NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564545 |
2m7k   |
19193 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2m7k
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 1574
_Distance_constraint_stats_list.Viol_total 852.893
_Distance_constraint_stats_list.Viol_max 0.459
_Distance_constraint_stats_list.Viol_rms 0.0465
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0180
_Distance_constraint_stats_list.Viol_average_violations_only 0.0542
_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 2.202 0.252 4 0 "[ . 1]"
1 4 ALA 7.745 0.444 3 0 "[ . 1]"
1 5 LEU 4.868 0.368 3 0 "[ . 1]"
1 6 PHE 6.000 0.252 4 0 "[ . 1]"
1 7 LYS 6.353 0.444 3 0 "[ . 1]"
1 8 GLU 0.868 0.056 2 0 "[ . 1]"
1 9 ILE 2.569 0.096 4 0 "[ . 1]"
1 10 ASP 0.933 0.060 7 0 "[ . 1]"
1 11 VAL 1.145 0.061 3 0 "[ . 1]"
1 12 ASN 2.155 0.090 3 0 "[ . 1]"
1 13 GLY 0.978 0.057 1 0 "[ . 1]"
1 14 ASP 1.370 0.072 9 0 "[ . 1]"
1 15 GLY 2.758 0.135 1 0 "[ . 1]"
1 16 ALA 4.372 0.136 7 0 "[ . 1]"
1 17 VAL 0.690 0.064 7 0 "[ . 1]"
1 18 SER 10.501 0.459 1 0 "[ . 1]"
1 19 TYR 2.086 0.097 2 0 "[ . 1]"
1 20 GLU 3.603 0.158 3 0 "[ . 1]"
1 21 GLU 1.853 0.156 6 0 "[ . 1]"
1 22 VAL 3.109 0.156 6 0 "[ . 1]"
1 23 LYS 4.952 0.233 7 0 "[ . 1]"
1 24 ALA 2.517 0.158 3 0 "[ . 1]"
1 25 PHE 2.273 0.104 2 0 "[ . 1]"
1 26 VAL 2.873 0.094 4 0 "[ . 1]"
1 27 SER 1.457 0.088 4 0 "[ . 1]"
1 28 LYS 2.734 0.104 2 0 "[ . 1]"
1 29 LYS 1.249 0.058 2 0 "[ . 1]"
1 30 ARG 3.750 0.203 9 0 "[ . 1]"
1 31 ALA 4.414 0.203 9 0 "[ . 1]"
1 32 ILE 2.477 0.138 2 0 "[ . 1]"
1 33 LYS 3.533 0.202 8 0 "[ . 1]"
1 34 ASN 4.150 0.233 7 0 "[ . 1]"
1 35 GLU 0.481 0.087 6 0 "[ . 1]"
1 36 GLN 1.749 0.094 2 0 "[ . 1]"
1 37 LEU 0.836 0.089 10 0 "[ . 1]"
1 38 LEU 1.716 0.098 9 0 "[ . 1]"
1 39 GLN 1.357 0.064 7 0 "[ . 1]"
1 40 LEU 0.961 0.064 7 0 "[ . 1]"
1 41 ILE 0.482 0.141 9 0 "[ . 1]"
1 42 PHE 0.492 0.141 9 0 "[ . 1]"
1 43 LYS 0.750 0.054 2 0 "[ . 1]"
1 44 SER 1.186 0.060 10 0 "[ . 1]"
1 45 ILE 0.765 0.060 10 0 "[ . 1]"
1 46 ASP 0.854 0.092 10 0 "[ . 1]"
1 47 ALA 1.238 0.092 10 0 "[ . 1]"
1 48 ASP 0.862 0.045 6 0 "[ . 1]"
1 49 GLY 0.556 0.056 9 0 "[ . 1]"
1 50 ASN 0.507 0.028 9 0 "[ . 1]"
1 51 GLY 1.820 0.056 9 0 "[ . 1]"
1 52 GLU 11.019 0.459 1 0 "[ . 1]"
1 53 ILE 0.000 0.000 . 0 "[ . 1]"
1 54 ASP 2.863 0.128 5 0 "[ . 1]"
1 55 GLN 2.982 0.176 1 0 "[ . 1]"
1 56 ASN 0.844 0.061 9 0 "[ . 1]"
1 57 GLU 1.109 0.061 9 0 "[ . 1]"
1 58 PHE 1.415 0.053 10 0 "[ . 1]"
1 59 ALA 1.245 0.083 4 0 "[ . 1]"
1 60 LYS 0.910 0.078 8 0 "[ . 1]"
1 61 PHE 1.877 0.150 4 0 "[ . 1]"
1 62 TYR 0.879 0.083 4 0 "[ . 1]"
1 63 GLY 1.160 0.102 4 0 "[ . 1]"
1 64 SER 0.611 0.046 1 0 "[ . 1]"
1 65 ILE 1.768 0.102 4 0 "[ . 1]"
1 66 GLN 1.002 0.089 5 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 2.926 2.915 2.949 . 0 0 "[ . 1]" 1
2 1 3 GLU H 1 4 ALA H . . 3.000 2.129 1.903 2.217 . 0 0 "[ . 1]" 1
3 1 3 GLU HA 1 6 PHE H . . 3.200 3.420 3.411 3.452 0.252 4 0 "[ . 1]" 1
4 1 4 ALA H 1 4 ALA HA . . 2.900 2.770 2.762 2.780 . 0 0 "[ . 1]" 1
5 1 4 ALA H 1 4 ALA MB . . 3.000 2.127 2.027 2.230 . 0 0 "[ . 1]" 1
6 1 4 ALA HA 1 5 LEU H . . 3.100 3.457 3.438 3.468 0.368 3 0 "[ . 1]" 1
7 1 4 ALA MB 1 5 LEU H . . 3.600 2.933 2.856 3.014 . 0 0 "[ . 1]" 1
8 1 4 ALA HA 1 7 LYS H . . 3.000 3.417 3.394 3.444 0.444 3 0 "[ . 1]" 1
9 1 5 LEU H 1 5 LEU HA . . 2.800 2.815 2.807 2.824 0.024 5 0 "[ . 1]" 1
10 1 5 LEU H 1 5 LEU HB2 . . 3.000 2.811 2.804 2.823 . 0 0 "[ . 1]" 1
11 1 5 LEU H 1 5 LEU HG . . 3.500 1.933 1.929 1.936 . 0 0 "[ . 1]" 1
12 1 5 LEU H 1 5 LEU MD1 . . 4.000 3.607 3.603 3.611 . 0 0 "[ . 1]" 1
13 1 5 LEU HA 1 6 PHE H . . 3.500 3.522 3.514 3.531 0.031 8 0 "[ . 1]" 1
14 1 5 LEU HG 1 6 PHE H . . 3.700 3.792 3.784 3.800 0.100 2 0 "[ . 1]" 1
15 1 5 LEU H 1 6 PHE H . . 2.800 2.644 2.604 2.677 . 0 0 "[ . 1]" 1
16 1 5 LEU HA 1 8 GLU H . . 3.600 3.370 3.326 3.466 . 0 0 "[ . 1]" 1
17 1 5 LEU HA 1 8 GLU HB2 . . 3.600 3.015 2.839 3.275 . 0 0 "[ . 1]" 1
18 1 6 PHE H 1 6 PHE HA . . 2.800 2.814 2.801 2.826 0.026 7 0 "[ . 1]" 1
19 1 6 PHE H 1 6 PHE HB2 . . 3.000 2.825 2.774 2.872 . 0 0 "[ . 1]" 1
20 1 6 PHE HA 1 7 LYS H . . 3.500 3.553 3.549 3.556 0.056 3 0 "[ . 1]" 1
21 1 6 PHE H 1 7 LYS H . . 2.900 2.721 2.684 2.764 . 0 0 "[ . 1]" 1
22 1 6 PHE HA 1 9 ILE H . . 3.800 3.839 3.757 3.896 0.096 4 0 "[ . 1]" 1
23 1 6 PHE HA 1 9 ILE HB . . 3.600 3.543 3.404 3.626 0.026 9 0 "[ . 1]" 1
24 1 6 PHE HB3 1 55 GLN HA . . 4.300 4.448 4.409 4.476 0.176 1 0 "[ . 1]" 1
25 1 7 LYS H 1 7 LYS HA . . 2.800 2.861 2.853 2.864 0.064 4 0 "[ . 1]" 1
26 1 7 LYS H 1 7 LYS HB2 . . 3.200 2.889 2.169 3.259 0.059 5 0 "[ . 1]" 1
27 1 7 LYS H 1 7 LYS HG2 . . 3.600 3.539 3.040 3.630 0.030 7 0 "[ . 1]" 1
28 1 7 LYS H 1 7 LYS HD2 . . 4.300 4.345 4.305 4.371 0.071 1 0 "[ . 1]" 1
29 1 7 LYS HA 1 8 GLU H . . 3.500 3.472 3.468 3.495 . 0 0 "[ . 1]" 1
30 1 7 LYS H 1 8 GLU H . . 2.800 2.465 2.450 2.501 . 0 0 "[ . 1]" 1
31 1 7 LYS HA 1 15 GLY H . . 4.600 4.555 4.420 4.636 0.036 2 0 "[ . 1]" 1
32 1 8 GLU H 1 8 GLU HA . . 2.800 2.830 2.820 2.840 0.040 1 0 "[ . 1]" 1
33 1 8 GLU H 1 8 GLU HB2 . . 3.000 2.513 2.451 2.605 . 0 0 "[ . 1]" 1
34 1 8 GLU H 1 8 GLU HB3 . . 3.600 2.548 2.459 2.611 . 0 0 "[ . 1]" 1
35 1 8 GLU HA 1 9 ILE H . . 3.500 3.544 3.533 3.556 0.056 2 0 "[ . 1]" 1
36 1 8 GLU HB2 1 9 ILE H . . 3.800 3.813 3.797 3.829 0.029 7 0 "[ . 1]" 1
