 ASN 0.016 0.004 13 0 "[ . 1 . 2 ]"
1 20 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 SER 0.030 0.005 15 0 "[ . 1 . 2 ]"
1 27 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 ASP 2.727 0.145 15 0 "[ . 1 . 2 ]"
1 32 SER 1.050 0.063 7 0 "[ . 1 . 2 ]"
1 34 ASN 0.005 0.003 16 0 "[ . 1 . 2 ]"
1 35 SER 3.772 0.145 15 0 "[ . 1 . 2 ]"
1 41 LEU 0.148 0.015 7 0 "[ . 1 . 2 ]"
1 43 ASN 8.239 0.462 5 0 "[ . 1 . 2 ]"
1 45 SER 8.388 0.462 5 0 "[ . 1 . 2 ]"
1 50 VAL 1.810 0.093 5 0 "[ . 1 . 2 ]"
1 51 THR 1.481 0.080 13 0 "[ . 1 . 2 ]"
1 52 LYS 4.228 0.148 7 0 "[ . 1 . 2 ]"
1 53 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 54 ILE 5.321 0.148 7 0 "[ . 1 . 2 ]"
1 56 ASP 1.423 0.119 18 0 "[ . 1 . 2 ]"
2 15 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 16 ASP 0.276 0.030 10 0 "[ . 1 . 2 ]"
2 17 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 19 SER 0.385 0.030 10 0 "[ . 1 . 2 ]"
2 21 LEU 0.563 0.042 8 0 "[ . 1 . 2 ]"
2 22 LEU 0.260 0.023 10 0 "[ . 1 . 2 ]"
2 23 SER 0.094 0.022 18 0 "[ . 1 . 2 ]"
2 24 LEU 0.384 0.042 8 0 "[ . 1 . 2 ]"
2 25 LEU 0.179 0.022 17 0 "[ . 1 . 2 ]"
2 26 LYS 0.245 0.022 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 2 16 ASP HA 2 19 SER H 0.000 . 3.500 3.509 3.452 3.530 0.030 10 0 "[ . 1 . 2 ]" 2
2 2 21 LEU HA 2 25 LEU H 0.000 . 4.500 4.480 4.140 4.522 0.022 17 0 "[ . 1 . 2 ]" 2
3 2 19 SER HA 2 22 LEU H 0.000 . 3.500 3.488 3.365 3.523 0.023 10 0 "[ . 1 . 2 ]" 2
4 2 23 SER HA 2 26 LYS H 0.000 . 3.500 3.486 3.397 3.522 0.022 18 0 "[ . 1 . 2 ]" 2
5 2 21 LEU HA 2 24 LEU H 0.000 . 3.500 3.515 3.455 3.542 0.042 8 0 "[ . 1 . 2 ]" 2
6 2 15 ALA HA 2 17 ALA H 3.200 3.200 8.200 4.229 3.943 4.592 . 0 0 "[ . 1 . 2 ]" 2
7 2 22 LEU HA 2 26 LYS H 0.000 . 4.500 4.465 4.242 4.519 0.019 11 0 "[ . 1 . 2 ]" 2
8 2 21 LEU HA 2 25 LEU MD1 3.200 3.200 8.200 4.683 4.154 4.903 . 0 0 "[ . 1 . 2 ]" 2
9 1 5 VAL HA 1 8 PHE HD1 0.000 . 2.700 2.474 2.235 2.706 0.006 11 0 "[ . 1 . 2 ]" 2
10 1 5 VAL QG 1 9 TYR H 0.000 . 4.800 3.961 3.849 4.000 . 0 0 "[ . 1 . 2 ]" 2
11 1 5 VAL HA 1 8 PHE H 0.000 . 3.500 3.085 3.042 3.125 . 0 0 "[ . 1 . 2 ]" 2
12 1 17 LEU HB2 1 21 SER HB2 0.000 . 3.200 2.911 2.573 3.205 0.005 15 0 "[ . 1 . 2 ]" 2
13 1 41 LEU H 1 45 SER HB3 4.000 4.000 9.500 5.051 4.871 5.197 . 0 0 "[ . 1 . 2 ]" 2
14 1 31 ASP HA 1 34 ASN H 0.000 . 5.000 4.837 4.657 5.003 0.003 16 0 "[ . 1 . 2 ]" 2
15 1 54 ILE MG 1 56 ASP H 0.000 . 4.000 2.336 2.081 2.452 . 0 0 "[ . 1 . 2 ]" 2
16 1 6 ALA MB 1 9 TYR QE 0.000 . 4.800 4.328 3.890 5.007 0.207 21 0 "[ . 1 . 2 ]" 2
17 1 51 THR HA 1 54 ILE H 0.000 . 3.500 3.567 3.543 3.580 0.080 13 0 "[ . 1 . 2 ]" 2
18 1 5 VAL QG 1 9 TYR QD 0.000 . 4.800 2.702 2.197 3.815 . 0 0 "[ . 1 . 2 ]" 2
19 1 41 LEU HG 1 45 SER H 0.000 . 5.000 4.862 4.583 5.008 0.008 18 0 "[ . 1 . 2 ]" 2
20 1 41 LEU H 1 45 SER HB2 4.000 4.000 9.500 4.009 3.985 4.068 0.015 7 0 "[ . 1 . 2 ]" 2
21 1 5 VAL HB 1 9 TYR QE 3.200 3.200 8.700 4.047 3.147 6.003 0.053 9 0 "[ . 1 . 2 ]" 2
22 1 6 ALA MB 1 9 TYR QD 0.000 . 4.800 3.897 3.382 4.233 . 0 0 "[ . 1 . 2 ]" 2
23 1 4 SER HB2 1 6 ALA H 0.000 . 4.000 3.152 3.017 3.269 . 0 0 "[ . 1 . 2 ]" 2
24 1 7 ASP HA 1 9 TYR H 0.000 . 4.000 3.932 3.906 3.951 . 0 0 "[ . 1 . 2 ]" 2
25 1 6 ALA HA 1 9 TYR H 0.000 . 3.500 3.407 3.289 3.497 . 0 0 "[ . 1 . 2 ]" 2
26 1 19 ASN HD22 1 21 SER H 4.000 4.000 9.000 4.075 3.996 4.309 0.004 13 0 "[ . 1 . 2 ]" 2
27 1 31 ASP HB3 1 35 SER H 0.000 . 4.000 3.338 3.196 3.588 . 0 0 "[ . 1 . 2 ]" 2
28 1 54 ILE HA 1 56 ASP H 0.000 . 3.500 3.565 3.538 3.619 0.119 18 0 "[ . 1 . 2 ]" 2
29 1 50 VAL HB 1 52 LYS H 4.000 4.000 9.500 3.918 3.907 3.940 0.093 5 0 "[ . 1 . 2 ]" 2
30 1 17 LEU H 1 21 SER H 0.000 . 3.500 3.363 3.132 3.503 0.003 14 0 "[ . 1 . 2 ]" 2
31 1 41 LEU H 1 45 SER H 0.000 . 4.000 3.734 3.604 3.838 . 0 0 "[ . 1 . 2 ]" 2
32 1 31 ASP H 1 35 SER HA 0.000 . 3.500 3.624 3.598 3.645 0.145 15 0 "[ . 1 . 2 ]" 2
33 1 51 THR HA 1 54 ILE MD 0.000 . 4.000 1.943 1.919 1.959 . 0 0 "[ . 1 . 2 ]" 2
34 1 50 VAL HB 1 53 ASP H 0.000 . 5.000 3.861 3.689 4.074 . 0 0 "[ . 1 . 2 ]" 2
35 1 27 ILE MG 1 29 ASN H 0.000 . 4.800 2.583 2.529 2.649 . 0 0 "[ . 1 . 2 ]" 2
36 1 52 LYS HA 1 54 ILE H 0.000 . 3.500 3.610 3.595 3.648 0.148 7 0 "[ . 1 . 2 ]" 2
37 1 6 ALA HA 1 9 TYR QE 3.200 3.200 8.700 3.847 3.435 4.644 . 0 0 "[ . 1 . 2 ]" 2
38 1 6 ALA HA 1 9 TYR QD 4.000 4.000 9.500 2.862 2.236 3.179 1.764 14 22 [***********-*+********] 2
39 1 41 LEU QB 1 45 SER H 0.000 . 4.800 3.401 3.175 3.690 . 0 0 "[ . 1 . 2 ]" 2
40 1 50 VAL MG1 1 52 LYS H 0.000 . 4.000 2.308 2.258 2.419 . 0 0 "[ . 1 . 2 ]" 2
41 1 32 SER HA 1 35 SER H 0.000 . 3.500 3.548 3.529 3.563 0.063 7 0 "[ . 1 . 2 ]" 2
42 1 4 SER H 1 7 ASP H 0.000 . 4.000 3.957 3.780 4.026 0.026 10 0 "[ . 1 . 2 ]" 2
43 1 5 VAL QG 1 9 TYR QE 0.000 . 4.000 2.779 1.882 4.779 0.779 5 7 "[ + ** 1* *. -2* ]" 2
