NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
563683 |
2m7m   |
19196 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7m
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 473
_Distance_constraint_stats_list.Viol_count 1514
_Distance_constraint_stats_list.Viol_total 823.943
_Distance_constraint_stats_list.Viol_max 0.465
_Distance_constraint_stats_list.Viol_rms 0.0469
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0174
_Distance_constraint_stats_list.Viol_average_violations_only 0.0544
_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 3 GLU 2.204 0.264 2 0 "[ . 1]"
1 4 ALA 7.938 0.465 2 0 "[ . 1]"
1 5 LEU 4.992 0.376 2 0 "[ . 1]"
1 6 PHE 6.109 0.264 2 0 "[ . 1]"
1 7 LYS 5.990 0.465 2 0 "[ . 1]"
1 8 GLU 0.767 0.048 9 0 "[ . 1]"
1 9 ILE 2.266 0.084 2 0 "[ . 1]"
1 10 ASP 0.600 0.079 9 0 "[ . 1]"
1 11 VAL 0.897 0.062 3 0 "[ . 1]"
1 12 ASN 2.276 0.106 10 0 "[ . 1]"
1 13 GLY 0.666 0.064 6 0 "[ . 1]"
1 14 ASP 1.307 0.138 10 0 "[ . 1]"
1 15 GLY 2.913 0.138 10 0 "[ . 1]"
1 16 ALA 4.283 0.135 4 0 "[ . 1]"
1 17 VAL 0.661 0.064 9 0 "[ . 1]"
1 18 SER 11.162 0.457 10 0 "[ . 1]"
1 19 TYR 2.272 0.096 7 0 "[ . 1]"
1 20 GLU 3.678 0.129 7 0 "[ . 1]"
1 21 GLU 2.054 0.120 10 0 "[ . 1]"
1 22 VAL 3.195 0.139 10 0 "[ . 1]"
1 23 LYS 4.424 0.146 6 0 "[ . 1]"
1 24 ALA 3.498 0.129 7 0 "[ . 1]"
1 25 PHE 2.050 0.108 9 0 "[ . 1]"
1 26 VAL 2.795 0.086 3 0 "[ . 1]"
1 27 SER 1.500 0.086 3 0 "[ . 1]"
1 28 LYS 2.568 0.108 9 0 "[ . 1]"
1 29 LYS 1.141 0.064 2 0 "[ . 1]"
1 30 ARG 3.111 0.085 3 0 "[ . 1]"
1 31 ALA 3.968 0.195 2 0 "[ . 1]"
1 32 ILE 2.151 0.085 3 0 "[ . 1]"
1 33 LYS 2.986 0.195 2 0 "[ . 1]"
1 34 ASN 3.110 0.146 6 0 "[ . 1]"
1 35 GLU 0.386 0.042 7 0 "[ . 1]"
1 36 GLN 1.305 0.094 4 0 "[ . 1]"
1 37 LEU 0.695 0.092 6 0 "[ . 1]"
1 38 LEU 1.181 0.092 6 0 "[ . 1]"
1 39 GLN 1.319 0.063 7 0 "[ . 1]"
1 40 LEU 0.861 0.063 7 0 "[ . 1]"
1 41 ILE 0.324 0.036 5 0 "[ . 1]"
1 42 PHE 0.361 0.041 7 0 "[ . 1]"
1 43 LYS 0.744 0.057 7 0 "[ . 1]"
1 44 SER 1.101 0.062 2 0 "[ . 1]"
1 45 ILE 0.800 0.096 7 0 "[ . 1]"
1 46 ASP 0.809 0.096 7 0 "[ . 1]"
1 47 ALA 1.175 0.085 4 0 "[ . 1]"
1 48 ASP 0.860 0.046 7 0 "[ . 1]"
1 49 GLY 0.677 0.064 3 0 "[ . 1]"
1 50 ASN 0.505 0.032 3 0 "[ . 1]"
1 51 GLY 1.988 0.064 3 0 "[ . 1]"
1 52 GLU 11.582 0.457 10 0 "[ . 1]"
1 53 ILE 0.000 0.000 . 0 "[ . 1]"
1 54 ASP 2.893 0.122 6 0 "[ . 1]"
1 55 GLN 3.039 0.187 10 0 "[ . 1]"
1 56 ASN 0.905 0.061 8 0 "[ . 1]"
1 57 GLU 1.037 0.061 8 0 "[ . 1]"
1 58 PHE 1.291 0.047 2 0 "[ . 1]"
1 59 ALA 1.182 0.062 8 0 "[ . 1]"
1 60 LYS 0.852 0.073 7 0 "[ . 1]"
1 61 PHE 1.846 0.139 10 0 "[ . 1]"
1 62 TYR 0.804 0.062 8 0 "[ . 1]"
1 63 GLY 1.051 0.102 8 0 "[ . 1]"
1 64 SER 0.691 0.061 9 0 "[ . 1]"
1 65 ILE 1.664 0.102 8 0 "[ . 1]"
1 66 GLN 1.048 0.089 6 0 "[ . 1]"
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 3 GLU H 1 3 GLU HA . . 3.000 2.863 2.275 2.948 . 0 0 "[ . 1]" 1
2 1 3 GLU H 1 4 ALA H . . 3.000 2.159 1.912 2.613 . 0 0 "[ . 1]" 1
3 1 3 GLU HA 1 6 PHE H . . 3.200 3.420 3.412 3.464 0.264 2 0 "[ . 1]" 1
4 1 4 ALA H 1 4 ALA HA . . 2.900 2.769 2.760 2.818 . 0 0 "[ . 1]" 1
5 1 4 ALA H 1 4 ALA MB . . 3.000 2.115 2.039 2.233 . 0 0 "[ . 1]" 1
6 1 4 ALA HA 1 5 LEU H . . 3.100 3.468 3.461 3.476 0.376 2 0 "[ . 1]" 1
7 1 4 ALA MB 1 5 LEU H . . 3.600 2.903 2.836 2.967 . 0 0 "[ . 1]" 1
8 1 4 ALA HA 1 7 LYS H . . 3.000 3.426 3.396 3.465 0.465 2 0 "[ . 1]" 1
9 1 5 LEU H 1 5 LEU HA . . 2.800 2.809 2.802 2.813 0.013 2 0 "[ . 1]" 1
10 1 5 LEU H 1 5 LEU HB2 . . 3.000 2.812 2.807 2.817 . 0 0 "[ . 1]" 1
11 1 5 LEU H 1 5 LEU HG . . 3.500 1.933 1.931 1.935 . 0 0 "[ . 1]" 1
12 1 5 LEU H 1 5 LEU MD1 . . 4.000 3.608 3.606 3.611 . 0 0 "[ . 1]" 1
13 1 5 LEU HA 1 6 PHE H . . 3.500 3.524 3.514 3.530 0.030 4 0 "[ . 1]" 1
14 1 5 LEU HG 1 6 PHE H . . 3.700 3.798 3.791 3.808 0.108 2 0 "[ . 1]" 1
15 1 5 LEU H 1 6 PHE H . . 2.800 2.664 2.636 2.693 . 0 0 "[ . 1]" 1
16 1 5 LEU HA 1 8 GLU H . . 3.600 3.347 3.316 3.377 . 0 0 "[ . 1]" 1
17 1 5 LEU HA 1 8 GLU HB2 . . 3.600 2.920 2.825 3.026 . 0 0 "[ . 1]" 1
18 1 6 PHE H 1 6 PHE HA . . 2.800 2.808 2.802 2.814 0.014 10 0 "[ . 1]" 1
19 1 6 PHE H 1 6 PHE HB2 . . 3.000 2.801 2.765 2.830 . 0 0 "[ . 1]" 1
20 1 6 PHE HA 1 7 LYS H . . 3.500 3.554 3.551 3.556 0.056 2 0 "[ . 1]" 1
21 1 6 PHE H 1 7 LYS H . . 2.900 2.742 2.711 2.769 . 0 0 "[ . 1]" 1
22 1 6 PHE HA 1 9 ILE H . . 3.800 3.829 3.744 3.884 0.084 2 0 "[ . 1]" 1
23 1 6 PHE HA 1 9 ILE HB . . 3.600 3.531 3.417 3.607 0.007 6 0 "[ . 1]" 1
24 1 6 PHE HB3 1 55 GLN HA . . 4.300 4.466 4.441 4.487 0.187 10 0 "[ . 1]" 1
25 1 7 LYS H 1 7 LYS HA . . 2.800 2.861 2.852 2.865 0.065 7 0 "[ . 1]" 1
26 1 7 LYS H 1 7 LYS HB2 . . 3.200 2.528 2.155 3.259 0.059 3 0 "[ . 1]" 1
27 1 7 LYS H 1 7 LYS HG2 . . 3.600 3.359 2.992 3.627 0.027 6 0 "[ . 1]" 1
28 1 7 LYS H 1 7 LYS HD2 . . 4.300 4.335 4.280 4.384 0.084 9 0 "[ . 1]" 1
29 1 7 LYS HA 1 8 GLU H . . 3.500 3.470 3.468 3.471 . 0 0 "[ . 1]" 1
30 1 7 LYS H 1 8 GLU H . . 2.800 2.463 2.446 2.493 . 0 0 "[ . 1]" 1
31 1 7 LYS HA 1 15 GLY H . . 4.600 4.566 4.418 4.621 0.021 1 0 "[ . 1]" 1
32 1 8 GLU H 1 8 GLU HA . . 2.800 2.828 2.823 2.838 0.038 10 0 "[ . 1]" 1
33 1 8 GLU H 1 8 GLU HB2 . . 3.000 2.474 2.445 2.502 . 0 0 "[ . 1]" 1
34 1 8 GLU H 1 8 GLU HB3 . . 3.600 2.586 2.554 2.613 . 0 0 "[ . 1]" 1
35 1 8 GLU HA 1 9 ILE H . . 3.500 3.539 3.533 3.548 0.048 9 0 "[ . 1]" 1
