NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481639 |
1f7e   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1f7e
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 134
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 1.230
_Distance_constraint_stats_list.Viol_max 0.029
_Distance_constraint_stats_list.Viol_rms 0.0008
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0205
_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]"
1 2 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 0.062 0.029 15 0 "[ . 1 . 2]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ILE 0.062 0.029 15 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 SER HA 1 1 SER QB 2.700 . 2.700 2.333 2.196 2.407 . 0 0 "[ . 1 . 2]" 1
2 1 2 ASP HA 1 2 ASP QB 2.700 . 2.700 2.350 2.205 2.407 . 0 0 "[ . 1 . 2]" 1
3 1 2 ASP QB 1 21 LEU MD1 6.000 . 6.500 4.103 2.307 4.826 . 0 0 "[ . 1 . 2]" 1
4 1 2 ASP QB 1 21 LEU MD2 6.000 . 6.500 4.134 2.580 4.823 . 0 0 "[ . 1 . 2]" 1
5 1 5 GLN HA 1 5 GLN QB 2.700 . 2.700 2.406 2.386 2.433 . 0 0 "[ . 1 . 2]" 1
6 1 5 GLN HA 1 24 TYR QD 5.000 . 5.000 3.965 2.762 4.463 . 0 0 "[ . 1 . 2]" 1
7 1 5 GLN QB 1 6 CYS H 5.000 . 5.000 2.554 2.143 3.702 . 0 0 "[ . 1 . 2]" 1
8 1 5 GLN QB 1 23 SER HA 5.000 . 5.000 3.769 3.043 4.459 . 0 0 "[ . 1 . 2]" 1
9 1 5 GLN QB 1 24 TYR HB3 5.000 . 5.000 1.942 1.838 2.283 . 0 0 "[ . 1 . 2]" 1
10 1 5 GLN QB 1 24 TYR HB2 5.000 . 5.000 3.358 3.032 3.714 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLN QB 1 24 TYR QD 5.000 . 5.000 2.097 1.937 2.663 . 0 0 "[ . 1 . 2]" 1
12 1 5 GLN QB 1 24 TYR QE 6.000 . 6.000 4.049 3.155 4.546 . 0 0 "[ . 1 . 2]" 1
13 1 5 GLN QG 1 23 SER HA 5.000 . 5.000 2.464 1.979 3.244 . 0 0 "[ . 1 . 2]" 1
14 1 5 GLN QG 1 23 SER H 5.000 . 5.000 4.349 3.694 4.474 . 0 0 "[ . 1 . 2]" 1
15 1 5 GLN QG 1 24 TYR QB 5.000 . 6.000 3.350 2.728 3.863 . 0 0 "[ . 1 . 2]" 1
16 1 5 GLN QG 1 24 TYR QD 5.000 . 5.000 2.844 2.320 3.216 . 0 0 "[ . 1 . 2]" 1
17 1 5 GLN QG 1 24 TYR QE 6.000 . 6.000 4.490 4.012 4.766 . 0 0 "[ . 1 . 2]" 1
18 1 5 GLN H 1 5 GLN QB 3.300 . 3.300 2.283 2.202 2.393 . 0 0 "[ . 1 . 2]" 1
19 1 5 GLN H 1 5 GLN QG 5.000 . 5.000 2.889 2.047 3.485 . 0 0 "[ . 1 . 2]" 1
20 1 9 SER HA 1 9 SER QB 2.700 . 2.700 2.313 2.193 2.423 . 0 0 "[ . 1 . 2]" 1
21 1 9 SER QB 1 10 PRO HD3 5.000 . 5.000 4.430 4.263 4.459 . 0 0 "[ . 1 . 2]" 1
22 1 9 SER QB 1 10 PRO HD2 5.000 . 5.000 4.193 4.047 4.330 . 0 0 "[ . 1 . 2]" 1
23 1 9 SER QB 1 11 CYS H 5.000 . 5.000 4.237 3.689 4.472 . 0 0 "[ . 1 . 2]" 1
24 1 10 PRO QB 1 24 TYR QD 5.000 . 6.000 4.685 4.184 4.771 . 0 0 "[ . 1 . 2]" 1
25 1 10 PRO QB 1 24 TYR QE 5.000 . 6.000 3.913 3.157 4.357 . 0 0 "[ . 1 . 2]" 1
26 1 10 PRO HG3 1 24 TYR QD 6.000 . 6.000 4.209 3.758 4.690 . 0 0 "[ . 1 . 2]" 1
27 1 10 PRO HG2 1 24 TYR QD 6.000 . 6.000 3.800 3.154 4.727 . 0 0 "[ . 1 . 2]" 1
28 1 10 PRO HG3 1 24 TYR QE 6.000 . 6.000 4.337 3.345 5.155 . 0 0 "[ . 1 . 2]" 1
29 1 10 PRO HG2 1 24 TYR QE 6.000 . 6.000 3.928 2.466 5.129 . 0 0 "[ . 1 . 2]" 1
30 1 12 GLN QB 1 13 ASN HD21 6.000 . 6.000 3.673 2.472 5.346 . 0 0 "[ . 1 . 2]" 1
31 1 12 GLN QB 1 13 ASN HD22 6.000 . 6.000 4.041 3.179 5.349 . 0 0 "[ . 1 . 2]" 1
32 1 12 GLN QB 1 38 GLU HA 5.000 . 5.000 3.556 2.931 4.476 . 0 0 "[ . 1 . 2]" 1
33 1 13 ASN HB3 1 32 PHE QD 6.000 . 6.000 3.082 2.229 3.749 . 0 0 "[ . 1 . 2]" 1
34 1 13 ASN HB3 1 32 PHE QE 6.000 . 6.000 3.033 2.252 3.629 . 0 0 "[ . 1 . 2]" 1
35 1 13 ASN HB2 1 32 PHE QD 6.000 . 6.000 3.532 3.121 3.899 . 0 0 "[ . 1 . 2]" 1
36 1 13 ASN HB2 1 32 PHE QE 5.000 . 5.000 4.210 3.744 4.473 . 0 0 "[ . 1 . 2]" 1
37 1 13 ASN HD21 1 32 PHE QD 5.000 . 5.000 2.813 1.995 4.271 . 0 0 "[ . 1 . 2]" 1
38 1 13 ASN HD21 1 32 PHE QE 5.000 . 5.000 3.678 3.080 4.263 . 0 0 "[ . 1 . 2]" 1
39 1 13 ASN HD22 1 32 PHE QD 5.000 . 5.000 3.024 2.350 4.207 . 0 0 "[ . 1 . 2]" 1
40 1 16 SER QB 1 17 CYS H 5.000 . 5.000 3.585 3.233 3.852 . 0 0 "[ . 1 . 2]" 1
41 1 16 SER QB 1 27 PHE HB3 5.000 . 5.000 3.008 2.590 3.645 . 0 0 "[ . 1 . 2]" 1
42 1 16 SER QB 1 27 PHE HB2 5.000 . 5.000 1.932 1.875 2.101 . 0 0 "[ . 1 . 2]" 1
43 1 16 SER QB 1 27 PHE QD 5.000 . 5.000 2.651 1.986 3.716 . 0 0 "[ . 1 . 2]" 1
44 1 16 SER QB 1 27 PHE H 5.000 . 5.000 3.165 2.667 3.485 . 0 0 "[ . 1 . 2]" 1
45 1 18 LYS HB3 1 27 PHE QD 6.000 . 6.000 4.447 3.737 5.354 . 0 0 "[ . 1 . 2]" 1
46 1 18 LYS HB2 1 27 PHE QD 6.000 . 6.000 2.959 2.415 3.749 . 0 0 "[ . 1 . 2]" 1
47 1 18 LYS HB3 1 27 PHE QE 6.000 . 6.000 2.838 2.238 3.710 . 0 0 "[ . 1 . 2]" 1
48 1 18 LYS HB2 1 27 PHE QE 6.000 . 6.000 2.120 1.997 2.704 . 0 0 "[ . 1 . 2]" 1
49 1 18 LYS QD 1 19 ASP H 5.000 . 5.000 3.810 2.652 4.456 . 0 0 "[ . 1 . 2]" 1
50 1 18 LYS QD 1 27 PHE QE 6.000 . 6.000 3.007 1.958 4.000 . 0 0 "[ . 1 . 2]" 1
51 1 18 LYS QD 1 27 PHE HZ 6.000 . 6.000 4.370 2.915 5.350 . 0 0 "[ . 1 . 2]" 1
52 1 18 LYS QG 1 27 PHE QE 6.000 . 6.000 2.542 1.994 3.339 . 0 0 "[ . 1 . 2]" 1
