NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
530313 |
4a53   |
18041 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_4a53
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 310
_Distance_constraint_stats_list.Viol_count 997
_Distance_constraint_stats_list.Viol_total 2156.421
_Distance_constraint_stats_list.Viol_max 0.988
_Distance_constraint_stats_list.Viol_rms 0.0801
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0174
_Distance_constraint_stats_list.Viol_average_violations_only 0.1081
_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 5 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 VAL 0.062 0.018 15 0 "[ . 1 . 2]"
1 8 ALA 6.601 0.619 17 3 "[ * - 1 . + 2]"
1 9 ASP 0.195 0.018 19 0 "[ . 1 . 2]"
1 10 PHE 0.114 0.018 15 0 "[ . 1 . 2]"
1 11 TYR 7.273 0.619 17 3 "[ * - 1 . + 2]"
1 12 GLY 0.037 0.025 13 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASN 2.765 0.139 13 0 "[ . 1 . 2]"
1 15 VAL 1.357 0.067 7 0 "[ . 1 . 2]"
1 16 GLU 3.641 0.102 4 0 "[ . 1 . 2]"
1 17 VAL 16.792 0.988 3 20 [**+************-****]
1 18 LEU 3.136 0.134 7 0 "[ . 1 . 2]"
1 19 LEU 6.072 0.142 19 0 "[ . 1 . 2]"
1 20 ASN 4.362 0.123 8 0 "[ . 1 . 2]"
1 21 ASN 4.454 0.109 10 0 "[ . 1 . 2]"
1 22 ASP 5.394 0.122 11 0 "[ . 1 . 2]"
1 23 SER 2.916 0.122 11 0 "[ . 1 . 2]"
1 24 LYS 1.835 0.110 1 0 "[ . 1 . 2]"
1 25 ALA 0.728 0.054 16 0 "[ . 1 . 2]"
1 26 ARG 0.220 0.126 13 0 "[ . 1 . 2]"
1 27 GLY 3.867 0.224 13 0 "[ . 1 . 2]"
1 28 VAL 13.259 0.720 14 20 [*******-*****+******]
1 29 ILE 3.006 0.136 13 0 "[ . 1 . 2]"
1 30 THR 0.042 0.012 9 0 "[ . 1 . 2]"
1 31 ASN 3.482 0.158 7 0 "[ . 1 . 2]"
1 32 PHE 1.664 0.084 7 0 "[ . 1 . 2]"
1 33 ASP 2.015 0.085 7 0 "[ . 1 . 2]"
1 36 ASN 0.005 0.005 10 0 "[ . 1 . 2]"
1 37 SER 0.860 0.080 9 0 "[ . 1 . 2]"
1 38 ILE 16.163 0.695 10 20 [*******-*+**********]
1 39 LEU 4.100 0.158 7 0 "[ . 1 . 2]"
1 40 GLN 0.126 0.024 2 0 "[ . 1 . 2]"
1 41 LEU 0.024 0.011 16 0 "[ . 1 . 2]"
1 42 ARG 2.702 0.136 13 0 "[ . 1 . 2]"
1 43 LEU 13.536 0.720 14 20 [*******-*****+******]
1 44 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ASN 2.312 0.127 13 0 "[ . 1 . 2]"
1 46 ASP 5.659 0.155 16 0 "[ . 1 . 2]"
1 47 SER 3.613 0.155 16 0 "[ . 1 . 2]"
1 48 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 LYS 0.831 0.049 13 0 "[ . 1 . 2]"
1 50 SER 0.295 0.031 10 0 "[ . 1 . 2]"
1 51 ILE 0.863 0.050 10 0 "[ . 1 . 2]"
1 52 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 THR 15.621 0.695 10 20 [*******-*+**********]
1 54 LYS 9.692 0.480 19 0 "[ . 1 . 2]"
1 55 ASP 1.096 0.069 10 0 "[ . 1 . 2]"
1 56 ILE 5.410 0.122 1 0 "[ . 1 . 2]"
1 57 LYS 4.452 0.134 18 0 "[ . 1 . 2]"
1 58 ASP 4.343 0.142 19 0 "[ . 1 . 2]"
1 59 LEU 2.407 0.134 7 0 "[ . 1 . 2]"
1 60 ARG 18.592 0.988 3 20 [**+************-****]
1 61 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 62 LEU 1.119 0.067 7 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 32 PHE H 1 32 PHE HA 2.700 2.700 7.700 2.972 2.971 2.974 . 0 0 "[ . 1 . 2]" 1
2 1 23 SER H 1 23 SER HA 2.700 2.700 7.700 2.981 2.971 2.989 . 0 0 "[ . 1 . 2]" 1
3 1 29 ILE H 1 29 ILE HA 2.700 2.700 7.700 2.913 2.877 2.944 . 0 0 "[ . 1 . 2]" 1
4 1 25 ALA H 1 25 ALA HA 2.700 2.700 7.700 2.991 2.989 2.996 . 0 0 "[ . 1 . 2]" 1
5 1 54 LYS HA 1 54 LYS HG2 2.700 2.700 8.200 2.850 2.582 3.712 0.118 3 0 "[ . 1 . 2]" 1
6 1 14 ASN H 1 14 ASN HA 2.700 2.700 7.700 2.976 2.964 2.982 . 0 0 "[ . 1 . 2]" 1
7 1 61 ILE H 1 61 ILE HA 2.700 2.700 7.700 3.003 2.999 3.006 . 0 0 "[ . 1 . 2]" 1
8 1 26 ARG H 1 26 ARG HA 2.700 2.700 7.700 2.991 2.980 3.010 . 0 0 "[ . 1 . 2]" 1
9 1 6 SER H 1 6 SER HA 2.700 2.700 7.700 3.004 2.997 3.006 . 0 0 "[ . 1 . 2]" 1
10 1 47 SER H 1 47 SER HA 2.700 2.700 7.700 3.009 3.007 3.010 . 0 0 "[ . 1 . 2]" 1
11 1 33 ASP H 1 33 ASP HA 2.700 2.700 7.700 3.005 3.004 3.007 . 0 0 "[ . 1 . 2]" 1
12 1 17 VAL H 1 17 VAL HA 2.700 2.700 7.700 2.997 2.991 3.002 . 0 0 "[ . 1 . 2]" 1
13 1 28 VAL H 1 28 VAL HA 2.700 2.700 7.700 2.969 2.958 2.977 . 0 0 "[ . 1 . 2]" 1
14 1 48 THR H 1 48 THR HA 2.700 2.700 7.700 3.001 2.997 3.006 . 0 0 "[ . 1 . 2]" 1