36 1 8 GLU HB2 1 9 ILE H . . 3.800 3.809 3.798 3.827 0.027 2 0 "[ . 1]" 1
37 1 8 GLU H 1 9 ILE H . . 2.900 2.635 2.603 2.657 . 0 0 "[ . 1]" 1
38 1 9 ILE H 1 9 ILE HA . . 2.800 2.837 2.835 2.838 0.038 1 0 "[ . 1]" 1
39 1 9 ILE H 1 9 ILE HB . . 3.000 2.434 2.214 2.473 . 0 0 "[ . 1]" 1
40 1 9 ILE H 1 9 ILE MG . . 3.700 3.739 3.605 3.757 0.057 1 0 "[ . 1]" 1
41 1 9 ILE HA 1 10 ASP H . . 3.400 3.452 3.444 3.479 0.079 9 0 "[ . 1]" 1
42 1 9 ILE HB 1 10 ASP H . . 3.200 3.051 3.035 3.078 . 0 0 "[ . 1]" 1
43 1 9 ILE MG 1 10 ASP H . . 3.700 3.607 3.136 3.691 . 0 0 "[ . 1]" 1
44 1 9 ILE H 1 10 ASP H . . 2.800 2.549 2.546 2.554 . 0 0 "[ . 1]" 1
45 1 10 ASP H 1 10 ASP HA . . 2.900 2.873 2.857 2.889 . 0 0 "[ . 1]" 1
46 1 10 ASP H 1 10 ASP HB2 . . 3.200 2.204 2.135 2.336 . 0 0 "[ . 1]" 1
47 1 10 ASP H 1 10 ASP HB3 . . 3.600 3.483 3.361 3.580 . 0 0 "[ . 1]" 1
48 1 10 ASP HA 1 11 VAL H . . 2.800 2.377 2.354 2.387 . 0 0 "[ . 1]" 1
49 1 10 ASP HB2 1 11 VAL H . . 4.600 4.586 4.528 4.638 0.038 1 0 "[ . 1]" 1
50 1 10 ASP H 1 11 VAL H . . 3.900 3.888 3.866 3.906 0.006 4 0 "[ . 1]" 1
51 1 10 ASP HA 1 12 ASN H . . 4.000 3.130 3.102 3.166 . 0 0 "[ . 1]" 1
52 1 11 VAL H 1 11 VAL HA . . 2.800 2.805 2.795 2.817 0.017 3 0 "[ . 1]" 1
53 1 11 VAL H 1 11 VAL HB . . 3.000 2.673 2.653 2.681 . 0 0 "[ . 1]" 1
54 1 11 VAL H 1 11 VAL MG1 . . 3.700 3.757 3.755 3.762 0.062 3 0 "[ . 1]" 1
55 1 11 VAL HA 1 12 ASN H . . 3.400 3.418 3.394 3.441 0.041 5 0 "[ . 1]" 1
56 1 11 VAL HB 1 12 ASN H . . 3.400 3.147 3.069 3.224 . 0 0 "[ . 1]" 1
57 1 11 VAL MG1 1 12 ASN H . . 4.000 3.981 3.943 4.004 0.004 3 0 "[ . 1]" 1
58 1 11 VAL H 1 12 ASN H . . 2.800 2.649 2.624 2.670 . 0 0 "[ . 1]" 1
59 1 12 ASN H 1 12 ASN HA . . 2.800 2.891 2.889 2.906 0.106 10 0 "[ . 1]" 1
60 1 12 ASN H 1 12 ASN HB2 . . 3.500 3.563 3.509 3.571 0.071 5 0 "[ . 1]" 1
61 1 12 ASN H 1 12 ASN HB3 . . 3.500 2.956 2.931 3.128 . 0 0 "[ . 1]" 1
62 1 12 ASN HA 1 13 GLY H . . 3.300 3.271 3.267 3.276 . 0 0 "[ . 1]" 1
63 1 12 ASN HB2 1 13 GLY H . . 4.100 4.148 4.053 4.164 0.064 6 0 "[ . 1]" 1
64 1 12 ASN HB3 1 13 GLY H . . 4.500 4.479 4.469 4.522 0.022 10 0 "[ . 1]" 1
65 1 12 ASN H 1 13 GLY H . . 2.800 2.488 2.422 2.502 . 0 0 "[ . 1]" 1
66 1 13 GLY H 1 13 GLY HA2 . . 2.800 2.300 2.298 2.302 . 0 0 "[ . 1]" 1
67 1 13 GLY HA2 1 14 ASP H . . 2.800 2.760 2.738 2.801 0.001 9 0 "[ . 1]" 1
68 1 13 GLY HA2 1 15 GLY H . . 3.800 3.395 3.360 3.434 . 0 0 "[ . 1]" 1
69 1 13 GLY H 1 14 ASP H . . 2.900 2.906 2.896 2.918 0.018 10 0 "[ . 1]" 1
70 1 13 GLY H 1 15 GLY H . . 4.400 4.401 4.387 4.413 0.013 10 0 "[ . 1]" 1
71 1 14 ASP H 1 14 ASP HA . . 3.000 2.937 2.929 2.941 . 0 0 "[ . 1]" 1
72 1 14 ASP H 1 14 ASP HB2 . . 3.700 3.672 3.651 3.705 0.005 10 0 "[ . 1]" 1
73 1 14 ASP H 1 14 ASP HB3 . . 3.100 2.993 2.918 3.039 . 0 0 "[ . 1]" 1
74 1 14 ASP HA 1 15 GLY H . . 3.400 3.400 3.395 3.405 0.005 9 0 "[ . 1]" 1
75 1 14 ASP HB2 1 15 GLY H . . 4.000 4.060 4.038 4.138 0.138 10 0 "[ . 1]" 1
76 1 14 ASP HB3 1 15 GLY H . . 4.200 4.261 4.210 4.277 0.077 6 0 "[ . 1]" 1
77 1 14 ASP H 1 15 GLY H . . 2.800 2.080 2.020 2.140 . 0 0 "[ . 1]" 1
78 1 15 GLY H 1 15 GLY HA2 . . 2.800 2.301 2.298 2.305 . 0 0 "[ . 1]" 1
79 1 15 GLY H 1 15 GLY HA3 . . 2.800 2.844 2.833 2.859 0.059 1 0 "[ . 1]" 1
80 1 15 GLY HA2 1 16 ALA H . . 3.200 3.127 3.072 3.190 . 0 0 "[ . 1]" 1
81 1 15 GLY HA3 1 16 ALA H . . 3.300 3.399 3.356 3.435 0.135 4 0 "[ . 1]" 1
82 1 15 GLY H 1 16 ALA H . . 4.000 2.601 2.579 2.618 . 0 0 "[ . 1]" 1
83 1 15 GLY H 1 16 ALA HA . . 5.200 5.207 5.165 5.237 0.037 9 0 "[ . 1]" 1
84 1 15 GLY H 1 16 ALA MB . . 5.000 4.528 4.467 4.578 . 0 0 "[ . 1]" 1
85 1 16 ALA H 1 16 ALA HA . . 2.900 2.939 2.937 2.940 0.040 8 0 "[ . 1]" 1
86 1 16 ALA H 1 16 ALA MB . . 3.000 2.494 2.483 2.506 . 0 0 "[ . 1]" 1
87 1 16 ALA HA 1 17 VAL H . . 2.800 2.195 2.180 2.208 . 0 0 "[ . 1]" 1
88 1 16 ALA MB 1 17 VAL H . . 3.500 2.946 2.899 3.014 . 0 0 "[ . 1]" 1
89 1 16 ALA HA 1 54 ASP HA . . 2.300 2.387 2.328 2.414 0.114 4 0 "[ . 1]" 1
90 1 16 ALA MB 1 53 ILE H . . 4.900 4.220 4.092 4.361 . 0 0 "[ . 1]" 1
91 1 16 ALA MB 1 54 ASP HA . . 4.000 2.711 2.556 2.843 . 0 0 "[ . 1]" 1
92 1 16 ALA HA 1 54 ASP HB3 . . 4.500 4.594 4.571 4.622 0.122 6 0 "[ . 1]" 1
93 1 16 ALA HA 1 55 GLN H . . 3.600 3.694 3.668 3.733 0.133 4 0 "[ . 1]" 1
94 1 17 VAL H 1 17 VAL HA . . 2.900 2.948 2.948 2.949 0.049 1 0 "[ . 1]" 1
95 1 17 VAL H 1 17 VAL HB . . 3.800 3.195 2.552 3.800 0.000 6 0 "[ . 1]" 1
96 1 17 VAL H 1 17 VAL MG1 . . 4.000 3.371 2.941 3.810 . 0 0 "[ . 1]" 1
97 1 17 VAL H 1 17 VAL MG2 . . 4.000 2.480 1.948 3.123 . 0 0 "[ . 1]" 1
98 1 17 VAL HA 1 18 SER H . . 2.700 2.143 2.139 2.148 . 0 0 "[ . 1]" 1
99 1 17 VAL HB 1 18 SER H . . 4.400 3.939 3.427 4.464 0.064 9 0 "[ . 1]" 1
100 1 17 VAL MG1 1 18 SER H . . 4.000 3.402 2.763 4.035 0.035 6 0 "[ . 1]" 1
101 1 17 VAL MG2 1 18 SER H . . 4.100 4.054 3.967 4.082 . 0 0 "[ . 1]" 1
102 1 17 VAL H 1 53 ILE H . . 3.900 2.855 2.675 2.983 . 0 0 "[ . 1]" 1
103 1 17 VAL H 1 54 ASP HA . . 4.000 3.820 3.746 3.861 . 0 0 "[ . 1]" 1
104 1 18 SER H 1 18 SER HA . . 2.900 2.894 2.888 2.901 0.001 9 0 "[ . 1]" 1
105 1 18 SER H 1 18 SER HB2 . . 3.500 3.355 3.340 3.373 . 0 0 "[ . 1]" 1
106 1 18 SER H 1 18 SER HG . . 4.100 2.875 2.436 3.067 . 0 0 "[ . 1]" 1
107 1 18 SER HA 1 19 TYR H . . 2.800 2.552 2.539 2.566 . 0 0 "[ . 1]" 1
108 1 18 SER HB2 1 19 TYR H . . 3.500 2.306 2.260 2.350 . 0 0 "[ . 1]" 1