44 1 43 ASN QB 1 45 SER H 4.000 4.000 9.500 3.671 3.538 4.257 0.462 5 0 "[ . 1 . 2 ]" 2
45 1 17 LEU HB2 1 21 SER H 0.000 . 3.200 3.010 2.728 3.185 . 0 0 "[ . 1 . 2 ]" 2
46 1 16 LEU MD1 1 20 ASP H 0.000 . 5.800 4.324 3.999 4.736 . 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 128
_Distance_constraint_stats_list.Viol_count 357
_Distance_constraint_stats_list.Viol_total 518.756
_Distance_constraint_stats_list.Viol_max 0.178
_Distance_constraint_stats_list.Viol_rms 0.0263
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0084
_Distance_constraint_stats_list.Viol_average_violations_only 0.0660
_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 MET 0.013 0.013 20 0 "[ . 1 . 2 ]"
1 4 SER 0.013 0.013 20 0 "[ . 1 . 2 ]"
1 5 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 6 ALA 1.462 0.070 20 0 "[ . 1 . 2 ]"
1 7 ASP 1.462 0.070 20 0 "[ . 1 . 2 ]"
1 8 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 TYR 0.835 0.155 16 0 "[ . 1 . 2 ]"
1 10 GLY 0.835 0.155 16 0 "[ . 1 . 2 ]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 GLU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 16 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 ASN 1.759 0.090 10 0 "[ . 1 . 2 ]"
1 19 ASN 5.186 0.103 14 0 "[ . 1 . 2 ]"
1 20 ASP 6.830 0.136 14 0 "[ . 1 . 2 ]"
1 21 SER 3.403 0.136 14 0 "[ . 1 . 2 ]"
1 22 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 27 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 29 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 33 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 SER 0.581 0.059 3 0 "[ . 1 . 2 ]"
1 36 ILE 0.581 0.059 3 0 "[ . 1 . 2 ]"
1 37 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 39 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 40 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 41 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 42 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 43 ASN 2.184 0.116 16 0 "[ . 1 . 2 ]"
1 44 ASP 6.032 0.178 15 0 "[ . 1 . 2 ]"
1 45 SER 3.849 0.178 15 0 "[ . 1 . 2 ]"
1 46 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 47 LYS 0.109 0.049 9 0 "[ . 1 . 2 ]"
1 48 SER 0.109 0.049 9 0 "[ . 1 . 2 ]"
1 49 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 50 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 THR 1.711 0.102 16 0 "[ . 1 . 2 ]"
1 52 LYS 3.494 0.102 16 0 "[ . 1 . 2 ]"
1 53 ASP 1.783 0.090 15 0 "[ . 1 . 2 ]"
1 54 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 55 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 56 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 57 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 58 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 59 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 60 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 14 ASP 0.361 0.071 2 0 "[ . 1 . 2 ]"
2 15 ALA 0.378 0.071 2 0 "[ . 1 . 2 ]"
2 16 ASP 0.016 0.013 20 0 "[ . 1 . 2 ]"
2 17 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 18 SER 1.620 0.086 4 0 "[ . 1 . 2 ]"
2 19 SER 1.620 0.086 4 0 "[ . 1 . 2 ]"
2 21 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 22 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 23 SER 0.197 0.020 18 0 "[ . 1 . 2 ]"
2 24 LEU 0.388 0.027 1 0 "[ . 1 . 2 ]"
2 25 LEU 0.270 0.027 1 0 "[ . 1 . 2 ]"
2 26 LYS 0.079 0.014 6 0 "[ . 1 . 2 ]"
2 27 SER 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 2 15 ALA HA 2 16 ASP H 3.200 3.200 8.200 3.525 3.418 3.579 . 0 0 "[ . 1 . 2 ]" 3
2 2 15 ALA H 2 16 ASP H 0.000 . 2.700 2.643 2.608 2.713 0.013 20 0 "[ . 1 . 2 ]" 3
3 2 14 ASP HA 2 15 ALA H 0.000 . 2.700 2.511 2.205 2.771 0.071 2 0 "[ . 1 . 2 ]" 3
4 2 24 LEU HA 2 25 LEU H 3.200 3.200 8.200 3.571 3.565 3.576 . 0 0 "[ . 1 . 2 ]" 3
5 2 23 SER HA 2 24 LEU H 3.200 3.200 8.200 3.558 3.553 3.569 . 0 0 "[ . 1 . 2 ]" 3
6 2 25 LEU HA 2 26 LYS H 3.200 3.200 8.200 3.550 3.537 3.562 . 0 0 "[ . 1 . 2 ]" 3
7 2 25 LEU H 2 26 LYS H 0.000 . 2.700 2.700 2.681 2.714 0.014 6 0 "[ . 1 . 2 ]" 3
8 2 16 ASP HA 2 17 ALA H 3.200 3.200 8.200 3.530 3.512 3.549 . 0 0 "[ . 1 . 2 ]" 3
9 2 23 SER H 2 24 LEU H 0.000 . 2.700 2.709 2.699 2.720 0.020 18 0 "[ . 1 . 2 ]" 3
10 2 18 SER HA 2 19 SER H 3.200 3.200 8.200 3.545 3.538 3.560 . 0 0 "[ . 1 . 2 ]" 3
11 2 17 ALA HA 2 18 SER H 3.200 3.200 8.200 3.560 3.537 3.589 . 0 0 "[ . 1 . 2 ]" 3
12 2 18 SER H 2 19 SER H 0.000 . 2.700 2.774 2.765 2.786 0.086 4 0 "[ . 1 . 2 ]" 3
13 2 22 LEU HA 2 23 SER H 3.200 3.200 8.200 3.557 3.546 3.569 . 0 0 "[ . 1 . 2 ]" 3
14 2 26 LYS H 2 27 SER H 0.000 . 2.700 2.523 2.491 2.578 . 0 0 "[ . 1 . 2 ]" 3
15 2 24 LEU H 2 25 LEU H 0.000 . 2.700 2.708 2.689 2.727 0.027 1 0 "[ . 1 . 2 ]" 3
16 2 21 LEU HA 2 22 LEU H 3.200 3.200 8.200 3.574 3.563 3.581 . 0 0 "[ . 1 . 2 ]" 3
17 2 22 LEU H 2 23 SER H 0.000 . 2.700 2.595 2.570 2.647 . 0 0 "[ . 1 . 2 ]" 3