53 1 18 LYS QG 1 27 PHE HZ 6.000 . 6.000 4.251 3.653 5.348 . 0 0 "[ . 1 . 2]" 1
54 1 18 LYS H 1 24 TYR QD 6.000 . 6.000 4.564 4.260 4.808 . 0 0 "[ . 1 . 2]" 1
55 1 20 GLN HA 1 20 GLN QG 3.300 . 3.300 2.589 2.098 2.857 . 0 0 "[ . 1 . 2]" 1
56 1 20 GLN HB2 1 20 GLN QG 2.700 . 2.700 2.196 2.186 2.209 . 0 0 "[ . 1 . 2]" 1
57 1 20 GLN QG 1 24 TYR HA 5.000 . 5.000 3.569 3.277 4.229 . 0 0 "[ . 1 . 2]" 1
58 1 20 GLN QG 1 25 ILE HB 5.000 . 5.000 2.192 1.957 2.627 . 0 0 "[ . 1 . 2]" 1
59 1 20 GLN QG 1 25 ILE MD 5.000 . 5.500 2.636 2.426 2.829 . 0 0 "[ . 1 . 2]" 1
60 1 20 GLN QG 1 25 ILE HG13 5.000 . 5.000 4.418 4.280 4.469 . 0 0 "[ . 1 . 2]" 1
61 1 20 GLN QG 1 25 ILE HG12 5.000 . 5.000 4.280 4.077 4.416 . 0 0 "[ . 1 . 2]" 1
62 1 20 GLN QG 1 25 ILE MG 5.000 . 5.500 1.836 1.771 1.962 0.029 15 0 "[ . 1 . 2]" 1
63 1 20 GLN QG 1 25 ILE H 5.000 . 5.000 3.534 3.302 3.962 . 0 0 "[ . 1 . 2]" 1
64 1 20 GLN H 1 20 GLN QG 5.000 . 5.000 3.018 2.744 3.302 . 0 0 "[ . 1 . 2]" 1
65 1 22 GLN HA 1 22 GLN QG 3.300 . 3.300 2.242 2.077 2.474 . 0 0 "[ . 1 . 2]" 1
66 1 23 SER HA 1 23 SER QB 2.700 . 2.700 2.278 2.199 2.398 . 0 0 "[ . 1 . 2]" 1
67 1 23 SER HA 1 24 TYR QD 5.000 . 5.000 3.286 2.772 3.931 . 0 0 "[ . 1 . 2]" 1
68 1 23 SER HA 1 24 TYR QE 6.000 . 6.000 4.694 4.171 5.291 . 0 0 "[ . 1 . 2]" 1
69 1 24 TYR QD 1 25 ILE HA 5.000 . 5.000 3.319 3.041 3.618 . 0 0 "[ . 1 . 2]" 1
70 1 24 TYR QD 1 25 ILE H 5.000 . 5.000 3.099 3.009 3.178 . 0 0 "[ . 1 . 2]" 1
71 1 24 TYR QD 1 26 CYS HA 6.000 . 6.000 4.432 4.186 4.762 . 0 0 "[ . 1 . 2]" 1
72 1 24 TYR QD 1 26 CYS H 5.000 . 5.000 3.445 3.073 3.755 . 0 0 "[ . 1 . 2]" 1
73 1 24 TYR QD 1 35 ARG QG 6.000 . 6.000 4.739 4.524 4.770 . 0 0 "[ . 1 . 2]" 1
74 1 24 TYR QD 1 36 ASN HA 6.000 . 6.000 5.245 4.875 5.360 . 0 0 "[ . 1 . 2]" 1
75 1 24 TYR QE 1 25 ILE HA 6.000 . 6.000 4.632 4.452 4.832 . 0 0 "[ . 1 . 2]" 1
76 1 24 TYR QE 1 25 ILE H 6.000 . 6.000 5.346 5.308 5.360 . 0 0 "[ . 1 . 2]" 1
77 1 24 TYR QE 1 26 CYS H 5.000 . 5.000 4.181 3.884 4.395 . 0 0 "[ . 1 . 2]" 1
78 1 24 TYR QE 1 35 ARG QG 6.000 . 6.000 3.061 2.693 3.471 . 0 0 "[ . 1 . 2]" 1
79 1 24 TYR QE 1 36 ASN HA 6.000 . 6.000 3.590 2.977 4.266 . 0 0 "[ . 1 . 2]" 1
80 1 24 TYR H 1 24 TYR QD 5.000 . 5.000 2.595 2.329 2.980 . 0 0 "[ . 1 . 2]" 1
81 1 24 TYR H 1 24 TYR QE 6.000 . 6.000 3.902 3.786 4.112 . 0 0 "[ . 1 . 2]" 1
82 1 25 ILE MD 1 27 PHE QD 6.000 . 6.500 4.591 4.122 4.824 . 0 0 "[ . 1 . 2]" 1
83 1 25 ILE MD 1 27 PHE QE 6.000 . 6.500 3.370 2.686 3.838 . 0 0 "[ . 1 . 2]" 1
84 1 25 ILE MG 1 27 PHE QD 6.000 . 6.500 3.499 3.114 3.970 . 0 0 "[ . 1 . 2]" 1
85 1 25 ILE MG 1 27 PHE QE 6.000 . 6.500 2.313 1.955 3.087 . 0 0 "[ . 1 . 2]" 1
86 1 27 PHE HB2 1 27 PHE QE 5.000 . 5.000 4.433 4.417 4.467 . 0 0 "[ . 1 . 2]" 1
87 1 27 PHE H 1 27 PHE QD 5.000 . 5.000 2.820 2.249 3.308 . 0 0 "[ . 1 . 2]" 1
88 1 28 CYS HB3 1 32 PHE QD 5.000 . 5.000 3.837 2.656 4.350 . 0 0 "[ . 1 . 2]" 1
89 1 29 LEU QB 1 31 ALA H 5.000 . 5.000 2.296 2.216 2.410 . 0 0 "[ . 1 . 2]" 1
90 1 29 LEU QB 1 32 PHE QD 5.000 . 5.000 2.033 1.940 2.136 . 0 0 "[ . 1 . 2]" 1
91 1 29 LEU QB 1 32 PHE QE 6.000 . 6.000 2.809 2.115 3.362 . 0 0 "[ . 1 . 2]" 1
92 1 29 LEU QB 1 32 PHE HZ 6.000 . 6.000 4.372 3.747 4.989 . 0 0 "[ . 1 . 2]" 1
93 1 29 LEU MD2 1 32 PHE QD 6.000 . 6.500 3.749 2.956 4.521 . 0 0 "[ . 1 . 2]" 1
94 1 29 LEU MD1 1 32 PHE QD 6.000 . 6.500 3.950 2.880 4.544 . 0 0 "[ . 1 . 2]" 1
95 1 29 LEU QD 1 32 PHE QE 6.000 . 8.500 2.546 1.834 4.185 . 0 0 "[ . 1 . 2]" 1
96 1 29 LEU HG 1 32 PHE QD 6.000 . 6.000 4.216 3.237 4.674 . 0 0 "[ . 1 . 2]" 1
97 1 29 LEU HG 1 32 PHE QE 6.000 . 6.000 4.216 3.541 4.970 . 0 0 "[ . 1 . 2]" 1
98 1 29 LEU H 1 32 PHE QD 5.000 . 5.000 3.357 1.986 3.962 . 0 0 "[ . 1 . 2]" 1
99 1 31 ALA MB 1 32 PHE QD 6.000 . 6.500 2.786 2.442 3.963 . 0 0 "[ . 1 . 2]" 1
100 1 31 ALA MB 1 32 PHE QE 6.000 . 6.500 2.990 2.456 4.215 . 0 0 "[ . 1 . 2]" 1
101 1 31 ALA H 1 32 PHE QD 5.000 . 5.000 2.692 2.255 4.167 . 0 0 "[ . 1 . 2]" 1
102 1 31 ALA H 1 32 PHE QE 6.000 . 6.000 4.176 3.476 5.349 . 0 0 "[ . 1 . 2]" 1
103 1 32 PHE HA 1 33 GLU QB 5.000 . 5.000 3.740 3.712 3.798 . 0 0 "[ . 1 . 2]" 1
104 1 32 PHE HB2 1 32 PHE QD 3.300 . 3.300 2.536 2.298 2.656 . 0 0 "[ . 1 . 2]" 1
105 1 32 PHE QD 1 33 GLU H 5.000 . 5.000 3.739 3.229 4.093 . 0 0 "[ . 1 . 2]" 1
106 1 32 PHE QD 1 39 THR H 5.000 . 5.000 4.259 3.758 4.472 . 0 0 "[ . 1 . 2]" 1
107 1 32 PHE QD 1 40 HIS HA 5.000 . 5.000 3.265 1.999 3.761 . 0 0 "[ . 1 . 2]" 1
108 1 32 PHE QD 1 40 HIS QB 6.000 . 6.000 4.119 3.233 4.618 . 0 0 "[ . 1 . 2]" 1
109 1 32 PHE QD 1 40 HIS HE1 6.000 . 6.000 5.179 4.899 5.347 . 0 0 "[ . 1 . 2]" 1
110 1 32 PHE QD 1 41 LYS H 5.000 . 5.000 4.295 3.521 4.461 . 0 0 "[ . 1 . 2]" 1
111 1 32 PHE QE 1 40 HIS HA 5.000 . 5.000 4.183 3.380 4.458 . 0 0 "[ . 1 . 2]" 1
112 1 32 PHE QE 1 40 HIS QB 6.000 . 6.000 3.906 3.090 4.291 . 0 0 "[ . 1 . 2]" 1
113 1 32 PHE QE 1 40 HIS HE1 5.000 . 5.000 3.535 3.112 4.152 . 0 0 "[ . 1 . 2]" 1