109 1 18 SER HB3 1 19 TYR H . . 3.500 3.040 3.019 3.065 . 0 0 "[ . 1]" 1
110 1 18 SER HA 1 20 GLU H . . 4.600 4.596 4.579 4.607 0.007 10 0 "[ . 1]" 1
111 1 18 SER HB2 1 20 GLU H . . 4.500 2.632 2.617 2.654 . 0 0 "[ . 1]" 1
112 1 18 SER HB3 1 20 GLU H . . 4.500 4.368 4.342 4.399 . 0 0 "[ . 1]" 1
113 1 18 SER H 1 21 GLU H . . 4.500 3.401 3.349 3.456 . 0 0 "[ . 1]" 1
114 1 18 SER HA 1 21 GLU H . . 4.600 4.676 4.653 4.718 0.118 10 0 "[ . 1]" 1
115 1 18 SER HA 1 52 GLU HA . . 3.100 1.838 1.818 1.864 . 0 0 "[ . 1]" 1
116 1 18 SER HA 1 53 ILE H . . 3.500 3.154 3.066 3.269 . 0 0 "[ . 1]" 1
117 1 18 SER HA 1 52 GLU HB3 . . 3.500 2.070 2.058 2.079 . 0 0 "[ . 1]" 1
118 1 18 SER HA 1 52 GLU HG3 . . 4.100 4.280 4.260 4.294 0.194 5 0 "[ . 1]" 1
119 1 18 SER HB3 1 52 GLU HB3 . . 3.500 1.976 1.963 1.997 . 0 0 "[ . 1]" 1
120 1 18 SER HB3 1 52 GLU HG3 . . 3.600 3.581 3.522 3.613 0.013 6 0 "[ . 1]" 1
121 1 18 SER HA 1 52 GLU H . . 4.000 4.432 4.408 4.457 0.457 10 0 "[ . 1]" 1
122 1 18 SER HB3 1 52 GLU H . . 4.200 4.608 4.590 4.644 0.444 10 0 "[ . 1]" 1
123 1 19 TYR H 1 19 TYR HA . . 2.800 2.738 2.732 2.746 . 0 0 "[ . 1]" 1
124 1 19 TYR H 1 19 TYR HB2 . . 3.500 3.595 3.593 3.596 0.096 7 0 "[ . 1]" 1
125 1 19 TYR H 1 19 TYR HB3 . . 3.600 2.516 2.513 2.522 . 0 0 "[ . 1]" 1
126 1 19 TYR HA 1 20 GLU H . . 3.500 3.549 3.547 3.551 0.051 10 0 "[ . 1]" 1
127 1 19 TYR HB2 1 20 GLU H . . 4.100 3.580 3.566 3.598 . 0 0 "[ . 1]" 1
128 1 19 TYR HB3 1 20 GLU H . . 3.800 3.870 3.863 3.880 0.080 1 0 "[ . 1]" 1
129 1 19 TYR H 1 20 GLU H . . 2.900 2.898 2.885 2.912 0.012 2 0 "[ . 1]" 1
130 1 19 TYR HA 1 22 VAL H . . 3.800 3.566 3.526 3.620 . 0 0 "[ . 1]" 1
131 1 19 TYR H 1 52 GLU HA . . 3.700 3.683 3.633 3.768 0.068 9 0 "[ . 1]" 1
132 1 20 GLU H 1 20 GLU HA . . 2.800 2.796 2.787 2.806 0.006 9 0 "[ . 1]" 1
133 1 20 GLU H 1 20 GLU HB2 . . 3.500 2.275 2.063 3.587 0.087 1 0 "[ . 1]" 1
134 1 20 GLU H 1 20 GLU HG2 . . 4.000 3.506 1.934 3.997 . 0 0 "[ . 1]" 1
135 1 20 GLU HA 1 21 GLU H . . 3.500 3.555 3.551 3.560 0.060 10 0 "[ . 1]" 1
136 1 20 GLU HB2 1 21 GLU H . . 3.500 2.909 2.673 3.497 . 0 0 "[ . 1]" 1
137 1 20 GLU H 1 21 GLU H . . 2.800 2.773 2.750 2.788 . 0 0 "[ . 1]" 1
138 1 20 GLU H 1 22 VAL H . . 4.300 4.155 4.073 4.221 . 0 0 "[ . 1]" 1
139 1 20 GLU HA 1 23 LYS H . . 3.600 3.632 3.619 3.644 0.044 1 0 "[ . 1]" 1
140 1 20 GLU HA 1 23 LYS HB2 . . 2.900 2.941 2.920 2.973 0.073 4 0 "[ . 1]" 1
141 1 20 GLU HA 1 24 ALA H . . 4.100 4.207 4.184 4.229 0.129 7 0 "[ . 1]" 1
142 1 21 GLU H 1 21 GLU HA . . 2.800 2.782 2.777 2.788 . 0 0 "[ . 1]" 1
143 1 21 GLU H 1 21 GLU HB2 . . 3.500 2.329 2.203 2.466 . 0 0 "[ . 1]" 1
144 1 21 GLU H 1 21 GLU HG2 . . 4.000 3.073 2.636 3.389 . 0 0 "[ . 1]" 1
145 1 21 GLU HA 1 22 VAL H . . 3.500 3.530 3.515 3.540 0.040 1 0 "[ . 1]" 1
146 1 21 GLU HB2 1 22 VAL H . . 3.500 2.752 2.621 2.895 . 0 0 "[ . 1]" 1
147 1 21 GLU HG2 1 22 VAL H . . 4.800 4.804 4.623 4.920 0.120 10 0 "[ . 1]" 1
148 1 21 GLU H 1 22 VAL H . . 2.800 2.748 2.717 2.775 . 0 0 "[ . 1]" 1
149 1 21 GLU HA 1 24 ALA MB . . 3.000 2.639 2.532 2.752 . 0 0 "[ . 1]" 1
150 1 22 VAL H 1 22 VAL HA . . 2.800 2.812 2.805 2.825 0.025 5 0 "[ . 1]" 1
151 1 22 VAL H 1 22 VAL HB . . 3.000 2.443 2.401 2.468 . 0 0 "[ . 1]" 1
152 1 22 VAL H 1 22 VAL MG1 . . 4.000 3.748 3.737 3.754 . 0 0 "[ . 1]" 1
153 1 22 VAL H 1 22 VAL MG2 . . 4.000 2.314 2.241 2.424 . 0 0 "[ . 1]" 1
154 1 22 VAL HA 1 23 LYS H . . 3.600 3.567 3.566 3.568 . 0 0 "[ . 1]" 1
155 1 22 VAL HB 1 23 LYS H . . 3.900 2.348 2.335 2.372 . 0 0 "[ . 1]" 1
156 1 22 VAL MG1 1 23 LYS H . . 3.500 3.023 2.919 3.076 . 0 0 "[ . 1]" 1
157 1 22 VAL MG2 1 23 LYS H . . 3.800 3.818 3.804 3.849 0.049 9 0 "[ . 1]" 1
158 1 22 VAL H 1 23 LYS H . . 2.800 2.805 2.773 2.824 0.024 2 0 "[ . 1]" 1
159 1 22 VAL MG1 1 24 ALA H . . 4.700 4.706 4.647 4.737 0.037 5 0 "[ . 1]" 1
160 1 22 VAL MG2 1 24 ALA H . . 5.200 5.278 5.235 5.310 0.110 5 0 "[ . 1]" 1
161 1 22 VAL HA 1 25 PHE HB2 . . 3.200 3.079 2.993 3.166 . 0 0 "[ . 1]" 1
162 1 22 VAL HA 1 38 LEU MD2 . . 5.000 4.948 4.772 5.053 0.053 8 0 "[ . 1]" 1
163 1 22 VAL HA 1 53 ILE MD . . 5.500 4.774 4.718 4.863 . 0 0 "[ . 1]" 1
164 1 22 VAL HB 1 38 LEU MD1 . . 5.000 4.779 4.451 4.997 . 0 0 "[ . 1]" 1
165 1 22 VAL MG2 1 42 PHE HA . . 5.000 3.282 3.126 3.519 . 0 0 "[ . 1]" 1
166 1 22 VAL MG2 1 61 PHE HE2 . . 5.900 6.007 5.984 6.039 0.139 10 0 "[ . 1]" 1
167 1 23 LYS H 1 23 LYS HA . . 2.800 2.777 2.773 2.782 . 0 0 "[ . 1]" 1
168 1 23 LYS H 1 23 LYS HB2 . . 3.000 2.107 2.073 2.353 . 0 0 "[ . 1]" 1
169 1 23 LYS H 1 23 LYS HG2 . . 4.000 3.324 3.060 3.432 . 0 0 "[ . 1]" 1
170 1 23 LYS H 1 23 LYS HD2 . . 4.900 4.713 4.510 4.957 0.057 8 0 "[ . 1]" 1
171 1 23 LYS H 1 23 LYS HE2 . . 5.100 5.133 5.111 5.152 0.052 10 0 "[ . 1]" 1
172 1 23 LYS HA 1 24 ALA H . . 3.600 3.517 3.509 3.524 . 0 0 "[ . 1]" 1
173 1 23 LYS HB2 1 24 ALA H . . 3.500 3.110 2.810 3.174 . 0 0 "[ . 1]" 1
174 1 23 LYS HG2 1 24 ALA H . . 4.900 4.971 4.841 5.009 0.109 3 0 "[ . 1]" 1
175 1 23 LYS H 1 24 ALA H . . 2.800 2.744 2.725 2.760 . 0 0 "[ . 1]" 1
176 1 23 LYS HA 1 26 VAL HB . . 3.900 3.970 3.955 3.979 0.079 10 0 "[ . 1]" 1
177 1 23 LYS HA 1 27 SER H . . 4.900 4.380 4.344 4.422 . 0 0 "[ . 1]" 1
178 1 23 LYS HA 1 34 ASN HB2 . . 6.000 6.128 6.110 6.146 0.146 6 0 "[ . 1]" 1
179 1 23 LYS HA 1 38 LEU HB2 . . 4.700 4.726 4.701 4.750 0.050 8 0 "[ . 1]" 1
