NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378590 |
1hfg   |
4914 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1hfg
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 29
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 15 TYR 0.000 0.000 . 0 "[ ]"
1 25 LEU 0.000 0.000 . 0 "[ ]"
1 28 TRP 0.000 0.000 . 0 "[ ]"
1 29 TYR 0.000 0.000 . 0 "[ ]"
1 39 GLY 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 PHE 0.000 0.000 . 0 "[ ]"
1 43 LEU 0.000 0.000 . 0 "[ ]"
1 50 VAL 0.000 0.000 . 0 "[ ]"
1 51 CYS 0.000 0.000 . 0 "[ ]"
1 52 ALA 0.000 0.000 . 0 "[ ]"
1 53 ASP 0.000 0.000 . 0 "[ ]"
1 59 VAL 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.000 0.000 . 0 "[ ]"
1 63 MET 0.000 0.000 . 0 "[ ]"
1 66 LEU 0.000 0.000 . 0 "[ ]"
1 69 THR 0.000 0.000 . 0 "[ ]"
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 15 TYR QE 1 39 GLY QA 3.000 . 5.000 1.988 1.988 1.988 . 0 0 "[ ]" 1
2 1 15 TYR QE 1 52 ALA MB 4.000 . 6.500 4.834 4.834 4.834 . 0 0 "[ ]" 1
3 1 15 TYR QE 1 52 ALA HA 4.000 . 5.500 4.173 4.173 4.173 . 0 0 "[ ]" 1
4 1 15 TYR QD 1 51 CYS HB3 4.000 . 5.000 2.909 2.909 2.909 . 0 0 "[ ]" 1
5 1 15 TYR QD 1 53 ASP HA 4.000 . 5.000 4.207 4.207 4.207 . 0 0 "[ ]" 1
6 1 15 TYR QE 1 53 ASP HA 3.000 . 4.000 3.575 3.575 3.575 . 0 0 "[ ]" 1
7 1 29 TYR QD 1 41 ILE HB 4.000 . 5.000 3.522 3.522 3.522 . 0 0 "[ ]" 1
8 1 29 TYR QE 1 41 ILE HB 4.000 . 5.000 2.538 2.538 2.538 . 0 0 "[ ]" 1
9 1 10 LYS QD 1 29 TYR QE 4.000 . 5.500 1.943 1.943 1.943 . 0 0 "[ ]" 1
10 1 29 TYR QD 1 41 ILE MG 3.000 . 4.500 3.345 3.345 3.345 . 0 0 "[ ]" 1
11 1 29 TYR QE 1 41 ILE MG 3.000 . 4.500 1.992 1.992 1.992 . 0 0 "[ ]" 1
12 1 29 TYR QD 1 43 LEU QD 3.000 . 5.500 1.824 1.824 1.824 . 0 0 "[ ]" 1
13 1 29 TYR QE 1 43 LEU QD 3.000 . 5.500 2.791 2.791 2.791 . 0 0 "[ ]" 1
14 1 29 TYR QD 1 69 THR MG 3.000 . 4.500 2.855 2.855 2.855 . 0 0 "[ ]" 1
15 1 29 TYR QE 1 69 THR MG 5.000 . 6.500 4.827 4.827 4.827 . 0 0 "[ ]" 1
16 1 25 LEU MD2 1 42 PHE QD 3.000 . 4.500 2.153 2.153 2.153 . 0 0 "[ ]" 1
17 1 25 LEU MD1 1 42 PHE QD 3.000 . 4.500 3.341 3.341 3.341 . 0 0 "[ ]" 1
18 1 28 TRP HA 1 42 PHE QD 3.000 . 5.000 4.006 4.006 4.006 . 0 0 "[ ]" 1
19 1 42 PHE QD 1 50 VAL HB 4.000 . 5.000 3.968 3.968 3.968 . 0 0 "[ ]" 1
20 1 42 PHE QD 1 50 VAL MG1 4.000 . 5.500 3.688 3.688 3.688 . 0 0 "[ ]" 1
21 1 42 PHE QD 1 52 ALA MB 3.000 . 4.500 2.578 2.578 2.578 . 0 0 "[ ]" 1
22 1 28 TRP QB 1 42 PHE QD 3.000 . 5.500 2.651 2.651 2.651 . 0 0 "[ ]" 1
23 1 42 PHE QE 1 52 ALA MB 3.000 . 4.500 2.459 2.459 2.459 . 0 0 "[ ]" 1
24 1 42 PHE QE 1 59 VAL MG1 2.400 . 3.900 1.924 1.924 1.924 . 0 0 "[ ]" 1
25 1 42 PHE QE 1 62 LEU MD2 3.000 . 4.500 3.177 3.177 3.177 . 0 0 "[ ]" 1
26 1 42 PHE QE 1 62 LEU HB2 3.000 . 4.500 2.683 2.683 2.683 . 0 0 "[ ]" 1
27 1 42 PHE QE 1 63 MET QG 5.000 . 7.500 3.642 3.642 3.642 . 0 0 "[ ]" 1
28 1 42 PHE QD 1 66 LEU QD 3.000 . 6.500 2.462 2.462 2.462 . 0 0 "[ ]" 1
29 1 42 PHE QE 1 66 LEU QD 3.000 . 6.500 2.404 2.404 2.404 . 0 0 "[ ]" 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 258
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.142
_Distance_constraint_stats_list.Viol_max 0.070
_Distance_constraint_stats_list.Viol_rms 0.0061
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0354
_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 ALA 0.000 0.000 . 0 "[ ]"
1 5 TRP 0.000 0.000 . 0 "[ ]"
1 6 HIS 0.000 0.000 . 0 "[ ]"
1 9 ASP 0.000 0.000 . 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.000 0.000 . 0 "[ ]"
1 13 LEU 0.000 0.000 . 0 "[ ]"
1 15 TYR 0.000 0.000 . 0 "[ ]"
1 16 GLN 0.000 0.000 . 0 "[ ]"
1 17 LYS 0.000 0.000 . 0 "[ ]"
1 18 ARG 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.000 0.000 . 0 "[ ]"
1 21 PRO 0.000 0.000 . 0 "[ ]"
1 22 GLN 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 24 LEU 0.070 0.070 1 0 "[ ]"
1 25 LEU 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 SER 0.000 0.000 . 0 "[ ]"
1 28 TRP 0.000 0.000 . 0 "[ ]"
1 29 TYR 0.000 0.000 . 0 "[ ]"
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 THR 0.000 0.000 . 0 "[ ]"
1 32 SER 0.000 0.000 . 0 "[ ]"
1 33 GLN 0.000 0.000 . 0 "[ ]"
1 34 LEU 0.000 0.000 . 0 "[ ]"
1 35 CYS 0.000 0.000 . 0 "[ ]"
1 36 SER 0.000 0.000 . 0 "[ ]"
1 37 LYS 0.000 0.000 . 0 "[ ]"
1 38 PRO 0.000 0.000 . 0 "[ ]"
1 40 VAL 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 PHE 0.000 0.000 . 0 "[ ]"
1 43 LEU 0.000 0.000 . 0 "[ ]"
1 44 THR 0.000 0.000 . 0 "[ ]"
1 45 LYS 0.000 0.000 . 0 "[ ]"
1 46 ARG 0.000 0.000 . 0 "[ ]"
1 47 GLY 0.000 0.000 . 0 "[ ]"
1 48 ARG 0.000 0.000 . 0 "[ ]"
1 49 GLN 0.002 0.002 1 0 "[ ]"
1 50 VAL 0.000 0.000 . 0 "[ ]"
1 51 CYS 0.000 0.000 . 0 "[ ]"
1 52 ALA 0.000 0.000 . 0 "[ ]"
1 53 ASP 0.000 0.000 . 0 "[ ]"
1 54 LYS 0.000 0.000 . 0 "[ ]"
1 55 SER 0.000 0.000 . 0 "[ ]"
1 56 LYS 0.000 0.000 . 0 "[ ]"
1 57 ASP 0.000 0.000 . 0 "[ ]"
1 58 TRP 0.000 0.000 . 0 "[ ]"
1 59 VAL 0.000 0.000 . 0 "[ ]"
1 60 LYS 0.000 0.000 . 0 "[ ]"
1 61 LYS 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.000 0.000 . 0 "[ ]"
1 63 MET 0.000 0.000 . 0 "[ ]"
1 64 GLN 0.000 0.000 . 0 "[ ]"
1 65 GLN 0.001 0.001 1 0 "[ ]"
1 66 LEU 0.000 0.000 . 0 "[ ]"
1 67 PRO 0.000 0.000 . 0 "[ ]"
1 68 VAL 0.000 0.000 . 0 "[ ]"
1 69 THR 0.069 0.069 1 0 "[ ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 ALA H 1 3 ALA HA 3.000 . 3.500 2.302 2.302 2.302 . 0 0 "[ ]" 2
2 1 5 TRP H 1 5 TRP HA 3.000 . 3.500 2.794 2.794 2.794 . 0 0 "[ ]" 2
3 1 9 ASP H 1 9 ASP HA 3.000 . 3.500 2.841 2.841 2.841 . 0 0 "[ ]" 2
4 1 10 LYS H 1 10 LYS HA 3.000 . 3.500 2.889 2.889 2.889 . 0 0 "[ ]" 2
5 1 16 GLN H 1 16 GLN HA 3.000 . 3.500 2.687 2.687 2.687 . 0 0 "[ ]" 2
6 1 17 LYS H 1 17 LYS HA 3.000 . 3.500 2.340 2.340 2.340 . 0 0 "[ ]" 2
7 1 22 GLN H 1 22 GLN HA 2.400 . 2.900 2.876 2.876 2.876 . 0 0 "[ ]" 2
8 1 23 VAL H 1 23 VAL HA 2.400 . 2.900 2.813 2.813 2.813 . 0 0 "[ ]" 2
9 1 24 LEU H 1 24 LEU HA 3.000 . 3.500 2.959 2.959 2.959 . 0 0 "[ ]" 2
10 1 27 SER H 1 27 SER HA 3.000 . 3.500 2.930 2.930 2.930 . 0 0 "[ ]" 2
11 1 28 TRP H 1 28 TRP HA 3.000 . 3.500 2.899 2.899 2.899 . 0 0 "[ ]" 2
12 1 29 TYR H 1 29 TYR HA 3.000 . 3.500 2.960 2.960 2.960 . 0 0 "[ ]" 2
13 1 31 THR H 1 31 THR HA 3.000 . 3.500 2.921 2.921 2.921 . 0 0 "[ ]" 2
14 1 32 SER H 1 32 SER HA 3.000 . 3.500 2.859 2.859 2.859 . 0 0 "[ ]" 2
15 1 33 GLN H 1 33 GLN HA 3.000 . 3.500 2.946 2.946 2.946 . 0 0 "[ ]" 2
16 1 35 CYS H 1 35 CYS HA 3.000 . 3.500 2.961 2.961 2.961 . 0 0 "[ ]" 2
17 1 36 SER H 1 36 SER HA 3.000 . 3.500 2.840 2.840 2.840 . 0 0 "[ ]" 2
18 1 41 ILE H 1 41 ILE HA 3.000 . 3.500 2.943 2.943 2.943 . 0 0 "[ ]" 2
19 1 42 PHE H 1 42 PHE HA 3.000 . 3.500 2.956 2.956 2.956 . 0 0 "[ ]" 2
20 1 43 LEU H 1 43 LEU HA 3.000 . 3.500 2.945 2.945 2.945 . 0 0 "[ ]" 2
21 1 45 LYS H 1 45 LYS HA 3.000 . 3.500 2.786 2.786 2.786 . 0 0 "[ ]" 2
22 1 47 GLY H 1 47 GLY HA3 3.000 . 3.500 2.881 2.881 2.881 . 0 0 "[ ]" 2
23 1 47 GLY H 1 47 GLY HA2 3.000 . 3.500 2.317 2.317 2.317 . 0 0 "[ ]" 2
24 1 49 GLN H 1 49 GLN HA 3.000 . 3.500 2.916 2.916 2.916 . 0 0 "[ ]" 2
25 1 50 VAL H 1 50 VAL HA 3.000 . 3.500 2.944 2.944 2.944 . 0 0 "[ ]" 2
26 1 51 CYS H 1 51 CYS HA 3.000 . 3.500 2.878 2.878 2.878 . 0 0 "[ ]" 2
27 1 52 ALA H 1 52 ALA HA 3.000 . 3.500 2.932 2.932 2.932 . 0 0 "[ ]" 2
28 1 53 ASP H 1 53 ASP HA 3.000 . 3.500 2.960 2.960 2.960 . 0 0 "[ ]" 2
29 1 54 LYS H 1 54 LYS HA 3.000 . 3.500 2.734 2.734 2.734 . 0 0 "[ ]" 2
30 1 55 SER H 1 55 SER HA 3.000 . 3.500 2.794 2.794 2.794 . 0 0 "[ ]" 2
31 1 56 LYS H 1 56 LYS HA 3.000 . 3.500 2.776 2.776 2.776 . 0 0 "[ ]" 2
32 1 57 ASP H 1 57 ASP HA 3.000 . 3.500 2.953 2.953 2.953 . 0 0 "[ ]" 2
33 1 58 TRP H 1 58 TRP HA 3.000 . 3.500 2.850 2.850 2.850 . 0 0 "[ ]" 2
34 1 59 VAL H 1 59 VAL HA 3.000 . 3.500 2.870 2.870 2.870 . 0 0 "[ ]" 2
35 1 60 LYS H 1 60 LYS HA 3.000 . 3.500 2.878 2.878 2.878 . 0 0 "[ ]" 2
36 1 61 LYS H 1 61 LYS HA 3.000 . 3.500 2.803 2.803 2.803 . 0 0 "[ ]" 2
37 1 63 MET H 1 63 MET HA 3.000 . 3.500 2.763 2.763 2.763 . 0 0 "[ ]" 2
38 1 64 GLN H 1 64 GLN HA 3.000 . 3.500 2.901 2.901 2.901 . 0 0 "[ ]" 2
39 1 65 GLN H 1 65 GLN HA 3.000 . 3.500 2.876 2.876 2.876 . 0 0 "[ ]" 2
40 1 66 LEU H 1 66 LEU HA 3.000 . 3.500 2.962 2.962 2.962 . 0 0 "[ ]" 2