18 1 26 VAL H 1 27 ILE H 3.200 3.200 8.200 4.495 4.451 4.535 . 0 0 "[ . 1 . 2 ]" 3
19 1 59 ILE HA 1 60 LEU H 0.000 . 2.700 2.237 2.227 2.250 . 0 0 "[ . 1 . 2 ]" 3
20 1 37 LEU H 1 38 GLN H 3.200 3.200 8.200 4.305 4.277 4.330 . 0 0 "[ . 1 . 2 ]" 3
21 1 17 LEU HA 1 18 ASN HB3 0.000 . 5.000 4.643 4.608 4.683 . 0 0 "[ . 1 . 2 ]" 3
22 1 53 ASP H 1 54 ILE H 0.000 . 2.700 2.628 2.576 2.672 . 0 0 "[ . 1 . 2 ]" 3
23 1 46 THR H 1 47 LYS H 3.200 3.200 8.200 4.564 4.475 4.617 . 0 0 "[ . 1 . 2 ]" 3
24 1 8 PHE HA 1 9 TYR H 3.200 3.200 8.200 3.284 3.254 3.298 . 0 0 "[ . 1 . 2 ]" 3
25 1 13 VAL HA 1 14 GLU H 0.000 . 2.700 2.409 2.378 2.435 . 0 0 "[ . 1 . 2 ]" 3
26 1 7 ASP HA 1 8 PHE H 3.200 3.200 8.200 3.537 3.529 3.550 . 0 0 "[ . 1 . 2 ]" 3
27 1 39 LEU H 1 40 ARG H 3.200 3.200 8.200 4.330 4.218 4.347 . 0 0 "[ . 1 . 2 ]" 3
28 1 39 LEU HA 1 40 ARG H 0.000 . 2.700 2.208 2.199 2.220 . 0 0 "[ . 1 . 2 ]" 3
29 1 12 ASN HA 1 13 VAL H 0.000 . 2.700 2.194 2.185 2.206 . 0 0 "[ . 1 . 2 ]" 3
30 1 57 LEU HA 1 58 ARG H 0.000 . 2.700 2.296 2.280 2.350 . 0 0 "[ . 1 . 2 ]" 3
31 1 36 ILE H 1 37 LEU H 3.200 3.200 8.200 4.412 4.387 4.452 . 0 0 "[ . 1 . 2 ]" 3
32 1 54 ILE H 1 55 LYS H 3.200 3.200 8.200 4.552 4.528 4.591 . 0 0 "[ . 1 . 2 ]" 3
33 1 45 SER H 1 46 THR H 3.200 3.200 8.200 4.443 4.421 4.480 . 0 0 "[ . 1 . 2 ]" 3
34 1 14 GLU H 1 15 VAL H 3.200 3.200 8.200 4.471 4.427 4.567 . 0 0 "[ . 1 . 2 ]" 3
35 1 7 ASP H 1 8 PHE H 0.000 . 2.700 2.595 2.588 2.599 . 0 0 "[ . 1 . 2 ]" 3
36 1 17 LEU HA 1 18 ASN H 0.000 . 2.700 2.447 2.375 2.497 . 0 0 "[ . 1 . 2 ]" 3
37 1 10 GLY H 1 11 SER H 0.000 . 2.700 2.627 2.597 2.659 . 0 0 "[ . 1 . 2 ]" 3
38 1 11 SER H 1 12 ASN H 3.200 3.200 8.200 4.621 4.598 4.650 . 0 0 "[ . 1 . 2 ]" 3
39 1 19 ASN H 1 20 ASP H 0.000 . 2.700 2.786 2.771 2.803 0.103 14 0 "[ . 1 . 2 ]" 3
40 1 22 LYS HA 1 23 ALA H 0.000 . 2.700 2.266 2.224 2.297 . 0 0 "[ . 1 . 2 ]" 3
41 1 33 SER H 1 34 ASN H 0.000 . 3.500 2.803 2.724 2.859 . 0 0 "[ . 1 . 2 ]" 3
42 1 50 VAL H 1 51 THR H 3.200 3.200 8.200 4.586 4.579 4.595 . 0 0 "[ . 1 . 2 ]" 3
43 1 35 SER HA 1 36 ILE H 0.000 . 2.700 2.518 2.504 2.527 . 0 0 "[ . 1 . 2 ]" 3
44 1 33 SER QB 1 34 ASN H 0.000 . 3.500 2.426 2.321 2.569 . 0 0 "[ . 1 . 2 ]" 3
45 1 53 ASP HA 1 54 ILE H 3.200 3.200 8.200 3.338 3.304 3.386 . 0 0 "[ . 1 . 2 ]" 3
46 1 48 SER H 1 49 ILE H 3.200 3.200 8.200 4.473 4.427 4.492 . 0 0 "[ . 1 . 2 ]" 3
47 1 49 ILE HA 1 50 VAL H 0.000 . 2.700 2.236 2.226 2.255 . 0 0 "[ . 1 . 2 ]" 3
48 1 11 SER HA 1 12 ASN H 0.000 . 2.700 2.238 2.225 2.270 . 0 0 "[ . 1 . 2 ]" 3
49 1 16 LEU HA 1 17 LEU H 0.000 . 2.700 2.234 2.224 2.267 . 0 0 "[ . 1 . 2 ]" 3
50 1 52 LYS H 1 53 ASP H 0.000 . 2.700 2.781 2.768 2.790 0.090 15 0 "[ . 1 . 2 ]" 3
51 1 12 ASN H 1 13 VAL H 3.200 3.200 8.200 4.474 4.428 4.504 . 0 0 "[ . 1 . 2 ]" 3
52 1 24 ARG H 1 25 GLY H 3.200 3.200 8.200 4.448 4.383 4.532 . 0 0 "[ . 1 . 2 ]" 3
53 1 40 ARG HA 1 41 LEU H 0.000 . 2.700 2.245 2.227 2.266 . 0 0 "[ . 1 . 2 ]" 3
54 1 16 LEU H 1 17 LEU H 3.200 3.200 8.200 4.528 4.506 4.579 . 0 0 "[ . 1 . 2 ]" 3
55 1 15 VAL HA 1 16 LEU H 0.000 . 2.700 2.212 2.193 2.221 . 0 0 "[ . 1 . 2 ]" 3
56 1 20 ASP H 1 21 SER H 0.000 . 2.700 2.743 2.736 2.810 0.110 14 0 "[ . 1 . 2 ]" 3
57 1 28 THR H 1 29 ASN H 0.000 . 2.700 2.001 1.992 2.015 . 0 0 "[ . 1 . 2 ]" 3
58 1 49 ILE H 1 50 VAL H 3.200 3.200 8.200 4.392 4.377 4.422 . 0 0 "[ . 1 . 2 ]" 3
59 1 25 GLY H 1 26 VAL H 3.200 3.200 8.200 4.387 4.376 4.399 . 0 0 "[ . 1 . 2 ]" 3
60 1 56 ASP H 1 57 LEU H 3.200 3.200 8.200 4.371 4.351 4.388 . 0 0 "[ . 1 . 2 ]" 3
61 1 44 ASP H 1 45 SER H 0.000 . 2.700 2.711 2.657 2.748 0.048 16 0 "[ . 1 . 2 ]" 3
62 1 55 LYS HA 1 56 ASP H 3.200 3.200 8.200 3.526 3.507 3.534 . 0 0 "[ . 1 . 2 ]" 3
63 1 3 MET HA 1 4 SER H 0.000 . 2.700 2.330 2.206 2.713 0.013 20 0 "[ . 1 . 2 ]" 3
64 1 40 ARG H 1 41 LEU H 3.200 3.200 8.200 4.294 4.246 4.349 . 0 0 "[ . 1 . 2 ]" 3
65 1 22 LYS H 1 23 ALA H 3.200 3.200 8.200 4.536 4.331 4.565 . 0 0 "[ . 1 . 2 ]" 3
66 1 5 VAL H 1 6 ALA H 0.000 . 2.700 2.641 2.622 2.658 . 0 0 "[ . 1 . 2 ]" 3
67 1 20 ASP HA 1 21 SER H 3.200 3.200 8.200 3.088 3.064 3.115 0.136 14 0 "[ . 1 . 2 ]" 3
68 1 21 SER HA 1 22 LYS H 0.000 . 2.700 2.285 2.232 2.450 . 0 0 "[ . 1 . 2 ]" 3
69 1 29 ASN H 1 30 PHE H 3.200 3.200 8.200 4.391 4.378 4.402 . 0 0 "[ . 1 . 2 ]" 3
70 1 24 ARG HA 1 25 GLY H 0.000 . 2.700 2.305 2.255 2.383 . 0 0 "[ . 1 . 2 ]" 3
71 1 19 ASN HA 1 20 ASP H 3.200 3.200 8.200 3.130 3.098 3.161 0.102 14 0 "[ . 1 . 2 ]" 3
72 1 54 ILE HA 1 55 LYS H 0.000 . 2.700 2.198 2.194 2.208 . 0 0 "[ . 1 . 2 ]" 3
73 1 28 THR HA 1 29 ASN H 3.200 3.200 8.200 3.557 3.532 3.568 . 0 0 "[ . 1 . 2 ]" 3
74 1 47 LYS HG2 1 48 SER H 0.000 . 4.000 3.320 2.864 4.049 0.049 9 0 "[ . 1 . 2 ]" 3
75 1 14 GLU HA 1 15 VAL H 0.000 . 2.700 2.232 2.216 2.331 . 0 0 "[ . 1 . 2 ]" 3
76 1 37 LEU HA 1 38 GLN H 0.000 . 2.700 2.196 2.191 2.202 . 0 0 "[ . 1 . 2 ]" 3