15 1 59 LEU H 1 59 LEU HA 2.700 2.700 7.700 3.004 2.997 3.007 . 0 0 "[ . 1 . 2]" 1
16 1 54 LYS H 1 54 LYS QD 4.000 4.000 9.500 3.829 3.520 4.332 0.480 19 0 "[ . 1 . 2]" 1
17 1 16 GLU H 1 16 GLU HA 2.700 2.700 7.700 3.006 3.004 3.015 . 0 0 "[ . 1 . 2]" 1
18 1 15 VAL H 1 15 VAL HA 2.700 2.700 7.700 2.999 2.995 3.002 . 0 0 "[ . 1 . 2]" 1
19 1 60 ARG H 1 60 ARG HA 2.700 2.700 7.700 2.970 2.967 2.975 . 0 0 "[ . 1 . 2]" 1
20 1 18 LEU H 1 18 LEU HA 2.700 2.700 7.700 2.981 2.965 2.987 . 0 0 "[ . 1 . 2]" 1
21 1 56 ILE H 1 56 ILE HA 2.700 2.700 7.700 2.934 2.918 2.941 . 0 0 "[ . 1 . 2]" 1
22 1 43 LEU H 1 43 LEU HA 2.700 2.700 7.700 2.981 2.980 2.983 . 0 0 "[ . 1 . 2]" 1
23 1 49 LYS H 1 49 LYS HA 2.700 2.700 7.700 2.985 2.982 2.989 . 0 0 "[ . 1 . 2]" 1
24 1 41 LEU H 1 41 LEU HA 2.700 2.700 7.700 2.999 2.996 3.001 . 0 0 "[ . 1 . 2]" 1
25 1 26 ARG H 1 26 ARG HD3 4.000 4.000 9.000 4.309 3.874 4.849 0.126 13 0 "[ . 1 . 2]" 1
26 1 31 ASN H 1 31 ASN HA 2.700 2.700 7.700 2.992 2.958 3.005 . 0 0 "[ . 1 . 2]" 1
27 1 62 LEU H 1 62 LEU HA 2.700 2.700 7.700 2.942 2.886 2.972 . 0 0 "[ . 1 . 2]" 1
28 1 39 LEU H 1 39 LEU HA 2.700 2.700 7.700 3.012 3.009 3.013 . 0 0 "[ . 1 . 2]" 1
29 1 51 ILE H 1 51 ILE HA 2.700 2.700 7.700 3.004 3.003 3.006 . 0 0 "[ . 1 . 2]" 1
30 1 19 LEU H 1 19 LEU HA 2.700 2.700 7.700 2.947 2.941 2.956 . 0 0 "[ . 1 . 2]" 1
31 1 54 LYS HA 1 54 LYS HG3 2.700 2.700 8.200 2.968 2.641 3.720 0.059 18 0 "[ . 1 . 2]" 1
32 1 24 LYS H 1 24 LYS HA 2.700 2.700 7.700 2.995 2.993 2.997 . 0 0 "[ . 1 . 2]" 1
33 1 52 VAL H 1 52 VAL HA 2.700 2.700 7.700 2.910 2.902 2.929 . 0 0 "[ . 1 . 2]" 1
34 1 13 SER H 1 13 SER HA 2.700 2.700 7.700 2.953 2.951 2.954 . 0 0 "[ . 1 . 2]" 1
35 1 11 TYR H 1 11 TYR HA 2.700 2.700 7.700 2.884 2.859 2.907 . 0 0 "[ . 1 . 2]" 1
36 1 38 ILE H 1 38 ILE HA 2.700 2.700 7.700 3.004 3.002 3.007 . 0 0 "[ . 1 . 2]" 1
37 1 30 THR H 1 30 THR HA 2.700 2.700 7.700 3.002 2.996 3.005 . 0 0 "[ . 1 . 2]" 1
38 1 58 ASP H 1 58 ASP HA 2.700 2.700 7.700 2.979 2.977 2.987 . 0 0 "[ . 1 . 2]" 1
39 1 42 ARG H 1 42 ARG HA 2.700 2.700 7.700 2.989 2.980 3.007 . 0 0 "[ . 1 . 2]" 1
40 1 50 SER H 1 50 SER HA 2.700 2.700 7.700 2.987 2.974 3.004 . 0 0 "[ . 1 . 2]" 1
41 1 40 GLN H 1 40 GLN HA 2.700 2.700 7.700 2.979 2.973 2.985 . 0 0 "[ . 1 . 2]" 1
42 1 19 LEU HA 1 57 LYS QB 3.200 3.200 8.700 3.103 3.066 3.168 0.134 18 0 "[ . 1 . 2]" 1
43 1 15 VAL HA 1 62 LEU H 0.000 . 3.500 2.432 2.294 2.596 . 0 0 "[ . 1 . 2]" 1
44 1 14 ASN H 1 28 VAL MG1 0.000 . 5.800 3.995 3.512 4.247 . 0 0 "[ . 1 . 2]" 1
45 1 14 ASN QB 1 62 LEU H 0.000 . 4.800 4.247 4.084 4.300 . 0 0 "[ . 1 . 2]" 1
46 1 43 LEU H 1 48 THR HA 0.000 . 3.500 3.064 3.006 3.160 . 0 0 "[ . 1 . 2]" 1
47 1 10 PHE HD2 1 61 ILE MD 0.000 . 4.800 4.007 4.000 4.013 . 0 0 "[ . 1 . 2]" 1
48 1 33 ASP HB2 1 38 ILE H 0.000 . 4.000 3.554 3.413 3.680 . 0 0 "[ . 1 . 2]" 1
49 1 11 TYR HE2 1 31 ASN HA 2.700 2.700 3.200 3.236 3.217 3.282 0.082 2 0 "[ . 1 . 2]" 1
50 1 16 GLU H 1 60 ARG HG3 0.000 . 3.200 2.956 2.476 3.235 0.035 17 0 "[ . 1 . 2]" 1
51 1 15 VAL H 1 28 VAL HA 0.000 . 3.500 3.495 3.295 3.526 0.026 14 0 "[ . 1 . 2]" 1
52 1 15 VAL H 1 41 LEU MD2 0.000 . 5.800 3.723 3.240 4.038 . 0 0 "[ . 1 . 2]" 1
53 1 30 THR MG 1 42 ARG H 0.000 . 4.800 2.077 2.032 2.130 . 0 0 "[ . 1 . 2]" 1
54 1 39 LEU H 1 52 VAL HA 0.000 . 3.500 2.782 2.735 2.826 . 0 0 "[ . 1 . 2]" 1
55 1 29 ILE HA 1 41 LEU MD2 0.000 . 4.800 2.012 1.967 2.113 . 0 0 "[ . 1 . 2]" 1
56 1 41 LEU H 1 49 LYS H 0.000 . 3.500 3.260 2.995 3.406 . 0 0 "[ . 1 . 2]" 1
57 1 13 SER H 1 29 ILE MG 0.000 . 4.800 4.001 3.850 4.046 . 0 0 "[ . 1 . 2]" 1
58 1 38 ILE MD 1 53 THR H 4.000 4.000 5.000 3.314 3.305 3.323 0.695 10 20 [*******-*+**********] 1
59 1 17 VAL QG 1 60 ARG H 5.000 5.000 10.500 4.165 4.012 4.326 0.988 3 20 [**+************-****] 1
60 1 14 ASN H 1 62 LEU HB2 5.000 5.000 10.500 5.668 5.323 6.002 . 0 0 "[ . 1 . 2]" 1
61 1 40 GLN HA 1 51 ILE H 0.000 . 3.500 2.897 2.774 2.968 . 0 0 "[ . 1 . 2]" 1
62 1 38 ILE MD 1 52 VAL HB 0.000 . 4.000 3.469 3.466 3.471 . 0 0 "[ . 1 . 2]" 1
63 1 12 GLY H 1 29 ILE HB 0.000 . 4.000 2.600 1.989 3.108 . 0 0 "[ . 1 . 2]" 1