180 1 24 ALA H 1 24 ALA HA . . 2.800 2.836 2.831 2.840 0.040 4 0 "[ . 1]" 1
181 1 24 ALA H 1 24 ALA MB . . 3.500 2.133 2.036 2.239 . 0 0 "[ . 1]" 1
182 1 24 ALA HA 1 25 PHE H . . 3.500 3.541 3.536 3.544 0.044 8 0 "[ . 1]" 1
183 1 24 ALA MB 1 25 PHE H . . 3.500 2.595 2.502 2.679 . 0 0 "[ . 1]" 1
184 1 24 ALA H 1 25 PHE H . . 2.800 2.613 2.605 2.621 . 0 0 "[ . 1]" 1
185 1 25 PHE H 1 25 PHE HA . . 2.800 2.758 2.757 2.759 . 0 0 "[ . 1]" 1
186 1 25 PHE H 1 25 PHE HB2 . . 3.500 2.318 2.213 2.408 . 0 0 "[ . 1]" 1
187 1 25 PHE H 1 25 PHE HB3 . . 3.500 2.774 2.664 2.910 . 0 0 "[ . 1]" 1
188 1 25 PHE HA 1 26 VAL H . . 3.500 3.562 3.561 3.564 0.064 6 0 "[ . 1]" 1
189 1 25 PHE HB2 1 26 VAL H . . 3.700 3.610 3.488 3.702 0.002 5 0 "[ . 1]" 1
190 1 25 PHE HB3 1 26 VAL H . . 3.500 2.336 2.325 2.348 . 0 0 "[ . 1]" 1
191 1 25 PHE H 1 26 VAL H . . 2.900 2.912 2.905 2.921 0.021 6 0 "[ . 1]" 1
192 1 25 PHE HA 1 28 LYS H . . 3.800 3.851 3.810 3.908 0.108 9 0 "[ . 1]" 1
193 1 25 PHE HA 1 28 LYS HB2 . . 3.500 3.539 3.509 3.569 0.069 2 0 "[ . 1]" 1
194 1 26 VAL H 1 26 VAL HA . . 2.800 2.842 2.841 2.844 0.044 7 0 "[ . 1]" 1
195 1 26 VAL H 1 26 VAL HB . . 3.500 2.247 2.241 2.251 . 0 0 "[ . 1]" 1
196 1 26 VAL H 1 26 VAL MG1 . . 4.000 2.681 2.671 2.699 . 0 0 "[ . 1]" 1
197 1 26 VAL H 1 26 VAL MG2 . . 4.000 3.643 3.636 3.646 . 0 0 "[ . 1]" 1
198 1 26 VAL HA 1 27 SER H . . 3.400 3.485 3.484 3.486 0.086 3 0 "[ . 1]" 1
199 1 26 VAL HB 1 27 SER H . . 3.700 3.708 3.697 3.716 0.016 8 0 "[ . 1]" 1
200 1 26 VAL MG1 1 27 SER H . . 4.000 2.163 2.155 2.171 . 0 0 "[ . 1]" 1
201 1 26 VAL MG2 1 27 SER H . . 4.200 4.149 4.140 4.157 . 0 0 "[ . 1]" 1
202 1 26 VAL H 1 27 SER H . . 2.800 2.534 2.528 2.539 . 0 0 "[ . 1]" 1
203 1 26 VAL HA 1 29 LYS HB2 . . 4.200 3.841 3.779 4.019 . 0 0 "[ . 1]" 1
204 1 26 VAL MG2 1 30 ARG H . . 4.800 4.574 4.247 4.792 . 0 0 "[ . 1]" 1
205 1 27 SER H 1 27 SER HA . . 2.800 2.811 2.798 2.819 0.019 1 0 "[ . 1]" 1
206 1 27 SER H 1 27 SER HB2 . . 3.500 2.123 2.074 2.191 . 0 0 "[ . 1]" 1
207 1 27 SER H 1 27 SER HB3 . . 3.500 3.417 3.320 3.500 . 7 0 "[ . 1]" 1
208 1 27 SER HA 1 28 LYS H . . 3.400 3.446 3.441 3.448 0.048 9 0 "[ . 1]" 1
209 1 27 SER HB2 1 28 LYS H . . 3.500 3.303 3.196 3.423 . 0 0 "[ . 1]" 1
210 1 27 SER H 1 28 LYS H . . 2.800 2.617 2.593 2.650 . 0 0 "[ . 1]" 1
211 1 27 SER HA 1 29 LYS H . . 3.500 3.467 3.451 3.486 . 0 0 "[ . 1]" 1
212 1 27 SER HA 1 30 ARG H . . 3.200 3.045 3.022 3.100 . 0 0 "[ . 1]" 1
213 1 28 LYS H 1 28 LYS HA . . 2.800 2.856 2.854 2.858 0.058 3 0 "[ . 1]" 1
214 1 28 LYS H 1 28 LYS HB2 . . 3.500 2.254 2.135 2.326 . 0 0 "[ . 1]" 1
215 1 28 LYS H 1 28 LYS HG2 . . 4.000 3.182 2.585 4.062 0.062 4 0 "[ . 1]" 1
216 1 28 LYS H 1 28 LYS HD2 . . 4.000 3.701 2.300 4.028 0.028 2 0 "[ . 1]" 1
217 1 28 LYS HA 1 29 LYS H . . 3.300 3.326 3.319 3.334 0.034 5 0 "[ . 1]" 1
218 1 28 LYS HB2 1 29 LYS H . . 3.500 3.467 3.422 3.534 0.034 9 0 "[ . 1]" 1
219 1 28 LYS H 1 29 LYS H . . 2.800 2.553 2.548 2.558 . 0 0 "[ . 1]" 1
220 1 29 LYS H 1 29 LYS HA . . 2.900 2.942 2.940 2.944 0.044 7 0 "[ . 1]" 1
221 1 29 LYS H 1 29 LYS HB2 . . 3.100 2.756 2.737 2.867 . 0 0 "[ . 1]" 1
222 1 29 LYS H 1 29 LYS HG2 . . 4.000 2.473 2.362 3.235 . 0 0 "[ . 1]" 1
223 1 29 LYS HA 1 30 ARG H . . 3.500 3.459 3.439 3.525 0.025 2 0 "[ . 1]" 1
224 1 29 LYS HB2 1 30 ARG H . . 3.500 2.996 2.707 3.078 . 0 0 "[ . 1]" 1
225 1 29 LYS HG2 1 30 ARG H . . 4.600 4.086 3.988 4.664 0.064 2 0 "[ . 1]" 1
226 1 29 LYS HD2 1 30 ARG H . . 4.700 4.728 4.724 4.749 0.049 2 0 "[ . 1]" 1
227 1 29 LYS H 1 30 ARG H . . 2.800 2.010 1.978 2.078 . 0 0 "[ . 1]" 1
228 1 30 ARG H 1 30 ARG HA . . 2.800 2.816 2.807 2.872 0.072 2 0 "[ . 1]" 1
229 1 30 ARG H 1 30 ARG HB2 . . 4.000 4.020 3.955 4.030 0.030 8 0 "[ . 1]" 1
230 1 30 ARG H 1 30 ARG HB3 . . 3.600 3.611 3.519 3.630 0.030 6 0 "[ . 1]" 1
231 1 30 ARG H 1 30 ARG HG2 . . 4.000 2.531 2.356 2.555 . 0 0 "[ . 1]" 1
232 1 30 ARG H 1 30 ARG HG3 . . 4.000 4.031 3.895 4.051 0.051 9 0 "[ . 1]" 1
233 1 30 ARG H 1 30 ARG HD2 . . 4.000 3.994 3.811 4.018 0.018 8 0 "[ . 1]" 1
234 1 30 ARG HA 1 31 ALA H . . 3.000 2.669 2.665 2.675 . 0 0 "[ . 1]" 1
235 1 30 ARG HB2 1 31 ALA H . . 3.000 1.915 1.905 1.922 . 0 0 "[ . 1]" 1
236 1 30 ARG HB3 1 31 ALA H . . 3.400 3.435 3.430 3.441 0.041 2 0 "[ . 1]" 1
237 1 30 ARG HG2 1 31 ALA H . . 4.000 3.936 3.911 3.954 . 0 0 "[ . 1]" 1
238 1 30 ARG H 1 31 ALA H . . 4.300 4.350 4.346 4.352 0.052 10 0 "[ . 1]" 1
239 1 30 ARG H 1 32 ILE H . . 5.100 5.174 5.130 5.185 0.085 3 0 "[ . 1]" 1
240 1 31 ALA H 1 31 ALA HA . . 2.900 2.948 2.947 2.949 0.049 4 0 "[ . 1]" 1
241 1 31 ALA H 1 31 ALA MB . . 3.000 2.386 2.313 2.458 . 0 0 "[ . 1]" 1
242 1 31 ALA H 1 32 ILE H . . 3.900 3.974 3.968 3.976 0.076 6 0 "[ . 1]" 1
243 1 31 ALA HA 1 32 ILE H . . 2.400 2.221 2.219 2.223 . 0 0 "[ . 1]" 1
244 1 31 ALA H 1 33 LYS H . . 6.500 6.690 6.685 6.695 0.195 2 0 "[ . 1]" 1
245 1 32 ILE H 1 32 ILE HA . . 2.900 2.939 2.938 2.941 0.041 1 0 "[ . 1]" 1
246 1 32 ILE H 1 32 ILE MG . . 4.000 3.357 2.049 3.899 . 0 0 "[ . 1]" 1
247 1 32 ILE H 1 32 ILE MD . . 4.600 3.920 3.787 4.309 . 0 0 "[ . 1]" 1
248 1 32 ILE HA 1 33 LYS H . . 2.800 2.178 2.177 2.179 . 0 0 "[ . 1]" 1
249 1 32 ILE MG 1 33 LYS H . . 4.200 3.713 3.036 4.212 0.012 2 0 "[ . 1]" 1
250 1 32 ILE H 1 33 LYS H . . 4.000 3.936 3.930 3.943 . 0 0 "[ . 1]" 1
