NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
396384 |
1sdf   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sdf
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 26
_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 14 PHE 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 38 ILE 0.000 0.000 . 0 "[ ]"
1 50 CYS 0.000 0.000 . 0 "[ ]"
1 51 ILE 0.000 0.000 . 0 "[ ]"
1 52 ASP 0.000 0.000 . 0 "[ ]"
1 53 PRO 0.000 0.000 . 0 "[ ]"
1 57 TRP 0.000 0.000 . 0 "[ ]"
1 61 TYR 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 PHE QB 1 52 ASP HA 3.000 . 4.000 3.341 3.341 3.341 . 0 0 "[ ]" 1
2 1 14 PHE QD 1 50 CYS HA 4.500 . 5.500 4.906 4.906 4.906 . 0 0 "[ ]" 1
3 1 14 PHE QD 1 50 CYS HB3 3.000 . 4.000 3.578 3.578 3.578 . 0 0 "[ ]" 1
4 1 14 PHE QD 1 50 CYS HB2 3.000 . 4.000 3.330 3.330 3.330 . 0 0 "[ ]" 1
5 1 14 PHE QD 1 52 ASP HA 3.500 . 4.500 2.060 2.060 2.060 . 0 0 "[ ]" 1
6 1 14 PHE QD 1 52 ASP HB2 3.500 . 4.500 3.755 3.755 3.755 . 0 0 "[ ]" 1
7 1 14 PHE QD 1 51 ILE HA 3.500 . 4.000 3.619 3.619 3.619 . 0 0 "[ ]" 1
8 1 14 PHE QB 1 53 PRO HD3 4.500 . 5.500 4.784 4.784 4.784 . 0 0 "[ ]" 1
9 1 14 PHE QB 1 53 PRO HD2 4.500 . 5.500 4.934 4.934 4.934 . 0 0 "[ ]" 1
10 1 14 PHE QD 1 53 PRO HD3 4.500 . 5.500 3.288 3.288 3.288 . 0 0 "[ ]" 1
11 1 14 PHE QD 1 53 PRO HD2 4.500 . 5.500 4.136 4.136 4.136 . 0 0 "[ ]" 1
12 1 14 PHE QE 1 53 PRO HD3 4.500 . 5.500 3.035 3.035 3.035 . 0 0 "[ ]" 1
13 1 14 PHE QE 1 53 PRO HD2 4.500 . 5.500 4.610 4.610 4.610 . 0 0 "[ ]" 1
14 1 14 PHE HZ 1 53 PRO HD3 5.500 2.300 6.500 4.975 4.975 4.975 . 0 0 "[ ]" 1
15 1 14 PHE HZ 1 53 PRO HD2 5.500 2.300 6.500 6.430 6.430 6.430 . 0 0 "[ ]" 1
16 1 14 PHE QE 1 50 CYS HB3 3.000 . 4.000 3.062 3.062 3.062 . 0 0 "[ ]" 1
17 1 14 PHE QE 1 50 CYS HB2 3.500 . 4.500 3.673 3.673 3.673 . 0 0 "[ ]" 1
18 1 14 PHE QE 1 52 ASP HA 3.500 . 4.500 3.409 3.409 3.409 . 0 0 "[ ]" 1
19 1 14 PHE QE 1 52 ASP HB2 5.500 . 6.500 5.815 5.815 5.815 . 0 0 "[ ]" 1
20 1 26 LEU MD2 1 61 TYR QD 4.500 . 5.500 4.088 4.088 4.088 . 0 0 "[ ]" 1
21 1 26 LEU MD1 1 61 TYR QD 3.500 . 4.500 2.845 2.845 2.845 . 0 0 "[ ]" 1
22 1 38 ILE MD 1 61 TYR QD 4.500 . 5.500 3.985 3.985 3.985 . 0 0 "[ ]" 1
23 1 26 LEU MD2 1 61 TYR QE 4.500 . 5.500 3.313 3.313 3.313 . 0 0 "[ ]" 1
24 1 26 LEU MD1 1 61 TYR QE 3.500 . 4.500 2.281 2.281 2.281 . 0 0 "[ ]" 1
25 1 38 ILE MD 1 61 TYR QE 4.500 . 6.000 3.020 3.020 3.020 . 0 0 "[ ]" 1
26 1 57 TRP HZ3 1 61 TYR QD 3.500 . 4.500 4.071 4.071 4.071 . 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 188
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 1.151
_Distance_constraint_stats_list.Viol_max 0.165
_Distance_constraint_stats_list.Viol_rms 0.0250
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0061
_Distance_constraint_stats_list.Viol_average_violations_only 0.0822
_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 VAL 0.000 0.000 . 0 "[ ]"
1 4 SER 0.000 0.000 . 0 "[ ]"
1 5 LEU 0.000 0.000 . 0 "[ ]"
1 6 SER 0.000 0.000 . 0 "[ ]"
1 7 TYR 0.000 0.000 . 0 "[ ]"
1 8 ARG 0.000 0.000 . 0 "[ ]"
1 9 CYS 0.000 0.000 . 0 "[ ]"
1 10 PRO 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.000 0.000 . 0 "[ ]"
1 12 ARG 0.000 0.000 . 0 "[ ]"
1 13 PHE 0.000 0.000 . 0 "[ ]"
1 14 PHE 0.000 0.000 . 0 "[ ]"
1 15 GLU 0.000 0.000 . 0 "[ ]"
1 16 SER 0.000 0.000 . 0 "[ ]"
1 18 VAL 0.000 0.000 . 0 "[ ]"
1 19 ALA 0.000 0.000 . 0 "[ ]"
1 20 ARG 0.081 0.081 1 0 "[ ]"
1 21 ALA 0.000 0.000 . 0 "[ ]"
1 22 ASN 0.102 0.102 1 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 24 LYS 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.083 0.083 1 0 "[ ]"
1 27 LYS 0.000 0.000 . 0 "[ ]"
1 28 ILE 0.000 0.000 . 0 "[ ]"
1 29 LEU 0.000 0.000 . 0 "[ ]"
1 30 ASN 0.000 0.000 . 0 "[ ]"
1 31 THR 0.028 0.028 1 0 "[ ]"
1 33 ASN 0.098 0.098 1 0 "[ ]"
1 34 CYS 0.000 0.000 . 0 "[ ]"
1 35 ALA 0.026 0.026 1 0 "[ ]"
1 36 LEU 0.000 0.000 . 0 "[ ]"
1 38 ILE 0.000 0.000 . 0 "[ ]"
1 39 VAL 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.000 0.000 . 0 "[ ]"
1 41 ARG 0.000 0.000 . 0 "[ ]"
1 42 LEU 0.119 0.119 1 0 "[ ]"
1 43 LYS 0.000 0.000 . 0 "[ ]"
1 44 ASN 0.048 0.048 1 0 "[ ]"
1 45 ASN 0.000 0.000 . 0 "[ ]"
1 46 ASN 0.000 0.000 . 0 "[ ]"
1 47 ARG 0.000 0.000 . 0 "[ ]"
1 48 GLN 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.000 0.000 . 0 "[ ]"
1 50 CYS 0.000 0.000 . 0 "[ ]"
1 51 ILE 0.000 0.000 . 0 "[ ]"
1 52 ASP 0.000 0.000 . 0 "[ ]"
1 53 PRO 0.000 0.000 . 0 "[ ]"
1 54 LYS 0.022 0.022 1 0 "[ ]"
1 55 LEU 0.032 0.032 1 0 "[ ]"
1 56 LYS 0.138 0.138 1 0 "[ ]"
1 57 TRP 0.065 0.065 1 0 "[ ]"
1 58 ILE 0.165 0.165 1 0 "[ ]"
1 59 GLN 0.143 0.143 1 0 "[ ]"
1 60 GLU 0.000 0.000 . 0 "[ ]"
1 61 TYR 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.000 0.000 . 0 "[ ]"
1 63 GLU 0.000 0.000 . 0 "[ ]"
1 64 LYS 0.000 0.000 . 0 "[ ]"
1 65 ALA 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 4 SER H 1 4 SER HA 2.400 . 2.900 2.836 2.836 2.836 . 0 0 "[ ]" 2
2 1 6 SER H 1 6 SER HA 3.000 . 3.500 2.829 2.829 2.829 . 0 0 "[ ]" 2
3 1 9 CYS H 1 9 CYS HA 3.000 . 3.300 2.789 2.789 2.789 . 0 0 "[ ]" 2
4 1 11 CYS H 1 11 CYS HA 3.000 . 3.300 2.903 2.903 2.903 . 0 0 "[ ]" 2
5 1 13 PHE H 1 13 PHE HA 3.000 . 3.300 2.963 2.963 2.963 . 0 0 "[ ]" 2
6 1 14 PHE H 1 14 PHE HA 3.000 . 3.300 2.954 2.954 2.954 . 0 0 "[ ]" 2
7 1 15 GLU H 1 15 GLU HA 3.000 . 3.300 2.942 2.942 2.942 . 0 0 "[ ]" 2
8 1 19 ALA H 1 19 ALA HA 3.000 . 3.300 2.922 2.922 2.922 . 0 0 "[ ]" 2
9 1 21 ALA H 1 21 ALA HA 3.000 . 3.300 2.810 2.810 2.810 . 0 0 "[ ]" 2
10 1 22 ASN H 1 22 ASN HA 3.000 . 3.300 2.881 2.881 2.881 . 0 0 "[ ]" 2
11 1 23 VAL H 1 23 VAL HA 3.000 . 3.300 2.899 2.899 2.899 . 0 0 "[ ]" 2
12 1 33 ASN H 1 33 ASN HA 2.400 . 2.700 2.798 2.798 2.798 0.098 1 0 "[ ]" 2
13 1 35 ALA H 1 35 ALA HA 2.400 . 2.900 2.926 2.926 2.926 0.026 1 0 "[ ]" 2
14 1 36 LEU H 1 36 LEU HA 3.000 . 3.500 2.899 2.899 2.899 . 0 0 "[ ]" 2
15 1 44 ASN H 1 44 ASN HA 2.400 . 2.700 2.748 2.748 2.748 0.048 1 0 "[ ]" 2
16 1 46 ASN H 1 46 ASN HA 3.000 . 3.300 2.298 2.298 2.298 . 0 0 "[ ]" 2
17 1 54 LYS H 1 54 LYS HA 2.400 . 2.900 2.922 2.922 2.922 0.022 1 0 "[ ]" 2
18 1 55 LEU H 1 55 LEU HA 3.000 . 3.300 2.842 2.842 2.842 . 0 0 "[ ]" 2
19 1 56 LYS H 1 56 LYS HA 2.400 . 2.700 2.838 2.838 2.838 0.138 1 0 "[ ]" 2
20 1 58 ILE H 1 58 ILE HA 2.400 . 2.700 2.865 2.865 2.865 0.165 1 0 "[ ]" 2
21 1 59 GLN H 1 59 GLN HA 2.400 . 2.700 2.843 2.843 2.843 0.143 1 0 "[ ]" 2
22 1 60 GLU H 1 60 GLU HA 3.000 . 3.300 2.903 2.903 2.903 . 0 0 "[ ]" 2
23 1 61 TYR H 1 61 TYR HA 3.000 . 3.300 2.853 2.853 2.853 . 0 0 "[ ]" 2
24 1 62 LEU H 1 62 LEU HA 3.000 . 3.300 2.819 2.819 2.819 . 0 0 "[ ]" 2
25 1 63 GLU H 1 63 GLU HA 3.000 . 3.300 2.842 2.842 2.842 . 0 0 "[ ]" 2
26 1 64 LYS H 1 64 LYS HA 3.000 . 3.300 2.911 2.911 2.911 . 0 0 "[ ]" 2
27 1 65 ALA H 1 65 ALA HA 3.000 . 3.300 2.852 2.852 2.852 . 0 0 "[ ]" 2
28 1 66 LEU H 1 66 LEU HA 3.000 . 3.300 2.878 2.878 2.878 . 0 0 "[ ]" 2
29 1 3 VAL H 1 3 VAL HB 3.500 . 4.000 3.570 3.570 3.570 . 0 0 "[ ]" 2
30 1 4 SER H 1 4 SER QB 3.500 . 5.000 2.939 2.939 2.939 . 0 0 "[ ]" 2
31 1 5 LEU H 1 5 LEU QB 3.000 . 4.500 2.745 2.745 2.745 . 0 0 "[ ]" 2
32 1 6 SER H 1 6 SER QB 3.500 . 5.000 2.931 2.931 2.931 . 0 0 "[ ]" 2
33 1 7 TYR H 1 7 TYR HB3 3.000 . 4.000 2.730 2.730 2.730 . 0 0 "[ ]" 2
34 1 7 TYR H 1 7 TYR HB2 3.500 . 4.500 3.617 3.617 3.617 . 0 0 "[ ]" 2
35 1 8 ARG H 1 8 ARG HB3 3.000 . 4.000 3.600 3.600 3.600 . 0 0 "[ ]" 2
36 1 8 ARG H 1 8 ARG HB2 3.000 . 4.000 2.592 2.592 2.592 . 0 0 "[ ]" 2
37 1 9 CYS H 1 9 CYS HB3 3.500 . 4.000 3.537 3.537 3.537 . 0 0 "[ ]" 2
38 1 9 CYS H 1 9 CYS HB2 2.400 . 2.900 2.257 2.257 2.257 . 0 0 "[ ]" 2
39 1 11 CYS H 1 11 CYS HB3 3.500 . 4.000 3.563 3.563 3.563 . 0 0 "[ ]" 2
40 1 11 CYS H 1 11 CYS HB2 2.400 . 2.900 2.287 2.287 2.287 . 0 0 "[ ]" 2
41 1 12 ARG H 1 12 ARG QB 3.000 . 4.000 2.716 2.716 2.716 . 0 0 "[ ]" 2
42 1 13 PHE H 1 13 PHE HB3 3.500 . 4.000 3.790 3.790 3.790 . 0 0 "[ ]" 2
43 1 13 PHE H 1 13 PHE HB2 2.400 . 2.900 2.700 2.700 2.700 . 0 0 "[ ]" 2
44 1 14 PHE H 1 14 PHE QB 3.000 . 4.000 2.367 2.367 2.367 . 0 0 "[ ]" 2
45 1 15 GLU H 1 15 GLU QB 2.400 . 3.400 2.515 2.515 2.515 . 0 0 "[ ]" 2