114 1 32 PHE H 1 32 PHE QD 5.000 . 5.000 2.705 2.344 3.517 . 0 0 "[ . 1 . 2]" 1
115 1 32 PHE H 1 32 PHE QE 6.000 . 6.000 4.918 4.621 5.242 . 0 0 "[ . 1 . 2]" 1
116 1 32 PHE HZ 1 40 HIS QB 6.000 . 6.000 5.186 4.637 5.351 . 0 0 "[ . 1 . 2]" 1
117 1 33 GLU HA 1 33 GLU QG 3.300 . 3.300 2.170 2.006 2.387 . 0 0 "[ . 1 . 2]" 1
118 1 33 GLU QB 1 34 GLY H 3.300 . 3.300 2.931 2.819 2.951 . 0 0 "[ . 1 . 2]" 1
119 1 33 GLU QB 1 39 THR HB 5.000 . 5.000 2.348 2.029 2.688 . 0 0 "[ . 1 . 2]" 1
120 1 33 GLU QB 1 39 THR MG 6.000 . 6.500 2.597 2.270 2.960 . 0 0 "[ . 1 . 2]" 1
121 1 33 GLU QB 1 41 LYS HA 5.000 . 5.000 4.258 2.975 4.457 . 0 0 "[ . 1 . 2]" 1
122 1 33 GLU QB 1 41 LYS HB3 6.000 . 6.000 4.430 3.496 4.930 . 0 0 "[ . 1 . 2]" 1
123 1 33 GLU QB 1 41 LYS HB2 5.000 . 5.000 3.884 2.364 4.460 . 0 0 "[ . 1 . 2]" 1
124 1 33 GLU QB 1 41 LYS QE 5.000 . 5.000 3.194 1.944 3.913 . 0 0 "[ . 1 . 2]" 1
125 1 33 GLU QB 1 41 LYS QG 5.000 . 6.000 1.944 1.825 2.165 . 0 0 "[ . 1 . 2]" 1
126 1 33 GLU QG 1 34 GLY H 3.300 . 3.300 2.111 1.980 2.855 . 0 0 "[ . 1 . 2]" 1
127 1 33 GLU QG 1 39 THR MG 6.000 . 6.500 4.131 3.663 4.664 . 0 0 "[ . 1 . 2]" 1
128 1 33 GLU H 1 33 GLU QB 3.300 . 3.300 2.647 2.589 2.662 . 0 0 "[ . 1 . 2]" 1
129 1 35 ARG QG 1 36 ASN HD21 6.000 . 6.000 4.865 3.854 5.346 . 0 0 "[ . 1 . 2]" 1
130 1 35 ARG QG 1 36 ASN HD22 6.000 . 6.000 4.202 3.454 4.796 . 0 0 "[ . 1 . 2]" 1
131 1 39 THR HA 1 40 HIS QB 5.000 . 5.000 4.034 3.862 4.126 . 0 0 "[ . 1 . 2]" 1
132 1 39 THR MG 1 40 HIS QB 6.000 . 6.500 4.256 3.796 4.510 . 0 0 "[ . 1 . 2]" 1
133 1 41 LYS HB2 1 41 LYS QE 5.000 . 5.000 3.734 2.978 4.347 . 0 0 "[ . 1 . 2]" 1
134 1 41 LYS H 1 41 LYS QD 6.000 . 6.000 4.177 3.862 4.569 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 285
_Distance_constraint_stats_list.Viol_count 292
_Distance_constraint_stats_list.Viol_total 82.729
_Distance_constraint_stats_list.Viol_max 0.121
_Distance_constraint_stats_list.Viol_rms 0.0050
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0142
_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 20 0 "[ . 1 . 2]"
1 4 ASP 0.182 0.029 10 0 "[ . 1 . 2]"
1 5 GLN 0.002 0.002 20 0 "[ . 1 . 2]"
1 6 CYS 0.280 0.025 12 0 "[ . 1 . 2]"
1 7 ALA 0.121 0.018 16 0 "[ . 1 . 2]"
1 8 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PRO 0.002 0.002 4 0 "[ . 1 . 2]"
1 11 CYS 0.109 0.040 7 0 "[ . 1 . 2]"
1 12 GLN 0.033 0.009 19 0 "[ . 1 . 2]"
1 13 ASN 0.169 0.016 9 0 "[ . 1 . 2]"
1 14 GLY 0.238 0.039 5 0 "[ . 1 . 2]"
1 15 GLY 0.336 0.039 5 0 "[ . 1 . 2]"
1 16 SER 0.092 0.040 7 0 "[ . 1 . 2]"
1 17 CYS 0.174 0.025 12 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ASP 0.144 0.013 3 0 "[ . 1 . 2]"
1 20 GLN 0.219 0.030 3 0 "[ . 1 . 2]"
1 21 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 SER 0.193 0.030 3 0 "[ . 1 . 2]"
1 24 TYR 0.026 0.009 16 0 "[ . 1 . 2]"
1 25 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 CYS 0.360 0.025 5 0 "[ . 1 . 2]"
1 27 PHE 0.301 0.025 5 0 "[ . 1 . 2]"
1 28 CYS 0.520 0.050 1 0 "[ . 1 . 2]"
1 29 LEU 1.227 0.121 4 0 "[ . 1 . 2]"
1 30 PRO 0.127 0.034 13 0 "[ . 1 . 2]"
1 31 ALA 0.594 0.121 4 0 "[ . 1 . 2]"
1 32 PHE 0.985 0.046 6 0 "[ . 1 . 2]"
1 33 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ASN 0.382 0.027 4 0 "[ . 1 . 2]"
1 37 CYS 0.562 0.050 1 0 "[ . 1 . 2]"
1 38 GLU 0.143 0.018 1 0 "[ . 1 . 2]"
1 39 THR 0.176 0.021 16 0 "[ . 1 . 2]"
1 40 HIS 0.019 0.007 12 0 "[ . 1 . 2]"
1 41 LYS 0.106 0.066 9 0 "[ . 1 . 2]"
1 42 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ASP 0.099 0.066 9 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 SER HA 1 1 SER HG 2.700 . 3.700 3.212 2.484 3.700 . 20 0 "[ . 1 . 2]" 2
2 1 4 ASP HA 1 7 ALA MB 6.000 . 6.500 3.729 2.471 5.415 . 0 0 "[ . 1 . 2]" 2
3 1 4 ASP HB2 1 5 GLN H 5.000 . 5.000 4.600 4.153 4.695 . 0 0 "[ . 1 . 2]" 2
4 1 4 ASP HB3 1 5 GLN H 5.000 . 5.000 4.212 3.867 4.467 . 0 0 "[ . 1 . 2]" 2
5 1 4 ASP HB2 1 7 ALA MB 5.000 . 5.500 4.018 3.628 4.580 . 0 0 "[ . 1 . 2]" 2
6 1 4 ASP HB3 1 7 ALA MB 5.000 . 5.500 3.125 2.260 4.517 . 0 0 "[ . 1 . 2]" 2
7 1 4 ASP HB3 1 7 ALA H 6.000 . 6.000 4.739 3.680 5.905 . 0 0 "[ . 1 . 2]" 2
8 1 4 ASP HB2 1 7 ALA H 6.000 . 6.000 5.899 5.173 6.014 0.014 12 0 "[ . 1 . 2]" 2
9 1 4 ASP H 1 4 ASP HB3 3.300 . 3.300 2.926 2.431 3.329 0.029 10 0 "[ . 1 . 2]" 2
10 1 4 ASP H 1 4 ASP HB2 3.300 . 3.300 2.527 2.028 3.103 . 0 0 "[ . 1 . 2]" 2
11 1 4 ASP H 1 5 GLN H 5.000 . 5.000 3.636 2.803 4.375 . 0 0 "[ . 1 . 2]" 2
12 1 4 ASP H 1 7 ALA MB 6.000 . 6.500 5.089 4.846 5.401 . 0 0 "[ . 1 . 2]" 2
13 1 5 GLN HA 1 5 GLN HE21 5.000 . 5.000 3.894 2.110 4.992 . 0 0 "[ . 1 . 2]" 2
14 1 5 GLN HA 1 5 GLN HE22 6.000 . 6.000 4.674 2.980 5.687 . 0 0 "[ . 1 . 2]" 2
15 1 5 GLN HA 1 24 TYR QB 6.000 . 7.000 4.258 3.884 4.783 . 0 0 "[ . 1 . 2]" 2
16 1 5 GLN H 1 5 GLN HE21 5.000 . 5.000 3.429 2.366 4.137 . 0 0 "[ . 1 . 2]" 2