37 1 8 GLU H 1 9 ILE H . . 2.900 2.646 2.597 2.688 . 0 0 "[ . 1]" 1
38 1 9 ILE H 1 9 ILE HA . . 2.800 2.837 2.835 2.838 0.038 7 0 "[ . 1]" 1
39 1 9 ILE H 1 9 ILE HB . . 3.000 2.478 2.445 2.528 . 0 0 "[ . 1]" 1
40 1 9 ILE H 1 9 ILE MG . . 3.700 3.758 3.750 3.767 0.067 7 0 "[ . 1]" 1
41 1 9 ILE HA 1 10 ASP H . . 3.400 3.450 3.445 3.460 0.060 7 0 "[ . 1]" 1
42 1 9 ILE HB 1 10 ASP H . . 3.200 3.038 2.991 3.059 . 0 0 "[ . 1]" 1
43 1 9 ILE MG 1 10 ASP H . . 3.700 3.678 3.632 3.717 0.017 7 0 "[ . 1]" 1
44 1 9 ILE H 1 10 ASP H . . 2.800 2.546 2.542 2.551 . 0 0 "[ . 1]" 1
45 1 10 ASP H 1 10 ASP HA . . 2.900 2.878 2.866 2.888 . 0 0 "[ . 1]" 1
46 1 10 ASP H 1 10 ASP HB2 . . 3.200 2.167 2.123 2.284 . 0 0 "[ . 1]" 1
47 1 10 ASP H 1 10 ASP HB3 . . 3.600 3.438 3.375 3.556 . 0 0 "[ . 1]" 1
48 1 10 ASP HA 1 11 VAL H . . 2.800 2.358 2.336 2.381 . 0 0 "[ . 1]" 1
49 1 10 ASP HB2 1 11 VAL H . . 4.600 4.610 4.552 4.636 0.036 7 0 "[ . 1]" 1
50 1 10 ASP H 1 11 VAL H . . 3.900 3.915 3.873 3.952 0.052 7 0 "[ . 1]" 1
51 1 10 ASP HA 1 12 ASN H . . 4.000 3.127 3.104 3.144 . 0 0 "[ . 1]" 1
52 1 11 VAL H 1 11 VAL HA . . 2.800 2.807 2.798 2.818 0.018 3 0 "[ . 1]" 1
53 1 11 VAL H 1 11 VAL HB . . 3.000 2.670 2.653 2.681 . 0 0 "[ . 1]" 1
54 1 11 VAL H 1 11 VAL MG1 . . 3.700 3.758 3.755 3.761 0.061 3 0 "[ . 1]" 1
55 1 11 VAL HA 1 12 ASN H . . 3.400 3.409 3.399 3.424 0.024 10 0 "[ . 1]" 1
56 1 11 VAL HB 1 12 ASN H . . 3.400 3.177 3.130 3.209 . 0 0 "[ . 1]" 1
57 1 11 VAL MG1 1 12 ASN H . . 4.000 3.992 3.975 4.006 0.006 4 0 "[ . 1]" 1
58 1 11 VAL H 1 12 ASN H . . 2.800 2.646 2.623 2.667 . 0 0 "[ . 1]" 1
59 1 12 ASN H 1 12 ASN HA . . 2.800 2.889 2.887 2.890 0.090 3 0 "[ . 1]" 1
60 1 12 ASN H 1 12 ASN HB2 . . 3.500 3.568 3.567 3.572 0.072 5 0 "[ . 1]" 1
61 1 12 ASN H 1 12 ASN HB3 . . 3.500 2.934 2.920 2.944 . 0 0 "[ . 1]" 1
62 1 12 ASN HA 1 13 GLY H . . 3.300 3.278 3.269 3.291 . 0 0 "[ . 1]" 1
63 1 12 ASN HB2 1 13 GLY H . . 4.100 4.148 4.132 4.157 0.057 1 0 "[ . 1]" 1
64 1 12 ASN HB3 1 13 GLY H . . 4.500 4.467 4.454 4.478 . 0 0 "[ . 1]" 1
65 1 12 ASN H 1 13 GLY H . . 2.800 2.490 2.474 2.502 . 0 0 "[ . 1]" 1
66 1 13 GLY H 1 13 GLY HA2 . . 2.800 2.302 2.298 2.309 . 0 0 "[ . 1]" 1
67 1 13 GLY HA2 1 14 ASP H . . 2.800 2.788 2.745 2.845 0.045 7 0 "[ . 1]" 1
68 1 13 GLY HA2 1 15 GLY H . . 3.800 3.398 3.357 3.458 . 0 0 "[ . 1]" 1
69 1 13 GLY H 1 14 ASP H . . 2.900 2.918 2.907 2.934 0.034 2 0 "[ . 1]" 1
70 1 13 GLY H 1 15 GLY H . . 4.400 4.414 4.382 4.453 0.053 7 0 "[ . 1]" 1
71 1 14 ASP H 1 14 ASP HA . . 3.000 2.932 2.914 2.943 . 0 0 "[ . 1]" 1
72 1 14 ASP H 1 14 ASP HB2 . . 3.700 3.657 3.615 3.689 . 0 0 "[ . 1]" 1
73 1 14 ASP H 1 14 ASP HB3 . . 3.100 2.987 2.927 3.038 . 0 0 "[ . 1]" 1
74 1 14 ASP HA 1 15 GLY H . . 3.400 3.407 3.398 3.422 0.022 7 0 "[ . 1]" 1
75 1 14 ASP HB2 1 15 GLY H . . 4.000 4.030 3.972 4.055 0.055 3 0 "[ . 1]" 1
76 1 14 ASP HB3 1 15 GLY H . . 4.200 4.263 4.252 4.272 0.072 9 0 "[ . 1]" 1
77 1 14 ASP H 1 15 GLY H . . 2.800 2.115 2.015 2.235 . 0 0 "[ . 1]" 1
78 1 15 GLY H 1 15 GLY HA2 . . 2.800 2.301 2.297 2.304 . 0 0 "[ . 1]" 1
79 1 15 GLY H 1 15 GLY HA3 . . 2.800 2.842 2.828 2.853 0.053 9 0 "[ . 1]" 1
80 1 15 GLY HA2 1 16 ALA H . . 3.200 3.144 3.070 3.215 0.015 7 0 "[ . 1]" 1
81 1 15 GLY HA3 1 16 ALA H . . 3.300 3.387 3.336 3.435 0.135 1 0 "[ . 1]" 1
82 1 15 GLY H 1 16 ALA H . . 4.000 2.617 2.581 2.645 . 0 0 "[ . 1]" 1
83 1 15 GLY H 1 16 ALA HA . . 5.200 5.209 5.177 5.255 0.055 1 0 "[ . 1]" 1
84 1 15 GLY H 1 16 ALA MB . . 5.000 4.553 4.472 4.639 . 0 0 "[ . 1]" 1
85 1 16 ALA H 1 16 ALA HA . . 2.900 2.937 2.934 2.939 0.039 4 0 "[ . 1]" 1
86 1 16 ALA H 1 16 ALA MB . . 3.000 2.499 2.481 2.518 . 0 0 "[ . 1]" 1
87 1 16 ALA HA 1 17 VAL H . . 2.800 2.185 2.168 2.207 . 0 0 "[ . 1]" 1
88 1 16 ALA MB 1 17 VAL H . . 3.500 2.986 2.902 3.071 . 0 0 "[ . 1]" 1
89 1 16 ALA HA 1 54 ASP HA . . 2.300 2.396 2.329 2.428 0.128 5 0 "[ . 1]" 1
90 1 16 ALA MB 1 53 ILE H . . 4.900 4.280 4.133 4.398 . 0 0 "[ . 1]" 1
91 1 16 ALA MB 1 54 ASP HA . . 4.000 2.716 2.572 2.843 . 0 0 "[ . 1]" 1
92 1 16 ALA HA 1 54 ASP HB3 . . 4.500 4.588 4.567 4.614 0.114 5 0 "[ . 1]" 1
93 1 16 ALA HA 1 55 GLN H . . 3.600 3.712 3.679 3.736 0.136 7 0 "[ . 1]" 1
94 1 17 VAL H 1 17 VAL HA . . 2.900 2.948 2.947 2.949 0.049 8 0 "[ . 1]" 1
95 1 17 VAL H 1 17 VAL HB . . 3.800 3.205 2.597 3.816 0.016 7 0 "[ . 1]" 1
96 1 17 VAL H 1 17 VAL MG1 . . 4.000 3.344 2.773 3.813 . 0 0 "[ . 1]" 1
97 1 17 VAL H 1 17 VAL MG2 . . 4.000 2.474 1.939 2.997 . 0 0 "[ . 1]" 1
98 1 17 VAL HA 1 18 SER H . . 2.700 2.143 2.140 2.147 . 0 0 "[ . 1]" 1
99 1 17 VAL HB 1 18 SER H . . 4.400 3.913 3.383 4.410 0.010 4 0 "[ . 1]" 1
100 1 17 VAL MG1 1 18 SER H . . 4.000 3.399 2.751 4.064 0.064 7 0 "[ . 1]" 1
101 1 17 VAL MG2 1 18 SER H . . 4.100 4.038 4.000 4.099 . 0 0 "[ . 1]" 1
102 1 17 VAL H 1 53 ILE H . . 3.900 2.850 2.775 2.942 . 0 0 "[ . 1]" 1
103 1 17 VAL H 1 54 ASP HA . . 4.000 3.855 3.745 3.912 . 0 0 "[ . 1]" 1
104 1 18 SER H 1 18 SER HA . . 2.900 2.897 2.892 2.903 0.003 8 0 "[ . 1]" 1
105 1 18 SER H 1 18 SER HB2 . . 3.500 3.362 3.337 3.390 . 0 0 "[ . 1]" 1
106 1 18 SER H 1 18 SER HG . . 4.100 2.637 1.990 2.995 . 0 0 "[ . 1]" 1
107 1 18 SER HA 1 19 TYR H . . 2.800 2.551 2.535 2.570 . 0 0 "[ . 1]" 1
108 1 18 SER HB2 1 19 TYR H . . 3.500 2.300 2.248 2.349 . 0 0 "[ . 1]" 1