41 1 68 VAL H 1 68 VAL HA 3.000 . 3.500 2.757 2.757 2.757 . 0 0 "[ ]" 2
42 1 69 THR H 1 69 THR HA 2.400 . 2.900 2.856 2.856 2.856 . 0 0 "[ ]" 2
43 1 3 ALA H 1 3 ALA MB 2.400 . 3.900 2.901 2.901 2.901 . 0 0 "[ ]" 2
44 1 5 TRP H 1 5 TRP QB 3.000 . 4.500 2.230 2.230 2.230 . 0 0 "[ ]" 2
45 1 9 ASP H 1 9 ASP QB 3.000 . 4.500 2.068 2.068 2.068 . 0 0 "[ ]" 2
46 1 6 HIS H 1 6 HIS HB3 4.000 . 4.500 3.537 3.537 3.537 . 0 0 "[ ]" 2
47 1 6 HIS H 1 6 HIS HB2 4.000 . 4.500 2.248 2.248 2.248 . 0 0 "[ ]" 2
48 1 10 LYS H 1 10 LYS QB 3.000 . 4.500 2.697 2.697 2.697 . 0 0 "[ ]" 2
49 1 11 CYS H 1 11 CYS HB3 4.000 . 4.500 3.595 3.595 3.595 . 0 0 "[ ]" 2
50 1 11 CYS H 1 11 CYS HB2 3.000 . 3.500 2.805 2.805 2.805 . 0 0 "[ ]" 2
51 1 13 LEU H 1 13 LEU QB 3.000 . 4.500 2.501 2.501 2.501 . 0 0 "[ ]" 2
52 1 15 TYR H 1 15 TYR HB2 3.000 . 3.500 2.617 2.617 2.617 . 0 0 "[ ]" 2
53 1 15 TYR H 1 15 TYR HB3 4.000 . 4.500 3.763 3.763 3.763 . 0 0 "[ ]" 2
54 1 16 GLN H 1 16 GLN HB3 3.000 . 3.500 2.908 2.908 2.908 . 0 0 "[ ]" 2
55 1 16 GLN H 1 16 GLN HB2 3.000 . 3.500 2.320 2.320 2.320 . 0 0 "[ ]" 2
56 1 17 LYS H 1 17 LYS QB 3.500 . 5.000 3.147 3.147 3.147 . 0 0 "[ ]" 2
57 1 20 LEU H 1 20 LEU HB3 4.000 . 4.500 3.607 3.607 3.607 . 0 0 "[ ]" 2
58 1 20 LEU H 1 20 LEU HB2 3.000 . 3.500 2.997 2.997 2.997 . 0 0 "[ ]" 2
59 1 22 GLN H 1 22 GLN HB3 2.400 . 2.700 2.646 2.646 2.646 . 0 0 "[ ]" 2
60 1 23 VAL H 1 23 VAL HB 2.400 . 2.900 2.613 2.613 2.613 . 0 0 "[ ]" 2
61 1 25 LEU H 1 25 LEU HB2 3.000 . 3.500 2.254 2.254 2.254 . 0 0 "[ ]" 2
62 1 25 LEU H 1 25 LEU HB3 3.000 . 3.500 2.909 2.909 2.909 . 0 0 "[ ]" 2
63 1 26 SER H 1 26 SER HB3 4.000 . 4.500 3.067 3.067 3.067 . 0 0 "[ ]" 2
64 1 26 SER H 1 26 SER HB2 4.000 . 4.500 2.571 2.571 2.571 . 0 0 "[ ]" 2
65 1 27 SER H 1 27 SER HB3 4.000 . 4.500 3.902 3.902 3.902 . 0 0 "[ ]" 2
66 1 27 SER H 1 27 SER HB2 4.000 . 4.500 3.378 3.378 3.378 . 0 0 "[ ]" 2
67 1 32 SER H 1 32 SER HB3 3.000 . 3.500 3.444 3.444 3.444 . 0 0 "[ ]" 2
68 1 32 SER H 1 32 SER HB2 3.000 . 3.500 2.145 2.145 2.145 . 0 0 "[ ]" 2
69 1 33 GLN H 1 33 GLN HB3 3.000 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 2
70 1 33 GLN H 1 33 GLN HB2 3.000 . 3.500 2.407 2.407 2.407 . 0 0 "[ ]" 2
71 1 34 LEU H 1 34 LEU QB 2.400 . 3.900 2.567 2.567 2.567 . 0 0 "[ ]" 2
72 1 35 CYS H 1 35 CYS HB3 4.000 . 4.500 3.840 3.840 3.840 . 0 0 "[ ]" 2
73 1 35 CYS H 1 35 CYS HB2 3.000 . 3.500 2.894 2.894 2.894 . 0 0 "[ ]" 2
74 1 36 SER H 1 36 SER QB 3.000 . 4.500 2.071 2.071 2.071 . 0 0 "[ ]" 2
75 1 37 LYS H 1 37 LYS QB 3.000 . 4.500 3.379 3.379 3.379 . 0 0 "[ ]" 2
76 1 40 VAL H 1 40 VAL HB 3.000 . 3.500 2.984 2.984 2.984 . 0 0 "[ ]" 2
77 1 41 ILE H 1 41 ILE HB 3.000 . 3.500 2.386 2.386 2.386 . 0 0 "[ ]" 2
78 1 42 PHE H 1 42 PHE HB2 3.000 . 3.500 2.377 2.377 2.377 . 0 0 "[ ]" 2
79 1 42 PHE H 1 42 PHE HB3 4.000 . 4.500 3.606 3.606 3.606 . 0 0 "[ ]" 2
80 1 43 LEU H 1 43 LEU QB 3.000 . 4.500 2.691 2.691 2.691 . 0 0 "[ ]" 2
81 1 45 LYS H 1 45 LYS HB3 4.000 . 4.500 3.600 3.600 3.600 . 0 0 "[ ]" 2
82 1 46 ARG H 1 46 ARG HB3 3.000 . 3.500 2.712 2.712 2.712 . 0 0 "[ ]" 2
83 1 46 ARG H 1 46 ARG HB2 3.000 . 3.500 3.198 3.198 3.198 . 0 0 "[ ]" 2
84 1 48 ARG H 1 48 ARG HB3 4.000 . 4.500 3.763 3.763 3.763 . 0 0 "[ ]" 2
85 1 48 ARG H 1 48 ARG HB2 3.000 . 3.500 2.781 2.781 2.781 . 0 0 "[ ]" 2
86 1 49 GLN H 1 49 GLN HB3 . . 3.500 3.502 3.502 3.502 0.002 1 0 "[ ]" 2
87 1 49 GLN H 1 49 GLN HB2 3.000 . 3.500 2.220 2.220 2.220 . 0 0 "[ ]" 2
88 1 50 VAL H 1 50 VAL HB 3.000 . 3.500 2.737 2.737 2.737 . 0 0 "[ ]" 2
89 1 51 CYS H 1 51 CYS HB3 4.000 . 4.500 3.609 3.609 3.609 . 0 0 "[ ]" 2
90 1 51 CYS H 1 51 CYS HB2 3.000 . 3.500 2.468 2.468 2.468 . 0 0 "[ ]" 2
91 1 52 ALA H 1 52 ALA MB 3.000 . 3.500 2.666 2.666 2.666 . 0 0 "[ ]" 2
92 1 53 ASP H 1 53 ASP HB3 4.000 . 4.500 3.482 3.482 3.482 . 0 0 "[ ]" 2
93 1 53 ASP H 1 53 ASP HB2 3.000 . 3.500 2.379 2.379 2.379 . 0 0 "[ ]" 2
94 1 54 LYS H 1 54 LYS QB 2.400 . 3.900 2.591 2.591 2.591 . 0 0 "[ ]" 2
95 1 55 SER H 1 55 SER HB3 4.000 . 4.500 3.342 3.342 3.342 . 0 0 "[ ]" 2
96 1 55 SER H 1 55 SER HB2 3.000 . 3.500 2.094 2.094 2.094 . 0 0 "[ ]" 2
97 1 57 ASP H 1 57 ASP QB 3.000 . 4.500 2.356 2.356 2.356 . 0 0 "[ ]" 2
98 1 58 TRP H 1 58 TRP HB3 2.400 . 2.900 2.654 2.654 2.654 . 0 0 "[ ]" 2
99 1 58 TRP H 1 58 TRP HB2 4.000 . 4.500 3.612 3.612 3.612 . 0 0 "[ ]" 2
100 1 59 VAL H 1 59 VAL HB 2.400 . 2.900 2.484 2.484 2.484 . 0 0 "[ ]" 2
101 1 60 LYS H 1 60 LYS QB 2.400 . 3.900 2.254 2.254 2.254 . 0 0 "[ ]" 2
102 1 62 LEU H 1 62 LEU HB3 4.000 . 4.500 3.599 3.599 3.599 . 0 0 "[ ]" 2
103 1 62 LEU H 1 62 LEU HB2 2.400 . 2.900 2.536 2.536 2.536 . 0 0 "[ ]" 2
104 1 63 MET H 1 63 MET QB 2.400 . 3.900 2.394 2.394 2.394 . 0 0 "[ ]" 2
105 1 64 GLN H 1 64 GLN QB 2.400 . 3.900 2.136 2.136 2.136 . 0 0 "[ ]" 2
106 1 65 GLN H 1 65 GLN HB3 3.000 . 3.500 3.492 3.492 3.492 . 0 0 "[ ]" 2
107 1 65 GLN H 1 65 GLN HB2 3.000 . 3.500 2.187 2.187 2.187 . 0 0 "[ ]" 2
108 1 66 LEU H 1 66 LEU HB3 4.000 . 4.500 3.783 3.783 3.783 . 0 0 "[ ]" 2
109 1 66 LEU H 1 66 LEU HB2 3.000 . 3.500 2.819 2.819 2.819 . 0 0 "[ ]" 2
110 1 68 VAL H 1 68 VAL HB 3.000 . 3.500 3.300 3.300 3.300 . 0 0 "[ ]" 2
111 1 69 THR H 1 69 THR HB 3.000 . 3.500 3.569 3.569 3.569 0.069 1 0 "[ ]" 2
112 1 16 GLN H 1 16 GLN QG 4.000 . 5.500 4.100 4.100 4.100 . 0 0 "[ ]" 2
113 1 17 LYS H 1 17 LYS QG 4.000 . 5.000 4.019 4.019 4.019 . 0 0 "[ ]" 2
114 1 18 ARG H 1 18 ARG QG 2.400 . 3.900 2.287 2.287 2.287 . 0 0 "[ ]" 2
115 1 23 VAL H 1 23 VAL MG1 2.400 . 3.400 1.965 1.965 1.965 . 0 0 "[ ]" 2
116 1 23 VAL H 1 23 VAL MG2 4.000 . 5.000 3.743 3.743 3.743 . 0 0 "[ ]" 2
117 1 31 THR H 1 31 THR MG 3.000 . 4.000 1.822 1.822 1.822 . 0 0 "[ ]" 2
118 1 33 GLN H 1 33 GLN QG 4.000 . 5.500 3.961 3.961 3.961 . 0 0 "[ ]" 2
119 1 40 VAL H 1 40 VAL MG2 3.000 . 4.000 2.987 2.987 2.987 . 0 0 "[ ]" 2
120 1 40 VAL H 1 40 VAL MG1 4.000 . 5.000 3.968 3.968 3.968 . 0 0 "[ ]" 2
121 1 46 ARG H 1 46 ARG QG 3.000 . 4.500 4.044 4.044 4.044 . 0 0 "[ ]" 2
122 1 48 ARG H 1 48 ARG QG 4.000 . 5.500 3.615 3.615 3.615 . 0 0 "[ ]" 2
123 1 49 GLN H 1 49 GLN HG3 4.000 . 4.500 3.356 3.356 3.356 . 0 0 "[ ]" 2
124 1 49 GLN H 1 49 GLN HG2 4.000 . 4.500 4.425 4.425 4.425 . 0 0 "[ ]" 2
125 1 50 VAL H 1 50 VAL MG2 3.000 . 4.000 3.099 3.099 3.099 . 0 0 "[ ]" 2
126 1 50 VAL H 1 50 VAL MG1 4.000 . 5.000 3.848 3.848 3.848 . 0 0 "[ ]" 2
127 1 59 VAL H 1 59 VAL MG1 4.000 . 5.000 3.759 3.759 3.759 . 0 0 "[ ]" 2
128 1 59 VAL H 1 59 VAL MG2 3.000 . 4.000 2.181 2.181 2.181 . 0 0 "[ ]" 2
129 1 60 LYS H 1 60 LYS QG 3.000 . 4.500 3.935 3.935 3.935 . 0 0 "[ ]" 2
130 1 61 LYS H 1 61 LYS QG 4.000 . 5.500 3.729 3.729 3.729 . 0 0 "[ ]" 2
131 1 63 MET H 1 63 MET QG 2.400 . 3.900 2.409 2.409 2.409 . 0 0 "[ ]" 2
132 1 64 GLN H 1 64 GLN QG 4.000 . 5.500 3.220 3.220 3.220 . 0 0 "[ ]" 2
133 1 65 GLN H 1 65 GLN HG3 3.000 . 3.500 3.501 3.501 3.501 0.001 1 0 "[ ]" 2
134 1 65 GLN H 1 65 GLN HG2 3.000 . 3.500 3.304 3.304 3.304 . 0 0 "[ ]" 2
135 1 68 VAL H 1 68 VAL MG1 4.000 . 5.000 3.261 3.261 3.261 . 0 0 "[ ]" 2
136 1 68 VAL H 1 68 VAL MG2 4.000 . 5.000 4.036 4.036 4.036 . 0 0 "[ ]" 2
137 1 69 THR H 1 69 THR MG 3.000 . 4.000 1.872 1.872 1.872 . 0 0 "[ ]" 2
138 1 18 ARG H 1 18 ARG QD 4.000 . 5.500 3.902 3.902 3.902 . 0 0 "[ ]" 2
139 1 20 LEU H 1 20 LEU MD1 4.000 . 5.000 3.598 3.598 3.598 . 0 0 "[ ]" 2
140 1 24 LEU H 1 24 LEU QD 3.000 . 5.500 1.730 1.730 1.730 0.070 1 0 "[ ]" 2
141 1 25 LEU H 1 25 LEU MD2 4.000 . 5.000 4.078 4.078 4.078 . 0 0 "[ ]" 2
142 1 25 LEU H 1 25 LEU MD1 4.000 . 5.000 3.555 3.555 3.555 . 0 0 "[ ]" 2
143 1 28 TRP H 1 28 TRP HD1 3.000 . 3.500 3.062 3.062 3.062 . 0 0 "[ ]" 2
144 1 34 LEU H 1 34 LEU MD1 3.000 . 4.000 2.544 2.544 2.544 . 0 0 "[ ]" 2
145 1 34 LEU H 1 34 LEU MD2 3.000 . 4.000 1.864 1.864 1.864 . 0 0 "[ ]" 2
146 1 43 LEU H 1 43 LEU MD1 4.000 . 5.000 2.085 2.085 2.085 . 0 0 "[ ]" 2
147 1 43 LEU H 1 43 LEU MD2 4.000 . 5.000 4.017 4.017 4.017 . 0 0 "[ ]" 2
148 1 58 TRP H 1 58 TRP HD1 2.400 . 2.900 2.082 2.082 2.082 . 0 0 "[ ]" 2
149 1 28 TRP H 1 28 TRP HE1 4.000 . 4.500 4.407 4.407 4.407 . 0 0 "[ ]" 2
150 1 5 TRP HA 1 5 TRP HE3 4.000 . 4.500 4.076 4.076 4.076 . 0 0 "[ ]" 2
151 1 10 LYS HA 1 10 LYS QD 4.000 . 5.500 3.685 3.685 3.685 . 0 0 "[ ]" 2