64 1 16 GLU H 1 61 ILE HA 0.000 . 3.500 3.118 3.088 3.216 . 0 0 "[ . 1 . 2]" 1
65 1 42 ARG HA 1 48 THR HA 0.000 . 2.700 2.230 2.033 2.392 . 0 0 "[ . 1 . 2]" 1
66 1 39 LEU H 1 53 THR H 0.000 . 3.500 3.515 3.510 3.520 0.020 20 0 "[ . 1 . 2]" 1
67 1 31 ASN HB2 1 40 GLN H 0.000 . 4.000 3.867 3.746 4.009 0.009 2 0 "[ . 1 . 2]" 1
68 1 27 GLY H 1 41 LEU MD2 0.000 . 5.800 3.549 3.071 4.037 . 0 0 "[ . 1 . 2]" 1
69 1 42 ARG HA 1 49 LYS H 0.000 . 3.500 3.528 3.510 3.549 0.049 13 0 "[ . 1 . 2]" 1
70 1 28 VAL H 1 43 LEU QD 4.000 4.000 9.000 3.348 3.280 3.486 0.720 14 20 [*******-*****+******] 1
71 1 15 VAL MG2 1 27 GLY H 0.000 . 5.800 3.689 3.548 3.777 . 0 0 "[ . 1 . 2]" 1
72 1 17 VAL H 1 25 ALA MB 0.000 . 5.800 3.858 3.577 4.087 . 0 0 "[ . 1 . 2]" 1
73 1 31 ASN H 1 40 GLN H 0.000 . 3.500 2.681 2.639 2.754 . 0 0 "[ . 1 . 2]" 1
74 1 38 ILE MG 1 50 SER HA 0.000 . 5.800 4.246 4.026 4.350 . 0 0 "[ . 1 . 2]" 1
75 1 14 ASN QB 1 28 VAL MG2 0.000 . 5.500 2.748 2.153 3.615 . 0 0 "[ . 1 . 2]" 1
76 1 16 GLU H 1 61 ILE MD 5.000 5.000 10.500 6.091 6.034 6.153 . 0 0 "[ . 1 . 2]" 1
77 1 11 TYR HE2 1 32 PHE H 3.200 3.200 7.200 3.715 3.181 4.492 0.019 16 0 "[ . 1 . 2]" 1
78 1 15 VAL H 1 62 LEU HB3 5.000 5.000 10.500 7.200 7.028 7.334 . 0 0 "[ . 1 . 2]" 1
79 1 41 LEU QB 1 49 LYS H 0.000 . 5.800 3.852 3.608 4.005 . 0 0 "[ . 1 . 2]" 1
80 1 15 VAL H 1 62 LEU HB2 5.000 5.000 10.500 5.588 5.408 5.827 . 0 0 "[ . 1 . 2]" 1
81 1 26 ARG HA 1 41 LEU MD1 0.000 . 4.800 4.013 4.005 4.029 . 0 0 "[ . 1 . 2]" 1
82 1 40 GLN QG 1 49 LYS H 0.000 . 5.800 5.179 5.173 5.184 . 0 0 "[ . 1 . 2]" 1
83 1 29 ILE HA 1 42 ARG H 0.000 . 3.500 3.606 3.580 3.636 0.136 13 0 "[ . 1 . 2]" 1
84 1 31 ASN H 1 40 GLN HB2 0.000 . 2.700 2.691 2.600 2.724 0.024 2 0 "[ . 1 . 2]" 1
85 1 30 THR HB 1 42 ARG H 0.000 . 5.000 4.974 4.895 5.006 0.006 8 0 "[ . 1 . 2]" 1
86 1 30 THR H 1 42 ARG H 0.000 . 5.000 3.888 3.862 3.943 . 0 0 "[ . 1 . 2]" 1
87 1 19 LEU HA 1 58 ASP H 0.000 . 4.000 4.110 4.092 4.142 0.142 19 0 "[ . 1 . 2]" 1
88 1 29 ILE HA 1 41 LEU HA 0.000 . 2.700 2.479 2.405 2.535 . 0 0 "[ . 1 . 2]" 1
89 1 12 GLY H 1 28 VAL MG1 0.000 . 4.800 3.315 3.025 3.864 . 0 0 "[ . 1 . 2]" 1
90 1 17 VAL HA 1 59 LEU HA 0.000 . 2.700 2.240 2.214 2.269 . 0 0 "[ . 1 . 2]" 1
91 1 14 ASN HA 1 28 VAL HA 0.000 . 2.700 2.064 1.995 2.192 . 0 0 "[ . 1 . 2]" 1
92 1 17 VAL H 1 26 ARG HA 0.000 . 3.500 3.432 3.328 3.560 0.060 13 0 "[ . 1 . 2]" 1
93 1 14 ASN HA 1 28 VAL MG1 0.000 . 4.800 3.620 3.316 3.786 . 0 0 "[ . 1 . 2]" 1
94 1 18 LEU H 1 59 LEU HA 0.000 . 3.500 3.620 3.599 3.634 0.134 7 0 "[ . 1 . 2]" 1
95 1 15 VAL H 1 29 ILE H 0.000 . 5.000 4.139 3.911 4.243 . 0 0 "[ . 1 . 2]" 1
96 1 14 ASN H 1 61 ILE MG 0.000 . 5.800 4.332 4.187 4.552 . 0 0 "[ . 1 . 2]" 1
97 1 13 SER H 1 29 ILE H 0.000 . 3.500 3.265 3.135 3.395 . 0 0 "[ . 1 . 2]" 1
98 1 38 ILE HA 1 53 THR H 0.000 . 3.200 2.711 2.663 2.767 . 0 0 "[ . 1 . 2]" 1
99 1 28 VAL HB 1 42 ARG H 0.000 . 4.000 3.473 3.351 3.612 . 0 0 "[ . 1 . 2]" 1
100 1 16 GLU H 1 60 ARG HD3 0.000 . 5.000 4.674 4.394 5.042 0.042 14 0 "[ . 1 . 2]" 1
101 1 18 LEU H 1 56 ILE MG 0.000 . 5.800 4.036 3.971 4.099 . 0 0 "[ . 1 . 2]" 1
102 1 12 GLY H 1 29 ILE MG 0.000 . 5.800 3.019 2.208 3.442 . 0 0 "[ . 1 . 2]" 1
103 1 15 VAL HA 1 62 LEU MD2 0.000 . 5.800 4.670 4.541 4.709 . 0 0 "[ . 1 . 2]" 1
104 1 18 LEU HA 1 24 LYS HA 0.000 . 2.700 2.261 2.189 2.343 . 0 0 "[ . 1 . 2]" 1
105 1 30 THR HB 1 40 GLN HB2 0.000 . 5.000 4.047 3.944 4.154 . 0 0 "[ . 1 . 2]" 1
106 1 28 VAL H 1 44 ALA H 0.000 . 5.000 4.499 4.359 4.623 . 0 0 "[ . 1 . 2]" 1
107 1 17 VAL HA 1 60 ARG H 0.000 . 3.500 3.207 3.125 3.301 . 0 0 "[ . 1 . 2]" 1
108 1 16 GLU HG2 1 25 ALA H 0.000 . 4.000 3.515 3.129 3.689 . 0 0 "[ . 1 . 2]" 1
109 1 18 LEU MD1 1 24 LYS H 0.000 . 5.800 4.891 4.853 4.918 . 0 0 "[ . 1 . 2]" 1
110 1 28 VAL H 1 41 LEU HA 0.000 . 5.000 4.569 4.305 4.700 . 0 0 "[ . 1 . 2]" 1
111 1 32 PHE HD1 1 39 LEU HA 0.000 . 3.200 3.216 3.209 3.227 0.027 5 0 "[ . 1 . 2]" 1
112 1 41 LEU H 1 50 SER HA 0.000 . 3.500 3.464 3.373 3.511 0.011 16 0 "[ . 1 . 2]" 1
113 1 16 GLU H 1 62 LEU H 0.000 . 4.000 3.767 3.681 3.889 . 0 0 "[ . 1 . 2]" 1
