NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
371527 |
1cld   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1cld
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 281
_Distance_constraint_stats_list.Viol_count 1014
_Distance_constraint_stats_list.Viol_total 1464.012
_Distance_constraint_stats_list.Viol_max 0.291
_Distance_constraint_stats_list.Viol_rms 0.0228
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0062
_Distance_constraint_stats_list.Viol_average_violations_only 0.0498
_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 11 ALA 0.689 0.051 8 0 "[ . 1 . 2 . ]"
1 12 CYS 8.561 0.196 6 0 "[ . 1 . 2 . ]"
1 13 ASP 2.319 0.058 6 0 "[ . 1 . 2 . ]"
1 14 ALA 3.353 0.072 1 0 "[ . 1 . 2 . ]"
1 15 CYS 7.020 0.108 27 0 "[ . 1 . 2 . ]"
1 16 ARG 1.577 0.053 10 0 "[ . 1 . 2 . ]"
1 17 LYS 1.147 0.071 6 0 "[ . 1 . 2 . ]"
1 18 LYS 0.288 0.027 6 0 "[ . 1 . 2 . ]"
1 19 LYS 0.517 0.071 6 0 "[ . 1 . 2 . ]"
1 20 TRP 3.866 0.237 1 0 "[ . 1 . 2 . ]"
1 21 LYS 4.921 0.237 1 0 "[ . 1 . 2 . ]"
1 22 CYS 4.730 0.196 6 0 "[ . 1 . 2 . ]"
1 23 SER 1.787 0.105 4 0 "[ . 1 . 2 . ]"
1 24 LYS 0.752 0.051 8 0 "[ . 1 . 2 . ]"
1 25 THR 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 26 VAL 0.540 0.046 6 0 "[ . 1 . 2 . ]"
1 27 PRO 1.940 0.071 21 0 "[ . 1 . 2 . ]"
1 28 THR 4.584 0.105 4 0 "[ . 1 . 2 . ]"
1 29 CYS 2.180 0.090 15 0 "[ . 1 . 2 . ]"
1 30 THR 1.092 0.099 4 0 "[ . 1 . 2 . ]"
1 31 ASN 10.250 0.291 15 0 "[ . 1 . 2 . ]"
1 32 CYS 3.496 0.105 4 0 "[ . 1 . 2 . ]"
1 33 LEU 1.596 0.072 16 0 "[ . 1 . 2 . ]"
1 34 LYS 2.456 0.080 7 0 "[ . 1 . 2 . ]"
1 35 TYR 8.716 0.126 2 0 "[ . 1 . 2 . ]"
1 36 ASN 0.343 0.058 2 0 "[ . 1 . 2 . ]"
1 37 LEU 0.071 0.022 13 0 "[ . 1 . 2 . ]"
1 38 ASP 0.006 0.006 13 0 "[ . 1 . 2 . ]"
1 39 CYS 1.354 0.070 22 0 "[ . 1 . 2 . ]"
1 40 VAL 0.105 0.018 5 0 "[ . 1 . 2 . ]"
1 41 TYR 0.321 0.038 6 0 "[ . 1 . 2 . ]"
1 42 SER 0.074 0.020 26 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 11 ALA H 1 11 ALA MB 2.700 . 4.100 2.694 2.064 2.972 . 0 0 "[ . 1 . 2 . ]" 1
2 1 12 CYS H 1 12 CYS HA 2.700 . 3.500 2.904 2.871 2.921 . 0 0 "[ . 1 . 2 . ]" 1
3 1 13 ASP H 1 13 ASP HA 2.700 . 3.500 2.812 2.773 2.854 . 0 0 "[ . 1 . 2 . ]" 1
4 1 14 ALA H 1 14 ALA MB 2.300 . 3.900 2.175 2.052 2.265 . 0 0 "[ . 1 . 2 . ]" 1
5 1 15 CYS H 1 15 CYS HA 2.700 . 3.500 2.878 2.855 2.905 . 0 0 "[ . 1 . 2 . ]" 1
6 1 16 ARG H 1 16 ARG HA 2.700 . 3.500 2.951 2.934 2.960 . 0 0 "[ . 1 . 2 . ]" 1
7 1 16 ARG HA 1 16 ARG QB 2.100 . 3.000 2.376 2.316 2.466 . 0 0 "[ . 1 . 2 . ]" 1
8 1 16 ARG HA 1 16 ARG QG 2.300 . 3.400 2.415 2.155 3.018 . 0 0 "[ . 1 . 2 . ]" 1
9 1 17 LYS H 1 17 LYS HA 2.700 . 3.500 2.936 2.902 2.943 . 0 0 "[ . 1 . 2 . ]" 1
10 1 17 LYS H 1 17 LYS QB 2.700 . 4.100 2.257 2.123 2.669 . 0 0 "[ . 1 . 2 . ]" 1
11 1 18 LYS H 1 18 LYS HA 2.700 . 3.500 2.983 2.969 2.994 . 0 0 "[ . 1 . 2 . ]" 1
12 1 18 LYS H 1 18 LYS QB 2.300 . 3.800 2.382 2.227 2.770 . 0 0 "[ . 1 . 2 . ]" 1
13 1 19 LYS H 1 19 LYS HA 2.100 . 2.400 2.352 2.343 2.362 . 0 0 "[ . 1 . 2 . ]" 1
14 1 20 TRP H 1 20 TRP HA 2.700 . 3.500 2.976 2.965 2.988 . 0 0 "[ . 1 . 2 . ]" 1
15 1 20 TRP H 1 20 TRP QB 2.300 . 3.400 2.434 2.359 2.543 . 0 0 "[ . 1 . 2 . ]" 1
16 1 20 TRP HA 1 20 TRP QB 2.300 . 3.400 2.405 2.364 2.435 . 0 0 "[ . 1 . 2 . ]" 1
17 1 20 TRP HA 1 20 TRP HD1 2.300 . 2.800 1.995 1.880 2.178 . 0 0 "[ . 1 . 2 . ]" 1
18 1 20 TRP HA 1 20 TRP HE1 3.500 . 5.000 4.496 4.405 4.649 . 0 0 "[ . 1 . 2 . ]" 1
19 1 20 TRP QB 1 20 TRP HE3 2.700 . 4.100 2.642 2.573 2.691 . 0 0 "[ . 1 . 2 . ]" 1
20 1 21 LYS H 1 21 LYS HA 2.100 . 2.400 2.371 2.348 2.378 . 0 0 "[ . 1 . 2 . ]" 1
21 1 22 CYS H 1 22 CYS HA 2.700 . 3.500 2.942 2.921 2.991 . 0 0 "[ . 1 . 2 . ]" 1
22 1 23 SER H 1 23 SER HA 2.700 . 3.500 2.967 2.941 2.983 . 0 0 "[ . 1 . 2 . ]" 1