46 1 16 SER H 1 16 SER QB 3.500 . 4.500 2.662 2.662 2.662 . 0 0 "[ ]" 2
47 1 18 VAL H 1 18 VAL HB 3.500 2.300 4.000 2.511 2.511 2.511 . 0 0 "[ ]" 2
48 1 19 ALA H 1 19 ALA MB 2.400 . 3.900 2.691 2.691 2.691 . 0 0 "[ ]" 2
49 1 20 ARG H 1 20 ARG HB3 2.400 . 3.400 2.976 2.976 2.976 . 0 0 "[ ]" 2
50 1 20 ARG H 1 20 ARG HB2 2.400 . 3.400 2.222 2.222 2.222 . 0 0 "[ ]" 2
51 1 21 ALA H 1 21 ALA MB 3.000 . 4.000 2.237 2.237 2.237 . 0 0 "[ ]" 2
52 1 22 ASN H 1 22 ASN HB3 3.000 . 3.500 2.711 2.711 2.711 . 0 0 "[ ]" 2
53 1 22 ASN H 1 22 ASN HB2 3.000 . 3.500 3.602 3.602 3.602 0.102 1 0 "[ ]" 2
54 1 23 VAL H 1 23 VAL HB 2.400 . 2.900 2.564 2.564 2.564 . 0 0 "[ ]" 2
55 1 24 LYS H 1 24 LYS QB 2.400 . 3.400 2.311 2.311 2.311 . 0 0 "[ ]" 2
56 1 26 LEU H 1 26 LEU HB3 3.500 . 4.000 3.657 3.657 3.657 . 0 0 "[ ]" 2
57 1 26 LEU H 1 26 LEU HB2 3.000 . 3.500 2.496 2.496 2.496 . 0 0 "[ ]" 2
58 1 27 LYS H 1 27 LYS QB 3.000 . 4.500 2.687 2.687 2.687 . 0 0 "[ ]" 2
59 1 28 ILE H 1 28 ILE HB 2.400 . 2.900 2.771 2.771 2.771 . 0 0 "[ ]" 2
60 1 29 LEU H 1 29 LEU QB 2.400 . 3.900 2.571 2.571 2.571 . 0 0 "[ ]" 2
61 1 30 ASN H 1 30 ASN HB3 2.400 . 2.900 2.653 2.653 2.653 . 0 0 "[ ]" 2
62 1 30 ASN H 1 30 ASN HB2 2.400 . 2.900 2.538 2.538 2.538 . 0 0 "[ ]" 2
63 1 31 THR H 1 31 THR HB 2.400 . 2.900 2.928 2.928 2.928 0.028 1 0 "[ ]" 2
64 1 33 ASN H 1 33 ASN QB 3.000 . 4.500 2.305 2.305 2.305 . 0 0 "[ ]" 2
65 1 34 CYS H 1 34 CYS HB3 3.500 . 4.000 3.593 3.593 3.593 . 0 0 "[ ]" 2
66 1 34 CYS H 1 34 CYS HB2 2.400 . 2.900 2.460 2.460 2.460 . 0 0 "[ ]" 2
67 1 35 ALA H 1 35 ALA MB 3.000 . 4.000 2.324 2.324 2.324 . 0 0 "[ ]" 2
68 1 36 LEU H 1 36 LEU QB 2.400 . 3.900 2.186 2.186 2.186 . 0 0 "[ ]" 2
69 1 38 ILE H 1 38 ILE HB 3.000 . 3.500 2.645 2.645 2.645 . 0 0 "[ ]" 2
70 1 39 VAL H 1 39 VAL HB 3.500 . 4.000 3.693 3.693 3.693 . 0 0 "[ ]" 2
71 1 40 ALA H 1 40 ALA MB 3.000 . 4.000 2.760 2.760 2.760 . 0 0 "[ ]" 2
72 1 41 ARG H 1 41 ARG QB 3.000 . 4.500 2.688 2.688 2.688 . 0 0 "[ ]" 2
73 1 42 LEU H 1 42 LEU HB3 3.000 . 3.500 3.619 3.619 3.619 0.119 1 0 "[ ]" 2
74 1 42 LEU H 1 42 LEU HB2 3.500 2.300 4.000 2.652 2.652 2.652 . 0 0 "[ ]" 2
75 1 43 LYS H 1 43 LYS QB 3.000 . 4.000 2.170 2.170 2.170 . 0 0 "[ ]" 2
76 1 44 ASN H 1 44 ASN QB 3.000 . 4.500 2.157 2.157 2.157 . 0 0 "[ ]" 2
77 1 45 ASN H 1 45 ASN HB3 3.000 . 4.500 3.728 3.728 3.728 . 0 0 "[ ]" 2
78 1 45 ASN H 1 45 ASN HB2 3.500 . 5.000 2.709 2.709 2.709 . 0 0 "[ ]" 2
79 1 46 ASN H 1 46 ASN HB3 3.500 . 5.000 4.121 4.121 4.121 . 0 0 "[ ]" 2
80 1 46 ASN H 1 46 ASN HB2 3.000 . 4.500 3.311 3.311 3.311 . 0 0 "[ ]" 2
81 1 47 ARG H 1 47 ARG QB 2.400 . 3.900 2.780 2.780 2.780 . 0 0 "[ ]" 2
82 1 48 GLN H 1 48 GLN QB 3.000 . 4.500 2.352 2.352 2.352 . 0 0 "[ ]" 2
83 1 49 VAL H 1 49 VAL HB 3.500 . 4.000 3.877 3.877 3.877 . 0 0 "[ ]" 2
84 1 50 CYS H 1 50 CYS HB3 3.500 . 4.000 3.663 3.663 3.663 . 0 0 "[ ]" 2
85 1 50 CYS H 1 50 CYS HB2 3.000 . 3.500 2.542 2.542 2.542 . 0 0 "[ ]" 2
86 1 51 ILE H 1 51 ILE HB 2.400 . 2.900 2.666 2.666 2.666 . 0 0 "[ ]" 2
87 1 52 ASP H 1 52 ASP HB3 3.500 . 4.000 3.058 3.058 3.058 . 0 0 "[ ]" 2
88 1 52 ASP H 1 52 ASP HB2 3.500 . 4.000 2.171 2.171 2.171 . 0 0 "[ ]" 2
89 1 55 LEU H 1 55 LEU HB3 3.500 . 4.000 3.438 3.438 3.438 . 0 0 "[ ]" 2
90 1 55 LEU H 1 55 LEU HB2 3.500 . 4.000 2.131 2.131 2.131 . 0 0 "[ ]" 2
91 1 56 LYS H 1 56 LYS QB 3.000 . 4.500 2.207 2.207 2.207 . 0 0 "[ ]" 2
92 1 57 TRP H 1 57 TRP HB3 2.400 . 2.900 2.779 2.779 2.779 . 0 0 "[ ]" 2
93 1 57 TRP H 1 57 TRP HB2 3.500 . 4.000 3.680 3.680 3.680 . 0 0 "[ ]" 2
94 1 58 ILE H 1 58 ILE HB 2.400 . 2.900 2.373 2.373 2.373 . 0 0 "[ ]" 2
95 1 59 GLN H 1 59 GLN QB 3.000 . 4.500 2.670 2.670 2.670 . 0 0 "[ ]" 2
96 1 60 GLU H 1 60 GLU QB 3.000 . 4.500 2.183 2.183 2.183 . 0 0 "[ ]" 2
97 1 61 TYR H 1 61 TYR QB 3.000 . 4.500 2.142 2.142 2.142 . 0 0 "[ ]" 2
98 1 62 LEU H 1 62 LEU HB3 3.000 . 3.500 3.032 3.032 3.032 . 0 0 "[ ]" 2
99 1 62 LEU H 1 62 LEU HB2 2.400 . 2.900 2.127 2.127 2.127 . 0 0 "[ ]" 2
100 1 63 GLU H 1 63 GLU QB 3.000 . 4.500 2.271 2.271 2.271 . 0 0 "[ ]" 2
101 1 64 LYS H 1 64 LYS QB 3.000 . 4.500 2.675 2.675 2.675 . 0 0 "[ ]" 2
102 1 65 ALA H 1 65 ALA MB 3.000 . 4.500 2.239 2.239 2.239 . 0 0 "[ ]" 2
103 1 5 LEU H 1 5 LEU HG 3.500 . 4.500 3.510 3.510 3.510 . 0 0 "[ ]" 2
104 1 8 ARG H 1 8 ARG QG 3.000 . 4.500 1.983 1.983 1.983 . 0 0 "[ ]" 2
105 1 12 ARG H 1 12 ARG HG3 3.500 . 4.000 2.748 2.748 2.748 . 0 0 "[ ]" 2
106 1 12 ARG H 1 12 ARG HG2 3.500 . 4.000 3.938 3.938 3.938 . 0 0 "[ ]" 2
107 1 15 GLU H 1 15 GLU QG 3.500 . 5.000 2.378 2.378 2.378 . 0 0 "[ ]" 2
108 1 18 VAL H 1 18 VAL MG1 3.500 . 4.500 3.745 3.745 3.745 . 0 0 "[ ]" 2
109 1 18 VAL H 1 18 VAL MG2 2.400 . 3.400 1.965 1.965 1.965 . 0 0 "[ ]" 2
110 1 20 ARG H 1 20 ARG HG3 4.500 . 5.000 4.091 4.091 4.091 . 0 0 "[ ]" 2
111 1 20 ARG H 1 20 ARG HG2 4.500 . 5.000 4.515 4.515 4.515 . 0 0 "[ ]" 2
112 1 24 LYS H 1 24 LYS QG 3.000 . 4.500 3.958 3.958 3.958 . 0 0 "[ ]" 2
113 1 28 ILE H 1 28 ILE MG 3.500 . 4.500 3.903 3.903 3.903 . 0 0 "[ ]" 2
114 1 38 ILE H 1 38 ILE MG 3.500 . 4.500 3.785 3.785 3.785 . 0 0 "[ ]" 2
115 1 41 ARG H 1 41 ARG QG 3.500 . 5.000 4.132 4.132 4.132 . 0 0 "[ ]" 2
116 1 42 LEU H 1 42 LEU HG 3.500 . 4.000 1.981 1.981 1.981 . 0 0 "[ ]" 2
117 1 43 LYS H 1 43 LYS HG3 4.500 . 5.000 4.193 4.193 4.193 . 0 0 "[ ]" 2
118 1 43 LYS H 1 43 LYS HG2 4.500 . 5.000 3.589 3.589 3.589 . 0 0 "[ ]" 2
119 1 47 ARG H 1 47 ARG QG 3.000 . 4.500 3.561 3.561 3.561 . 0 0 "[ ]" 2
120 1 48 GLN H 1 48 GLN HG3 4.500 . 5.000 4.596 4.596 4.596 . 0 0 "[ ]" 2
121 1 48 GLN H 1 48 GLN HG2 4.500 . 5.000 4.424 4.424 4.424 . 0 0 "[ ]" 2
122 1 49 VAL H 1 49 VAL MG1 3.000 . 4.000 3.207 3.207 3.207 . 0 0 "[ ]" 2
123 1 49 VAL H 1 49 VAL MG2 3.000 . 4.000 2.211 2.211 2.211 . 0 0 "[ ]" 2
124 1 51 ILE H 1 51 ILE MG 3.500 . 5.000 3.812 3.812 3.812 . 0 0 "[ ]" 2
125 1 9 CYS HA 1 9 CYS HB3 3.000 . 3.500 2.641 2.641 2.641 . 0 0 "[ ]" 2
126 1 10 PRO HA 1 10 PRO HB3 2.400 . 2.900 2.290 2.290 2.290 . 0 0 "[ ]" 2
127 1 13 PHE HA 1 13 PHE HB3 3.000 . 3.500 2.413 2.413 2.413 . 0 0 "[ ]" 2
128 1 16 SER HA 1 16 SER HB3 3.000 . 3.500 2.370 2.370 2.370 . 0 0 "[ ]" 2
129 1 16 SER HA 1 16 SER HB2 3.000 . 3.500 2.551 2.551 2.551 . 0 0 "[ ]" 2
130 1 20 ARG HA 1 20 ARG HB3 2.400 . 2.900 2.981 2.981 2.981 0.081 1 0 "[ ]" 2
131 1 22 ASN HA 1 22 ASN HB3 3.000 . 3.500 2.425 2.425 2.425 . 0 0 "[ ]" 2
132 1 22 ASN HA 1 22 ASN HB2 3.000 . 3.500 2.473 2.473 2.473 . 0 0 "[ ]" 2
133 1 23 VAL HA 1 23 VAL HB 3.000 . 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 2
134 1 26 LEU HA 1 26 LEU HB2 2.400 . 2.900 2.983 2.983 2.983 0.083 1 0 "[ ]" 2
135 1 30 ASN HA 1 30 ASN HB2 3.000 . 3.500 2.546 2.546 2.546 . 0 0 "[ ]" 2
136 1 34 CYS HA 1 34 CYS HB3 2.400 . 2.900 2.669 2.669 2.669 . 0 0 "[ ]" 2
137 1 36 LEU HA 1 36 LEU HB3 3.000 . 4.500 2.661 2.661 2.661 . 0 0 "[ ]" 2
138 1 39 VAL HA 1 39 VAL HB 3.000 . 3.500 2.483 2.483 2.483 . 0 0 "[ ]" 2
139 1 45 ASN HA 1 45 ASN HB3 3.000 . 3.500 2.374 2.374 2.374 . 0 0 "[ ]" 2
140 1 45 ASN HA 1 45 ASN HB2 3.000 . 3.500 3.018 3.018 3.018 . 0 0 "[ ]" 2
141 1 49 VAL HA 1 49 VAL HB 2.400 . 2.900 2.532 2.532 2.532 . 0 0 "[ ]" 2
142 1 52 ASP HA 1 52 ASP HB2 2.400 . 2.900 2.768 2.768 2.768 . 0 0 "[ ]" 2
143 1 53 PRO HA 1 53 PRO HB3 2.400 . 2.900 2.283 2.283 2.283 . 0 0 "[ ]" 2
144 1 55 LEU HA 1 55 LEU HB2 2.400 . 2.900 2.932 2.932 2.932 0.032 1 0 "[ ]" 2
145 1 57 TRP HA 1 57 TRP HB3 2.400 . 2.900 2.455 2.455 2.455 . 0 0 "[ ]" 2
146 1 57 TRP HA 1 57 TRP HB2 2.400 . 2.900 2.434 2.434 2.434 . 0 0 "[ ]" 2
147 1 15 GLU HA 1 15 GLU QG 3.500 . 5.000 2.724 2.724 2.724 . 0 0 "[ ]" 2
148 1 18 VAL HA 1 18 VAL MG1 3.000 . 4.000 2.396 2.396 2.396 . 0 0 "[ ]" 2
149 1 18 VAL HA 1 18 VAL MG2 3.000 . 4.000 2.385 2.385 2.385 . 0 0 "[ ]" 2
150 1 20 ARG HA 1 20 ARG QG 3.500 . 5.000 2.231 2.231 2.231 . 0 0 "[ ]" 2
151 1 23 VAL HA 1 23 VAL MG1 3.500 . 4.500 2.375 2.375 2.375 . 0 0 "[ ]" 2
152 1 23 VAL HA 1 23 VAL MG2 2.400 . 3.900 2.425 2.425 2.425 . 0 0 "[ ]" 2
153 1 27 LYS HA 1 27 LYS QG 3.500 . 5.000 2.207 2.207 2.207 . 0 0 "[ ]" 2
154 1 28 ILE HA 1 28 ILE MG 2.400 . 3.400 2.244 2.244 2.244 . 0 0 "[ ]" 2