114 1 19 LEU HA 1 56 ILE HA 0.000 . 3.500 2.802 2.762 2.904 . 0 0 "[ . 1 . 2]" 1
115 1 15 VAL HA 1 62 LEU HG 3.200 3.200 8.700 3.144 3.133 3.161 0.067 7 0 "[ . 1 . 2]" 1
116 1 40 GLN HA 1 50 SER HA 0.000 . 2.700 2.017 1.992 2.029 . 0 0 "[ . 1 . 2]" 1
117 1 20 ASN H 1 57 LYS HB3 3.200 3.200 8.700 4.414 4.361 4.520 . 0 0 "[ . 1 . 2]" 1
118 1 40 GLN HG3 1 50 SER HA 2.700 2.700 8.200 3.303 3.204 3.505 . 0 0 "[ . 1 . 2]" 1
119 1 17 VAL QG 1 57 LYS H 0.000 . 5.800 3.327 3.285 3.451 . 0 0 "[ . 1 . 2]" 1
120 1 14 ASN HD22 1 28 VAL MG2 0.000 . 4.000 2.865 1.939 3.334 . 0 0 "[ . 1 . 2]" 1
121 1 16 GLU HA 1 26 ARG HA 0.000 . 2.700 1.981 1.941 2.130 . 0 0 "[ . 1 . 2]" 1
122 1 31 ASN H 1 39 LEU HA 0.000 . 4.000 4.131 4.121 4.158 0.158 7 0 "[ . 1 . 2]" 1
123 1 18 LEU HA 1 25 ALA H 0.000 . 3.500 3.536 3.520 3.554 0.054 16 0 "[ . 1 . 2]" 1
124 1 27 GLY HA2 1 43 LEU HA 0.000 . 3.200 3.126 3.026 3.424 0.224 13 0 "[ . 1 . 2]" 1
125 1 18 LEU MD2 1 58 ASP HB3 0.000 . 5.800 4.775 4.704 4.850 . 0 0 "[ . 1 . 2]" 1
126 1 30 THR H 1 41 LEU HA 0.000 . 3.500 3.174 3.109 3.207 . 0 0 "[ . 1 . 2]" 1
127 1 12 GLY H 1 30 THR HA 3.200 3.200 8.200 3.536 3.188 4.053 0.012 9 0 "[ . 1 . 2]" 1
128 1 17 VAL H 1 25 ALA H 0.000 . 3.500 3.072 2.844 3.312 . 0 0 "[ . 1 . 2]" 1
129 1 28 VAL H 1 42 ARG H 0.000 . 4.000 3.497 3.203 3.669 . 0 0 "[ . 1 . 2]" 1
130 1 14 ASN HA 1 29 ILE H 0.000 . 3.500 3.545 3.525 3.568 0.068 9 0 "[ . 1 . 2]" 1
131 1 18 LEU HB2 1 58 ASP HB2 0.000 . 2.700 1.957 1.892 1.995 . 0 0 "[ . 1 . 2]" 1
132 1 16 GLU H 1 62 LEU MD2 0.000 . 4.800 4.041 4.031 4.069 . 0 0 "[ . 1 . 2]" 1
133 1 33 ASP H 1 38 ILE H 2.400 2.400 3.500 2.342 2.315 2.357 0.085 7 0 "[ . 1 . 2]" 1
134 1 15 VAL HA 1 61 ILE HA 0.000 . 2.700 2.168 2.098 2.322 . 0 0 "[ . 1 . 2]" 1
135 1 18 LEU H 1 58 ASP H 0.000 . 3.500 2.987 2.940 3.057 . 0 0 "[ . 1 . 2]" 1
136 1 28 VAL H 1 41 LEU MD2 0.000 . 5.800 4.110 3.456 4.412 . 0 0 "[ . 1 . 2]" 1
137 1 15 VAL H 1 27 GLY H 0.000 . 3.200 3.141 2.964 3.216 0.016 13 0 "[ . 1 . 2]" 1
138 1 14 ASN HD21 1 28 VAL MG2 0.000 . 4.000 2.743 1.901 3.347 . 0 0 "[ . 1 . 2]" 1
139 1 39 LEU H 1 51 ILE H 0.000 . 3.500 3.543 3.535 3.550 0.050 10 0 "[ . 1 . 2]" 1
140 1 14 ASN HA 1 27 GLY H 0.000 . 4.000 4.094 4.081 4.139 0.139 13 0 "[ . 1 . 2]" 1
141 1 16 GLU H 1 60 ARG HD2 0.000 . 5.000 4.825 4.359 5.101 0.101 9 0 "[ . 1 . 2]" 1
142 1 27 GLY HA2 1 43 LEU QD 0.000 . 4.800 2.354 2.024 2.991 . 0 0 "[ . 1 . 2]" 1
143 1 11 TYR HD2 1 32 PHE H 3.200 3.200 8.200 5.609 4.619 6.778 . 0 0 "[ . 1 . 2]" 1
144 1 30 THR H 1 41 LEU MD2 0.000 . 5.800 3.648 3.352 3.811 . 0 0 "[ . 1 . 2]" 1
145 1 27 GLY HA3 1 43 LEU HA 0.000 . 4.000 2.879 2.361 3.140 . 0 0 "[ . 1 . 2]" 1
146 1 18 LEU MD1 1 24 LYS HA 0.000 . 4.800 4.004 3.959 4.060 . 0 0 "[ . 1 . 2]" 1
147 1 42 ARG QG 1 48 THR HA 0.000 . 4.000 3.360 3.011 3.583 . 0 0 "[ . 1 . 2]" 1
148 1 13 SER H 1 29 ILE MD 0.000 . 5.800 3.433 3.006 3.731 . 0 0 "[ . 1 . 2]" 1
149 1 16 GLU HA 1 27 GLY H 0.000 . 3.500 3.587 3.572 3.602 0.102 4 0 "[ . 1 . 2]" 1
150 1 16 GLU H 1 61 ILE MG 0.000 . 5.800 4.849 4.839 4.882 . 0 0 "[ . 1 . 2]" 1
151 1 18 LEU MD2 1 24 LYS QE 0.000 . 6.500 3.551 2.919 4.856 . 0 0 "[ . 1 . 2]" 1
152 1 19 LEU H 1 24 LYS HA 0.000 . 3.500 3.592 3.573 3.610 0.110 1 0 "[ . 1 . 2]" 1
153 1 20 ASN H 1 57 LYS HB2 3.200 3.200 8.700 3.168 3.138 3.199 0.062 15 0 "[ . 1 . 2]" 1
154 1 16 GLU H 1 60 ARG HG2 0.000 . 3.200 2.887 2.620 3.282 0.082 11 0 "[ . 1 . 2]" 1
155 1 14 ASN HA 1 28 VAL MG2 0.000 . 4.000 2.968 2.658 3.254 . 0 0 "[ . 1 . 2]" 1
156 1 30 THR H 1 40 GLN HB2 0.000 . 4.000 3.719 3.544 3.824 . 0 0 "[ . 1 . 2]" 1
157 1 32 PHE HA 1 39 LEU HA 0.000 . 3.500 2.766 2.566 2.860 . 0 0 "[ . 1 . 2]" 1
158 1 18 LEU MD2 1 25 ALA H 0.000 . 4.000 3.189 3.105 3.242 . 0 0 "[ . 1 . 2]" 1
159 1 12 GLY H 1 29 ILE H 0.000 . 5.000 3.568 3.361 3.884 . 0 0 "[ . 1 . 2]" 1
160 1 32 PHE HA 1 38 ILE H 0.000 . 4.000 4.065 4.035 4.084 0.084 7 0 "[ . 1 . 2]" 1
161 1 12 GLY HA3 1 28 VAL MG1 0.000 . 4.000 2.072 1.925 2.313 . 0 0 "[ . 1 . 2]" 1
162 1 28 VAL H 1 43 LEU HA 0.000 . 4.000 2.666 2.509 2.758 . 0 0 "[ . 1 . 2]" 1
