NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481684 |
1ffm   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ffm
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 142
_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 1 SER 0.000 0.000 . 0 "[ ]"
1 2 ASP 0.000 0.000 . 0 "[ ]"
1 3 GLY 0.000 0.000 . 0 "[ ]"
1 5 GLN 0.000 0.000 . 0 "[ ]"
1 6 CYS 0.000 0.000 . 0 "[ ]"
1 9 SER 0.000 0.000 . 0 "[ ]"
1 10 PRO 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.000 0.000 . 0 "[ ]"
1 12 GLN 0.000 0.000 . 0 "[ ]"
1 13 ASN 0.000 0.000 . 0 "[ ]"
1 16 SER 0.000 0.000 . 0 "[ ]"
1 17 CYS 0.000 0.000 . 0 "[ ]"
1 18 LYS 0.000 0.000 . 0 "[ ]"
1 20 GLN 0.000 0.000 . 0 "[ ]"
1 21 LEU 0.000 0.000 . 0 "[ ]"
1 22 GLN 0.000 0.000 . 0 "[ ]"
1 23 SER 0.000 0.000 . 0 "[ ]"
1 24 TYR 0.000 0.000 . 0 "[ ]"
1 25 ILE 0.000 0.000 . 0 "[ ]"
1 26 CYS 0.000 0.000 . 0 "[ ]"
1 27 PHE 0.000 0.000 . 0 "[ ]"
1 28 CYS 0.000 0.000 . 0 "[ ]"
1 29 LEU 0.000 0.000 . 0 "[ ]"
1 31 ALA 0.000 0.000 . 0 "[ ]"
1 32 PHE 0.000 0.000 . 0 "[ ]"
1 33 GLU 0.000 0.000 . 0 "[ ]"
1 34 GLY 0.000 0.000 . 0 "[ ]"
1 35 ARG 0.000 0.000 . 0 "[ ]"
1 36 ASN 0.000 0.000 . 0 "[ ]"
1 38 GLU 0.000 0.000 . 0 "[ ]"
1 39 THR 0.000 0.000 . 0 "[ ]"
1 40 HIS 0.000 0.000 . 0 "[ ]"
1 41 LYS 0.000 0.000 . 0 "[ ]"
1 42 ASP 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 1 SER HA 1 1 SER QB 2.700 . 2.700 2.322 2.322 2.322 . 0 0 "[ ]" 1
2 1 1 SER HA 1 2 ASP QB 6.000 . 6.000 5.025 5.025 5.025 . 0 0 "[ ]" 1
3 1 2 ASP QB 1 3 GLY H 5.000 . 5.000 3.884 3.884 3.884 . 0 0 "[ ]" 1
4 1 2 ASP QB 1 21 LEU MD1 6.000 . 6.500 2.967 2.967 2.967 . 0 0 "[ ]" 1
5 1 2 ASP QB 1 21 LEU MD2 6.000 . 6.500 4.674 4.674 4.674 . 0 0 "[ ]" 1
6 1 5 GLN HA 1 5 GLN QB 2.700 . 2.700 2.400 2.400 2.400 . 0 0 "[ ]" 1
7 1 5 GLN HA 1 5 GLN QG 3.300 . 3.300 2.254 2.254 2.254 . 0 0 "[ ]" 1
8 1 5 GLN HA 1 24 TYR QD 5.000 . 5.000 4.463 4.463 4.463 . 0 0 "[ ]" 1
9 1 5 GLN HA 1 24 TYR QE 6.000 . 6.000 5.286 5.286 5.286 . 0 0 "[ ]" 1
10 1 5 GLN QB 1 6 CYS H 5.000 . 5.000 3.714 3.714 3.714 . 0 0 "[ ]" 1
11 1 5 GLN QB 1 23 SER HA 5.000 . 5.000 3.626 3.626 3.626 . 0 0 "[ ]" 1
12 1 5 GLN QB 1 24 TYR HB3 5.000 . 5.000 2.112 2.112 2.112 . 0 0 "[ ]" 1
13 1 5 GLN QB 1 24 TYR HB2 5.000 . 5.000 3.632 3.632 3.632 . 0 0 "[ ]" 1
14 1 5 GLN QB 1 24 TYR QD 5.000 . 5.000 1.890 1.890 1.890 . 0 0 "[ ]" 1
15 1 5 GLN QB 1 24 TYR QE 6.000 . 6.000 2.971 2.971 2.971 . 0 0 "[ ]" 1
16 1 5 GLN QG 1 23 SER HA 5.000 . 5.000 3.036 3.036 3.036 . 0 0 "[ ]" 1
17 1 5 GLN QG 1 24 TYR QD 5.000 . 5.000 2.806 2.806 2.806 . 0 0 "[ ]" 1
18 1 5 GLN QG 1 24 TYR QE 6.000 . 6.000 3.786 3.786 3.786 . 0 0 "[ ]" 1
19 1 5 GLN H 1 5 GLN QB 3.300 . 3.300 2.293 2.293 2.293 . 0 0 "[ ]" 1
20 1 6 CYS HA 1 10 PRO QD 5.000 . 5.000 2.316 2.316 2.316 . 0 0 "[ ]" 1
21 1 9 SER HA 1 9 SER QB 2.700 . 2.700 2.352 2.352 2.352 . 0 0 "[ ]" 1
22 1 9 SER HA 1 10 PRO QD 5.000 . 5.000 2.099 2.099 2.099 . 0 0 "[ ]" 1
23 1 9 SER QB 1 10 PRO QD 6.000 . 6.000 3.749 3.749 3.749 . 0 0 "[ ]" 1
24 1 9 SER QB 1 11 CYS H 6.000 . 6.000 3.871 3.871 3.871 . 0 0 "[ ]" 1
25 1 10 PRO HB2 1 24 TYR QD 6.000 . 6.000 4.777 4.777 4.777 . 0 0 "[ ]" 1
26 1 10 PRO HB3 1 24 TYR QD 6.000 . 6.000 5.345 5.345 5.345 . 0 0 "[ ]" 1
27 1 10 PRO HB2 1 24 TYR QE 6.000 . 6.000 3.064 3.064 3.064 . 0 0 "[ ]" 1
28 1 10 PRO HB3 1 24 TYR QE 6.000 . 6.000 4.119 4.119 4.119 . 0 0 "[ ]" 1
29 1 10 PRO HG3 1 24 TYR QD 5.000 . 5.000 3.814 3.814 3.814 . 0 0 "[ ]" 1
30 1 10 PRO HG2 1 24 TYR QD 5.000 . 5.000 3.323 3.323 3.323 . 0 0 "[ ]" 1
31 1 10 PRO HG3 1 24 TYR QE 5.000 . 5.000 3.414 3.414 3.414 . 0 0 "[ ]" 1
32 1 10 PRO HG2 1 24 TYR QE 5.000 . 5.000 2.632 2.632 2.632 . 0 0 "[ ]" 1
33 1 11 CYS HA 1 24 TYR QE 6.000 . 6.000 4.347 4.347 4.347 . 0 0 "[ ]" 1
34 1 11 CYS HB2 1 17 CYS QB 5.000 . 5.000 3.040 3.040 3.040 . 0 0 "[ ]" 1
35 1 12 GLN QB 1 13 ASN HD21 6.000 . 6.000 3.922 3.922 3.922 . 0 0 "[ ]" 1
36 1 12 GLN QB 1 13 ASN HD22 6.000 . 6.000 4.331 4.331 4.331 . 0 0 "[ ]" 1
37 1 12 GLN QB 1 13 ASN H 5.000 . 5.000 2.883 2.883 2.883 . 0 0 "[ ]" 1
38 1 12 GLN QB 1 38 GLU HA 5.000 . 5.000 2.892 2.892 2.892 . 0 0 "[ ]" 1
39 1 13 ASN HB3 1 32 PHE QD 6.000 . 6.000 2.590 2.590 2.590 . 0 0 "[ ]" 1
40 1 13 ASN HB3 1 32 PHE QE 6.000 . 6.000 2.103 2.103 2.103 . 0 0 "[ ]" 1
41 1 13 ASN HB2 1 32 PHE QD 6.000 . 6.000 2.979 2.979 2.979 . 0 0 "[ ]" 1
42 1 13 ASN HB2 1 32 PHE QE 6.000 . 6.000 3.582 3.582 3.582 . 0 0 "[ ]" 1