152 1 11 CYS HA 1 11 CYS HB2 3.000 . 3.500 3.000 3.000 3.000 . 0 0 "[ ]" 2
153 1 11 CYS HA 1 11 CYS HB3 3.000 . 3.500 2.329 2.329 2.329 . 0 0 "[ ]" 2
154 1 15 TYR HA 1 15 TYR QD 2.400 . 4.900 2.780 2.780 2.780 . 0 0 "[ ]" 2
155 1 15 TYR HB2 1 15 TYR QD 3.000 . 5.500 2.391 2.391 2.391 . 0 0 "[ ]" 2
156 1 15 TYR HA 1 15 TYR HB3 2.400 . 2.900 2.458 2.458 2.458 . 0 0 "[ ]" 2
157 1 15 TYR HB3 1 15 TYR QD 3.000 . 5.500 2.438 2.438 2.438 . 0 0 "[ ]" 2
158 1 16 GLN HA 1 16 GLN HB2 2.400 . 2.900 2.558 2.558 2.558 . 0 0 "[ ]" 2
159 1 16 GLN HA 1 16 GLN HB3 3.000 . 3.500 3.015 3.015 3.015 . 0 0 "[ ]" 2
160 1 16 GLN HA 1 16 GLN QG 3.000 . 4.500 2.823 2.823 2.823 . 0 0 "[ ]" 2
161 1 18 ARG HA 1 18 ARG QG 3.000 . 4.500 2.683 2.683 2.683 . 0 0 "[ ]" 2
162 1 20 LEU HA 1 20 LEU HB3 3.000 . 3.500 2.251 2.251 2.251 . 0 0 "[ ]" 2
163 1 21 PRO HA 1 21 PRO HB3 3.000 . 3.500 2.287 2.287 2.287 . 0 0 "[ ]" 2
164 1 22 GLN HA 1 22 GLN HB2 3.000 . 3.500 2.538 2.538 2.538 . 0 0 "[ ]" 2
165 1 22 GLN HA 1 22 GLN QG 3.000 . 4.500 2.159 2.159 2.159 . 0 0 "[ ]" 2
166 1 23 VAL HA 1 23 VAL HB 2.400 . 2.900 2.424 2.424 2.424 . 0 0 "[ ]" 2
167 1 23 VAL HA 1 23 VAL MG1 3.000 . 4.000 3.175 3.175 3.175 . 0 0 "[ ]" 2
168 1 23 VAL HA 1 23 VAL MG2 2.400 . 3.400 2.408 2.408 2.408 . 0 0 "[ ]" 2
169 1 25 LEU HA 1 25 LEU HB2 3.000 . 3.500 2.694 2.694 2.694 . 0 0 "[ ]" 2
170 1 25 LEU HB2 1 25 LEU MD1 3.000 . 3.500 2.462 2.462 2.462 . 0 0 "[ ]" 2
171 1 25 LEU HA 1 25 LEU MD2 4.000 . 5.000 3.691 3.691 3.691 . 0 0 "[ ]" 2
172 1 25 LEU HA 1 25 LEU MD1 2.400 . 3.400 1.802 1.802 1.802 . 0 0 "[ ]" 2
173 1 27 SER HA 1 27 SER HB3 2.400 . 2.900 2.240 2.240 2.240 . 0 0 "[ ]" 2
174 1 27 SER HA 1 27 SER HB2 2.400 . 2.900 2.889 2.889 2.889 . 0 0 "[ ]" 2
175 1 28 TRP HA 1 28 TRP HD1 4.000 . 4.500 4.206 4.206 4.206 . 0 0 "[ ]" 2
176 1 28 TRP HA 1 28 TRP HB3 2.400 . 2.900 2.412 2.412 2.412 . 0 0 "[ ]" 2
177 1 28 TRP HA 1 28 TRP HB2 2.400 . 2.900 2.513 2.513 2.513 . 0 0 "[ ]" 2
178 1 28 TRP QB 1 28 TRP HE3 3.000 . 4.500 2.563 2.563 2.563 . 0 0 "[ ]" 2
179 1 29 TYR HA 1 29 TYR QD 3.000 . 5.800 3.659 3.659 3.659 . 0 0 "[ ]" 2
180 1 29 TYR HA 1 29 TYR QE 4.000 . 6.800 5.590 5.590 5.590 . 0 0 "[ ]" 2
181 1 29 TYR HA 1 29 TYR HB3 3.000 . 3.500 2.560 2.560 2.560 . 0 0 "[ ]" 2
182 1 29 TYR HA 1 29 TYR HB2 3.000 . 3.500 2.364 2.364 2.364 . 0 0 "[ ]" 2
183 1 29 TYR HB3 1 29 TYR QD 3.000 . 5.800 2.376 2.376 2.376 . 0 0 "[ ]" 2
184 1 29 TYR HB2 1 29 TYR QD 3.000 . 5.800 2.454 2.454 2.454 . 0 0 "[ ]" 2
185 1 30 PRO HA 1 30 PRO HB3 3.000 . 3.500 2.285 2.285 2.285 . 0 0 "[ ]" 2
186 1 31 THR HA 1 31 THR HB 2.400 . 2.900 2.372 2.372 2.372 . 0 0 "[ ]" 2
187 1 31 THR HA 1 31 THR MG 2.400 . 3.900 3.165 3.165 3.165 . 0 0 "[ ]" 2
188 1 31 THR HB 1 31 THR MG 2.400 . 3.900 2.109 2.109 2.109 . 0 0 "[ ]" 2
189 1 33 GLN HA 1 33 GLN HB3 3.000 . 3.500 2.939 2.939 2.939 . 0 0 "[ ]" 2
190 1 34 LEU HA 1 34 LEU QB 2.400 . 3.900 2.298 2.298 2.298 . 0 0 "[ ]" 2
191 1 35 CYS HA 1 35 CYS HB3 3.000 . 3.500 2.335 2.335 2.335 . 0 0 "[ ]" 2
192 1 35 CYS HA 1 35 CYS HB2 3.000 . 3.500 3.004 3.004 3.004 . 0 0 "[ ]" 2
193 1 36 SER HA 1 36 SER QB 2.400 . 3.900 2.541 2.541 2.541 . 0 0 "[ ]" 2
194 1 38 PRO HA 1 38 PRO HB3 3.000 . 3.500 2.287 2.287 2.287 . 0 0 "[ ]" 2
195 1 38 PRO HB3 1 38 PRO QD 3.000 . 4.500 3.206 3.206 3.206 . 0 0 "[ ]" 2
196 1 38 PRO HA 1 38 PRO QG 3.000 . 4.500 3.545 3.545 3.545 . 0 0 "[ ]" 2
197 1 40 VAL HA 1 40 VAL HB 3.000 . 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 2
198 1 40 VAL HA 1 40 VAL MG2 3.000 . 4.000 2.388 2.388 2.388 . 0 0 "[ ]" 2
199 1 40 VAL HA 1 40 VAL MG1 3.000 . 4.000 2.335 2.335 2.335 . 0 0 "[ ]" 2
200 1 41 ILE HA 1 41 ILE HB 3.000 . 3.500 3.019 3.019 3.019 . 0 0 "[ ]" 2
201 1 41 ILE HA 1 41 ILE QG 3.000 . 4.000 2.175 2.175 2.175 . 0 0 "[ ]" 2
202 1 41 ILE HA 1 41 ILE MG 3.000 . 4.000 2.411 2.411 2.411 . 0 0 "[ ]" 2
203 1 42 PHE HA 1 42 PHE HB3 2.400 . 2.900 2.610 2.610 2.610 . 0 0 "[ ]" 2
204 1 42 PHE HA 1 42 PHE QD 2.400 . 4.900 3.020 3.020 3.020 . 0 0 "[ ]" 2
205 1 42 PHE HB2 1 42 PHE QD 3.000 . 5.500 2.509 2.509 2.509 . 0 0 "[ ]" 2
206 1 42 PHE HB3 1 42 PHE QD 3.000 . 5.500 2.337 2.337 2.337 . 0 0 "[ ]" 2
207 1 43 LEU HA 1 43 LEU QD 3.000 . 5.500 3.197 3.197 3.197 . 0 0 "[ ]" 2
208 1 44 THR HA 1 44 THR HB 2.400 . 2.900 2.430 2.430 2.430 . 0 0 "[ ]" 2
209 1 44 THR HA 1 44 THR MG 2.400 . 3.400 2.451 2.451 2.451 . 0 0 "[ ]" 2
210 1 45 LYS HA 1 45 LYS HB2 3.000 . 3.500 3.025 3.025 3.025 . 0 0 "[ ]" 2
211 1 45 LYS HA 1 45 LYS HB3 3.000 . 3.500 2.514 2.514 2.514 . 0 0 "[ ]" 2
212 1 45 LYS HA 1 45 LYS HG2 3.000 . 3.500 2.738 2.738 2.738 . 0 0 "[ ]" 2
213 1 45 LYS HA 1 45 LYS HG3 3.000 . 3.500 2.602 2.602 2.602 . 0 0 "[ ]" 2
214 1 46 ARG HA 1 46 ARG HB2 2.400 . 2.900 2.456 2.456 2.456 . 0 0 "[ ]" 2
215 1 48 ARG HA 1 48 ARG HB3 2.400 . 2.900 2.663 2.663 2.663 . 0 0 "[ ]" 2
216 1 48 ARG HA 1 48 ARG HG3 3.000 . 3.500 2.750 2.750 2.750 . 0 0 "[ ]" 2
217 1 48 ARG HA 1 48 ARG HG2 3.000 . 3.500 2.267 2.267 2.267 . 0 0 "[ ]" 2
218 1 49 GLN HA 1 49 GLN HB3 3.000 . 3.500 2.667 2.667 2.667 . 0 0 "[ ]" 2
219 1 49 GLN HA 1 49 GLN HG3 3.000 . 3.500 2.128 2.128 2.128 . 0 0 "[ ]" 2
220 1 49 GLN HA 1 49 GLN HG2 3.000 . 3.500 2.940 2.940 2.940 . 0 0 "[ ]" 2
221 1 50 VAL HA 1 50 VAL HB 3.000 . 3.500 3.023 3.023 3.023 . 0 0 "[ ]" 2
222 1 50 VAL HA 1 50 VAL MG2 3.000 . 4.500 2.331 2.331 2.331 . 0 0 "[ ]" 2
223 1 51 CYS HA 1 51 CYS HB3 2.400 . 2.900 2.476 2.476 2.476 . 0 0 "[ ]" 2
224 1 52 ALA HA 1 52 ALA MB 2.400 . 3.900 2.105 2.105 2.105 . 0 0 "[ ]" 2
225 1 53 ASP HA 1 53 ASP HB3 2.400 . 2.900 2.735 2.735 2.735 . 0 0 "[ ]" 2
226 1 53 ASP HA 1 53 ASP HB2 3.000 . 3.500 2.947 2.947 2.947 . 0 0 "[ ]" 2
227 1 54 LYS HA 1 54 LYS HB3 3.000 . 3.500 2.386 2.386 2.386 . 0 0 "[ ]" 2
228 1 54 LYS HA 1 54 LYS HB2 3.000 . 3.500 2.546 2.546 2.546 . 0 0 "[ ]" 2
229 1 55 SER HA 1 55 SER HB3 2.400 . 2.900 2.831 2.831 2.831 . 0 0 "[ ]" 2
230 1 55 SER HA 1 55 SER HB2 2.400 . 2.900 2.873 2.873 2.873 . 0 0 "[ ]" 2
231 1 56 LYS HA 1 56 LYS QG 3.000 . 4.500 2.490 2.490 2.490 . 0 0 "[ ]" 2
232 1 57 ASP HA 1 57 ASP QB 2.400 . 3.900 2.444 2.444 2.444 . 0 0 "[ ]" 2
233 1 58 TRP HA 1 58 TRP HB3 2.400 . 2.900 2.437 2.437 2.437 . 0 0 "[ ]" 2
234 1 58 TRP HA 1 58 TRP HB2 2.400 . 2.900 2.478 2.478 2.478 . 0 0 "[ ]" 2
235 1 58 TRP HA 1 58 TRP HD1 4.000 . 4.500 4.270 4.270 4.270 . 0 0 "[ ]" 2
236 1 58 TRP HB3 1 58 TRP HE3 4.000 . 4.500 4.126 4.126 4.126 . 0 0 "[ ]" 2
237 1 58 TRP HB3 1 58 TRP HD1 3.000 . 3.500 2.670 2.670 2.670 . 0 0 "[ ]" 2
238 1 58 TRP HB2 1 58 TRP HE3 3.000 . 3.500 2.591 2.591 2.591 . 0 0 "[ ]" 2
239 1 59 VAL HA 1 59 VAL MG1 3.000 . 4.000 2.334 2.334 2.334 . 0 0 "[ ]" 2
240 1 59 VAL HA 1 59 VAL MG2 3.000 . 4.000 2.325 2.325 2.325 . 0 0 "[ ]" 2
241 1 61 LYS HA 1 61 LYS QG 3.000 . 4.500 2.142 2.142 2.142 . 0 0 "[ ]" 2
242 1 62 LEU HA 1 62 LEU HB3 2.400 . 2.900 2.470 2.470 2.470 . 0 0 "[ ]" 2
243 1 62 LEU HA 1 62 LEU HB2 3.000 . 3.500 3.015 3.015 3.015 . 0 0 "[ ]" 2
244 1 62 LEU HA 1 62 LEU MD1 4.000 . 5.000 3.908 3.908 3.908 . 0 0 "[ ]" 2
245 1 62 LEU HA 1 62 LEU MD2 2.400 . 3.400 2.629 2.629 2.629 . 0 0 "[ ]" 2
246 1 63 MET HA 1 63 MET QB 2.400 . 3.900 2.426 2.426 2.426 . 0 0 "[ ]" 2
247 1 64 GLN HA 1 64 GLN QB 2.400 . 3.900 2.519 2.519 2.519 . 0 0 "[ ]" 2
248 1 64 GLN HA 1 64 GLN HG3 3.000 . 3.500 2.462 2.462 2.462 . 0 0 "[ ]" 2
249 1 64 GLN HA 1 64 GLN HG2 3.000 . 3.500 2.418 2.418 2.418 . 0 0 "[ ]" 2
250 1 65 GLN HA 1 65 GLN HG3 3.000 . 3.500 3.421 3.421 3.421 . 0 0 "[ ]" 2
251 1 65 GLN HA 1 65 GLN HG2 3.000 . 3.500 2.073 2.073 2.073 . 0 0 "[ ]" 2
252 1 66 LEU HA 1 66 LEU HB2 3.000 . 3.500 2.994 2.994 2.994 . 0 0 "[ ]" 2
253 1 66 LEU HA 1 66 LEU HB3 3.000 . 3.500 2.332 2.332 2.332 . 0 0 "[ ]" 2
254 1 66 LEU HA 1 66 LEU QD 2.400 . 4.900 2.215 2.215 2.215 . 0 0 "[ ]" 2
255 1 66 LEU HA 1 66 LEU HG 3.000 . 3.500 3.370 3.370 3.370 . 0 0 "[ ]" 2
256 1 67 PRO HA 1 67 PRO HB3 3.000 . 3.500 2.286 2.286 2.286 . 0 0 "[ ]" 2
257 1 67 PRO HA 1 67 PRO QG 3.000 . 4.500 3.543 3.543 3.543 . 0 0 "[ ]" 2
258 1 69 THR HA 1 69 THR MG 3.000 . 4.000 2.542 2.542 2.542 . 0 0 "[ ]" 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 1
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms .
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 6 HIS 0.000 0.000 . 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
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 6 HIS QB 1 7 ARG H 4.000 . 5.500 3.118 3.118 3.118 . 0 0 "[ ]" 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 108
_Distance_constraint_stats_list.Viol_count 6
_Distance_constraint_stats_list.Viol_total 0.097
_Distance_constraint_stats_list.Viol_max 0.047
_Distance_constraint_stats_list.Viol_rms 0.0052
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0161
_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 TRP 0.000 0.000 . 0 "[ ]"
1 6 HIS 0.000 0.000 . 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
1 8 PRO 0.000 0.000 . 0 "[ ]"
1 9 ASP 0.000 0.000 . 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.000 0.000 . 0 "[ ]"
1 12 CYS 0.000 0.000 . 0 "[ ]"
1 13 LEU 0.000 0.000 . 0 "[ ]"
1 14 GLY 0.000 0.000 . 0 "[ ]"
1 15 TYR 0.021 0.021 1 0 "[ ]"
1 16 GLN 0.021 0.021 1 0 "[ ]"
1 18 ARG 0.000 0.000 . 0 "[ ]"
1 19 PRO 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.000 0.000 . 0 "[ ]"
1 21 PRO 0.000 0.000 . 0 "[ ]"
1 22 GLN 0.010 0.010 1 0 "[ ]"
1 23 VAL 0.010 0.010 1 0 "[ ]"
1 24 LEU 0.000 0.000 . 0 "[ ]"
1 25 LEU 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 SER 0.000 0.000 . 0 "[ ]"
1 28 TRP 0.011 0.011 1 0 "[ ]"
1 29 TYR 0.011 0.011 1 0 "[ ]"
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 THR 0.000 0.000 . 0 "[ ]"
1 32 SER 0.000 0.000 . 0 "[ ]"
1 33 GLN 0.000 0.000 . 0 "[ ]"
1 34 LEU 0.000 0.000 . 0 "[ ]"
1 35 CYS 0.000 0.000 . 0 "[ ]"
1 36 SER 0.000 0.000 . 0 "[ ]"
1 37 LYS 0.000 0.000 . 0 "[ ]"
1 38 PRO 0.000 0.000 . 0 "[ ]"
1 39 GLY 0.000 0.000 . 0 "[ ]"
1 40 VAL 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 PHE 0.000 0.000 . 0 "[ ]"
1 43 LEU 0.000 0.000 . 0 "[ ]"
1 44 THR 0.000 0.000 . 0 "[ ]"
1 45 LYS 0.000 0.000 . 0 "[ ]"
1 46 ARG 0.047 0.047 1 0 "[ ]"
1 47 GLY 0.047 0.047 1 0 "[ ]"
1 48 ARG 0.000 0.000 . 0 "[ ]"
1 49 GLN 0.000 0.000 . 0 "[ ]"
1 50 VAL 0.000 0.000 . 0 "[ ]"
1 51 CYS 0.000 0.000 . 0 "[ ]"
1 52 ALA 0.000 0.000 . 0 "[ ]"
1 53 ASP 0.000 0.000 . 0 "[ ]"
1 54 LYS 0.000 0.000 . 0 "[ ]"
1 55 SER 0.000 0.000 . 0 "[ ]"
1 56 LYS 0.000 0.000 . 0 "[ ]"
1 57 ASP 0.000 0.000 . 0 "[ ]"
1 58 TRP 0.000 0.000 . 0 "[ ]"
1 59 VAL 0.000 0.000 . 0 "[ ]"
1 60 LYS 0.000 0.000 . 0 "[ ]"
1 61 LYS 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.004 0.004 1 0 "[ ]"
1 63 MET 0.007 0.004 1 0 "[ ]"
1 64 GLN 0.004 0.004 1 0 "[ ]"
1 65 GLN 0.000 0.000 . 0 "[ ]"
1 66 LEU 0.000 0.000 . 0 "[ ]"
1 67 PRO 0.000 0.000 . 0 "[ ]"
1 68 VAL 0.000 0.000 . 0 "[ ]"
1 69 THR 0.000 0.000 . 0 "[ ]"
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 9 ASP QB 1 10 LYS H 4.000 . 5.500 3.944 3.944 3.944 . 0 0 "[ ]" 4
2 1 10 LYS HB3 1 11 CYS H 4.000 . 4.500 4.365 4.365 4.365 . 0 0 "[ ]" 4
3 1 10 LYS HB2 1 11 CYS H 4.000 . 4.500 3.372 3.372 3.372 . 0 0 "[ ]" 4
4 1 11 CYS HB3 1 12 CYS H 4.000 . 4.500 4.456 4.456 4.456 . 0 0 "[ ]" 4
5 1 13 LEU QB 1 14 GLY H 2.400 . 3.900 2.582 2.582 2.582 . 0 0 "[ ]" 4
6 1 15 TYR HB3 1 16 GLN H 3.000 . 3.500 2.350 2.350 2.350 . 0 0 "[ ]" 4
7 1 15 TYR HB2 1 16 GLN H 3.000 . 3.500 3.521 3.521 3.521 0.021 1 0 "[ ]" 4
8 1 19 PRO QB 1 20 LEU H 3.000 . 4.500 3.536 3.536 3.536 . 0 0 "[ ]" 4
9 1 21 PRO HB2 1 22 GLN H 3.000 . 3.500 3.482 3.482 3.482 . 0 0 "[ ]" 4
10 1 21 PRO HB3 1 22 GLN H 4.000 . 4.500 3.947 3.947 3.947 . 0 0 "[ ]" 4
11 1 22 GLN HB3 1 23 VAL H 3.000 . 3.500 3.510 3.510 3.510 0.010 1 0 "[ ]" 4
12 1 23 VAL HB 1 24 LEU H 4.000 . 4.500 4.136 4.136 4.136 . 0 0 "[ ]" 4
13 1 25 LEU HB2 1 26 SER H 4.000 . 4.500 4.047 4.047 4.047 . 0 0 "[ ]" 4
14 1 25 LEU HB3 1 26 SER H 4.000 . 4.500 3.206 3.206 3.206 . 0 0 "[ ]" 4
15 1 26 SER HB3 1 27 SER H 3.000 . 3.500 1.901 1.901 1.901 . 0 0 "[ ]" 4
16 1 26 SER HB2 1 27 SER H 3.000 . 3.500 3.031 3.031 3.031 . 0 0 "[ ]" 4
17 1 27 SER HB3 1 28 TRP H 3.000 . 3.500 2.524 2.524 2.524 . 0 0 "[ ]" 4
18 1 27 SER HB2 1 28 TRP H 3.000 . 3.500 1.905 1.905 1.905 . 0 0 "[ ]" 4
19 1 28 TRP HB3 1 29 TYR H 3.000 . 4.000 4.011 4.011 4.011 0.011 1 0 "[ ]" 4
20 1 28 TRP HB2 1 29 TYR H 3.000 . 4.000 3.015 3.015 3.015 . 0 0 "[ ]" 4
21 1 30 PRO HB3 1 31 THR H 4.000 . 4.500 3.736 3.736 3.736 . 0 0 "[ ]" 4
22 1 31 THR HB 1 32 SER H 3.000 . 3.500 3.405 3.405 3.405 . 0 0 "[ ]" 4
23 1 32 SER QB 1 33 GLN H 4.000 . 5.500 2.403 2.403 2.403 . 0 0 "[ ]" 4
24 1 33 GLN QB 1 34 LEU H 4.000 . 5.500 3.222 3.222 3.222 . 0 0 "[ ]" 4
25 1 34 LEU QB 1 35 CYS H 3.000 . 4.500 3.871 3.871 3.871 . 0 0 "[ ]" 4
26 1 35 CYS HB2 1 36 SER H 4.000 . 4.500 3.420 3.420 3.420 . 0 0 "[ ]" 4
27 1 35 CYS HB3 1 36 SER H 4.000 . 4.500 2.674 2.674 2.674 . 0 0 "[ ]" 4
28 1 36 SER QB 1 37 LYS H 3.000 . 4.500 2.979 2.979 2.979 . 0 0 "[ ]" 4
29 1 38 PRO HB2 1 39 GLY H 3.000 . 3.500 3.334 3.334 3.334 . 0 0 "[ ]" 4
30 1 38 PRO HB3 1 39 GLY H 4.000 . 4.500 3.846 3.846 3.846 . 0 0 "[ ]" 4
31 1 41 ILE HB 1 42 PHE H 4.000 . 4.500 4.079 4.079 4.079 . 0 0 "[ ]" 4
32 1 42 PHE HB2 1 43 LEU H 4.000 . 4.500 4.375 4.375 4.375 . 0 0 "[ ]" 4
33 1 42 PHE HB3 1 43 LEU H 3.000 . 3.500 3.391 3.391 3.391 . 0 0 "[ ]" 4
34 1 43 LEU QB 1 44 THR H 3.000 . 4.500 3.651 3.651 3.651 . 0 0 "[ ]" 4
35 1 44 THR HB 1 45 LYS H 3.000 . 3.500 2.518 2.518 2.518 . 0 0 "[ ]" 4
36 1 46 ARG HB3 1 47 GLY H 3.000 . 3.500 3.547 3.547 3.547 0.047 1 0 "[ ]" 4
37 1 48 ARG HB2 1 49 GLN H 4.000 . 4.500 3.396 3.396 3.396 . 0 0 "[ ]" 4
38 1 49 GLN HB3 1 50 VAL H 4.000 . 4.500 2.875 2.875 2.875 . 0 0 "[ ]" 4
39 1 51 CYS HB3 1 52 ALA H 4.000 . 4.500 3.284 3.284 3.284 . 0 0 "[ ]" 4
40 1 51 CYS HB2 1 52 ALA H 4.000 . 4.500 4.203 4.203 4.203 . 0 0 "[ ]" 4
41 1 52 ALA MB 1 53 ASP H 3.000 . 4.500 2.571 2.571 2.571 . 0 0 "[ ]" 4
42 1 54 LYS HB3 1 55 SER H 4.000 . 4.500 4.150 4.150 4.150 . 0 0 "[ ]" 4
43 1 54 LYS HB2 1 55 SER H 4.000 . 4.500 3.797 3.797 3.797 . 0 0 "[ ]" 4
44 1 56 LYS QB 1 57 ASP H 3.000 . 4.500 1.854 1.854 1.854 . 0 0 "[ ]" 4
45 1 57 ASP QB 1 58 TRP H 3.000 . 4.500 2.364 2.364 2.364 . 0 0 "[ ]" 4
46 1 60 LYS QB 1 61 LYS H 3.000 . 4.500 2.422 2.422 2.422 . 0 0 "[ ]" 4
47 1 61 LYS QB 1 62 LEU H 2.400 . 3.900 2.506 2.506 2.506 . 0 0 "[ ]" 4
48 1 62 LEU HB3 1 63 MET H 3.000 . 3.500 3.504 3.504 3.504 0.004 1 0 "[ ]" 4
49 1 63 MET HB3 1 64 GLN H 3.000 . 3.500 3.504 3.504 3.504 0.004 1 0 "[ ]" 4
50 1 63 MET HB2 1 64 GLN H 3.000 . 3.500 2.651 2.651 2.651 . 0 0 "[ ]" 4
51 1 65 GLN QB 1 66 LEU H 3.000 . 4.500 2.801 2.801 2.801 . 0 0 "[ ]" 4
52 1 67 PRO HB2 1 68 VAL H 2.400 . 2.900 1.846 1.846 1.846 . 0 0 "[ ]" 4
53 1 67 PRO HB3 1 68 VAL H 3.000 . 3.500 3.354 3.354 3.354 . 0 0 "[ ]" 4
54 1 68 VAL HB 1 69 THR H 4.000 . 4.500 4.298 4.298 4.298 . 0 0 "[ ]" 4
55 1 8 PRO QG 1 9 ASP H 4.000 . 5.500 4.849 4.849 4.849 . 0 0 "[ ]" 4
56 1 23 VAL MG1 1 24 LEU H 3.000 . 4.000 2.098 2.098 2.098 . 0 0 "[ ]" 4
57 1 31 THR MG 1 32 SER H 3.000 . 4.000 3.357 3.357 3.357 . 0 0 "[ ]" 4
58 1 40 VAL MG2 1 41 ILE H 4.000 . 5.000 3.985 3.985 3.985 . 0 0 "[ ]" 4
59 1 40 VAL MG1 1 41 ILE H 3.000 . 4.000 2.125 2.125 2.125 . 0 0 "[ ]" 4
60 1 41 ILE QG 1 42 PHE H 4.000 . 5.000 3.776 3.776 3.776 . 0 0 "[ ]" 4
61 1 41 ILE MG 1 42 PHE H 3.000 . 4.000 2.000 2.000 2.000 . 0 0 "[ ]" 4
62 1 48 ARG HG3 1 49 GLN H 4.000 . 4.500 4.349 4.349 4.349 . 0 0 "[ ]" 4
63 1 48 ARG HG2 1 49 GLN H 4.000 . 4.500 3.274 3.274 3.274 . 0 0 "[ ]" 4
64 1 49 GLN QG 1 50 VAL H 4.000 . 5.500 3.449 3.449 3.449 . 0 0 "[ ]" 4
65 1 50 VAL MG2 1 51 CYS H 4.000 . 5.000 3.993 3.993 3.993 . 0 0 "[ ]" 4
66 1 50 VAL MG1 1 51 CYS H 3.000 . 4.000 2.742 2.742 2.742 . 0 0 "[ ]" 4
67 1 58 TRP HE1 1 59 VAL MG2 4.000 . 5.000 3.202 3.202 3.202 . 0 0 "[ ]" 4
68 1 58 TRP HE3 1 59 VAL MG2 3.000 . 4.000 3.154 3.154 3.154 . 0 0 "[ ]" 4
69 1 58 TRP H 1 59 VAL MG2 4.000 . 5.000 3.852 3.852 3.852 . 0 0 "[ ]" 4
70 1 58 TRP HZ3 1 59 VAL MG2 3.000 . 4.000 2.868 2.868 2.868 . 0 0 "[ ]" 4
71 1 59 VAL MG1 1 60 LYS H 4.000 . 5.000 3.694 3.694 3.694 . 0 0 "[ ]" 4
72 1 59 VAL MG2 1 60 LYS H 4.000 . 5.000 3.916 3.916 3.916 . 0 0 "[ ]" 4
73 1 67 PRO QG 1 68 VAL H 4.000 . 5.500 2.036 2.036 2.036 . 0 0 "[ ]" 4
74 1 68 VAL MG1 1 69 THR H 3.000 . 4.000 3.063 3.063 3.063 . 0 0 "[ ]" 4
75 1 68 VAL MG2 1 69 THR H 3.000 . 4.000 2.640 2.640 2.640 . 0 0 "[ ]" 4
76 1 24 LEU QD 1 25 LEU H 3.000 . 3.500 2.096 2.096 2.096 . 0 0 "[ ]" 4
77 1 25 LEU MD1 1 26 SER H 3.000 . 3.500 2.585 2.585 2.585 . 0 0 "[ ]" 4
78 1 34 LEU QD 1 35 CYS H 4.000 . 5.500 3.783 3.783 3.783 . 0 0 "[ ]" 4