23 1 24 LYS H 1 24 LYS HA 2.300 . 2.800 2.349 2.335 2.357 . 0 0 "[ . 1 . 2 . ]" 1
24 1 24 LYS H 1 24 LYS QB 2.700 . 4.100 3.496 3.455 3.509 . 0 0 "[ . 1 . 2 . ]" 1
25 1 24 LYS H 1 24 LYS QG 2.300 . 3.800 2.520 2.438 2.574 . 0 0 "[ . 1 . 2 . ]" 1
26 1 24 LYS H 1 24 LYS QD 2.700 . 4.500 4.053 3.993 4.132 . 0 0 "[ . 1 . 2 . ]" 1
27 1 25 THR H 1 25 THR HA 2.700 . 3.500 2.980 2.963 2.993 . 0 0 "[ . 1 . 2 . ]" 1
28 1 25 THR H 1 25 THR HB 3.500 . 5.000 3.869 3.767 3.952 . 0 0 "[ . 1 . 2 . ]" 1
29 1 25 THR H 1 25 THR MG 2.700 . 5.000 2.783 2.384 3.172 . 0 0 "[ . 1 . 2 . ]" 1
30 1 26 VAL H 1 26 VAL HA 2.700 . 3.500 2.987 2.952 2.995 . 0 0 "[ . 1 . 2 . ]" 1
31 1 26 VAL HA 1 26 VAL HB 2.300 . 2.800 2.649 2.402 2.767 . 0 0 "[ . 1 . 2 . ]" 1
32 1 26 VAL H 1 26 VAL HB 3.500 . 5.000 3.594 3.466 3.790 . 0 0 "[ . 1 . 2 . ]" 1
33 1 26 VAL HA 1 26 VAL QG 2.300 . 3.700 2.108 1.909 2.380 . 0 0 "[ . 1 . 2 . ]" 1
34 1 26 VAL H 1 26 VAL QG 2.300 . 4.800 1.849 1.787 1.971 . 0 0 "[ . 1 . 2 . ]" 1
35 1 28 THR H 1 28 THR HA 2.700 . 3.500 2.988 2.981 2.995 . 0 0 "[ . 1 . 2 . ]" 1
36 1 28 THR H 1 28 THR HB 2.700 . 3.500 3.487 2.465 3.557 0.057 28 0 "[ . 1 . 2 . ]" 1
37 1 28 THR HA 1 28 THR HB 2.700 . 3.500 2.698 2.650 2.771 . 0 0 "[ . 1 . 2 . ]" 1
38 1 28 THR H 1 28 THR MG 2.300 . 4.300 3.254 2.840 3.418 . 0 0 "[ . 1 . 2 . ]" 1
39 1 28 THR HA 1 28 THR MG 2.300 . 3.900 2.159 1.984 3.079 . 0 0 "[ . 1 . 2 . ]" 1
40 1 28 THR HB 1 28 THR MG 2.300 . 3.900 2.125 2.105 2.143 . 0 0 "[ . 1 . 2 . ]" 1
41 1 31 ASN H 1 31 ASN QB 2.700 . 3.500 2.147 2.094 2.278 . 0 0 "[ . 1 . 2 . ]" 1
42 1 31 ASN HB3 1 31 ASN HD21 2.700 . 3.500 2.637 2.453 3.006 . 0 0 "[ . 1 . 2 . ]" 1
43 1 31 ASN HB2 1 31 ASN HD21 2.700 . 3.500 2.595 2.283 2.780 . 0 0 "[ . 1 . 2 . ]" 1
44 1 31 ASN HB3 1 31 ASN HD22 2.700 . 3.500 3.639 3.567 3.791 0.291 15 0 "[ . 1 . 2 . ]" 1
45 1 31 ASN HB2 1 31 ASN HD22 2.700 . 3.500 3.622 3.502 3.694 0.194 2 0 "[ . 1 . 2 . ]" 1
46 1 32 CYS H 1 32 CYS HA 2.700 . 3.500 2.901 2.845 2.930 . 0 0 "[ . 1 . 2 . ]" 1
47 1 33 LEU H 1 33 LEU HA 2.700 . 3.500 2.888 2.849 2.909 . 0 0 "[ . 1 . 2 . ]" 1
48 1 33 LEU H 1 33 LEU QB 2.300 . 3.400 2.326 2.197 2.605 . 0 0 "[ . 1 . 2 . ]" 1
49 1 33 LEU H 1 33 LEU HG 2.300 . 2.800 2.552 1.916 2.861 0.061 4 0 "[ . 1 . 2 . ]" 1
50 1 33 LEU H 1 33 LEU QD 2.700 . 5.200 3.173 2.954 3.372 . 0 0 "[ . 1 . 2 . ]" 1
51 1 34 LYS H 1 34 LYS HA 2.700 . 3.500 2.908 2.867 2.937 . 0 0 "[ . 1 . 2 . ]" 1
52 1 35 TYR H 1 35 TYR HA 2.700 . 3.500 2.939 2.934 2.944 . 0 0 "[ . 1 . 2 . ]" 1
53 1 35 TYR HA 1 35 TYR HD1 2.300 . 2.800 2.712 2.608 2.803 0.003 12 0 "[ . 1 . 2 . ]" 1
54 1 36 ASN H 1 36 ASN QB 2.700 . 4.100 3.002 2.794 3.359 . 0 0 "[ . 1 . 2 . ]" 1
55 1 36 ASN H 1 36 ASN HA 2.100 . 2.400 2.356 2.343 2.365 . 0 0 "[ . 1 . 2 . ]" 1
56 1 37 LEU H 1 37 LEU HA 2.700 . 3.500 2.984 2.966 2.993 . 0 0 "[ . 1 . 2 . ]" 1
57 1 37 LEU H 1 37 LEU QB 2.300 . 3.400 2.777 2.303 3.200 . 0 0 "[ . 1 . 2 . ]" 1
58 1 38 ASP H 1 38 ASP HA 2.700 . 3.500 2.882 2.800 2.977 . 0 0 "[ . 1 . 2 . ]" 1
59 1 39 CYS H 1 39 CYS HA 2.300 . 2.900 2.927 2.821 2.970 0.070 22 0 "[ . 1 . 2 . ]" 1
60 1 40 VAL H 1 40 VAL HA 2.700 . 3.500 2.991 2.983 2.995 . 0 0 "[ . 1 . 2 . ]" 1
61 1 40 VAL H 1 40 VAL HB 2.300 . 2.800 2.764 2.655 2.805 0.005 16 0 "[ . 1 . 2 . ]" 1
62 1 40 VAL H 1 40 VAL QG 2.300 . 5.000 2.429 2.032 2.737 . 0 0 "[ . 1 . 2 . ]" 1
63 1 41 TYR HA 1 41 TYR QD 2.700 . 5.500 2.359 1.894 2.738 . 0 0 "[ . 1 . 2 . ]" 1
64 1 42 SER H 1 42 SER QB 2.700 . 4.100 2.853 2.164 3.510 . 0 0 "[ . 1 . 2 . ]" 1
65 1 11 ALA HA 1 12 CYS H 2.700 . 3.500 2.439 2.235 2.786 . 0 0 "[ . 1 . 2 . ]" 1
66 1 12 CYS HA 1 13 ASP H 2.700 . 3.500 2.542 2.457 2.701 . 0 0 "[ . 1 . 2 . ]" 1
67 1 13 ASP HA 1 14 ALA H 2.700 . 3.500 3.537 3.532 3.543 0.043 27 0 "[ . 1 . 2 . ]" 1