43 1 13 ASN HD21 1 32 PHE QD 5.000 . 5.000 2.258 2.258 2.258 . 0 0 "[ ]" 1
44 1 13 ASN HD21 1 32 PHE QE 5.000 . 5.000 3.334 3.334 3.334 . 0 0 "[ ]" 1
45 1 16 SER HA 1 17 CYS QB 5.000 . 5.000 4.034 4.034 4.034 . 0 0 "[ ]" 1
46 1 16 SER HB3 1 27 PHE QD 6.000 . 6.000 4.013 4.013 4.013 . 0 0 "[ ]" 1
47 1 16 SER HB2 1 27 PHE QD 5.000 . 5.000 3.971 3.971 3.971 . 0 0 "[ ]" 1
48 1 17 CYS HA 1 17 CYS QB 2.700 . 2.700 2.374 2.374 2.374 . 0 0 "[ ]" 1
49 1 17 CYS QB 1 18 LYS H 5.000 . 5.000 3.742 3.742 3.742 . 0 0 "[ ]" 1
50 1 17 CYS QB 1 26 CYS HA 5.000 . 5.000 4.464 4.464 4.464 . 0 0 "[ ]" 1
51 1 17 CYS H 1 17 CYS QB 2.700 . 2.700 2.211 2.211 2.211 . 0 0 "[ ]" 1
52 1 18 LYS HB2 1 27 PHE QD 6.000 . 6.000 2.086 2.086 2.086 . 0 0 "[ ]" 1
53 1 18 LYS HB3 1 27 PHE QD 6.000 . 6.000 3.359 3.359 3.359 . 0 0 "[ ]" 1
54 1 18 LYS HB3 1 27 PHE QE 5.000 . 5.000 2.456 2.456 2.456 . 0 0 "[ ]" 1
55 1 18 LYS HB2 1 27 PHE QE 5.000 . 5.000 2.693 2.693 2.693 . 0 0 "[ ]" 1
56 1 18 LYS QD 1 27 PHE QE 6.000 . 6.000 1.966 1.966 1.966 . 0 0 "[ ]" 1
57 1 18 LYS QD 1 27 PHE HZ 5.000 . 5.000 3.346 3.346 3.346 . 0 0 "[ ]" 1
58 1 18 LYS QG 1 27 PHE QE 6.000 . 6.000 3.504 3.504 3.504 . 0 0 "[ ]" 1
59 1 18 LYS QG 1 27 PHE HZ 6.000 . 6.000 5.346 5.346 5.346 . 0 0 "[ ]" 1
60 1 18 LYS H 1 24 TYR QD 6.000 . 6.000 3.813 3.813 3.813 . 0 0 "[ ]" 1
61 1 20 GLN HA 1 20 GLN QG 3.300 . 3.300 2.429 2.429 2.429 . 0 0 "[ ]" 1
62 1 20 GLN QG 1 24 TYR HA 5.000 . 5.000 3.468 3.468 3.468 . 0 0 "[ ]" 1
63 1 20 GLN QG 1 25 ILE HB 5.000 . 5.000 2.516 2.516 2.516 . 0 0 "[ ]" 1
64 1 20 GLN QG 1 25 ILE MD 6.000 . 6.500 3.013 3.013 3.013 . 0 0 "[ ]" 1
65 1 20 GLN QG 1 25 ILE HG13 6.000 . 6.000 4.826 4.826 4.826 . 0 0 "[ ]" 1
66 1 20 GLN QG 1 25 ILE HG12 6.000 . 6.000 4.296 4.296 4.296 . 0 0 "[ ]" 1
67 1 20 GLN QG 1 25 ILE MG 6.000 . 6.500 1.880 1.880 1.880 . 0 0 "[ ]" 1
68 1 20 GLN QG 1 25 ILE H 6.000 . 6.000 3.601 3.601 3.601 . 0 0 "[ ]" 1
69 1 20 GLN H 1 20 GLN QG 5.000 . 5.000 3.099 3.099 3.099 . 0 0 "[ ]" 1
70 1 22 GLN HA 1 22 GLN QG 3.300 . 3.300 2.179 2.179 2.179 . 0 0 "[ ]" 1
71 1 23 SER HA 1 24 TYR QD 5.000 . 5.000 3.195 3.195 3.195 . 0 0 "[ ]" 1
72 1 23 SER HA 1 24 TYR QE 6.000 . 6.000 4.773 4.773 4.773 . 0 0 "[ ]" 1
73 1 23 SER QB 1 24 TYR QD 6.000 . 6.000 3.341 3.341 3.341 . 0 0 "[ ]" 1
74 1 23 SER QB 1 24 TYR H 5.000 . 5.000 2.013 2.013 2.013 . 0 0 "[ ]" 1
75 1 24 TYR HB3 1 24 TYR QD 3.300 . 3.300 2.442 2.442 2.442 . 0 0 "[ ]" 1
76 1 24 TYR HB2 1 24 TYR QD 3.300 . 3.300 2.389 2.389 2.389 . 0 0 "[ ]" 1
77 1 24 TYR QD 1 25 ILE HA 5.000 . 5.000 3.456 3.456 3.456 . 0 0 "[ ]" 1
78 1 24 TYR QD 1 25 ILE H 5.000 . 5.000 2.607 2.607 2.607 . 0 0 "[ ]" 1
79 1 24 TYR QD 1 26 CYS HA 6.000 . 6.000 4.230 4.230 4.230 . 0 0 "[ ]" 1
80 1 24 TYR QD 1 26 CYS H 5.000 . 5.000 4.002 4.002 4.002 . 0 0 "[ ]" 1
81 1 24 TYR QD 1 36 ASN HD21 6.000 . 6.000 5.164 5.164 5.164 . 0 0 "[ ]" 1
82 1 24 TYR HB3 1 24 TYR QE 5.000 . 5.000 4.456 4.456 4.456 . 0 0 "[ ]" 1
83 1 24 TYR HB2 1 24 TYR QE 5.000 . 5.000 4.441 4.441 4.441 . 0 0 "[ ]" 1
84 1 24 TYR QE 1 25 ILE HA 6.000 . 6.000 4.585 4.585 4.585 . 0 0 "[ ]" 1
85 1 24 TYR QE 1 25 ILE H 6.000 . 6.000 4.873 4.873 4.873 . 0 0 "[ ]" 1
86 1 24 TYR QE 1 26 CYS HA 6.000 . 6.000 4.936 4.936 4.936 . 0 0 "[ ]" 1
87 1 24 TYR QE 1 26 CYS H 6.000 . 6.000 4.439 4.439 4.439 . 0 0 "[ ]" 1
88 1 24 TYR QE 1 36 ASN HA 6.000 . 6.000 4.225 4.225 4.225 . 0 0 "[ ]" 1
89 1 24 TYR H 1 24 TYR QD 5.000 . 5.000 2.352 2.352 2.352 . 0 0 "[ ]" 1
90 1 24 TYR H 1 24 TYR QE 5.000 . 5.000 3.799 3.799 3.799 . 0 0 "[ ]" 1
91 1 25 ILE MD 1 27 PHE QD 6.000 . 6.500 4.443 4.443 4.443 . 0 0 "[ ]" 1
92 1 25 ILE MD 1 27 PHE QE 6.000 . 6.500 3.334 3.334 3.334 . 0 0 "[ ]" 1
93 1 25 ILE MG 1 27 PHE QD 6.000 . 6.500 2.669 2.669 2.669 . 0 0 "[ ]" 1
94 1 25 ILE MG 1 27 PHE QE 6.000 . 6.500 1.853 1.853 1.853 . 0 0 "[ ]" 1
95 1 27 PHE HB2 1 27 PHE QE 5.000 . 5.000 4.432 4.432 4.432 . 0 0 "[ ]" 1
96 1 27 PHE H 1 27 PHE QD 5.000 . 5.000 2.655 2.655 2.655 . 0 0 "[ ]" 1
97 1 28 CYS HB3 1 32 PHE QD 6.000 . 6.000 4.004 4.004 4.004 . 0 0 "[ ]" 1
98 1 29 LEU QB 1 31 ALA H 5.000 . 5.000 2.499 2.499 2.499 . 0 0 "[ ]" 1
99 1 29 LEU QB 1 32 PHE QD 5.000 . 5.000 1.981 1.981 1.981 . 0 0 "[ ]" 1
100 1 29 LEU QB 1 32 PHE QE 6.000 . 6.000 3.066 3.066 3.066 . 0 0 "[ ]" 1
101 1 29 LEU QD 1 32 PHE QD 6.000 . 8.500 2.996 2.996 2.996 . 0 0 "[ ]" 1
102 1 29 LEU QD 1 32 PHE QE 6.000 . 8.500 2.352 2.352 2.352 . 0 0 "[ ]" 1
103 1 29 LEU HG 1 32 PHE QD 6.000 . 6.000 4.584 4.584 4.584 . 0 0 "[ ]" 1
