NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
653803 |
6vla   |
30717 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6vla
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 204
_Distance_constraint_stats_list.Viol_count 224
_Distance_constraint_stats_list.Viol_total 198.383
_Distance_constraint_stats_list.Viol_max 0.801
_Distance_constraint_stats_list.Viol_rms 0.0481
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0097
_Distance_constraint_stats_list.Viol_average_violations_only 0.0886
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 LEU 1.657 0.320 8 0 "[ . 1]"
1 2 MET 1.989 0.801 3 1 "[ + . 1]"
1 3 GLY 0.000 0.000 . 0 "[ . 1]"
1 4 LEU 0.933 0.070 3 0 "[ . 1]"
1 5 PHE 2.243 0.801 3 1 "[ + . 1]"
1 6 ASN 1.049 0.152 1 0 "[ . 1]"
1 7 ARG 3.993 0.656 8 1 "[ . + 1]"
1 8 ILE 0.671 0.053 7 0 "[ . 1]"
1 9 ILE 1.291 0.127 10 0 "[ . 1]"
1 10 ARG 2.618 0.553 10 1 "[ . +]"
1 11 LYS 0.131 0.027 8 0 "[ . 1]"
1 12 VAL 1.444 0.077 1 0 "[ . 1]"
1 13 VAL 1.636 0.088 2 0 "[ . 1]"
1 14 LYS 1.307 0.088 2 0 "[ . 1]"
1 15 LEU 0.680 0.077 1 0 "[ . 1]"
1 16 PHE 1.728 0.105 10 0 "[ . 1]"
1 17 ASN 3.890 0.337 4 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 1 LEU HA 1 1 LEU HB2 2.900 . 3.800 2.908 2.474 3.025 . 0 0 "[ . 1]" 1
2 1 1 LEU HA 1 1 LEU HB3 2.700 . 3.400 2.619 2.474 3.020 . 0 0 "[ . 1]" 1
3 1 1 LEU HA 1 1 LEU HG 2.400 . 3.100 2.890 2.450 3.147 0.047 2 0 "[ . 1]" 1
4 1 1 LEU HB3 1 1 LEU HG 2.100 . 2.700 2.772 2.466 3.020 0.320 8 0 "[ . 1]" 1
5 1 2 MET HA 1 2 MET HB3 2.400 . 3.100 2.503 2.449 2.605 . 0 0 "[ . 1]" 1
6 1 2 MET HA 1 2 MET HG2 2.900 . 4.000 3.364 2.478 3.850 . 0 0 "[ . 1]" 1
7 1 2 MET HA 1 2 MET HG3 2.900 . 3.900 3.442 2.449 3.749 . 0 0 "[ . 1]" 1
8 1 2 MET HA 1 5 PHE HB2 2.700 . 3.600 3.372 2.832 4.401 0.801 3 1 "[ + . 1]" 1
9 1 2 MET HB3 1 2 MET HG2 2.300 . 3.000 2.533 2.344 3.008 0.008 3 0 "[ . 1]" 1
10 1 2 MET HB3 1 2 MET HG3 2.300 . 3.000 2.841 2.443 3.009 0.009 2 0 "[ . 1]" 1
11 1 2 MET HB3 1 5 PHE QB 3.000 . 4.100 3.674 2.046 4.585 0.485 6 0 "[ . 1]" 1
12 1 3 GLY HA2 1 4 LEU H 3.600 . 5.200 3.498 3.459 3.535 . 0 0 "[ . 1]" 1
13 1 4 LEU H 1 4 LEU HA 3.000 . 4.100 2.838 2.777 2.909 . 0 0 "[ . 1]" 1
14 1 4 LEU H 1 4 LEU MD2 2.900 . 3.900 3.429 3.387 3.540 . 0 0 "[ . 1]" 1
15 1 4 LEU H 1 4 LEU HG 2.700 . 3.600 1.778 1.740 1.916 0.060 1 0 "[ . 1]" 1