77 1 23 ALA H 1 24 ARG H 3.200 3.200 8.200 4.377 4.149 4.431 . 0 0 "[ . 1 . 2 ]" 3
78 1 55 LYS H 1 56 ASP H 0.000 . 2.700 2.249 2.237 2.275 . 0 0 "[ . 1 . 2 ]" 3
79 1 45 SER HA 1 46 THR H 0.000 . 2.700 2.231 2.219 2.270 . 0 0 "[ . 1 . 2 ]" 3
80 1 17 LEU HA 1 18 ASN HD21 0.000 . 5.000 4.774 4.010 4.952 . 0 0 "[ . 1 . 2 ]" 3
81 1 8 PHE H 1 9 TYR H 0.000 . 2.700 2.550 2.531 2.560 . 0 0 "[ . 1 . 2 ]" 3
82 1 48 SER HA 1 49 ILE H 0.000 . 2.700 2.211 2.208 2.215 . 0 0 "[ . 1 . 2 ]" 3
83 1 47 LYS HG3 1 48 SER H 0.000 . 5.000 3.747 3.031 5.014 0.014 10 0 "[ . 1 . 2 ]" 3
84 1 52 LYS HA 1 53 ASP H 3.200 3.200 8.200 3.512 3.494 3.524 . 0 0 "[ . 1 . 2 ]" 3
85 1 13 VAL H 1 14 GLU H 3.200 3.200 8.200 4.456 4.447 4.470 . 0 0 "[ . 1 . 2 ]" 3
86 1 23 ALA HA 1 24 ARG H 0.000 . 2.700 2.335 2.212 2.407 . 0 0 "[ . 1 . 2 ]" 3
87 1 59 ILE H 1 60 LEU H 3.200 3.200 8.200 4.596 4.588 4.605 . 0 0 "[ . 1 . 2 ]" 3
88 1 56 ASP HA 1 57 LEU H 0.000 . 2.700 2.354 2.310 2.383 . 0 0 "[ . 1 . 2 ]" 3
89 1 59 ILE MD 1 60 LEU H 5.000 5.000 10.500 5.195 5.179 5.209 . 0 0 "[ . 1 . 2 ]" 3
90 1 47 LYS H 1 48 SER H 3.200 3.200 8.200 4.159 4.082 4.329 . 0 0 "[ . 1 . 2 ]" 3
91 1 47 LYS HA 1 48 SER H 0.000 . 2.700 2.209 2.182 2.237 . 0 0 "[ . 1 . 2 ]" 3
92 1 51 THR H 1 52 LYS H 0.000 . 2.700 2.778 2.763 2.802 0.102 16 0 "[ . 1 . 2 ]" 3
93 1 31 ASP HA 1 32 SER H 0.000 . 2.700 2.239 2.232 2.247 . 0 0 "[ . 1 . 2 ]" 3
94 1 57 LEU H 1 58 ARG H 3.200 3.200 8.200 4.462 4.453 4.482 . 0 0 "[ . 1 . 2 ]" 3
95 1 17 LEU MD2 1 18 ASN HD21 0.000 . 5.800 4.180 3.503 4.412 . 0 0 "[ . 1 . 2 ]" 3
96 1 30 PHE H 1 31 ASP H 3.200 3.200 8.200 4.157 4.092 4.205 . 0 0 "[ . 1 . 2 ]" 3
97 1 18 ASN H 1 19 ASN H 0.000 . 2.700 2.780 2.765 2.790 0.090 10 0 "[ . 1 . 2 ]" 3
98 1 34 ASN H 1 35 SER H 0.000 . 2.700 2.291 2.269 2.338 . 0 0 "[ . 1 . 2 ]" 3
99 1 15 VAL H 1 16 LEU H 3.200 3.200 8.200 4.399 4.225 4.446 . 0 0 "[ . 1 . 2 ]" 3
100 1 21 SER H 1 22 LYS H 3.200 3.200 8.200 4.547 4.484 4.597 . 0 0 "[ . 1 . 2 ]" 3
101 1 17 LEU H 1 18 ASN H 3.200 3.200 8.200 4.596 4.571 4.618 . 0 0 "[ . 1 . 2 ]" 3
102 1 50 VAL HA 1 51 THR H 0.000 . 2.700 2.228 2.220 2.236 . 0 0 "[ . 1 . 2 ]" 3
103 1 38 GLN HA 1 39 LEU H 0.000 . 2.700 2.231 2.224 2.266 . 0 0 "[ . 1 . 2 ]" 3
104 1 26 VAL HA 1 27 ILE H 0.000 . 2.700 2.220 2.209 2.231 . 0 0 "[ . 1 . 2 ]" 3
105 1 38 GLN H 1 39 LEU H 3.200 3.200 8.200 4.551 4.539 4.599 . 0 0 "[ . 1 . 2 ]" 3
106 1 5 VAL HA 1 6 ALA H 3.200 3.200 8.200 3.526 3.523 3.529 . 0 0 "[ . 1 . 2 ]" 3
107 1 44 ASP HA 1 45 SER H 3.200 3.200 8.200 3.042 3.022 3.065 0.178 15 0 "[ . 1 . 2 ]" 3
108 1 18 ASN HA 1 19 ASN H 3.200 3.200 8.200 3.487 3.482 3.493 . 0 0 "[ . 1 . 2 ]" 3
109 1 6 ALA H 1 7 ASP H 0.000 . 2.700 2.766 2.756 2.770 0.070 20 0 "[ . 1 . 2 ]" 3
110 1 58 ARG H 1 59 ILE H 3.200 3.200 8.200 4.314 4.260 4.359 . 0 0 "[ . 1 . 2 ]" 3
111 1 9 TYR HA 1 10 GLY H 0.000 . 2.700 2.253 2.228 2.291 . 0 0 "[ . 1 . 2 ]" 3
112 1 6 ALA HA 1 7 ASP H 3.200 3.200 8.200 3.536 3.533 3.540 . 0 0 "[ . 1 . 2 ]" 3
113 1 33 SER QB 1 34 ASN HD21 0.000 . 4.700 4.002 3.837 4.198 . 0 0 "[ . 1 . 2 ]" 3
114 1 33 SER QB 1 34 ASN HD22 0.000 . 4.700 3.783 3.705 3.904 . 0 0 "[ . 1 . 2 ]" 3
115 1 34 ASN HA 1 35 SER H 3.200 3.200 8.200 3.409 3.344 3.436 . 0 0 "[ . 1 . 2 ]" 3
116 1 41 LEU H 1 42 ALA H 3.200 3.200 8.200 4.651 4.647 4.660 . 0 0 "[ . 1 . 2 ]" 3
117 1 43 ASN HA 1 44 ASP H 3.200 3.200 8.200 3.101 3.084 3.114 0.116 16 0 "[ . 1 . 2 ]" 3
118 1 51 THR HA 1 52 LYS H 3.200 3.200 8.200 3.498 3.494 3.510 . 0 0 "[ . 1 . 2 ]" 3
119 1 35 SER H 1 36 ILE H 0.000 . 3.200 3.226 3.212 3.259 0.059 3 0 "[ . 1 . 2 ]" 3
120 1 27 ILE HA 1 28 THR H 0.000 . 2.700 2.241 2.205 2.260 . 0 0 "[ . 1 . 2 ]" 3
121 1 29 ASN HA 1 30 PHE H 0.000 . 2.700 2.308 2.291 2.324 . 0 0 "[ . 1 . 2 ]" 3
122 1 36 ILE HA 1 37 LEU H 0.000 . 2.700 2.227 2.219 2.239 . 0 0 "[ . 1 . 2 ]" 3
123 1 9 TYR H 1 10 GLY H 3.200 3.200 8.200 4.645 4.602 4.681 . 0 0 "[ . 1 . 2 ]" 3
124 1 4 SER HA 1 5 VAL H 0.000 . 2.700 2.504 2.423 2.607 . 0 0 "[ . 1 . 2 ]" 3
125 1 9 TYR QB 1 10 GLY H 3.200 3.200 8.200 3.344 3.045 3.768 0.155 16 0 "[ . 1 . 2 ]" 3
126 1 58 ARG HA 1 59 ILE H 0.000 . 2.700 2.271 2.248 2.301 . 0 0 "[ . 1 . 2 ]" 3
127 1 46 THR HA 1 47 LYS H 0.000 . 2.700 2.311 2.291 2.328 . 0 0 "[ . 1 . 2 ]" 3
128 1 30 PHE HA 1 31 ASP H 0.000 . 2.700 2.198 2.188 2.201 . 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 136
_Distance_constraint_stats_list.Viol_count 559
_Distance_constraint_stats_list.Viol_total 1622.789
_Distance_constraint_stats_list.Viol_max 1.568
_Distance_constraint_stats_list.Viol_rms 0.1256
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0247
_Distance_constraint_stats_list.Viol_average_violations_only 0.1320
_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 5 VAL 28.931 1.568 7 22 [******+*******-*******]