104 1 29 LEU HG 1 32 PHE QE 6.000 . 6.000 5.066 5.066 5.066 . 0 0 "[ ]" 1
105 1 29 LEU H 1 32 PHE QD 5.000 . 5.000 3.531 3.531 3.531 . 0 0 "[ ]" 1
106 1 31 ALA MB 1 32 PHE QD 6.000 . 6.500 2.493 2.493 2.493 . 0 0 "[ ]" 1
107 1 31 ALA MB 1 32 PHE QE 6.000 . 6.500 2.830 2.830 2.830 . 0 0 "[ ]" 1
108 1 31 ALA H 1 32 PHE QD 5.000 . 5.000 2.884 2.884 2.884 . 0 0 "[ ]" 1
109 1 32 PHE HA 1 33 GLU QB 5.000 . 5.000 3.781 3.781 3.781 . 0 0 "[ ]" 1
110 1 32 PHE HB2 1 32 PHE QD 3.300 . 3.300 2.521 2.521 2.521 . 0 0 "[ ]" 1
111 1 32 PHE QD 1 33 GLU H 6.000 . 6.000 3.774 3.774 3.774 . 0 0 "[ ]" 1
112 1 32 PHE QD 1 39 THR H 5.000 . 5.000 3.966 3.966 3.966 . 0 0 "[ ]" 1
113 1 32 PHE QD 1 40 HIS HA 5.000 . 5.000 3.460 3.460 3.460 . 0 0 "[ ]" 1
114 1 32 PHE QD 1 40 HIS QB 6.000 . 6.000 4.525 4.525 4.525 . 0 0 "[ ]" 1
115 1 32 PHE QD 1 40 HIS H 6.000 . 6.000 4.766 4.766 4.766 . 0 0 "[ ]" 1
116 1 32 PHE QD 1 41 LYS H 5.000 . 5.000 4.397 4.397 4.397 . 0 0 "[ ]" 1
117 1 32 PHE HB3 1 32 PHE QE 5.000 . 5.000 4.423 4.423 4.423 . 0 0 "[ ]" 1
118 1 32 PHE HB2 1 32 PHE QE 5.000 . 5.000 4.473 4.473 4.473 . 0 0 "[ ]" 1
119 1 32 PHE QE 1 40 HIS HA 5.000 . 5.000 3.967 3.967 3.967 . 0 0 "[ ]" 1
120 1 32 PHE QE 1 40 HIS QB 6.000 . 6.000 4.042 4.042 4.042 . 0 0 "[ ]" 1
121 1 32 PHE H 1 32 PHE QD 5.000 . 5.000 2.741 2.741 2.741 . 0 0 "[ ]" 1
122 1 32 PHE H 1 32 PHE QE 6.000 . 6.000 5.016 5.016 5.016 . 0 0 "[ ]" 1
123 1 32 PHE HZ 1 40 HIS QB 6.000 . 6.000 5.079 5.079 5.079 . 0 0 "[ ]" 1
124 1 33 GLU QB 1 34 GLY H 3.300 . 3.300 2.940 2.940 2.940 . 0 0 "[ ]" 1
125 1 33 GLU QB 1 39 THR HB 5.000 . 5.000 2.198 2.198 2.198 . 0 0 "[ ]" 1
126 1 33 GLU QB 1 39 THR MG 6.000 . 6.500 2.513 2.513 2.513 . 0 0 "[ ]" 1
127 1 33 GLU QB 1 41 LYS HA 5.000 . 5.000 4.455 4.455 4.455 . 0 0 "[ ]" 1
128 1 33 GLU QB 1 41 LYS HB3 5.000 . 5.000 4.416 4.416 4.416 . 0 0 "[ ]" 1
129 1 33 GLU QB 1 41 LYS HB2 5.000 . 5.000 4.313 4.313 4.313 . 0 0 "[ ]" 1
130 1 33 GLU QB 1 41 LYS QE 5.000 . 5.000 3.047 3.047 3.047 . 0 0 "[ ]" 1
131 1 33 GLU QB 1 41 LYS QG 5.000 . 6.000 2.029 2.029 2.029 . 0 0 "[ ]" 1
132 1 33 GLU QG 1 34 GLY H 3.300 . 3.300 2.075 2.075 2.075 . 0 0 "[ ]" 1
133 1 33 GLU QG 1 39 THR MG 6.000 . 6.500 4.093 4.093 4.093 . 0 0 "[ ]" 1
134 1 35 ARG HA 1 35 ARG QD 5.000 . 5.000 2.413 2.413 2.413 . 0 0 "[ ]" 1
135 1 35 ARG QG 1 36 ASN HD22 6.000 . 6.000 4.753 4.753 4.753 . 0 0 "[ ]" 1
136 1 39 THR HA 1 40 HIS QB 6.000 . 6.000 4.141 4.141 4.141 . 0 0 "[ ]" 1
137 1 39 THR MG 1 40 HIS QB 6.000 . 6.500 4.530 4.530 4.530 . 0 0 "[ ]" 1
138 1 40 HIS QB 1 42 ASP H 6.000 . 6.000 3.781 3.781 3.781 . 0 0 "[ ]" 1
139 1 40 HIS H 1 40 HIS QB 3.300 . 3.300 2.026 2.026 2.026 . 0 0 "[ ]" 1
140 1 41 LYS HB3 1 41 LYS QE 5.000 . 5.000 2.004 2.004 2.004 . 0 0 "[ ]" 1
141 1 41 LYS HB2 1 41 LYS QE 5.000 . 5.000 3.279 3.279 3.279 . 0 0 "[ ]" 1
142 1 41 LYS H 1 41 LYS QD 6.000 . 6.000 3.876 3.876 3.876 . 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 268
_Distance_constraint_stats_list.Viol_count 12
_Distance_constraint_stats_list.Viol_total 0.072
_Distance_constraint_stats_list.Viol_max 0.016
_Distance_constraint_stats_list.Viol_rms 0.0016
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0060
_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 1 SER 0.000 0.000 . 0 "[ ]"
1 4 ASP 0.000 0.000 . 0 "[ ]"
1 5 GLN 0.000 0.000 . 0 "[ ]"
1 6 CYS 0.027 0.016 1 0 "[ ]"
1 7 ALA 0.011 0.011 1 0 "[ ]"
1 8 SER 0.001 0.001 1 0 "[ ]"
1 9 SER 0.001 0.001 1 0 "[ ]"
1 10 PRO 0.000 0.000 . 0 "[ ]"
1 11 CYS 0.000 0.000 . 0 "[ ]"
1 12 GLN 0.000 0.000 . 0 "[ ]"
1 13 ASN 0.000 0.000 . 0 "[ ]"
1 14 GLY 0.000 0.000 . 0 "[ ]"
1 15 GLY 0.000 0.000 . 0 "[ ]"
1 16 SER 0.009 0.009 1 0 "[ ]"
1 17 CYS 0.000 0.000 . 0 "[ ]"
1 18 LYS 0.000 0.000 . 0 "[ ]"
1 19 ASP 0.016 0.016 1 0 "[ ]"
1 20 GLN 0.000 0.000 . 0 "[ ]"
1 21 LEU 0.000 0.000 . 0 "[ ]"
1 23 SER 0.000 0.000 . 0 "[ ]"
1 24 TYR 0.009 0.009 1 0 "[ ]"
1 25 ILE 0.009 0.009 1 0 "[ ]"
1 26 CYS 0.000 0.000 . 0 "[ ]"
1 27 PHE 0.009 0.009 1 0 "[ ]"
1 28 CYS 0.008 0.008 1 0 "[ ]"
1 29 LEU 0.008 0.008 1 0 "[ ]"
1 30 PRO 0.000 0.000 . 0 "[ ]"
1 31 ALA 0.000 0.000 . 0 "[ ]"
1 32 PHE 0.009 0.005 1 0 "[ ]"
1 33 GLU 0.000 0.000 . 0 "[ ]"
1 34 GLY 0.000 0.000 . 0 "[ ]"
1 35 ARG 0.000 0.000 . 0 "[ ]"
1 36 ASN 0.009 0.006 1 0 "[ ]"
1 37 CYS 0.011 0.006 1 0 "[ ]"
1 38 GLU 0.003 0.003 1 0 "[ ]"
1 39 THR 0.001 0.001 1 0 "[ ]"
1 40 HIS 0.004 0.003 1 0 "[ ]"
1 41 LYS 0.000 0.000 . 0 "[ ]"