68 1 14 ALA HA 1 15 CYS H 2.700 . 3.500 3.567 3.559 3.572 0.072 1 0 "[ . 1 . 2 . ]" 1
69 1 15 CYS HA 1 16 ARG H 2.700 . 3.500 3.361 3.337 3.397 . 0 0 "[ . 1 . 2 . ]" 1
70 1 16 ARG HA 1 17 LYS H 2.700 . 3.500 3.521 3.477 3.542 0.042 11 0 "[ . 1 . 2 . ]" 1
71 1 17 LYS HA 1 18 LYS H 2.700 . 3.500 3.508 3.491 3.527 0.027 6 0 "[ . 1 . 2 . ]" 1
72 1 18 LYS HA 1 19 LYS H 2.700 . 3.500 3.421 3.386 3.456 . 0 0 "[ . 1 . 2 . ]" 1
73 1 19 LYS HA 1 20 TRP H 2.300 . 2.800 2.695 2.572 2.768 . 0 0 "[ . 1 . 2 . ]" 1
74 1 20 TRP HA 1 21 LYS H 2.300 . 2.800 2.928 2.888 3.037 0.237 1 0 "[ . 1 . 2 . ]" 1
75 1 21 LYS HA 1 22 CYS H 2.100 . 2.400 2.262 2.233 2.295 . 0 0 "[ . 1 . 2 . ]" 1
76 1 22 CYS HA 1 23 SER H 2.700 . 3.500 2.439 2.419 2.475 . 0 0 "[ . 1 . 2 . ]" 1
77 1 23 SER HA 1 24 LYS H 3.500 . 5.000 3.405 3.340 3.436 . 0 0 "[ . 1 . 2 . ]" 1
78 1 25 THR HA 1 26 VAL H 2.300 . 2.800 2.296 2.194 2.361 . 0 0 "[ . 1 . 2 . ]" 1
79 1 27 PRO HA 1 28 THR H 2.700 . 3.500 3.567 3.542 3.571 0.071 21 0 "[ . 1 . 2 . ]" 1
80 1 28 THR HA 1 29 CYS H 2.300 . 2.800 2.200 2.177 2.243 . 0 0 "[ . 1 . 2 . ]" 1
81 1 32 CYS HA 1 33 LEU H 2.700 . 3.500 3.523 3.477 3.572 0.072 16 0 "[ . 1 . 2 . ]" 1
82 1 33 LEU HA 1 34 LYS H 3.500 . 5.000 3.470 3.391 3.541 . 0 0 "[ . 1 . 2 . ]" 1
83 1 34 LYS HA 1 35 TYR H 2.700 . 3.500 3.572 3.560 3.580 0.080 7 0 "[ . 1 . 2 . ]" 1
84 1 35 TYR HA 1 36 ASN H 3.500 . 5.000 3.229 3.099 3.336 . 0 0 "[ . 1 . 2 . ]" 1
85 1 36 ASN HA 1 37 LEU H 2.300 . 2.800 2.424 2.345 2.616 . 0 0 "[ . 1 . 2 . ]" 1
86 1 37 LEU HA 1 38 ASP H 2.300 . 2.800 2.452 2.236 2.806 0.006 13 0 "[ . 1 . 2 . ]" 1
87 1 38 ASP HA 1 39 CYS H 2.300 . 2.800 2.241 2.191 2.365 . 0 0 "[ . 1 . 2 . ]" 1
88 1 39 CYS HA 1 40 VAL H 2.300 . 2.800 2.196 2.186 2.227 . 0 0 "[ . 1 . 2 . ]" 1
89 1 40 VAL HA 1 41 TYR H 2.300 . 2.800 2.419 2.361 2.457 . 0 0 "[ . 1 . 2 . ]" 1
90 1 41 TYR HA 1 42 SER H 2.300 . 2.800 2.416 2.341 2.583 . 0 0 "[ . 1 . 2 . ]" 1
91 1 13 ASP HA 1 16 ARG H 2.700 . 3.500 3.525 3.493 3.553 0.053 10 0 "[ . 1 . 2 . ]" 1
92 1 14 ALA HA 1 17 LYS H 3.500 . 5.000 3.634 3.445 3.784 . 0 0 "[ . 1 . 2 . ]" 1
93 1 15 CYS HA 1 18 LYS H 2.700 . 3.500 3.409 3.307 3.524 0.024 6 0 "[ . 1 . 2 . ]" 1
94 1 16 ARG HA 1 18 LYS H 3.500 . 5.000 4.377 4.234 4.496 . 0 0 "[ . 1 . 2 . ]" 1
95 1 16 ARG HA 1 19 LYS H 2.700 . 3.500 3.483 3.393 3.527 0.027 1 0 "[ . 1 . 2 . ]" 1
96 1 17 LYS HA 1 19 LYS H 3.500 . 5.000 4.332 4.169 4.510 . 0 0 "[ . 1 . 2 . ]" 1
97 1 30 THR HA 1 32 CYS H 3.500 . 5.000 4.384 4.171 4.795 . 0 0 "[ . 1 . 2 . ]" 1
98 1 30 THR HA 1 33 LEU H 2.700 . 3.500 3.460 3.247 3.551 0.051 2 0 "[ . 1 . 2 . ]" 1
99 1 30 THR HA 1 34 LYS H 3.500 . 5.000 4.347 4.080 4.586 . 0 0 "[ . 1 . 2 . ]" 1
100 1 31 ASN HA 1 34 LYS H 3.500 . 5.000 3.527 3.334 3.732 . 0 0 "[ . 1 . 2 . ]" 1
101 1 31 ASN HA 1 35 TYR H 3.500 . 5.000 4.259 4.042 4.629 . 0 0 "[ . 1 . 2 . ]" 1
102 1 32 CYS HA 1 35 TYR H 2.700 . 3.500 3.518 3.383 3.594 0.094 2 0 "[ . 1 . 2 . ]" 1
103 1 33 LEU HA 1 36 ASN H 2.700 . 3.500 3.488 3.351 3.558 0.058 2 0 "[ . 1 . 2 . ]" 1
104 1 34 LYS HA 1 36 ASN H 3.500 . 5.000 3.863 3.789 3.991 . 0 0 "[ . 1 . 2 . ]" 1
105 1 12 CYS H 1 13 ASP H 3.500 . 5.000 4.624 4.550 4.653 . 0 0 "[ . 1 . 2 . ]" 1
106 1 13 ASP H 1 14 ALA H 2.700 . 3.500 2.849 2.752 2.935 . 0 0 "[ . 1 . 2 . ]" 1
107 1 14 ALA H 1 15 CYS H 2.300 . 2.800 2.757 2.596 2.850 0.050 20 0 "[ . 1 . 2 . ]" 1
108 1 15 CYS H 1 16 ARG H 2.300 . 2.800 2.624 2.513 2.662 . 0 0 "[ . 1 . 2 . ]" 1
109 1 16 ARG H 1 17 LYS H 2.300 . 2.800 2.297 2.226 2.404 . 0 0 "[ . 1 . 2 . ]" 1
110 1 17 LYS H 1 18 LYS H 2.300 . 2.800 2.348 2.314 2.500 . 0 0 "[ . 1 . 2 . ]" 1
111 1 18 LYS H 1 19 LYS H 2.300 . 2.800 2.070 1.924 2.177 . 0 0 "[ . 1 . 2 . ]" 1
112 1 19 LYS H 1 20 TRP H 2.300 . 2.800 2.756 2.591 2.828 0.028 1 0 "[ . 1 . 2 . ]" 1
113 1 21 LYS H 1 22 CYS H 3.500 . 5.000 3.825 3.728 4.337 . 0 0 "[ . 1 . 2 . ]" 1