17 1 5 GLN H 1 5 GLN HE22 5.000 . 5.000 3.827 2.989 5.002 0.002 20 0 "[ . 1 . 2]" 2
18 1 5 GLN H 1 6 CYS H 3.300 . 3.300 2.443 1.996 2.863 . 0 0 "[ . 1 . 2]" 2
19 1 6 CYS HA 1 8 SER H 5.000 . 5.000 4.041 3.156 4.499 . 0 0 "[ . 1 . 2]" 2
20 1 6 CYS HA 1 9 SER H 5.000 . 5.000 3.573 3.233 3.831 . 0 0 "[ . 1 . 2]" 2
21 1 6 CYS HA 1 10 PRO HD2 5.000 . 5.000 2.611 2.275 3.439 . 0 0 "[ . 1 . 2]" 2
22 1 6 CYS HA 1 10 PRO HD3 5.000 . 5.000 2.594 2.269 3.829 . 0 0 "[ . 1 . 2]" 2
23 1 6 CYS HA 1 10 PRO HG2 6.000 . 6.000 3.838 3.357 5.162 . 0 0 "[ . 1 . 2]" 2
24 1 6 CYS HA 1 10 PRO HG3 6.000 . 6.000 3.269 2.710 4.960 . 0 0 "[ . 1 . 2]" 2
25 1 6 CYS HA 1 17 CYS HB3 5.000 . 5.000 4.493 3.560 5.025 0.025 12 0 "[ . 1 . 2]" 2
26 1 6 CYS HA 1 17 CYS HB2 6.000 . 6.000 4.762 4.081 5.259 . 0 0 "[ . 1 . 2]" 2
27 1 6 CYS QB 1 9 SER H 5.000 . 6.000 4.646 3.934 5.060 . 0 0 "[ . 1 . 2]" 2
28 1 6 CYS H 1 6 CYS HB2 3.300 . 3.300 2.545 2.288 2.915 . 0 0 "[ . 1 . 2]" 2
29 1 6 CYS H 1 7 ALA MB 6.000 . 6.500 4.140 3.496 4.550 . 0 0 "[ . 1 . 2]" 2
30 1 6 CYS H 1 7 ALA H 3.300 . 3.300 3.114 2.407 3.318 0.018 16 0 "[ . 1 . 2]" 2
31 1 6 CYS H 1 19 ASP HB3 6.000 . 6.000 4.206 3.780 4.576 . 0 0 "[ . 1 . 2]" 2
32 1 6 CYS H 1 19 ASP HB2 5.000 . 5.000 4.997 4.904 5.011 0.011 4 0 "[ . 1 . 2]" 2
33 1 7 ALA MB 1 8 SER HA 6.000 . 6.500 3.984 3.875 4.304 . 0 0 "[ . 1 . 2]" 2
34 1 7 ALA MB 1 9 SER H 6.000 . 6.500 4.262 4.003 4.900 . 0 0 "[ . 1 . 2]" 2
35 1 8 SER H 1 9 SER H 3.300 . 3.300 2.642 1.996 2.823 . 0 0 "[ . 1 . 2]" 2
36 1 8 SER H 1 10 PRO HD2 6.000 . 6.000 4.752 3.710 5.233 . 0 0 "[ . 1 . 2]" 2
37 1 8 SER H 1 10 PRO HD3 6.000 . 6.000 3.274 2.444 3.724 . 0 0 "[ . 1 . 2]" 2
38 1 9 SER HA 1 10 PRO HD3 5.000 . 5.000 2.947 2.804 3.263 . 0 0 "[ . 1 . 2]" 2
39 1 9 SER HA 1 10 PRO HD2 5.000 . 5.000 2.255 2.159 2.535 . 0 0 "[ . 1 . 2]" 2
40 1 9 SER H 1 9 SER HA 2.700 . 2.700 2.362 2.358 2.364 . 0 0 "[ . 1 . 2]" 2
41 1 9 SER H 1 10 PRO HD2 5.000 . 5.000 3.372 2.875 3.591 . 0 0 "[ . 1 . 2]" 2
42 1 9 SER H 1 10 PRO HD3 5.000 . 5.000 2.773 2.446 2.932 . 0 0 "[ . 1 . 2]" 2
43 1 10 PRO HB2 1 36 ASN HD21 6.000 . 6.000 2.758 1.994 4.813 . 0 0 "[ . 1 . 2]" 2
44 1 10 PRO HB3 1 36 ASN HD21 6.000 . 6.000 4.133 3.161 6.002 0.002 4 0 "[ . 1 . 2]" 2
45 1 10 PRO QB 1 36 ASN HD22 6.000 . 7.000 2.610 2.034 3.773 . 0 0 "[ . 1 . 2]" 2
46 1 10 PRO HD3 1 11 CYS H 5.000 . 5.000 3.839 3.778 3.961 . 0 0 "[ . 1 . 2]" 2
47 1 10 PRO HD2 1 11 CYS H 5.000 . 5.000 2.617 2.525 2.813 . 0 0 "[ . 1 . 2]" 2
48 1 10 PRO HG3 1 11 CYS H 5.000 . 5.000 4.154 3.973 4.491 . 0 0 "[ . 1 . 2]" 2
49 1 10 PRO HG2 1 11 CYS H 5.000 . 5.000 2.775 2.544 3.219 . 0 0 "[ . 1 . 2]" 2
50 1 11 CYS HA 1 12 GLN H 2.700 . 2.700 2.278 2.197 2.435 . 0 0 "[ . 1 . 2]" 2
51 1 11 CYS HA 1 36 ASN HA 5.000 . 5.000 3.061 2.609 3.524 . 0 0 "[ . 1 . 2]" 2
52 1 11 CYS HA 1 36 ASN HB3 5.000 . 5.000 3.446 2.134 4.257 . 0 0 "[ . 1 . 2]" 2
53 1 11 CYS HB3 1 15 GLY QA 3.300 . 4.300 2.846 2.450 3.459 . 0 0 "[ . 1 . 2]" 2
54 1 11 CYS HB3 1 15 GLY H 5.000 . 5.000 3.760 3.424 4.410 . 0 0 "[ . 1 . 2]" 2
55 1 11 CYS HB3 1 16 SER H 5.000 . 5.000 4.452 4.140 5.040 0.040 7 0 "[ . 1 . 2]" 2
56 1 11 CYS HB3 1 26 CYS HA 5.000 . 5.000 3.803 3.312 5.003 0.003 7 0 "[ . 1 . 2]" 2
57 1 11 CYS HB3 1 26 CYS HB3 5.000 . 5.000 2.761 2.395 3.082 . 0 0 "[ . 1 . 2]" 2
58 1 11 CYS HB3 1 26 CYS HB2 5.000 . 5.000 4.292 4.010 4.516 . 0 0 "[ . 1 . 2]" 2
59 1 11 CYS HB2 1 15 GLY QA 5.000 . 6.000 3.964 3.640 4.428 . 0 0 "[ . 1 . 2]" 2
60 1 11 CYS HB2 1 15 GLY H 5.000 . 5.000 4.269 3.817 5.015 0.015 7 0 "[ . 1 . 2]" 2
61 1 11 CYS HB2 1 17 CYS HB3 5.000 . 5.000 4.507 4.053 4.854 . 0 0 "[ . 1 . 2]" 2
62 1 11 CYS HB2 1 17 CYS HB2 6.000 . 6.000 2.825 2.343 3.277 . 0 0 "[ . 1 . 2]" 2
63 1 11 CYS H 1 11 CYS HB2 2.700 . 2.700 2.455 2.305 2.505 . 0 0 "[ . 1 . 2]" 2
64 1 11 CYS H 1 17 CYS HB2 5.000 . 5.000 3.250 2.753 4.036 . 0 0 "[ . 1 . 2]" 2
65 1 12 GLN HA 1 13 ASN H 3.300 . 3.300 2.696 2.522 2.953 . 0 0 "[ . 1 . 2]" 2
66 1 12 GLN HA 1 14 GLY H 5.000 . 5.000 3.436 3.188 3.922 . 0 0 "[ . 1 . 2]" 2
67 1 12 GLN HE21 1 36 ASN HB3 5.000 . 5.000 4.252 2.518 5.002 0.002 20 0 "[ . 1 . 2]" 2
68 1 12 GLN HE22 1 38 GLU HB3 5.000 . 5.000 4.259 2.948 5.009 0.009 19 0 "[ . 1 . 2]" 2
69 1 12 GLN HE22 1 38 GLU HB2 6.000 . 6.000 4.788 2.802 6.002 0.002 17 0 "[ . 1 . 2]" 2
70 1 12 GLN QG 1 13 ASN HD21 5.000 . 6.000 4.312 2.719 5.367 . 0 0 "[ . 1 . 2]" 2
71 1 12 GLN QG 1 13 ASN HD22 5.000 . 6.000 4.486 3.155 5.348 . 0 0 "[ . 1 . 2]" 2
72 1 12 GLN QG 1 38 GLU HA 3.300 . 4.300 3.612 2.474 3.855 . 0 0 "[ . 1 . 2]" 2
73 1 12 GLN H 1 12 GLN HG3 5.000 . 5.000 3.753 2.283 4.535 . 0 0 "[ . 1 . 2]" 2
74 1 12 GLN H 1 12 GLN HG2 5.000 . 5.000 3.687 1.996 4.918 . 0 0 "[ . 1 . 2]" 2
75 1 12 GLN H 1 15 GLY H 5.000 . 5.000 4.314 3.670 4.863 . 0 0 "[ . 1 . 2]" 2
76 1 12 GLN H 1 36 ASN HA 5.000 . 5.000 3.981 3.635 4.795 . 0 0 "[ . 1 . 2]" 2
77 1 12 GLN H 1 37 CYS HB3 5.000 . 5.000 3.654 3.265 4.180 . 0 0 "[ . 1 . 2]" 2