1 42 ASP 0.000 0.000 . 0 "[ ]"
1 43 ASP 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 1 SER HA 1 1 SER HG 2.700 . 3.700 3.367 3.367 3.367 . 0 0 "[ ]" 2
2 1 4 ASP HB2 1 5 GLN H 5.000 . 5.000 4.591 4.591 4.591 . 0 0 "[ ]" 2
3 1 4 ASP HB3 1 5 GLN H 5.000 . 5.000 4.061 4.061 4.061 . 0 0 "[ ]" 2
4 1 4 ASP HB3 1 7 ALA MB 5.000 . 5.500 3.622 3.622 3.622 . 0 0 "[ ]" 2
5 1 4 ASP HB2 1 7 ALA MB 5.000 . 5.500 4.471 4.471 4.471 . 0 0 "[ ]" 2
6 1 5 GLN HA 1 5 GLN HE21 6.000 . 6.000 4.594 4.594 4.594 . 0 0 "[ ]" 2
7 1 5 GLN HA 1 5 GLN HE22 6.000 . 6.000 5.266 5.266 5.266 . 0 0 "[ ]" 2
8 1 5 GLN HA 1 24 TYR HB3 5.000 . 5.000 4.917 4.917 4.917 . 0 0 "[ ]" 2
9 1 5 GLN HE21 1 23 SER HA 6.000 . 6.000 2.390 2.390 2.390 . 0 0 "[ ]" 2
10 1 5 GLN HE22 1 23 SER HA 6.000 . 6.000 3.271 3.271 3.271 . 0 0 "[ ]" 2
11 1 5 GLN H 1 6 CYS H 3.300 . 3.300 2.815 2.815 2.815 . 0 0 "[ ]" 2
12 1 6 CYS HA 1 8 SER H 5.000 . 5.000 4.196 4.196 4.196 . 0 0 "[ ]" 2
13 1 6 CYS HA 1 9 SER H 5.000 . 5.000 3.568 3.568 3.568 . 0 0 "[ ]" 2
14 1 6 CYS HA 1 10 PRO QG 5.000 . 6.000 3.201 3.201 3.201 . 0 0 "[ ]" 2
15 1 6 CYS HA 1 17 CYS HB3 6.000 . 6.000 4.913 4.913 4.913 . 0 0 "[ ]" 2
16 1 6 CYS HA 1 17 CYS HB2 6.000 . 6.000 4.914 4.914 4.914 . 0 0 "[ ]" 2
17 1 6 CYS H 1 6 CYS HB2 3.300 . 3.300 2.978 2.978 2.978 . 0 0 "[ ]" 2
18 1 6 CYS H 1 7 ALA MB 6.000 . 6.500 3.724 3.724 3.724 . 0 0 "[ ]" 2
19 1 6 CYS H 1 7 ALA H 2.700 . 2.700 2.711 2.711 2.711 0.011 1 0 "[ ]" 2
20 1 6 CYS H 1 19 ASP HA 5.000 . 5.000 5.016 5.016 5.016 0.016 1 0 "[ ]" 2
21 1 7 ALA MB 1 8 SER HA 6.000 . 6.500 3.980 3.980 3.980 . 0 0 "[ ]" 2
22 1 7 ALA MB 1 9 SER H 6.000 . 6.500 4.198 4.198 4.198 . 0 0 "[ ]" 2
23 1 7 ALA H 1 8 SER H 5.000 . 5.000 2.440 2.440 2.440 . 0 0 "[ ]" 2
24 1 8 SER H 1 9 SER H 2.700 . 2.700 2.701 2.701 2.701 0.001 1 0 "[ ]" 2
25 1 8 SER H 1 10 PRO HD2 6.000 . 6.000 5.202 5.202 5.202 . 0 0 "[ ]" 2
26 1 8 SER H 1 10 PRO HD3 6.000 . 6.000 3.687 3.687 3.687 . 0 0 "[ ]" 2
27 1 9 SER HA 1 11 CYS H 5.000 . 5.000 3.350 3.350 3.350 . 0 0 "[ ]" 2
28 1 9 SER H 1 9 SER HA 2.700 . 2.700 2.364 2.364 2.364 . 0 0 "[ ]" 2
29 1 9 SER H 1 10 PRO HD2 5.000 . 5.000 3.595 3.595 3.595 . 0 0 "[ ]" 2
30 1 9 SER H 1 10 PRO HD3 5.000 . 5.000 2.931 2.931 2.931 . 0 0 "[ ]" 2
31 1 10 PRO HA 1 12 GLN HE21 5.000 . 5.000 5.000 5.000 5.000 . 0 0 "[ ]" 2
32 1 10 PRO HB2 1 36 ASN HD21 6.000 . 6.000 2.839 2.839 2.839 . 0 0 "[ ]" 2
33 1 10 PRO HB3 1 36 ASN HD21 6.000 . 6.000 4.589 4.589 4.589 . 0 0 "[ ]" 2
34 1 10 PRO QB 1 36 ASN HD22 6.000 . 7.000 2.217 2.217 2.217 . 0 0 "[ ]" 2
35 1 10 PRO HD3 1 11 CYS H 6.000 . 6.000 3.798 3.798 3.798 . 0 0 "[ ]" 2
36 1 10 PRO HD2 1 11 CYS H 6.000 . 6.000 2.550 2.550 2.550 . 0 0 "[ ]" 2
37 1 10 PRO HG3 1 11 CYS H 5.000 . 5.000 4.052 4.052 4.052 . 0 0 "[ ]" 2
38 1 10 PRO HG2 1 11 CYS H 5.000 . 5.000 2.648 2.648 2.648 . 0 0 "[ ]" 2
39 1 11 CYS HA 1 11 CYS HB3 2.700 . 2.700 2.475 2.475 2.475 . 0 0 "[ ]" 2
40 1 11 CYS HA 1 12 GLN H 2.700 . 2.700 2.452 2.452 2.452 . 0 0 "[ ]" 2
41 1 11 CYS HA 1 36 ASN HA 5.000 . 5.000 2.830 2.830 2.830 . 0 0 "[ ]" 2
42 1 11 CYS HA 1 36 ASN HB3 5.000 . 5.000 3.187 3.187 3.187 . 0 0 "[ ]" 2
43 1 11 CYS HB3 1 12 GLN H 5.000 . 5.000 2.592 2.592 2.592 . 0 0 "[ ]" 2
44 1 11 CYS HB3 1 15 GLY QA 3.300 . 4.300 2.402 2.402 2.402 . 0 0 "[ ]" 2
45 1 11 CYS HB3 1 15 GLY H 5.000 . 5.000 3.736 3.736 3.736 . 0 0 "[ ]" 2
46 1 11 CYS HB3 1 26 CYS HB3 3.300 . 3.300 2.954 2.954 2.954 . 0 0 "[ ]" 2
47 1 11 CYS HB3 1 26 CYS HB2 5.000 . 5.000 4.478 4.478 4.478 . 0 0 "[ ]" 2
48 1 11 CYS HB2 1 15 GLY QA 5.000 . 6.000 3.599 3.599 3.599 . 0 0 "[ ]" 2
49 1 11 CYS HB2 1 15 GLY H 6.000 . 6.000 4.238 4.238 4.238 . 0 0 "[ ]" 2
50 1 11 CYS H 1 11 CYS HB2 2.700 . 2.700 2.487 2.487 2.487 . 0 0 "[ ]" 2
51 1 11 CYS H 1 17 CYS QB 5.000 . 6.000 3.310 3.310 3.310 . 0 0 "[ ]" 2
52 1 12 GLN HA 1 13 ASN H 3.300 . 3.300 2.551 2.551 2.551 . 0 0 "[ ]" 2
53 1 12 GLN HA 1 14 GLY H 6.000 . 6.000 3.759 3.759 3.759 . 0 0 "[ ]" 2
54 1 12 GLN HE21 1 36 ASN HB3 5.000 . 5.000 3.070 3.070 3.070 . 0 0 "[ ]" 2
55 1 12 GLN HE22 1 38 GLU HB3 5.000 . 5.000 3.866 3.866 3.866 . 0 0 "[ ]" 2
56 1 12 GLN HE22 1 38 GLU HB2 6.000 . 6.000 4.763 4.763 4.763 . 0 0 "[ ]" 2
57 1 12 GLN QG 1 13 ASN HD21 5.000 . 6.000 4.821 4.821 4.821 . 0 0 "[ ]" 2
58 1 12 GLN QG 1 13 ASN HD22 5.000 . 6.000 4.559 4.559 4.559 . 0 0 "[ ]" 2
59 1 12 GLN HG2 1 13 ASN H 5.000 . 5.000 2.254 2.254 2.254 . 0 0 "[ ]" 2