79 1 37 LYS H 1 38 PRO QD 4.000 . 5.500 2.358 2.358 2.358 . 0 0 "[ ]" 4
80 1 43 LEU QD 1 44 THR H 5.000 . 7.500 4.606 4.606 4.606 . 0 0 "[ ]" 4
81 1 54 LYS QD 1 55 SER H 4.000 . 5.500 4.389 4.389 4.389 . 0 0 "[ ]" 4
82 1 62 LEU MD1 1 63 MET H 4.000 . 5.000 4.073 4.073 4.073 . 0 0 "[ ]" 4
83 1 62 LEU MD2 1 63 MET H 5.000 . 6.000 4.758 4.758 4.758 . 0 0 "[ ]" 4
84 1 5 TRP HE3 1 6 HIS HA 4.000 . 4.500 4.214 4.214 4.214 . 0 0 "[ ]" 4
85 1 7 ARG HA 1 8 PRO QD 3.000 . 4.500 1.918 1.918 1.918 . 0 0 "[ ]" 4
86 1 18 ARG HA 1 19 PRO HD3 2.400 . 2.900 1.875 1.875 1.875 . 0 0 "[ ]" 4
87 1 18 ARG HA 1 19 PRO HD2 2.400 . 2.900 2.576 2.576 2.576 . 0 0 "[ ]" 4
88 1 20 LEU HB3 1 21 PRO HD3 4.000 . 4.500 3.041 3.041 3.041 . 0 0 "[ ]" 4
89 1 20 LEU HB3 1 21 PRO HD2 4.000 . 4.500 2.243 2.243 2.243 . 0 0 "[ ]" 4
90 1 20 LEU HA 1 21 PRO HD3 3.000 . 3.500 1.922 1.922 1.922 . 0 0 "[ ]" 4
91 1 20 LEU HA 1 21 PRO HD2 3.000 . 3.500 2.665 2.665 2.665 . 0 0 "[ ]" 4
92 1 27 SER HA 1 28 TRP HD1 3.000 . 3.500 2.817 2.817 2.817 . 0 0 "[ ]" 4
93 1 28 TRP HE3 1 29 TYR HA 3.000 . 4.500 3.527 3.527 3.527 . 0 0 "[ ]" 4
94 1 28 TRP HA 1 29 TYR QD 4.000 . 6.800 3.850 3.850 3.850 . 0 0 "[ ]" 4
95 1 29 TYR HB3 1 30 PRO QD 3.000 . 4.500 3.652 3.652 3.652 . 0 0 "[ ]" 4
96 1 29 TYR HB2 1 30 PRO QD 3.000 . 4.500 2.460 2.460 2.460 . 0 0 "[ ]" 4
97 1 29 TYR HA 1 30 PRO HD3 3.000 . 3.500 1.880 1.880 1.880 . 0 0 "[ ]" 4
98 1 29 TYR HA 1 30 PRO HD2 3.000 . 3.500 2.459 2.459 2.459 . 0 0 "[ ]" 4
99 1 42 PHE QD 1 43 LEU H 5.000 . 7.500 4.079 4.079 4.079 . 0 0 "[ ]" 4
100 1 43 LEU HA 1 44 THR MG 4.000 . 5.000 3.724 3.724 3.724 . 0 0 "[ ]" 4
101 1 44 THR HA 1 45 LYS QD 4.000 . 5.500 4.922 4.922 4.922 . 0 0 "[ ]" 4
102 1 49 GLN HA 1 50 VAL MG2 4.000 2.800 5.000 3.613 3.613 3.613 . 0 0 "[ ]" 4
103 1 58 TRP HE3 1 59 VAL HA 3.000 . 3.500 3.098 3.098 3.098 . 0 0 "[ ]" 4
104 1 58 TRP HZ3 1 59 VAL HA 4.000 . 4.500 3.785 3.785 3.785 . 0 0 "[ ]" 4
105 1 66 LEU HB3 1 67 PRO HD3 3.000 . 3.500 2.935 2.935 2.935 . 0 0 "[ ]" 4
106 1 66 LEU HB3 1 67 PRO HD2 3.000 . 3.500 1.955 1.955 1.955 . 0 0 "[ ]" 4
107 1 66 LEU HA 1 67 PRO HD3 3.000 . 3.500 1.985 1.985 1.985 . 0 0 "[ ]" 4
108 1 66 LEU HA 1 67 PRO HD2 3.000 . 3.500 2.700 2.700 2.700 . 0 0 "[ ]" 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 57
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.250
_Distance_constraint_stats_list.Viol_max 0.085
_Distance_constraint_stats_list.Viol_rms 0.0163
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0044
_Distance_constraint_stats_list.Viol_average_violations_only 0.0312
_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 0.000 0.000 . 0 "[ ]"
1 14 GLY 0.000 0.000 . 0 "[ ]"
1 16 GLN 0.000 0.000 . 0 "[ ]"
1 18 ARG 0.000 0.000 . 0 "[ ]"
1 21 PRO 0.085 0.085 1 0 "[ ]"
1 22 GLN 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.085 0.085 1 0 "[ ]"
1 24 LEU 0.000 0.000 . 0 "[ ]"
1 25 LEU 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 28 TRP 0.000 0.000 . 0 "[ ]"
1 29 TYR 0.000 0.000 . 0 "[ ]"
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 THR 0.000 0.000 . 0 "[ ]"
1 32 SER 0.000 0.000 . 0 "[ ]"
1 34 LEU 0.000 0.000 . 0 "[ ]"
1 35 CYS 0.000 0.000 . 0 "[ ]"
1 37 LYS 0.000 0.000 . 0 "[ ]"
1 44 THR 0.025 0.025 1 0 "[ ]"
1 48 ARG 0.025 0.025 1 0 "[ ]"
1 53 ASP 0.000 0.000 . 0 "[ ]"
1 56 LYS 0.000 0.000 . 0 "[ ]"
1 57 ASP 0.021 0.021 1 0 "[ ]"
1 58 TRP 0.082 0.082 1 0 "[ ]"
1 59 VAL 0.003 0.003 1 0 "[ ]"
1 60 LYS 0.053 0.029 1 0 "[ ]"
1 61 LYS 0.002 0.002 1 0 "[ ]"
1 62 LEU 0.085 0.082 1 0 "[ ]"
1 63 MET 0.032 0.029 1 0 "[ ]"
1 64 GLN 0.002 0.002 1 0 "[ ]"
1 65 GLN 0.000 0.000 . 0 "[ ]"
1 66 LEU 0.000 0.000 . 0 "[ ]"
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 HA 1 14 GLY H 4.000 . 4.500 3.712 3.712 3.712 . 0 0 "[ ]" 5
2 1 21 PRO HA 1 23 VAL H 4.000 . 4.500 3.503 3.503 3.503 . 0 0 "[ ]" 5
3 1 22 GLN HA 1 24 LEU H 4.000 . 4.500 3.478 3.478 3.478 . 0 0 "[ ]" 5
4 1 23 VAL HA 1 25 LEU H 4.000 . 4.500 4.283 4.283 4.283 . 0 0 "[ ]" 5
5 1 22 GLN HA 1 25 LEU H 3.000 . 3.500 2.661 2.661 2.661 . 0 0 "[ ]" 5
6 1 57 ASP HA 1 60 LYS H 3.000 . 3.500 3.521 3.521 3.521 0.021 1 0 "[ ]" 5
7 1 58 TRP HA 1 61 LYS H 3.000 . 3.500 3.356 3.356 3.356 . 0 0 "[ ]" 5
8 1 60 LYS HA 1 63 MET H 3.000 . 3.500 3.503 3.503 3.503 0.003 1 0 "[ ]" 5
9 1 61 LYS HA 1 64 GLN H 3.000 . 3.500 3.502 3.502 3.502 0.002 1 0 "[ ]" 5
10 1 62 LEU HA 1 65 GLN H 3.000 . 3.500 3.006 3.006 3.006 . 0 0 "[ ]" 5
11 1 57 ASP HA 1 61 LYS H 4.000 . 4.500 4.454 4.454 4.454 . 0 0 "[ ]" 5
12 1 58 TRP HA 1 62 LEU H 5.000 . 5.500 4.163 4.163 4.163 . 0 0 "[ ]" 5
13 1 16 GLN HB2 1 18 ARG H 4.000 . 4.500 3.992 3.992 3.992 . 0 0 "[ ]" 5
14 1 32 SER QB 1 34 LEU H 4.000 . 5.500 2.114 2.114 2.114 . 0 0 "[ ]" 5
15 1 32 SER QB 1 35 CYS H 4.000 . 5.500 4.398 4.398 4.398 . 0 0 "[ ]" 5
16 1 35 CYS HB2 1 37 LYS H 4.000 . 4.500 2.692 2.692 2.692 . 0 0 "[ ]" 5
17 1 35 CYS HB3 1 37 LYS H 3.000 . 3.500 2.935 2.935 2.935 . 0 0 "[ ]" 5
18 1 56 LYS QB 1 58 TRP H 3.000 . 4.500 3.138 3.138 3.138 . 0 0 "[ ]" 5
19 1 56 LYS QB 1 59 VAL H 3.000 . 4.500 2.488 2.488 2.488 . 0 0 "[ ]" 5
20 1 56 LYS QB 1 58 TRP HE1 3.000 . 4.500 3.003 3.003 3.003 . 0 0 "[ ]" 5
21 1 58 TRP H 1 60 LYS QB 4.000 . 5.500 4.974 4.974 4.974 . 0 0 "[ ]" 5
22 1 16 GLN HE21 1 18 ARG H 5.000 . 5.500 3.755 3.755 3.755 . 0 0 "[ ]" 5
23 1 16 GLN HE22 1 18 ARG H 5.000 . 5.500 5.224 5.224 5.224 . 0 0 "[ ]" 5
24 1 21 PRO QB 1 24 LEU H 5.000 . 6.500 3.614 3.614 3.614 . 0 0 "[ ]" 5
25 1 21 PRO QG 1 24 LEU H 5.000 . 6.500 3.874 3.874 3.874 . 0 0 "[ ]" 5
26 1 24 LEU QD 1 26 SER H 4.000 . 6.500 4.197 4.197 4.197 . 0 0 "[ ]" 5
27 1 16 GLN QG 1 18 ARG H 3.000 . 4.500 2.020 2.020 2.020 . 0 0 "[ ]" 5
28 1 44 THR MG 1 48 ARG H 3.000 . 4.000 2.068 2.068 2.068 . 0 0 "[ ]" 5
29 1 44 THR H 1 48 ARG H 3.000 . 3.500 3.525 3.525 3.525 0.025 1 0 "[ ]" 5
30 1 59 VAL H 1 61 LYS H 4.000 . 4.500 4.192 4.192 4.192 . 0 0 "[ ]" 5
31 1 57 ASP HA 1 60 LYS QB 3.000 . 4.500 2.948 2.948 2.948 . 0 0 "[ ]" 5
32 1 58 TRP HA 1 61 LYS QB 3.000 . 4.500 2.842 2.842 2.842 . 0 0 "[ ]" 5
33 1 59 VAL HA 1 62 LEU HB3 4.000 . 4.500 4.503 4.503 4.503 0.003 1 0 "[ ]" 5
34 1 59 VAL HA 1 62 LEU HB2 4.000 . 4.500 2.991 2.991 2.991 . 0 0 "[ ]" 5
35 1 60 LYS HA 1 63 MET QB 3.000 . 4.500 2.842 2.842 2.842 . 0 0 "[ ]" 5
36 1 61 LYS HA 1 64 GLN QB 3.000 . 4.500 2.933 2.933 2.933 . 0 0 "[ ]" 5
37 1 62 LEU HA 1 65 GLN HB3 3.000 . 3.500 3.320 3.320 3.320 . 0 0 "[ ]" 5
38 1 62 LEU HA 1 65 GLN HB2 3.000 . 3.500 1.872 1.872 1.872 . 0 0 "[ ]" 5
39 1 63 MET HA 1 66 LEU HB2 4.000 . 4.500 3.886 3.886 3.886 . 0 0 "[ ]" 5
40 1 29 TYR HD1 1 31 THR HA 4.000 . 4.500 3.625 3.625 3.625 . 0 0 "[ ]" 5
41 1 29 TYR HE1 1 31 THR HA 4.000 . 4.500 3.180 3.180 3.180 . 0 0 "[ ]" 5
42 1 21 PRO HB2 1 23 VAL MG1 4.000 . 5.000 1.715 1.715 1.715 0.085 1 0 "[ ]" 5
43 1 21 PRO HB2 1 23 VAL MG2 4.000 . 5.000 4.221 4.221 4.221 . 0 0 "[ ]" 5
44 1 53 ASP HB2 1 56 LYS QG 3.000 . 4.500 2.724 2.724 2.724 . 0 0 "[ ]" 5
45 1 56 LYS QB 1 59 VAL MG2 4.000 . 6.500 2.111 2.111 2.111 . 0 0 "[ ]" 5
46 1 57 ASP HA 1 60 LYS QD 3.000 . 4.500 3.915 3.915 3.915 . 0 0 "[ ]" 5
47 1 60 LYS HA 1 63 MET QG 4.000 2.800 5.500 2.771 2.771 2.771 0.029 1 0 "[ ]" 5
48 1 22 GLN HA 1 25 LEU MD2 3.000 . 5.500 2.806 2.806 2.806 . 0 0 "[ ]" 5
49 1 58 TRP HE3 1 62 LEU MD1 2.400 . 3.400 1.718 1.718 1.718 0.082 1 0 "[ ]" 5
50 1 58 TRP HE3 1 62 LEU MD2 5.000 . 6.000 3.569 3.569 3.569 . 0 0 "[ ]" 5
51 1 58 TRP HZ3 1 62 LEU MD1 3.000 . 4.000 2.340 2.340 2.340 . 0 0 "[ ]" 5
52 1 59 VAL HA 1 62 LEU MD1 3.000 . 4.000 1.824 1.824 1.824 . 0 0 "[ ]" 5
53 1 21 PRO QD 1 24 LEU QD 3.000 . 5.500 2.586 2.586 2.586 . 0 0 "[ ]" 5
54 1 22 GLN HA 1 25 LEU QD 4.000 . 6.500 2.756 2.756 2.756 . 0 0 "[ ]" 5
55 1 28 TRP HE3 1 30 PRO HA 5.000 . 6.000 4.006 4.006 4.006 . 0 0 "[ ]" 5
56 1 63 MET HA 1 66 LEU QD 4.000 . 6.500 4.503 4.503 4.503 . 0 0 "[ ]" 5
57 1 58 TRP HE3 1 62 LEU HG 4.000 . 4.500 3.485 3.485 3.485 . 0 0 "[ ]" 5
stop_
save_
save_distance_constraint_statistics_6
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 6
_Distance_constraint_stats_list.Constraint_count 170
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 0.422
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0120
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0025
_Distance_constraint_stats_list.Viol_average_violations_only 0.0301
_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 11 CYS 0.000 0.000 . 0 "[ ]"
1 13 LEU 0.000 0.000 . 0 "[ ]"