78 1 12 GLN H 1 37 CYS HB2 2.700 . 2.700 2.101 1.977 2.700 . 0 0 "[ . 1 . 2]" 2
79 1 13 ASN HB3 1 32 PHE HZ 6.000 . 6.000 4.299 3.296 4.708 . 0 0 "[ . 1 . 2]" 2
80 1 13 ASN HB2 1 32 PHE HZ 6.000 . 6.000 5.880 5.046 6.016 0.016 9 0 "[ . 1 . 2]" 2
81 1 13 ASN HB2 1 37 CYS HB3 6.000 . 6.000 2.441 1.989 2.930 . 0 0 "[ . 1 . 2]" 2
82 1 13 ASN HD21 1 37 CYS HB3 5.000 . 5.000 3.157 1.993 4.713 . 0 0 "[ . 1 . 2]" 2
83 1 13 ASN HD21 1 37 CYS HB2 6.000 . 6.000 4.150 2.899 5.953 . 0 0 "[ . 1 . 2]" 2
84 1 13 ASN HD21 1 38 GLU HA 5.000 . 5.000 3.789 2.473 5.014 0.014 1 0 "[ . 1 . 2]" 2
85 1 13 ASN HD22 1 38 GLU HA 5.000 . 5.000 3.361 2.716 3.720 . 0 0 "[ . 1 . 2]" 2
86 1 13 ASN H 1 13 ASN HD21 5.000 . 5.000 3.937 2.384 4.839 . 0 0 "[ . 1 . 2]" 2
87 1 13 ASN H 1 13 ASN HD22 5.000 . 5.000 4.352 3.411 4.914 . 0 0 "[ . 1 . 2]" 2
88 1 13 ASN H 1 14 GLY H 3.300 . 3.300 2.847 2.766 2.997 . 0 0 "[ . 1 . 2]" 2
89 1 13 ASN H 1 15 GLY H 5.000 . 5.000 4.400 4.044 4.683 . 0 0 "[ . 1 . 2]" 2
90 1 14 GLY HA2 1 29 LEU MD1 5.000 . 7.500 6.099 5.070 6.270 . 0 0 "[ . 1 . 2]" 2
91 1 14 GLY HA3 1 29 LEU MD1 4.300 . 6.800 4.873 3.904 5.273 . 0 0 "[ . 1 . 2]" 2
92 1 14 GLY H 1 15 GLY H 2.700 . 2.700 2.707 2.655 2.739 0.039 5 0 "[ . 1 . 2]" 2
93 1 15 GLY HA3 1 16 SER H 3.300 . 3.300 2.877 2.681 3.133 . 0 0 "[ . 1 . 2]" 2
94 1 15 GLY HA2 1 16 SER H 2.700 . 2.700 2.381 2.229 2.537 . 0 0 "[ . 1 . 2]" 2
95 1 15 GLY QA 1 27 PHE H 5.000 . 6.000 3.801 3.431 4.276 . 0 0 "[ . 1 . 2]" 2
96 1 15 GLY HA2 1 28 CYS HA 3.300 . 3.300 2.734 2.349 3.317 0.017 3 0 "[ . 1 . 2]" 2
97 1 15 GLY HA3 1 28 CYS HA 3.300 . 3.300 2.984 2.300 3.313 0.013 14 0 "[ . 1 . 2]" 2
98 1 15 GLY H 1 15 GLY HA3 2.700 . 2.700 2.384 2.348 2.427 . 0 0 "[ . 1 . 2]" 2
99 1 16 SER H 1 26 CYS HA 5.000 . 5.000 4.589 4.272 5.015 0.015 5 0 "[ . 1 . 2]" 2
100 1 16 SER H 1 27 PHE HB3 6.000 . 6.000 3.552 3.274 4.497 . 0 0 "[ . 1 . 2]" 2
101 1 16 SER H 1 27 PHE HB2 5.000 . 5.000 2.543 2.143 3.140 . 0 0 "[ . 1 . 2]" 2
102 1 16 SER H 1 27 PHE H 3.300 . 3.300 2.743 2.417 3.130 . 0 0 "[ . 1 . 2]" 2
103 1 17 CYS HA 1 26 CYS HA 2.700 . 2.700 2.527 2.271 2.710 0.010 18 0 "[ . 1 . 2]" 2
104 1 17 CYS HA 1 27 PHE H 5.000 . 5.000 3.687 3.362 3.927 . 0 0 "[ . 1 . 2]" 2
105 1 17 CYS H 1 17 CYS HB3 2.700 . 2.700 2.488 2.344 2.669 . 0 0 "[ . 1 . 2]" 2
106 1 17 CYS H 1 17 CYS HB2 2.700 . 2.700 2.596 2.375 2.712 0.012 12 0 "[ . 1 . 2]" 2
107 1 17 CYS H 1 26 CYS HA 5.000 . 5.000 4.798 4.495 5.010 0.010 10 0 "[ . 1 . 2]" 2
108 1 18 LYS HB2 1 25 ILE MD 6.000 . 6.500 4.730 4.148 5.413 . 0 0 "[ . 1 . 2]" 2
109 1 18 LYS HB3 1 25 ILE MD 6.000 . 6.500 4.525 3.958 4.970 . 0 0 "[ . 1 . 2]" 2
110 1 18 LYS HB2 1 25 ILE MG 6.000 . 6.500 2.210 1.851 2.791 . 0 0 "[ . 1 . 2]" 2
111 1 18 LYS HB3 1 25 ILE MG 6.000 . 6.500 2.120 1.929 2.402 . 0 0 "[ . 1 . 2]" 2
112 1 18 LYS H 1 24 TYR HB3 6.000 . 6.000 5.449 5.028 5.771 . 0 0 "[ . 1 . 2]" 2
113 1 18 LYS H 1 24 TYR HB2 6.000 . 6.000 3.869 3.504 4.162 . 0 0 "[ . 1 . 2]" 2
114 1 18 LYS H 1 25 ILE MG 5.000 . 5.500 2.730 2.311 2.959 . 0 0 "[ . 1 . 2]" 2
115 1 18 LYS H 1 25 ILE H 3.300 . 3.300 2.814 2.294 3.152 . 0 0 "[ . 1 . 2]" 2
116 1 18 LYS H 1 26 CYS HA 5.000 . 5.000 3.548 3.066 3.741 . 0 0 "[ . 1 . 2]" 2
117 1 19 ASP HA 1 19 ASP HB3 2.700 . 2.700 2.464 2.458 2.482 . 0 0 "[ . 1 . 2]" 2
118 1 19 ASP HA 1 24 TYR HA 5.000 . 5.000 2.899 2.358 3.298 . 0 0 "[ . 1 . 2]" 2
119 1 19 ASP HA 1 24 TYR QB 5.000 . 6.000 3.380 3.111 3.612 . 0 0 "[ . 1 . 2]" 2
120 1 19 ASP H 1 19 ASP HB3 2.700 . 2.700 2.608 2.512 2.713 0.013 3 0 "[ . 1 . 2]" 2
121 1 20 GLN HA 1 21 LEU H 3.300 . 3.300 2.691 2.298 2.933 . 0 0 "[ . 1 . 2]" 2
122 1 20 GLN HB3 1 21 LEU H 5.000 . 5.000 4.038 1.991 4.490 . 0 0 "[ . 1 . 2]" 2
123 1 20 GLN HB3 1 24 TYR HA 5.000 . 5.000 4.651 3.951 5.009 0.009 16 0 "[ . 1 . 2]" 2
124 1 20 GLN HB3 1 25 ILE MD 5.000 . 5.500 4.545 4.431 4.584 . 0 0 "[ . 1 . 2]" 2
125 1 20 GLN HB3 1 25 ILE MG 6.000 . 6.500 4.178 3.958 4.422 . 0 0 "[ . 1 . 2]" 2
126 1 20 GLN HB2 1 21 LEU H 5.000 . 5.000 4.220 3.384 4.579 . 0 0 "[ . 1 . 2]" 2
127 1 20 GLN HB2 1 24 TYR HA 5.000 . 5.000 2.910 2.251 3.281 . 0 0 "[ . 1 . 2]" 2
128 1 20 GLN HB2 1 25 ILE MD 5.000 . 5.500 4.552 4.281 4.601 . 0 0 "[ . 1 . 2]" 2
129 1 20 GLN HB2 1 25 ILE MG 5.000 . 5.500 3.544 3.149 3.845 . 0 0 "[ . 1 . 2]" 2
130 1 20 GLN HE21 1 25 ILE MD 6.000 . 6.500 3.746 2.781 5.245 . 0 0 "[ . 1 . 2]" 2
131 1 20 GLN HE21 1 25 ILE MG 6.000 . 6.500 3.597 2.538 4.353 . 0 0 "[ . 1 . 2]" 2
132 1 20 GLN HE22 1 25 ILE MD 6.000 . 6.500 4.292 2.599 5.255 . 0 0 "[ . 1 . 2]" 2
133 1 20 GLN HE22 1 25 ILE MG 6.000 . 6.500 4.306 3.669 4.736 . 0 0 "[ . 1 . 2]" 2
134 1 20 GLN H 1 20 GLN HB2 3.300 . 3.300 2.384 2.205 2.573 . 0 0 "[ . 1 . 2]" 2
135 1 20 GLN H 1 23 SER H 5.000 . 5.000 4.582 3.091 5.030 0.030 3 0 "[ . 1 . 2]" 2
136 1 20 GLN H 1 24 TYR HA 3.300 . 3.300 2.348 2.000 2.697 . 0 0 "[ . 1 . 2]" 2