114 1 22 CYS H 1 23 SER H 3.500 . 5.000 4.627 4.489 4.651 . 0 0 "[ . 1 . 2 . ]" 1
115 1 23 SER H 1 24 LYS H 2.700 . 3.500 2.140 1.991 2.268 . 0 0 "[ . 1 . 2 . ]" 1
116 1 24 LYS H 1 25 THR H 2.700 . 3.500 2.803 2.581 3.004 . 0 0 "[ . 1 . 2 . ]" 1
117 1 28 THR H 1 29 CYS H 3.500 . 5.000 4.452 4.396 4.533 . 0 0 "[ . 1 . 2 . ]" 1
118 1 30 THR H 1 31 ASN H 2.300 . 2.800 2.828 2.785 2.899 0.099 4 0 "[ . 1 . 2 . ]" 1
119 1 32 CYS H 1 33 LEU H 2.300 . 2.800 2.490 2.351 2.719 . 0 0 "[ . 1 . 2 . ]" 1
120 1 33 LEU H 1 34 LYS H 2.300 . 2.800 2.508 2.437 2.615 . 0 0 "[ . 1 . 2 . ]" 1
121 1 34 LYS H 1 35 TYR H 2.700 . 3.500 2.696 2.575 2.995 . 0 0 "[ . 1 . 2 . ]" 1
122 1 35 TYR H 1 36 ASN H 2.300 . 2.800 2.560 2.438 2.752 . 0 0 "[ . 1 . 2 . ]" 1
123 1 36 ASN H 1 37 LEU H 2.700 . 3.500 3.358 3.024 3.514 0.014 2 0 "[ . 1 . 2 . ]" 1
124 1 37 LEU H 1 38 ASP H 3.500 . 5.000 4.442 4.321 4.541 . 0 0 "[ . 1 . 2 . ]" 1
125 1 38 ASP H 1 39 CYS H 3.500 . 5.000 4.319 4.023 4.565 . 0 0 "[ . 1 . 2 . ]" 1
126 1 39 CYS H 1 40 VAL H 3.500 . 5.000 4.410 4.227 4.486 . 0 0 "[ . 1 . 2 . ]" 1
127 1 40 VAL H 1 41 TYR H 3.500 . 5.000 4.534 4.493 4.576 . 0 0 "[ . 1 . 2 . ]" 1
128 1 41 TYR H 1 42 SER H 3.500 . 5.000 4.471 4.443 4.497 . 0 0 "[ . 1 . 2 . ]" 1
129 1 12 CYS H 1 14 ALA H 3.500 . 5.000 4.966 4.811 5.025 0.025 19 0 "[ . 1 . 2 . ]" 1
130 1 13 ASP H 1 15 CYS H 3.500 . 5.000 4.651 4.353 4.827 . 0 0 "[ . 1 . 2 . ]" 1
131 1 14 ALA H 1 16 ARG H 3.500 . 5.000 3.609 3.552 3.674 . 0 0 "[ . 1 . 2 . ]" 1
132 1 16 ARG H 1 18 LYS H 3.500 . 5.000 3.637 3.467 3.844 . 0 0 "[ . 1 . 2 . ]" 1
133 1 17 LYS H 1 19 LYS H 2.700 . 3.500 3.496 3.413 3.571 0.071 6 0 "[ . 1 . 2 . ]" 1
134 1 18 LYS H 1 20 TRP H 3.500 . 5.000 4.051 3.924 4.286 . 0 0 "[ . 1 . 2 . ]" 1
135 1 19 LYS H 1 21 LYS H 3.500 . 5.000 4.807 4.639 4.937 . 0 0 "[ . 1 . 2 . ]" 1
136 1 23 SER H 1 25 THR H 3.500 . 5.000 4.327 3.954 4.623 . 0 0 "[ . 1 . 2 . ]" 1
137 1 29 CYS H 1 32 CYS H 3.500 . 5.000 3.981 3.765 4.146 . 0 0 "[ . 1 . 2 . ]" 1
138 1 32 CYS H 1 34 LYS H 3.500 . 5.000 3.851 3.644 4.259 . 0 0 "[ . 1 . 2 . ]" 1
139 1 33 LEU H 1 35 TYR H 3.500 . 5.000 4.568 4.347 4.940 . 0 0 "[ . 1 . 2 . ]" 1
140 1 34 LYS H 1 36 ASN H 2.700 . 3.500 3.414 3.280 3.523 0.023 4 0 "[ . 1 . 2 . ]" 1
141 1 35 TYR H 1 37 LEU H 3.500 . 5.000 4.737 4.208 5.008 0.008 23 0 "[ . 1 . 2 . ]" 1
142 1 11 ALA MB 1 12 CYS H 2.700 . 5.000 2.528 1.857 3.045 . 0 0 "[ . 1 . 2 . ]" 1
143 1 14 ALA MB 1 15 CYS H 2.700 . 4.500 2.261 2.097 2.483 . 0 0 "[ . 1 . 2 . ]" 1
144 1 16 ARG QB 1 17 LYS H 2.700 . 4.500 2.696 2.450 2.922 . 0 0 "[ . 1 . 2 . ]" 1
145 1 17 LYS QB 1 18 LYS H 2.700 . 4.500 2.843 2.673 3.532 . 0 0 "[ . 1 . 2 . ]" 1
146 1 18 LYS QB 1 19 LYS H 3.500 . 6.000 3.116 3.024 3.214 . 0 0 "[ . 1 . 2 . ]" 1
147 1 19 LYS QB 1 20 TRP H 3.500 . 6.000 3.939 3.906 4.008 . 0 0 "[ . 1 . 2 . ]" 1
148 1 20 TRP QB 1 21 LYS H 2.700 . 4.500 3.744 3.622 3.782 . 0 0 "[ . 1 . 2 . ]" 1
149 1 21 LYS QB 1 22 CYS H 2.700 . 4.500 3.909 3.343 4.031 . 0 0 "[ . 1 . 2 . ]" 1
150 1 24 LYS QB 1 25 THR H 2.700 . 4.500 3.897 3.849 3.923 . 0 0 "[ . 1 . 2 . ]" 1
151 1 25 THR HB 1 26 VAL H 2.700 . 3.500 2.986 2.751 3.445 . 0 0 "[ . 1 . 2 . ]" 1
152 1 28 THR HB 1 29 CYS H 3.500 . 5.000 3.461 3.198 4.434 . 0 0 "[ . 1 . 2 . ]" 1
153 1 37 LEU QB 1 38 ASP H 2.700 . 4.500 2.537 1.967 3.038 . 0 0 "[ . 1 . 2 . ]" 1
154 1 38 ASP QB 1 39 CYS H 2.700 . 4.500 3.767 3.314 3.992 . 0 0 "[ . 1 . 2 . ]" 1
155 1 40 VAL HB 1 41 TYR H 2.700 . 3.500 3.483 3.373 3.518 0.018 5 0 "[ . 1 . 2 . ]" 1
156 1 16 ARG QG 1 17 LYS H 2.700 . 4.500 3.798 3.501 4.151 . 0 0 "[ . 1 . 2 . ]" 1
157 1 20 TRP HA 1 21 LYS QB 2.700 . 4.500 3.870 3.748 3.939 . 0 0 "[ . 1 . 2 . ]" 1
158 1 21 LYS QG 1 22 CYS H 2.700 . 4.500 3.459 2.434 3.800 . 0 0 "[ . 1 . 2 . ]" 1