155 1 31 THR HA 1 31 THR MG 2.400 . 3.400 2.023 2.023 2.023 . 0 0 "[ ]" 2
156 1 38 ILE HA 1 38 ILE MG 2.400 . 3.400 2.327 2.327 2.327 . 0 0 "[ ]" 2
157 1 48 GLN HA 1 48 GLN QG 3.500 . 5.000 2.395 2.395 2.395 . 0 0 "[ ]" 2
158 1 49 VAL HA 1 49 VAL MG2 3.500 . 4.500 3.186 3.186 3.186 . 0 0 "[ ]" 2
159 1 49 VAL HA 1 49 VAL MG1 3.000 . 4.000 2.297 2.297 2.297 . 0 0 "[ ]" 2
160 1 51 ILE HA 1 51 ILE MG 2.400 . 3.400 2.180 2.180 2.180 . 0 0 "[ ]" 2
161 1 58 ILE HA 1 58 ILE MG 2.400 . 3.400 2.541 2.541 2.541 . 0 0 "[ ]" 2
162 1 59 GLN HA 1 59 GLN HG3 3.500 . 4.000 3.564 3.564 3.564 . 0 0 "[ ]" 2
163 1 59 GLN HA 1 59 GLN HG2 3.500 . 4.000 3.907 3.907 3.907 . 0 0 "[ ]" 2
164 1 26 LEU HA 1 26 LEU MD1 3.500 . 4.500 3.740 3.740 3.740 . 0 0 "[ ]" 2
165 1 26 LEU HA 1 26 LEU MD2 3.000 . 4.000 1.923 1.923 1.923 . 0 0 "[ ]" 2
166 1 36 LEU HA 1 36 LEU MD2 3.000 . 4.000 2.291 2.291 2.291 . 0 0 "[ ]" 2
167 1 36 LEU HA 1 36 LEU MD1 3.500 . 4.500 3.699 3.699 3.699 . 0 0 "[ ]" 2
168 1 42 LEU HA 1 42 LEU MD1 3.500 . 4.500 3.848 3.848 3.848 . 0 0 "[ ]" 2
169 1 42 LEU HA 1 42 LEU MD2 3.000 . 4.000 2.123 2.123 2.123 . 0 0 "[ ]" 2
170 1 55 LEU HA 1 55 LEU MD1 3.500 . 4.500 3.703 3.703 3.703 . 0 0 "[ ]" 2
171 1 55 LEU HA 1 55 LEU MD2 3.000 . 4.000 2.067 2.067 2.067 . 0 0 "[ ]" 2
172 1 57 TRP HA 1 57 TRP HD1 4.500 . 5.000 4.315 4.315 4.315 . 0 0 "[ ]" 2
173 1 57 TRP HA 1 57 TRP HE3 4.500 . 5.000 4.361 4.361 4.361 . 0 0 "[ ]" 2
174 1 57 TRP HB3 1 57 TRP HD1 2.400 . 2.900 2.734 2.734 2.734 . 0 0 "[ ]" 2
175 1 57 TRP HB3 1 57 TRP HE3 3.500 . 4.000 4.065 4.065 4.065 0.065 1 0 "[ ]" 2
176 1 57 TRP HB2 1 57 TRP HE3 3.500 . 4.000 2.523 2.523 2.523 . 0 0 "[ ]" 2
177 1 22 ASN HB3 1 22 ASN HD21 3.500 . 4.000 3.360 3.360 3.360 . 0 0 "[ ]" 2
178 1 22 ASN HB2 1 22 ASN HD21 3.500 . 4.000 2.240 2.240 2.240 . 0 0 "[ ]" 2
179 1 30 ASN HB3 1 30 ASN HD21 3.000 . 3.500 3.019 3.019 3.019 . 0 0 "[ ]" 2
180 1 30 ASN HB2 1 30 ASN HD21 3.500 . 4.000 2.355 2.355 2.355 . 0 0 "[ ]" 2
181 1 33 ASN QB 1 33 ASN HD22 3.500 . 5.000 3.302 3.302 3.302 . 0 0 "[ ]" 2
182 1 33 ASN QB 1 33 ASN HD21 3.000 . 4.500 2.224 2.224 2.224 . 0 0 "[ ]" 2
183 1 44 ASN HB3 1 44 ASN HD21 3.500 . 4.000 2.933 2.933 2.933 . 0 0 "[ ]" 2
184 1 44 ASN HB2 1 44 ASN HD21 3.500 . 4.000 2.412 2.412 2.412 . 0 0 "[ ]" 2
185 1 45 ASN HB3 1 45 ASN HD21 3.500 . 4.000 2.842 2.842 2.842 . 0 0 "[ ]" 2
186 1 45 ASN HB2 1 45 ASN HD21 3.500 . 4.000 2.462 2.462 2.462 . 0 0 "[ ]" 2
187 1 46 ASN HB3 1 46 ASN HD21 3.500 . 4.000 2.378 2.378 2.378 . 0 0 "[ ]" 2
188 1 46 ASN HB2 1 46 ASN HD21 3.500 . 4.000 2.978 2.978 2.978 . 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 11
_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 .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 TYR 0.000 0.000 . 0 "[ ]"
1 13 PHE 0.000 0.000 . 0 "[ ]"
1 14 PHE 0.000 0.000 . 0 "[ ]"
1 61 TYR 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 7 TYR HA 1 7 TYR QD 3.500 . 4.000 3.682 3.682 3.682 . 0 0 "[ ]" 3
2 1 7 TYR H 1 7 TYR QD 3.500 . 4.500 2.378 2.378 2.378 . 0 0 "[ ]" 3
3 1 7 TYR HB3 1 7 TYR QD 3.000 . 3.500 2.342 2.342 2.342 . 0 0 "[ ]" 3
4 1 7 TYR HB2 1 7 TYR QD 3.000 . 3.500 2.471 2.471 2.471 . 0 0 "[ ]" 3
5 1 13 PHE HA 1 13 PHE QD 3.500 . 4.000 2.799 2.799 2.799 . 0 0 "[ ]" 3
6 1 13 PHE H 1 13 PHE QD 3.500 . 4.500 2.703 2.703 2.703 . 0 0 "[ ]" 3
7 1 13 PHE HB3 1 13 PHE QD 2.400 . 2.900 2.452 2.452 2.452 . 0 0 "[ ]" 3
8 1 13 PHE HB2 1 13 PHE QD 2.400 . 2.900 2.380 2.380 2.380 . 0 0 "[ ]" 3
9 1 14 PHE HA 1 14 PHE QD 3.500 . 4.000 2.956 2.956 2.956 . 0 0 "[ ]" 3
10 1 14 PHE H 1 14 PHE QD 2.400 . 2.900 2.588 2.588 2.588 . 0 0 "[ ]" 3
11 1 61 TYR HA 1 61 TYR QD 3.000 . 3.500 2.478 2.478 2.478 . 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 157
_Distance_constraint_stats_list.Viol_count 13
_Distance_constraint_stats_list.Viol_total 0.531
_Distance_constraint_stats_list.Viol_max 0.117
_Distance_constraint_stats_list.Viol_rms 0.0150
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0034
_Distance_constraint_stats_list.Viol_average_violations_only 0.0408
_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 9 CYS 0.035 0.035 1 0 "[ ]"
1 10 PRO 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.075 0.075 1 0 "[ ]"
1 14 PHE 0.000 0.000 . 0 "[ ]"
1 15 GLU 0.011 0.011 1 0 "[ ]"
1 16 SER 0.000 0.000 . 0 "[ ]"
1 18 VAL 0.000 0.000 . 0 "[ ]"
1 19 ALA 0.027 0.027 1 0 "[ ]"
1 20 ARG 0.083 0.049 1 0 "[ ]"
1 22 ASN 0.048 0.044 1 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 24 LYS 0.000 0.000 . 0 "[ ]"
1 25 HIS 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 27 LYS 0.117 0.117 1 0 "[ ]"
1 28 ILE 0.000 0.000 . 0 "[ ]"
1 30 ASN 0.007 0.007 1 0 "[ ]"
1 31 THR 0.000 0.000 . 0 "[ ]"
1 34 CYS 0.033 0.033 1 0 "[ ]"
1 36 LEU 0.007 0.007 1 0 "[ ]"
1 37 GLN 0.143 0.075 1 0 "[ ]"
1 38 ILE 0.000 0.000 . 0 "[ ]"
1 39 VAL 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.000 0.000 . 0 "[ ]"
1 41 ARG 0.117 0.117 1 0 "[ ]"
1 42 LEU 0.004 0.004 1 0 "[ ]"
1 43 LYS 0.044 0.044 1 0 "[ ]"
1 47 ARG 0.000 0.000 . 0 "[ ]"
1 48 GLN 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.000 0.000 . 0 "[ ]"
1 50 CYS 0.011 0.011 1 0 "[ ]"
1 51 ILE 0.096 0.096 1 0 "[ ]"
1 52 ASP 0.000 0.000 . 0 "[ ]"
1 53 PRO 0.000 0.000 . 0 "[ ]"
1 55 LEU 0.000 0.000 . 0 "[ ]"
1 57 TRP 0.110 0.049 1 0 "[ ]"
1 58 ILE 0.096 0.096 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 9 CYS HB3 1 37 GLN QB 4.000 . 5.500 4.948 4.948 4.948 . 0 0 "[ ]" 4
2 1 10 PRO HD3 1 31 THR MG 3.000 . 4.500 3.064 3.064 3.064 . 0 0 "[ ]" 4
3 1 11 CYS HB3 1 50 CYS HB2 3.500 . 4.000 3.300 3.300 3.300 . 0 0 "[ ]" 4
4 1 11 CYS HB2 1 50 CYS HB2 5.000 . 5.500 4.786 4.786 4.786 . 0 0 "[ ]" 4
5 1 14 PHE HA 1 50 CYS HB3 3.500 . 4.000 3.779 3.779 3.779 . 0 0 "[ ]" 4
6 1 14 PHE HA 1 50 CYS HB2 3.500 . 4.000 2.387 2.387 2.387 . 0 0 "[ ]" 4
7 1 14 PHE QB 1 52 ASP HB2 3.500 . 4.000 3.357 3.357 3.357 . 0 0 "[ ]" 4
8 1 14 PHE QB 1 50 CYS H 4.500 2.800 6.000 5.390 5.390 5.390 . 0 0 "[ ]" 4
9 1 14 PHE QB 1 52 ASP H 3.500 . 5.000 3.722 3.722 3.722 . 0 0 "[ ]" 4
10 1 14 PHE HZ 1 50 CYS HB3 3.500 . 4.000 3.228 3.228 3.228 . 0 0 "[ ]" 4
11 1 14 PHE QB 1 53 PRO QD 4.500 . 6.500 4.325 4.325 4.325 . 0 0 "[ ]" 4
12 1 15 GLU H 1 52 ASP H 4.500 . 5.000 4.493 4.493 4.493 . 0 0 "[ ]" 4
13 1 15 GLU H 1 52 ASP QB 4.500 . 6.000 5.047 5.047 5.047 . 0 0 "[ ]" 4
14 1 15 GLU H 1 50 CYS HB2 3.500 . 4.000 3.843 3.843 3.843 . 0 0 "[ ]" 4
15 1 15 GLU H 1 50 CYS HB3 4.500 . 5.000 5.011 5.011 5.011 0.011 1 0 "[ ]" 4
16 1 16 SER HA 1 52 ASP HA 4.500 . 5.000 4.792 4.792 4.792 . 0 0 "[ ]" 4
17 1 16 SER HA 1 52 ASP H 3.500 . 4.000 2.779 2.779 2.779 . 0 0 "[ ]" 4
18 1 16 SER HA 1 52 ASP HB3 3.000 . 3.500 3.491 3.491 3.491 . 0 0 "[ ]" 4
19 1 16 SER HA 1 52 ASP HB2 3.000 . 3.500 2.237 2.237 2.237 . 0 0 "[ ]" 4
20 1 16 SER QB 1 55 LEU H 4.500 2.800 6.000 5.431 5.431 5.431 . 0 0 "[ ]" 4
21 1 16 SER HB3 1 55 LEU QD 4.500 2.800 6.900 3.763 3.763 3.763 . 0 0 "[ ]" 4
22 1 16 SER HB2 1 55 LEU QD 4.500 2.800 6.900 3.008 3.008 3.008 . 0 0 "[ ]" 4
23 1 16 SER HA 1 55 LEU HG 5.000 . 5.500 2.968 2.968 2.968 . 0 0 "[ ]" 4
24 1 16 SER HA 1 55 LEU MD1 4.500 . 6.000 2.388 2.388 2.388 . 0 0 "[ ]" 4
25 1 16 SER HA 1 55 LEU MD2 4.500 . 6.000 3.354 3.354 3.354 . 0 0 "[ ]" 4
26 1 18 VAL H 1 55 LEU QD 5.000 . 7.500 3.498 3.498 3.498 . 0 0 "[ ]" 4
27 1 19 ALA MB 1 22 ASN HD22 3.500 . 5.000 3.983 3.983 3.983 . 0 0 "[ ]" 4
28 1 22 ASN HD22 1 42 LEU MD1 3.500 . 4.500 3.589 3.589 3.589 . 0 0 "[ ]" 4
29 1 22 ASN HD22 1 42 LEU MD2 3.500 . 4.500 2.552 2.552 2.552 . 0 0 "[ ]" 4
30 1 22 ASN HD22 1 42 LEU HB3 3.500 . 4.000 4.004 4.004 4.004 0.004 1 0 "[ ]" 4
31 1 23 VAL HA 1 43 LYS H 3.000 . 3.500 3.290 3.290 3.290 . 0 0 "[ ]" 4
32 1 23 VAL HA 1 42 LEU HA 2.400 . 2.900 2.258 2.258 2.258 . 0 0 "[ ]" 4
33 1 23 VAL H 1 43 LYS H 4.500 . 5.000 4.799 4.799 4.799 . 0 0 "[ ]" 4
34 1 23 VAL HA 1 42 LEU MD2 3.000 . 4.000 2.575 2.575 2.575 . 0 0 "[ ]" 4
35 1 24 LYS H 1 41 ARG H 3.500 . 4.000 3.883 3.883 3.883 . 0 0 "[ ]" 4
36 1 24 LYS H 1 43 LYS H 3.500 . 4.000 3.654 3.654 3.654 . 0 0 "[ ]" 4
37 1 24 LYS HA 1 43 LYS QG 3.500 . 5.000 2.840 2.840 2.840 . 0 0 "[ ]" 4