137 1 20 GLN H 1 24 TYR HB3 5.000 . 5.000 4.171 3.783 4.626 . 0 0 "[ . 1 . 2]" 2
138 1 20 GLN H 1 24 TYR HB2 5.000 . 5.000 4.534 4.144 4.941 . 0 0 "[ . 1 . 2]" 2
139 1 20 GLN H 1 25 ILE H 5.000 . 5.000 4.209 3.931 4.687 . 0 0 "[ . 1 . 2]" 2
140 1 21 LEU H 1 21 LEU MD2 5.000 . 5.500 3.529 2.179 4.590 . 0 0 "[ . 1 . 2]" 2
141 1 21 LEU H 1 21 LEU MD1 5.000 . 5.500 3.769 1.975 4.477 . 0 0 "[ . 1 . 2]" 2
142 1 22 GLN HA 1 23 SER H 5.000 . 5.000 3.464 2.991 3.599 . 0 0 "[ . 1 . 2]" 2
143 1 22 GLN H 1 23 SER H 5.000 . 5.000 3.350 2.069 4.109 . 0 0 "[ . 1 . 2]" 2
144 1 23 SER HA 1 24 TYR H 3.300 . 3.300 2.762 2.465 2.910 . 0 0 "[ . 1 . 2]" 2
145 1 24 TYR HA 1 25 ILE HB 5.000 . 5.000 4.224 4.196 4.253 . 0 0 "[ . 1 . 2]" 2
146 1 24 TYR HA 1 25 ILE MG 6.000 . 6.500 3.508 3.414 3.593 . 0 0 "[ . 1 . 2]" 2
147 1 24 TYR HA 1 25 ILE H 2.700 . 2.700 2.516 2.489 2.544 . 0 0 "[ . 1 . 2]" 2
148 1 24 TYR HB3 1 25 ILE H 5.000 . 5.000 3.760 3.737 3.788 . 0 0 "[ . 1 . 2]" 2
149 1 24 TYR HB2 1 25 ILE H 3.300 . 3.300 2.380 2.339 2.428 . 0 0 "[ . 1 . 2]" 2
150 1 24 TYR QB 1 26 CYS HA 5.000 . 6.000 5.365 5.353 5.384 . 0 0 "[ . 1 . 2]" 2
151 1 25 ILE HA 1 26 CYS HA 5.000 . 5.000 4.492 4.482 4.502 . 0 0 "[ . 1 . 2]" 2
152 1 25 ILE HA 1 26 CYS HB3 6.000 . 6.000 5.687 5.661 5.713 . 0 0 "[ . 1 . 2]" 2
153 1 25 ILE HA 1 26 CYS HB2 6.000 . 6.000 4.393 4.320 4.499 . 0 0 "[ . 1 . 2]" 2
154 1 25 ILE HA 1 26 CYS H 3.300 . 3.300 2.210 2.204 2.228 . 0 0 "[ . 1 . 2]" 2
155 1 25 ILE HB 1 26 CYS H 5.000 . 5.000 4.427 4.355 4.513 . 0 0 "[ . 1 . 2]" 2
156 1 25 ILE MD 1 26 CYS H 6.000 . 6.500 4.653 4.540 4.793 . 0 0 "[ . 1 . 2]" 2
157 1 25 ILE MD 1 27 PHE HZ 6.000 . 6.500 2.960 1.969 3.905 . 0 0 "[ . 1 . 2]" 2
158 1 25 ILE HG13 1 26 CYS H 5.000 . 5.000 3.185 2.984 3.428 . 0 0 "[ . 1 . 2]" 2
159 1 25 ILE HG12 1 26 CYS H 5.000 . 5.000 3.720 3.298 4.193 . 0 0 "[ . 1 . 2]" 2
160 1 25 ILE MG 1 26 CYS HA 6.000 . 6.500 4.167 4.016 4.226 . 0 0 "[ . 1 . 2]" 2
161 1 25 ILE MG 1 26 CYS H 5.000 . 5.500 4.088 4.024 4.154 . 0 0 "[ . 1 . 2]" 2
162 1 25 ILE MG 1 27 PHE HZ 6.000 . 6.500 3.319 2.514 3.725 . 0 0 "[ . 1 . 2]" 2
163 1 25 ILE H 1 25 ILE HG12 5.000 . 5.000 4.499 4.412 4.591 . 0 0 "[ . 1 . 2]" 2
164 1 25 ILE H 1 25 ILE HG13 5.000 . 5.000 4.634 4.567 4.710 . 0 0 "[ . 1 . 2]" 2
165 1 25 ILE H 1 26 CYS H 5.000 . 5.000 4.141 3.927 4.295 . 0 0 "[ . 1 . 2]" 2
166 1 26 CYS HA 1 26 CYS HB3 2.700 . 2.700 2.576 2.515 2.620 . 0 0 "[ . 1 . 2]" 2
167 1 26 CYS HB3 1 27 PHE H 3.300 . 3.300 3.307 3.193 3.325 0.025 5 0 "[ . 1 . 2]" 2
168 1 26 CYS HB3 1 36 ASN HA 5.000 . 5.000 4.018 3.200 4.935 . 0 0 "[ . 1 . 2]" 2
169 1 26 CYS HB3 1 37 CYS H 6.000 . 6.000 4.704 4.156 5.166 . 0 0 "[ . 1 . 2]" 2
170 1 26 CYS HB2 1 27 PHE HA 6.000 . 6.000 5.128 5.001 5.207 . 0 0 "[ . 1 . 2]" 2
171 1 26 CYS HB2 1 36 ASN HA 5.000 . 5.000 3.593 2.771 4.500 . 0 0 "[ . 1 . 2]" 2
172 1 26 CYS HB2 1 37 CYS H 5.000 . 5.000 4.333 3.779 4.820 . 0 0 "[ . 1 . 2]" 2
173 1 26 CYS H 1 26 CYS HB2 2.700 . 2.700 2.231 2.174 2.313 . 0 0 "[ . 1 . 2]" 2
174 1 27 PHE HB3 1 28 CYS H 5.000 . 5.000 4.159 3.920 4.356 . 0 0 "[ . 1 . 2]" 2
175 1 27 PHE H 1 27 PHE HB2 3.300 . 3.300 2.236 2.171 2.413 . 0 0 "[ . 1 . 2]" 2
176 1 28 CYS HA 1 28 CYS HB3 2.700 . 2.700 2.487 2.451 2.535 . 0 0 "[ . 1 . 2]" 2
177 1 28 CYS HA 1 37 CYS HB2 6.000 . 6.000 5.247 4.272 6.050 0.050 1 0 "[ . 1 . 2]" 2
178 1 28 CYS HB3 1 29 LEU H 3.300 . 3.300 2.201 1.986 2.433 . 0 0 "[ . 1 . 2]" 2
179 1 28 CYS HB3 1 32 PHE HB3 3.300 . 3.300 2.965 2.334 3.337 0.037 1 0 "[ . 1 . 2]" 2
180 1 28 CYS HB3 1 32 PHE HB2 3.300 . 3.300 2.643 2.406 2.932 . 0 0 "[ . 1 . 2]" 2
181 1 28 CYS HB3 1 32 PHE H 5.000 . 5.000 4.653 4.270 5.027 0.027 5 0 "[ . 1 . 2]" 2
182 1 28 CYS HB2 1 32 PHE HB3 5.000 . 5.000 3.896 3.631 4.198 . 0 0 "[ . 1 . 2]" 2
183 1 28 CYS HB2 1 32 PHE H 5.000 . 5.000 4.836 4.548 5.008 0.008 1 0 "[ . 1 . 2]" 2
184 1 28 CYS H 1 28 CYS HB2 2.700 . 2.700 2.396 2.263 2.495 . 0 0 "[ . 1 . 2]" 2
185 1 29 LEU HA 1 30 PRO HD3 5.000 . 5.000 2.478 2.394 2.558 . 0 0 "[ . 1 . 2]" 2
186 1 29 LEU HA 1 30 PRO HD2 5.000 . 5.000 2.575 2.427 2.722 . 0 0 "[ . 1 . 2]" 2
187 1 29 LEU MD2 1 30 PRO HD2 6.000 . 6.500 3.195 1.961 4.127 . 0 0 "[ . 1 . 2]" 2
188 1 29 LEU MD1 1 30 PRO HD2 6.000 . 6.500 3.421 1.948 4.134 . 0 0 "[ . 1 . 2]" 2
189 1 29 LEU MD1 1 30 PRO HD3 6.000 . 6.500 4.037 2.645 5.262 . 0 0 "[ . 1 . 2]" 2
190 1 29 LEU MD2 1 30 PRO HD3 6.000 . 6.500 4.173 2.710 4.829 . 0 0 "[ . 1 . 2]" 2
191 1 29 LEU MD1 1 32 PHE HZ 6.000 . 8.500 4.767 3.395 6.562 . 0 0 "[ . 1 . 2]" 2
192 1 29 LEU HG 1 30 PRO HD3 5.000 . 5.000 4.010 2.815 5.034 0.034 13 0 "[ . 1 . 2]" 2
193 1 29 LEU HG 1 30 PRO HD2 5.000 . 5.000 3.052 1.985 4.468 . 0 0 "[ . 1 . 2]" 2
194 1 29 LEU HG 1 31 ALA H 5.000 . 5.000 4.597 4.246 5.121 0.121 4 0 "[ . 1 . 2]" 2
195 1 29 LEU HG 1 32 PHE HZ 6.000 . 6.000 5.899 5.275 6.046 0.046 6 0 "[ . 1 . 2]" 2