159 1 23 SER H 1 24 LYS QB 3.500 . 6.000 5.155 5.037 5.243 . 0 0 "[ . 1 . 2 . ]" 1
160 1 23 SER H 1 24 LYS QG 2.700 . 4.500 3.866 3.773 3.899 . 0 0 "[ . 1 . 2 . ]" 1
161 1 23 SER H 1 24 LYS QD 3.500 . 6.000 5.389 4.976 5.476 . 0 0 "[ . 1 . 2 . ]" 1
162 1 24 LYS H 1 25 THR MG 2.700 . 5.000 3.480 2.939 3.876 . 0 0 "[ . 1 . 2 . ]" 1
163 1 24 LYS QG 1 25 THR H 3.500 . 6.000 4.458 4.381 4.531 . 0 0 "[ . 1 . 2 . ]" 1
164 1 25 THR MG 1 26 VAL H 2.700 . 5.000 4.010 3.776 4.219 . 0 0 "[ . 1 . 2 . ]" 1
165 1 26 VAL HA 1 27 PRO HA 2.300 . 2.800 2.511 2.407 2.634 . 0 0 "[ . 1 . 2 . ]" 1
166 1 26 VAL HB 1 27 PRO HA 2.100 . 2.400 1.836 1.793 1.863 0.007 16 0 "[ . 1 . 2 . ]" 1
167 1 26 VAL QG 1 27 PRO HA 2.300 . 5.200 2.371 1.870 2.913 . 0 0 "[ . 1 . 2 . ]" 1
168 1 27 PRO QG 1 28 THR H 2.700 . 4.500 2.778 2.716 3.024 . 0 0 "[ . 1 . 2 . ]" 1
169 1 27 PRO QD 1 28 THR H 2.700 . 4.500 2.494 2.427 2.578 . 0 0 "[ . 1 . 2 . ]" 1
170 1 28 THR MG 1 29 CYS H 2.800 . 5.100 3.595 3.180 3.771 . 0 0 "[ . 1 . 2 . ]" 1
171 1 35 TYR H 1 36 ASN HA 3.500 . 5.000 4.753 4.711 4.840 . 0 0 "[ . 1 . 2 . ]" 1
172 1 40 VAL QG 1 41 TYR H 2.300 . 5.400 1.934 1.832 2.121 . 0 0 "[ . 1 . 2 . ]" 1
173 1 41 TYR QD 1 42 SER H 3.500 . 6.000 3.068 2.919 3.384 . 0 0 "[ . 1 . 2 . ]" 1
174 1 26 VAL HA 1 28 THR H 2.700 . 3.500 3.507 3.205 3.546 0.046 6 0 "[ . 1 . 2 . ]" 1
175 1 11 ALA HA 1 24 LYS H 3.500 . 5.000 5.023 4.976 5.051 0.051 8 0 "[ . 1 . 2 . ]" 1
176 1 12 CYS H 1 22 CYS HA 3.500 . 5.000 4.302 4.217 4.359 . 0 0 "[ . 1 . 2 . ]" 1
177 1 12 CYS H 1 41 TYR HE1 2.700 . 3.500 3.483 3.363 3.538 0.038 6 0 "[ . 1 . 2 . ]" 1
178 1 12 CYS HA 1 41 TYR HD1 2.700 . 3.500 2.598 2.172 2.921 . 0 0 "[ . 1 . 2 . ]" 1
179 1 12 CYS HA 1 42 SER H 3.500 . 5.000 4.903 4.518 5.020 0.020 26 0 "[ . 1 . 2 . ]" 1
180 1 13 ASP H 1 40 VAL H 3.500 . 5.000 3.561 3.027 4.106 . 0 0 "[ . 1 . 2 . ]" 1
181 1 13 ASP H 1 40 VAL HB 3.500 . 5.000 4.312 3.880 4.714 . 0 0 "[ . 1 . 2 . ]" 1
182 1 13 ASP H 1 40 VAL QG 3.500 . 7.400 4.539 4.256 4.818 . 0 0 "[ . 1 . 2 . ]" 1
183 1 13 ASP H 1 41 TYR HA 3.500 . 5.000 3.258 2.756 3.658 . 0 0 "[ . 1 . 2 . ]" 1
184 1 13 ASP H 1 41 TYR QD 2.700 . 5.500 3.844 3.506 4.157 . 0 0 "[ . 1 . 2 . ]" 1
185 1 15 CYS HA 1 20 TRP H 2.300 . 2.800 2.003 1.854 2.314 . 0 0 "[ . 1 . 2 . ]" 1
186 1 15 CYS HA 1 20 TRP QB 2.700 . 4.500 2.374 2.132 2.904 . 0 0 "[ . 1 . 2 . ]" 1
187 1 18 LYS QB 1 20 TRP HE1 2.700 . 4.500 2.606 2.124 3.232 . 0 0 "[ . 1 . 2 . ]" 1
188 1 18 LYS QG 1 20 TRP HE1 3.500 . 6.000 3.845 2.623 4.838 . 0 0 "[ . 1 . 2 . ]" 1
189 1 18 LYS QB 1 20 TRP HZ2 3.500 . 6.000 3.215 2.603 3.860 . 0 0 "[ . 1 . 2 . ]" 1
190 1 18 LYS QG 1 20 TRP HZ2 2.700 . 4.500 2.960 2.036 3.799 . 0 0 "[ . 1 . 2 . ]" 1
191 1 18 LYS QD 1 20 TRP HZ2 3.500 . 6.000 3.501 1.890 5.136 . 0 0 "[ . 1 . 2 . ]" 1
192 1 20 TRP QB 1 31 ASN HD21 2.700 . 4.500 2.285 2.014 3.260 . 0 0 "[ . 1 . 2 . ]" 1
193 1 20 TRP QB 1 31 ASN HD22 2.700 . 4.500 2.422 1.854 3.967 . 0 0 "[ . 1 . 2 . ]" 1
194 1 20 TRP HE3 1 31 ASN QB 2.300 . 3.800 3.119 2.840 3.434 . 0 0 "[ . 1 . 2 . ]" 1
195 1 20 TRP HE3 1 31 ASN HD21 2.700 . 3.500 2.597 1.853 3.009 . 0 0 "[ . 1 . 2 . ]" 1
196 1 20 TRP HE3 1 31 ASN HD22 2.700 . 3.500 3.277 2.038 3.516 0.016 1 0 "[ . 1 . 2 . ]" 1
197 1 20 TRP HZ3 1 37 LEU QD 2.700 . 5.900 3.570 3.092 4.284 . 0 0 "[ . 1 . 2 . ]" 1
198 1 23 SER H 1 25 THR MG 3.500 . 6.800 4.071 3.509 4.638 . 0 0 "[ . 1 . 2 . ]" 1
199 1 23 SER H 1 30 THR H 3.500 . 5.000 4.603 4.455 4.785 . 0 0 "[ . 1 . 2 . ]" 1
200 1 23 SER H 1 31 ASN H 3.500 . 5.000 5.062 5.035 5.105 0.105 4 0 "[ . 1 . 2 . ]" 1
201 1 24 LYS H 1 29 CYS HA 3.500 . 5.000 4.741 4.439 4.924 . 0 0 "[ . 1 . 2 . ]" 1
202 1 24 LYS H 1 41 TYR HE1 3.500 . 5.000 4.664 4.306 4.945 . 0 0 "[ . 1 . 2 . ]" 1