1 9 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 SER 0.095 0.023 11 0 "[ . 1 . 2 ]"
1 12 ASN 3.792 0.164 11 0 "[ . 1 . 2 ]"
1 13 VAL 0.794 0.062 11 0 "[ . 1 . 2 ]"
1 14 GLU 5.230 0.149 3 0 "[ . 1 . 2 ]"
1 15 VAL 0.251 0.033 22 0 "[ . 1 . 2 ]"
1 16 LEU 1.680 0.090 9 0 "[ . 1 . 2 ]"
1 17 LEU 2.347 0.073 16 0 "[ . 1 . 2 ]"
1 18 ASN 0.568 0.049 16 0 "[ . 1 . 2 ]"
1 22 LYS 0.951 0.069 14 0 "[ . 1 . 2 ]"
1 23 ALA 1.531 0.090 9 0 "[ . 1 . 2 ]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 25 GLY 7.542 0.195 3 0 "[ . 1 . 2 ]"
1 26 VAL 1.406 0.073 2 0 "[ . 1 . 2 ]"
1 27 ILE 3.625 0.153 14 0 "[ . 1 . 2 ]"
1 28 THR 0.012 0.007 9 0 "[ . 1 . 2 ]"
1 29 ASN 4.451 0.122 8 0 "[ . 1 . 2 ]"
1 30 PHE 32.052 1.568 7 22 [******+*******-*******]
1 31 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 36 ILE 18.181 0.705 21 22 [***********-********+*]
1 37 LEU 3.269 0.122 8 0 "[ . 1 . 2 ]"
1 38 GLN 2.014 0.069 1 0 "[ . 1 . 2 ]"
1 39 LEU 0.007 0.007 10 0 "[ . 1 . 2 ]"
1 40 ARG 4.323 0.153 14 0 "[ . 1 . 2 ]"
1 41 LEU 2.282 0.195 3 0 "[ . 1 . 2 ]"
1 46 THR 0.016 0.009 11 0 "[ . 1 . 2 ]"
1 47 LYS 1.006 0.088 14 0 "[ . 1 . 2 ]"
1 48 SER 0.007 0.007 10 0 "[ . 1 . 2 ]"
1 49 ILE 0.797 0.045 11 0 "[ . 1 . 2 ]"
1 50 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 51 THR 15.095 0.705 21 22 [***********-********+*]
1 53 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 54 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 55 LYS 0.663 0.050 1 0 "[ . 1 . 2 ]"
1 56 ASP 1.427 0.073 16 0 "[ . 1 . 2 ]"
1 57 LEU 0.024 0.019 1 0 "[ . 1 . 2 ]"
1 58 ARG 3.001 0.081 11 0 "[ . 1 . 2 ]"
1 59 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 60 LEU 0.158 0.014 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 17 LEU HA 1 55 LYS QB 3.200 3.200 8.700 3.271 3.150 3.526 0.050 1 0 "[ . 1 . 2 ]" 4
2 1 13 VAL HA 1 60 LEU H 0.000 . 3.500 2.043 2.004 2.110 . 0 0 "[ . 1 . 2 ]" 4
3 1 12 ASN H 1 26 VAL MG1 0.000 . 5.800 3.599 3.456 3.818 . 0 0 "[ . 1 . 2 ]" 4
4 1 12 ASN QB 1 60 LEU H 0.000 . 4.800 4.270 4.127 4.312 . 0 0 "[ . 1 . 2 ]" 4
5 1 41 LEU H 1 46 THR HA 0.000 . 3.500 3.295 3.060 3.509 0.009 11 0 "[ . 1 . 2 ]" 4
6 1 31 ASP HB2 1 36 ILE H 0.000 . 4.000 3.530 3.385 3.692 . 0 0 "[ . 1 . 2 ]" 4
7 1 9 TYR QE 1 29 ASN HA 2.700 2.700 3.200 3.016 2.993 3.050 . 0 0 "[ . 1 . 2 ]" 4
8 1 14 GLU H 1 58 ARG HG3 0.000 . 3.200 2.935 2.607 3.254 0.054 2 0 "[ . 1 . 2 ]" 4
9 1 13 VAL H 1 26 VAL HA 0.000 . 3.500 3.529 3.507 3.562 0.062 11 0 "[ . 1 . 2 ]" 4
10 1 28 THR MG 1 40 ARG H 0.000 . 4.800 2.072 1.991 2.230 . 0 0 "[ . 1 . 2 ]" 4
11 1 37 LEU H 1 50 VAL HA 0.000 . 3.500 2.770 2.729 2.801 . 0 0 "[ . 1 . 2 ]" 4
12 1 27 ILE HA 1 39 LEU MD2 0.000 . 4.800 1.951 1.862 1.983 . 0 0 "[ . 1 . 2 ]" 4
13 1 39 LEU H 1 47 LYS H 0.000 . 3.500 3.102 2.751 3.248 . 0 0 "[ . 1 . 2 ]" 4
14 1 11 SER H 1 27 ILE MG 0.000 . 4.800 3.936 3.711 4.019 . 0 0 "[ . 1 . 2 ]" 4
15 1 36 ILE MD 1 51 THR H 4.000 4.000 5.000 3.314 3.295 3.408 0.705 21 22 [***********-********+*] 4
16 1 17 LEU MD2 1 55 LYS H 0.000 . 4.800 3.396 3.230 3.585 . 0 0 "[ . 1 . 2 ]" 4
17 1 12 ASN H 1 60 LEU HB2 5.000 5.000 10.500 5.866 5.716 5.991 . 0 0 "[ . 1 . 2 ]" 4
18 1 38 GLN HA 1 49 ILE H 0.000 . 3.500 3.036 2.911 3.155 . 0 0 "[ . 1 . 2 ]" 4
19 1 36 ILE MD 1 50 VAL HB 0.000 . 4.000 3.467 3.463 3.472 . 0 0 "[ . 1 . 2 ]" 4
20 1 10 GLY H 1 27 ILE HB 0.000 . 4.000 2.261 1.983 2.675 . 0 0 "[ . 1 . 2 ]" 4
21 1 14 GLU H 1 59 ILE HA 0.000 . 3.500 3.300 3.276 3.325 . 0 0 "[ . 1 . 2 ]" 4
22 1 40 ARG HA 1 46 THR HA 0.000 . 2.700 2.258 2.031 2.460 . 0 0 "[ . 1 . 2 ]" 4
23 1 37 LEU H 1 51 THR H 0.000 . 3.500 3.346 3.284 3.484 . 0 0 "[ . 1 . 2 ]" 4
24 1 29 ASN HB2 1 38 GLN H 0.000 . 4.000 4.040 4.016 4.061 0.061 12 0 "[ . 1 . 2 ]" 4
25 1 25 GLY H 1 39 LEU MD2 0.000 . 5.800 3.410 2.815 4.223 . 0 0 "[ . 1 . 2 ]" 4
26 1 5 VAL H 1 30 PHE QD 0.000 . 5.000 4.939 4.622 5.035 0.035 18 0 "[ . 1 . 2 ]" 4
27 1 17 LEU MD2 1 53 ASP HB2 0.000 . 4.800 2.730 2.328 3.271 . 0 0 "[ . 1 . 2 ]" 4
28 1 40 ARG HA 1 47 LYS H 0.000 . 3.500 3.546 3.526 3.588 0.088 14 0 "[ . 1 . 2 ]" 4
29 1 13 VAL MG2 1 25 GLY H 0.000 . 5.800 3.631 3.464 3.845 . 0 0 "[ . 1 . 2 ]" 4
30 1 29 ASN H 1 38 GLN H 0.000 . 3.500 2.840 2.810 2.865 . 0 0 "[ . 1 . 2 ]" 4
31 1 36 ILE MG 1 48 SER HA 0.000 . 5.800 4.315 4.232 4.412 . 0 0 "[ . 1 . 2 ]" 4
32 1 12 ASN QB 1 26 VAL MG2 0.000 . 5.500 2.658 2.193 3.472 . 0 0 "[ . 1 . 2 ]" 4
33 1 5 VAL QG 1 30 PHE HB3 0.000 . 5.800 2.628 2.483 2.816 . 0 0 "[ . 1 . 2 ]" 4
34 1 9 TYR QE 1 30 PHE H 0.000 . 4.000 3.153 3.020 3.445 . 0 0 "[ . 1 . 2 ]" 4
35 1 13 VAL H 1 60 LEU HB3 5.000 5.000 10.500 6.613 6.559 6.668 . 0 0 "[ . 1 . 2 ]" 4
36 1 39 LEU QB 1 47 LYS H 0.000 . 5.800 3.861 3.636 4.031 . 0 0 "[ . 1 . 2 ]" 4
37 1 13 VAL H 1 60 LEU HB2 5.000 5.000 10.500 4.995 4.986 5.022 0.014 11 0 "[ . 1 . 2 ]" 4