38 1 25 HIS H 1 41 ARG H 3.000 . 3.500 3.054 3.054 3.054 . 0 0 "[ ]" 4
39 1 26 LEU HA 1 40 ALA HA 2.400 . 2.900 2.474 2.474 2.474 . 0 0 "[ ]" 4
40 1 26 LEU HA 1 41 ARG H 3.500 . 4.000 3.804 3.804 3.804 . 0 0 "[ ]" 4
41 1 26 LEU MD2 1 39 VAL H 4.500 . 6.000 4.561 4.561 4.561 . 0 0 "[ ]" 4
42 1 26 LEU MD2 1 40 ALA HA 3.000 . 4.000 2.863 2.863 2.863 . 0 0 "[ ]" 4
43 1 26 LEU MD2 1 40 ALA MB 3.000 . 4.000 2.074 2.074 2.074 . 0 0 "[ ]" 4
44 1 26 LEU MD1 1 38 ILE MG 3.500 . 5.000 3.291 3.291 3.291 . 0 0 "[ ]" 4
45 1 26 LEU MD2 1 58 ILE MD 4.500 . 6.000 2.598 2.598 2.598 . 0 0 "[ ]" 4
46 1 27 LYS H 1 39 VAL H 3.500 . 4.000 3.756 3.756 3.756 . 0 0 "[ ]" 4
47 1 27 LYS H 1 41 ARG H 4.500 . 5.000 5.117 5.117 5.117 0.117 1 0 "[ ]" 4
48 1 28 ILE HA 1 38 ILE HA 2.400 . 2.900 2.398 2.398 2.398 . 0 0 "[ ]" 4
49 1 28 ILE HG13 1 39 VAL H 4.500 2.300 5.000 4.225 4.225 4.225 . 0 0 "[ ]" 4
50 1 28 ILE HG12 1 39 VAL H 4.500 2.300 5.000 3.538 3.538 3.538 . 0 0 "[ ]" 4
51 1 28 ILE MG 1 36 LEU HA 3.000 . 4.000 3.436 3.436 3.436 . 0 0 "[ ]" 4
52 1 28 ILE MG 1 38 ILE HA 4.500 . 5.500 2.526 2.526 2.526 . 0 0 "[ ]" 4
53 1 28 ILE MD 1 38 ILE HA 4.000 . 5.000 3.991 3.991 3.991 . 0 0 "[ ]" 4
54 1 30 ASN HA 1 36 LEU MD1 3.000 . 5.500 4.581 4.581 4.581 . 0 0 "[ ]" 4
55 1 30 ASN HA 1 36 LEU HA 3.000 . 3.500 3.507 3.507 3.507 0.007 1 0 "[ ]" 4
56 1 9 CYS HA 1 31 THR MG 3.500 . 5.000 3.744 3.744 3.744 . 0 0 "[ ]" 4
57 1 10 PRO QD 1 34 CYS HB2 3.500 . 5.000 3.377 3.377 3.377 . 0 0 "[ ]" 4
58 1 10 PRO QD 1 34 CYS HB3 4.500 . 6.000 3.771 3.771 3.771 . 0 0 "[ ]" 4
59 1 34 CYS HB3 1 37 GLN HG3 3.500 . 4.000 3.791 3.791 3.791 . 0 0 "[ ]" 4
60 1 34 CYS HB3 1 37 GLN HG2 3.500 . 4.000 4.033 4.033 4.033 0.033 1 0 "[ ]" 4
61 1 11 CYS HB2 1 37 GLN HG3 3.500 . 4.000 4.075 4.075 4.075 0.075 1 0 "[ ]" 4
62 1 11 CYS HB2 1 37 GLN HG2 3.500 . 4.000 2.791 2.791 2.791 . 0 0 "[ ]" 4
63 1 11 CYS HB2 1 37 GLN QB 3.500 . 4.000 2.680 2.680 2.680 . 0 0 "[ ]" 4
64 1 10 PRO QD 1 37 GLN HE21 3.500 . 5.000 2.054 2.054 2.054 . 0 0 "[ ]" 4
65 1 10 PRO QD 1 37 GLN HE22 3.500 . 5.000 2.287 2.287 2.287 . 0 0 "[ ]" 4
66 1 9 CYS HB2 1 37 GLN HE21 4.500 . 5.500 4.170 4.170 4.170 . 0 0 "[ ]" 4
67 1 9 CYS HB2 1 37 GLN HE22 4.500 . 5.500 5.535 5.535 5.535 0.035 1 0 "[ ]" 4
68 1 9 CYS HB3 1 37 GLN HG3 4.500 . 5.000 4.762 4.762 4.762 . 0 0 "[ ]" 4
69 1 9 CYS HB3 1 37 GLN HG2 4.500 . 5.000 3.409 3.409 3.409 . 0 0 "[ ]" 4
70 1 38 ILE MD 1 53 PRO HA 3.000 . 4.000 3.253 3.253 3.253 . 0 0 "[ ]" 4
71 1 38 ILE MD 1 53 PRO HB3 3.000 . 4.000 3.185 3.185 3.185 . 0 0 "[ ]" 4
72 1 39 VAL HA 1 49 VAL H 5.000 . 5.500 4.929 4.929 4.929 . 0 0 "[ ]" 4
73 1 39 VAL HB 1 50 CYS HA 4.500 . 5.000 4.114 4.114 4.114 . 0 0 "[ ]" 4
74 1 39 VAL HA 1 50 CYS HA 2.400 . 2.900 2.111 2.111 2.111 . 0 0 "[ ]" 4
75 1 39 VAL HA 1 51 ILE H 3.000 . 3.500 3.137 3.137 3.137 . 0 0 "[ ]" 4
76 1 39 VAL MG1 1 50 CYS HA 3.000 . 5.500 3.366 3.366 3.366 . 0 0 "[ ]" 4
77 1 27 LYS H 1 40 ALA HA 3.000 . 3.500 2.835 2.835 2.835 . 0 0 "[ ]" 4
78 1 40 ALA H 1 49 VAL H 3.000 . 3.500 2.807 2.807 2.807 . 0 0 "[ ]" 4
79 1 40 ALA H 1 51 ILE H 5.000 3.800 5.500 4.288 4.288 4.288 . 0 0 "[ ]" 4
80 1 40 ALA MB 1 51 ILE MD 2.400 . 3.900 1.808 1.808 1.808 . 0 0 "[ ]" 4
81 1 26 LEU HA 1 40 ALA MB 3.000 . 4.000 3.122 3.122 3.122 . 0 0 "[ ]" 4
82 1 40 ALA MB 1 49 VAL H 3.000 . 4.000 3.174 3.174 3.174 . 0 0 "[ ]" 4
83 1 40 ALA MB 1 50 CYS HA 4.500 . 5.500 3.948 3.948 3.948 . 0 0 "[ ]" 4
84 1 41 ARG HA 1 48 GLN HA 2.400 . 2.900 1.974 1.974 1.974 . 0 0 "[ ]" 4
85 1 41 ARG HA 1 49 VAL H 3.000 . 3.500 3.008 3.008 3.008 . 0 0 "[ ]" 4
86 1 41 ARG QB 1 49 VAL H 3.500 . 5.000 4.436 4.436 4.436 . 0 0 "[ ]" 4
87 1 41 ARG QG 1 48 GLN HA 4.500 . 6.000 3.627 3.627 3.627 . 0 0 "[ ]" 4
88 1 41 ARG QD 1 48 GLN HA 3.500 . 5.000 2.594 2.594 2.594 . 0 0 "[ ]" 4
89 1 24 LYS H 1 42 LEU HA 3.000 . 3.500 2.652 2.652 2.652 . 0 0 "[ ]" 4
90 1 23 VAL MG2 1 42 LEU HA 3.500 . 5.000 3.855 3.855 3.855 . 0 0 "[ ]" 4
91 1 23 VAL MG1 1 42 LEU HA 3.500 . 5.000 3.536 3.536 3.536 . 0 0 "[ ]" 4
92 1 42 LEU H 1 47 ARG H 3.500 . 4.000 3.061 3.061 3.061 . 0 0 "[ ]" 4
93 1 42 LEU MD1 1 47 ARG H 4.500 . 6.000 4.496 4.496 4.496 . 0 0 "[ ]" 4
94 1 42 LEU H 1 49 VAL MG1 3.500 . 5.000 3.942 3.942 3.942 . 0 0 "[ ]" 4
95 1 42 LEU H 1 49 VAL MG2 3.500 . 5.000 2.805 2.805 2.805 . 0 0 "[ ]" 4
96 1 42 LEU H 1 48 GLN HA 3.500 . 4.000 3.430 3.430 3.430 . 0 0 "[ ]" 4
97 1 22 ASN HB3 1 43 LYS H 4.500 . 5.000 4.947 4.947 4.947 . 0 0 "[ ]" 4
98 1 22 ASN HB2 1 43 LYS H 3.500 . 4.000 3.313 3.313 3.313 . 0 0 "[ ]" 4
99 1 22 ASN HA 1 43 LYS HB3 3.500 . 4.000 4.044 4.044 4.044 0.044 1 0 "[ ]" 4
100 1 22 ASN HA 1 43 LYS HB2 3.500 . 4.000 3.073 3.073 3.073 . 0 0 "[ ]" 4
101 1 22 ASN HA 1 43 LYS QG 3.500 . 5.000 4.414 4.414 4.414 . 0 0 "[ ]" 4
102 1 41 ARG HA 1 48 GLN HG3 4.000 . 4.500 3.822 3.822 3.822 . 0 0 "[ ]" 4
103 1 41 ARG HA 1 48 GLN HG2 4.000 . 4.500 4.264 4.264 4.264 . 0 0 "[ ]" 4
104 1 39 VAL MG1 1 48 GLN HE21 3.000 . 4.500 2.562 2.562 2.562 . 0 0 "[ ]" 4
105 1 41 ARG HA 1 48 GLN HB3 5.000 . 5.500 4.966 4.966 4.966 . 0 0 "[ ]" 4
106 1 41 ARG HA 1 48 GLN HB2 5.000 . 5.500 4.086 4.086 4.086 . 0 0 "[ ]" 4
107 1 40 ALA H 1 49 VAL QG 3.000 . 5.500 3.763 3.763 3.763 . 0 0 "[ ]" 4
108 1 15 GLU H 1 49 VAL MG1 4.000 . 5.500 4.593 4.593 4.593 . 0 0 "[ ]" 4
109 1 15 GLU H 1 49 VAL MG2 4.000 . 5.500 4.216 4.216 4.216 . 0 0 "[ ]" 4
110 1 40 ALA H 1 50 CYS HA 3.000 . 3.500 3.455 3.455 3.455 . 0 0 "[ ]" 4
111 1 41 ARG H 1 51 ILE MD 4.500 . 6.000 3.955 3.955 3.955 . 0 0 "[ ]" 4
112 1 51 ILE MD 1 58 ILE QG 3.000 . 4.500 3.186 3.186 3.186 . 0 0 "[ ]" 4
113 1 51 ILE MD 1 58 ILE MD 2.400 . 3.900 1.796 1.796 1.796 . 0 0 "[ ]" 4
114 1 51 ILE HB 1 58 ILE MD 3.000 . 5.000 2.211 2.211 2.211 . 0 0 "[ ]" 4
115 1 51 ILE MG 1 58 ILE QG 3.500 . 5.500 2.525 2.525 2.525 . 0 0 "[ ]" 4
116 1 51 ILE MG 1 58 ILE MD 3.500 . 5.000 1.704 1.704 1.704 0.096 1 0 "[ ]" 4
117 1 51 ILE HG12 1 58 ILE MD 3.500 . 4.500 3.702 3.702 3.702 . 0 0 "[ ]" 4
118 1 51 ILE HB 1 58 ILE MG 4.500 . 6.000 3.866 3.866 3.866 . 0 0 "[ ]" 4
119 1 19 ALA HA 1 57 TRP HD1 2.400 . 2.900 2.927 2.927 2.927 0.027 1 0 "[ ]" 4
120 1 19 ALA MB 1 57 TRP HD1 3.500 2.500 5.000 3.675 3.675 3.675 . 0 0 "[ ]" 4
121 1 20 ARG HB2 1 57 TRP HD1 4.500 . 5.000 4.436 4.436 4.436 . 0 0 "[ ]" 4
122 1 19 ALA HA 1 57 TRP HE1 3.000 . 3.500 2.120 2.120 2.120 . 0 0 "[ ]" 4
123 1 19 ALA MB 1 57 TRP HE1 3.500 . 4.500 3.793 3.793 3.793 . 0 0 "[ ]" 4
124 1 18 VAL MG1 1 57 TRP HE1 3.500 . 4.500 3.300 3.300 3.300 . 0 0 "[ ]" 4
125 1 18 VAL MG2 1 57 TRP HE1 5.500 . 7.000 5.189 5.189 5.189 . 0 0 "[ ]" 4
126 1 51 ILE MD 1 57 TRP HE1 4.500 . 5.500 4.352 4.352 4.352 . 0 0 "[ ]" 4
127 1 20 ARG HA 1 57 TRP HZ2 3.500 . 4.000 4.005 4.005 4.005 0.005 1 0 "[ ]" 4
128 1 20 ARG HB2 1 57 TRP HZ2 4.500 . 5.000 5.029 5.029 5.029 0.029 1 0 "[ ]" 4
129 1 18 VAL MG2 1 57 TRP HZ2 4.500 . 5.500 4.590 4.590 4.590 . 0 0 "[ ]" 4
130 1 18 VAL MG1 1 57 TRP HZ2 3.500 . 4.500 2.434 2.434 2.434 . 0 0 "[ ]" 4
131 1 51 ILE MG 1 57 TRP HZ2 3.500 . 4.500 2.214 2.214 2.214 . 0 0 "[ ]" 4
132 1 51 ILE MD 1 57 TRP HZ2 3.000 . 4.000 1.915 1.915 1.915 . 0 0 "[ ]" 4
133 1 18 VAL HB 1 57 TRP HZ2 4.500 . 5.000 3.528 3.528 3.528 . 0 0 "[ ]" 4
134 1 19 ALA MB 1 57 TRP HZ2 5.500 2.300 6.500 5.253 5.253 5.253 . 0 0 "[ ]" 4
135 1 19 ALA HA 1 57 TRP HZ2 3.500 . 4.000 3.996 3.996 3.996 . 0 0 "[ ]" 4
136 1 23 VAL MG1 1 57 TRP HZ2 3.500 . 4.500 3.665 3.665 3.665 . 0 0 "[ ]" 4
137 1 20 ARG HA 1 57 TRP HH2 4.500 . 5.000 3.802 3.802 3.802 . 0 0 "[ ]" 4
138 1 23 VAL HB 1 57 TRP HH2 4.500 . 5.000 3.909 3.909 3.909 . 0 0 "[ ]" 4
139 1 23 VAL MG1 1 57 TRP HH2 3.000 . 4.000 2.414 2.414 2.414 . 0 0 "[ ]" 4
140 1 23 VAL MG2 1 57 TRP HH2 3.500 . 4.500 2.854 2.854 2.854 . 0 0 "[ ]" 4
141 1 23 VAL QG 1 57 TRP HZ3 4.500 . 7.000 3.501 3.501 3.501 . 0 0 "[ ]" 4
142 1 20 ARG HA 1 57 TRP HZ3 4.500 . 5.000 3.793 3.793 3.793 . 0 0 "[ ]" 4
143 1 20 ARG QD 1 57 TRP HZ3 4.500 . 6.000 3.625 3.625 3.625 . 0 0 "[ ]" 4
144 1 26 LEU MD1 1 57 TRP HZ3 3.500 . 4.500 2.055 2.055 2.055 . 0 0 "[ ]" 4
145 1 26 LEU MD2 1 57 TRP HZ3 3.500 . 4.500 3.665 3.665 3.665 . 0 0 "[ ]" 4