109 1 18 SER HB3 1 19 TYR H . . 3.500 3.051 3.020 3.090 . 0 0 "[ . 1]" 1
110 1 18 SER HA 1 20 GLU H . . 4.600 4.540 4.399 4.631 0.031 2 0 "[ . 1]" 1
111 1 18 SER HB2 1 20 GLU H . . 4.500 2.594 2.445 2.687 . 0 0 "[ . 1]" 1
112 1 18 SER HB3 1 20 GLU H . . 4.500 4.329 4.180 4.432 . 0 0 "[ . 1]" 1
113 1 18 SER H 1 21 GLU H . . 4.500 3.320 3.153 3.441 . 0 0 "[ . 1]" 1
114 1 18 SER HA 1 21 GLU H . . 4.600 4.609 4.467 4.706 0.106 1 0 "[ . 1]" 1
115 1 18 SER HA 1 52 GLU HA . . 3.100 1.842 1.834 1.853 . 0 0 "[ . 1]" 1
116 1 18 SER HA 1 53 ILE H . . 3.500 3.193 3.122 3.244 . 0 0 "[ . 1]" 1
117 1 18 SER HA 1 52 GLU HB3 . . 3.500 2.071 2.058 2.085 . 0 0 "[ . 1]" 1
118 1 18 SER HA 1 52 GLU HG3 . . 4.100 4.277 4.254 4.300 0.200 2 0 "[ . 1]" 1
119 1 18 SER HB3 1 52 GLU HB3 . . 3.500 1.983 1.964 2.015 . 0 0 "[ . 1]" 1
120 1 18 SER HB3 1 52 GLU HG3 . . 3.600 3.562 3.521 3.610 0.010 2 0 "[ . 1]" 1
121 1 18 SER HA 1 52 GLU H . . 4.000 4.422 4.397 4.459 0.459 1 0 "[ . 1]" 1
122 1 18 SER HB3 1 52 GLU H . . 4.200 4.575 4.529 4.638 0.438 1 0 "[ . 1]" 1
123 1 19 TYR H 1 19 TYR HA . . 2.800 2.739 2.731 2.752 . 0 0 "[ . 1]" 1
124 1 19 TYR H 1 19 TYR HB2 . . 3.500 3.588 3.574 3.597 0.097 2 0 "[ . 1]" 1
125 1 19 TYR H 1 19 TYR HB3 . . 3.600 2.470 2.369 2.529 . 0 0 "[ . 1]" 1
126 1 19 TYR HA 1 20 GLU H . . 3.500 3.541 3.519 3.553 0.053 5 0 "[ . 1]" 1
127 1 19 TYR HB2 1 20 GLU H . . 4.100 3.668 3.538 3.881 . 0 0 "[ . 1]" 1
128 1 19 TYR HB3 1 20 GLU H . . 3.800 3.864 3.857 3.887 0.087 9 0 "[ . 1]" 1
129 1 19 TYR H 1 20 GLU H . . 2.900 2.879 2.806 2.925 0.025 2 0 "[ . 1]" 1
130 1 19 TYR HA 1 22 VAL H . . 3.800 3.656 3.548 3.823 0.023 10 0 "[ . 1]" 1
131 1 19 TYR H 1 52 GLU HA . . 3.700 3.702 3.679 3.732 0.032 9 0 "[ . 1]" 1
132 1 20 GLU H 1 20 GLU HA . . 2.800 2.817 2.789 2.850 0.050 10 0 "[ . 1]" 1
133 1 20 GLU H 1 20 GLU HB2 . . 3.500 2.090 2.067 2.114 . 0 0 "[ . 1]" 1
134 1 20 GLU H 1 20 GLU HG2 . . 4.000 3.736 3.396 3.919 . 0 0 "[ . 1]" 1
135 1 20 GLU HA 1 21 GLU H . . 3.500 3.549 3.532 3.558 0.058 9 0 "[ . 1]" 1
136 1 20 GLU HB2 1 21 GLU H . . 3.500 2.948 2.842 3.089 . 0 0 "[ . 1]" 1
137 1 20 GLU H 1 21 GLU H . . 2.800 2.694 2.557 2.796 . 0 0 "[ . 1]" 1
138 1 20 GLU H 1 22 VAL H . . 4.300 4.186 4.085 4.285 . 0 0 "[ . 1]" 1
139 1 20 GLU HA 1 23 LYS H . . 3.600 3.624 3.596 3.661 0.061 2 0 "[ . 1]" 1
140 1 20 GLU HA 1 23 LYS HB2 . . 2.900 2.968 2.890 3.018 0.118 4 0 "[ . 1]" 1
141 1 20 GLU HA 1 24 ALA H . . 4.100 4.177 4.062 4.258 0.158 3 0 "[ . 1]" 1
142 1 21 GLU H 1 21 GLU HA . . 2.800 2.792 2.776 2.812 0.012 8 0 "[ . 1]" 1
143 1 21 GLU H 1 21 GLU HB2 . . 3.500 2.311 2.199 2.465 . 0 0 "[ . 1]" 1
144 1 21 GLU H 1 21 GLU HG2 . . 4.000 3.201 2.590 3.569 . 0 0 "[ . 1]" 1
145 1 21 GLU HA 1 22 VAL H . . 3.500 3.540 3.520 3.560 0.060 8 0 "[ . 1]" 1
146 1 21 GLU HB2 1 22 VAL H . . 3.500 2.683 2.463 2.859 . 0 0 "[ . 1]" 1
147 1 21 GLU HG2 1 22 VAL H . . 4.800 4.820 4.604 4.956 0.156 6 0 "[ . 1]" 1
148 1 21 GLU H 1 22 VAL H . . 2.800 2.750 2.724 2.785 . 0 0 "[ . 1]" 1
149 1 21 GLU HA 1 24 ALA MB . . 3.000 2.724 2.531 2.986 . 0 0 "[ . 1]" 1
150 1 22 VAL H 1 22 VAL HA . . 2.800 2.805 2.795 2.820 0.020 1 0 "[ . 1]" 1
151 1 22 VAL H 1 22 VAL HB . . 3.000 2.496 2.428 2.636 . 0 0 "[ . 1]" 1
152 1 22 VAL H 1 22 VAL MG1 . . 4.000 3.193 1.880 3.753 . 0 0 "[ . 1]" 1
153 1 22 VAL H 1 22 VAL MG2 . . 4.000 2.719 2.208 3.763 . 0 0 "[ . 1]" 1
154 1 22 VAL HA 1 23 LYS H . . 3.600 3.559 3.539 3.569 . 0 0 "[ . 1]" 1
155 1 22 VAL HB 1 23 LYS H . . 3.900 2.834 2.348 3.939 0.039 8 0 "[ . 1]" 1
156 1 22 VAL MG1 1 23 LYS H . . 3.500 2.709 1.972 3.083 . 0 0 "[ . 1]" 1
157 1 22 VAL MG2 1 23 LYS H . . 3.800 3.720 3.462 3.841 0.041 5 0 "[ . 1]" 1
158 1 22 VAL H 1 23 LYS H . . 2.800 2.786 2.713 2.836 0.036 2 0 "[ . 1]" 1
159 1 22 VAL MG1 1 24 ALA H . . 4.700 4.580 4.269 4.733 0.033 4 0 "[ . 1]" 1
160 1 22 VAL MG2 1 24 ALA H . . 5.200 5.216 5.069 5.300 0.100 6 0 "[ . 1]" 1
161 1 22 VAL HA 1 25 PHE HB2 . . 3.200 2.883 2.515 3.169 . 0 0 "[ . 1]" 1
162 1 22 VAL HA 1 38 LEU MD2 . . 5.000 4.873 4.640 5.023 0.023 6 0 "[ . 1]" 1
163 1 22 VAL HA 1 53 ILE MD . . 5.500 4.791 4.663 4.952 . 0 0 "[ . 1]" 1
164 1 22 VAL HB 1 38 LEU MD1 . . 5.000 4.892 4.718 5.029 0.029 7 0 "[ . 1]" 1
165 1 22 VAL MG2 1 42 PHE HA . . 5.000 3.523 3.108 4.221 . 0 0 "[ . 1]" 1
166 1 22 VAL MG2 1 61 PHE HE2 . . 5.900 6.000 5.943 6.050 0.150 4 0 "[ . 1]" 1
167 1 23 LYS H 1 23 LYS HA . . 2.800 2.790 2.774 2.803 0.003 7 0 "[ . 1]" 1
168 1 23 LYS H 1 23 LYS HB2 . . 3.000 2.159 2.062 2.424 . 0 0 "[ . 1]" 1
169 1 23 LYS H 1 23 LYS HG2 . . 4.000 3.446 2.609 4.039 0.039 10 0 "[ . 1]" 1
170 1 23 LYS H 1 23 LYS HD2 . . 4.900 4.738 4.490 5.052 0.152 3 0 "[ . 1]" 1
171 1 23 LYS H 1 23 LYS HE2 . . 5.100 4.945 4.393 5.135 0.035 1 0 "[ . 1]" 1
172 1 23 LYS HA 1 24 ALA H . . 3.600 3.525 3.504 3.554 . 0 0 "[ . 1]" 1
173 1 23 LYS HB2 1 24 ALA H . . 3.500 3.158 2.821 3.424 . 0 0 "[ . 1]" 1
174 1 23 LYS HG2 1 24 ALA H . . 4.900 4.887 4.663 4.997 0.097 2 0 "[ . 1]" 1
175 1 23 LYS H 1 24 ALA H . . 2.800 2.729 2.673 2.770 . 0 0 "[ . 1]" 1
176 1 23 LYS HA 1 26 VAL HB . . 3.900 3.978 3.944 3.994 0.094 4 0 "[ . 1]" 1
177 1 23 LYS HA 1 27 SER H . . 4.900 4.410 4.312 4.527 . 0 0 "[ . 1]" 1
178 1 23 LYS HA 1 34 ASN HB2 . . 6.000 6.169 6.117 6.233 0.233 7 0 "[ . 1]" 1