38 1 24 ARG HA 1 39 LEU MD1 0.000 . 4.800 4.020 4.003 4.037 . 0 0 "[ . 1 . 2 ]" 4
39 1 38 GLN QG 1 47 LYS H 0.000 . 5.800 5.179 5.169 5.201 . 0 0 "[ . 1 . 2 ]" 4
40 1 27 ILE HA 1 40 ARG H 0.000 . 3.500 3.615 3.592 3.653 0.153 14 0 "[ . 1 . 2 ]" 4
41 1 29 ASN H 1 38 GLN HB2 0.000 . 2.700 2.752 2.736 2.769 0.069 1 0 "[ . 1 . 2 ]" 4
42 1 28 THR HB 1 40 ARG H 0.000 . 5.000 4.917 4.767 5.007 0.007 9 0 "[ . 1 . 2 ]" 4
43 1 28 THR H 1 40 ARG H 0.000 . 5.000 3.863 3.768 3.951 . 0 0 "[ . 1 . 2 ]" 4
44 1 17 LEU HA 1 56 ASP H 0.000 . 4.000 4.059 4.039 4.073 0.073 16 0 "[ . 1 . 2 ]" 4
45 1 27 ILE HA 1 39 LEU HA 0.000 . 2.700 2.363 2.294 2.451 . 0 0 "[ . 1 . 2 ]" 4
46 1 10 GLY H 1 26 VAL MG1 0.000 . 4.800 3.828 3.694 4.014 . 0 0 "[ . 1 . 2 ]" 4
47 1 15 VAL HA 1 57 LEU HA 0.000 . 2.700 2.438 2.132 2.552 . 0 0 "[ . 1 . 2 ]" 4
48 1 12 ASN HA 1 26 VAL HA 0.000 . 2.700 2.051 1.991 2.172 . 0 0 "[ . 1 . 2 ]" 4
49 1 15 VAL H 1 24 ARG HA 0.000 . 3.500 2.946 2.693 3.202 . 0 0 "[ . 1 . 2 ]" 4
50 1 30 PHE HA 1 37 LEU HA 0.000 . 2.700 2.632 2.552 2.714 0.014 19 0 "[ . 1 . 2 ]" 4
51 1 12 ASN HA 1 26 VAL MG1 0.000 . 4.800 3.476 3.264 3.551 . 0 0 "[ . 1 . 2 ]" 4
52 1 35 SER HA 1 51 THR MG 0.000 . 5.800 3.825 3.508 4.066 . 0 0 "[ . 1 . 2 ]" 4
53 1 16 LEU H 1 57 LEU HA 0.000 . 3.500 3.165 2.870 3.519 0.019 1 0 "[ . 1 . 2 ]" 4
54 1 13 VAL H 1 27 ILE H 0.000 . 5.000 4.267 4.121 4.414 . 0 0 "[ . 1 . 2 ]" 4
55 1 12 ASN H 1 59 ILE MG 0.000 . 5.800 4.384 4.269 4.527 . 0 0 "[ . 1 . 2 ]" 4
56 1 11 SER H 1 27 ILE H 0.000 . 3.500 3.465 3.359 3.523 0.023 11 0 "[ . 1 . 2 ]" 4
57 1 36 ILE HA 1 51 THR H 0.000 . 3.200 2.716 2.658 2.872 . 0 0 "[ . 1 . 2 ]" 4
58 1 26 VAL HB 1 40 ARG H 0.000 . 4.000 3.566 3.450 3.719 . 0 0 "[ . 1 . 2 ]" 4
59 1 14 GLU H 1 58 ARG HD3 0.000 . 5.000 4.754 4.436 5.067 0.067 21 0 "[ . 1 . 2 ]" 4
60 1 16 LEU H 1 54 ILE MG 0.000 . 5.800 3.651 3.213 3.980 . 0 0 "[ . 1 . 2 ]" 4
61 1 10 GLY H 1 27 ILE MG 0.000 . 5.800 2.580 2.065 2.934 . 0 0 "[ . 1 . 2 ]" 4
62 1 13 VAL HA 1 60 LEU MD2 0.000 . 5.800 4.496 4.306 4.659 . 0 0 "[ . 1 . 2 ]" 4
63 1 16 LEU HA 1 22 LYS HA 0.000 . 2.700 2.439 2.220 2.694 . 0 0 "[ . 1 . 2 ]" 4
64 1 28 THR HB 1 38 GLN HB2 0.000 . 5.000 3.574 3.413 3.761 . 0 0 "[ . 1 . 2 ]" 4
65 1 15 VAL HA 1 58 ARG H 0.000 . 3.500 3.486 3.338 3.533 0.033 22 0 "[ . 1 . 2 ]" 4
66 1 14 GLU HG2 1 23 ALA H 0.000 . 4.000 3.241 2.877 3.623 . 0 0 "[ . 1 . 2 ]" 4
67 1 16 LEU MD1 1 22 LYS H 0.000 . 5.800 3.786 3.252 4.197 . 0 0 "[ . 1 . 2 ]" 4
68 1 26 VAL H 1 39 LEU HA 0.000 . 5.000 4.452 4.376 4.512 . 0 0 "[ . 1 . 2 ]" 4
69 1 30 PHE QD 1 37 LEU HA 0.000 . 4.000 3.281 3.053 3.550 . 0 0 "[ . 1 . 2 ]" 4
70 1 39 LEU H 1 48 SER HA 0.000 . 3.500 3.367 3.270 3.507 0.007 10 0 "[ . 1 . 2 ]" 4
71 1 17 LEU HA 1 54 ILE HA 0.000 . 3.500 2.494 2.155 2.759 . 0 0 "[ . 1 . 2 ]" 4
72 1 38 GLN HA 1 48 SER HA 0.000 . 2.700 2.031 1.990 2.074 . 0 0 "[ . 1 . 2 ]" 4
73 1 18 ASN H 1 55 LYS HB3 3.200 3.200 8.700 4.362 4.256 4.546 . 0 0 "[ . 1 . 2 ]" 4
74 1 38 GLN HG3 1 48 SER HA 2.700 2.700 8.200 3.672 3.402 3.838 . 0 0 "[ . 1 . 2 ]" 4
75 1 15 VAL MG1 1 55 LYS H 0.000 . 5.800 3.956 3.795 4.150 . 0 0 "[ . 1 . 2 ]" 4
76 1 12 ASN HD22 1 26 VAL MG2 0.000 . 4.000 2.472 1.936 3.019 . 0 0 "[ . 1 . 2 ]" 4
77 1 14 GLU HA 1 24 ARG HA 0.000 . 2.700 1.927 1.882 1.968 . 0 0 "[ . 1 . 2 ]" 4
78 1 29 ASN H 1 37 LEU HA 0.000 . 4.000 4.111 4.101 4.122 0.122 8 0 "[ . 1 . 2 ]" 4
79 1 16 LEU HA 1 23 ALA H 0.000 . 3.500 3.570 3.527 3.590 0.090 9 0 "[ . 1 . 2 ]" 4
80 1 25 GLY HA2 1 41 LEU HA 0.000 . 3.200 3.294 3.149 3.395 0.195 3 0 "[ . 1 . 2 ]" 4
81 1 16 LEU MD2 1 56 ASP HB3 0.000 . 5.800 3.571 3.171 4.423 . 0 0 "[ . 1 . 2 ]" 4
82 1 28 THR H 1 39 LEU HA 0.000 . 3.500 3.012 2.897 3.051 . 0 0 "[ . 1 . 2 ]" 4
83 1 10 GLY H 1 28 THR HA 3.200 3.200 8.200 3.693 3.326 4.234 . 0 0 "[ . 1 . 2 ]" 4
84 1 5 VAL QG 1 30 PHE QD 4.000 4.000 5.800 2.738 2.432 2.913 1.568 7 22 [******+*******-*******] 4
85 1 15 VAL H 1 23 ALA H 0.000 . 3.500 3.275 2.658 3.500 0.000 16 0 "[ . 1 . 2 ]" 4
86 1 26 VAL H 1 40 ARG H 0.000 . 3.500 3.491 3.314 3.573 0.073 2 0 "[ . 1 . 2 ]" 4
87 1 12 ASN HA 1 27 ILE H 0.000 . 3.500 3.545 3.511 3.591 0.091 11 0 "[ . 1 . 2 ]" 4
88 1 16 LEU HB3 1 56 ASP HB2 0.000 . 2.700 2.301 2.037 2.695 . 0 0 "[ . 1 . 2 ]" 4
89 1 14 GLU H 1 60 LEU MD2 0.000 . 4.800 3.866 3.652 4.003 . 0 0 "[ . 1 . 2 ]" 4
90 1 31 ASP H 1 36 ILE H 0.000 . 3.500 2.031 1.996 2.109 . 0 0 "[ . 1 . 2 ]" 4
91 1 13 VAL HA 1 59 ILE HA 0.000 . 2.700 2.274 2.197 2.345 . 0 0 "[ . 1 . 2 ]" 4
92 1 16 LEU H 1 56 ASP H 0.000 . 3.500 3.478 3.376 3.521 0.021 9 0 "[ . 1 . 2 ]" 4
93 1 26 VAL H 1 39 LEU MD2 0.000 . 5.800 3.785 3.280 4.255 . 0 0 "[ . 1 . 2 ]" 4
94 1 30 PHE QD 1 37 LEU MD2 0.000 . 5.800 4.008 3.663 4.370 . 0 0 "[ . 1 . 2 ]" 4
95 1 12 ASN HD21 1 26 VAL MG2 0.000 . 4.000 2.528 1.892 3.353 . 0 0 "[ . 1 . 2 ]" 4