203 1 24 LYS HA 1 41 TYR HE1 2.700 . 3.500 3.392 3.080 3.518 0.018 15 0 "[ . 1 . 2 . ]" 1
204 1 26 VAL QG 1 41 TYR QD 3.500 . 8.000 3.239 2.540 4.047 . 0 0 "[ . 1 . 2 . ]" 1
205 1 28 THR HA 1 39 CYS HA 3.500 . 5.000 4.752 4.598 4.950 . 0 0 "[ . 1 . 2 . ]" 1
206 1 28 THR HA 1 39 CYS H 3.500 . 5.000 4.336 4.039 4.528 . 0 0 "[ . 1 . 2 . ]" 1
207 1 28 THR HA 1 39 CYS HB3 2.300 . 2.800 2.142 1.881 2.303 . 0 0 "[ . 1 . 2 . ]" 1
208 1 28 THR HA 1 39 CYS HB2 2.300 . 2.800 2.713 2.389 2.812 0.012 25 0 "[ . 1 . 2 . ]" 1
209 1 29 CYS H 1 41 TYR HE2 3.500 . 5.000 4.093 3.424 4.941 . 0 0 "[ . 1 . 2 . ]" 1
210 1 32 CYS HA 1 37 LEU H 2.700 . 3.500 3.065 2.512 3.522 0.022 13 0 "[ . 1 . 2 . ]" 1
211 1 35 TYR H 1 37 LEU MD1 3.500 . 6.500 4.275 2.627 5.416 . 0 0 "[ . 1 . 2 . ]" 1
212 1 35 TYR H 1 37 LEU MD2 3.500 . 6.500 4.775 2.539 5.373 . 0 0 "[ . 1 . 2 . ]" 1
213 1 35 TYR QD 1 37 LEU MD1 2.700 . 6.000 2.133 1.709 3.535 . 0 0 "[ . 1 . 2 . ]" 1
214 1 35 TYR QD 1 37 LEU MD2 2.700 . 6.000 3.448 1.701 4.288 . 0 0 "[ . 1 . 2 . ]" 1
215 1 12 CYS H 1 12 CYS HB3 2.700 . 3.500 2.242 2.196 2.310 . 0 0 "[ . 1 . 2 . ]" 1
216 1 12 CYS H 1 12 CYS HB2 2.700 . 3.500 3.544 3.518 3.575 0.075 7 0 "[ . 1 . 2 . ]" 1
217 1 12 CYS HA 1 12 CYS HB3 2.300 . 2.800 2.677 2.642 2.701 . 0 0 "[ . 1 . 2 . ]" 1
218 1 12 CYS HA 1 12 CYS HB2 2.300 . 2.800 2.297 2.279 2.319 . 0 0 "[ . 1 . 2 . ]" 1
219 1 12 CYS HB3 1 13 ASP H 3.500 . 5.000 4.032 3.857 4.100 . 0 0 "[ . 1 . 2 . ]" 1
220 1 12 CYS HB2 1 13 ASP H 2.300 . 2.800 2.760 2.517 2.858 0.058 6 0 "[ . 1 . 2 . ]" 1
221 1 13 ASP H 1 13 ASP HB3 2.700 . 3.500 3.445 3.361 3.550 0.050 1 0 "[ . 1 . 2 . ]" 1
222 1 13 ASP H 1 13 ASP HB2 2.300 . 2.800 2.134 2.090 2.247 . 0 0 "[ . 1 . 2 . ]" 1
223 1 13 ASP HA 1 13 ASP HB3 2.700 . 3.500 2.779 2.679 2.829 . 0 0 "[ . 1 . 2 . ]" 1
224 1 13 ASP HA 1 13 ASP HB2 2.700 . 3.500 2.915 2.878 2.977 . 0 0 "[ . 1 . 2 . ]" 1
225 1 13 ASP HB2 1 14 ALA H 3.500 . 5.000 3.087 2.901 3.216 . 0 0 "[ . 1 . 2 . ]" 1
226 1 15 CYS H 1 15 CYS HB3 2.700 . 3.500 3.597 3.591 3.608 0.108 27 0 "[ . 1 . 2 . ]" 1
227 1 15 CYS H 1 15 CYS HB2 2.300 . 2.800 2.556 2.474 2.609 . 0 0 "[ . 1 . 2 . ]" 1
228 1 15 CYS HA 1 15 CYS HB3 2.100 . 2.400 2.430 2.409 2.464 0.064 1 0 "[ . 1 . 2 . ]" 1
229 1 15 CYS HB3 1 16 ARG H 3.500 . 5.000 4.278 4.194 4.322 . 0 0 "[ . 1 . 2 . ]" 1
230 1 15 CYS HB2 1 16 ARG H 2.700 . 3.500 3.390 3.287 3.443 . 0 0 "[ . 1 . 2 . ]" 1
231 1 15 CYS HB3 1 20 TRP H 3.500 . 5.000 2.321 2.052 2.575 . 0 0 "[ . 1 . 2 . ]" 1
232 1 15 CYS HB3 1 21 LYS HA 2.700 . 3.500 3.527 3.284 3.588 0.088 4 0 "[ . 1 . 2 . ]" 1
233 1 11 ALA MB 1 22 CYS HB3 2.300 . 4.300 3.035 2.107 3.534 . 0 0 "[ . 1 . 2 . ]" 1
234 1 12 CYS H 1 22 CYS HB2 3.500 . 5.000 1.931 1.824 2.031 . 0 0 "[ . 1 . 2 . ]" 1
235 1 12 CYS HB3 1 22 CYS HB3 2.300 . 2.800 2.963 2.946 2.996 0.196 6 0 "[ . 1 . 2 . ]" 1
236 1 22 CYS H 1 22 CYS HB3 2.300 . 2.800 2.594 2.517 2.813 0.013 1 0 "[ . 1 . 2 . ]" 1
237 1 22 CYS H 1 22 CYS HB2 2.700 . 3.500 2.682 2.606 3.096 . 0 0 "[ . 1 . 2 . ]" 1
238 1 22 CYS HA 1 22 CYS HB3 2.700 . 3.500 3.039 3.035 3.042 . 0 0 "[ . 1 . 2 . ]" 1
239 1 22 CYS HB3 1 23 SER H 3.500 . 5.000 3.569 3.498 3.652 . 0 0 "[ . 1 . 2 . ]" 1
240 1 27 PRO HA 1 27 PRO HB3 2.300 . 2.800 2.272 2.266 2.275 . 0 0 "[ . 1 . 2 . ]" 1
241 1 27 PRO HB2 1 28 THR H 2.700 . 3.500 2.713 2.614 3.041 . 0 0 "[ . 1 . 2 . ]" 1
242 1 12 CYS H 1 29 CYS HB3 3.500 . 5.000 5.060 5.024 5.090 0.090 15 0 "[ . 1 . 2 . ]" 1
243 1 23 SER H 1 29 CYS HB3 3.500 . 5.000 4.167 4.017 4.294 . 0 0 "[ . 1 . 2 . ]" 1
244 1 24 LYS H 1 29 CYS HB3 3.500 . 5.000 3.753 3.455 4.023 . 0 0 "[ . 1 . 2 . ]" 1
245 1 25 THR H 1 29 CYS HB3 3.500 . 5.000 3.188 2.861 3.647 . 0 0 "[ . 1 . 2 . ]" 1
246 1 29 CYS H 1 29 CYS HB3 2.700 . 3.500 2.579 2.448 2.728 . 0 0 "[ . 1 . 2 . ]" 1
247 1 29 CYS H 1 29 CYS HB2 3.500 . 5.000 3.628 3.603 3.642 . 0 0 "[ . 1 . 2 . ]" 1