146 1 26 LEU QB 1 57 TRP HZ3 4.500 . 6.000 4.974 4.974 4.974 . 0 0 "[ ]" 4
147 1 18 VAL MG1 1 57 TRP HH2 4.500 . 5.500 3.977 3.977 3.977 . 0 0 "[ ]" 4
148 1 26 LEU MD1 1 57 TRP HH2 3.500 . 4.500 2.947 2.947 2.947 . 0 0 "[ ]" 4
149 1 26 LEU MD2 1 57 TRP HH2 3.500 . 4.500 2.547 2.547 2.547 . 0 0 "[ ]" 4
150 1 51 ILE MG 1 57 TRP HH2 3.500 . 4.500 3.400 3.400 3.400 . 0 0 "[ ]" 4
151 1 51 ILE MD 1 57 TRP HH2 3.000 . 4.000 2.005 2.005 2.005 . 0 0 "[ ]" 4
152 1 20 ARG QD 1 57 TRP HE3 3.500 . 5.000 2.442 2.442 2.442 . 0 0 "[ ]" 4
153 1 20 ARG HA 1 57 TRP HE3 4.500 . 5.000 3.993 3.993 3.993 . 0 0 "[ ]" 4
154 1 20 ARG HB2 1 57 TRP HE3 3.500 . 4.000 2.502 2.502 2.502 . 0 0 "[ ]" 4
155 1 20 ARG HB3 1 57 TRP HE3 3.500 . 4.000 4.049 4.049 4.049 0.049 1 0 "[ ]" 4
156 1 26 LEU MD1 1 57 TRP HE3 5.500 . 7.000 4.142 4.142 4.142 . 0 0 "[ ]" 4
157 1 26 LEU MD2 1 57 TRP HE3 5.500 . 7.000 5.594 5.594 5.594 . 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 9
_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 .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 7 TYR 0.000 0.000 . 0 "[ ]"
1 8 ARG 0.000 0.000 . 0 "[ ]"
1 12 ARG 0.000 0.000 . 0 "[ ]"
1 13 PHE 0.000 0.000 . 0 "[ ]"
1 14 PHE 0.000 0.000 . 0 "[ ]"
1 15 GLU 0.000 0.000 . 0 "[ ]"
1 61 TYR 0.000 0.000 . 0 "[ ]"
1 62 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 7 TYR QD 1 8 ARG H 5.000 . 6.000 2.866 2.866 2.866 . 0 0 "[ ]" 5
2 1 12 ARG QB 1 13 PHE QD 2.400 . 3.900 2.496 2.496 2.496 . 0 0 "[ ]" 5
3 1 14 PHE QD 1 15 GLU H 3.500 . 5.000 4.141 4.141 4.141 . 0 0 "[ ]" 5
4 1 14 PHE QE 1 15 GLU H 5.000 . 6.500 5.827 5.827 5.827 . 0 0 "[ ]" 5
5 1 61 TYR QD 1 62 LEU H 4.000 . 5.000 3.411 3.411 3.411 . 0 0 "[ ]" 5
6 1 61 TYR QD 1 62 LEU HA 3.500 . 4.500 4.070 4.070 4.070 . 0 0 "[ ]" 5
7 1 61 TYR QD 1 62 LEU HB2 3.500 . 4.500 4.051 4.051 4.051 . 0 0 "[ ]" 5
8 1 61 TYR QD 1 62 LEU QD 3.500 . 6.500 4.082 4.082 4.082 . 0 0 "[ ]" 5
9 1 61 TYR QE 1 62 LEU QD 3.500 . 6.500 4.194 4.194 4.194 . 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 237
_Distance_constraint_stats_list.Viol_count 25
_Distance_constraint_stats_list.Viol_total 1.468
_Distance_constraint_stats_list.Viol_max 0.133
_Distance_constraint_stats_list.Viol_rms 0.0217
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0587
_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 2 PRO 0.133 0.133 1 0 "[ ]"
1 3 VAL 0.251 0.133 1 0 "[ ]"
1 4 SER 0.119 0.119 1 0 "[ ]"
1 5 LEU 0.000 0.000 . 0 "[ ]"
1 6 SER 0.130 0.130 1 0 "[ ]"
1 7 TYR 0.259 0.130 1 0 "[ ]"
1 8 ARG 0.129 0.069 1 0 "[ ]"
1 9 CYS 0.000 0.000 . 0 "[ ]"
1 10 PRO 0.012 0.012 1 0 "[ ]"
1 11 CYS 0.092 0.079 1 0 "[ ]"
1 12 ARG 0.117 0.079 1 0 "[ ]"
1 13 PHE 0.064 0.037 1 0 "[ ]"
1 14 PHE 0.027 0.027 1 0 "[ ]"
1 15 GLU 0.000 0.000 . 0 "[ ]"
1 16 SER 0.000 0.000 . 0 "[ ]"
1 17 HIS 0.000 0.000 . 0 "[ ]"
1 18 VAL 0.097 0.097 1 0 "[ ]"
1 19 ALA 0.162 0.097 1 0 "[ ]"
1 20 ARG 0.081 0.066 1 0 "[ ]"
1 21 ALA 0.092 0.068 1 0 "[ ]"
1 22 ASN 0.077 0.068 1 0 "[ ]"
1 23 VAL 0.053 0.053 1 0 "[ ]"
1 24 LYS 0.053 0.053 1 0 "[ ]"
1 25 HIS 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.090 0.090 1 0 "[ ]"
1 27 LYS 0.090 0.090 1 0 "[ ]"
1 28 ILE 0.000 0.000 . 0 "[ ]"
1 29 LEU 0.000 0.000 . 0 "[ ]"
1 30 ASN 0.000 0.000 . 0 "[ ]"
1 31 THR 0.000 0.000 . 0 "[ ]"
1 32 PRO 0.058 0.058 1 0 "[ ]"
1 33 ASN 0.058 0.058 1 0 "[ ]"
1 34 CYS 0.002 0.002 1 0 "[ ]"
1 35 ALA 0.002 0.002 1 0 "[ ]"
1 36 LEU 0.000 0.000 . 0 "[ ]"
1 37 GLN 0.000 0.000 . 0 "[ ]"
1 38 ILE 0.000 0.000 . 0 "[ ]"
1 39 VAL 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.000 0.000 . 0 "[ ]"
1 41 ARG 0.000 0.000 . 0 "[ ]"
1 42 LEU 0.058 0.058 1 0 "[ ]"
1 43 LYS 0.115 0.058 1 0 "[ ]"
1 44 ASN 0.057 0.057 1 0 "[ ]"
1 45 ASN 0.027 0.027 1 0 "[ ]"
1 46 ASN 0.027 0.027 1 0 "[ ]"
1 47 ARG 0.000 0.000 . 0 "[ ]"
1 48 GLN 0.000 0.000 . 0 "[ ]"
1 49 VAL 0.000 0.000 . 0 "[ ]"
1 50 CYS 0.000 0.000 . 0 "[ ]"
1 51 ILE 0.000 0.000 . 0 "[ ]"
1 52 ASP 0.000 0.000 . 0 "[ ]"
1 53 PRO 0.000 0.000 . 0 "[ ]"
1 54 LYS 0.000 0.000 . 0 "[ ]"
1 55 LEU 0.000 0.000 . 0 "[ ]"
1 56 LYS 0.034 0.034 1 0 "[ ]"
1 57 TRP 0.077 0.043 1 0 "[ ]"
1 58 ILE 0.043 0.043 1 0 "[ ]"
1 59 GLN 0.000 0.000 . 0 "[ ]"
1 60 GLU 0.000 0.000 . 0 "[ ]"
1 61 TYR 0.000 0.000 . 0 "[ ]"
1 62 LEU 0.102 0.102 1 0 "[ ]"
1 63 GLU 0.102 0.102 1 0 "[ ]"
1 64 LYS 0.000 0.000 . 0 "[ ]"
1 65 ALA 0.024 0.024 1 0 "[ ]"
1 66 LEU 0.024 0.024 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 58 ILE HA 1 61 TYR QD 3.500 . 4.500 2.816 2.816 2.816 . 0 0 "[ ]" 6
2 1 58 ILE MD 1 61 TYR QD 3.500 . 4.500 2.578 2.578 2.578 . 0 0 "[ ]" 6
3 1 58 ILE MG 1 61 TYR QD 3.500 . 4.500 1.962 1.962 1.962 . 0 0 "[ ]" 6
4 1 58 ILE MD 1 61 TYR QE 3.500 . 4.500 3.201 3.201 3.201 . 0 0 "[ ]" 6
5 1 58 ILE MG 1 61 TYR QE 3.500 . 4.500 3.380 3.380 3.380 . 0 0 "[ ]" 6
6 1 61 TYR QD 1 64 LYS H 4.500 . 5.500 4.911 4.911 4.911 . 0 0 "[ ]" 6
7 1 61 TYR QD 1 65 ALA MB 3.500 . 4.500 2.485 2.485 2.485 . 0 0 "[ ]" 6
8 1 61 TYR QE 1 65 ALA MB 3.500 . 5.000 2.244 2.244 2.244 . 0 0 "[ ]" 6
9 1 61 TYR QE 1 64 LYS QD 5.000 . 6.000 3.733 3.733 3.733 . 0 0 "[ ]" 6
10 1 61 TYR QD 1 64 LYS QD 5.000 . 6.000 2.572 2.572 2.572 . 0 0 "[ ]" 6
11 1 7 TYR H 1 8 ARG H 4.000 . 4.500 2.428 2.428 2.428 . 0 0 "[ ]" 6
12 1 12 ARG H 1 13 PHE H 2.400 . 2.900 1.967 1.967 1.967 . 0 0 "[ ]" 6
13 1 13 PHE H 1 14 PHE H 4.000 . 4.500 4.402 4.402 4.402 . 0 0 "[ ]" 6
14 1 15 GLU H 1 16 SER H 5.000 . 5.500 3.705 3.705 3.705 . 0 0 "[ ]" 6
15 1 18 VAL H 1 19 ALA H 4.000 . 4.500 4.597 4.597 4.597 0.097 1 0 "[ ]" 6
16 1 19 ALA H 1 20 ARG H 3.900 . 4.200 4.266 4.266 4.266 0.066 1 0 "[ ]" 6
17 1 20 ARG H 1 21 ALA H 3.000 . 3.300 2.926 2.926 2.926 . 0 0 "[ ]" 6
18 1 21 ALA H 1 22 ASN H 2.400 . 2.900 2.909 2.909 2.909 0.009 1 0 "[ ]" 6
19 1 22 ASN H 1 23 VAL H 2.400 . 2.700 2.630 2.630 2.630 . 0 0 "[ ]" 6
20 1 23 VAL H 1 24 LYS H 4.500 . 5.000 4.546 4.546 4.546 . 0 0 "[ ]" 6
21 1 24 LYS H 1 25 HIS H 2.400 . 2.900 2.470 2.470 2.470 . 0 0 "[ ]" 6
22 1 25 HIS H 1 26 LEU H 4.500 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 6
23 1 26 LEU H 1 27 LYS H 4.500 . 5.000 4.425 4.425 4.425 . 0 0 "[ ]" 6
24 1 27 LYS H 1 28 ILE H 4.500 . 5.000 4.393 4.393 4.393 . 0 0 "[ ]" 6
25 1 28 ILE H 1 29 LEU H 4.500 . 5.000 4.431 4.431 4.431 . 0 0 "[ ]" 6
26 1 30 ASN H 1 31 THR H 4.500 . 5.000 4.310 4.310 4.310 . 0 0 "[ ]" 6
27 1 33 ASN H 1 34 CYS H 2.400 . 2.900 2.657 2.657 2.657 . 0 0 "[ ]" 6
28 1 34 CYS H 1 35 ALA H 4.500 . 5.000 4.401 4.401 4.401 . 0 0 "[ ]" 6
29 1 35 ALA H 1 36 LEU H 4.500 . 5.000 4.391 4.391 4.391 . 0 0 "[ ]" 6
30 1 36 LEU H 1 37 GLN H 4.500 . 5.000 4.233 4.233 4.233 . 0 0 "[ ]" 6
31 1 37 GLN H 1 38 ILE H 4.500 . 5.000 4.286 4.286 4.286 . 0 0 "[ ]" 6
32 1 38 ILE H 1 39 VAL H 4.500 . 5.000 4.443 4.443 4.443 . 0 0 "[ ]" 6
33 1 39 VAL H 1 40 ALA H 4.500 . 5.000 4.506 4.506 4.506 . 0 0 "[ ]" 6
34 1 40 ALA H 1 41 ARG H 4.500 . 5.000 4.360 4.360 4.360 . 0 0 "[ ]" 6
35 1 42 LEU H 1 43 LYS H 4.500 . 5.000 4.590 4.590 4.590 . 0 0 "[ ]" 6
36 1 43 LYS H 1 44 ASN H 2.400 . 2.900 2.476 2.476 2.476 . 0 0 "[ ]" 6
37 1 44 ASN H 1 45 ASN H 3.000 . 3.500 2.818 2.818 2.818 . 0 0 "[ ]" 6
38 1 45 ASN H 1 46 ASN H 3.000 . 3.500 2.049 2.049 2.049 . 0 0 "[ ]" 6
39 1 46 ASN H 1 47 ARG H 3.000 . 3.500 2.743 2.743 2.743 . 0 0 "[ ]" 6
40 1 47 ARG H 1 48 GLN H 4.500 2.100 5.000 4.392 4.392 4.392 . 0 0 "[ ]" 6
41 1 48 GLN H 1 49 VAL H 4.500 2.100 5.000 4.563 4.563 4.563 . 0 0 "[ ]" 6
42 1 49 VAL H 1 50 CYS H 4.500 2.100 5.000 4.421 4.421 4.421 . 0 0 "[ ]" 6
43 1 50 CYS H 1 51 ILE H 4.500 2.100 5.000 4.417 4.417 4.417 . 0 0 "[ ]" 6
44 1 51 ILE H 1 52 ASP H 4.500 2.100 5.000 4.591 4.591 4.591 . 0 0 "[ ]" 6
45 1 54 LYS H 1 55 LEU H 2.400 . 2.700 2.638 2.638 2.638 . 0 0 "[ ]" 6
46 1 55 LEU H 1 56 LYS H 4.500 . 5.000 4.628 4.628 4.628 . 0 0 "[ ]" 6
47 1 56 LYS H 1 57 TRP H 3.000 . 3.500 2.594 2.594 2.594 . 0 0 "[ ]" 6
48 1 57 TRP H 1 58 ILE H 3.000 . 3.500 2.326 2.326 2.326 . 0 0 "[ ]" 6
49 1 58 ILE H 1 59 GLN H 2.400 . 2.700 2.453 2.453 2.453 . 0 0 "[ ]" 6
50 1 59 GLN H 1 60 GLU H 2.400 . 2.700 2.505 2.505 2.505 . 0 0 "[ ]" 6
51 1 60 GLU H 1 61 TYR H 2.400 . 2.700 2.315 2.315 2.315 . 0 0 "[ ]" 6