251 1 32 ILE H 1 34 ASN H . . 5.700 5.726 5.692 5.753 0.053 7 0 "[ . 1]" 1
252 1 33 LYS H 1 33 LYS HA . . 2.800 2.890 2.884 2.894 0.094 4 0 "[ . 1]" 1
253 1 33 LYS H 1 33 LYS HB2 . . 3.600 3.521 2.782 3.606 0.006 8 0 "[ . 1]" 1
254 1 33 LYS H 1 33 LYS HG2 . . 4.000 2.421 1.950 3.666 . 0 0 "[ . 1]" 1
255 1 33 LYS H 1 33 LYS HG3 . . 4.000 2.826 1.953 3.534 . 0 0 "[ . 1]" 1
256 1 33 LYS H 1 33 LYS HD2 . . 4.500 3.518 2.508 4.315 . 0 0 "[ . 1]" 1
257 1 33 LYS H 1 33 LYS HE2 . . 5.000 4.870 4.599 4.990 . 0 0 "[ . 1]" 1
258 1 33 LYS HA 1 34 ASN H . . 3.000 2.168 2.167 2.170 . 0 0 "[ . 1]" 1
259 1 33 LYS HB2 1 34 ASN H . . 4.100 3.813 3.759 4.242 0.142 7 0 "[ . 1]" 1
260 1 33 LYS H 1 34 ASN H . . 4.300 4.298 4.289 4.305 0.005 2 0 "[ . 1]" 1
261 1 34 ASN H 1 34 ASN HA . . 2.900 2.947 2.946 2.948 0.048 8 0 "[ . 1]" 1
262 1 34 ASN H 1 34 ASN HB2 . . 3.500 2.598 2.467 2.658 . 0 0 "[ . 1]" 1
263 1 34 ASN H 1 34 ASN HB3 . . 3.700 3.745 3.574 3.785 0.085 10 0 "[ . 1]" 1
264 1 34 ASN HA 1 35 GLU H . . 3.000 2.181 2.180 2.183 . 0 0 "[ . 1]" 1
265 1 34 ASN HB2 1 35 GLU H . . 4.600 4.475 4.431 4.595 . 0 0 "[ . 1]" 1
266 1 34 ASN HA 1 37 LEU H . . 4.000 4.037 4.026 4.073 0.073 6 0 "[ . 1]" 1
267 1 35 GLU H 1 35 GLU HA . . 2.900 2.861 2.860 2.863 . 0 0 "[ . 1]" 1
268 1 35 GLU H 1 35 GLU HB2 . . 3.600 2.144 2.096 2.232 . 0 0 "[ . 1]" 1
269 1 35 GLU H 1 35 GLU HB3 . . 3.600 3.172 3.045 3.522 . 0 0 "[ . 1]" 1
270 1 35 GLU H 1 35 GLU HG2 . . 4.000 3.788 2.857 3.997 . 0 0 "[ . 1]" 1
271 1 35 GLU HA 1 36 GLN H . . 3.500 3.539 3.536 3.542 0.042 7 0 "[ . 1]" 1
272 1 35 GLU HB2 1 36 GLN H . . 3.500 3.210 2.731 3.367 . 0 0 "[ . 1]" 1
273 1 35 GLU H 1 36 GLN H . . 3.500 2.526 2.519 2.530 . 0 0 "[ . 1]" 1
274 1 36 GLN H 1 36 GLN HA . . 2.800 2.850 2.848 2.853 0.053 4 0 "[ . 1]" 1
275 1 36 GLN H 1 36 GLN HB2 . . 3.000 2.386 2.194 2.798 . 0 0 "[ . 1]" 1
276 1 36 GLN H 1 36 GLN HB3 . . 3.000 2.748 2.310 2.959 . 0 0 "[ . 1]" 1
277 1 36 GLN H 1 36 GLN HG2 . . 4.300 4.312 4.297 4.345 0.045 8 0 "[ . 1]" 1
278 1 36 GLN H 1 36 GLN HG3 . . 4.300 4.278 4.185 4.394 0.094 4 0 "[ . 1]" 1
279 1 36 GLN HB2 1 37 LEU H . . 4.000 3.551 3.364 3.913 . 0 0 "[ . 1]" 1
280 1 36 GLN HB3 1 37 LEU H . . 4.000 2.482 2.432 2.531 . 0 0 "[ . 1]" 1
281 1 36 GLN H 1 37 LEU H . . 2.800 2.624 2.615 2.644 . 0 0 "[ . 1]" 1
282 1 36 GLN HB3 1 38 LEU H . . 5.000 4.895 4.854 4.951 . 0 0 "[ . 1]" 1
283 1 36 GLN HA 1 39 GLN HB2 . . 3.500 3.177 2.939 3.345 . 0 0 "[ . 1]" 1
284 1 37 LEU H 1 37 LEU HA . . 2.800 2.802 2.795 2.807 0.007 2 0 "[ . 1]" 1
285 1 37 LEU H 1 37 LEU HB2 . . 3.000 2.274 2.174 2.667 . 0 0 "[ . 1]" 1
286 1 37 LEU H 1 37 LEU HB3 . . 3.600 2.893 2.786 3.577 . 0 0 "[ . 1]" 1
287 1 37 LEU H 1 37 LEU HG . . 4.500 4.264 2.026 4.545 0.045 7 0 "[ . 1]" 1
288 1 37 LEU HA 1 38 LEU H . . 3.700 3.527 3.522 3.543 . 0 0 "[ . 1]" 1
289 1 37 LEU HB2 1 38 LEU H . . 4.000 3.557 2.665 3.695 . 0 0 "[ . 1]" 1
290 1 37 LEU HB3 1 38 LEU H . . 3.800 2.770 2.561 3.858 0.058 10 0 "[ . 1]" 1
291 1 37 LEU HG 1 38 LEU H . . 4.400 4.378 4.058 4.492 0.092 6 0 "[ . 1]" 1
292 1 37 LEU H 1 38 LEU H . . 2.800 2.688 2.667 2.741 . 0 0 "[ . 1]" 1
293 1 37 LEU HA 1 40 LEU HB2 . . 3.500 3.338 3.312 3.372 . 0 0 "[ . 1]" 1
294 1 38 LEU H 1 38 LEU HA . . 2.800 2.809 2.794 2.813 0.013 9 0 "[ . 1]" 1
295 1 38 LEU H 1 38 LEU HB2 . . 3.000 2.604 2.540 2.689 . 0 0 "[ . 1]" 1
296 1 38 LEU H 1 38 LEU HB3 . . 3.000 2.409 2.333 2.465 . 0 0 "[ . 1]" 1
297 1 38 LEU H 1 38 LEU MD1 . . 4.500 3.945 3.838 4.008 . 0 0 "[ . 1]" 1
298 1 38 LEU H 1 38 LEU MD2 . . 4.500 4.052 4.022 4.092 . 0 0 "[ . 1]" 1
299 1 38 LEU HA 1 39 GLN H . . 3.500 3.554 3.548 3.556 0.056 8 0 "[ . 1]" 1
300 1 38 LEU HB2 1 39 GLN H . . 3.900 3.860 3.851 3.891 . 0 0 "[ . 1]" 1
301 1 38 LEU HB3 1 39 GLN H . . 3.500 2.480 2.464 2.512 . 0 0 "[ . 1]" 1
302 1 38 LEU MD1 1 39 GLN H . . 4.500 2.628 2.428 2.764 . 0 0 "[ . 1]" 1
303 1 38 LEU MD2 1 39 GLN H . . 4.700 4.011 3.923 4.091 . 0 0 "[ . 1]" 1
304 1 38 LEU H 1 39 GLN H . . 2.800 2.734 2.719 2.752 . 0 0 "[ . 1]" 1
305 1 38 LEU HA 1 41 ILE H . . 3.900 3.893 3.834 3.907 0.007 3 0 "[ . 1]" 1
306 1 38 LEU HA 1 41 ILE HB . . 3.500 2.857 2.809 2.889 . 0 0 "[ . 1]" 1
307 1 39 GLN H 1 39 GLN HA . . 2.800 2.813 2.806 2.816 0.016 3 0 "[ . 1]" 1
308 1 39 GLN H 1 39 GLN HB2 . . 3.500 2.098 2.063 2.130 . 0 0 "[ . 1]" 1
309 1 39 GLN H 1 39 GLN HB3 . . 3.500 3.139 3.027 3.350 . 0 0 "[ . 1]" 1
310 1 39 GLN H 1 39 GLN HG2 . . 4.000 3.865 3.371 3.992 . 0 0 "[ . 1]" 1
311 1 39 GLN HA 1 40 LEU H . . 3.500 3.562 3.561 3.563 0.063 7 0 "[ . 1]" 1
312 1 39 GLN HB2 1 40 LEU H . . 3.500 3.167 2.879 3.308 . 0 0 "[ . 1]" 1
313 1 39 GLN HB3 1 40 LEU H . . 3.500 2.543 2.441 2.772 . 0 0 "[ . 1]" 1
314 1 39 GLN H 1 40 LEU H . . 2.800 2.763 2.751 2.788 . 0 0 "[ . 1]" 1
315 1 39 GLN HA 1 42 PHE H . . 3.700 3.618 3.599 3.638 . 0 0 "[ . 1]" 1
316 1 39 GLN HA 1 42 PHE HB2 . . 3.500 3.412 3.356 3.536 0.036 7 0 "[ . 1]" 1
317 1 40 LEU H 1 40 LEU HA . . 2.800 2.803 2.802 2.806 0.006 9 0 "[ . 1]" 1
318 1 40 LEU H 1 40 LEU HB2 . . 3.000 2.109 2.108 2.110 . 0 0 "[ . 1]" 1
319 1 40 LEU H 1 40 LEU HB3 . . 3.000 3.009 3.006 3.010 0.010 8 0 "[ . 1]" 1
320 1 40 LEU H 1 40 LEU HG . . 4.000 4.006 4.004 4.010 0.010 4 0 "[ . 1]" 1
321 1 40 LEU H 1 40 LEU MD1 . . 4.500 4.162 4.133 4.191 . 0 0 "[ . 1]" 1
322 1 40 LEU H 1 40 LEU MD2 . . 4.500 4.219 4.212 4.229 . 0 0 "[ . 1]" 1