60 1 12 GLN HG3 1 13 ASN H 5.000 . 5.000 2.709 2.709 2.709 . 0 0 "[ ]" 2
61 1 12 GLN QG 1 38 GLU HA 3.300 . 4.300 3.682 3.682 3.682 . 0 0 "[ ]" 2
62 1 12 GLN H 1 12 GLN HG3 5.000 . 5.000 4.486 4.486 4.486 . 0 0 "[ ]" 2
63 1 12 GLN H 1 12 GLN HG2 5.000 . 5.000 4.847 4.847 4.847 . 0 0 "[ ]" 2
64 1 12 GLN H 1 36 ASN HA 5.000 . 5.000 3.966 3.966 3.966 . 0 0 "[ ]" 2
65 1 12 GLN H 1 37 CYS HB3 6.000 . 6.000 3.483 3.483 3.483 . 0 0 "[ ]" 2
66 1 12 GLN H 1 37 CYS HB2 3.300 . 3.300 2.001 2.001 2.001 . 0 0 "[ ]" 2
67 1 13 ASN HB3 1 32 PHE HZ 5.000 . 5.000 4.026 4.026 4.026 . 0 0 "[ ]" 2
68 1 13 ASN HB3 1 40 HIS HE1 6.000 . 6.000 5.925 5.925 5.925 . 0 0 "[ ]" 2
69 1 13 ASN HB2 1 32 PHE HZ 6.000 . 6.000 5.727 5.727 5.727 . 0 0 "[ ]" 2
70 1 13 ASN HD21 1 37 CYS HB3 5.000 . 5.000 3.543 3.543 3.543 . 0 0 "[ ]" 2
71 1 13 ASN HD21 1 38 GLU HA 2.700 . 2.700 2.616 2.616 2.616 . 0 0 "[ ]" 2
72 1 13 ASN HD22 1 38 GLU HA 5.000 . 5.000 2.418 2.418 2.418 . 0 0 "[ ]" 2
73 1 13 ASN H 1 13 ASN HA 2.700 . 2.700 2.361 2.361 2.361 . 0 0 "[ ]" 2
74 1 13 ASN H 1 13 ASN HD21 5.000 . 5.000 4.735 4.735 4.735 . 0 0 "[ ]" 2
75 1 13 ASN H 1 13 ASN HD22 6.000 . 6.000 4.830 4.830 4.830 . 0 0 "[ ]" 2
76 1 13 ASN H 1 14 GLY H 3.300 . 3.300 2.919 2.919 2.919 . 0 0 "[ ]" 2
77 1 13 ASN H 1 15 GLY H 6.000 . 6.000 4.126 4.126 4.126 . 0 0 "[ ]" 2
78 1 14 GLY HA2 1 29 LEU MD1 5.000 . 7.500 6.254 6.254 6.254 . 0 0 "[ ]" 2
79 1 14 GLY HA3 1 29 LEU MD1 5.000 . 7.500 4.891 4.891 4.891 . 0 0 "[ ]" 2
80 1 14 GLY H 1 15 GLY H 2.700 . 2.700 2.680 2.680 2.680 . 0 0 "[ ]" 2
81 1 15 GLY HA3 1 16 SER H 3.300 . 3.300 2.994 2.994 2.994 . 0 0 "[ ]" 2
82 1 15 GLY HA2 1 16 SER H 2.700 . 2.700 2.288 2.288 2.288 . 0 0 "[ ]" 2
83 1 15 GLY HA2 1 28 CYS HA 5.000 . 5.000 2.831 2.831 2.831 . 0 0 "[ ]" 2
84 1 15 GLY HA3 1 28 CYS HA 5.000 . 5.000 4.181 4.181 4.181 . 0 0 "[ ]" 2
85 1 15 GLY QA 1 29 LEU H 5.000 . 6.000 4.548 4.548 4.548 . 0 0 "[ ]" 2
86 1 15 GLY H 1 15 GLY HA3 2.700 . 2.700 2.358 2.358 2.358 . 0 0 "[ ]" 2
87 1 16 SER HA 1 17 CYS H 3.300 . 3.300 2.205 2.205 2.205 . 0 0 "[ ]" 2
88 1 16 SER HB3 1 27 PHE HB3 5.000 . 5.000 3.984 3.984 3.984 . 0 0 "[ ]" 2
89 1 16 SER HB3 1 27 PHE HB2 3.300 . 3.300 2.772 2.772 2.772 . 0 0 "[ ]" 2
90 1 16 SER HB3 1 27 PHE H 5.000 . 5.000 3.841 3.841 3.841 . 0 0 "[ ]" 2
91 1 16 SER HB2 1 27 PHE HB3 5.000 . 5.000 2.842 2.842 2.842 . 0 0 "[ ]" 2
92 1 16 SER HB2 1 27 PHE HB2 2.700 . 2.700 1.993 1.993 1.993 . 0 0 "[ ]" 2
93 1 16 SER HB2 1 27 PHE H 5.000 . 5.000 3.076 3.076 3.076 . 0 0 "[ ]" 2
94 1 16 SER H 1 16 SER HB2 3.300 . 3.300 2.184 2.184 2.184 . 0 0 "[ ]" 2
95 1 16 SER H 1 26 CYS HA 6.000 . 6.000 4.537 4.537 4.537 . 0 0 "[ ]" 2
96 1 16 SER H 1 27 PHE HB3 5.000 . 5.000 4.206 4.206 4.206 . 0 0 "[ ]" 2
97 1 16 SER H 1 27 PHE HB2 5.000 . 5.000 3.518 3.518 3.518 . 0 0 "[ ]" 2
98 1 16 SER H 1 27 PHE H 3.300 . 3.300 3.309 3.309 3.309 0.009 1 0 "[ ]" 2
99 1 17 CYS HA 1 18 LYS H 2.700 . 2.700 2.220 2.220 2.220 . 0 0 "[ ]" 2
100 1 17 CYS HA 1 26 CYS HA 2.700 . 2.700 2.684 2.684 2.684 . 0 0 "[ ]" 2
101 1 17 CYS HA 1 27 PHE H 5.000 . 5.000 3.650 3.650 3.650 . 0 0 "[ ]" 2
102 1 17 CYS H 1 26 CYS HA 6.000 . 6.000 4.888 4.888 4.888 . 0 0 "[ ]" 2
103 1 18 LYS HB2 1 25 ILE MD 6.000 . 6.500 5.415 5.415 5.415 . 0 0 "[ ]" 2
104 1 18 LYS HB3 1 25 ILE MD 6.000 . 6.500 4.799 4.799 4.799 . 0 0 "[ ]" 2
105 1 18 LYS HB2 1 25 ILE MG 5.000 . 5.500 2.467 2.467 2.467 . 0 0 "[ ]" 2
106 1 18 LYS HB3 1 25 ILE MG 5.000 . 5.500 1.929 1.929 1.929 . 0 0 "[ ]" 2
107 1 18 LYS HB3 1 25 ILE H 6.000 . 6.000 3.742 3.742 3.742 . 0 0 "[ ]" 2
108 1 18 LYS HB2 1 25 ILE H 6.000 . 6.000 4.418 4.418 4.418 . 0 0 "[ ]" 2
109 1 18 LYS H 1 18 LYS HB3 3.300 . 3.300 3.158 3.158 3.158 . 0 0 "[ ]" 2
110 1 18 LYS H 1 18 LYS HB2 3.300 . 3.300 2.655 2.655 2.655 . 0 0 "[ ]" 2
111 1 18 LYS H 1 25 ILE MG 6.000 . 6.500 3.037 3.037 3.037 . 0 0 "[ ]" 2
112 1 18 LYS H 1 25 ILE H 5.000 . 5.000 2.983 2.983 2.983 . 0 0 "[ ]" 2
113 1 18 LYS H 1 26 CYS HA 5.000 . 5.000 3.627 3.627 3.627 . 0 0 "[ ]" 2
114 1 19 ASP HA 1 24 TYR HA 3.300 . 3.300 3.251 3.251 3.251 . 0 0 "[ ]" 2
115 1 19 ASP HA 1 24 TYR HB2 6.000 . 6.000 3.099 3.099 3.099 . 0 0 "[ ]" 2
116 1 19 ASP H 1 19 ASP HB3 3.300 . 3.300 2.542 2.542 2.542 . 0 0 "[ ]" 2
117 1 20 GLN HA 1 20 GLN HB3 2.700 . 2.700 2.615 2.615 2.615 . 0 0 "[ ]" 2
118 1 20 GLN HA 1 20 GLN HE21 6.000 . 6.000 4.711 4.711 4.711 . 0 0 "[ ]" 2
119 1 20 GLN HA 1 20 GLN HE22 6.000 . 6.000 4.675 4.675 4.675 . 0 0 "[ ]" 2