1 14 GLY 0.000 0.000 . 0 "[ ]"
1 15 TYR 0.000 0.000 . 0 "[ ]"
1 16 GLN 0.038 0.020 1 0 "[ ]"
1 17 LYS 0.000 0.000 . 0 "[ ]"
1 19 PRO 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.010 0.010 1 0 "[ ]"
1 22 GLN 0.000 0.000 . 0 "[ ]"
1 24 LEU 0.000 0.000 . 0 "[ ]"
1 25 LEU 0.101 0.091 1 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 SER 0.032 0.020 1 0 "[ ]"
1 28 TRP 0.123 0.086 1 0 "[ ]"
1 29 TYR 0.038 0.038 1 0 "[ ]"
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 THR 0.000 0.000 . 0 "[ ]"
1 33 GLN 0.000 0.000 . 0 "[ ]"
1 35 CYS 0.000 0.000 . 0 "[ ]"
1 37 LYS 0.000 0.000 . 0 "[ ]"
1 38 PRO 0.000 0.000 . 0 "[ ]"
1 39 GLY 0.000 0.000 . 0 "[ ]"
1 40 VAL 0.094 0.086 1 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 PHE 0.038 0.038 1 0 "[ ]"
1 43 LEU 0.003 0.003 1 0 "[ ]"
1 44 THR 0.011 0.011 1 0 "[ ]"
1 45 LYS 0.000 0.000 . 0 "[ ]"
1 46 ARG 0.000 0.000 . 0 "[ ]"
1 47 GLY 0.000 0.000 . 0 "[ ]"
1 49 GLN 0.000 0.000 . 0 "[ ]"
1 50 VAL 0.000 0.000 . 0 "[ ]"
1 51 CYS 0.020 0.020 1 0 "[ ]"
1 52 ALA 0.080 0.080 1 0 "[ ]"
1 53 ASP 0.000 0.000 . 0 "[ ]"
1 54 LYS 0.000 0.000 . 0 "[ ]"
1 58 TRP 0.029 0.018 1 0 "[ ]"
1 59 VAL 0.080 0.080 1 0 "[ ]"
1 62 LEU 0.091 0.091 1 0 "[ ]"
1 63 MET 0.000 0.000 . 0 "[ ]"
1 66 LEU 0.034 0.025 1 0 "[ ]"
1 67 PRO 0.000 0.000 . 0 "[ ]"
1 68 VAL 0.024 0.020 1 0 "[ ]"
1 69 THR 0.000 0.000 . 0 "[ ]"
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 14 GLY H 1 37 LYS QE 4.000 . 5.500 4.378 4.378 4.378 . 0 0 "[ ]" 6
2 1 15 TYR HB2 1 53 ASP H 4.000 . 4.500 4.218 4.218 4.218 . 0 0 "[ ]" 6
3 1 16 GLN HB3 1 52 ALA HA 4.000 . 4.500 4.450 4.450 4.450 . 0 0 "[ ]" 6
4 1 16 GLN HB3 1 58 TRP HH2 4.000 . 4.500 2.595 2.595 2.595 . 0 0 "[ ]" 6
5 1 16 GLN HB2 1 58 TRP HH2 3.000 . 3.500 2.543 2.543 2.543 . 0 0 "[ ]" 6
6 1 16 GLN QG 1 58 TRP HH2 4.000 . 5.500 3.276 3.276 3.276 . 0 0 "[ ]" 6
7 1 16 GLN HB3 1 58 TRP HZ2 3.000 . 3.500 2.205 2.205 2.205 . 0 0 "[ ]" 6
8 1 16 GLN HB2 1 50 VAL MG2 4.000 . 5.000 4.076 4.076 4.076 . 0 0 "[ ]" 6
9 1 16 GLN HB2 1 50 VAL MG1 3.000 . 4.000 1.975 1.975 1.975 . 0 0 "[ ]" 6
10 1 16 GLN HB2 1 58 TRP HZ2 3.000 . 3.500 3.518 3.518 3.518 0.018 1 0 "[ ]" 6
11 1 16 GLN HB2 1 58 TRP HZ3 5.000 . 5.500 4.704 4.704 4.704 . 0 0 "[ ]" 6
12 1 16 GLN QG 1 50 VAL MG1 4.000 . 6.000 2.303 2.303 2.303 . 0 0 "[ ]" 6
13 1 16 GLN QG 1 58 TRP HZ2 4.000 . 5.500 3.778 3.778 3.778 . 0 0 "[ ]" 6
14 1 17 LYS HA 1 58 TRP HZ2 4.000 . 4.500 4.289 4.289 4.289 . 0 0 "[ ]" 6
15 1 19 PRO QG 1 58 TRP HE1 4.000 . 5.500 4.764 4.764 4.764 . 0 0 "[ ]" 6
16 1 19 PRO QB 1 58 TRP HZ2 5.000 . 6.500 5.436 5.436 5.436 . 0 0 "[ ]" 6
17 1 19 PRO QB 1 58 TRP HE3 3.000 . 4.500 4.067 4.067 4.067 . 0 0 "[ ]" 6
18 1 20 LEU H 1 58 TRP HE3 4.000 . 4.500 2.989 2.989 2.989 . 0 0 "[ ]" 6
19 1 20 LEU H 1 58 TRP HH2 4.000 . 4.500 4.510 4.510 4.510 0.010 1 0 "[ ]" 6
20 1 20 LEU H 1 58 TRP HZ3 3.000 . 3.500 3.396 3.396 3.396 . 0 0 "[ ]" 6
21 1 20 LEU MD2 1 58 TRP HZ3 4.000 . 5.000 4.141 4.141 4.141 . 0 0 "[ ]" 6
22 1 20 LEU MD2 1 58 TRP HH2 4.000 . 5.000 3.945 3.945 3.945 . 0 0 "[ ]" 6
23 1 20 LEU HB3 1 58 TRP HZ3 5.000 . 6.000 5.441 5.441 5.441 . 0 0 "[ ]" 6
24 1 20 LEU HB2 1 58 TRP HZ3 4.000 . 4.500 4.219 4.219 4.219 . 0 0 "[ ]" 6
25 1 22 GLN HB2 1 62 LEU MD2 5.000 . 6.000 2.071 2.071 2.071 . 0 0 "[ ]" 6
26 1 22 GLN QG 1 62 LEU HG 4.000 . 5.500 4.851 4.851 4.851 . 0 0 "[ ]" 6
27 1 22 GLN H 1 62 LEU MD2 4.000 . 5.000 3.404 3.404 3.404 . 0 0 "[ ]" 6
28 1 22 GLN QG 1 66 LEU QD 3.000 . 5.500 1.866 1.866 1.866 . 0 0 "[ ]" 6
29 1 22 GLN HE21 1 66 LEU QD 3.000 . 5.500 1.946 1.946 1.946 . 0 0 "[ ]" 6
30 1 22 GLN HE22 1 66 LEU QD 3.000 . 5.500 2.961 2.961 2.961 . 0 0 "[ ]" 6
31 1 24 LEU QD 1 46 ARG H 4.000 . 6.500 3.191 3.191 3.191 . 0 0 "[ ]" 6
32 1 25 LEU HA 1 45 LYS H 3.000 . 3.500 2.627 2.627 2.627 . 0 0 "[ ]" 6
33 1 25 LEU MD1 1 45 LYS H 4.000 . 5.000 3.602 3.602 3.602 . 0 0 "[ ]" 6
34 1 25 LEU HA 1 44 THR HA 2.400 . 2.900 1.964 1.964 1.964 . 0 0 "[ ]" 6
35 1 25 LEU HB2 1 44 THR HA 4.000 . 4.500 4.422 4.422 4.422 . 0 0 "[ ]" 6
36 1 25 LEU HB3 1 44 THR HA 4.000 . 4.500 4.511 4.511 4.511 0.011 1 0 "[ ]" 6
37 1 25 LEU MD2 1 44 THR HA 5.000 . 6.000 4.417 4.417 4.417 . 0 0 "[ ]" 6
38 1 25 LEU MD2 1 58 TRP HE3 5.000 . 6.000 4.491 4.491 4.491 . 0 0 "[ ]" 6
39 1 25 LEU MD1 1 44 THR HA 2.400 . 3.400 1.823 1.823 1.823 . 0 0 "[ ]" 6
40 1 25 LEU MD1 1 44 THR HB 3.000 . 4.000 3.046 3.046 3.046 . 0 0 "[ ]" 6
41 1 26 SER H 1 45 LYS H 4.000 . 4.500 3.346 3.346 3.346 . 0 0 "[ ]" 6
42 1 26 SER QB 1 45 LYS H 5.000 . 6.500 2.996 2.996 2.996 . 0 0 "[ ]" 6
43 1 27 SER H 1 43 LEU H 3.000 . 3.500 3.503 3.503 3.503 0.003 1 0 "[ ]" 6
44 1 28 TRP HE1 1 63 MET QB 4.000 . 5.500 4.285 4.285 4.285 . 0 0 "[ ]" 6
45 1 28 TRP HZ3 1 40 VAL MG1 4.000 . 5.000 3.097 3.097 3.097 . 0 0 "[ ]" 6
46 1 28 TRP HE3 1 40 VAL HB 3.000 . 4.000 4.008 4.008 4.008 0.008 1 0 "[ ]" 6
47 1 28 TRP HE3 1 40 VAL MG1 4.000 . 5.000 1.714 1.714 1.714 0.086 1 0 "[ ]" 6
48 1 28 TRP HE3 1 40 VAL MG2 3.000 . 4.000 3.198 3.198 3.198 . 0 0 "[ ]" 6
49 1 28 TRP HH2 1 63 MET ME 3.000 . 4.000 2.712 2.712 2.712 . 0 0 "[ ]" 6
50 1 28 TRP QB 1 42 PHE HA 3.000 . 4.500 2.651 2.651 2.651 . 0 0 "[ ]" 6
51 1 28 TRP HA 1 43 LEU H 3.000 . 3.500 2.702 2.702 2.702 . 0 0 "[ ]" 6
52 1 28 TRP QB 1 43 LEU H 4.000 . 5.500 3.946 3.946 3.946 . 0 0 "[ ]" 6
53 1 28 TRP HE1 1 66 LEU H . . 3.500 3.525 3.525 3.525 0.025 1 0 "[ ]" 6
54 1 28 TRP H 1 69 THR H 3.000 . 3.500 2.950 2.950 2.950 . 0 0 "[ ]" 6
55 1 29 TYR HB3 1 69 THR H 5.000 . 5.500 3.615 3.615 3.615 . 0 0 "[ ]" 6
56 1 29 TYR HB2 1 69 THR H 5.000 . 5.500 4.411 4.411 4.411 . 0 0 "[ ]" 6
57 1 30 PRO HA 1 40 VAL HA 2.400 . 2.900 2.518 2.518 2.518 . 0 0 "[ ]" 6
58 1 30 PRO HA 1 41 ILE H 4.000 . 4.500 3.713 3.713 3.713 . 0 0 "[ ]" 6
59 1 11 CYS HA 1 31 THR HB 4.000 . 4.500 3.484 3.484 3.484 . 0 0 "[ ]" 6
60 1 11 CYS HA 1 31 THR MG 3.000 . 4.000 2.697 2.697 2.697 . 0 0 "[ ]" 6
61 1 31 THR MG 1 40 VAL HA 3.000 . 4.000 3.056 3.056 3.056 . 0 0 "[ ]" 6
62 1 31 THR MG 1 39 GLY H 3.000 . 4.000 1.999 1.999 1.999 . 0 0 "[ ]" 6
63 1 31 THR H 1 39 GLY H 4.000 . 5.000 4.450 4.450 4.450 . 0 0 "[ ]" 6
64 1 11 CYS H 1 35 CYS HB3 4.000 . 5.000 4.728 4.728 4.728 . 0 0 "[ ]" 6
65 1 13 LEU HA 1 37 LYS QB 5.000 . 6.500 4.621 4.621 4.621 . 0 0 "[ ]" 6
66 1 13 LEU HA 1 37 LYS QD 5.000 . 6.500 3.786 3.786 3.786 . 0 0 "[ ]" 6
67 1 13 LEU HA 1 37 LYS QG 2.400 . 3.900 2.614 2.614 2.614 . 0 0 "[ ]" 6
68 1 31 THR MG 1 38 PRO HB2 3.000 . 4.000 1.837 1.837 1.837 . 0 0 "[ ]" 6
69 1 33 GLN HA 1 38 PRO HB2 4.000 . 5.000 3.750 3.750 3.750 . 0 0 "[ ]" 6
70 1 39 GLY QA 1 54 LYS H 4.000 . 5.500 3.693 3.693 3.693 . 0 0 "[ ]" 6
71 1 30 PRO HA 1 40 VAL HB 4.000 . 4.500 4.360 4.360 4.360 . 0 0 "[ ]" 6
72 1 30 PRO HA 1 40 VAL MG2 4.000 . 5.000 2.009 2.009 2.009 . 0 0 "[ ]" 6
73 1 30 PRO HA 1 40 VAL MG1 3.000 . 4.000 2.311 2.311 2.311 . 0 0 "[ ]" 6
74 1 31 THR H 1 40 VAL HA 3.000 . 3.500 2.937 2.937 2.937 . 0 0 "[ ]" 6
75 1 40 VAL MG1 1 52 ALA H 5.000 . 6.000 4.599 4.599 4.599 . 0 0 "[ ]" 6
76 1 40 VAL MG2 1 52 ALA H 5.000 . 6.000 5.004 5.004 5.004 . 0 0 "[ ]" 6
77 1 29 TYR H 1 40 VAL MG1 4.000 . 5.000 2.866 2.866 2.866 . 0 0 "[ ]" 6
78 1 31 THR H 1 40 VAL MG1 4.000 . 5.000 4.039 4.039 4.039 . 0 0 "[ ]" 6
79 1 41 ILE HA 1 52 ALA H 4.000 . 4.500 2.928 2.928 2.928 . 0 0 "[ ]" 6
80 1 29 TYR H 1 41 ILE HB 4.000 . 4.500 3.887 3.887 3.887 . 0 0 "[ ]" 6
81 1 29 TYR H 1 41 ILE MG 5.000 . 6.000 4.090 4.090 4.090 . 0 0 "[ ]" 6
82 1 41 ILE MD 1 52 ALA H 4.000 . 5.000 4.022 4.022 4.022 . 0 0 "[ ]" 6
83 1 41 ILE MG 1 50 VAL H 3.000 . 4.000 1.914 1.914 1.914 . 0 0 "[ ]" 6
84 1 41 ILE HA 1 51 CYS HA 2.400 . 2.900 2.066 2.066 2.066 . 0 0 "[ ]" 6
85 1 41 ILE MD 1 51 CYS HA 3.000 . 4.000 3.239 3.239 3.239 . 0 0 "[ ]" 6
86 1 41 ILE QG 1 51 CYS HA 4.000 . 5.000 1.867 1.867 1.867 . 0 0 "[ ]" 6
87 1 29 TYR HE2 1 41 ILE QG 4.000 . 5.000 3.866 3.866 3.866 . 0 0 "[ ]" 6
88 1 25 LEU MD1 1 42 PHE HB3 3.000 . 4.500 2.400 2.400 2.400 . 0 0 "[ ]" 6
89 1 25 LEU MD1 1 42 PHE HB2 3.000 . 4.500 3.377 3.377 3.377 . 0 0 "[ ]" 6
90 1 28 TRP HA 1 42 PHE HA 2.400 . 2.900 2.176 2.176 2.176 . 0 0 "[ ]" 6
91 1 29 TYR H 1 42 PHE HA 3.000 . 3.500 3.538 3.538 3.538 0.038 1 0 "[ ]" 6
92 1 42 PHE HB2 1 50 VAL H 4.000 . 4.500 3.310 3.310 3.310 . 0 0 "[ ]" 6
93 1 42 PHE HB2 1 50 VAL HB 3.000 . 3.500 2.189 2.189 2.189 . 0 0 "[ ]" 6
94 1 42 PHE H 1 50 VAL H 3.000 . 3.500 2.189 2.189 2.189 . 0 0 "[ ]" 6
95 1 42 PHE HB2 1 50 VAL MG1 4.000 . 5.000 3.223 3.223 3.223 . 0 0 "[ ]" 6