163 1 13 SER H 1 29 ILE HB 0.000 . 3.200 2.671 2.498 2.829 . 0 0 "[ . 1 . 2]" 1
164 1 20 ASN H 1 57 LYS H 0.000 . 3.500 3.594 3.569 3.623 0.123 8 0 "[ . 1 . 2]" 1
165 1 27 GLY HA3 1 43 LEU QD 0.000 . 4.800 1.928 1.858 2.002 . 0 0 "[ . 1 . 2]" 1
166 1 14 ASN H 1 62 LEU HB3 5.000 5.000 10.500 7.337 6.988 7.618 . 0 0 "[ . 1 . 2]" 1
167 1 30 THR MG 1 41 LEU HA 0.000 . 4.000 3.332 3.307 3.337 . 0 0 "[ . 1 . 2]" 1
168 1 18 LEU MD2 1 58 ASP HB2 0.000 . 4.800 4.013 4.001 4.024 . 0 0 "[ . 1 . 2]" 1
169 1 11 TYR HE1 1 29 ILE MG 0.000 . 4.800 3.708 3.049 3.912 . 0 0 "[ . 1 . 2]" 1
170 1 28 VAL H 1 42 ARG QB 0.000 . 4.800 3.953 3.770 4.052 . 0 0 "[ . 1 . 2]" 1
171 1 32 PHE HD1 1 53 THR MG 0.000 . 4.800 3.192 2.953 3.277 . 0 0 "[ . 1 . 2]" 1
172 1 12 GLY HA2 1 28 VAL MG1 0.000 . 3.500 3.317 3.213 3.369 . 0 0 "[ . 1 . 2]" 1
173 1 33 ASP H 1 38 ILE HB 0.000 . 4.000 3.635 3.581 3.732 . 0 0 "[ . 1 . 2]" 1
174 1 38 ILE MD 1 52 VAL HA 0.000 . 4.000 1.985 1.965 1.998 . 0 0 "[ . 1 . 2]" 1
175 1 39 LEU MD2 1 53 THR HB 0.000 . 5.800 4.842 4.836 4.846 . 0 0 "[ . 1 . 2]" 1
176 1 19 LEU HA 1 57 LYS H 0.000 . 2.700 2.156 2.122 2.224 . 0 0 "[ . 1 . 2]" 1
177 1 11 TYR HD1 1 29 ILE MG 0.000 . 3.500 2.951 2.939 2.972 . 0 0 "[ . 1 . 2]" 1
178 1 26 ARG H 1 43 LEU QD 0.000 . 4.800 3.543 3.266 3.667 . 0 0 "[ . 1 . 2]" 1
179 1 27 GLY H 1 41 LEU MD1 0.000 . 5.800 3.996 3.660 4.187 . 0 0 "[ . 1 . 2]" 1
180 1 39 LEU MD2 1 51 ILE H 0.000 . 5.800 4.850 4.844 4.856 . 0 0 "[ . 1 . 2]" 1
181 1 7 VAL HA 1 10 PHE HD1 0.000 . 2.700 2.277 2.038 2.701 0.001 9 0 "[ . 1 . 2]" 1
182 1 7 VAL MG1 1 11 TYR H 0.000 . 4.800 3.934 3.610 4.010 . 0 0 "[ . 1 . 2]" 1
183 1 19 LEU H 1 23 SER HB2 4.000 4.000 9.000 5.117 4.984 5.448 . 0 0 "[ . 1 . 2]" 1
184 1 7 VAL HA 1 10 PHE H 0.000 . 3.500 3.484 3.362 3.518 0.018 15 0 "[ . 1 . 2]" 1
185 1 43 LEU H 1 47 SER HB3 4.000 4.000 9.500 4.949 4.823 5.007 . 0 0 "[ . 1 . 2]" 1
186 1 33 ASP HA 1 36 ASN H 0.000 . 5.000 4.895 4.710 5.005 0.005 10 0 "[ . 1 . 2]" 1
187 1 56 ILE MG 1 58 ASP H 0.000 . 4.000 2.526 2.493 2.574 . 0 0 "[ . 1 . 2]" 1
188 1 53 THR HA 1 56 ILE H 0.000 . 3.500 3.567 3.563 3.572 0.072 15 0 "[ . 1 . 2]" 1
189 1 43 LEU HG 1 47 SER H 0.000 . 5.000 4.683 4.497 4.867 . 0 0 "[ . 1 . 2]" 1
190 1 43 LEU H 1 47 SER HB2 4.000 4.000 9.500 3.987 3.975 3.995 0.025 5 0 "[ . 1 . 2]" 1
191 1 8 ALA MB 1 11 TYR HD2 0.000 . 4.800 5.098 4.547 5.419 0.619 17 3 "[ * - 1 . + 2]" 1
192 1 8 ALA HA 1 11 TYR H 0.000 . 3.500 3.281 3.147 3.382 . 0 0 "[ . 1 . 2]" 1
193 1 21 ASN HD22 1 23 SER H 4.000 4.000 9.000 4.028 3.988 4.233 0.012 20 0 "[ . 1 . 2]" 1
194 1 33 ASP HB3 1 37 SER H 0.000 . 4.000 3.529 3.324 3.644 . 0 0 "[ . 1 . 2]" 1
195 1 56 ILE HA 1 58 ASP H 0.000 . 3.500 3.607 3.595 3.622 0.122 1 0 "[ . 1 . 2]" 1
196 1 52 VAL HB 1 54 LYS H 0.000 . 5.000 3.615 3.555 3.810 . 0 0 "[ . 1 . 2]" 1
197 1 19 LEU H 1 23 SER H 0.000 . 3.500 3.337 3.257 3.488 . 0 0 "[ . 1 . 2]" 1
198 1 43 LEU H 1 47 SER H 0.000 . 4.000 3.551 3.498 3.598 . 0 0 "[ . 1 . 2]" 1
199 1 33 ASP H 1 37 SER HA 0.000 . 3.500 3.543 3.524 3.580 0.080 9 0 "[ . 1 . 2]" 1
200 1 53 THR HA 1 56 ILE MD 0.000 . 4.000 1.937 1.924 1.947 . 0 0 "[ . 1 . 2]" 1
201 1 52 VAL HB 1 55 ASP H 0.000 . 5.000 3.643 3.485 3.703 . 0 0 "[ . 1 . 2]" 1
202 1 29 ILE MG 1 31 ASN H 0.000 . 4.800 2.900 2.661 3.064 . 0 0 "[ . 1 . 2]" 1
203 1 54 LYS HA 1 56 ILE H 0.000 . 3.500 3.597 3.588 3.605 0.105 13 0 "[ . 1 . 2]" 1
204 1 6 SER QB 1 8 ALA H 0.000 . 4.700 2.736 2.634 2.777 . 0 0 "[ . 1 . 2]" 1
205 1 43 LEU QB 1 47 SER H 0.000 . 4.800 3.178 2.895 3.489 . 0 0 "[ . 1 . 2]" 1
206 1 52 VAL MG2 1 54 LYS H 0.000 . 5.800 4.639 4.588 4.709 . 0 0 "[ . 1 . 2]" 1
207 1 19 LEU H 1 23 SER HB3 4.000 4.000 9.000 5.160 4.925 5.466 . 0 0 "[ . 1 . 2]" 1
208 1 18 LEU MD1 1 22 ASP H 0.000 . 5.800 4.936 4.916 4.950 . 0 0 "[ . 1 . 2]" 1
209 1 28 VAL H 1 29 ILE H 3.200 3.200 8.200 4.567 4.507 4.616 . 0 0 "[ . 1 . 2]" 1
210 1 61 ILE HA 1 62 LEU H 0.000 . 2.700 2.226 2.219 2.233 . 0 0 "[ . 1 . 2]" 1
211 1 39 LEU H 1 40 GLN H 3.200 3.200 8.200 4.309 4.280 4.390 . 0 0 "[ . 1 . 2]" 1