323 1 40 LEU HA 1 41 ILE H . . 3.600 3.563 3.562 3.564 . 0 0 "[ . 1]" 1
324 1 40 LEU HB2 1 41 ILE H . . 3.500 3.302 3.291 3.308 . 0 0 "[ . 1]" 1
325 1 40 LEU HB3 1 41 ILE H . . 3.500 2.402 2.390 2.408 . 0 0 "[ . 1]" 1
326 1 40 LEU H 1 41 ILE H . . 2.800 2.793 2.786 2.802 0.002 8 0 "[ . 1]" 1
327 1 40 LEU HA 1 43 LYS HB2 . . 3.800 3.792 3.704 3.813 0.013 4 0 "[ . 1]" 1
328 1 41 ILE H 1 41 ILE HA . . 2.800 2.806 2.799 2.810 0.010 3 0 "[ . 1]" 1
329 1 41 ILE H 1 41 ILE HB . . 2.700 2.412 2.238 2.444 . 0 0 "[ . 1]" 1
330 1 41 ILE H 1 41 ILE MG . . 4.000 3.734 3.636 3.749 . 0 0 "[ . 1]" 1
331 1 41 ILE H 1 41 ILE MD . . 4.500 3.347 2.212 3.521 . 0 0 "[ . 1]" 1
332 1 41 ILE HB 1 42 PHE H . . 3.600 2.860 2.821 3.007 . 0 0 "[ . 1]" 1
333 1 41 ILE MG 1 42 PHE H . . 4.000 3.386 3.082 3.445 . 0 0 "[ . 1]" 1
334 1 41 ILE MD 1 42 PHE H . . 4.700 4.661 4.175 4.736 0.036 5 0 "[ . 1]" 1
335 1 41 ILE H 1 42 PHE H . . 2.800 2.652 2.641 2.666 . 0 0 "[ . 1]" 1
336 1 41 ILE HA 1 44 SER HB2 . . 3.500 2.217 2.055 2.740 . 0 0 "[ . 1]" 1
337 1 42 PHE H 1 42 PHE HA . . 2.800 2.801 2.795 2.828 0.028 7 0 "[ . 1]" 1
338 1 42 PHE H 1 42 PHE HB2 . . 3.000 2.693 2.667 2.722 . 0 0 "[ . 1]" 1
339 1 42 PHE H 1 42 PHE HB3 . . 3.100 2.379 2.351 2.401 . 0 0 "[ . 1]" 1
340 1 42 PHE HB2 1 43 LYS H . . 4.000 3.877 3.850 4.020 0.020 7 0 "[ . 1]" 1
341 1 42 PHE HB3 1 43 LYS H . . 3.000 2.483 2.440 2.734 . 0 0 "[ . 1]" 1
342 1 42 PHE H 1 43 LYS H . . 3.500 2.782 2.605 2.820 . 0 0 "[ . 1]" 1
343 1 42 PHE HA 1 45 ILE HB . . 3.700 3.425 3.299 3.741 0.041 7 0 "[ . 1]" 1
344 1 43 LYS H 1 43 LYS HA . . 2.800 2.852 2.851 2.857 0.057 7 0 "[ . 1]" 1
345 1 43 LYS H 1 43 LYS HB2 . . 3.000 2.172 2.120 2.455 . 0 0 "[ . 1]" 1
346 1 43 LYS H 1 43 LYS HB3 . . 3.100 3.012 2.632 3.098 . 0 0 "[ . 1]" 1
347 1 43 LYS HB3 1 44 SER H . . 3.000 2.967 2.585 3.026 0.026 3 0 "[ . 1]" 1
348 1 43 LYS H 1 44 SER H . . 2.800 2.504 2.496 2.534 . 0 0 "[ . 1]" 1
349 1 43 LYS HA 1 46 ASP H . . 3.700 3.534 3.451 3.655 . 0 0 "[ . 1]" 1
350 1 44 SER H 1 44 SER HA . . 2.800 2.838 2.830 2.854 0.054 7 0 "[ . 1]" 1
351 1 44 SER H 1 44 SER HB2 . . 3.500 2.227 2.100 2.397 . 0 0 "[ . 1]" 1
352 1 44 SER HA 1 45 ILE H . . 3.500 3.558 3.538 3.562 0.062 2 0 "[ . 1]" 1
353 1 44 SER HB2 1 45 ILE H . . 3.500 2.731 2.442 3.484 . 0 0 "[ . 1]" 1
354 1 44 SER H 1 45 ILE H . . 2.800 2.669 2.548 2.708 . 0 0 "[ . 1]" 1
355 1 45 ILE H 1 45 ILE HA . . 2.900 2.828 2.825 2.831 . 0 0 "[ . 1]" 1
356 1 45 ILE H 1 45 ILE HB . . 3.000 2.457 2.411 2.490 . 0 0 "[ . 1]" 1
357 1 45 ILE H 1 45 ILE MG . . 4.000 3.606 2.280 3.759 . 0 0 "[ . 1]" 1
358 1 45 ILE HA 1 46 ASP H . . 3.500 3.502 3.466 3.534 0.034 4 0 "[ . 1]" 1
359 1 45 ILE HB 1 46 ASP H . . 3.800 2.922 2.639 3.896 0.096 7 0 "[ . 1]" 1
360 1 45 ILE MG 1 46 ASP H . . 4.100 3.365 2.214 3.595 . 0 0 "[ . 1]" 1
361 1 45 ILE H 1 46 ASP H . . 2.800 2.593 2.567 2.620 . 0 0 "[ . 1]" 1
362 1 46 ASP H 1 46 ASP HA . . 2.900 2.891 2.860 2.917 0.017 7 0 "[ . 1]" 1
363 1 46 ASP H 1 46 ASP HB2 . . 3.000 2.358 2.280 2.458 . 0 0 "[ . 1]" 1
364 1 46 ASP HA 1 47 ALA H . . 2.300 2.140 2.139 2.142 . 0 0 "[ . 1]" 1
365 1 46 ASP HB2 1 47 ALA H . . 4.500 4.468 4.454 4.477 . 0 0 "[ . 1]" 1
366 1 46 ASP H 1 47 ALA H . . 4.400 4.460 4.437 4.485 0.085 4 0 "[ . 1]" 1
367 1 46 ASP HA 1 48 ASP H . . 4.000 3.937 3.904 3.994 . 0 0 "[ . 1]" 1
368 1 47 ALA H 1 47 ALA HA . . 2.800 2.818 2.807 2.824 0.024 10 0 "[ . 1]" 1
369 1 47 ALA H 1 47 ALA MB . . 3.000 2.213 2.190 2.227 . 0 0 "[ . 1]" 1
370 1 47 ALA HA 1 48 ASP H . . 3.500 3.540 3.536 3.546 0.046 7 0 "[ . 1]" 1
371 1 47 ALA MB 1 48 ASP H . . 3.000 2.523 2.475 2.553 . 0 0 "[ . 1]" 1
372 1 47 ALA H 1 48 ASP H . . 2.800 2.668 2.644 2.715 . 0 0 "[ . 1]" 1
373 1 48 ASP H 1 48 ASP HA . . 2.900 2.943 2.942 2.944 0.044 3 0 "[ . 1]" 1
374 1 48 ASP H 1 48 ASP HB2 . . 3.700 3.703 3.698 3.707 0.007 6 0 "[ . 1]" 1
375 1 48 ASP H 1 48 ASP HB3 . . 3.500 3.013 3.010 3.021 . 0 0 "[ . 1]" 1
376 1 48 ASP HA 1 49 GLY H . . 3.500 3.400 3.396 3.403 . 0 0 "[ . 1]" 1
377 1 49 GLY H 1 49 GLY HA2 . . 2.800 2.295 2.294 2.295 . 0 0 "[ . 1]" 1
378 1 49 GLY HA2 1 50 ASN H . . 3.000 2.914 2.912 2.916 . 0 0 "[ . 1]" 1
379 1 49 GLY HA2 1 51 GLY H . . 4.400 4.418 4.405 4.432 0.032 3 0 "[ . 1]" 1
380 1 49 GLY H 1 51 GLY H . . 5.900 5.950 5.939 5.964 0.064 3 0 "[ . 1]" 1
381 1 50 ASN H 1 50 ASN HA . . 2.900 2.897 2.894 2.900 0.000 7 0 "[ . 1]" 1
382 1 50 ASN H 1 50 ASN HB2 . . 3.600 3.626 3.624 3.629 0.029 7 0 "[ . 1]" 1
383 1 50 ASN H 1 50 ASN HB3 . . 3.000 2.758 2.745 2.769 . 0 0 "[ . 1]" 1
384 1 50 ASN HB2 1 51 GLY H . . 4.300 4.167 4.160 4.171 . 0 0 "[ . 1]" 1
385 1 50 ASN HB3 1 51 GLY H . . 4.600 4.602 4.600 4.604 0.004 9 0 "[ . 1]" 1
386 1 50 ASN H 1 51 GLY H . . 3.900 3.923 3.914 3.932 0.032 3 0 "[ . 1]" 1
387 1 51 GLY H 1 51 GLY HA2 . . 2.800 2.300 2.300 2.301 . 0 0 "[ . 1]" 1
388 1 51 GLY H 1 51 GLY HA3 . . 2.800 2.842 2.841 2.843 0.043 2 0 "[ . 1]" 1
389 1 51 GLY HA2 1 52 GLU H . . 3.500 3.553 3.552 3.554 0.054 3 0 "[ . 1]" 1
390 1 51 GLY HA3 1 52 GLU H . . 3.500 2.758 2.755 2.762 . 0 0 "[ . 1]" 1
391 1 51 GLY H 1 52 GLU H . . 3.400 3.411 3.405 3.417 0.017 10 0 "[ . 1]" 1
392 1 52 GLU H 1 52 GLU HA . . 2.900 2.898 2.898 2.900 . 0 0 "[ . 1]" 1
393 1 52 GLU H 1 52 GLU HB2 . . 3.900 3.857 3.848 3.865 . 0 0 "[ . 1]" 1
394 1 52 GLU H 1 52 GLU HB3 . . 3.500 3.562 3.554 3.573 0.073 3 0 "[ . 1]" 1