96 1 42 PHE HB2 1 50 VAL MG2 4.000 . 5.000 3.789 3.789 3.789 . 0 0 "[ ]" 6
97 1 42 PHE HZ 1 59 VAL MG1 3.000 . 4.000 2.723 2.723 2.723 . 0 0 "[ ]" 6
98 1 42 PHE HZ 1 62 LEU HB3 4.000 . 4.500 3.281 3.281 3.281 . 0 0 "[ ]" 6
99 1 42 PHE HZ 1 62 LEU HB2 3.000 . 3.500 2.488 2.488 2.488 . 0 0 "[ ]" 6
100 1 42 PHE HZ 1 62 LEU MD1 3.000 . 4.000 3.002 3.002 3.002 . 0 0 "[ ]" 6
101 1 42 PHE HZ 1 62 LEU MD2 5.000 . 6.000 4.582 4.582 4.582 . 0 0 "[ ]" 6
102 1 42 PHE HZ 1 63 MET HG3 4.000 . 4.500 3.066 3.066 3.066 . 0 0 "[ ]" 6
103 1 42 PHE HZ 1 63 MET HG2 4.000 . 4.500 2.872 2.872 2.872 . 0 0 "[ ]" 6
104 1 42 PHE HZ 1 63 MET H 4.000 . 5.000 3.317 3.317 3.317 . 0 0 "[ ]" 6
105 1 43 LEU HA 1 49 GLN HA 3.000 . 3.500 2.399 2.399 2.399 . 0 0 "[ ]" 6
106 1 26 SER H 1 43 LEU QB 4.000 . 5.500 4.739 4.739 4.739 . 0 0 "[ ]" 6
107 1 27 SER H 1 43 LEU QB 3.000 . 4.500 3.437 3.437 3.437 . 0 0 "[ ]" 6
108 1 28 TRP H 1 43 LEU QD 4.000 . 6.500 3.476 3.476 3.476 . 0 0 "[ ]" 6
109 1 26 SER H 1 44 THR HA 3.000 . 3.500 2.354 2.354 2.354 . 0 0 "[ ]" 6
110 1 25 LEU HA 1 44 THR HB 3.000 . 3.500 3.112 3.112 3.112 . 0 0 "[ ]" 6
111 1 25 LEU HA 1 44 THR MG 4.000 . 5.000 3.051 3.051 3.051 . 0 0 "[ ]" 6
112 1 25 LEU H 1 45 LYS QD 3.000 . 4.500 3.481 3.481 3.481 . 0 0 "[ ]" 6
113 1 26 SER H 1 45 LYS QG 4.000 . 5.500 3.362 3.362 3.362 . 0 0 "[ ]" 6
114 1 26 SER QB 1 45 LYS HA 4.000 . 5.500 2.215 2.215 2.215 . 0 0 "[ ]" 6
115 1 24 LEU QD 1 47 GLY HA3 4.000 . 6.500 4.128 4.128 4.128 . 0 0 "[ ]" 6
116 1 24 LEU QD 1 47 GLY HA2 4.000 . 6.500 3.010 3.010 3.010 . 0 0 "[ ]" 6
117 1 41 ILE MG 1 49 GLN HB2 3.000 . 4.000 3.294 3.294 3.294 . 0 0 "[ ]" 6
118 1 41 ILE MG 1 49 GLN HB3 3.000 . 4.000 1.868 1.868 1.868 . 0 0 "[ ]" 6
119 1 41 ILE MG 1 49 GLN QG 4.000 . 6.000 1.869 1.869 1.869 . 0 0 "[ ]" 6
120 1 41 ILE QG 1 49 GLN QG 4.000 . 6.000 4.044 4.044 4.044 . 0 0 "[ ]" 6
121 1 41 ILE HA 1 50 VAL H 4.000 . 4.500 3.794 3.794 3.794 . 0 0 "[ ]" 6
122 1 42 PHE H 1 50 VAL HB 4.000 . 5.000 3.083 3.083 3.083 . 0 0 "[ ]" 6
123 1 16 GLN H 1 50 VAL MG1 4.000 . 5.000 3.226 3.226 3.226 . 0 0 "[ ]" 6
124 1 41 ILE QG 1 50 VAL HB 5.000 . 6.500 5.760 5.760 5.760 . 0 0 "[ ]" 6
125 1 40 VAL H 1 51 CYS HA 5.000 . 5.500 4.357 4.357 4.357 . 0 0 "[ ]" 6
126 1 42 PHE H 1 51 CYS HA 4.000 . 4.500 3.658 3.658 3.658 . 0 0 "[ ]" 6
127 1 16 GLN H 1 51 CYS HB3 4.000 . 4.500 4.520 4.520 4.520 0.020 1 0 "[ ]" 6
128 1 16 GLN H 1 51 CYS HB2 4.000 . 4.500 3.631 3.631 3.631 . 0 0 "[ ]" 6
129 1 15 TYR HA 1 51 CYS HB3 3.000 . 3.500 3.235 3.235 3.235 . 0 0 "[ ]" 6
130 1 15 TYR HA 1 51 CYS HB2 4.000 . 4.500 2.684 2.684 2.684 . 0 0 "[ ]" 6
131 1 40 VAL H 1 52 ALA H 3.000 . 3.500 2.825 2.825 2.825 . 0 0 "[ ]" 6
132 1 52 ALA MB 1 58 TRP HZ2 4.000 . 5.500 2.946 2.946 2.946 . 0 0 "[ ]" 6
133 1 52 ALA MB 1 58 TRP HH2 4.000 . 5.000 2.211 2.211 2.211 . 0 0 "[ ]" 6
134 1 52 ALA MB 1 59 VAL MG2 3.000 . 4.500 1.720 1.720 1.720 0.080 1 0 "[ ]" 6
135 1 52 ALA MB 1 59 VAL MG1 3.000 . 4.500 1.877 1.877 1.877 . 0 0 "[ ]" 6
136 1 53 ASP H 1 59 VAL MG2 4.000 . 5.000 2.415 2.415 2.415 . 0 0 "[ ]" 6
137 1 54 LYS HA 1 59 VAL HB 4.000 . 4.500 2.991 2.991 2.991 . 0 0 "[ ]" 6
138 1 54 LYS HA 1 59 VAL MG1 3.000 . 4.000 1.905 1.905 1.905 . 0 0 "[ ]" 6
139 1 54 LYS HA 1 59 VAL MG2 4.000 . 5.000 4.191 4.191 4.191 . 0 0 "[ ]" 6
140 1 25 LEU MD2 1 62 LEU MD2 3.000 . 4.500 1.709 1.709 1.709 0.091 1 0 "[ ]" 6
141 1 22 GLN HA 1 62 LEU MD2 3.000 . 4.000 2.997 2.997 2.997 . 0 0 "[ ]" 6
142 1 28 TRP HZ2 1 63 MET HB3 5.000 . 5.500 3.505 3.505 3.505 . 0 0 "[ ]" 6
143 1 28 TRP HZ2 1 63 MET HB2 5.000 . 5.500 5.134 5.134 5.134 . 0 0 "[ ]" 6
144 1 28 TRP HZ2 1 63 MET ME 3.000 . 4.500 3.568 3.568 3.568 . 0 0 "[ ]" 6
145 1 28 TRP HE1 1 63 MET HA 2.400 . 2.900 2.518 2.518 2.518 . 0 0 "[ ]" 6
146 1 40 VAL MG1 1 63 MET ME 3.000 . 4.000 2.644 2.644 2.644 . 0 0 "[ ]" 6
147 1 28 TRP HE1 1 66 LEU HB3 4.000 . 4.500 3.792 3.792 3.792 . 0 0 "[ ]" 6
148 1 28 TRP H 1 66 LEU HB3 4.000 . 4.500 4.435 4.435 4.435 . 0 0 "[ ]" 6
149 1 28 TRP HE1 1 66 LEU HB2 3.000 . 3.500 2.378 2.378 2.378 . 0 0 "[ ]" 6
150 1 28 TRP H 1 66 LEU HB2 4.000 . 4.500 4.281 4.281 4.281 . 0 0 "[ ]" 6
151 1 28 TRP HD1 1 66 LEU HA 5.000 . 5.500 4.923 4.923 4.923 . 0 0 "[ ]" 6
152 1 27 SER HA 1 66 LEU HB3 3.000 . 3.500 2.195 2.195 2.195 . 0 0 "[ ]" 6
153 1 28 TRP HD1 1 66 LEU HB3 3.000 . 3.500 3.159 3.159 3.159 . 0 0 "[ ]" 6
154 1 27 SER HA 1 66 LEU HB2 3.000 . 3.500 2.906 2.906 2.906 . 0 0 "[ ]" 6
155 1 28 TRP HD1 1 66 LEU HB2 2.400 . 2.900 1.966 1.966 1.966 . 0 0 "[ ]" 6
156 1 27 SER HA 1 66 LEU HA 4.000 . 4.500 4.509 4.509 4.509 0.009 1 0 "[ ]" 6
157 1 22 GLN HA 1 66 LEU QD 3.000 . 5.500 3.655 3.655 3.655 . 0 0 "[ ]" 6
158 1 26 SER HA 1 66 LEU QD 3.000 . 5.500 3.384 3.384 3.384 . 0 0 "[ ]" 6
159 1 27 SER HA 1 66 LEU QD 3.000 . 5.500 2.223 2.223 2.223 . 0 0 "[ ]" 6
160 1 62 LEU HA 1 66 LEU QD 3.000 . 5.500 3.565 3.565 3.565 . 0 0 "[ ]" 6
161 1 66 LEU QD 1 67 PRO QD 3.000 . 5.500 2.845 2.845 2.845 . 0 0 "[ ]" 6
162 1 28 TRP HD1 1 66 LEU QD 3.000 . 5.500 2.010 2.010 2.010 . 0 0 "[ ]" 6
163 1 27 SER HA 1 68 VAL HA 4.000 . 4.500 4.520 4.520 4.520 0.020 1 0 "[ ]" 6
164 1 28 TRP H 1 68 VAL HA 4.000 . 4.500 2.523 2.523 2.523 . 0 0 "[ ]" 6
165 1 28 TRP HE1 1 68 VAL HA 4.000 . 4.500 4.002 4.002 4.002 . 0 0 "[ ]" 6
166 1 28 TRP HE1 1 68 VAL MG2 4.000 . 5.000 3.931 3.931 3.931 . 0 0 "[ ]" 6
167 1 28 TRP HH2 1 68 VAL MG2 4.000 . 5.000 2.699 2.699 2.699 . 0 0 "[ ]" 6
168 1 28 TRP HZ2 1 68 VAL MG1 5.000 . 6.000 4.849 4.849 4.849 . 0 0 "[ ]" 6
169 1 28 TRP HZ2 1 68 VAL MG2 3.000 . 4.000 3.196 3.196 3.196 . 0 0 "[ ]" 6
170 1 28 TRP HZ3 1 68 VAL MG2 5.000 2.800 6.000 2.796 2.796 2.796 0.004 1 0 "[ ]" 6
stop_
save_
save_distance_constraint_statistics_7
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 7
_Distance_constraint_stats_list.Constraint_count 81
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 0.264
_Distance_constraint_stats_list.Viol_max 0.076
_Distance_constraint_stats_list.Viol_rms 0.0128
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0377
_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 ALA 0.000 0.000 . 0 "[ ]"
1 4 SER 0.000 0.000 . 0 "[ ]"
1 5 TRP 0.000 0.000 . 0 "[ ]"
1 6 HIS 0.000 0.000 . 0 "[ ]"
1 7 ARG 0.000 0.000 . 0 "[ ]"
1 8 PRO 0.000 0.000 . 0 "[ ]"
1 9 ASP 0.000 0.000 . 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.000 0.000 . 0 "[ ]"
1 12 CYS 0.000 0.000 . 0 "[ ]"
1 13 LEU 0.007 0.007 1 0 "[ ]"
1 14 GLY 0.007 0.007 1 0 "[ ]"
1 15 TYR 0.000 0.000 . 0 "[ ]"
1 16 GLN 0.051 0.051 1 0 "[ ]"
1 17 LYS 0.051 0.051 1 0 "[ ]"
1 18 ARG 0.000 0.000 . 0 "[ ]"
1 19 PRO 0.000 0.000 . 0 "[ ]"
1 20 LEU 0.000 0.000 . 0 "[ ]"
1 21 PRO 0.000 0.000 . 0 "[ ]"
1 22 GLN 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 24 LEU 0.000 0.000 . 0 "[ ]"
1 25 LEU 0.000 0.000 . 0 "[ ]"
1 26 SER 0.000 0.000 . 0 "[ ]"
1 27 SER 0.000 0.000 . 0 "[ ]"
1 28 TRP 0.000 0.000 . 0 "[ ]"
1 29 TYR 0.000 0.000 . 0 "[ ]"
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 THR 0.000 0.000 . 0 "[ ]"
1 32 SER 0.000 0.000 . 0 "[ ]"
1 33 GLN 0.000 0.000 . 0 "[ ]"
1 34 LEU 0.000 0.000 . 0 "[ ]"
1 35 CYS 0.000 0.000 . 0 "[ ]"
1 36 SER 0.000 0.000 . 0 "[ ]"
1 37 LYS 0.000 0.000 . 0 "[ ]"
1 38 PRO 0.000 0.000 . 0 "[ ]"
1 39 GLY 0.000 0.000 . 0 "[ ]"
1 40 VAL 0.000 0.000 . 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 PHE 0.000 0.000 . 0 "[ ]"
1 43 LEU 0.000 0.000 . 0 "[ ]"
1 44 THR 0.000 0.000 . 0 "[ ]"
1 45 LYS 0.000 0.000 . 0 "[ ]"
1 46 ARG 0.000 0.000 . 0 "[ ]"
1 47 GLY 0.076 0.076 1 0 "[ ]"
1 48 ARG 0.076 0.076 1 0 "[ ]"
1 49 GLN 0.000 0.000 . 0 "[ ]"
1 50 VAL 0.000 0.000 . 0 "[ ]"
1 51 CYS 0.000 0.000 . 0 "[ ]"
1 52 ALA 0.000 0.000 . 0 "[ ]"
1 53 ASP 0.000 0.000 . 0 "[ ]"
1 54 LYS 0.000 0.000 . 0 "[ ]"
1 55 SER 0.000 0.000 . 0 "[ ]"
1 56 LYS 0.000 0.000 . 0 "[ ]"
1 57 ASP 0.000 0.000 . 0 "[ ]"
1 58 TRP 0.000 0.000 . 0 "[ ]"
1 59 VAL 0.000 0.000 . 0 "[ ]"
1 60 LYS 0.000 0.000 . 0 "[ ]"
1 61 LYS 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.042 0.042 1 0 "[ ]"
1 63 MET 0.071 0.042 1 0 "[ ]"
1 64 GLN 0.028 0.028 1 0 "[ ]"
1 65 GLN 0.006 0.006 1 0 "[ ]"
1 66 LEU 0.006 0.006 1 0 "[ ]"
1 70 ALA 0.053 0.053 1 0 "[ ]"
1 71 ARG 0.000 0.000 . 0 "[ ]"
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 9 ASP H 1 10 LYS H 4.000 . 4.500 3.672 3.672 3.672 . 0 0 "[ ]" 7
2 1 17 LYS H 1 18 ARG H 4.000 . 4.500 2.669 2.669 2.669 . 0 0 "[ ]" 7
3 1 22 GLN H 1 23 VAL H 3.000 . 3.500 2.576 2.576 2.576 . 0 0 "[ ]" 7