120 1 20 GLN HA 1 21 LEU H 3.300 . 3.300 2.622 2.622 2.622 . 0 0 "[ ]" 2
121 1 20 GLN HB3 1 21 LEU H 2.700 . 2.700 2.183 2.183 2.183 . 0 0 "[ ]" 2
122 1 20 GLN HB3 1 24 TYR HA 5.000 . 5.000 3.931 3.931 3.931 . 0 0 "[ ]" 2
123 1 20 GLN HB3 1 25 ILE MD 6.000 . 6.500 4.703 4.703 4.703 . 0 0 "[ ]" 2
124 1 20 GLN HB3 1 25 ILE MG 6.000 . 6.500 4.098 4.098 4.098 . 0 0 "[ ]" 2
125 1 20 GLN HB2 1 21 LEU H 5.000 . 5.000 3.562 3.562 3.562 . 0 0 "[ ]" 2
126 1 20 GLN HB2 1 24 TYR HA 5.000 . 5.000 2.203 2.203 2.203 . 0 0 "[ ]" 2
127 1 20 GLN HB2 1 25 ILE MD 5.000 . 5.500 4.581 4.581 4.581 . 0 0 "[ ]" 2
128 1 20 GLN HB2 1 25 ILE MG 5.000 . 5.500 3.280 3.280 3.280 . 0 0 "[ ]" 2
129 1 20 GLN HB2 1 25 ILE H 6.000 . 6.000 3.862 3.862 3.862 . 0 0 "[ ]" 2
130 1 20 GLN HE21 1 25 ILE MD 6.000 . 6.500 2.983 2.983 2.983 . 0 0 "[ ]" 2
131 1 20 GLN HE21 1 25 ILE MG 6.000 . 6.500 2.463 2.463 2.463 . 0 0 "[ ]" 2
132 1 20 GLN HE22 1 25 ILE MD 6.000 . 6.500 4.209 4.209 4.209 . 0 0 "[ ]" 2
133 1 20 GLN HE22 1 25 ILE MG 6.000 . 6.500 3.979 3.979 3.979 . 0 0 "[ ]" 2
134 1 20 GLN H 1 23 SER H 6.000 . 6.000 5.695 5.695 5.695 . 0 0 "[ ]" 2
135 1 20 GLN H 1 24 TYR HA 5.000 . 5.000 2.000 2.000 2.000 . 0 0 "[ ]" 2
136 1 20 GLN H 1 24 TYR HB3 5.000 . 5.000 3.357 3.357 3.357 . 0 0 "[ ]" 2
137 1 20 GLN H 1 24 TYR HB2 5.000 . 5.000 3.582 3.582 3.582 . 0 0 "[ ]" 2
138 1 20 GLN H 1 25 ILE H 5.000 . 5.000 3.962 3.962 3.962 . 0 0 "[ ]" 2
139 1 21 LEU H 1 21 LEU MD2 5.000 . 5.500 4.200 4.200 4.200 . 0 0 "[ ]" 2
140 1 21 LEU H 1 21 LEU MD1 5.000 . 5.500 3.273 3.273 3.273 . 0 0 "[ ]" 2
141 1 21 LEU H 1 21 LEU HG 5.000 . 5.000 4.418 4.418 4.418 . 0 0 "[ ]" 2
142 1 23 SER HA 1 24 TYR H 3.300 . 3.300 2.866 2.866 2.866 . 0 0 "[ ]" 2
143 1 24 TYR HA 1 24 TYR HB2 2.700 . 2.700 2.487 2.487 2.487 . 0 0 "[ ]" 2
144 1 24 TYR HA 1 25 ILE HB 5.000 . 5.000 4.071 4.071 4.071 . 0 0 "[ ]" 2
145 1 24 TYR HA 1 25 ILE MD 6.000 . 6.500 5.471 5.471 5.471 . 0 0 "[ ]" 2
146 1 24 TYR HA 1 25 ILE MG 6.000 . 6.500 3.504 3.504 3.504 . 0 0 "[ ]" 2
147 1 24 TYR HA 1 25 ILE H 2.700 . 2.700 2.709 2.709 2.709 0.009 1 0 "[ ]" 2
148 1 24 TYR HB3 1 25 ILE H 5.000 . 5.000 3.611 3.611 3.611 . 0 0 "[ ]" 2
149 1 24 TYR HB2 1 25 ILE H 2.700 . 2.700 2.090 2.090 2.090 . 0 0 "[ ]" 2
150 1 25 ILE HA 1 25 ILE HB 2.700 . 2.700 2.473 2.473 2.473 . 0 0 "[ ]" 2
151 1 25 ILE HA 1 26 CYS HA 5.000 . 5.000 4.478 4.478 4.478 . 0 0 "[ ]" 2
152 1 25 ILE HA 1 26 CYS HB3 6.000 . 6.000 5.650 5.650 5.650 . 0 0 "[ ]" 2
153 1 25 ILE HA 1 26 CYS HB2 6.000 . 6.000 4.318 4.318 4.318 . 0 0 "[ ]" 2
154 1 25 ILE HA 1 26 CYS H 2.700 . 2.700 2.228 2.228 2.228 . 0 0 "[ ]" 2
155 1 25 ILE HB 1 26 CYS H 5.000 . 5.000 4.273 4.273 4.273 . 0 0 "[ ]" 2
156 1 25 ILE MD 1 27 PHE HZ 6.000 . 6.500 3.022 3.022 3.022 . 0 0 "[ ]" 2
157 1 25 ILE QG 1 26 CYS H 5.000 . 6.000 2.493 2.493 2.493 . 0 0 "[ ]" 2
158 1 25 ILE MG 1 26 CYS HA 6.000 . 6.500 4.044 4.044 4.044 . 0 0 "[ ]" 2
159 1 25 ILE MG 1 26 CYS H 5.000 . 5.500 3.904 3.904 3.904 . 0 0 "[ ]" 2
160 1 25 ILE MG 1 27 PHE HZ 6.000 . 6.500 3.166 3.166 3.166 . 0 0 "[ ]" 2
161 1 26 CYS HA 1 26 CYS HB3 2.700 . 2.700 2.600 2.600 2.600 . 0 0 "[ ]" 2
162 1 26 CYS HA 1 27 PHE H 2.700 . 2.700 2.225 2.225 2.225 . 0 0 "[ ]" 2
163 1 26 CYS HB3 1 27 PHE H 5.000 . 5.000 3.782 3.782 3.782 . 0 0 "[ ]" 2
164 1 26 CYS HB3 1 36 ASN HA 5.000 . 5.000 3.957 3.957 3.957 . 0 0 "[ ]" 2
165 1 26 CYS HB2 1 36 ASN HA 5.000 . 5.000 3.636 3.636 3.636 . 0 0 "[ ]" 2
166 1 26 CYS H 1 26 CYS HB2 2.700 . 2.700 2.232 2.232 2.232 . 0 0 "[ ]" 2
167 1 27 PHE HB3 1 28 CYS H 5.000 . 5.000 3.756 3.756 3.756 . 0 0 "[ ]" 2
168 1 27 PHE H 1 27 PHE HB2 3.300 . 3.300 2.158 2.158 2.158 . 0 0 "[ ]" 2
169 1 28 CYS HA 1 28 CYS HB3 2.700 . 2.700 2.506 2.506 2.506 . 0 0 "[ ]" 2
170 1 28 CYS HA 1 29 LEU HG 5.000 . 5.000 3.620 3.620 3.620 . 0 0 "[ ]" 2
171 1 28 CYS HA 1 29 LEU H 2.700 . 2.700 2.708 2.708 2.708 0.008 1 0 "[ ]" 2
172 1 28 CYS HA 1 32 PHE HB3 6.000 . 6.000 5.728 5.728 5.728 . 0 0 "[ ]" 2
173 1 28 CYS HA 1 32 PHE HB2 6.000 . 6.000 5.012 5.012 5.012 . 0 0 "[ ]" 2
174 1 28 CYS HB3 1 29 LEU H 2.700 . 2.700 2.028 2.028 2.028 . 0 0 "[ ]" 2
175 1 28 CYS HB3 1 32 PHE HB3 3.300 . 3.300 3.223 3.223 3.223 . 0 0 "[ ]" 2
176 1 28 CYS HB3 1 32 PHE HB2 3.300 . 3.300 2.748 2.748 2.748 . 0 0 "[ ]" 2
177 1 28 CYS HB3 1 32 PHE H 5.000 . 5.000 4.898 4.898 4.898 . 0 0 "[ ]" 2
178 1 28 CYS HB2 1 32 PHE HB3 5.000 . 5.000 3.759 3.759 3.759 . 0 0 "[ ]" 2
179 1 29 LEU HA 1 29 LEU HG 2.700 . 2.700 2.578 2.578 2.578 . 0 0 "[ ]" 2