52 1 61 TYR H 1 62 LEU H 2.400 . 2.700 2.632 2.632 2.632 . 0 0 "[ ]" 6
53 1 62 LEU H 1 63 GLU H 2.400 . 2.700 2.581 2.581 2.581 . 0 0 "[ ]" 6
54 1 63 GLU H 1 64 LYS H 2.400 . 2.900 2.699 2.699 2.699 . 0 0 "[ ]" 6
55 1 64 LYS H 1 65 ALA H 2.400 . 2.900 2.338 2.338 2.338 . 0 0 "[ ]" 6
56 1 65 ALA H 1 66 LEU H 3.000 . 3.500 2.553 2.553 2.553 . 0 0 "[ ]" 6
57 1 2 PRO HA 1 3 VAL H 2.400 . 3.400 3.533 3.533 3.533 0.133 1 0 "[ ]" 6
58 1 3 VAL HA 1 4 SER H 2.400 . 3.400 3.519 3.519 3.519 0.119 1 0 "[ ]" 6
59 1 4 SER HA 1 5 LEU H 2.400 . 3.400 2.877 2.877 2.877 . 0 0 "[ ]" 6
60 1 5 LEU HA 1 6 SER H 2.400 . 3.400 2.242 2.242 2.242 . 0 0 "[ ]" 6
61 1 6 SER HA 1 7 TYR H 2.400 . 3.400 3.530 3.530 3.530 0.130 1 0 "[ ]" 6
62 1 7 TYR HA 1 8 ARG H 2.400 . 3.400 3.469 3.469 3.469 0.069 1 0 "[ ]" 6
63 1 8 ARG HA 1 9 CYS H 2.400 . 3.400 2.669 2.669 2.669 . 0 0 "[ ]" 6
64 1 9 CYS HA 1 10 PRO HD3 2.400 . 2.900 2.025 2.025 2.025 . 0 0 "[ ]" 6
65 1 9 CYS HA 1 10 PRO HD2 2.400 . 2.900 2.547 2.547 2.547 . 0 0 "[ ]" 6
66 1 10 PRO HA 1 11 CYS H 3.000 . 3.500 3.512 3.512 3.512 0.012 1 0 "[ ]" 6
67 1 11 CYS HA 1 12 ARG H 2.400 . 2.900 2.205 2.205 2.205 . 0 0 "[ ]" 6
68 1 12 ARG HA 1 13 PHE H 3.000 . 3.500 3.537 3.537 3.537 0.037 1 0 "[ ]" 6
69 1 13 PHE HA 1 14 PHE H 3.000 . 3.500 2.169 2.169 2.169 . 0 0 "[ ]" 6
70 1 14 PHE HA 1 15 GLU H 3.000 . 3.500 2.153 2.153 2.153 . 0 0 "[ ]" 6
71 1 15 GLU HA 1 16 SER H 3.000 . 3.500 2.416 2.416 2.416 . 0 0 "[ ]" 6
72 1 17 HIS HA 1 18 VAL H 3.000 . 3.500 3.461 3.461 3.461 . 0 0 "[ ]" 6
73 1 18 VAL HA 1 19 ALA H 2.400 . 2.900 2.293 2.293 2.293 . 0 0 "[ ]" 6
74 1 19 ALA HA 1 20 ARG H 2.400 . 2.900 2.198 2.198 2.198 . 0 0 "[ ]" 6
75 1 20 ARG HA 1 21 ALA H 3.000 . 3.500 3.498 3.498 3.498 . 0 0 "[ ]" 6
76 1 21 ALA HA 1 22 ASN H 3.000 . 3.500 3.568 3.568 3.568 0.068 1 0 "[ ]" 6
77 1 22 ASN HA 1 23 VAL H 3.000 . 3.500 3.353 3.353 3.353 . 0 0 "[ ]" 6
78 1 23 VAL HA 1 24 LYS H 2.400 . 2.700 2.172 2.172 2.172 . 0 0 "[ ]" 6
79 1 24 LYS HA 1 25 HIS H 4.000 . 4.500 3.571 3.571 3.571 . 0 0 "[ ]" 6
80 1 25 HIS HA 1 26 LEU H 2.400 . 2.900 2.430 2.430 2.430 . 0 0 "[ ]" 6
81 1 26 LEU HA 1 27 LYS H 2.400 . 2.900 2.182 2.182 2.182 . 0 0 "[ ]" 6
82 1 27 LYS HA 1 28 ILE H 2.400 . 2.900 2.350 2.350 2.350 . 0 0 "[ ]" 6
83 1 28 ILE HA 1 29 LEU H 2.400 . 2.900 2.289 2.289 2.289 . 0 0 "[ ]" 6
84 1 29 LEU HA 1 30 ASN H 3.000 . 3.500 2.144 2.144 2.144 . 0 0 "[ ]" 6
85 1 30 ASN HA 1 31 THR H 2.400 . 2.900 2.163 2.163 2.163 . 0 0 "[ ]" 6
86 1 31 THR HA 1 32 PRO HD3 2.400 . 2.900 1.997 1.997 1.997 . 0 0 "[ ]" 6
87 1 31 THR HA 1 32 PRO HD2 2.400 . 2.900 2.668 2.668 2.668 . 0 0 "[ ]" 6
88 1 32 PRO HA 1 33 ASN H 3.000 . 3.500 3.558 3.558 3.558 0.058 1 0 "[ ]" 6
89 1 33 ASN HA 1 34 CYS H 3.000 . 3.500 3.476 3.476 3.476 . 0 0 "[ ]" 6
90 1 34 CYS HA 1 35 ALA H 2.400 . 2.900 2.602 2.602 2.602 . 0 0 "[ ]" 6
91 1 35 ALA HA 1 36 LEU H 3.000 . 3.500 2.763 2.763 2.763 . 0 0 "[ ]" 6
92 1 36 LEU HA 1 37 GLN H 3.000 . 3.500 2.191 2.191 2.191 . 0 0 "[ ]" 6
93 1 37 GLN HA 1 38 ILE H 2.400 . 2.900 2.194 2.194 2.194 . 0 0 "[ ]" 6
94 1 38 ILE HA 1 39 VAL H 2.400 . 2.900 2.090 2.090 2.090 . 0 0 "[ ]" 6
95 1 39 VAL HA 1 40 ALA H 2.400 . 2.700 2.521 2.521 2.521 . 0 0 "[ ]" 6
96 1 40 ALA HA 1 41 ARG H 2.400 . 2.700 2.517 2.517 2.517 . 0 0 "[ ]" 6
97 1 41 ARG HA 1 42 LEU H 2.400 . 2.700 2.158 2.158 2.158 . 0 0 "[ ]" 6
98 1 42 LEU HA 1 43 LYS H 2.400 . 2.700 2.287 2.287 2.287 . 0 0 "[ ]" 6
99 1 43 LYS HA 1 44 ASN H 3.000 . 3.500 3.557 3.557 3.557 0.057 1 0 "[ ]" 6
100 1 44 ASN HA 1 45 ASN H 3.000 . 3.500 3.485 3.485 3.485 . 0 0 "[ ]" 6
101 1 45 ASN HA 1 46 ASN H 4.000 . 4.500 3.495 3.495 3.495 . 0 0 "[ ]" 6
102 1 46 ASN HA 1 47 ARG H 3.000 . 3.500 2.583 2.583 2.583 . 0 0 "[ ]" 6
103 1 47 ARG HA 1 48 GLN H 2.400 . 2.700 2.447 2.447 2.447 . 0 0 "[ ]" 6
104 1 48 GLN HA 1 49 VAL H 2.400 . 2.700 2.210 2.210 2.210 . 0 0 "[ ]" 6
105 1 49 VAL HA 1 50 CYS H 2.400 . 2.700 2.324 2.324 2.324 . 0 0 "[ ]" 6
106 1 50 CYS HA 1 51 ILE H 2.400 . 2.700 2.175 2.175 2.175 . 0 0 "[ ]" 6
107 1 51 ILE HA 1 52 ASP H 2.400 . 2.700 2.253 2.253 2.253 . 0 0 "[ ]" 6
108 1 52 ASP HA 1 53 PRO HD3 2.400 . 2.900 2.123 2.123 2.123 . 0 0 "[ ]" 6
109 1 52 ASP HA 1 53 PRO HD2 2.400 . 2.900 2.458 2.458 2.458 . 0 0 "[ ]" 6
110 1 53 PRO HA 1 54 LYS H 3.000 . 3.500 3.473 3.473 3.473 . 0 0 "[ ]" 6
111 1 54 LYS HA 1 55 LEU H 3.000 . 3.500 3.180 3.180 3.180 . 0 0 "[ ]" 6
112 1 55 LEU HA 1 56 LYS H 2.400 . 2.700 2.338 2.338 2.338 . 0 0 "[ ]" 6
113 1 56 LYS HA 1 57 TRP H 3.000 . 3.500 3.534 3.534 3.534 0.034 1 0 "[ ]" 6
114 1 57 TRP HA 1 58 ILE H 3.500 . 4.000 3.482 3.482 3.482 . 0 0 "[ ]" 6
115 1 58 ILE HA 1 59 GLN H 3.500 . 4.000 3.466 3.466 3.466 . 0 0 "[ ]" 6
116 1 59 GLN HA 1 60 GLU H 3.000 . 3.500 3.495 3.495 3.495 . 0 0 "[ ]" 6
117 1 60 GLU HA 1 61 TYR H 3.500 . 4.000 3.507 3.507 3.507 . 0 0 "[ ]" 6
118 1 61 TYR HA 1 62 LEU H 4.500 . 5.000 3.554 3.554 3.554 . 0 0 "[ ]" 6
119 1 62 LEU HA 1 63 GLU H 3.000 . 3.500 3.481 3.481 3.481 . 0 0 "[ ]" 6
120 1 63 GLU HA 1 64 LYS H 4.500 . 5.000 3.574 3.574 3.574 . 0 0 "[ ]" 6
121 1 64 LYS HA 1 65 ALA H 3.500 . 4.000 3.494 3.494 3.494 . 0 0 "[ ]" 6
122 1 65 ALA HA 1 66 LEU H 3.000 . 3.500 3.524 3.524 3.524 0.024 1 0 "[ ]" 6
123 1 6 SER QB 1 7 TYR H 3.500 . 5.000 2.131 2.131 2.131 . 0 0 "[ ]" 6
124 1 7 TYR HB3 1 8 ARG H 3.500 . 4.000 4.060 4.060 4.060 0.060 1 0 "[ ]" 6
125 1 7 TYR HB2 1 8 ARG H 3.500 . 4.000 3.829 3.829 3.829 . 0 0 "[ ]" 6
126 1 8 ARG HB3 1 9 CYS H 3.500 . 4.000 1.967 1.967 1.967 . 0 0 "[ ]" 6
127 1 8 ARG HB2 1 9 CYS H 3.500 . 4.000 3.026 3.026 3.026 . 0 0 "[ ]" 6
128 1 10 PRO HB3 1 11 CYS H 4.500 . 5.000 4.135 4.135 4.135 . 0 0 "[ ]" 6
129 1 10 PRO HB2 1 11 CYS H 3.000 . 3.500 3.327 3.327 3.327 . 0 0 "[ ]" 6
130 1 11 CYS HB3 1 12 ARG H 3.500 . 4.000 2.882 2.882 2.882 . 0 0 "[ ]" 6
131 1 11 CYS HB2 1 12 ARG H 3.500 . 4.000 4.079 4.079 4.079 0.079 1 0 "[ ]" 6
132 1 12 ARG QB 1 13 PHE H 2.400 . 3.900 2.389 2.389 2.389 . 0 0 "[ ]" 6
133 1 13 PHE HB3 1 14 PHE H 3.000 . 3.500 3.160 3.160 3.160 . 0 0 "[ ]" 6
134 1 13 PHE HB2 1 14 PHE H 3.500 . 4.000 4.027 4.027 4.027 0.027 1 0 "[ ]" 6
135 1 14 PHE QB 1 15 GLU H 3.000 . 4.500 3.089 3.089 3.089 . 0 0 "[ ]" 6
136 1 17 HIS HB3 1 18 VAL H 3.500 . 4.000 3.724 3.724 3.724 . 0 0 "[ ]" 6
137 1 17 HIS HB2 1 18 VAL H 3.500 . 4.000 3.220 3.220 3.220 . 0 0 "[ ]" 6
138 1 18 VAL HB 1 19 ALA H 3.500 . 4.000 3.715 3.715 3.715 . 0 0 "[ ]" 6
139 1 19 ALA MB 1 20 ARG H 2.400 . 3.900 2.914 2.914 2.914 . 0 0 "[ ]" 6
140 1 20 ARG HB3 1 21 ALA H 2.400 . 2.900 2.915 2.915 2.915 0.015 1 0 "[ ]" 6
141 1 20 ARG HB2 1 21 ALA H 4.500 2.100 5.000 3.818 3.818 3.818 . 0 0 "[ ]" 6
142 1 21 ALA MB 1 22 ASN H 3.000 . 4.500 2.147 2.147 2.147 . 0 0 "[ ]" 6
143 1 22 ASN HB3 1 23 VAL H 4.500 . 5.000 4.427 4.427 4.427 . 0 0 "[ ]" 6
144 1 22 ASN HB2 1 23 VAL H 4.500 . 5.000 4.257 4.257 4.257 . 0 0 "[ ]" 6
145 1 23 VAL HB 1 24 LYS H 3.500 . 4.000 4.053 4.053 4.053 0.053 1 0 "[ ]" 6
146 1 24 LYS QB 1 25 HIS H 2.400 . 3.900 2.273 2.273 2.273 . 0 0 "[ ]" 6
147 1 25 HIS QB 1 26 LEU H 3.000 . 4.500 3.001 3.001 3.001 . 0 0 "[ ]" 6
148 1 26 LEU HB3 1 27 LYS H 3.000 . 3.500 2.892 2.892 2.892 . 0 0 "[ ]" 6
149 1 26 LEU HB2 1 27 LYS H 3.500 . 4.000 4.090 4.090 4.090 0.090 1 0 "[ ]" 6
150 1 28 ILE HB 1 29 LEU H 3.500 . 4.000 3.722 3.722 3.722 . 0 0 "[ ]" 6
151 1 29 LEU QB 1 30 ASN H 2.400 . 3.900 3.456 3.456 3.456 . 0 0 "[ ]" 6
152 1 30 ASN HB3 1 31 THR H 4.500 . 5.000 4.314 4.314 4.314 . 0 0 "[ ]" 6
153 1 30 ASN HB2 1 31 THR H 4.500 . 5.000 4.515 4.515 4.515 . 0 0 "[ ]" 6
154 1 32 PRO QB 1 33 ASN H 3.000 . 4.500 2.779 2.779 2.779 . 0 0 "[ ]" 6
155 1 33 ASN QB 1 34 CYS H 3.000 . 4.500 2.922 2.922 2.922 . 0 0 "[ ]" 6
156 1 34 CYS HB2 1 35 ALA H 3.000 . 3.500 3.502 3.502 3.502 0.002 1 0 "[ ]" 6
157 1 34 CYS HB3 1 35 ALA H 2.400 . 2.900 1.983 1.983 1.983 . 0 0 "[ ]" 6
158 1 35 ALA MB 1 36 LEU H 2.400 . 3.400 1.974 1.974 1.974 . 0 0 "[ ]" 6
159 1 36 LEU QB 1 37 GLN H 3.000 . 4.500 3.702 3.702 3.702 . 0 0 "[ ]" 6
160 1 37 GLN QB 1 38 ILE H 3.000 . 4.500 3.580 3.580 3.580 . 0 0 "[ ]" 6
161 1 39 VAL HB 1 40 ALA H 3.000 . 3.500 2.234 2.234 2.234 . 0 0 "[ ]" 6