395 1 52 GLU H 1 52 GLU HG2 . . 4.400 4.056 4.047 4.065 . 0 0 "[ . 1]" 1
396 1 52 GLU HA 1 53 ILE H . . 3.000 2.423 2.416 2.433 . 0 0 "[ . 1]" 1
397 1 52 GLU HB3 1 53 ILE H . . 4.400 3.567 3.559 3.579 . 0 0 "[ . 1]" 1
398 1 53 ILE H 1 53 ILE HA . . 3.000 2.920 2.914 2.926 . 0 0 "[ . 1]" 1
399 1 53 ILE H 1 53 ILE HB . . 3.000 2.743 2.719 2.775 . 0 0 "[ . 1]" 1
400 1 53 ILE H 1 53 ILE MG . . 4.000 3.820 3.813 3.828 . 0 0 "[ . 1]" 1
401 1 53 ILE H 1 53 ILE MD . . 4.500 2.343 2.296 2.382 . 0 0 "[ . 1]" 1
402 1 53 ILE HA 1 54 ASP H . . 2.800 2.144 2.139 2.157 . 0 0 "[ . 1]" 1
403 1 53 ILE MG 1 54 ASP H . . 3.100 2.754 2.660 2.865 . 0 0 "[ . 1]" 1
404 1 54 ASP H 1 54 ASP HA . . 2.900 2.874 2.867 2.887 . 0 0 "[ . 1]" 1
405 1 54 ASP H 1 54 ASP HB2 . . 3.000 2.659 2.481 2.745 . 0 0 "[ . 1]" 1
406 1 54 ASP H 1 54 ASP HB3 . . 3.500 3.609 3.597 3.620 0.120 7 0 "[ . 1]" 1
407 1 54 ASP HA 1 55 GLN H . . 2.800 2.362 2.357 2.365 . 0 0 "[ . 1]" 1
408 1 54 ASP HB2 1 55 GLN H . . 3.800 3.509 3.436 3.673 . 0 0 "[ . 1]" 1
409 1 54 ASP HB3 1 55 GLN H . . 3.500 2.604 2.532 2.650 . 0 0 "[ . 1]" 1
410 1 55 GLN H 1 55 GLN HA . . 2.800 2.769 2.765 2.778 . 0 0 "[ . 1]" 1
411 1 55 GLN H 1 55 GLN HB2 . . 3.600 3.588 3.587 3.590 . 0 0 "[ . 1]" 1
412 1 55 GLN H 1 55 GLN HB3 . . 3.200 2.608 2.575 2.622 . 0 0 "[ . 1]" 1
413 1 55 GLN H 1 55 GLN HG2 . . 3.500 2.191 1.944 3.146 . 0 0 "[ . 1]" 1
414 1 55 GLN H 1 56 ASN H . . 2.800 2.825 2.807 2.841 0.041 6 0 "[ . 1]" 1
415 1 55 GLN H 1 57 GLU H . . 4.500 4.405 4.327 4.441 . 0 0 "[ . 1]" 1
416 1 55 GLN HA 1 58 PHE HB2 . . 3.500 3.285 3.225 3.337 . 0 0 "[ . 1]" 1
417 1 55 GLN HB2 1 58 PHE H . . 5.400 5.414 5.363 5.441 0.041 8 0 "[ . 1]" 1
418 1 56 ASN H 1 56 ASN HA . . 2.800 2.792 2.790 2.802 0.002 2 0 "[ . 1]" 1
419 1 56 ASN H 1 56 ASN HB2 . . 3.000 2.134 2.098 2.170 . 0 0 "[ . 1]" 1
420 1 56 ASN H 1 56 ASN HB3 . . 3.200 3.035 2.970 3.111 . 0 0 "[ . 1]" 1
421 1 56 ASN HA 1 57 GLU H . . 3.500 3.559 3.552 3.561 0.061 8 0 "[ . 1]" 1
422 1 56 ASN HB2 1 57 GLU H . . 3.500 3.360 3.288 3.426 . 0 0 "[ . 1]" 1
423 1 56 ASN HB3 1 57 GLU H . . 3.500 2.499 2.440 2.621 . 0 0 "[ . 1]" 1
424 1 56 ASN H 1 57 GLU H . . 2.800 2.798 2.742 2.814 0.014 8 0 "[ . 1]" 1
425 1 56 ASN HA 1 59 ALA MB . . 3.500 2.617 2.552 2.696 . 0 0 "[ . 1]" 1
426 1 57 GLU H 1 57 GLU HA . . 2.800 2.797 2.790 2.805 0.005 10 0 "[ . 1]" 1
427 1 57 GLU H 1 57 GLU HB2 . . 3.200 2.600 2.559 2.617 . 0 0 "[ . 1]" 1
428 1 57 GLU H 1 57 GLU HG2 . . 4.000 3.447 3.324 3.591 . 0 0 "[ . 1]" 1
429 1 57 GLU HA 1 58 PHE H . . 3.500 3.538 3.533 3.543 0.043 8 0 "[ . 1]" 1
430 1 57 GLU HB2 1 58 PHE H . . 3.500 2.568 2.531 2.609 . 0 0 "[ . 1]" 1
431 1 57 GLU H 1 58 PHE H . . 2.800 2.724 2.704 2.741 . 0 0 "[ . 1]" 1
432 1 57 GLU HA 1 60 LYS HB2 . . 3.700 3.055 2.899 3.183 . 0 0 "[ . 1]" 1
433 1 58 PHE H 1 58 PHE HA . . 2.800 2.815 2.809 2.820 0.020 9 0 "[ . 1]" 1
434 1 58 PHE H 1 58 PHE HB3 . . 3.000 2.776 2.745 2.811 . 0 0 "[ . 1]" 1
435 1 58 PHE HA 1 59 ALA H . . 3.500 3.540 3.533 3.547 0.047 2 0 "[ . 1]" 1
436 1 58 PHE HB2 1 59 ALA H . . 3.800 3.669 3.604 3.696 . 0 0 "[ . 1]" 1
437 1 58 PHE H 1 59 ALA H . . 2.800 2.677 2.653 2.702 . 0 0 "[ . 1]" 1
438 1 58 PHE HA 1 61 PHE HB2 . . 3.700 3.714 3.661 3.731 0.031 4 0 "[ . 1]" 1
439 1 59 ALA H 1 59 ALA HA . . 2.800 2.802 2.797 2.806 0.006 9 0 "[ . 1]" 1
440 1 59 ALA H 1 59 ALA MB . . 3.000 2.074 2.058 2.094 . 0 0 "[ . 1]" 1
441 1 59 ALA MB 1 60 LYS H . . 3.500 2.506 2.494 2.517 . 0 0 "[ . 1]" 1
442 1 59 ALA H 1 60 LYS H . . 2.800 2.798 2.783 2.811 0.011 8 0 "[ . 1]" 1
443 1 59 ALA HA 1 62 TYR H . . 3.400 3.442 3.404 3.462 0.062 8 0 "[ . 1]" 1
444 1 59 ALA MB 1 62 TYR H . . 4.500 4.531 4.510 4.551 0.051 4 0 "[ . 1]" 1
445 1 60 LYS H 1 60 LYS HA . . 2.800 2.824 2.813 2.829 0.029 9 0 "[ . 1]" 1
446 1 60 LYS H 1 60 LYS HB2 . . 3.000 2.358 2.113 2.548 . 0 0 "[ . 1]" 1
447 1 60 LYS H 1 60 LYS HG2 . . 4.100 3.105 2.117 4.096 . 0 0 "[ . 1]" 1
448 1 60 LYS H 1 60 LYS HD2 . . 4.100 3.988 3.549 4.101 0.001 9 0 "[ . 1]" 1
449 1 60 LYS HA 1 61 PHE H . . 3.400 3.458 3.454 3.473 0.073 7 0 "[ . 1]" 1
450 1 60 LYS HB2 1 61 PHE H . . 3.500 3.069 2.926 3.236 . 0 0 "[ . 1]" 1
451 1 60 LYS H 1 61 PHE H . . 2.800 2.584 2.568 2.620 . 0 0 "[ . 1]" 1
452 1 61 PHE H 1 61 PHE HA . . 2.900 2.880 2.872 2.883 . 0 0 "[ . 1]" 1
453 1 61 PHE H 1 61 PHE HB2 . . 3.000 2.955 2.833 3.012 0.012 8 0 "[ . 1]" 1
454 1 61 PHE H 1 62 TYR H . . 2.800 2.402 2.377 2.436 . 0 0 "[ . 1]" 1
455 1 62 TYR H 1 62 TYR HA . . 2.800 2.805 2.785 2.820 0.020 5 0 "[ . 1]" 1
456 1 62 TYR H 1 62 TYR HB2 . . 3.000 2.644 2.580 2.679 . 0 0 "[ . 1]" 1
457 1 63 GLY H 1 63 GLY HA2 . . 2.800 2.331 2.321 2.355 . 0 0 "[ . 1]" 1
458 1 63 GLY H 1 63 GLY HA3 . . 3.000 2.898 2.887 2.920 . 0 0 "[ . 1]" 1
459 1 63 GLY H 1 64 SER H . . 2.800 2.489 2.378 2.533 . 0 0 "[ . 1]" 1
460 1 63 GLY HA2 1 64 SER H . . 3.200 3.244 3.241 3.246 0.046 1 0 "[ . 1]" 1
461 1 63 GLY HA3 1 65 ILE H . . 4.200 4.261 4.206 4.302 0.102 8 0 "[ . 1]" 1
462 1 64 SER H 1 64 SER HA . . 2.900 2.787 2.281 2.920 0.020 10 0 "[ . 1]" 1
463 1 64 SER H 1 64 SER HB2 . . 3.300 2.812 2.310 3.105 . 0 0 "[ . 1]" 1
464 1 64 SER H 1 64 SER HB3 . . 3.400 2.729 2.496 3.461 0.061 9 0 "[ . 1]" 1
465 1 64 SER HA 1 65 ILE H . . 3.000 2.868 2.579 2.997 . 0 0 "[ . 1]" 1