248 1 29 CYS HA 1 29 CYS HB3 2.700 . 3.500 2.463 2.398 2.551 . 0 0 "[ . 1 . 2 . ]" 1
249 1 28 THR HA 1 32 CYS HB2 2.700 . 3.500 3.548 3.516 3.605 0.105 4 0 "[ . 1 . 2 . ]" 1
250 1 32 CYS H 1 32 CYS HB3 2.700 . 3.500 3.508 3.467 3.575 0.075 2 0 "[ . 1 . 2 . ]" 1
251 1 32 CYS H 1 32 CYS HB2 2.300 . 2.800 2.210 2.160 2.374 . 0 0 "[ . 1 . 2 . ]" 1
252 1 32 CYS HA 1 32 CYS HB3 2.700 . 3.500 2.683 2.541 2.744 . 0 0 "[ . 1 . 2 . ]" 1
253 1 32 CYS HB3 1 33 LEU H 2.700 . 3.500 3.445 3.202 3.534 0.034 23 0 "[ . 1 . 2 . ]" 1
254 1 32 CYS HB2 1 33 LEU H 2.700 . 3.500 2.979 2.647 3.179 . 0 0 "[ . 1 . 2 . ]" 1
255 1 32 CYS HB3 1 37 LEU H 2.700 . 3.500 2.908 2.356 3.294 . 0 0 "[ . 1 . 2 . ]" 1
256 1 34 LYS H 1 34 LYS HB3 2.700 . 3.500 2.701 2.481 2.767 . 0 0 "[ . 1 . 2 . ]" 1
257 1 34 LYS H 1 34 LYS HB2 2.700 . 3.500 2.462 2.398 2.626 . 0 0 "[ . 1 . 2 . ]" 1
258 1 34 LYS HB3 1 35 TYR H 2.700 . 3.500 2.136 1.928 2.286 . 0 0 "[ . 1 . 2 . ]" 1
259 1 34 LYS HB2 1 35 TYR H 2.700 . 3.500 3.496 3.416 3.574 0.074 28 0 "[ . 1 . 2 . ]" 1
260 1 34 LYS HB3 1 35 TYR QD 2.700 . 5.500 2.721 2.457 3.194 . 0 0 "[ . 1 . 2 . ]" 1
261 1 35 TYR H 1 35 TYR HB3 2.700 . 3.500 3.577 3.570 3.591 0.091 2 0 "[ . 1 . 2 . ]" 1
262 1 35 TYR H 1 35 TYR HB2 2.700 . 3.500 3.091 3.053 3.153 . 0 0 "[ . 1 . 2 . ]" 1
263 1 35 TYR HA 1 35 TYR HB2 2.300 . 2.800 2.917 2.902 2.926 0.126 2 0 "[ . 1 . 2 . ]" 1
264 1 35 TYR HB3 1 35 TYR QD 2.300 . 3.800 2.697 2.635 2.736 . 0 0 "[ . 1 . 2 . ]" 1
265 1 35 TYR HB2 1 35 TYR QD 2.300 . 3.800 2.315 2.302 2.334 . 0 0 "[ . 1 . 2 . ]" 1
266 1 35 TYR HB3 1 36 ASN H 3.500 . 5.000 4.587 4.514 4.643 . 0 0 "[ . 1 . 2 . ]" 1
267 1 35 TYR HB2 1 36 ASN H 3.500 . 5.000 3.784 3.588 3.983 . 0 0 "[ . 1 . 2 . ]" 1
268 1 35 TYR HB2 1 37 LEU QD 3.500 . 7.400 1.861 1.642 2.324 . 0 0 "[ . 1 . 2 . ]" 1
269 1 29 CYS H 1 39 CYS HB3 2.700 . 3.500 3.509 3.414 3.536 0.036 8 0 "[ . 1 . 2 . ]" 1
270 1 39 CYS H 1 39 CYS HB3 2.300 . 2.800 2.429 2.390 2.477 . 0 0 "[ . 1 . 2 . ]" 1
271 1 39 CYS H 1 39 CYS HB2 2.700 . 3.500 2.816 2.637 3.014 . 0 0 "[ . 1 . 2 . ]" 1
272 1 39 CYS HA 1 39 CYS HB3 2.700 . 3.500 3.031 3.028 3.033 . 0 0 "[ . 1 . 2 . ]" 1
273 1 39 CYS HB2 1 40 VAL H 3.500 . 5.000 4.382 4.344 4.479 . 0 0 "[ . 1 . 2 . ]" 1
274 1 28 THR MG 1 39 CYS HB3 2.700 . 5.000 1.835 1.719 3.899 . 0 0 "[ . 1 . 2 . ]" 1
275 1 28 THR MG 1 39 CYS HB2 2.300 . 4.300 2.062 1.853 3.516 . 0 0 "[ . 1 . 2 . ]" 1
276 1 41 TYR H 1 41 TYR HB3 3.500 . 5.000 3.738 3.696 3.783 . 0 0 "[ . 1 . 2 . ]" 1
277 1 41 TYR H 1 41 TYR HB2 2.300 . 2.800 2.605 2.549 2.699 . 0 0 "[ . 1 . 2 . ]" 1
278 1 41 TYR HB3 1 41 TYR QD 2.300 . 4.800 2.596 2.461 2.742 . 0 0 "[ . 1 . 2 . ]" 1
279 1 41 TYR HB2 1 41 TYR QD 2.300 . 4.800 2.319 2.302 2.370 . 0 0 "[ . 1 . 2 . ]" 1
280 1 41 TYR HB3 1 42 SER H 2.700 . 3.500 2.569 2.180 2.760 . 0 0 "[ . 1 . 2 . ]" 1
281 1 41 TYR HB2 1 42 SER H 3.500 . 5.000 3.886 3.608 4.033 . 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 6
_Distance_constraint_stats_list.Viol_count 21
_Distance_constraint_stats_list.Viol_total 19.658
_Distance_constraint_stats_list.Viol_max 0.073
_Distance_constraint_stats_list.Viol_rms 0.0119
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.0323
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 15 CYS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 24 LYS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 29 CYS 0.678 0.073 11 0 "[ . 1 . 2 . ]"
1 32 CYS 0.678 0.073 11 0 "[ . 1 . 2 . ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 12 CYS SG 1 15 CYS H 2.600 2.300 2.900 2.491 2.479 2.501 . 0 0 "[ . 1 . 2 . ]" 2
2 1 12 CYS SG 1 15 CYS N 3.600 3.300 3.900 3.451 3.437 3.470 . 0 0 "[ . 1 . 2 . ]" 2
3 1 22 CYS SG 1 24 LYS H 2.600 2.300 2.900 2.440 2.406 2.459 . 0 0 "[ . 1 . 2 . ]" 2