180 1 29 LEU HA 1 30 PRO QB 5.000 . 6.000 4.675 4.675 4.675 . 0 0 "[ ]" 2
181 1 29 LEU HA 1 30 PRO HD3 5.000 . 5.000 2.464 2.464 2.464 . 0 0 "[ ]" 2
182 1 29 LEU HA 1 30 PRO HD2 5.000 . 5.000 2.547 2.547 2.547 . 0 0 "[ ]" 2
183 1 29 LEU MD2 1 30 PRO HD2 6.000 . 6.500 2.696 2.696 2.696 . 0 0 "[ ]" 2
184 1 29 LEU MD2 1 30 PRO HD3 6.000 . 6.500 3.552 3.552 3.552 . 0 0 "[ ]" 2
185 1 29 LEU MD1 1 30 PRO HD2 6.000 . 6.500 4.313 4.313 4.313 . 0 0 "[ ]" 2
186 1 29 LEU MD1 1 30 PRO HD3 6.000 . 6.500 5.376 5.376 5.376 . 0 0 "[ ]" 2
187 1 29 LEU MD1 1 32 PHE HZ 6.000 . 8.500 3.678 3.678 3.678 . 0 0 "[ ]" 2
188 1 29 LEU HG 1 30 PRO HD2 5.000 . 5.000 4.264 4.264 4.264 . 0 0 "[ ]" 2
189 1 29 LEU HG 1 30 PRO HD3 5.000 . 5.000 4.854 4.854 4.854 . 0 0 "[ ]" 2
190 1 29 LEU H 1 29 LEU HG 5.000 . 5.000 2.375 2.375 2.375 . 0 0 "[ ]" 2
191 1 29 LEU H 1 30 PRO HD2 6.000 . 6.000 4.829 4.829 4.829 . 0 0 "[ ]" 2
192 1 29 LEU H 1 30 PRO HD3 6.000 . 6.000 5.222 5.222 5.222 . 0 0 "[ ]" 2
193 1 29 LEU H 1 32 PHE HB3 6.000 . 6.000 4.232 4.232 4.232 . 0 0 "[ ]" 2
194 1 29 LEU H 1 32 PHE HB2 6.000 . 6.000 2.969 2.969 2.969 . 0 0 "[ ]" 2
195 1 30 PRO HA 1 30 PRO HB3 2.700 . 2.700 2.309 2.309 2.309 . 0 0 "[ ]" 2
196 1 30 PRO HA 1 32 PHE H 5.000 . 5.000 3.530 3.530 3.530 . 0 0 "[ ]" 2
197 1 30 PRO HD2 1 31 ALA H 5.000 . 5.000 2.823 2.823 2.823 . 0 0 "[ ]" 2
198 1 30 PRO HD3 1 31 ALA H 5.000 . 5.000 3.954 3.954 3.954 . 0 0 "[ ]" 2
199 1 31 ALA HA 1 41 LYS HB3 5.000 . 5.000 3.958 3.958 3.958 . 0 0 "[ ]" 2
200 1 31 ALA HA 1 41 LYS H 5.000 . 5.000 4.351 4.351 4.351 . 0 0 "[ ]" 2
201 1 31 ALA MB 1 32 PHE HB2 6.000 . 6.500 4.498 4.498 4.498 . 0 0 "[ ]" 2
202 1 31 ALA MB 1 32 PHE HZ 6.000 . 6.500 4.738 4.738 4.738 . 0 0 "[ ]" 2
203 1 31 ALA MB 1 40 HIS HD2 5.000 . 5.500 3.494 3.494 3.494 . 0 0 "[ ]" 2
204 1 31 ALA H 1 32 PHE H 2.700 . 2.700 2.687 2.687 2.687 . 0 0 "[ ]" 2
205 1 32 PHE HA 1 32 PHE HB3 2.700 . 2.700 2.616 2.616 2.616 . 0 0 "[ ]" 2
206 1 32 PHE HA 1 33 GLU H 2.700 . 2.700 2.338 2.338 2.338 . 0 0 "[ ]" 2
207 1 32 PHE HA 1 40 HIS HA 2.700 . 2.700 2.700 2.700 2.700 0.000 1 0 "[ ]" 2
208 1 32 PHE HA 1 41 LYS QG 5.000 . 6.000 2.840 2.840 2.840 . 0 0 "[ ]" 2
209 1 32 PHE HA 1 41 LYS H 5.000 . 5.000 2.451 2.451 2.451 . 0 0 "[ ]" 2
210 1 32 PHE HB3 1 33 GLU H 3.300 . 3.300 2.883 2.883 2.883 . 0 0 "[ ]" 2
211 1 32 PHE HB3 1 37 CYS HA 5.000 . 5.000 3.519 3.519 3.519 . 0 0 "[ ]" 2
212 1 32 PHE HB3 1 40 HIS HA 5.000 . 5.000 4.456 4.456 4.456 . 0 0 "[ ]" 2
213 1 32 PHE HB2 1 33 GLU H 5.000 . 5.000 4.079 4.079 4.079 . 0 0 "[ ]" 2
214 1 32 PHE HB2 1 37 CYS HA 5.000 . 5.000 5.005 5.005 5.005 0.005 1 0 "[ ]" 2
215 1 32 PHE HZ 1 40 HIS HA 5.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 2
216 1 33 GLU HA 1 34 GLY H 2.700 . 2.700 2.516 2.516 2.516 . 0 0 "[ ]" 2
217 1 33 GLU HA 1 37 CYS HA 5.000 . 5.000 4.259 4.259 4.259 . 0 0 "[ ]" 2
218 1 33 GLU H 1 34 GLY HA2 6.000 . 6.000 5.711 5.711 5.711 . 0 0 "[ ]" 2
219 1 33 GLU H 1 34 GLY HA3 6.000 . 6.000 4.726 4.726 4.726 . 0 0 "[ ]" 2
220 1 33 GLU H 1 37 CYS HA 5.000 . 5.000 3.861 3.861 3.861 . 0 0 "[ ]" 2
221 1 33 GLU H 1 37 CYS H 6.000 . 6.000 5.860 5.860 5.860 . 0 0 "[ ]" 2
222 1 33 GLU H 1 39 THR HB 6.000 . 6.000 2.908 2.908 2.908 . 0 0 "[ ]" 2
223 1 33 GLU H 1 39 THR MG 6.000 . 6.500 3.997 3.997 3.997 . 0 0 "[ ]" 2
224 1 33 GLU H 1 39 THR H 5.000 . 5.000 3.020 3.020 3.020 . 0 0 "[ ]" 2
225 1 33 GLU H 1 40 HIS HA 5.000 . 5.000 3.705 3.705 3.705 . 0 0 "[ ]" 2
226 1 33 GLU H 1 41 LYS QG 5.000 . 6.000 2.993 2.993 2.993 . 0 0 "[ ]" 2
227 1 33 GLU H 1 41 LYS H 5.000 . 5.000 3.867 3.867 3.867 . 0 0 "[ ]" 2
228 1 34 GLY HA3 1 36 ASN H 5.000 . 5.000 3.666 3.666 3.666 . 0 0 "[ ]" 2
229 1 34 GLY HA2 1 36 ASN H 5.000 . 5.000 4.360 4.360 4.360 . 0 0 "[ ]" 2
230 1 34 GLY QA 1 37 CYS H 5.000 . 6.000 3.344 3.344 3.344 . 0 0 "[ ]" 2
231 1 34 GLY QA 1 38 GLU H 5.000 . 6.000 2.451 2.451 2.451 . 0 0 "[ ]" 2
232 1 34 GLY QA 1 39 THR H 5.000 . 6.000 3.509 3.509 3.509 . 0 0 "[ ]" 2
233 1 35 ARG HA 1 37 CYS H 5.000 . 5.000 4.039 4.039 4.039 . 0 0 "[ ]" 2
234 1 35 ARG H 1 36 ASN H 5.000 . 5.000 2.742 2.742 2.742 . 0 0 "[ ]" 2
235 1 35 ARG H 1 37 CYS H 5.000 . 5.000 4.095 4.095 4.095 . 0 0 "[ ]" 2
236 1 35 ARG H 1 38 GLU H 5.000 . 5.000 4.570 4.570 4.570 . 0 0 "[ ]" 2
237 1 36 ASN HA 1 36 ASN HB3 2.700 . 2.700 2.615 2.615 2.615 . 0 0 "[ ]" 2
238 1 36 ASN HB3 1 38 GLU H 5.000 . 5.000 5.003 5.003 5.003 0.003 1 0 "[ ]" 2