179 1 23 LYS HA 1 38 LEU HB2 . . 4.700 4.731 4.700 4.755 0.055 3 0 "[ . 1]" 1
180 1 24 ALA H 1 24 ALA HA . . 2.800 2.834 2.817 2.848 0.048 4 0 "[ . 1]" 1
181 1 24 ALA H 1 24 ALA MB . . 3.500 2.167 2.051 2.239 . 0 0 "[ . 1]" 1
182 1 24 ALA HA 1 25 PHE H . . 3.500 3.540 3.529 3.548 0.048 9 0 "[ . 1]" 1
183 1 24 ALA MB 1 25 PHE H . . 3.500 2.573 2.495 2.701 . 0 0 "[ . 1]" 1
184 1 24 ALA H 1 25 PHE H . . 2.800 2.618 2.589 2.653 . 0 0 "[ . 1]" 1
185 1 25 PHE H 1 25 PHE HA . . 2.800 2.757 2.754 2.760 . 0 0 "[ . 1]" 1
186 1 25 PHE H 1 25 PHE HB2 . . 3.500 2.305 2.161 2.415 . 0 0 "[ . 1]" 1
187 1 25 PHE H 1 25 PHE HB3 . . 3.500 3.079 2.659 3.544 0.044 4 0 "[ . 1]" 1
188 1 25 PHE HA 1 26 VAL H . . 3.500 3.561 3.560 3.564 0.064 3 0 "[ . 1]" 1
189 1 25 PHE HB2 1 26 VAL H . . 3.700 3.202 2.591 3.708 0.008 10 0 "[ . 1]" 1
190 1 25 PHE HB3 1 26 VAL H . . 3.500 2.659 2.335 3.134 . 0 0 "[ . 1]" 1
191 1 25 PHE H 1 26 VAL H . . 2.900 2.911 2.903 2.928 0.028 3 0 "[ . 1]" 1
192 1 25 PHE HA 1 28 LYS H . . 3.800 3.859 3.815 3.904 0.104 2 0 "[ . 1]" 1
193 1 25 PHE HA 1 28 LYS HB2 . . 3.500 3.538 3.500 3.573 0.073 9 0 "[ . 1]" 1
194 1 26 VAL H 1 26 VAL HA . . 2.800 2.843 2.839 2.845 0.045 8 0 "[ . 1]" 1
195 1 26 VAL H 1 26 VAL HB . . 3.500 2.245 2.229 2.261 . 0 0 "[ . 1]" 1
196 1 26 VAL H 1 26 VAL MG1 . . 4.000 2.689 2.649 2.732 . 0 0 "[ . 1]" 1
197 1 26 VAL H 1 26 VAL MG2 . . 4.000 3.640 3.622 3.660 . 0 0 "[ . 1]" 1
198 1 26 VAL HA 1 27 SER H . . 3.400 3.485 3.483 3.488 0.088 4 0 "[ . 1]" 1
199 1 26 VAL HB 1 27 SER H . . 3.700 3.702 3.679 3.715 0.015 4 0 "[ . 1]" 1
200 1 26 VAL MG1 1 27 SER H . . 4.000 2.165 2.139 2.189 . 0 0 "[ . 1]" 1
201 1 26 VAL MG2 1 27 SER H . . 4.200 4.152 4.134 4.175 . 0 0 "[ . 1]" 1
202 1 26 VAL H 1 27 SER H . . 2.800 2.531 2.525 2.546 . 0 0 "[ . 1]" 1
203 1 26 VAL HA 1 29 LYS HB2 . . 4.200 3.926 3.776 4.111 . 0 0 "[ . 1]" 1
204 1 26 VAL MG2 1 30 ARG H . . 4.800 4.592 4.264 4.803 0.003 10 0 "[ . 1]" 1
205 1 27 SER H 1 27 SER HA . . 2.800 2.811 2.800 2.826 0.026 10 0 "[ . 1]" 1
206 1 27 SER H 1 27 SER HB2 . . 3.500 2.111 2.072 2.195 . 0 0 "[ . 1]" 1
207 1 27 SER H 1 27 SER HB3 . . 3.500 3.390 3.273 3.503 0.003 8 0 "[ . 1]" 1
208 1 27 SER HA 1 28 LYS H . . 3.400 3.441 3.430 3.449 0.049 3 0 "[ . 1]" 1
209 1 27 SER HB2 1 28 LYS H . . 3.500 3.349 3.211 3.493 . 0 0 "[ . 1]" 1
210 1 27 SER H 1 28 LYS H . . 2.800 2.618 2.578 2.648 . 0 0 "[ . 1]" 1
211 1 27 SER HA 1 29 LYS H . . 3.500 3.460 3.428 3.483 . 0 0 "[ . 1]" 1
212 1 27 SER HA 1 30 ARG H . . 3.200 3.054 3.001 3.204 0.004 2 0 "[ . 1]" 1
213 1 28 LYS H 1 28 LYS HA . . 2.800 2.853 2.847 2.858 0.058 4 0 "[ . 1]" 1
214 1 28 LYS H 1 28 LYS HB2 . . 3.500 2.231 2.131 2.313 . 0 0 "[ . 1]" 1
215 1 28 LYS H 1 28 LYS HG2 . . 4.000 3.334 2.605 4.063 0.063 2 0 "[ . 1]" 1
216 1 28 LYS H 1 28 LYS HD2 . . 4.000 3.456 2.300 4.030 0.030 9 0 "[ . 1]" 1
217 1 28 LYS HA 1 29 LYS H . . 3.300 3.333 3.320 3.342 0.042 10 0 "[ . 1]" 1
218 1 28 LYS HB2 1 29 LYS H . . 3.500 3.468 3.393 3.533 0.033 3 0 "[ . 1]" 1
219 1 28 LYS H 1 29 LYS H . . 2.800 2.557 2.548 2.569 . 0 0 "[ . 1]" 1
220 1 29 LYS H 1 29 LYS HA . . 2.900 2.940 2.933 2.944 0.044 5 0 "[ . 1]" 1
221 1 29 LYS H 1 29 LYS HB2 . . 3.100 2.746 2.733 2.778 . 0 0 "[ . 1]" 1
222 1 29 LYS H 1 29 LYS HG2 . . 4.000 2.454 2.332 3.206 . 0 0 "[ . 1]" 1
223 1 29 LYS HA 1 30 ARG H . . 3.500 3.470 3.438 3.549 0.049 2 0 "[ . 1]" 1
224 1 29 LYS HB2 1 30 ARG H . . 3.500 2.931 2.513 3.077 . 0 0 "[ . 1]" 1
225 1 29 LYS HG2 1 30 ARG H . . 4.600 4.060 3.808 4.658 0.058 2 0 "[ . 1]" 1
226 1 29 LYS HD2 1 30 ARG H . . 4.700 4.727 4.718 4.736 0.036 9 0 "[ . 1]" 1
227 1 29 LYS H 1 30 ARG H . . 2.800 2.047 1.977 2.225 . 0 0 "[ . 1]" 1
228 1 30 ARG H 1 30 ARG HA . . 2.800 2.823 2.801 2.877 0.077 9 0 "[ . 1]" 1
229 1 30 ARG H 1 30 ARG HB2 . . 4.000 4.004 3.841 4.035 0.035 7 0 "[ . 1]" 1
230 1 30 ARG H 1 30 ARG HB3 . . 3.600 3.606 3.435 3.681 0.081 9 0 "[ . 1]" 1
231 1 30 ARG H 1 30 ARG HG2 . . 4.000 2.990 2.537 4.104 0.104 9 0 "[ . 1]" 1
232 1 30 ARG H 1 30 ARG HG3 . . 4.000 3.608 2.418 4.068 0.068 7 0 "[ . 1]" 1
233 1 30 ARG H 1 30 ARG HD2 . . 4.000 3.849 2.145 4.120 0.120 2 0 "[ . 1]" 1
234 1 30 ARG HA 1 31 ALA H . . 3.000 2.686 2.660 2.761 . 0 0 "[ . 1]" 1
235 1 30 ARG HB2 1 31 ALA H . . 3.000 1.897 1.801 1.926 . 0 0 "[ . 1]" 1
236 1 30 ARG HB3 1 31 ALA H . . 3.400 3.412 3.235 3.441 0.041 5 0 "[ . 1]" 1
237 1 30 ARG HG2 1 31 ALA H . . 4.000 4.006 3.925 4.203 0.203 9 0 "[ . 1]" 1
238 1 30 ARG H 1 31 ALA H . . 4.300 4.343 4.307 4.353 0.053 7 0 "[ . 1]" 1
239 1 30 ARG H 1 32 ILE H . . 5.100 5.151 5.015 5.185 0.085 4 0 "[ . 1]" 1
240 1 31 ALA H 1 31 ALA HA . . 2.900 2.948 2.946 2.949 0.049 9 0 "[ . 1]" 1
241 1 31 ALA H 1 31 ALA MB . . 3.000 2.360 2.318 2.414 . 0 0 "[ . 1]" 1
242 1 31 ALA H 1 32 ILE H . . 3.900 3.983 3.962 4.038 0.138 2 0 "[ . 1]" 1
243 1 31 ALA HA 1 32 ILE H . . 2.400 2.218 2.202 2.226 . 0 0 "[ . 1]" 1
244 1 31 ALA H 1 33 LYS H . . 6.500 6.692 6.685 6.702 0.202 8 0 "[ . 1]" 1
245 1 32 ILE H 1 32 ILE HA . . 2.900 2.940 2.938 2.941 0.041 6 0 "[ . 1]" 1
246 1 32 ILE H 1 32 ILE MG . . 4.000 2.801 1.968 3.871 . 0 0 "[ . 1]" 1
247 1 32 ILE H 1 32 ILE MD . . 4.600 4.090 3.783 4.719 0.119 10 0 "[ . 1]" 1
248 1 32 ILE HA 1 33 LYS H . . 2.800 2.178 2.176 2.180 . 0 0 "[ . 1]" 1
249 1 32 ILE MG 1 33 LYS H . . 4.200 4.018 3.221 4.212 0.012 7 0 "[ . 1]" 1