212 1 19 LEU HA 1 20 ASN HB3 0.000 . 5.000 4.729 4.699 5.007 0.007 10 0 "[ . 1 . 2]" 1
213 1 55 ASP H 1 56 ILE H 0.000 . 2.700 2.663 2.655 2.678 . 0 0 "[ . 1 . 2]" 1
214 1 48 THR H 1 49 LYS H 3.200 3.200 8.200 4.463 4.425 4.498 . 0 0 "[ . 1 . 2]" 1
215 1 10 PHE HA 1 11 TYR H 3.200 3.200 8.200 3.541 3.515 3.554 . 0 0 "[ . 1 . 2]" 1
216 1 15 VAL HA 1 16 GLU H 0.000 . 2.700 2.406 2.368 2.432 . 0 0 "[ . 1 . 2]" 1
217 1 9 ASP HA 1 10 PHE H 3.200 3.200 8.200 3.565 3.559 3.567 . 0 0 "[ . 1 . 2]" 1
218 1 41 LEU H 1 42 ARG H 3.200 3.200 8.200 4.362 4.344 4.417 . 0 0 "[ . 1 . 2]" 1
219 1 41 LEU HA 1 42 ARG H 0.000 . 2.700 2.202 2.196 2.209 . 0 0 "[ . 1 . 2]" 1
220 1 14 ASN HA 1 15 VAL H 0.000 . 2.700 2.196 2.186 2.202 . 0 0 "[ . 1 . 2]" 1
221 1 59 LEU HA 1 60 ARG H 0.000 . 2.700 2.258 2.250 2.268 . 0 0 "[ . 1 . 2]" 1
222 1 38 ILE H 1 39 LEU H 3.200 3.200 8.200 4.472 4.434 4.492 . 0 0 "[ . 1 . 2]" 1
223 1 56 ILE H 1 57 LYS H 3.200 3.200 8.200 4.415 4.404 4.428 . 0 0 "[ . 1 . 2]" 1
224 1 47 SER H 1 48 THR H 3.200 3.200 8.200 4.472 4.445 4.508 . 0 0 "[ . 1 . 2]" 1
225 1 16 GLU H 1 17 VAL H 3.200 3.200 8.200 4.501 4.487 4.509 . 0 0 "[ . 1 . 2]" 1
226 1 9 ASP H 1 10 PHE H 0.000 . 2.700 2.700 2.677 2.709 0.009 19 0 "[ . 1 . 2]" 1
227 1 19 LEU HA 1 20 ASN H 0.000 . 2.700 2.561 2.529 2.577 . 0 0 "[ . 1 . 2]" 1
228 1 12 GLY H 1 13 SER H 0.000 . 2.700 2.567 2.494 2.612 . 0 0 "[ . 1 . 2]" 1
229 1 13 SER H 1 14 ASN H 3.200 3.200 8.200 4.634 4.615 4.645 . 0 0 "[ . 1 . 2]" 1
230 1 21 ASN H 1 22 ASP H 0.000 . 2.700 2.759 2.738 2.777 0.077 18 0 "[ . 1 . 2]" 1
231 1 24 LYS HA 1 25 ALA H 0.000 . 2.700 2.227 2.212 2.248 . 0 0 "[ . 1 . 2]" 1
232 1 52 VAL H 1 53 THR H 3.200 3.200 8.200 4.642 4.627 4.651 . 0 0 "[ . 1 . 2]" 1
233 1 37 SER HA 1 38 ILE H 0.000 . 2.700 2.549 2.544 2.553 . 0 0 "[ . 1 . 2]" 1
234 1 55 ASP HA 1 56 ILE H 3.200 3.200 8.200 3.275 3.255 3.289 . 0 0 "[ . 1 . 2]" 1
235 1 50 SER H 1 51 ILE H 3.200 3.200 8.200 4.422 4.317 4.494 . 0 0 "[ . 1 . 2]" 1
236 1 51 ILE HA 1 52 VAL H 0.000 . 2.700 2.222 2.217 2.237 . 0 0 "[ . 1 . 2]" 1
237 1 13 SER HA 1 14 ASN H 0.000 . 2.700 2.295 2.253 2.353 . 0 0 "[ . 1 . 2]" 1
238 1 18 LEU HA 1 19 LEU H 0.000 . 2.700 2.207 2.202 2.214 . 0 0 "[ . 1 . 2]" 1
239 1 54 LYS H 1 55 ASP H 0.000 . 2.700 2.755 2.723 2.769 0.069 10 0 "[ . 1 . 2]" 1
240 1 14 ASN H 1 15 VAL H 3.200 3.200 8.200 4.385 4.367 4.412 . 0 0 "[ . 1 . 2]" 1
241 1 26 ARG H 1 27 GLY H 3.200 3.200 8.200 4.453 4.419 4.522 . 0 0 "[ . 1 . 2]" 1
242 1 42 ARG HA 1 43 LEU H 0.000 . 2.700 2.210 2.204 2.215 . 0 0 "[ . 1 . 2]" 1
243 1 18 LEU H 1 19 LEU H 3.200 3.200 8.200 4.553 4.546 4.573 . 0 0 "[ . 1 . 2]" 1
244 1 17 VAL HA 1 18 LEU H 0.000 . 2.700 2.265 2.248 2.272 . 0 0 "[ . 1 . 2]" 1
245 1 22 ASP H 1 23 SER H 0.000 . 2.700 2.757 2.747 2.822 0.122 11 0 "[ . 1 . 2]" 1
246 1 30 THR H 1 31 ASN H 0.000 . 2.700 2.003 1.964 2.037 . 0 0 "[ . 1 . 2]" 1
247 1 51 ILE H 1 52 VAL H 3.200 3.200 8.200 4.358 4.338 4.398 . 0 0 "[ . 1 . 2]" 1
248 1 27 GLY H 1 28 VAL H 3.200 3.200 8.200 4.386 4.382 4.391 . 0 0 "[ . 1 . 2]" 1
249 1 58 ASP H 1 59 LEU H 3.200 3.200 8.200 4.398 4.368 4.440 . 0 0 "[ . 1 . 2]" 1
250 1 46 ASP H 1 47 SER H 0.000 . 2.700 2.727 2.707 2.746 0.046 17 0 "[ . 1 . 2]" 1
251 1 57 LYS HA 1 58 ASP H 3.200 3.200 8.200 3.560 3.555 3.565 . 0 0 "[ . 1 . 2]" 1
252 1 5 MET HA 1 6 SER H 0.000 . 2.700 2.347 2.212 2.637 . 0 0 "[ . 1 . 2]" 1
253 1 42 ARG H 1 43 LEU H 3.200 3.200 8.200 4.475 4.389 4.511 . 0 0 "[ . 1 . 2]" 1
254 1 24 LYS H 1 25 ALA H 3.200 3.200 8.200 4.514 4.494 4.540 . 0 0 "[ . 1 . 2]" 1
255 1 7 VAL H 1 8 ALA H 0.000 . 2.700 2.628 2.602 2.680 . 0 0 "[ . 1 . 2]" 1
256 1 22 ASP HA 1 23 SER H 3.200 3.200 8.200 3.117 3.080 3.132 0.120 11 0 "[ . 1 . 2]" 1
257 1 23 SER HA 1 24 LYS H 0.000 . 2.700 2.271 2.251 2.313 . 0 0 "[ . 1 . 2]" 1
258 1 31 ASN H 1 32 PHE H 3.200 3.200 8.200 4.419 4.364 4.455 . 0 0 "[ . 1 . 2]" 1
259 1 26 ARG HA 1 27 GLY H 0.000 . 2.700 2.307 2.254 2.380 . 0 0 "[ . 1 . 2]" 1
260 1 21 ASN HA 1 22 ASP H 3.200 3.200 8.200 3.129 3.096 3.145 0.104 11 0 "[ . 1 . 2]" 1