96 1 37 LEU H 1 49 ILE H 0.000 . 3.500 3.536 3.519 3.545 0.045 11 0 "[ . 1 . 2 ]" 4
97 1 12 ASN HA 1 25 GLY H 0.000 . 4.000 4.127 4.102 4.164 0.164 11 0 "[ . 1 . 2 ]" 4
98 1 14 GLU H 1 58 ARG HD2 0.000 . 5.000 4.762 4.423 5.081 0.081 11 0 "[ . 1 . 2 ]" 4
99 1 25 GLY HA2 1 41 LEU MD1 0.000 . 4.800 2.741 2.303 3.278 . 0 0 "[ . 1 . 2 ]" 4
100 1 9 TYR QD 1 30 PHE H 0.000 . 5.000 4.701 4.610 4.878 . 0 0 "[ . 1 . 2 ]" 4
101 1 28 THR H 1 39 LEU MD2 0.000 . 5.800 3.569 3.126 3.800 . 0 0 "[ . 1 . 2 ]" 4
102 1 25 GLY HA3 1 41 LEU HA 0.000 . 4.000 2.548 2.080 2.902 . 0 0 "[ . 1 . 2 ]" 4
103 1 16 LEU MD1 1 22 LYS HA 0.000 . 4.800 2.423 2.145 2.625 . 0 0 "[ . 1 . 2 ]" 4
104 1 40 ARG QG 1 46 THR HA 0.000 . 4.000 3.243 2.345 3.460 . 0 0 "[ . 1 . 2 ]" 4
105 1 5 VAL HB 1 30 PHE QD 3.200 3.200 5.000 3.170 3.128 3.334 0.072 4 0 "[ . 1 . 2 ]" 4
106 1 11 SER H 1 27 ILE MD 0.000 . 5.800 3.134 2.710 3.646 . 0 0 "[ . 1 . 2 ]" 4
107 1 14 GLU HA 1 25 GLY H 0.000 . 3.500 3.613 3.588 3.649 0.149 3 0 "[ . 1 . 2 ]" 4
108 1 14 GLU H 1 59 ILE MG 0.000 . 5.800 4.920 4.904 4.935 . 0 0 "[ . 1 . 2 ]" 4
109 1 16 LEU MD2 1 22 LYS QE 0.000 . 6.500 3.682 3.025 4.833 . 0 0 "[ . 1 . 2 ]" 4
110 1 17 LEU H 1 22 LYS HA 0.000 . 3.500 3.543 3.512 3.569 0.069 14 0 "[ . 1 . 2 ]" 4
111 1 18 ASN H 1 55 LYS HB2 3.200 3.200 8.700 3.183 3.151 3.296 0.049 16 0 "[ . 1 . 2 ]" 4
112 1 14 GLU H 1 58 ARG HG2 0.000 . 3.200 2.976 2.649 3.281 0.081 21 0 "[ . 1 . 2 ]" 4
113 1 12 ASN HA 1 26 VAL MG2 0.000 . 4.000 2.739 2.578 3.002 . 0 0 "[ . 1 . 2 ]" 4
114 1 28 THR H 1 38 GLN HB2 0.000 . 4.000 3.482 3.451 3.537 . 0 0 "[ . 1 . 2 ]" 4
115 1 10 GLY H 1 27 ILE H 0.000 . 5.000 3.686 3.541 3.941 . 0 0 "[ . 1 . 2 ]" 4
116 1 30 PHE HA 1 36 ILE H 0.000 . 3.500 3.640 3.619 3.659 0.159 21 0 "[ . 1 . 2 ]" 4
117 1 10 GLY HA3 1 26 VAL MG1 0.000 . 4.000 2.190 2.119 2.293 . 0 0 "[ . 1 . 2 ]" 4
118 1 26 VAL H 1 41 LEU HA 0.000 . 3.500 2.510 2.228 2.774 . 0 0 "[ . 1 . 2 ]" 4
119 1 13 VAL HA 1 25 GLY H 0.000 . 5.000 4.929 4.889 5.002 0.002 13 0 "[ . 1 . 2 ]" 4
120 1 11 SER H 1 27 ILE HB 0.000 . 3.200 2.612 2.462 2.723 . 0 0 "[ . 1 . 2 ]" 4
121 1 18 ASN H 1 55 LYS H 0.000 . 3.500 3.438 3.163 3.520 0.020 1 0 "[ . 1 . 2 ]" 4
122 1 25 GLY HA3 1 41 LEU MD2 0.000 . 4.800 3.839 3.468 4.136 . 0 0 "[ . 1 . 2 ]" 4
123 1 12 ASN H 1 60 LEU HB3 5.000 5.000 10.500 7.474 7.317 7.643 . 0 0 "[ . 1 . 2 ]" 4
124 1 28 THR MG 1 39 LEU HA 0.000 . 4.000 3.324 3.227 3.366 . 0 0 "[ . 1 . 2 ]" 4
125 1 16 LEU MD2 1 56 ASP HB2 0.000 . 4.800 2.477 2.030 3.283 . 0 0 "[ . 1 . 2 ]" 4
126 1 9 TYR QE 1 27 ILE MG 0.000 . 4.800 3.689 3.630 3.723 . 0 0 "[ . 1 . 2 ]" 4
127 1 26 VAL H 1 40 ARG QB 0.000 . 4.800 4.017 3.847 4.121 . 0 0 "[ . 1 . 2 ]" 4
128 1 30 PHE QD 1 51 THR MG 0.000 . 4.800 2.634 2.394 3.025 . 0 0 "[ . 1 . 2 ]" 4
129 1 10 GLY HA2 1 26 VAL MG1 0.000 . 3.500 3.353 3.313 3.370 . 0 0 "[ . 1 . 2 ]" 4
130 1 31 ASP H 1 36 ILE HB 0.000 . 4.000 3.234 3.072 3.349 . 0 0 "[ . 1 . 2 ]" 4
131 1 37 LEU MD2 1 51 THR HB 0.000 . 5.800 4.832 4.814 4.843 . 0 0 "[ . 1 . 2 ]" 4
132 1 17 LEU HA 1 55 LYS H 0.000 . 2.700 2.235 2.158 2.340 . 0 0 "[ . 1 . 2 ]" 4
133 1 9 TYR QD 1 27 ILE MG 0.000 . 3.500 2.921 2.909 2.936 . 0 0 "[ . 1 . 2 ]" 4
134 1 24 ARG H 1 41 LEU MD1 0.000 . 4.800 3.987 3.885 4.031 . 0 0 "[ . 1 . 2 ]" 4
135 1 25 GLY H 1 39 LEU MD1 0.000 . 5.800 3.750 3.579 3.895 . 0 0 "[ . 1 . 2 ]" 4
136 1 37 LEU MD2 1 49 ILE H 0.000 . 5.800 4.827 4.761 4.849 . 0 0 "[ . 1 . 2 ]" 4
stop_
save_
save_distance_constraint_statistics_5
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 5
_Distance_constraint_stats_list.Constraint_count 44
_Distance_constraint_stats_list.Viol_count 297
_Distance_constraint_stats_list.Viol_total 313.895
_Distance_constraint_stats_list.Viol_max 0.138
_Distance_constraint_stats_list.Viol_rms 0.0308
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0147
_Distance_constraint_stats_list.Viol_average_violations_only 0.0480
_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 PHE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 SER 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 ASN 0.277 0.031 21 0 "[ . 1 . 2 ]"
1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 14 GLU 1.302 0.080 3 0 "[ . 1 . 2 ]"
1 15 VAL 0.718 0.062 17 0 "[ . 1 . 2 ]"
1 16 LEU 0.010 0.004 12 0 "[ . 1 . 2 ]"
1 17 LEU 0.004 0.004 3 0 "[ . 1 . 2 ]"
1 18 ASN 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 SER 0.004 0.004 3 0 "[ . 1 . 2 ]"
1 23 ALA 0.718 0.062 17 0 "[ . 1 . 2 ]"
1 25 GLY 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 26 VAL 1.486 0.088 22 0 "[ . 1 . 2 ]"
1 27 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 THR 2.050 0.112 14 0 "[ . 1 . 2 ]"
1 29 ASN 2.458 0.138 16 0 "[ . 1 . 2 ]"
1 31 ASP 2.301 0.132 15 0 "[ . 1 . 2 ]"
1 32 SER 0.806 0.049 10 0 "[ . 1 . 2 ]"
1 35 SER 0.806 0.049 10 0 "[ . 1 . 2 ]"
1 36 ILE 2.301 0.132 15 0 "[ . 1 . 2 ]"