250 1 32 ILE H 1 33 LYS H . . 4.000 3.936 3.926 3.953 . 0 0 "[ . 1]" 1
251 1 32 ILE H 1 34 ASN H . . 5.700 5.741 5.680 5.806 0.106 2 0 "[ . 1]" 1
252 1 33 LYS H 1 33 LYS HA . . 2.800 2.892 2.879 2.908 0.108 2 0 "[ . 1]" 1
253 1 33 LYS H 1 33 LYS HB2 . . 3.600 3.276 2.776 3.617 0.017 2 0 "[ . 1]" 1
254 1 33 LYS H 1 33 LYS HG2 . . 4.000 2.485 1.950 2.808 . 0 0 "[ . 1]" 1
255 1 33 LYS H 1 33 LYS HG3 . . 4.000 2.531 1.985 3.532 . 0 0 "[ . 1]" 1
256 1 33 LYS H 1 33 LYS HD2 . . 4.500 4.066 2.860 4.497 . 0 0 "[ . 1]" 1
257 1 33 LYS H 1 33 LYS HE2 . . 5.000 4.580 3.814 4.990 . 0 0 "[ . 1]" 1
258 1 33 LYS HA 1 34 ASN H . . 3.000 2.168 2.163 2.177 . 0 0 "[ . 1]" 1
259 1 33 LYS HB2 1 34 ASN H . . 4.100 3.958 3.738 4.250 0.150 10 0 "[ . 1]" 1
260 1 33 LYS H 1 34 ASN H . . 4.300 4.290 4.244 4.324 0.024 9 0 "[ . 1]" 1
261 1 34 ASN H 1 34 ASN HA . . 2.900 2.946 2.945 2.947 0.047 7 0 "[ . 1]" 1
262 1 34 ASN H 1 34 ASN HB2 . . 3.500 2.605 2.482 2.661 . 0 0 "[ . 1]" 1
263 1 34 ASN H 1 34 ASN HB3 . . 3.700 3.748 3.629 3.788 0.088 5 0 "[ . 1]" 1
264 1 34 ASN HA 1 35 GLU H . . 3.000 2.184 2.181 2.193 . 0 0 "[ . 1]" 1
265 1 34 ASN HB2 1 35 GLU H . . 4.600 4.474 4.430 4.576 . 0 0 "[ . 1]" 1
266 1 34 ASN HA 1 37 LEU H . . 4.000 4.034 4.005 4.054 0.054 6 0 "[ . 1]" 1
267 1 35 GLU H 1 35 GLU HA . . 2.900 2.863 2.861 2.866 . 0 0 "[ . 1]" 1
268 1 35 GLU H 1 35 GLU HB2 . . 3.600 2.280 2.094 3.592 . 0 0 "[ . 1]" 1
269 1 35 GLU H 1 35 GLU HB3 . . 3.600 3.211 2.750 3.578 . 0 0 "[ . 1]" 1
270 1 35 GLU H 1 35 GLU HG2 . . 4.000 3.678 2.911 3.989 . 0 0 "[ . 1]" 1
271 1 35 GLU HA 1 36 GLN H . . 3.500 3.539 3.536 3.544 0.044 10 0 "[ . 1]" 1
272 1 35 GLU HB2 1 36 GLN H . . 3.500 3.145 2.631 3.587 0.087 6 0 "[ . 1]" 1
273 1 35 GLU H 1 36 GLN H . . 3.500 2.522 2.516 2.526 . 0 0 "[ . 1]" 1
274 1 36 GLN H 1 36 GLN HA . . 2.800 2.853 2.848 2.862 0.062 10 0 "[ . 1]" 1
275 1 36 GLN H 1 36 GLN HB2 . . 3.000 2.455 2.204 2.803 . 0 0 "[ . 1]" 1
276 1 36 GLN H 1 36 GLN HB3 . . 3.000 2.673 2.311 2.940 . 0 0 "[ . 1]" 1
277 1 36 GLN H 1 36 GLN HG2 . . 4.300 4.313 4.260 4.360 0.060 10 0 "[ . 1]" 1
278 1 36 GLN H 1 36 GLN HG3 . . 4.300 4.324 4.220 4.394 0.094 2 0 "[ . 1]" 1
279 1 36 GLN HB2 1 37 LEU H . . 4.000 3.604 3.400 3.902 . 0 0 "[ . 1]" 1
280 1 36 GLN HB3 1 37 LEU H . . 4.000 2.461 2.395 2.515 . 0 0 "[ . 1]" 1
281 1 36 GLN H 1 37 LEU H . . 2.800 2.623 2.606 2.637 . 0 0 "[ . 1]" 1
282 1 36 GLN HB3 1 38 LEU H . . 5.000 4.934 4.849 5.088 0.088 10 0 "[ . 1]" 1
283 1 36 GLN HA 1 39 GLN HB2 . . 3.500 2.919 2.553 3.313 . 0 0 "[ . 1]" 1
284 1 37 LEU H 1 37 LEU HA . . 2.800 2.795 2.777 2.807 0.007 4 0 "[ . 1]" 1
285 1 37 LEU H 1 37 LEU HB2 . . 3.000 2.379 2.091 2.682 . 0 0 "[ . 1]" 1
286 1 37 LEU H 1 37 LEU HB3 . . 3.600 3.168 2.782 3.576 . 0 0 "[ . 1]" 1
287 1 37 LEU H 1 37 LEU HG . . 4.500 3.500 2.002 4.516 0.016 7 0 "[ . 1]" 1
288 1 37 LEU HA 1 38 LEU H . . 3.700 3.536 3.523 3.560 . 0 0 "[ . 1]" 1
289 1 37 LEU HB2 1 38 LEU H . . 4.000 3.171 2.607 3.699 . 0 0 "[ . 1]" 1
290 1 37 LEU HB3 1 38 LEU H . . 3.800 3.069 2.435 3.854 0.054 5 0 "[ . 1]" 1
291 1 37 LEU HG 1 38 LEU H . . 4.400 4.271 4.031 4.489 0.089 10 0 "[ . 1]" 1
292 1 37 LEU H 1 38 LEU H . . 2.800 2.730 2.668 2.844 0.044 10 0 "[ . 1]" 1
293 1 37 LEU HA 1 40 LEU HB2 . . 3.500 3.396 3.312 3.509 0.009 7 0 "[ . 1]" 1
294 1 38 LEU H 1 38 LEU HA . . 2.800 2.807 2.794 2.812 0.012 4 0 "[ . 1]" 1
295 1 38 LEU H 1 38 LEU HB2 . . 3.000 2.546 2.348 2.669 . 0 0 "[ . 1]" 1
296 1 38 LEU H 1 38 LEU HB3 . . 3.000 2.470 2.348 2.669 . 0 0 "[ . 1]" 1
297 1 38 LEU H 1 38 LEU MD1 . . 4.500 3.995 3.852 4.173 . 0 0 "[ . 1]" 1
298 1 38 LEU H 1 38 LEU MD2 . . 4.500 3.996 3.825 4.081 . 0 0 "[ . 1]" 1
299 1 38 LEU HA 1 39 GLN H . . 3.500 3.550 3.538 3.556 0.056 3 0 "[ . 1]" 1
300 1 38 LEU HB2 1 39 GLN H . . 3.900 3.837 3.710 3.936 0.036 9 0 "[ . 1]" 1
301 1 38 LEU HB3 1 39 GLN H . . 3.500 2.508 2.479 2.577 . 0 0 "[ . 1]" 1
302 1 38 LEU MD1 1 39 GLN H . . 4.500 2.770 2.452 3.158 . 0 0 "[ . 1]" 1
303 1 38 LEU MD2 1 39 GLN H . . 4.700 4.143 3.946 4.504 . 0 0 "[ . 1]" 1
304 1 38 LEU H 1 39 GLN H . . 2.800 2.726 2.706 2.734 . 0 0 "[ . 1]" 1
305 1 38 LEU HA 1 41 ILE H . . 3.900 3.865 3.807 3.897 . 0 0 "[ . 1]" 1
306 1 38 LEU HA 1 41 ILE HB . . 3.500 2.874 2.728 3.598 0.098 9 0 "[ . 1]" 1
307 1 39 GLN H 1 39 GLN HA . . 2.800 2.810 2.807 2.815 0.015 6 0 "[ . 1]" 1
308 1 39 GLN H 1 39 GLN HB2 . . 3.500 2.102 2.067 2.143 . 0 0 "[ . 1]" 1
309 1 39 GLN H 1 39 GLN HB3 . . 3.500 3.294 3.022 3.457 . 0 0 "[ . 1]" 1
310 1 39 GLN H 1 39 GLN HG2 . . 4.000 3.517 3.033 3.982 . 0 0 "[ . 1]" 1
311 1 39 GLN HA 1 40 LEU H . . 3.500 3.563 3.560 3.564 0.064 7 0 "[ . 1]" 1
312 1 39 GLN HB2 1 40 LEU H . . 3.500 2.944 2.689 3.310 . 0 0 "[ . 1]" 1
313 1 39 GLN HB3 1 40 LEU H . . 3.500 2.719 2.429 2.937 . 0 0 "[ . 1]" 1
314 1 39 GLN H 1 40 LEU H . . 2.800 2.776 2.753 2.793 . 0 0 "[ . 1]" 1
315 1 39 GLN HA 1 42 PHE H . . 3.700 3.648 3.613 3.684 . 0 0 "[ . 1]" 1
316 1 39 GLN HA 1 42 PHE HB2 . . 3.500 3.451 3.373 3.538 0.038 10 0 "[ . 1]" 1
317 1 40 LEU H 1 40 LEU HA . . 2.800 2.809 2.804 2.815 0.015 8 0 "[ . 1]" 1
318 1 40 LEU H 1 40 LEU HB2 . . 3.000 2.109 2.106 2.112 . 0 0 "[ . 1]" 1
319 1 40 LEU H 1 40 LEU HB3 . . 3.000 3.010 3.007 3.017 0.017 7 0 "[ . 1]" 1
320 1 40 LEU H 1 40 LEU HG . . 4.000 4.005 3.997 4.010 0.010 10 0 "[ . 1]" 1