239 1 36 ASN HB3 1 36 ASN HD21 3.300 . 3.300 2.748 2.748 2.748 . 0 0 "[ ]" 2
240 1 36 ASN H 1 36 ASN HB2 3.300 . 3.300 2.254 2.254 2.254 . 0 0 "[ ]" 2
241 1 36 ASN H 1 37 CYS HA 5.000 . 5.000 4.736 4.736 4.736 . 0 0 "[ ]" 2
242 1 36 ASN H 1 37 CYS H 2.700 . 2.700 2.706 2.706 2.706 0.006 1 0 "[ ]" 2
243 1 36 ASN H 1 38 GLU H 5.000 . 5.000 3.616 3.616 3.616 . 0 0 "[ ]" 2
244 1 37 CYS HA 1 37 CYS HB3 2.700 . 2.700 2.568 2.568 2.568 . 0 0 "[ ]" 2
245 1 37 CYS HA 1 39 THR H 5.000 . 5.000 3.350 3.350 3.350 . 0 0 "[ ]" 2
246 1 37 CYS HB3 1 39 THR H 6.000 . 6.000 4.746 4.746 4.746 . 0 0 "[ ]" 2
247 1 37 CYS H 1 37 CYS HA 2.700 . 2.700 2.360 2.360 2.360 . 0 0 "[ ]" 2
248 1 37 CYS H 1 38 GLU H 3.300 . 3.300 2.974 2.974 2.974 . 0 0 "[ ]" 2
249 1 38 GLU HA 1 38 GLU HB2 2.700 . 2.700 2.492 2.492 2.492 . 0 0 "[ ]" 2
250 1 38 GLU H 1 38 GLU HB3 3.300 . 3.300 2.997 2.997 2.997 . 0 0 "[ ]" 2
251 1 38 GLU H 1 38 GLU HG2 5.000 . 5.000 2.024 2.024 2.024 . 0 0 "[ ]" 2
252 1 38 GLU H 1 38 GLU HG3 5.000 . 5.000 2.708 2.708 2.708 . 0 0 "[ ]" 2
253 1 38 GLU H 1 39 THR HB 5.000 . 5.000 4.144 4.144 4.144 . 0 0 "[ ]" 2
254 1 38 GLU H 1 39 THR H 2.700 . 2.700 2.512 2.512 2.512 . 0 0 "[ ]" 2
255 1 39 THR HA 1 40 HIS H 3.300 . 3.300 2.358 2.358 2.358 . 0 0 "[ ]" 2
256 1 39 THR MG 1 40 HIS HA 6.000 . 6.500 4.579 4.579 4.579 . 0 0 "[ ]" 2
257 1 39 THR MG 1 40 HIS H 6.000 . 6.500 3.547 3.547 3.547 . 0 0 "[ ]" 2
258 1 39 THR H 1 39 THR HB 2.700 . 2.700 2.701 2.701 2.701 0.001 1 0 "[ ]" 2
259 1 40 HIS HA 1 40 HIS HD2 5.000 . 5.000 2.658 2.658 2.658 . 0 0 "[ ]" 2
260 1 40 HIS HA 1 41 LYS H 2.700 . 2.700 2.205 2.205 2.205 . 0 0 "[ ]" 2
261 1 40 HIS HD2 1 41 LYS H 6.000 . 6.000 2.547 2.547 2.547 . 0 0 "[ ]" 2
262 1 41 LYS HA 1 41 LYS HB3 2.700 . 2.700 2.497 2.497 2.497 . 0 0 "[ ]" 2
263 1 41 LYS HA 1 43 ASP H 5.000 . 5.000 4.999 4.999 4.999 . 0 0 "[ ]" 2
264 1 41 LYS HB3 1 42 ASP H 5.000 . 5.000 4.256 4.256 4.256 . 0 0 "[ ]" 2
265 1 41 LYS HB3 1 43 ASP H 5.000 . 5.000 4.697 4.697 4.697 . 0 0 "[ ]" 2
266 1 41 LYS H 1 41 LYS HB2 3.300 . 3.300 2.338 2.338 2.338 . 0 0 "[ ]" 2
267 1 41 LYS H 1 41 LYS HG2 5.000 . 5.000 2.276 2.276 2.276 . 0 0 "[ ]" 2
268 1 41 LYS H 1 41 LYS HG3 5.000 . 5.000 3.327 3.327 3.327 . 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 18
_Distance_constraint_stats_list.Viol_count 7
_Distance_constraint_stats_list.Viol_total 0.115
_Distance_constraint_stats_list.Viol_max 0.042
_Distance_constraint_stats_list.Viol_rms 0.0125
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0064
_Distance_constraint_stats_list.Viol_average_violations_only 0.0164
_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 GLN 0.015 0.015 1 0 "[ ]"
1 15 GLY 0.000 0.000 . 0 "[ ]"
1 16 SER 0.006 0.004 1 0 "[ ]"
1 18 LYS 0.042 0.034 1 0 "[ ]"
1 25 ILE 0.042 0.034 1 0 "[ ]"
1 27 PHE 0.006 0.004 1 0 "[ ]"
1 29 LEU 0.042 0.042 1 0 "[ ]"
1 32 PHE 0.042 0.042 1 0 "[ ]"
1 33 GLU 0.010 0.010 1 0 "[ ]"
1 36 ASN 0.015 0.015 1 0 "[ ]"
1 39 THR 0.010 0.010 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 18 LYS N 1 25 ILE O 3.300 2.500 3.300 3.027 3.027 3.027 . 0 0 "[ ]" 3
2 1 18 LYS H 1 25 ILE O 2.200 . 2.200 2.208 2.208 2.208 0.008 1 0 "[ ]" 3
3 1 16 SER O 1 27 PHE N 3.300 2.500 3.300 2.622 2.622 2.622 . 0 0 "[ ]" 3
4 1 16 SER O 1 27 PHE H 2.200 . 2.200 1.696 1.696 1.696 0.004 1 0 "[ ]" 3
5 1 12 GLN N 1 36 ASN O 3.300 2.500 3.300 2.696 2.696 2.696 . 0 0 "[ ]" 3
6 1 12 GLN H 1 36 ASN O 2.200 . 2.200 2.215 2.215 2.215 0.015 1 0 "[ ]" 3
7 1 33 GLU O 1 39 THR N 3.300 2.500 3.300 2.885 2.885 2.885 . 0 0 "[ ]" 3
8 1 33 GLU O 1 39 THR H 2.200 . 2.200 2.210 2.210 2.210 0.010 1 0 "[ ]" 3
9 1 18 LYS O 1 25 ILE N 3.300 2.500 3.300 3.108 3.108 3.108 . 0 0 "[ ]" 3
10 1 18 LYS O 1 25 ILE H 2.200 . 2.200 2.234 2.234 2.234 0.034 1 0 "[ ]" 3
11 1 33 GLU N 1 39 THR O 3.300 2.500 3.300 2.933 2.933 2.933 . 0 0 "[ ]" 3
12 1 33 GLU H 1 39 THR O 2.200 . 2.200 2.151 2.151 2.151 . 0 0 "[ ]" 3
13 1 16 SER N 1 27 PHE O 3.300 2.500 3.300 2.653 2.653 2.653 . 0 0 "[ ]" 3
14 1 16 SER H 1 27 PHE O 2.200 . 2.200 1.698 1.698 1.698 0.002 1 0 "[ ]" 3
15 1 29 LEU O 1 32 PHE N 3.300 2.500 3.300 3.124 3.124 3.124 . 0 0 "[ ]" 3
16 1 29 LEU O 1 32 PHE H 2.200 . 2.200 2.242 2.242 2.242 0.042 1 0 "[ ]" 3
17 1 12 GLN O 1 15 GLY N 3.300 2.500 3.300 2.870 2.870 2.870 . 0 0 "[ ]" 3
18 1 12 GLN O 1 15 GLY H 2.200 . 2.200 2.200 2.200 2.200 . 0 0 "[ ]" 3
stop_
save_
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