466 1 65 ILE H 1 65 ILE HA . . 2.900 2.917 2.915 2.923 0.023 1 0 "[ . 1]" 1
467 1 65 ILE H 1 65 ILE HB . . 3.000 2.694 2.619 2.741 . 0 0 "[ . 1]" 1
468 1 65 ILE H 1 65 ILE MG . . 4.000 3.163 2.153 3.821 . 0 0 "[ . 1]" 1
469 1 65 ILE H 1 66 GLN H . . 2.800 2.629 2.599 2.637 . 0 0 "[ . 1]" 1
470 1 65 ILE HA 1 66 GLN H . . 3.000 3.088 3.087 3.089 0.089 6 0 "[ . 1]" 1
471 1 66 GLN H 1 66 GLN HA . . 2.800 2.789 2.758 2.813 0.013 10 0 "[ . 1]" 1
472 1 66 GLN H 1 66 GLN HB2 . . 3.500 2.524 2.077 3.577 0.077 7 0 "[ . 1]" 1
473 1 66 GLN H 1 66 GLN HG2 . . 3.500 3.302 2.564 3.501 0.001 10 0 "[ . 1]" 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 42
_Distance_constraint_stats_list.Viol_count 195
_Distance_constraint_stats_list.Viol_total 97.914
_Distance_constraint_stats_list.Viol_max 0.128
_Distance_constraint_stats_list.Viol_rms 0.0331
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0233
_Distance_constraint_stats_list.Viol_average_violations_only 0.0502
_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 4 ALA 0.000 0.000 . 0 "[ . 1]"
1 5 LEU 1.007 0.106 4 0 "[ . 1]"
1 8 GLU 0.000 0.000 . 0 "[ . 1]"
1 9 ILE 1.007 0.106 4 0 "[ . 1]"
1 17 VAL 0.000 0.000 . 0 "[ . 1]"
1 19 TYR 0.824 0.102 9 0 "[ . 1]"
1 20 GLU 0.621 0.075 10 0 "[ . 1]"
1 21 GLU 0.467 0.080 7 0 "[ . 1]"
1 22 VAL 1.038 0.112 2 0 "[ . 1]"
1 23 LYS 1.675 0.102 9 0 "[ . 1]"
1 24 ALA 0.621 0.075 10 0 "[ . 1]"
1 25 PHE 0.467 0.080 7 0 "[ . 1]"
1 26 VAL 1.038 0.112 2 0 "[ . 1]"
1 27 SER 0.851 0.072 5 0 "[ . 1]"
1 34 ASN 0.716 0.069 7 0 "[ . 1]"
1 35 GLU 1.924 0.128 2 0 "[ . 1]"
1 36 GLN 0.021 0.021 7 0 "[ . 1]"
1 37 LEU 0.000 0.000 . 0 "[ . 1]"
1 38 LEU 0.716 0.069 7 0 "[ . 1]"
1 39 GLN 3.008 0.128 2 0 "[ . 1]"
1 40 LEU 0.248 0.077 7 0 "[ . 1]"
1 41 ILE 0.000 0.000 . 0 "[ . 1]"
1 42 PHE 0.000 0.000 . 0 "[ . 1]"
1 43 LYS 1.084 0.089 10 0 "[ . 1]"
1 44 SER 0.227 0.077 7 0 "[ . 1]"
1 45 ILE 0.000 0.000 . 0 "[ . 1]"
1 53 ILE 0.000 0.000 . 0 "[ . 1]"
1 55 GLN 0.011 0.006 1 0 "[ . 1]"
1 56 ASN 0.510 0.055 8 0 "[ . 1]"
1 57 GLU 0.490 0.078 4 0 "[ . 1]"
1 58 PHE 0.000 0.000 7 0 "[ . 1]"
1 59 ALA 0.011 0.006 1 0 "[ . 1]"
1 60 LYS 0.510 0.055 8 0 "[ . 1]"
1 61 PHE 0.490 0.078 4 0 "[ . 1]"
1 62 TYR 0.000 0.000 7 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 ALA O 1 8 GLU N . . 3.000 2.714 2.704 2.728 . 0 0 "[ . 1]" 2
2 1 4 ALA O 1 8 GLU H . . 2.000 1.907 1.889 1.932 . 0 0 "[ . 1]" 2
3 1 5 LEU O 1 9 ILE N . . 3.000 3.012 3.002 3.023 0.023 8 0 "[ . 1]" 2
4 1 5 LEU O 1 9 ILE H . . 2.000 2.089 2.068 2.106 0.106 4 0 "[ . 1]" 2
5 1 17 VAL N 1 53 ILE O . . 3.000 2.866 2.794 2.935 . 0 0 "[ . 1]" 2
6 1 17 VAL H 1 53 ILE O . . 2.000 1.915 1.863 1.972 . 0 0 "[ . 1]" 2
7 1 17 VAL O 1 53 ILE N . . 3.000 2.712 2.671 2.731 . 0 0 "[ . 1]" 2
8 1 17 VAL O 1 53 ILE H . . 2.000 1.741 1.699 1.761 . 0 0 "[ . 1]" 2
9 1 19 TYR O 1 23 LYS N . . 3.000 3.077 3.056 3.102 0.102 9 0 "[ . 1]" 2
10 1 19 TYR O 1 23 LYS H . . 2.100 2.100 2.079 2.124 0.024 9 0 "[ . 1]" 2
11 1 20 GLU O 1 24 ALA N . . 3.000 2.969 2.939 2.999 . 0 0 "[ . 1]" 2
12 1 20 GLU O 1 24 ALA H . . 2.000 2.062 2.052 2.075 0.075 10 0 "[ . 1]" 2
13 1 21 GLU O 1 25 PHE N . . 3.000 2.949 2.921 2.979 . 0 0 "[ . 1]" 2
14 1 21 GLU O 1 25 PHE H . . 2.000 2.047 2.021 2.080 0.080 7 0 "[ . 1]" 2
15 1 22 VAL O 1 26 VAL N . . 3.300 3.327 3.273 3.362 0.062 6 0 "[ . 1]" 2
16 1 22 VAL O 1 26 VAL H . . 2.300 2.372 2.313 2.412 0.112 2 0 "[ . 1]" 2
17 1 23 LYS O 1 27 SER N . . 3.000 3.042 3.020 3.072 0.072 5 0 "[ . 1]" 2
18 1 23 LYS O 1 27 SER H . . 2.200 2.243 2.221 2.271 0.071 4 0 "[ . 1]" 2
19 1 34 ASN O 1 38 LEU N . . 3.000 3.050 3.039 3.069 0.069 7 0 "[ . 1]" 2
20 1 34 ASN O 1 38 LEU H . . 2.200 2.222 2.209 2.229 0.029 4 0 "[ . 1]" 2
21 1 35 GLU O 1 39 GLN N . . 3.100 3.212 3.200 3.228 0.128 2 0 "[ . 1]" 2
22 1 35 GLU O 1 39 GLN H . . 2.200 2.280 2.269 2.307 0.107 7 0 "[ . 1]" 2
23 1 36 GLN O 1 40 LEU N . . 3.000 2.940 2.898 2.998 . 0 0 "[ . 1]" 2
24 1 36 GLN O 1 40 LEU H . . 2.000 1.964 1.924 2.021 0.021 7 0 "[ . 1]" 2
25 1 37 LEU O 1 41 ILE N . . 3.000 2.705 2.694 2.716 . 0 0 "[ . 1]" 2
26 1 37 LEU O 1 41 ILE H . . 2.000 1.785 1.766 1.796 . 0 0 "[ . 1]" 2
27 1 38 LEU O 1 42 PHE N . . 3.000 2.737 2.722 2.743 . 0 0 "[ . 1]" 2
28 1 38 LEU O 1 42 PHE H . . 2.000 1.945 1.928 1.953 . 0 0 "[ . 1]" 2
29 1 39 GLN O 1 43 LYS N . . 3.100 3.177 3.116 3.189 0.089 10 0 "[ . 1]" 2
30 1 39 GLN O 1 43 LYS H . . 2.200 2.232 2.219 2.261 0.061 7 0 "[ . 1]" 2
31 1 40 LEU O 1 44 SER N . . 3.000 2.904 2.864 3.030 0.030 7 0 "[ . 1]" 2
32 1 40 LEU O 1 44 SER H . . 2.000 2.017 1.977 2.077 0.077 7 0 "[ . 1]" 2
33 1 41 ILE O 1 45 ILE N . . 3.000 2.733 2.681 2.753 . 0 0 "[ . 1]" 2
34 1 41 ILE O 1 45 ILE H . . 2.000 1.771 1.764 1.782 . 0 0 "[ . 1]" 2
35 1 55 GLN O 1 59 ALA N . . 3.000 2.865 2.775 2.951 . 0 0 "[ . 1]" 2
36 1 55 GLN O 1 59 ALA H . . 2.000 1.932 1.837 2.006 0.006 1 0 "[ . 1]" 2
37 1 56 ASN O 1 60 LYS N . . 3.000 3.014 2.994 3.032 0.032 8 0 "[ . 1]" 2
38 1 56 ASN O 1 60 LYS H . . 2.000 2.036 2.016 2.055 0.055 8 0 "[ . 1]" 2
39 1 57 GLU O 1 61 PHE N . . 3.000 2.894 2.865 2.929 . 0 0 "[ . 1]" 2
40 1 57 GLU O 1 61 PHE H . . 2.100 2.149 2.130 2.178 0.078 4 0 "[ . 1]" 2
41 1 58 PHE O 1 62 TYR N . . 3.000 2.772 2.737 2.845 . 0 0 "[ . 1]" 2
42 1 58 PHE O 1 62 TYR H . . 2.000 1.933 1.880 2.000 0.000 7 0 "[ . 1]" 2
stop_
save_
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