162 1 40 ALA MB 1 41 ARG H 2.400 . 3.400 2.023 2.023 2.023 . 0 0 "[ ]" 6
163 1 41 ARG QB 1 42 LEU H 3.000 . 4.500 3.901 3.901 3.901 . 0 0 "[ ]" 6
164 1 42 LEU HB3 1 43 LYS H 4.500 . 5.000 2.594 2.594 2.594 . 0 0 "[ ]" 6
165 1 42 LEU HB2 1 43 LYS H 3.000 . 3.500 3.558 3.558 3.558 0.058 1 0 "[ ]" 6
166 1 43 LYS QB 1 44 ASN H 3.000 . 4.500 2.349 2.349 2.349 . 0 0 "[ ]" 6
167 1 44 ASN HB3 1 45 ASN H 3.500 . 4.000 2.950 2.950 2.950 . 0 0 "[ ]" 6
168 1 44 ASN HB2 1 45 ASN H 3.500 . 4.000 3.796 3.796 3.796 . 0 0 "[ ]" 6
169 1 45 ASN HB3 1 46 ASN H 3.500 . 4.000 4.027 4.027 4.027 0.027 1 0 "[ ]" 6
170 1 45 ASN HB2 1 46 ASN H 3.500 . 4.000 2.860 2.860 2.860 . 0 0 "[ ]" 6
171 1 46 ASN HB3 1 47 ARG H 4.500 . 5.000 4.327 4.327 4.327 . 0 0 "[ ]" 6
172 1 46 ASN HB2 1 47 ARG H 4.500 . 5.000 4.491 4.491 4.491 . 0 0 "[ ]" 6
173 1 47 ARG QB 1 48 GLN H 3.000 . 4.500 2.306 2.306 2.306 . 0 0 "[ ]" 6
174 1 48 GLN HB3 1 49 VAL H 3.500 . 4.200 4.012 4.012 4.012 . 0 0 "[ ]" 6
175 1 48 GLN HB2 1 49 VAL H 3.500 . 4.200 4.199 4.199 4.199 . 0 0 "[ ]" 6
176 1 49 VAL HB 1 50 CYS H 2.400 . 2.900 2.539 2.539 2.539 . 0 0 "[ ]" 6
177 1 50 CYS HB3 1 51 ILE H 3.500 . 4.000 3.522 3.522 3.522 . 0 0 "[ ]" 6
178 1 50 CYS HB2 1 51 ILE H 4.500 . 5.000 4.271 4.271 4.271 . 0 0 "[ ]" 6
179 1 51 ILE HB 1 52 ASP H 3.500 . 4.000 3.650 3.650 3.650 . 0 0 "[ ]" 6
180 1 53 PRO QB 1 54 LYS H 3.500 . 5.000 3.421 3.421 3.421 . 0 0 "[ ]" 6
181 1 56 LYS QB 1 57 TRP H 3.000 . 4.500 2.722 2.722 2.722 . 0 0 "[ ]" 6
182 1 57 TRP HB3 1 58 ILE H 4.500 . 5.000 4.126 4.126 4.126 . 0 0 "[ ]" 6
183 1 58 ILE HB 1 59 GLN H 3.000 . 3.500 3.334 3.334 3.334 . 0 0 "[ ]" 6
184 1 59 GLN QB 1 60 GLU H 3.000 . 4.500 3.552 3.552 3.552 . 0 0 "[ ]" 6
185 1 60 GLU HB3 1 61 TYR H 3.000 . 3.500 3.419 3.419 3.419 . 0 0 "[ ]" 6
186 1 60 GLU HB2 1 61 TYR H 3.000 . 3.500 2.878 2.878 2.878 . 0 0 "[ ]" 6
187 1 61 TYR QB 1 62 LEU H 3.000 . 4.500 2.560 2.560 2.560 . 0 0 "[ ]" 6
188 1 62 LEU HB3 1 63 GLU H 3.000 . 3.500 3.028 3.028 3.028 . 0 0 "[ ]" 6
189 1 62 LEU HB2 1 63 GLU H 3.000 . 3.500 3.602 3.602 3.602 0.102 1 0 "[ ]" 6
190 1 64 LYS QB 1 65 ALA H 3.000 . 4.500 3.538 3.538 3.538 . 0 0 "[ ]" 6
191 1 65 ALA MB 1 66 LEU H 3.000 . 4.500 2.563 2.563 2.563 . 0 0 "[ ]" 6
192 1 20 ARG QG 1 21 ALA H 4.000 2.300 5.500 4.187 4.187 4.187 . 0 0 "[ ]" 6
193 1 23 VAL MG1 1 24 LYS H 3.000 . 4.500 2.431 2.431 2.431 . 0 0 "[ ]" 6
194 1 23 VAL MG2 1 24 LYS H 4.500 . 6.000 4.066 4.066 4.066 . 0 0 "[ ]" 6
195 1 28 ILE MG 1 29 LEU H 3.000 . 4.000 2.040 2.040 2.040 . 0 0 "[ ]" 6
196 1 38 ILE MG 1 39 VAL H 2.400 . 3.400 2.714 2.714 2.714 . 0 0 "[ ]" 6
197 1 39 VAL MG2 1 40 ALA H 3.500 . 4.000 3.284 3.284 3.284 . 0 0 "[ ]" 6
198 1 48 GLN HG3 1 49 VAL H 3.500 . 4.000 3.255 3.255 3.255 . 0 0 "[ ]" 6
199 1 48 GLN HG2 1 49 VAL H 3.500 . 4.000 2.350 2.350 2.350 . 0 0 "[ ]" 6
200 1 49 VAL MG1 1 50 CYS H 3.500 . 4.500 3.534 3.534 3.534 . 0 0 "[ ]" 6
201 1 49 VAL MG2 1 50 CYS H 3.500 . 4.500 3.709 3.709 3.709 . 0 0 "[ ]" 6
202 1 51 ILE MG 1 52 ASP H 2.400 . 3.400 2.004 2.004 2.004 . 0 0 "[ ]" 6
203 1 59 GLN HG3 1 60 GLU H 3.500 . 4.000 1.989 1.989 1.989 . 0 0 "[ ]" 6
204 1 59 GLN HG2 1 60 GLU H 3.500 . 4.000 3.397 3.397 3.397 . 0 0 "[ ]" 6
205 1 10 PRO QD 1 11 CYS H 3.500 . 5.000 2.077 2.077 2.077 . 0 0 "[ ]" 6
206 1 26 LEU MD1 1 27 LYS H 4.500 . 6.000 4.527 4.527 4.527 . 0 0 "[ ]" 6
207 1 26 LEU MD2 1 27 LYS H 3.500 . 5.000 2.489 2.489 2.489 . 0 0 "[ ]" 6
208 1 41 ARG QD 1 42 LEU H 3.500 . 5.000 3.930 3.930 3.930 . 0 0 "[ ]" 6
209 1 55 LEU MD1 1 56 LYS H 3.500 . 5.000 4.196 4.196 4.196 . 0 0 "[ ]" 6
210 1 9 CYS HB3 1 10 PRO QD 3.500 . 5.000 2.951 2.951 2.951 . 0 0 "[ ]" 6
211 1 9 CYS HB2 1 10 PRO QD 3.500 . 5.000 4.111 4.111 4.111 . 0 0 "[ ]" 6
212 1 9 CYS HA 1 10 PRO QG 4.000 . 5.500 3.918 3.918 3.918 . 0 0 "[ ]" 6
213 1 19 ALA HA 1 20 ARG HB2 5.000 . 5.500 4.378 4.378 4.378 . 0 0 "[ ]" 6
214 1 31 THR HB 1 32 PRO HD3 4.500 . 5.000 4.318 4.318 4.318 . 0 0 "[ ]" 6
215 1 31 THR HB 1 32 PRO HD2 3.500 . 4.000 3.670 3.670 3.670 . 0 0 "[ ]" 6
216 1 38 ILE HA 1 39 VAL QG 4.500 . 7.000 3.308 3.308 3.308 . 0 0 "[ ]" 6
217 1 48 GLN HA 1 49 VAL MG1 4.500 . 6.000 3.790 3.790 3.790 . 0 0 "[ ]" 6
218 1 48 GLN HA 1 49 VAL MG2 4.500 . 6.000 3.362 3.362 3.362 . 0 0 "[ ]" 6
219 1 56 LYS QB 1 57 TRP HD1 4.500 . 6.000 3.560 3.560 3.560 . 0 0 "[ ]" 6
220 1 9 CYS H 1 10 PRO QD 3.500 . 5.000 4.322 4.322 4.322 . 0 0 "[ ]" 6
221 1 22 ASN H 1 23 VAL QG 5.000 . 7.500 3.638 3.638 3.638 . 0 0 "[ ]" 6
222 1 43 LYS H 1 44 ASN HB3 5.500 . 6.000 4.820 4.820 4.820 . 0 0 "[ ]" 6
223 1 43 LYS H 1 44 ASN HB2 5.500 . 6.000 4.424 4.424 4.424 . 0 0 "[ ]" 6
224 1 46 ASN H 1 47 ARG QB 5.000 . 6.500 4.414 4.414 4.414 . 0 0 "[ ]" 6
225 1 53 PRO HD2 1 54 LYS H 3.500 2.300 4.000 2.482 2.482 2.482 . 0 0 "[ ]" 6
226 1 53 PRO HD3 1 54 LYS H 3.500 . 4.000 3.771 3.771 3.771 . 0 0 "[ ]" 6
227 1 57 TRP HE3 1 58 ILE H 5.000 . 5.500 4.308 4.308 4.308 . 0 0 "[ ]" 6
228 1 56 LYS H 1 57 TRP HD1 3.500 . 4.000 3.592 3.592 3.592 . 0 0 "[ ]" 6
229 1 57 TRP HD1 1 58 ILE H 3.500 . 4.000 3.664 3.664 3.664 . 0 0 "[ ]" 6
230 1 57 TRP HE1 1 58 ILE QG 3.500 . 5.000 3.376 3.376 3.376 . 0 0 "[ ]" 6
231 1 57 TRP HZ2 1 58 ILE MD 4.500 . 5.500 2.846 2.846 2.846 . 0 0 "[ ]" 6
232 1 57 TRP HZ3 1 58 ILE MD 3.500 . 5.000 3.540 3.540 3.540 . 0 0 "[ ]" 6
233 1 57 TRP HZ3 1 58 ILE QG 4.500 . 6.000 2.957 2.957 2.957 . 0 0 "[ ]" 6
234 1 57 TRP HH2 1 58 ILE MD 3.500 . 5.000 2.544 2.544 2.544 . 0 0 "[ ]" 6
235 1 57 TRP HE3 1 58 ILE HG13 3.500 . 4.000 4.043 4.043 4.043 0.043 1 0 "[ ]" 6
236 1 57 TRP HE3 1 58 ILE HG12 3.500 . 4.000 3.082 3.082 3.082 . 0 0 "[ ]" 6
237 1 57 TRP HE3 1 58 ILE MD 4.500 . 6.000 4.448 4.448 4.448 . 0 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 71
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 0.767
_Distance_constraint_stats_list.Viol_max 0.149
_Distance_constraint_stats_list.Viol_rms 0.0315
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0108
_Distance_constraint_stats_list.Viol_average_violations_only 0.0697
_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 9 CYS 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.056 0.056 1 0 "[ ]"
1 13 PHE 0.056 0.056 1 0 "[ ]"
1 19 ALA 0.000 0.000 . 0 "[ ]"
1 20 ARG 0.000 0.000 . 0 "[ ]"
1 21 ALA 0.002 0.002 1 0 "[ ]"
1 22 ASN 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.002 0.002 1 0 "[ ]"
1 25 HIS 0.000 0.000 . 0 "[ ]"
1 26 LEU 0.000 0.000 . 0 "[ ]"
1 31 THR 0.000 0.000 . 0 "[ ]"
1 32 PRO 0.028 0.028 1 0 "[ ]"
1 34 CYS 0.028 0.028 1 0 "[ ]"
1 37 GLN 0.000 0.000 . 0 "[ ]"
1 41 ARG 0.000 0.000 . 0 "[ ]"
1 42 LEU 0.053 0.053 1 0 "[ ]"
1 43 LYS 0.000 0.000 . 0 "[ ]"
1 44 ASN 0.000 0.000 . 0 "[ ]"
1 45 ASN 0.053 0.053 1 0 "[ ]"
1 46 ASN 0.000 0.000 . 0 "[ ]"
1 47 ARG 0.000 0.000 . 0 "[ ]"
1 52 ASP 0.000 0.000 . 0 "[ ]"
1 53 PRO 0.000 0.000 . 0 "[ ]"
1 55 LEU 0.133 0.133 1 0 "[ ]"
1 56 LYS 0.149 0.149 1 0 "[ ]"
1 57 TRP 0.237 0.133 1 0 "[ ]"
1 58 ILE 0.000 0.000 . 0 "[ ]"
1 59 GLN 0.255 0.149 1 0 "[ ]"
1 60 GLU 0.104 0.104 1 0 "[ ]"
1 61 TYR 0.130 0.075 1 0 "[ ]"
1 62 LEU 0.105 0.105 1 0 "[ ]"
1 63 GLU 0.075 0.075 1 0 "[ ]"
1 64 LYS 0.061 0.055 1 0 "[ ]"
1 65 ALA 0.000 0.000 . 0 "[ ]"
1 66 LEU 0.006 0.006 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 9 CYS HA 1 11 CYS H 4.500 . 5.000 3.943 3.943 3.943 . 0 0 "[ ]" 7
2 1 11 CYS HA 1 13 PHE H 3.500 . 4.000 4.056 4.056 4.056 0.056 1 0 "[ ]" 7
3 1 20 ARG HA 1 22 ASN H 4.500 . 5.000 4.871 4.871 4.871 . 0 0 "[ ]" 7
4 1 21 ALA HA 1 23 VAL H 3.500 . 4.000 4.002 4.002 4.002 0.002 1 0 "[ ]" 7
5 1 23 VAL HA 1 25 HIS H 4.500 . 5.000 4.322 4.322 4.322 . 0 0 "[ ]" 7
6 1 32 PRO HA 1 34 CYS H 3.500 . 4.000 4.028 4.028 4.028 0.028 1 0 "[ ]" 7
7 1 42 LEU HA 1 44 ASN H 4.500 . 5.000 4.628 4.628 4.628 . 0 0 "[ ]" 7
8 1 43 LYS HA 1 45 ASN H 3.500 . 4.000 3.978 3.978 3.978 . 0 0 "[ ]" 7
9 1 56 LYS HA 1 58 ILE H 4.500 . 5.000 4.402 4.402 4.402 . 0 0 "[ ]" 7
10 1 58 ILE HA 1 60 GLU H 4.500 . 5.000 3.849 3.849 3.849 . 0 0 "[ ]" 7
11 1 59 GLN HA 1 61 TYR H 4.500 . 5.000 4.331 4.331 4.331 . 0 0 "[ ]" 7
12 1 61 TYR HA 1 63 GLU H 3.500 . 4.000 4.075 4.075 4.075 0.075 1 0 "[ ]" 7