4 1 22 CYS SG 1 24 LYS N 3.600 3.300 3.900 3.390 3.356 3.422 . 0 0 "[ . 1 . 2 . ]" 2
5 1 29 CYS SG 1 32 CYS H 2.600 2.300 2.900 2.461 2.436 2.494 . 0 0 "[ . 1 . 2 . ]" 2
6 1 29 CYS SG 1 32 CYS N 3.600 3.300 3.900 3.291 3.227 3.432 0.073 11 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 15
_Distance_constraint_stats_list.Viol_count 216
_Distance_constraint_stats_list.Viol_total 392.111
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0467
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0311
_Distance_constraint_stats_list.Viol_average_violations_only 0.0626
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 12 CYS 3.470 0.113 23 0 "[ . 1 . 2 . ]"
1 15 CYS 2.101 0.091 4 0 "[ . 1 . 2 . ]"
1 22 CYS 4.816 0.172 17 0 "[ . 1 . 2 . ]"
1 29 CYS 9.180 0.172 17 0 "[ . 1 . 2 . ]"
1 32 CYS 6.698 0.141 17 0 "[ . 1 . 2 . ]"
1 39 CYS 0.777 0.050 27 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 12 CYS SG 1 15 CYS SG 4.200 3.900 4.500 3.910 3.866 4.090 0.034 23 0 "[ . 1 . 2 . ]" 3
2 1 12 CYS SG 1 22 CYS SG 4.200 3.900 4.500 4.045 3.893 4.279 0.007 8 0 "[ . 1 . 2 . ]" 3
3 1 12 CYS SG 1 29 CYS SG 3.800 3.500 4.100 3.498 3.453 3.754 0.047 12 0 "[ . 1 . 2 . ]" 3
4 1 15 CYS SG 1 22 CYS SG 4.200 3.900 4.500 4.185 4.025 4.342 . 0 0 "[ . 1 . 2 . ]" 3
5 1 15 CYS SG 1 29 CYS SG 4.200 3.900 4.500 4.526 4.354 4.579 0.079 9 0 "[ . 1 . 2 . ]" 3
6 1 22 CYS SG 1 29 CYS SG 4.200 3.900 4.500 3.758 3.728 3.789 0.172 17 0 "[ . 1 . 2 . ]" 3
7 1 12 CYS SG 1 32 CYS SG 4.200 3.900 4.500 4.590 4.545 4.613 0.113 23 0 "[ . 1 . 2 . ]" 3
8 1 29 CYS SG 1 32 CYS SG 4.200 3.900 4.500 3.783 3.759 3.813 0.141 17 0 "[ . 1 . 2 . ]" 3
9 1 32 CYS SG 1 39 CYS SG 4.200 3.900 4.500 4.304 3.981 4.499 . 0 0 "[ . 1 . 2 . ]" 3
10 1 29 CYS SG 1 39 CYS SG 4.200 3.900 4.500 4.110 3.879 4.530 0.030 4 0 "[ . 1 . 2 . ]" 3
11 1 12 CYS SG 1 39 CYS SG 4.200 3.900 4.500 4.133 3.931 4.272 . 0 0 "[ . 1 . 2 . ]" 3
12 1 15 CYS SG 1 32 CYS SG 6.200 5.950 6.450 6.468 6.351 6.541 0.091 4 0 "[ . 1 . 2 . ]" 3
13 1 22 CYS SG 1 39 CYS SG 6.200 5.950 6.450 5.926 5.900 5.944 0.050 27 0 "[ . 1 . 2 . ]" 3
14 1 15 CYS SG 1 39 CYS SG 7.400 7.000 7.800 7.546 7.395 7.664 . 0 0 "[ . 1 . 2 . ]" 3
15 1 22 CYS SG 1 32 CYS SG 7.400 7.000 7.800 7.197 7.053 7.266 . 0 0 "[ . 1 . 2 . ]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 80
_Distance_constraint_stats_list.Viol_total 63.752
_Distance_constraint_stats_list.Viol_max 0.121
_Distance_constraint_stats_list.Viol_rms 0.0193
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0095
_Distance_constraint_stats_list.Viol_average_violations_only 0.0275
_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 13 ASP 0.137 0.050 5 0 "[ . 1 . 2 . ]"
1 14 ALA 0.177 0.029 7 0 "[ . 1 . 2 . ]"
1 17 LYS 0.137 0.050 5 0 "[ . 1 . 2 . ]"
1 18 LYS 0.177 0.029 7 0 "[ . 1 . 2 . ]"
1 30 THR 0.280 0.034 26 0 "[ . 1 . 2 . ]"
1 31 ASN 1.605 0.121 4 0 "[ . 1 . 2 . ]"
1 34 LYS 0.280 0.034 26 0 "[ . 1 . 2 . ]"
1 35 TYR 1.605 0.121 4 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 13 ASP O 1 17 LYS N 3.000 2.800 3.200 3.150 2.968 3.250 0.050 5 0 "[ . 1 . 2 . ]" 4
2 1 13 ASP C 1 17 LYS N 4.100 3.800 4.400 4.201 4.030 4.308 . 0 0 "[ . 1 . 2 . ]" 4
3 1 14 ALA O 1 18 LYS N 3.000 2.800 3.200 3.160 3.038 3.229 0.029 7 0 "[ . 1 . 2 . ]" 4
4 1 14 ALA C 1 18 LYS N 4.100 3.800 4.400 4.323 4.193 4.403 0.003 25 0 "[ . 1 . 2 . ]" 4
5 1 30 THR O 1 34 LYS N 3.000 2.800 3.200 3.180 2.846 3.234 0.034 26 0 "[ . 1 . 2 . ]" 4
6 1 30 THR C 1 34 LYS N 4.100 3.800 4.400 4.210 4.003 4.299 . 0 0 "[ . 1 . 2 . ]" 4
7 1 31 ASN O 1 35 TYR N 3.000 2.800 3.200 3.250 3.225 3.321 0.121 4 0 "[ . 1 . 2 . ]" 4
8 1 31 ASN C 1 35 TYR N 4.100 3.800 4.400 4.347 4.248 4.504 0.104 4 0 "[ . 1 . 2 . ]" 4
stop_
save_
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