4 1 23 VAL H 1 24 LEU H 3.000 . 3.500 2.644 2.644 2.644 . 0 0 "[ ]" 7
5 1 24 LEU H 1 25 LEU H 2.400 . 2.900 1.968 1.968 1.968 . 0 0 "[ ]" 7
6 1 26 SER H 1 27 SER H 3.000 . 3.500 2.564 2.564 2.564 . 0 0 "[ ]" 7
7 1 33 GLN H 1 34 LEU H 3.000 . 3.500 2.143 2.143 2.143 . 0 0 "[ ]" 7
8 1 34 LEU H 1 35 CYS H 3.000 . 3.500 3.258 3.258 3.258 . 0 0 "[ ]" 7
9 1 36 SER H 1 37 LYS H 4.000 . 4.500 2.551 2.551 2.551 . 0 0 "[ ]" 7
10 1 46 ARG H 1 47 GLY H 2.400 . 2.900 1.851 1.851 1.851 . 0 0 "[ ]" 7
11 1 47 GLY H 1 48 ARG H 3.000 . 3.500 3.576 3.576 3.576 0.076 1 0 "[ ]" 7
12 1 49 GLN H 1 50 VAL H 5.000 . 5.500 4.595 4.595 4.595 . 0 0 "[ ]" 7
13 1 54 LYS H 1 55 SER H 3.000 . 3.500 2.814 2.814 2.814 . 0 0 "[ ]" 7
14 1 55 SER H 1 56 LYS H 3.000 . 3.500 2.715 2.715 2.715 . 0 0 "[ ]" 7
15 1 57 ASP H 1 58 TRP H 4.000 . 4.500 2.281 2.281 2.281 . 0 0 "[ ]" 7
16 1 58 TRP HD1 1 59 VAL H 4.000 . 4.500 3.745 3.745 3.745 . 0 0 "[ ]" 7
17 1 58 TRP H 1 59 VAL H 3.000 . 3.500 2.515 2.515 2.515 . 0 0 "[ ]" 7
18 1 59 VAL H 1 60 LYS H 2.400 . 2.900 2.437 2.437 2.437 . 0 0 "[ ]" 7
19 1 60 LYS H 1 61 LYS H 3.000 . 3.500 2.513 2.513 2.513 . 0 0 "[ ]" 7
20 1 61 LYS H 1 62 LEU H 3.000 . 3.500 2.742 2.742 2.742 . 0 0 "[ ]" 7
21 1 62 LEU H 1 63 MET H 3.000 . 3.500 2.760 2.760 2.760 . 0 0 "[ ]" 7
22 1 63 MET H 1 64 GLN H 3.000 . 3.500 2.800 2.800 2.800 . 0 0 "[ ]" 7
23 1 64 GLN H 1 65 GLN H 3.000 . 3.500 2.333 2.333 2.333 . 0 0 "[ ]" 7
24 1 65 GLN H 1 66 LEU H 3.000 . 3.500 2.444 2.444 2.444 . 0 0 "[ ]" 7
25 1 70 ALA H 1 71 ARG H 4.000 . 4.500 4.041 4.041 4.041 . 0 0 "[ ]" 7
26 1 3 ALA HA 1 4 SER H 4.000 . 4.500 2.806 2.806 2.806 . 0 0 "[ ]" 7
27 1 4 SER HA 1 5 TRP H 3.000 . 3.500 3.473 3.473 3.473 . 0 0 "[ ]" 7
28 1 5 TRP HA 1 6 HIS H 3.000 . 3.500 3.469 3.469 3.469 . 0 0 "[ ]" 7
29 1 6 HIS HA 1 7 ARG H 3.000 . 3.500 3.402 3.402 3.402 . 0 0 "[ ]" 7
30 1 8 PRO HA 1 9 ASP H 2.400 . 2.900 2.372 2.372 2.372 . 0 0 "[ ]" 7
31 1 9 ASP HA 1 10 LYS H 3.000 . 3.500 2.552 2.552 2.552 . 0 0 "[ ]" 7
32 1 10 LYS HA 1 11 CYS H 3.000 . 3.500 3.361 3.361 3.361 . 0 0 "[ ]" 7
33 1 11 CYS HA 1 12 CYS H 4.000 . 4.500 2.584 2.584 2.584 . 0 0 "[ ]" 7
34 1 12 CYS HA 1 13 LEU H 3.000 . 3.500 2.146 2.146 2.146 . 0 0 "[ ]" 7
35 1 13 LEU HA 1 14 GLY H 3.000 . 3.500 3.507 3.507 3.507 0.007 1 0 "[ ]" 7
36 1 14 GLY HA3 1 15 TYR H 2.400 . 2.900 2.382 2.382 2.382 . 0 0 "[ ]" 7
37 1 14 GLY HA2 1 15 TYR H 2.400 . 2.900 2.823 2.823 2.823 . 0 0 "[ ]" 7
38 1 15 TYR HA 1 16 GLN H 2.400 . 2.900 2.400 2.400 2.400 . 0 0 "[ ]" 7
39 1 16 GLN HA 1 17 LYS H 3.000 . 3.500 3.551 3.551 3.551 0.051 1 0 "[ ]" 7
40 1 17 LYS HA 1 18 ARG H 3.000 . 3.500 3.406 3.406 3.406 . 0 0 "[ ]" 7
41 1 19 PRO HA 1 20 LEU H 4.000 . 4.500 2.173 2.173 2.173 . 0 0 "[ ]" 7
42 1 21 PRO HA 1 22 GLN H 2.400 . 2.900 2.184 2.184 2.184 . 0 0 "[ ]" 7
43 1 22 GLN HA 1 23 VAL H 3.000 . 3.500 3.289 3.289 3.289 . 0 0 "[ ]" 7
44 1 23 VAL HA 1 24 LEU H 3.000 . 3.500 3.475 3.475 3.475 . 0 0 "[ ]" 7
45 1 25 LEU HA 1 26 SER H 3.000 . 3.500 2.361 2.361 2.361 . 0 0 "[ ]" 7
46 1 27 SER HA 1 28 TRP H 3.000 . 3.500 2.835 2.835 2.835 . 0 0 "[ ]" 7
47 1 28 TRP HA 1 29 TYR H 2.400 . 2.900 2.198 2.198 2.198 . 0 0 "[ ]" 7
48 1 30 PRO HA 1 31 THR H 2.400 . 2.900 2.235 2.235 2.235 . 0 0 "[ ]" 7
49 1 31 THR HA 1 32 SER H 2.400 . 2.900 2.609 2.609 2.609 . 0 0 "[ ]" 7
50 1 32 SER HA 1 33 GLN H 3.000 . 3.500 2.444 2.444 2.444 . 0 0 "[ ]" 7
51 1 33 GLN HA 1 34 LEU H 3.000 . 3.500 3.370 3.370 3.370 . 0 0 "[ ]" 7
52 1 34 LEU HA 1 35 CYS H 3.000 . 3.500 2.734 2.734 2.734 . 0 0 "[ ]" 7
53 1 35 CYS HA 1 36 SER H 3.000 . 3.500 2.340 2.340 2.340 . 0 0 "[ ]" 7
54 1 36 SER HA 1 37 LYS H 3.000 . 3.500 3.465 3.465 3.465 . 0 0 "[ ]" 7
55 1 38 PRO HA 1 39 GLY H 2.400 . 2.900 2.206 2.206 2.206 . 0 0 "[ ]" 7
56 1 39 GLY QA 1 40 VAL H 3.000 . 4.000 2.116 2.116 2.116 . 0 0 "[ ]" 7
57 1 40 VAL HA 1 41 ILE H 3.000 . 3.500 2.171 2.171 2.171 . 0 0 "[ ]" 7
58 1 41 ILE HA 1 42 PHE H 2.400 . 2.900 2.219 2.219 2.219 . 0 0 "[ ]" 7
59 1 42 PHE HA 1 43 LEU H 2.400 . 2.900 2.147 2.147 2.147 . 0 0 "[ ]" 7
60 1 43 LEU HA 1 44 THR H 2.400 . 2.900 2.219 2.219 2.219 . 0 0 "[ ]" 7
61 1 44 THR HA 1 45 LYS H 3.000 . 3.500 2.365 2.365 2.365 . 0 0 "[ ]" 7
62 1 47 GLY HA3 1 48 ARG H 4.000 . 4.500 3.346 3.346 3.346 . 0 0 "[ ]" 7
63 1 47 GLY HA2 1 48 ARG H 4.000 . 4.500 2.139 2.139 2.139 . 0 0 "[ ]" 7
64 1 48 ARG HA 1 49 GLN H 2.400 . 2.900 2.677 2.677 2.677 . 0 0 "[ ]" 7
65 1 49 GLN HA 1 50 VAL H 2.400 . 2.900 2.272 2.272 2.272 . 0 0 "[ ]" 7
66 1 50 VAL HA 1 51 CYS H 2.400 . 2.900 2.136 2.136 2.136 . 0 0 "[ ]" 7
67 1 51 CYS HA 1 52 ALA H 2.400 . 2.900 2.165 2.165 2.165 . 0 0 "[ ]" 7
68 1 52 ALA HA 1 53 ASP H 3.000 . 3.500 2.369 2.369 2.369 . 0 0 "[ ]" 7
69 1 53 ASP HA 1 54 LYS H 2.400 . 2.900 2.142 2.142 2.142 . 0 0 "[ ]" 7
70 1 54 LYS HA 1 55 SER H 3.000 . 3.500 3.474 3.474 3.474 . 0 0 "[ ]" 7
71 1 55 SER HA 1 56 LYS H 4.000 . 4.500 3.522 3.522 3.522 . 0 0 "[ ]" 7
72 1 56 LYS HA 1 57 ASP H 3.000 . 3.500 2.711 2.711 2.711 . 0 0 "[ ]" 7
73 1 57 ASP HA 1 58 TRP H 4.000 . 4.500 3.569 3.569 3.569 . 0 0 "[ ]" 7
74 1 58 TRP HA 1 59 VAL H 4.000 . 4.500 3.475 3.475 3.475 . 0 0 "[ ]" 7
75 1 59 VAL HA 1 60 LYS H 3.000 . 3.500 3.470 3.470 3.470 . 0 0 "[ ]" 7
76 1 60 LYS HA 1 61 LYS H 4.000 . 4.500 3.551 3.551 3.551 . 0 0 "[ ]" 7
77 1 62 LEU HA 1 63 MET H 3.000 . 3.500 3.542 3.542 3.542 0.042 1 0 "[ ]" 7
78 1 63 MET HA 1 64 GLN H 3.000 . 3.500 3.528 3.528 3.528 0.028 1 0 "[ ]" 7
79 1 64 GLN HA 1 65 GLN H 3.000 . 3.500 3.487 3.487 3.487 . 0 0 "[ ]" 7
80 1 65 GLN HA 1 66 LEU H 3.000 . 3.500 3.506 3.506 3.506 0.006 1 0 "[ ]" 7
81 1 70 ALA H 1 70 ALA HA 2.400 . 2.900 2.953 2.953 2.953 0.053 1 0 "[ ]" 7
stop_
save_
save_distance_constraint_statistics_8
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 8
_Distance_constraint_stats_list.Constraint_count 22
_Distance_constraint_stats_list.Viol_count 4
_Distance_constraint_stats_list.Viol_total 0.038
_Distance_constraint_stats_list.Viol_max 0.014
_Distance_constraint_stats_list.Viol_rms 0.0042
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0017
_Distance_constraint_stats_list.Viol_average_violations_only 0.0094
_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 27 SER 0.004 0.004 1 0 "[ ]"
1 29 TYR 0.000 0.000 . 0 "[ ]"
1 40 VAL 0.014 0.014 1 0 "[ ]"
1 41 ILE 0.000 0.000 . 0 "[ ]"
1 42 PHE 0.009 0.009 1 0 "[ ]"
1 43 LEU 0.004 0.004 1 0 "[ ]"
1 44 THR 0.000 0.000 . 0 "[ ]"
1 48 ARG 0.000 0.000 . 0 "[ ]"
1 50 VAL 0.009 0.009 1 0 "[ ]"
1 52 ALA 0.014 0.014 1 0 "[ ]"
1 58 TRP 0.000 0.000 . 0 "[ ]"
1 60 LYS 0.011 0.011 1 0 "[ ]"
1 61 LYS 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.000 0.000 . 0 "[ ]"
1 64 GLN 0.011 0.011 1 0 "[ ]"
1 65 GLN 0.000 0.000 . 0 "[ ]"
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 27 SER O 1 43 LEU H 2.200 . 2.400 2.404 2.404 2.404 0.004 1 0 "[ ]" 8
2 1 27 SER O 1 43 LEU N 3.300 2.500 3.500 3.205 3.205 3.205 . 0 0 "[ ]" 8
3 1 29 TYR O 1 41 ILE H 2.200 . 2.400 2.149 2.149 2.149 . 0 0 "[ ]" 8
4 1 29 TYR O 1 41 ILE N 3.300 2.500 3.500 3.029 3.029 3.029 . 0 0 "[ ]" 8
5 1 40 VAL O 1 52 ALA H 2.200 . 2.400 1.686 1.686 1.686 0.014 1 0 "[ ]" 8
6 1 40 VAL O 1 52 ALA N 3.300 2.500 3.500 2.584 2.584 2.584 . 0 0 "[ ]" 8
7 1 42 PHE O 1 50 VAL H 2.200 . 2.400 2.010 2.010 2.010 . 0 0 "[ ]" 8
8 1 42 PHE O 1 50 VAL N 3.300 2.500 3.500 2.734 2.734 2.734 . 0 0 "[ ]" 8
9 1 29 TYR H 1 41 ILE O 2.200 . 2.400 1.999 1.999 1.999 . 0 0 "[ ]" 8
10 1 29 TYR N 1 41 ILE O 3.300 2.500 3.500 2.901 2.901 2.901 . 0 0 "[ ]" 8
11 1 44 THR H 1 48 ARG O 2.200 . 2.400 2.072 2.072 2.072 . 0 0 "[ ]" 8
12 1 44 THR N 1 48 ARG O 3.300 2.500 3.500 3.016 3.016 3.016 . 0 0 "[ ]" 8
13 1 42 PHE H 1 50 VAL O 2.200 . 2.400 1.691 1.691 1.691 0.009 1 0 "[ ]" 8
14 1 42 PHE N 1 50 VAL O 3.300 2.500 3.500 2.593 2.593 2.593 . 0 0 "[ ]" 8
15 1 40 VAL H 1 52 ALA O 2.200 . 2.400 1.736 1.736 1.736 . 0 0 "[ ]" 8
16 1 40 VAL N 1 52 ALA O 3.300 2.500 3.500 2.620 2.620 2.620 . 0 0 "[ ]" 8
17 1 58 TRP O 1 62 LEU H 2.200 . 2.400 2.257 2.257 2.257 . 0 0 "[ ]" 8
18 1 58 TRP O 1 62 LEU N 3.300 2.500 3.500 3.205 3.205 3.205 . 0 0 "[ ]" 8
19 1 60 LYS O 1 64 GLN H 2.200 . 2.400 2.411 2.411 2.411 0.011 1 0 "[ ]" 8
20 1 60 LYS O 1 64 GLN N 3.300 2.500 3.500 3.293 3.293 3.293 . 0 0 "[ ]" 8
21 1 61 LYS O 1 65 GLN H 2.200 . 2.400 1.828 1.828 1.828 . 0 0 "[ ]" 8
22 1 61 LYS O 1 65 GLN N 3.300 2.500 3.500 2.660 2.660 2.660 . 0 0 "[ ]" 8
stop_
save_
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