321 1 40 LEU H 1 40 LEU MD1 . . 4.500 4.166 4.130 4.195 . 0 0 "[ . 1]" 1
322 1 40 LEU H 1 40 LEU MD2 . . 4.500 4.220 4.202 4.229 . 0 0 "[ . 1]" 1
323 1 40 LEU HA 1 41 ILE H . . 3.600 3.563 3.561 3.563 . 0 0 "[ . 1]" 1
324 1 40 LEU HB2 1 41 ILE H . . 3.500 3.296 3.284 3.306 . 0 0 "[ . 1]" 1
325 1 40 LEU HB3 1 41 ILE H . . 3.500 2.409 2.402 2.423 . 0 0 "[ . 1]" 1
326 1 40 LEU H 1 41 ILE H . . 2.800 2.777 2.761 2.791 . 0 0 "[ . 1]" 1
327 1 40 LEU HA 1 43 LYS HB2 . . 3.800 3.797 3.684 3.818 0.018 5 0 "[ . 1]" 1
328 1 41 ILE H 1 41 ILE HA . . 2.800 2.802 2.798 2.807 0.007 6 0 "[ . 1]" 1
329 1 41 ILE H 1 41 ILE HB . . 2.700 2.396 2.204 2.485 . 0 0 "[ . 1]" 1
330 1 41 ILE H 1 41 ILE MG . . 4.000 3.636 2.745 3.756 . 0 0 "[ . 1]" 1
331 1 41 ILE H 1 41 ILE MD . . 4.500 3.429 2.201 4.356 . 0 0 "[ . 1]" 1
332 1 41 ILE HB 1 42 PHE H . . 3.600 2.946 2.822 3.676 0.076 9 0 "[ . 1]" 1
333 1 41 ILE MG 1 42 PHE H . . 4.000 3.264 2.114 3.482 . 0 0 "[ . 1]" 1
334 1 41 ILE MD 1 42 PHE H . . 4.700 4.663 4.174 4.841 0.141 9 0 "[ . 1]" 1
335 1 41 ILE H 1 42 PHE H . . 2.800 2.662 2.647 2.674 . 0 0 "[ . 1]" 1
336 1 41 ILE HA 1 44 SER HB2 . . 3.500 2.106 2.072 2.150 . 0 0 "[ . 1]" 1
337 1 42 PHE H 1 42 PHE HA . . 2.800 2.804 2.799 2.812 0.012 9 0 "[ . 1]" 1
338 1 42 PHE H 1 42 PHE HB2 . . 3.000 2.693 2.661 2.748 . 0 0 "[ . 1]" 1
339 1 42 PHE H 1 42 PHE HB3 . . 3.100 2.379 2.330 2.406 . 0 0 "[ . 1]" 1
340 1 42 PHE HB2 1 43 LYS H . . 4.000 3.856 3.821 3.879 . 0 0 "[ . 1]" 1
341 1 42 PHE HB3 1 43 LYS H . . 3.000 2.448 2.394 2.486 . 0 0 "[ . 1]" 1
342 1 42 PHE H 1 43 LYS H . . 3.500 2.787 2.755 2.807 . 0 0 "[ . 1]" 1
343 1 42 PHE HA 1 45 ILE HB . . 3.700 3.338 3.270 3.393 . 0 0 "[ . 1]" 1
344 1 43 LYS H 1 43 LYS HA . . 2.800 2.851 2.846 2.854 0.054 2 0 "[ . 1]" 1
345 1 43 LYS H 1 43 LYS HB2 . . 3.000 2.152 2.127 2.180 . 0 0 "[ . 1]" 1
346 1 43 LYS H 1 43 LYS HB3 . . 3.100 3.027 2.971 3.086 . 0 0 "[ . 1]" 1
347 1 43 LYS HB3 1 44 SER H . . 3.000 3.016 3.003 3.031 0.031 2 0 "[ . 1]" 1
348 1 43 LYS H 1 44 SER H . . 2.800 2.502 2.494 2.517 . 0 0 "[ . 1]" 1
349 1 43 LYS HA 1 46 ASP H . . 3.700 3.580 3.519 3.660 . 0 0 "[ . 1]" 1
350 1 44 SER H 1 44 SER HA . . 2.800 2.844 2.835 2.853 0.053 9 0 "[ . 1]" 1
351 1 44 SER H 1 44 SER HB2 . . 3.500 2.277 2.205 2.416 . 0 0 "[ . 1]" 1
352 1 44 SER HA 1 45 ILE H . . 3.500 3.559 3.556 3.560 0.060 10 0 "[ . 1]" 1
353 1 44 SER HB2 1 45 ILE H . . 3.500 2.553 2.452 2.620 . 0 0 "[ . 1]" 1
354 1 44 SER H 1 45 ILE H . . 2.800 2.653 2.624 2.682 . 0 0 "[ . 1]" 1
355 1 45 ILE H 1 45 ILE HA . . 2.900 2.827 2.825 2.828 . 0 0 "[ . 1]" 1
356 1 45 ILE H 1 45 ILE HB . . 3.000 2.447 2.418 2.478 . 0 0 "[ . 1]" 1
357 1 45 ILE H 1 45 ILE MG . . 4.000 3.749 3.741 3.757 . 0 0 "[ . 1]" 1
358 1 45 ILE HA 1 46 ASP H . . 3.500 3.518 3.501 3.537 0.037 10 0 "[ . 1]" 1
359 1 45 ILE HB 1 46 ASP H . . 3.800 2.744 2.624 2.839 . 0 0 "[ . 1]" 1
360 1 45 ILE MG 1 46 ASP H . . 4.100 3.404 3.256 3.572 . 0 0 "[ . 1]" 1
361 1 45 ILE H 1 46 ASP H . . 2.800 2.610 2.586 2.636 . 0 0 "[ . 1]" 1
362 1 46 ASP H 1 46 ASP HA . . 2.900 2.877 2.846 2.899 . 0 0 "[ . 1]" 1
363 1 46 ASP H 1 46 ASP HB2 . . 3.000 2.318 2.255 2.378 . 0 0 "[ . 1]" 1
364 1 46 ASP HA 1 47 ALA H . . 2.300 2.140 2.139 2.141 . 0 0 "[ . 1]" 1
365 1 46 ASP HB2 1 47 ALA H . . 4.500 4.474 4.458 4.484 . 0 0 "[ . 1]" 1
366 1 46 ASP H 1 47 ALA H . . 4.400 4.468 4.453 4.492 0.092 10 0 "[ . 1]" 1
367 1 46 ASP HA 1 48 ASP H . . 4.000 3.917 3.884 3.961 . 0 0 "[ . 1]" 1
368 1 47 ALA H 1 47 ALA HA . . 2.800 2.819 2.811 2.825 0.025 4 0 "[ . 1]" 1
369 1 47 ALA H 1 47 ALA MB . . 3.000 2.199 2.154 2.236 . 0 0 "[ . 1]" 1
370 1 47 ALA HA 1 48 ASP H . . 3.500 3.537 3.532 3.543 0.043 10 0 "[ . 1]" 1
371 1 47 ALA MB 1 48 ASP H . . 3.000 2.542 2.504 2.563 . 0 0 "[ . 1]" 1
372 1 47 ALA H 1 48 ASP H . . 2.800 2.659 2.636 2.693 . 0 0 "[ . 1]" 1
373 1 48 ASP H 1 48 ASP HA . . 2.900 2.943 2.942 2.945 0.045 6 0 "[ . 1]" 1
374 1 48 ASP H 1 48 ASP HB2 . . 3.700 3.706 3.704 3.709 0.009 4 0 "[ . 1]" 1
375 1 48 ASP H 1 48 ASP HB3 . . 3.500 3.006 2.998 3.015 . 0 0 "[ . 1]" 1
376 1 48 ASP HA 1 49 GLY H . . 3.500 3.402 3.396 3.407 . 0 0 "[ . 1]" 1
377 1 49 GLY H 1 49 GLY HA2 . . 2.800 2.295 2.294 2.296 . 0 0 "[ . 1]" 1
378 1 49 GLY HA2 1 50 ASN H . . 3.000 2.913 2.912 2.916 . 0 0 "[ . 1]" 1
379 1 49 GLY HA2 1 51 GLY H . . 4.400 4.410 4.399 4.421 0.021 9 0 "[ . 1]" 1
380 1 49 GLY H 1 51 GLY H . . 5.900 5.946 5.931 5.956 0.056 9 0 "[ . 1]" 1
381 1 50 ASN H 1 50 ASN HA . . 2.900 2.894 2.891 2.898 . 0 0 "[ . 1]" 1
382 1 50 ASN H 1 50 ASN HB2 . . 3.600 3.625 3.622 3.628 0.028 4 0 "[ . 1]" 1
383 1 50 ASN H 1 50 ASN HB3 . . 3.000 2.744 2.728 2.760 . 0 0 "[ . 1]" 1
384 1 50 ASN HB2 1 51 GLY H . . 4.300 4.172 4.168 4.177 . 0 0 "[ . 1]" 1
385 1 50 ASN HB3 1 51 GLY H . . 4.600 4.605 4.601 4.609 0.009 5 0 "[ . 1]" 1
386 1 50 ASN H 1 51 GLY H . . 3.900 3.921 3.913 3.928 0.028 9 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 2.841 2.840 2.843 0.043 2 0 "[ . 1]" 1
389 1 51 GLY HA2 1 52 GLU H . . 3.500 3.552 3.549 3.554 0.054 1 0 "[ . 1]" 1
390 1 51 GLY HA3 1 52 GLU H . . 3.500 2.765 2.757 2.781 . 0 0 "[ . 1]" 1
391 1 51 GLY H 1 52 GLU H . . 3.400 3.404 3.382 3.416 0.016 1 0 "[ . 1]" 1
392 1 52 GLU H 1 52 GLU HA . . 2.900 2.900 2.896 2.902 0.002 8 0 "[ . 1]" 1