261 1 56 ILE HA 1 57 LYS H 0.000 . 2.700 2.221 2.214 2.228 . 0 0 "[ . 1 . 2]" 1
262 1 30 THR HA 1 31 ASN H 3.200 3.200 8.200 3.576 3.519 3.598 . 0 0 "[ . 1 . 2]" 1
263 1 49 LYS HG2 1 50 SER H 0.000 . 4.000 3.424 2.647 4.031 0.031 10 0 "[ . 1 . 2]" 1
264 1 16 GLU HA 1 17 VAL H 0.000 . 2.700 2.278 2.247 2.288 . 0 0 "[ . 1 . 2]" 1
265 1 39 LEU HA 1 40 GLN H 0.000 . 2.700 2.200 2.196 2.204 . 0 0 "[ . 1 . 2]" 1
266 1 25 ALA H 1 26 ARG H 3.200 3.200 8.200 4.424 4.399 4.446 . 0 0 "[ . 1 . 2]" 1
267 1 57 LYS H 1 58 ASP H 0.000 . 2.700 2.445 2.400 2.468 . 0 0 "[ . 1 . 2]" 1
268 1 47 SER HA 1 48 THR H 0.000 . 2.700 2.247 2.230 2.264 . 0 0 "[ . 1 . 2]" 1
269 1 19 LEU HA 1 20 ASN HD21 0.000 . 5.000 5.003 4.982 5.053 0.053 10 0 "[ . 1 . 2]" 1
270 1 10 PHE H 1 11 TYR H 0.000 . 2.700 2.531 2.399 2.605 . 0 0 "[ . 1 . 2]" 1
271 1 50 SER HA 1 51 ILE H 0.000 . 2.700 2.213 2.209 2.220 . 0 0 "[ . 1 . 2]" 1
272 1 49 LYS HG3 1 50 SER H 0.000 . 5.000 4.067 2.935 5.013 0.013 16 0 "[ . 1 . 2]" 1
273 1 54 LYS HA 1 55 ASP H 3.200 3.200 8.200 3.517 3.514 3.521 . 0 0 "[ . 1 . 2]" 1
274 1 15 VAL H 1 16 GLU H 3.200 3.200 8.200 4.503 4.493 4.518 . 0 0 "[ . 1 . 2]" 1
275 1 25 ALA HA 1 26 ARG H 0.000 . 2.700 2.311 2.280 2.349 . 0 0 "[ . 1 . 2]" 1
276 1 61 ILE H 1 62 LEU H 3.200 3.200 8.200 4.463 4.442 4.485 . 0 0 "[ . 1 . 2]" 1
277 1 58 ASP HA 1 59 LEU H 0.000 . 2.700 2.300 2.265 2.367 . 0 0 "[ . 1 . 2]" 1
278 1 61 ILE MD 1 62 LEU H 5.000 5.000 10.500 5.221 5.204 5.247 . 0 0 "[ . 1 . 2]" 1
279 1 49 LYS H 1 50 SER H 3.200 3.200 8.200 4.349 4.276 4.379 . 0 0 "[ . 1 . 2]" 1
280 1 49 LYS HA 1 50 SER H 0.000 . 2.700 2.239 2.216 2.258 . 0 0 "[ . 1 . 2]" 1
281 1 53 THR H 1 54 LYS H 0.000 . 2.700 2.706 2.580 2.731 0.031 20 0 "[ . 1 . 2]" 1
282 1 59 LEU H 1 60 ARG H 3.200 3.200 8.200 4.454 4.413 4.483 . 0 0 "[ . 1 . 2]" 1
283 1 32 PHE H 1 33 ASP H 3.200 3.200 8.200 4.246 4.206 4.318 . 0 0 "[ . 1 . 2]" 1
284 1 20 ASN H 1 21 ASN H 0.000 . 2.700 2.788 2.778 2.809 0.109 10 0 "[ . 1 . 2]" 1
285 1 17 VAL H 1 18 LEU H 3.200 3.200 8.200 4.402 4.371 4.424 . 0 0 "[ . 1 . 2]" 1
286 1 23 SER H 1 24 LYS H 3.200 3.200 8.200 4.562 4.534 4.586 . 0 0 "[ . 1 . 2]" 1
287 1 19 LEU H 1 20 ASN H 3.200 3.200 8.200 4.578 4.567 4.590 . 0 0 "[ . 1 . 2]" 1
288 1 52 VAL HA 1 53 THR H 0.000 . 2.700 2.250 2.245 2.257 . 0 0 "[ . 1 . 2]" 1
289 1 40 GLN HA 1 41 LEU H 0.000 . 2.700 2.209 2.202 2.216 . 0 0 "[ . 1 . 2]" 1
290 1 28 VAL HA 1 29 ILE H 0.000 . 2.700 2.232 2.205 2.261 . 0 0 "[ . 1 . 2]" 1
291 1 40 GLN H 1 41 LEU H 3.200 3.200 8.200 4.489 4.474 4.506 . 0 0 "[ . 1 . 2]" 1
292 1 7 VAL HA 1 8 ALA H 3.200 3.200 8.200 3.532 3.521 3.540 . 0 0 "[ . 1 . 2]" 1
293 1 46 ASP HA 1 47 SER H 3.200 3.200 8.200 3.059 3.045 3.074 0.155 16 0 "[ . 1 . 2]" 1
294 1 20 ASN HA 1 21 ASN H 3.200 3.200 8.200 3.480 3.445 3.486 . 0 0 "[ . 1 . 2]" 1
295 1 8 ALA H 1 9 ASP H 0.000 . 2.700 2.707 2.695 2.718 0.018 19 0 "[ . 1 . 2]" 1
296 1 60 ARG H 1 61 ILE H 3.200 3.200 8.200 4.427 4.421 4.432 . 0 0 "[ . 1 . 2]" 1
297 1 8 ALA HA 1 9 ASP H 3.200 3.200 8.200 3.533 3.521 3.540 . 0 0 "[ . 1 . 2]" 1
298 1 11 TYR HA 1 12 GLY H 0.000 . 2.700 2.220 2.203 2.292 . 0 0 "[ . 1 . 2]" 1
299 1 43 LEU H 1 44 ALA H 3.200 3.200 8.200 4.591 4.583 4.597 . 0 0 "[ . 1 . 2]" 1
300 1 45 ASN HA 1 46 ASP H 3.200 3.200 8.200 3.084 3.073 3.107 0.127 13 0 "[ . 1 . 2]" 1
301 1 53 THR HA 1 54 LYS H 3.200 3.200 8.200 3.493 3.490 3.504 . 0 0 "[ . 1 . 2]" 1
302 1 29 ILE HA 1 30 THR H 0.000 . 2.700 2.243 2.215 2.256 . 0 0 "[ . 1 . 2]" 1
303 1 31 ASN HA 1 32 PHE H 0.000 . 2.700 2.266 2.242 2.308 . 0 0 "[ . 1 . 2]" 1
304 1 38 ILE HA 1 39 LEU H 0.000 . 2.700 2.233 2.223 2.246 . 0 0 "[ . 1 . 2]" 1
305 1 11 TYR H 1 12 GLY H 3.200 3.200 8.200 4.614 4.569 4.681 . 0 0 "[ . 1 . 2]" 1
306 1 6 SER HA 1 7 VAL H 0.000 . 2.700 2.319 2.269 2.397 . 0 0 "[ . 1 . 2]" 1
307 1 11 TYR QB 1 12 GLY H 3.200 3.200 8.200 3.423 3.175 3.791 0.025 13 0 "[ . 1 . 2]" 1
308 1 60 ARG HA 1 61 ILE H 0.000 . 2.700 2.377 2.338 2.388 . 0 0 "[ . 1 . 2]" 1
309 1 48 THR HA 1 49 LYS H 0.000 . 2.700 2.277 2.250 2.305 . 0 0 "[ . 1 . 2]" 1