196 1 29 LEU H 1 29 LEU MD1 5.000 . 5.500 3.001 2.157 3.802 . 0 0 "[ . 1 . 2]" 2
197 1 29 LEU H 1 29 LEU MD2 5.000 . 5.500 3.486 1.983 4.015 . 0 0 "[ . 1 . 2]" 2
198 1 29 LEU H 1 29 LEU HG 5.000 . 5.000 3.626 2.138 4.294 . 0 0 "[ . 1 . 2]" 2
199 1 29 LEU H 1 32 PHE HB2 6.000 . 6.000 2.735 1.992 3.466 . 0 0 "[ . 1 . 2]" 2
200 1 30 PRO HA 1 30 PRO HB3 2.700 . 2.700 2.307 2.305 2.312 . 0 0 "[ . 1 . 2]" 2
201 1 30 PRO HA 1 32 PHE H 5.000 . 5.000 3.731 3.495 3.975 . 0 0 "[ . 1 . 2]" 2
202 1 30 PRO HD2 1 31 ALA H 6.000 . 6.000 2.861 2.754 2.931 . 0 0 "[ . 1 . 2]" 2
203 1 30 PRO HD3 1 31 ALA H 6.000 . 6.000 3.977 3.911 4.020 . 0 0 "[ . 1 . 2]" 2
204 1 31 ALA HA 1 32 PHE H 3.300 . 3.300 3.163 3.078 3.311 0.011 13 0 "[ . 1 . 2]" 2
205 1 31 ALA HA 1 41 LYS HB3 5.000 . 5.000 4.219 3.518 5.001 0.001 4 0 "[ . 1 . 2]" 2
206 1 31 ALA HA 1 41 LYS H 5.000 . 5.000 4.419 3.732 5.001 0.001 3 0 "[ . 1 . 2]" 2
207 1 31 ALA MB 1 32 PHE HZ 6.000 . 6.500 4.707 4.239 5.240 . 0 0 "[ . 1 . 2]" 2
208 1 31 ALA MB 1 40 HIS HA 6.000 . 6.500 4.952 4.563 5.365 . 0 0 "[ . 1 . 2]" 2
209 1 31 ALA MB 1 40 HIS HD2 5.000 . 5.500 3.552 2.855 4.581 . 0 0 "[ . 1 . 2]" 2
210 1 31 ALA MB 1 40 HIS HE1 6.000 . 6.500 4.680 3.894 5.312 . 0 0 "[ . 1 . 2]" 2
211 1 31 ALA H 1 32 PHE H 2.700 . 2.700 2.583 2.330 2.703 0.003 19 0 "[ . 1 . 2]" 2
212 1 32 PHE HA 1 33 GLU H 2.700 . 2.700 2.421 2.312 2.523 . 0 0 "[ . 1 . 2]" 2
213 1 32 PHE HA 1 40 HIS HA 2.700 . 2.700 2.398 2.102 2.628 . 0 0 "[ . 1 . 2]" 2
214 1 32 PHE HA 1 40 HIS HD2 5.000 . 5.000 3.875 3.135 5.000 0.000 1 0 "[ . 1 . 2]" 2
215 1 32 PHE HA 1 41 LYS QG 5.000 . 6.000 3.472 2.854 4.334 . 0 0 "[ . 1 . 2]" 2
216 1 32 PHE HA 1 41 LYS H 2.700 . 2.700 2.379 1.995 2.704 0.004 13 0 "[ . 1 . 2]" 2
217 1 32 PHE HB3 1 33 GLU H 5.000 . 5.000 2.643 2.391 2.954 . 0 0 "[ . 1 . 2]" 2
218 1 32 PHE HB3 1 37 CYS HA 5.000 . 5.000 3.617 3.385 3.811 . 0 0 "[ . 1 . 2]" 2
219 1 32 PHE HB3 1 40 HIS HA 5.000 . 5.000 4.114 3.860 4.375 . 0 0 "[ . 1 . 2]" 2
220 1 32 PHE HB2 1 33 GLU H 5.000 . 5.000 3.882 3.741 4.085 . 0 0 "[ . 1 . 2]" 2
221 1 32 PHE HB2 1 37 CYS HA 5.000 . 5.000 4.938 4.693 5.019 0.019 8 0 "[ . 1 . 2]" 2
222 1 32 PHE H 1 32 PHE HB2 2.700 . 2.700 2.388 2.277 2.480 . 0 0 "[ . 1 . 2]" 2
223 1 32 PHE HZ 1 40 HIS HA 6.000 . 6.000 5.480 5.028 5.668 . 0 0 "[ . 1 . 2]" 2
224 1 32 PHE HZ 1 40 HIS HE1 6.000 . 6.000 3.011 2.458 4.085 . 0 0 "[ . 1 . 2]" 2
225 1 33 GLU HA 1 34 GLY H 2.700 . 2.700 2.512 2.478 2.579 . 0 0 "[ . 1 . 2]" 2
226 1 33 GLU HA 1 37 CYS HA 5.000 . 5.000 4.419 4.136 4.731 . 0 0 "[ . 1 . 2]" 2
227 1 33 GLU H 1 34 GLY QA 6.000 . 7.000 4.502 4.476 4.530 . 0 0 "[ . 1 . 2]" 2
228 1 33 GLU H 1 37 CYS HA 5.000 . 5.000 3.891 3.577 4.033 . 0 0 "[ . 1 . 2]" 2
229 1 33 GLU H 1 37 CYS H 6.000 . 6.000 5.879 5.656 5.973 . 0 0 "[ . 1 . 2]" 2
230 1 33 GLU H 1 39 THR HA 5.000 . 5.000 4.728 4.501 4.937 . 0 0 "[ . 1 . 2]" 2
231 1 33 GLU H 1 39 THR HB 5.000 . 5.000 3.145 2.648 3.450 . 0 0 "[ . 1 . 2]" 2
232 1 33 GLU H 1 39 THR MG 6.000 . 6.500 3.891 3.652 4.253 . 0 0 "[ . 1 . 2]" 2
233 1 33 GLU H 1 39 THR H 5.000 . 5.000 3.181 2.868 3.575 . 0 0 "[ . 1 . 2]" 2
234 1 33 GLU H 1 40 HIS HA 6.000 . 6.000 3.391 3.224 3.569 . 0 0 "[ . 1 . 2]" 2
235 1 33 GLU H 1 41 LYS QG 5.000 . 6.000 3.567 3.027 4.019 . 0 0 "[ . 1 . 2]" 2
236 1 33 GLU H 1 41 LYS H 6.000 . 6.000 3.873 3.218 4.528 . 0 0 "[ . 1 . 2]" 2
237 1 34 GLY HA3 1 36 ASN H 5.000 . 5.000 3.756 3.623 3.838 . 0 0 "[ . 1 . 2]" 2
238 1 34 GLY HA2 1 36 ASN H 5.000 . 5.000 4.397 4.134 4.589 . 0 0 "[ . 1 . 2]" 2
239 1 34 GLY QA 1 37 CYS H 5.000 . 6.000 3.332 3.280 3.523 . 0 0 "[ . 1 . 2]" 2
240 1 34 GLY QA 1 38 GLU H 5.000 . 6.000 2.482 2.359 3.199 . 0 0 "[ . 1 . 2]" 2
241 1 34 GLY QA 1 39 THR HB 5.000 . 6.000 3.054 2.773 3.420 . 0 0 "[ . 1 . 2]" 2
242 1 34 GLY QA 1 39 THR H 5.000 . 6.000 3.384 2.906 3.638 . 0 0 "[ . 1 . 2]" 2
243 1 35 ARG HA 1 37 CYS H 5.000 . 5.000 3.990 3.875 4.143 . 0 0 "[ . 1 . 2]" 2
244 1 35 ARG HB2 1 36 ASN H 5.000 . 5.000 3.675 3.345 3.850 . 0 0 "[ . 1 . 2]" 2
245 1 35 ARG HB3 1 36 ASN H 5.000 . 5.000 2.433 2.333 2.577 . 0 0 "[ . 1 . 2]" 2
246 1 35 ARG QB 1 37 CYS H 6.000 . 7.000 4.460 4.375 4.544 . 0 0 "[ . 1 . 2]" 2
247 1 35 ARG H 1 36 ASN H 5.000 . 5.000 2.743 2.492 2.808 . 0 0 "[ . 1 . 2]" 2
248 1 35 ARG H 1 37 CYS H 5.000 . 5.000 4.037 3.916 4.126 . 0 0 "[ . 1 . 2]" 2
249 1 36 ASN HA 1 36 ASN HB3 2.700 . 2.700 2.580 2.500 2.617 . 0 0 "[ . 1 . 2]" 2
250 1 36 ASN HB3 1 38 GLU H 5.000 . 5.000 4.954 4.331 5.018 0.018 1 0 "[ . 1 . 2]" 2
251 1 36 ASN HB3 1 36 ASN HD21 3.300 . 3.300 2.607 2.293 3.125 . 0 0 "[ . 1 . 2]" 2
252 1 36 ASN H 1 36 ASN HB2 3.300 . 3.300 2.276 2.196 2.387 . 0 0 "[ . 1 . 2]" 2
253 1 36 ASN H 1 36 ASN HD21 5.000 . 5.000 4.524 3.814 5.002 0.002 7 0 "[ . 1 . 2]" 2
254 1 36 ASN H 1 37 CYS HA 5.000 . 5.000 4.766 4.701 4.800 . 0 0 "[ . 1 . 2]" 2
255 1 36 ASN H 1 37 CYS H 2.700 . 2.700 2.715 2.702 2.727 0.027 4 0 "[ . 1 . 2]" 2