393 1 52 GLU H 1 52 GLU HB2 . . 3.900 3.856 3.852 3.863 . 0 0 "[ . 1]" 1
394 1 52 GLU H 1 52 GLU HB3 . . 3.500 3.557 3.549 3.576 0.076 4 0 "[ . 1]" 1
395 1 52 GLU H 1 52 GLU HG2 . . 4.400 4.053 4.042 4.067 . 0 0 "[ . 1]" 1
396 1 52 GLU HA 1 53 ILE H . . 3.000 2.420 2.411 2.427 . 0 0 "[ . 1]" 1
397 1 52 GLU HB3 1 53 ILE H . . 4.400 3.573 3.558 3.586 . 0 0 "[ . 1]" 1
398 1 53 ILE H 1 53 ILE HA . . 3.000 2.920 2.913 2.925 . 0 0 "[ . 1]" 1
399 1 53 ILE H 1 53 ILE HB . . 3.000 2.736 2.720 2.743 . 0 0 "[ . 1]" 1
400 1 53 ILE H 1 53 ILE MG . . 4.000 3.820 3.813 3.827 . 0 0 "[ . 1]" 1
401 1 53 ILE H 1 53 ILE MD . . 4.500 2.377 2.323 2.467 . 0 0 "[ . 1]" 1
402 1 53 ILE HA 1 54 ASP H . . 2.800 2.142 2.139 2.145 . 0 0 "[ . 1]" 1
403 1 53 ILE MG 1 54 ASP H . . 3.100 2.758 2.690 2.877 . 0 0 "[ . 1]" 1
404 1 54 ASP H 1 54 ASP HA . . 2.900 2.869 2.866 2.870 . 0 0 "[ . 1]" 1
405 1 54 ASP H 1 54 ASP HB2 . . 3.000 2.702 2.541 2.749 . 0 0 "[ . 1]" 1
406 1 54 ASP H 1 54 ASP HB3 . . 3.500 3.602 3.597 3.612 0.112 10 0 "[ . 1]" 1
407 1 54 ASP HA 1 55 GLN H . . 2.800 2.362 2.356 2.365 . 0 0 "[ . 1]" 1
408 1 54 ASP HB2 1 55 GLN H . . 3.800 3.470 3.419 3.633 . 0 0 "[ . 1]" 1
409 1 54 ASP HB3 1 55 GLN H . . 3.500 2.619 2.558 2.642 . 0 0 "[ . 1]" 1
410 1 55 GLN H 1 55 GLN HA . . 2.800 2.771 2.763 2.778 . 0 0 "[ . 1]" 1
411 1 55 GLN H 1 55 GLN HB2 . . 3.600 3.588 3.586 3.590 . 0 0 "[ . 1]" 1
412 1 55 GLN H 1 55 GLN HB3 . . 3.200 2.597 2.571 2.620 . 0 0 "[ . 1]" 1
413 1 55 GLN H 1 55 GLN HG2 . . 3.500 2.428 1.944 3.140 . 0 0 "[ . 1]" 1
414 1 55 GLN H 1 56 ASN H . . 2.800 2.813 2.790 2.840 0.040 1 0 "[ . 1]" 1
415 1 55 GLN H 1 57 GLU H . . 4.500 4.421 4.389 4.442 . 0 0 "[ . 1]" 1
416 1 55 GLN HA 1 58 PHE HB2 . . 3.500 3.317 3.255 3.386 . 0 0 "[ . 1]" 1
417 1 55 GLN HB2 1 58 PHE H . . 5.400 5.417 5.352 5.453 0.053 10 0 "[ . 1]" 1
418 1 56 ASN H 1 56 ASN HA . . 2.800 2.790 2.789 2.792 . 0 0 "[ . 1]" 1
419 1 56 ASN H 1 56 ASN HB2 . . 3.000 2.124 2.075 2.173 . 0 0 "[ . 1]" 1
420 1 56 ASN H 1 56 ASN HB3 . . 3.200 3.062 2.963 3.189 . 0 0 "[ . 1]" 1
421 1 56 ASN HA 1 57 GLU H . . 3.500 3.560 3.559 3.561 0.061 9 0 "[ . 1]" 1
422 1 56 ASN HB2 1 57 GLU H . . 3.500 3.324 3.179 3.434 . 0 0 "[ . 1]" 1
423 1 56 ASN HB3 1 57 GLU H . . 3.500 2.503 2.445 2.608 . 0 0 "[ . 1]" 1
424 1 56 ASN H 1 57 GLU H . . 2.800 2.810 2.802 2.815 0.015 7 0 "[ . 1]" 1
425 1 56 ASN HA 1 59 ALA MB . . 3.500 2.623 2.543 2.708 . 0 0 "[ . 1]" 1
426 1 57 GLU H 1 57 GLU HA . . 2.800 2.797 2.787 2.810 0.010 10 0 "[ . 1]" 1
427 1 57 GLU H 1 57 GLU HB2 . . 3.200 2.599 2.571 2.619 . 0 0 "[ . 1]" 1
428 1 57 GLU H 1 57 GLU HG2 . . 4.000 3.456 3.353 3.582 . 0 0 "[ . 1]" 1
429 1 57 GLU HA 1 58 PHE H . . 3.500 3.540 3.527 3.544 0.044 3 0 "[ . 1]" 1
430 1 57 GLU HB2 1 58 PHE H . . 3.500 2.557 2.528 2.638 . 0 0 "[ . 1]" 1
431 1 57 GLU H 1 58 PHE H . . 2.800 2.727 2.701 2.743 . 0 0 "[ . 1]" 1
432 1 57 GLU HA 1 60 LYS HB2 . . 3.700 3.061 2.901 3.202 . 0 0 "[ . 1]" 1
433 1 58 PHE H 1 58 PHE HA . . 2.800 2.815 2.805 2.822 0.022 4 0 "[ . 1]" 1
434 1 58 PHE H 1 58 PHE HB3 . . 3.000 2.754 2.712 2.807 . 0 0 "[ . 1]" 1
435 1 58 PHE HA 1 59 ALA H . . 3.500 3.540 3.533 3.548 0.048 8 0 "[ . 1]" 1
436 1 58 PHE HB2 1 59 ALA H . . 3.800 3.684 3.644 3.721 . 0 0 "[ . 1]" 1
437 1 58 PHE H 1 59 ALA H . . 2.800 2.679 2.647 2.727 . 0 0 "[ . 1]" 1
438 1 58 PHE HA 1 61 PHE HB2 . . 3.700 3.723 3.706 3.740 0.040 4 0 "[ . 1]" 1
439 1 59 ALA H 1 59 ALA HA . . 2.800 2.799 2.794 2.802 0.002 1 0 "[ . 1]" 1
440 1 59 ALA H 1 59 ALA MB . . 3.000 2.095 2.027 2.196 . 0 0 "[ . 1]" 1
441 1 59 ALA MB 1 60 LYS H . . 3.500 2.490 2.431 2.517 . 0 0 "[ . 1]" 1
442 1 59 ALA H 1 60 LYS H . . 2.800 2.805 2.799 2.812 0.012 10 0 "[ . 1]" 1
443 1 59 ALA HA 1 62 TYR H . . 3.400 3.447 3.408 3.483 0.083 4 0 "[ . 1]" 1
444 1 59 ALA MB 1 62 TYR H . . 4.500 4.532 4.518 4.551 0.051 4 0 "[ . 1]" 1
445 1 60 LYS H 1 60 LYS HA . . 2.800 2.822 2.810 2.831 0.031 4 0 "[ . 1]" 1
446 1 60 LYS H 1 60 LYS HB2 . . 3.000 2.328 2.113 2.548 . 0 0 "[ . 1]" 1
447 1 60 LYS H 1 60 LYS HG2 . . 4.100 3.129 2.112 4.104 0.004 7 0 "[ . 1]" 1
448 1 60 LYS H 1 60 LYS HD2 . . 4.100 3.710 2.257 4.090 . 0 0 "[ . 1]" 1
449 1 60 LYS HA 1 61 PHE H . . 3.400 3.463 3.455 3.478 0.078 8 0 "[ . 1]" 1
450 1 60 LYS HB2 1 61 PHE H . . 3.500 3.072 2.920 3.231 . 0 0 "[ . 1]" 1
451 1 60 LYS H 1 61 PHE H . . 2.800 2.587 2.562 2.625 . 0 0 "[ . 1]" 1
452 1 61 PHE H 1 61 PHE HA . . 2.900 2.875 2.864 2.883 . 0 0 "[ . 1]" 1
453 1 61 PHE H 1 61 PHE HB2 . . 3.000 2.971 2.908 3.013 0.013 5 0 "[ . 1]" 1
454 1 61 PHE H 1 62 TYR H . . 2.800 2.418 2.378 2.464 . 0 0 "[ . 1]" 1
455 1 62 TYR H 1 62 TYR HA . . 2.800 2.809 2.798 2.824 0.024 6 0 "[ . 1]" 1
456 1 62 TYR H 1 62 TYR HB2 . . 3.000 2.486 2.082 2.682 . 0 0 "[ . 1]" 1
457 1 63 GLY H 1 63 GLY HA2 . . 2.800 2.330 2.319 2.365 . 0 0 "[ . 1]" 1
458 1 63 GLY H 1 63 GLY HA3 . . 3.000 2.896 2.884 2.927 . 0 0 "[ . 1]" 1
459 1 63 GLY H 1 64 SER H . . 2.800 2.495 2.347 2.544 . 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 4.272 4.266 4.302 0.102 4 0 "[ . 1]" 1
462 1 64 SER H 1 64 SER HA . . 2.900 2.914 2.870 2.920 0.020 1 0 "[ . 1]" 1
463 1 64 SER H 1 64 SER HB2 . . 3.300 2.675 2.223 2.805 . 0 0 "[ . 1]" 1
464 1 64 SER H 1 64 SER HB3 . . 3.400 2.640 2.416 3.235 . 0 0 "[ . 1]" 1