310 1 32 PHE HA 1 33 ASP H 0.000 . 2.700 2.220 2.211 2.248 . 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 28
_Distance_constraint_stats_list.Viol_count 218
_Distance_constraint_stats_list.Viol_total 122.652
_Distance_constraint_stats_list.Viol_max 0.094
_Distance_constraint_stats_list.Viol_rms 0.0205
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0110
_Distance_constraint_stats_list.Viol_average_violations_only 0.0281
_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 10 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 SER 0.204 0.023 9 0 "[ . 1 . 2]"
1 14 ASN 0.399 0.035 11 0 "[ . 1 . 2]"
1 15 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLU 0.703 0.048 1 0 "[ . 1 . 2]"
1 17 VAL 0.045 0.012 16 0 "[ . 1 . 2]"
1 18 LEU 0.168 0.031 9 0 "[ . 1 . 2]"
1 19 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ASN 0.132 0.014 7 0 "[ . 1 . 2]"
1 22 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.045 0.012 16 0 "[ . 1 . 2]"
1 27 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ILE 0.204 0.023 9 0 "[ . 1 . 2]"
1 30 THR 0.376 0.094 16 0 "[ . 1 . 2]"
1 31 ASN 1.087 0.086 1 0 "[ . 1 . 2]"
1 33 ASP 0.973 0.077 9 0 "[ . 1 . 2]"
1 37 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 ILE 0.973 0.077 9 0 "[ . 1 . 2]"
1 39 LEU 0.187 0.021 7 0 "[ . 1 . 2]"
1 40 GLN 1.463 0.094 16 0 "[ . 1 . 2]"
1 41 LEU 0.003 0.003 16 0 "[ . 1 . 2]"
1 43 LEU 1.855 0.089 2 0 "[ . 1 . 2]"
1 46 ASP 0.188 0.022 8 0 "[ . 1 . 2]"
1 47 SER 1.666 0.089 2 0 "[ . 1 . 2]"
1 49 LYS 0.003 0.003 16 0 "[ . 1 . 2]"
1 51 ILE 0.187 0.021 7 0 "[ . 1 . 2]"
1 55 ASP 0.132 0.014 7 0 "[ . 1 . 2]"
1 57 LYS 0.014 0.010 10 0 "[ . 1 . 2]"
1 58 ASP 0.154 0.031 9 0 "[ . 1 . 2]"
1 60 ARG 0.703 0.048 1 0 "[ . 1 . 2]"
1 62 LEU 0.399 0.035 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 13 SER O 1 29 ILE H 2.200 . 2.600 1.903 1.877 2.041 0.023 9 0 "[ . 1 . 2]" 2
2 1 14 ASN O 1 62 LEU H 2.200 . 2.600 2.619 2.583 2.635 0.035 11 0 "[ . 1 . 2]" 2
3 1 15 VAL H 1 27 GLY O 2.200 . 2.600 2.206 2.104 2.267 . 0 0 "[ . 1 . 2]" 2
4 1 15 VAL O 1 27 GLY H 2.200 . 2.600 2.187 2.100 2.250 . 0 0 "[ . 1 . 2]" 2
5 1 16 GLU H 1 60 ARG O 2.200 . 2.600 1.959 1.878 2.059 0.022 16 0 "[ . 1 . 2]" 2
6 1 16 GLU O 1 60 ARG H 2.200 . 2.600 1.867 1.852 1.882 0.048 1 0 "[ . 1 . 2]" 2
7 1 17 VAL H 1 25 ALA O 2.200 . 2.600 1.998 1.888 2.214 0.012 16 0 "[ . 1 . 2]" 2
8 1 17 VAL O 1 25 ALA H 2.200 . 2.600 2.208 2.014 2.585 . 0 0 "[ . 1 . 2]" 2
9 1 18 LEU H 1 58 ASP O 2.200 . 2.600 1.921 1.869 2.065 0.031 9 0 "[ . 1 . 2]" 2
10 1 18 LEU O 1 58 ASP H 2.200 . 2.600 2.050 2.035 2.070 . 0 0 "[ . 1 . 2]" 2
11 1 18 LEU O 1 57 LYS H 2.200 . 2.600 1.944 1.890 2.016 0.010 10 0 "[ . 1 . 2]" 2
12 1 19 LEU H 1 23 SER O 2.200 . 2.600 2.094 1.989 2.345 . 0 0 "[ . 1 . 2]" 2
13 1 19 LEU O 1 22 ASP H 2.200 . 2.600 2.150 2.064 2.217 . 0 0 "[ . 1 . 2]" 2
14 1 43 LEU O 1 47 SER H 2.200 . 2.600 2.673 2.661 2.689 0.089 2 0 "[ . 1 . 2]" 2
15 1 43 LEU H 1 47 SER O 2.200 . 2.600 1.895 1.877 1.941 0.023 20 0 "[ . 1 . 2]" 2
16 1 41 LEU O 1 49 LYS H 2.200 . 2.600 2.259 2.020 2.401 . 0 0 "[ . 1 . 2]" 2
17 1 41 LEU H 1 49 LYS O 2.200 . 2.600 2.029 1.897 2.182 0.003 16 0 "[ . 1 . 2]" 2
18 1 30 THR H 1 40 GLN O 2.200 . 2.600 1.911 1.806 1.982 0.094 16 0 "[ . 1 . 2]" 2
19 1 31 ASN O 1 40 GLN H 2.200 . 2.600 2.389 2.332 2.433 . 0 0 "[ . 1 . 2]" 2
20 1 39 LEU O 1 51 ILE H 2.200 . 2.600 1.891 1.879 1.900 0.021 7 0 "[ . 1 . 2]" 2
21 1 39 LEU H 1 51 ILE O 2.200 . 2.600 2.006 1.897 2.066 0.003 15 0 "[ . 1 . 2]" 2
22 1 33 ASP H 1 38 ILE O 2.200 . 2.600 2.447 2.386 2.484 . 0 0 "[ . 1 . 2]" 2
23 1 31 ASN H 1 40 GLN O 2.200 . 2.600 2.654 2.638 2.686 0.086 1 0 "[ . 1 . 2]" 2
24 1 33 ASP O 1 38 ILE H 2.200 . 2.600 2.649 2.635 2.677 0.077 9 0 "[ . 1 . 2]" 2
25 1 33 ASP O 1 37 SER H 2.200 . 2.600 2.049 2.020 2.096 . 0 0 "[ . 1 . 2]" 2
26 1 43 LEU O 1 46 ASP H 2.200 . 2.600 2.609 2.597 2.622 0.022 8 0 "[ . 1 . 2]" 2
27 1 20 ASN H 1 55 ASP O 2.200 . 2.600 2.604 2.561 2.614 0.014 7 0 "[ . 1 . 2]" 2
28 1 10 PHE O 1 13 SER H 2.200 . 2.600 2.201 2.012 2.506 . 0 0 "[ . 1 . 2]" 2
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