1 37 LEU 0.361 0.022 10 0 "[ . 1 . 2 ]"
1 38 GLN 4.508 0.138 16 0 "[ . 1 . 2 ]"
1 39 LEU 0.293 0.030 12 0 "[ . 1 . 2 ]"
1 40 ARG 1.486 0.088 22 0 "[ . 1 . 2 ]"
1 41 LEU 1.906 0.095 11 0 "[ . 1 . 2 ]"
1 44 ASP 0.200 0.030 14 0 "[ . 1 . 2 ]"
1 45 SER 1.706 0.095 11 0 "[ . 1 . 2 ]"
1 47 LYS 0.293 0.030 12 0 "[ . 1 . 2 ]"
1 49 ILE 0.361 0.022 10 0 "[ . 1 . 2 ]"
1 53 ASP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 55 LYS 0.005 0.004 12 0 "[ . 1 . 2 ]"
1 56 ASP 0.005 0.003 9 0 "[ . 1 . 2 ]"
1 58 ARG 1.302 0.080 3 0 "[ . 1 . 2 ]"
1 60 LEU 0.277 0.031 21 0 "[ . 1 . 2 ]"
2 17 ALA 0.084 0.017 21 0 "[ . 1 . 2 ]"
2 18 SER 0.155 0.031 11 0 "[ . 1 . 2 ]"
2 19 SER 0.058 0.014 17 0 "[ . 1 . 2 ]"
2 20 GLN 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 21 LEU 0.084 0.017 21 0 "[ . 1 . 2 ]"
2 22 LEU 0.155 0.031 11 0 "[ . 1 . 2 ]"
2 23 SER 0.058 0.014 17 0 "[ . 1 . 2 ]"
2 24 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 25 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 26 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
2 27 SER 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 2 17 ALA O 2 21 LEU H 2.200 . 2.600 2.522 2.322 2.617 0.017 21 0 "[ . 1 . 2 ]" 5
2 2 17 ALA O 2 21 LEU N 3.100 2.600 3.500 3.415 3.236 3.507 0.007 5 0 "[ . 1 . 2 ]" 5
3 2 18 SER O 2 22 LEU H 2.200 . 2.600 2.523 2.355 2.582 . 0 0 "[ . 1 . 2 ]" 5
4 2 18 SER O 2 22 LEU N 3.100 2.600 3.500 3.478 3.316 3.531 0.031 11 0 "[ . 1 . 2 ]" 5
5 2 19 SER O 2 23 SER H 2.200 . 2.600 1.861 1.786 2.115 0.014 17 0 "[ . 1 . 2 ]" 5
6 2 19 SER O 2 23 SER N 3.100 2.600 3.500 2.789 2.696 3.066 . 0 0 "[ . 1 . 2 ]" 5
7 2 20 GLN O 2 24 LEU H 2.200 . 2.600 2.052 1.854 2.304 . 0 0 "[ . 1 . 2 ]" 5
8 2 20 GLN O 2 24 LEU N 3.100 2.600 3.500 2.917 2.695 3.203 . 0 0 "[ . 1 . 2 ]" 5
9 2 21 LEU O 2 25 LEU H 2.200 . 2.600 2.396 2.100 2.461 . 0 0 "[ . 1 . 2 ]" 5
10 2 21 LEU O 2 25 LEU N 3.100 2.600 3.500 3.338 3.051 3.416 . 0 0 "[ . 1 . 2 ]" 5
11 2 22 LEU O 2 26 LYS H 2.200 . 2.600 2.298 2.112 2.347 . 0 0 "[ . 1 . 2 ]" 5
12 2 22 LEU O 2 26 LYS N 3.100 2.600 3.500 3.184 3.011 3.266 . 0 0 "[ . 1 . 2 ]" 5
13 2 23 SER O 2 27 SER H 2.200 . 2.600 2.000 1.808 2.218 . 0 0 "[ . 1 . 2 ]" 5
14 2 23 SER O 2 27 SER N 3.100 2.600 3.500 2.899 2.711 3.134 . 0 0 "[ . 1 . 2 ]" 5
15 1 11 SER O 1 27 ILE H 2.200 . 2.600 2.006 1.924 2.132 . 0 0 "[ . 1 . 2 ]" 5
16 1 12 ASN O 1 60 LEU H 2.200 . 2.600 2.610 2.548 2.631 0.031 21 0 "[ . 1 . 2 ]" 5
17 1 13 VAL H 1 25 GLY O 2.200 . 2.600 2.236 2.140 2.319 . 0 0 "[ . 1 . 2 ]" 5
18 1 13 VAL O 1 25 GLY H 2.200 . 2.600 2.187 2.107 2.264 . 0 0 "[ . 1 . 2 ]" 5
19 1 14 GLU H 1 58 ARG O 2.200 . 2.600 1.841 1.820 1.854 0.080 3 0 "[ . 1 . 2 ]" 5
20 1 14 GLU O 1 58 ARG H 2.200 . 2.600 2.178 1.930 2.309 . 0 0 "[ . 1 . 2 ]" 5
21 1 15 VAL H 1 23 ALA O 2.200 . 2.600 1.867 1.838 1.893 0.062 17 0 "[ . 1 . 2 ]" 5
22 1 15 VAL O 1 23 ALA H 2.200 . 2.600 2.319 2.043 2.448 . 0 0 "[ . 1 . 2 ]" 5
23 1 16 LEU H 1 56 ASP O 2.200 . 2.600 2.070 1.897 2.325 0.003 9 0 "[ . 1 . 2 ]" 5
24 1 16 LEU O 1 56 ASP H 2.200 . 2.600 2.215 2.130 2.317 . 0 0 "[ . 1 . 2 ]" 5
25 1 16 LEU O 1 55 LYS H 2.200 . 2.600 2.002 1.896 2.109 0.004 12 0 "[ . 1 . 2 ]" 5
26 1 17 LEU H 1 21 SER O 2.200 . 2.600 2.125 1.896 2.270 0.004 3 0 "[ . 1 . 2 ]" 5
27 1 17 LEU O 1 20 ASP H 2.200 . 2.600 2.211 2.124 2.330 . 0 0 "[ . 1 . 2 ]" 5
28 1 26 VAL H 1 40 ARG O 2.200 . 2.600 2.225 1.972 2.435 . 0 0 "[ . 1 . 2 ]" 5
29 1 26 VAL O 1 40 ARG H 2.200 . 2.600 1.832 1.812 1.874 0.088 22 0 "[ . 1 . 2 ]" 5
30 1 41 LEU O 1 45 SER H 2.200 . 2.600 2.678 2.651 2.695 0.095 11 0 "[ . 1 . 2 ]" 5
31 1 41 LEU H 1 45 SER O 2.200 . 2.600 2.139 2.059 2.278 . 0 0 "[ . 1 . 2 ]" 5
32 1 39 LEU O 1 47 LYS H 2.200 . 2.600 2.220 2.093 2.344 . 0 0 "[ . 1 . 2 ]" 5
33 1 39 LEU H 1 47 LYS O 2.200 . 2.600 1.915 1.870 2.022 0.030 12 0 "[ . 1 . 2 ]" 5
34 1 28 THR H 1 38 GLN O 2.200 . 2.600 1.807 1.788 1.858 0.112 14 0 "[ . 1 . 2 ]" 5
35 1 29 ASN O 1 38 GLN H 2.200 . 2.600 2.374 2.295 2.399 . 0 0 "[ . 1 . 2 ]" 5
36 1 37 LEU O 1 49 ILE H 2.200 . 2.600 1.893 1.878 1.910 0.022 10 0 "[ . 1 . 2 ]" 5
37 1 37 LEU H 1 49 ILE O 2.200 . 2.600 1.893 1.881 1.938 0.019 3 0 "[ . 1 . 2 ]" 5
38 1 31 ASP H 1 36 ILE O 2.200 . 2.600 2.385 2.345 2.467 . 0 0 "[ . 1 . 2 ]" 5
39 1 29 ASN H 1 38 GLN O 2.200 . 2.600 2.712 2.694 2.738 0.138 16 0 "[ . 1 . 2 ]" 5
40 1 31 ASP O 1 36 ILE H 2.200 . 2.600 2.705 2.654 2.732 0.132 15 0 "[ . 1 . 2 ]" 5
41 1 32 SER O 1 35 SER H 2.200 . 2.600 2.637 2.618 2.649 0.049 10 0 "[ . 1 . 2 ]" 5
42 1 41 LEU O 1 44 ASP H 2.200 . 2.600 2.554 2.425 2.630 0.030 14 0 "[ . 1 . 2 ]" 5
43 1 18 ASN H 1 53 ASP O 2.200 . 2.600 2.208 2.026 2.430 . 0 0 "[ . 1 . 2 ]" 5
44 1 8 PHE O 1 11 SER H 2.200 . 2.600 2.231 2.042 2.387 . 0 0 "[ . 1 . 2 ]" 5
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 12:08:43 AM GMT (wattos1)