13 1 20 ARG HA 1 23 VAL H 3.500 . 4.000 3.356 3.356 3.356 . 0 0 "[ ]" 7
14 1 55 LEU HA 1 58 ILE H 4.500 . 5.000 4.500 4.500 4.500 . 0 0 "[ ]" 7
15 1 56 LYS HA 1 59 GLN H 3.000 . 3.500 3.649 3.649 3.649 0.149 1 0 "[ ]" 7
16 1 57 TRP HA 1 60 GLU H 3.000 . 3.500 3.604 3.604 3.604 0.104 1 0 "[ ]" 7
17 1 58 ILE HA 1 61 TYR H 3.000 . 3.500 2.860 2.860 2.860 . 0 0 "[ ]" 7
18 1 59 GLN HA 1 62 LEU H 3.000 . 3.500 3.605 3.605 3.605 0.105 1 0 "[ ]" 7
19 1 60 GLU HA 1 63 GLU H 3.000 . 3.500 3.477 3.477 3.477 . 0 0 "[ ]" 7
20 1 61 TYR HA 1 64 LYS H 3.000 . 3.500 3.555 3.555 3.555 0.055 1 0 "[ ]" 7
21 1 62 LEU HA 1 65 ALA H 3.000 . 3.500 3.460 3.460 3.460 . 0 0 "[ ]" 7
22 1 58 ILE HA 1 62 LEU H 4.500 . 5.000 3.424 3.424 3.424 . 0 0 "[ ]" 7
23 1 59 GLN HA 1 63 GLU H 4.000 . 4.500 4.059 4.059 4.059 . 0 0 "[ ]" 7
24 1 21 ALA H 1 23 VAL H 3.500 . 4.000 3.687 3.687 3.687 . 0 0 "[ ]" 7
25 1 62 LEU H 1 64 LYS H 4.500 . 5.000 4.452 4.452 4.452 . 0 0 "[ ]" 7
26 1 64 LYS H 1 66 LEU H 3.500 . 4.000 4.006 4.006 4.006 0.006 1 0 "[ ]" 7
27 1 9 CYS HB3 1 11 CYS H 3.500 . 4.000 3.045 3.045 3.045 . 0 0 "[ ]" 7
28 1 21 ALA MB 1 23 VAL H 4.500 . 6.000 4.010 4.010 4.010 . 0 0 "[ ]" 7
29 1 19 ALA H 1 22 ASN HB3 4.500 . 5.000 4.846 4.846 4.846 . 0 0 "[ ]" 7
30 1 19 ALA H 1 22 ASN HB2 4.500 . 5.000 4.908 4.908 4.908 . 0 0 "[ ]" 7
31 1 55 LEU MD1 1 58 ILE H 3.500 . 5.000 3.753 3.753 3.753 . 0 0 "[ ]" 7
32 1 55 LEU MD2 1 58 ILE H 3.500 . 5.000 4.011 4.011 4.011 . 0 0 "[ ]" 7
33 1 55 LEU H 1 58 ILE MG 3.500 . 4.500 3.673 3.673 3.673 . 0 0 "[ ]" 7
34 1 20 ARG HA 1 23 VAL HB 3.000 . 3.500 2.270 2.270 2.270 . 0 0 "[ ]" 7
35 1 56 LYS HA 1 59 GLN QB 3.000 . 4.500 3.641 3.641 3.641 . 0 0 "[ ]" 7
36 1 62 LEU HA 1 65 ALA MB 3.000 . 4.000 2.301 2.301 2.301 . 0 0 "[ ]" 7
37 1 20 ARG HA 1 23 VAL MG2 3.500 . 4.500 1.966 1.966 1.966 . 0 0 "[ ]" 7
38 1 56 LYS HA 1 59 GLN HG3 3.500 . 4.000 3.556 3.556 3.556 . 0 0 "[ ]" 7
39 1 56 LYS HA 1 59 GLN HG2 3.500 . 4.500 1.993 1.993 1.993 . 0 0 "[ ]" 7
40 1 59 GLN HA 1 62 LEU HB2 3.000 . 4.000 3.306 3.306 3.306 . 0 0 "[ ]" 7
41 1 53 PRO HA 1 58 ILE MG 2.400 . 3.400 2.513 2.513 2.513 . 0 0 "[ ]" 7
42 1 53 PRO HA 1 58 ILE MD 3.500 . 5.000 3.957 3.957 3.957 . 0 0 "[ ]" 7
43 1 23 VAL MG1 1 25 HIS H 3.000 . 3.500 2.643 2.643 2.643 . 0 0 "[ ]" 7
44 1 23 VAL MG1 1 26 LEU MD2 3.000 . 4.500 2.607 2.607 2.607 . 0 0 "[ ]" 7
45 1 31 THR HB 1 34 CYS HB3 3.500 . 4.000 3.440 3.440 3.440 . 0 0 "[ ]" 7
46 1 31 THR HB 1 34 CYS HB2 3.500 . 4.000 2.384 2.384 2.384 . 0 0 "[ ]" 7
47 1 34 CYS HB3 1 37 GLN HE21 3.500 . 4.000 2.105 2.105 2.105 . 0 0 "[ ]" 7
48 1 34 CYS HB2 1 37 GLN HE21 3.500 . 4.000 2.552 2.552 2.552 . 0 0 "[ ]" 7
49 1 34 CYS HB3 1 37 GLN HE22 3.500 . 4.000 2.377 2.377 2.377 . 0 0 "[ ]" 7
50 1 34 CYS HB2 1 37 GLN HE22 3.500 . 4.000 2.045 2.045 2.045 . 0 0 "[ ]" 7
51 1 45 ASN QB 1 47 ARG H 4.500 . 6.000 3.116 3.116 3.116 . 0 0 "[ ]" 7
52 1 42 LEU HB2 1 45 ASN HD21 4.500 . 5.000 3.133 3.133 3.133 . 0 0 "[ ]" 7
53 1 42 LEU QD 1 45 ASN HD21 3.500 . 6.000 1.826 1.826 1.826 . 0 0 "[ ]" 7
54 1 42 LEU HB2 1 45 ASN HD22 3.500 . 4.000 4.053 4.053 4.053 0.053 1 0 "[ ]" 7
55 1 42 LEU QD 1 45 ASN HD22 3.500 . 6.000 2.236 2.236 2.236 . 0 0 "[ ]" 7
56 1 41 ARG QG 1 46 ASN HA 3.500 . 5.000 3.697 3.697 3.697 . 0 0 "[ ]" 7
57 1 52 ASP H 1 55 LEU QD 3.500 . 6.000 2.372 2.372 2.372 . 0 0 "[ ]" 7
58 1 52 ASP HB3 1 55 LEU HG 2.400 . 2.900 2.389 2.389 2.389 . 0 0 "[ ]" 7
59 1 52 ASP HB3 1 55 LEU MD1 3.500 . 5.000 3.463 3.463 3.463 . 0 0 "[ ]" 7
60 1 52 ASP HB2 1 55 LEU MD1 3.500 . 5.000 3.182 3.182 3.182 . 0 0 "[ ]" 7
61 1 52 ASP HB3 1 55 LEU MD2 3.500 . 5.000 3.902 3.902 3.902 . 0 0 "[ ]" 7
62 1 52 ASP HB2 1 55 LEU MD2 3.500 . 5.000 4.200 4.200 4.200 . 0 0 "[ ]" 7
63 1 58 ILE MG 1 59 GLN HA 3.500 . 5.000 3.421 3.421 3.421 . 0 0 "[ ]" 7
64 1 55 LEU QD 1 57 TRP HD1 3.500 . 6.000 2.823 2.823 2.823 . 0 0 "[ ]" 7
65 1 55 LEU HA 1 57 TRP HD1 4.500 . 5.000 5.133 5.133 5.133 0.133 1 0 "[ ]" 7
66 1 55 LEU MD1 1 57 TRP HZ2 3.500 . 5.500 2.987 2.987 2.987 . 0 0 "[ ]" 7
67 1 55 LEU MD1 1 57 TRP HE1 3.000 . 4.500 1.920 1.920 1.920 . 0 0 "[ ]" 7
68 1 55 LEU MD2 1 57 TRP HE1 3.000 . 4.500 2.982 2.982 2.982 . 0 0 "[ ]" 7
69 1 58 ILE MD 1 61 TYR QB 4.500 . 5.500 3.961 3.961 3.961 . 0 0 "[ ]" 7
70 1 58 ILE MG 1 62 LEU HB2 3.500 . 4.500 2.430 2.430 2.430 . 0 0 "[ ]" 7
71 1 58 ILE MD 1 62 LEU HB2 4.500 . 6.000 4.881 4.881 4.881 . 0 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 34
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.444
_Distance_constraint_stats_list.Viol_max 0.120
_Distance_constraint_stats_list.Viol_rms 0.0299
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0131
_Distance_constraint_stats_list.Viol_average_violations_only 0.0555
_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 19 ALA 0.000 0.000 . 0 "[ ]"
1 22 ASN 0.000 0.000 . 0 "[ ]"
1 23 VAL 0.000 0.000 . 0 "[ ]"
1 25 HIS 0.056 0.056 1 0 "[ ]"
1 27 LYS 0.000 0.000 . 0 "[ ]"
1 29 LEU 0.014 0.014 1 0 "[ ]"
1 37 GLN 0.014 0.014 1 0 "[ ]"
1 38 ILE 0.077 0.077 1 0 "[ ]"
1 39 VAL 0.000 0.000 . 0 "[ ]"
1 40 ALA 0.000 0.000 . 0 "[ ]"
1 41 ARG 0.056 0.056 1 0 "[ ]"
1 42 LEU 0.094 0.094 1 0 "[ ]"
1 43 LYS 0.000 0.000 . 0 "[ ]"
1 47 ARG 0.094 0.094 1 0 "[ ]"
1 49 VAL 0.000 0.000 . 0 "[ ]"
1 51 ILE 0.077 0.077 1 0 "[ ]"
1 52 ASP 0.024 0.024 1 0 "[ ]"
1 55 LEU 0.024 0.024 1 0 "[ ]"
1 57 TRP 0.025 0.025 1 0 "[ ]"
1 58 ILE 0.120 0.120 1 0 "[ ]"
1 59 GLN 0.034 0.034 1 0 "[ ]"
1 61 TYR 0.025 0.025 1 0 "[ ]"
1 62 LEU 0.120 0.120 1 0 "[ ]"
1 63 GLU 0.034 0.034 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 19 ALA O 1 23 VAL H 2.200 . 2.700 2.256 2.256 2.256 . 0 0 "[ ]" 8
2 1 19 ALA O 1 23 VAL N 3.300 . 3.800 2.959 2.959 2.959 . 0 0 "[ ]" 8
3 1 22 ASN O 1 43 LYS H 2.200 . 2.700 1.736 1.736 1.736 . 0 0 "[ ]" 8
4 1 22 ASN O 1 43 LYS N 3.300 . 3.800 2.646 2.646 2.646 . 0 0 "[ ]" 8
5 1 25 HIS O 1 41 ARG H 2.200 . 2.400 2.331 2.331 2.331 . 0 0 "[ ]" 8
6 1 25 HIS O 1 41 ARG N 3.300 . 3.500 3.166 3.166 3.166 . 0 0 "[ ]" 8
7 1 27 LYS O 1 39 VAL H 2.200 . 2.400 1.805 1.805 1.805 . 0 0 "[ ]" 8
8 1 27 LYS O 1 39 VAL N 3.300 . 3.500 2.580 2.580 2.580 . 0 0 "[ ]" 8
9 1 29 LEU H 1 37 GLN O 2.200 . 2.400 2.414 2.414 2.414 0.014 1 0 "[ ]" 8
10 1 29 LEU N 1 37 GLN O 3.300 . 3.500 3.299 3.299 3.299 . 0 0 "[ ]" 8
11 1 27 LYS H 1 39 VAL O 2.200 . 2.400 2.134 2.134 2.134 . 0 0 "[ ]" 8
12 1 27 LYS N 1 39 VAL O 3.300 . 3.500 3.091 3.091 3.091 . 0 0 "[ ]" 8
13 1 25 HIS H 1 41 ARG O 2.200 . 2.400 2.456 2.456 2.456 0.056 1 0 "[ ]" 8
14 1 25 HIS N 1 41 ARG O 3.300 . 3.500 3.373 3.373 3.373 . 0 0 "[ ]" 8
15 1 40 ALA O 1 49 VAL H 2.200 . 2.400 1.828 1.828 1.828 . 0 0 "[ ]" 8
16 1 40 ALA O 1 49 VAL N 3.300 . 3.500 2.730 2.730 2.730 . 0 0 "[ ]" 8
17 1 42 LEU O 1 47 ARG H 2.200 . 2.400 2.494 2.494 2.494 0.094 1 0 "[ ]" 8
18 1 42 LEU O 1 47 ARG N 3.300 . 3.500 3.321 3.321 3.321 . 0 0 "[ ]" 8
19 1 42 LEU H 1 47 ARG O 2.200 . 2.400 1.928 1.928 1.928 . 0 0 "[ ]" 8
20 1 42 LEU N 1 47 ARG O 3.300 . 3.500 2.722 2.722 2.722 . 0 0 "[ ]" 8
21 1 38 ILE O 1 51 ILE H 2.200 . 2.400 2.477 2.477 2.477 0.077 1 0 "[ ]" 8
22 1 38 ILE O 1 51 ILE N 3.300 . 3.500 3.260 3.260 3.260 . 0 0 "[ ]" 8
23 1 40 ALA H 1 49 VAL O 2.200 . 2.400 2.028 2.028 2.028 . 0 0 "[ ]" 8
24 1 40 ALA N 1 49 VAL O 3.300 . 3.500 2.574 2.574 2.574 . 0 0 "[ ]" 8
25 1 55 LEU O 1 59 GLN H 2.200 . 2.400 2.245 2.245 2.245 . 0 0 "[ ]" 8
26 1 55 LEU O 1 59 GLN N 3.300 . 3.500 2.934 2.934 2.934 . 0 0 "[ ]" 8
27 1 57 TRP O 1 61 TYR H 2.200 . 2.400 2.425 2.425 2.425 0.025 1 0 "[ ]" 8
28 1 57 TRP O 1 61 TYR N 3.300 . 3.500 3.301 3.301 3.301 . 0 0 "[ ]" 8
29 1 58 ILE O 1 62 LEU H 2.200 . 2.400 1.680 1.680 1.680 0.120 1 0 "[ ]" 8
30 1 58 ILE O 1 62 LEU N 3.300 . 3.500 2.642 2.642 2.642 . 0 0 "[ ]" 8
31 1 59 GLN O 1 63 GLU H 2.200 . 2.400 2.434 2.434 2.434 0.034 1 0 "[ ]" 8
32 1 59 GLN O 1 63 GLU N 3.300 . 3.500 3.158 3.158 3.158 . 0 0 "[ ]" 8
33 1 52 ASP O 1 55 LEU H 2.200 . 2.500 2.524 2.524 2.524 0.024 1 0 "[ ]" 8
34 1 52 ASP O 1 55 LEU N 3.300 2.800 3.600 3.429 3.429 3.429 . 0 0 "[ ]" 8
stop_
save_
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