256 1 36 ASN H 1 38 GLU H 5.000 . 5.000 3.551 3.099 3.861 . 0 0 "[ . 1 . 2]" 2
257 1 37 CYS HA 1 37 CYS HB3 2.700 . 2.700 2.505 2.448 2.615 . 0 0 "[ . 1 . 2]" 2
258 1 37 CYS HA 1 39 THR H 5.000 . 5.000 3.276 3.208 3.346 . 0 0 "[ . 1 . 2]" 2
259 1 37 CYS HB3 1 39 THR H 5.000 . 5.000 4.682 4.532 5.014 0.014 14 0 "[ . 1 . 2]" 2
260 1 37 CYS H 1 37 CYS HA 2.700 . 2.700 2.357 2.354 2.361 . 0 0 "[ . 1 . 2]" 2
261 1 37 CYS H 1 38 GLU H 3.300 . 3.300 2.911 2.739 3.018 . 0 0 "[ . 1 . 2]" 2
262 1 37 CYS H 1 39 THR H 5.000 . 5.000 4.796 4.339 4.896 . 0 0 "[ . 1 . 2]" 2
263 1 38 GLU HG3 1 39 THR H 5.000 . 5.000 3.786 2.253 4.895 . 0 0 "[ . 1 . 2]" 2
264 1 38 GLU HG2 1 39 THR H 5.000 . 5.000 3.934 3.205 4.447 . 0 0 "[ . 1 . 2]" 2
265 1 38 GLU H 1 38 GLU HB3 3.300 . 3.300 2.907 2.555 2.992 . 0 0 "[ . 1 . 2]" 2
266 1 38 GLU H 1 39 THR HB 5.000 . 5.000 4.176 4.044 4.930 . 0 0 "[ . 1 . 2]" 2
267 1 38 GLU H 1 39 THR H 2.700 . 2.700 2.537 2.459 2.671 . 0 0 "[ . 1 . 2]" 2
268 1 39 THR HA 1 40 HIS H 3.300 . 3.300 2.253 2.209 2.366 . 0 0 "[ . 1 . 2]" 2
269 1 39 THR MG 1 40 HIS HA 6.000 . 6.500 4.202 3.909 4.393 . 0 0 "[ . 1 . 2]" 2
270 1 39 THR MG 1 40 HIS H 5.000 . 5.500 2.925 2.038 3.435 . 0 0 "[ . 1 . 2]" 2
271 1 39 THR H 1 39 THR HB 2.700 . 2.700 2.703 2.610 2.721 0.021 16 0 "[ . 1 . 2]" 2
272 1 40 HIS HA 1 40 HIS HD2 5.000 . 5.000 2.890 2.386 3.689 . 0 0 "[ . 1 . 2]" 2
273 1 40 HIS HA 1 41 LYS H 2.700 . 2.700 2.220 2.205 2.298 . 0 0 "[ . 1 . 2]" 2
274 1 40 HIS HD2 1 41 LYS H 5.000 . 5.000 2.424 1.997 3.709 . 0 0 "[ . 1 . 2]" 2
275 1 40 HIS H 1 40 HIS HD2 5.000 . 5.000 4.976 4.924 5.007 0.007 12 0 "[ . 1 . 2]" 2
276 1 41 LYS HA 1 41 LYS HB3 2.700 . 2.700 2.582 2.495 2.616 . 0 0 "[ . 1 . 2]" 2
277 1 41 LYS HA 1 43 ASP H 5.000 . 5.000 4.185 3.731 4.856 . 0 0 "[ . 1 . 2]" 2
278 1 41 LYS HB3 1 42 ASP H 5.000 . 5.000 3.185 1.993 4.365 . 0 0 "[ . 1 . 2]" 2
279 1 41 LYS HB3 1 43 ASP H 5.000 . 5.000 3.940 2.580 5.066 0.066 9 0 "[ . 1 . 2]" 2
280 1 41 LYS HB2 1 41 LYS HG3 2.700 . 2.700 2.333 2.297 2.421 . 0 0 "[ . 1 . 2]" 2
281 1 41 LYS HB2 1 41 LYS HG2 2.700 . 2.700 2.643 2.524 2.700 . 14 0 "[ . 1 . 2]" 2
282 1 41 LYS HB2 1 43 ASP H 6.000 . 6.000 4.889 3.203 6.001 0.001 11 0 "[ . 1 . 2]" 2
283 1 41 LYS H 1 41 LYS HB2 2.700 . 2.700 2.233 2.144 2.370 . 0 0 "[ . 1 . 2]" 2
284 1 41 LYS H 1 41 LYS HG2 5.000 . 5.000 2.720 2.244 3.258 . 0 0 "[ . 1 . 2]" 2
285 1 41 LYS H 1 41 LYS HG3 5.000 . 5.000 3.546 3.181 4.149 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 18
_Distance_constraint_stats_list.Viol_count 128
_Distance_constraint_stats_list.Viol_total 54.008
_Distance_constraint_stats_list.Viol_max 0.083
_Distance_constraint_stats_list.Viol_rms 0.0151
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0075
_Distance_constraint_stats_list.Viol_average_violations_only 0.0211
_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 0.469 0.045 15 0 "[ . 1 . 2]"
1 15 GLY 0.075 0.016 15 0 "[ . 1 . 2]"
1 16 SER 0.342 0.033 11 0 "[ . 1 . 2]"
1 18 LYS 0.346 0.026 14 0 "[ . 1 . 2]"
1 25 ILE 0.346 0.026 14 0 "[ . 1 . 2]"
1 27 PHE 0.342 0.033 11 0 "[ . 1 . 2]"
1 29 LEU 1.077 0.083 17 0 "[ . 1 . 2]"
1 32 PHE 1.077 0.083 17 0 "[ . 1 . 2]"
1 33 GLU 0.467 0.046 1 0 "[ . 1 . 2]"
1 36 ASN 0.394 0.045 15 0 "[ . 1 . 2]"
1 39 THR 0.467 0.046 1 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 18 LYS N 1 25 ILE O 3.300 2.500 3.300 3.064 2.959 3.134 . 0 0 "[ . 1 . 2]" 3
2 1 18 LYS H 1 25 ILE O 2.200 . 2.200 2.208 2.080 2.226 0.026 14 0 "[ . 1 . 2]" 3
3 1 16 SER O 1 27 PHE N 3.300 2.500 3.300 2.698 2.595 2.923 . 0 0 "[ . 1 . 2]" 3
4 1 16 SER O 1 27 PHE H 2.200 . 2.200 1.772 1.690 1.998 0.010 14 0 "[ . 1 . 2]" 3
5 1 12 GLN N 1 36 ASN O 3.300 2.500 3.300 3.024 2.730 3.217 . 0 0 "[ . 1 . 2]" 3
6 1 12 GLN H 1 36 ASN O 2.200 . 2.200 2.220 2.199 2.245 0.045 15 0 "[ . 1 . 2]" 3
7 1 33 GLU O 1 39 THR N 3.300 2.500 3.300 2.931 2.887 3.025 . 0 0 "[ . 1 . 2]" 3
8 1 33 GLU O 1 39 THR H 2.200 . 2.200 2.223 2.203 2.246 0.046 1 0 "[ . 1 . 2]" 3
9 1 18 LYS O 1 25 ILE N 3.300 2.500 3.300 3.032 2.737 3.150 . 0 0 "[ . 1 . 2]" 3
10 1 18 LYS O 1 25 ILE H 2.200 . 2.200 2.155 2.010 2.212 0.012 14 0 "[ . 1 . 2]" 3
11 1 33 GLU N 1 39 THR O 3.300 2.500 3.300 2.674 2.594 3.175 . 0 0 "[ . 1 . 2]" 3
12 1 33 GLU H 1 39 THR O 2.200 . 2.200 1.813 1.698 2.202 0.002 14 0 "[ . 1 . 2]" 3
13 1 16 SER N 1 27 PHE O 3.300 2.500 3.300 3.156 3.116 3.185 . 0 0 "[ . 1 . 2]" 3
14 1 16 SER H 1 27 PHE O 2.200 . 2.200 2.215 2.201 2.233 0.033 11 0 "[ . 1 . 2]" 3
15 1 29 LEU O 1 32 PHE N 3.300 2.500 3.300 3.153 3.107 3.222 . 0 0 "[ . 1 . 2]" 3
16 1 29 LEU O 1 32 PHE H 2.200 . 2.200 2.254 2.222 2.283 0.083 17 0 "[ . 1 . 2]" 3
17 1 12 GLN O 1 15 GLY N 3.300 2.500 3.300 2.897 2.760 3.008 . 0 0 "[ . 1 . 2]" 3
18 1 12 GLN O 1 15 GLY H 2.200 . 2.200 2.133 1.880 2.216 0.016 15 0 "[ . 1 . 2]" 3
stop_
save_
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