465 1 64 SER HA 1 65 ILE H . . 3.000 2.947 2.579 3.003 0.003 10 0 "[ . 1]" 1
466 1 65 ILE H 1 65 ILE HA . . 2.900 2.916 2.915 2.917 0.017 5 0 "[ . 1]" 1
467 1 65 ILE H 1 65 ILE HB . . 3.000 2.679 2.619 2.740 . 0 0 "[ . 1]" 1
468 1 65 ILE H 1 65 ILE MG . . 4.000 2.999 2.151 3.815 . 0 0 "[ . 1]" 1
469 1 65 ILE H 1 66 GLN H . . 2.800 2.635 2.632 2.636 . 0 0 "[ . 1]" 1
470 1 65 ILE HA 1 66 GLN H . . 3.000 3.088 3.087 3.089 0.089 5 0 "[ . 1]" 1
471 1 66 GLN H 1 66 GLN HA . . 2.800 2.773 2.758 2.797 . 0 0 "[ . 1]" 1
472 1 66 GLN H 1 66 GLN HB2 . . 3.500 2.676 2.180 3.562 0.062 4 0 "[ . 1]" 1
473 1 66 GLN H 1 66 GLN HG2 . . 3.500 3.142 2.602 3.501 0.001 1 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 203
_Distance_constraint_stats_list.Viol_total 113.765
_Distance_constraint_stats_list.Viol_max 0.174
_Distance_constraint_stats_list.Viol_rms 0.0381
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0271
_Distance_constraint_stats_list.Viol_average_violations_only 0.0560
_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 0.975 0.110 8 0 "[ . 1]"
1 8 GLU 0.000 0.000 . 0 "[ . 1]"
1 9 ILE 0.975 0.110 8 0 "[ . 1]"
1 17 VAL 0.035 0.022 8 0 "[ . 1]"
1 19 TYR 1.860 0.174 2 0 "[ . 1]"
1 20 GLU 0.579 0.082 3 0 "[ . 1]"
1 21 GLU 0.303 0.068 9 0 "[ . 1]"
1 22 VAL 0.738 0.092 9 0 "[ . 1]"
1 23 LYS 3.003 0.174 2 0 "[ . 1]"
1 24 ALA 0.579 0.082 3 0 "[ . 1]"
1 25 PHE 0.303 0.068 9 0 "[ . 1]"
1 26 VAL 0.738 0.092 9 0 "[ . 1]"
1 27 SER 1.142 0.103 7 0 "[ . 1]"
1 34 ASN 1.216 0.154 10 0 "[ . 1]"
1 35 GLU 1.697 0.122 4 0 "[ . 1]"
1 36 GLN 0.040 0.012 9 0 "[ . 1]"
1 37 LEU 0.000 0.000 . 0 "[ . 1]"
1 38 LEU 1.216 0.154 10 0 "[ . 1]"
1 39 GLN 3.124 0.132 10 0 "[ . 1]"
1 40 LEU 0.156 0.036 3 0 "[ . 1]"
1 41 ILE 0.000 0.000 . 0 "[ . 1]"
1 42 PHE 0.000 0.000 . 0 "[ . 1]"
1 43 LYS 1.428 0.132 10 0 "[ . 1]"
1 44 SER 0.116 0.036 3 0 "[ . 1]"
1 45 ILE 0.000 0.000 . 0 "[ . 1]"
1 53 ILE 0.035 0.022 8 0 "[ . 1]"
1 55 GLN 0.017 0.017 4 0 "[ . 1]"
1 56 ASN 0.579 0.053 6 0 "[ . 1]"
1 57 GLU 0.594 0.090 2 0 "[ . 1]"
1 58 PHE 0.057 0.023 7 0 "[ . 1]"
1 59 ALA 0.017 0.017 4 0 "[ . 1]"
1 60 LYS 0.579 0.053 6 0 "[ . 1]"
1 61 PHE 0.594 0.090 2 0 "[ . 1]"
1 62 TYR 0.057 0.023 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 2.717 2.707 2.727 . 0 0 "[ . 1]" 2
2 1 4 ALA O 1 8 GLU H . . 2.000 1.914 1.867 1.930 . 0 0 "[ . 1]" 2
3 1 5 LEU O 1 9 ILE N . . 3.000 3.015 3.000 3.025 0.025 8 0 "[ . 1]" 2
4 1 5 LEU O 1 9 ILE H . . 2.000 2.082 2.052 2.110 0.110 8 0 "[ . 1]" 2
5 1 17 VAL N 1 53 ILE O . . 3.000 2.913 2.855 2.975 . 0 0 "[ . 1]" 2
6 1 17 VAL H 1 53 ILE O . . 2.000 1.962 1.909 2.022 0.022 8 0 "[ . 1]" 2
7 1 17 VAL O 1 53 ILE N . . 3.000 2.720 2.692 2.735 . 0 0 "[ . 1]" 2
8 1 17 VAL O 1 53 ILE H . . 2.000 1.751 1.720 1.773 . 0 0 "[ . 1]" 2
9 1 19 TYR O 1 23 LYS N . . 3.000 3.120 3.070 3.174 0.174 2 0 "[ . 1]" 2
10 1 19 TYR O 1 23 LYS H . . 2.100 2.165 2.093 2.247 0.147 7 0 "[ . 1]" 2
11 1 20 GLU O 1 24 ALA N . . 3.000 2.969 2.906 3.013 0.013 10 0 "[ . 1]" 2
12 1 20 GLU O 1 24 ALA H . . 2.000 2.055 2.026 2.082 0.082 3 0 "[ . 1]" 2
13 1 21 GLU O 1 25 PHE N . . 3.000 2.895 2.752 2.990 . 0 0 "[ . 1]" 2
14 1 21 GLU O 1 25 PHE H . . 2.000 1.977 1.820 2.068 0.068 9 0 "[ . 1]" 2
15 1 22 VAL O 1 26 VAL N . . 3.300 3.316 3.289 3.352 0.052 9 0 "[ . 1]" 2
16 1 22 VAL O 1 26 VAL H . . 2.300 2.357 2.332 2.392 0.092 9 0 "[ . 1]" 2
17 1 23 LYS O 1 27 SER N . . 3.000 3.059 2.995 3.103 0.103 7 0 "[ . 1]" 2
18 1 23 LYS O 1 27 SER H . . 2.200 2.255 2.212 2.298 0.098 2 0 "[ . 1]" 2
19 1 34 ASN O 1 38 LEU N . . 3.000 3.078 3.037 3.154 0.154 10 0 "[ . 1]" 2
20 1 34 ASN O 1 38 LEU H . . 2.200 2.243 2.221 2.307 0.107 10 0 "[ . 1]" 2
21 1 35 GLU O 1 39 GLN N . . 3.100 3.191 3.151 3.222 0.122 4 0 "[ . 1]" 2
22 1 35 GLU O 1 39 GLN H . . 2.200 2.279 2.246 2.298 0.098 8 0 "[ . 1]" 2
23 1 36 GLN O 1 40 LEU N . . 3.000 2.923 2.804 2.991 . 0 0 "[ . 1]" 2
24 1 36 GLN O 1 40 LEU H . . 2.000 1.946 1.825 2.012 0.012 9 0 "[ . 1]" 2
25 1 37 LEU O 1 41 ILE N . . 3.000 2.703 2.694 2.723 . 0 0 "[ . 1]" 2
26 1 37 LEU O 1 41 ILE H . . 2.000 1.778 1.766 1.789 . 0 0 "[ . 1]" 2
27 1 38 LEU O 1 42 PHE N . . 3.000 2.732 2.715 2.745 . 0 0 "[ . 1]" 2
28 1 38 LEU O 1 42 PHE H . . 2.000 1.944 1.925 1.966 . 0 0 "[ . 1]" 2
29 1 39 GLN O 1 43 LYS N . . 3.100 3.199 3.174 3.232 0.132 10 0 "[ . 1]" 2
30 1 39 GLN O 1 43 LYS H . . 2.200 2.244 2.220 2.276 0.076 10 0 "[ . 1]" 2
31 1 40 LEU O 1 44 SER N . . 3.000 2.867 2.746 2.921 . 0 0 "[ . 1]" 2
32 1 40 LEU O 1 44 SER H . . 2.000 1.993 1.861 2.036 0.036 3 0 "[ . 1]" 2
33 1 41 ILE O 1 45 ILE N . . 3.000 2.732 2.722 2.748 . 0 0 "[ . 1]" 2
34 1 41 ILE O 1 45 ILE H . . 2.000 1.769 1.762 1.783 . 0 0 "[ . 1]" 2
35 1 55 GLN O 1 59 ALA N . . 3.000 2.830 2.747 2.952 . 0 0 "[ . 1]" 2
36 1 55 GLN O 1 59 ALA H . . 2.000 1.894 1.798 2.017 0.017 4 0 "[ . 1]" 2
37 1 56 ASN O 1 60 LYS N . . 3.000 3.017 3.006 3.030 0.030 6 0 "[ . 1]" 2
38 1 56 ASN O 1 60 LYS H . . 2.000 2.041 2.029 2.053 0.053 6 0 "[ . 1]" 2
39 1 57 GLU O 1 61 PHE N . . 3.000 2.914 2.843 2.960 . 0 0 "[ . 1]" 2
40 1 57 GLU O 1 61 PHE H . . 2.100 2.159 2.123 2.190 0.090 2 0 "[ . 1]" 2
41 1 58 PHE O 1 62 TYR N . . 3.000 2.789 2.733 2.879 . 0 0 "[ . 1]" 2
42 1 58 PHE O 1 62 TYR H . . 2.000 1.952 1.900 2.023 0.023 7 0 "[ . 1]" 2
stop_
save_
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