16 1 4 LEU HA 1 4 LEU HB3 2.700 . 3.600 2.318 2.303 2.334 . 0 0 "[ . 1]" 1
17 1 4 LEU HA 1 4 LEU MD2 2.200 . 2.800 2.790 2.746 2.870 0.070 3 0 "[ . 1]" 1
18 1 4 LEU HA 1 4 LEU HG 2.300 . 3.000 3.006 2.896 3.043 0.043 2 0 "[ . 1]" 1
19 1 4 LEU HA 1 7 ARG HD2 2.700 . 3.600 3.444 3.138 3.621 0.021 7 0 "[ . 1]" 1
20 1 4 LEU HB3 1 4 LEU MD2 2.400 . 3.100 2.129 2.071 2.149 . 0 0 "[ . 1]" 1
21 1 4 LEU HB3 1 4 LEU HG 2.700 . 3.300 2.918 2.874 2.936 . 0 0 "[ . 1]" 1
22 1 4 LEU MD1 1 5 PHE QB 2.700 . 3.600 3.626 3.546 3.652 0.052 2 0 "[ . 1]" 1
23 1 4 LEU MD2 1 4 LEU HG 2.100 . 2.600 2.125 2.115 2.129 . 0 0 "[ . 1]" 1
24 1 4 LEU HG 1 5 PHE H 2.900 . 3.900 3.661 3.560 3.763 . 0 0 "[ . 1]" 1
25 1 5 PHE H 1 5 PHE HB2 2.600 . 3.500 2.298 2.227 2.619 . 0 0 "[ . 1]" 1
26 1 5 PHE HA 1 5 PHE QB 2.600 . 3.400 2.410 2.220 2.453 . 0 0 "[ . 1]" 1
27 1 5 PHE HA 1 5 PHE QD 2.400 . 3.100 2.615 2.315 2.954 . 0 0 "[ . 1]" 1
28 1 5 PHE HA 1 6 ASN H 3.200 . 4.500 3.558 3.539 3.575 . 0 0 "[ . 1]" 1
29 1 5 PHE HA 1 7 ARG H 3.400 . 4.900 4.270 4.034 4.583 . 0 0 "[ . 1]" 1
30 1 5 PHE HA 1 8 ILE H 3.100 . 4.300 3.251 2.947 3.658 . 0 0 "[ . 1]" 1
31 1 5 PHE HA 1 8 ILE HB 2.800 . 3.800 2.517 2.187 2.929 . 0 0 "[ . 1]" 1
32 1 5 PHE HA 1 9 ILE H 3.300 . 4.700 4.238 4.120 4.429 . 0 0 "[ . 1]" 1
33 1 5 PHE QB 1 5 PHE QD 2.400 . 3.100 2.128 2.123 2.134 . 0 0 "[ . 1]" 1
34 1 5 PHE QB 1 9 ILE MD 3.000 . 4.100 3.960 3.923 3.989 . 0 0 "[ . 1]" 1
35 1 5 PHE HB3 1 6 ASN H 2.600 . 3.500 2.529 2.312 2.749 . 0 0 "[ . 1]" 1
36 1 6 ASN H 1 6 ASN HA 2.800 . 3.800 2.796 2.761 2.812 . 0 0 "[ . 1]" 1
37 1 6 ASN H 1 6 ASN HB2 2.800 . 3.800 2.485 2.439 2.518 . 0 0 "[ . 1]" 1
38 1 6 ASN H 1 6 ASN HB3 2.800 . 3.800 3.619 3.605 3.650 . 0 0 "[ . 1]" 1
39 1 6 ASN H 1 7 ARG H 3.100 . 4.300 2.720 2.643 2.887 . 0 0 "[ . 1]" 1
40 1 6 ASN H 1 8 ILE H 3.600 . 5.200 4.029 3.868 4.281 . 0 0 "[ . 1]" 1
41 1 6 ASN HA 1 6 ASN HB2 2.600 . 3.400 3.019 3.013 3.024 . 0 0 "[ . 1]" 1
42 1 6 ASN HA 1 6 ASN HB3 2.500 . 3.300 2.521 2.499 2.549 . 0 0 "[ . 1]" 1
43 1 6 ASN HA 1 7 ARG H 3.000 . 4.100 3.519 3.499 3.562 . 0 0 "[ . 1]" 1
44 1 6 ASN HA 1 8 ILE H 3.600 . 5.300 4.278 4.188 4.430 . 0 0 "[ . 1]" 1
45 1 6 ASN HA 1 9 ILE H 3.100 . 4.300 3.323 3.149 3.557 . 0 0 "[ . 1]" 1
46 1 6 ASN HA 1 9 ILE MD 3.400 . 3.600 3.554 3.438 3.604 0.004 3 0 "[ . 1]" 1
47 1 6 ASN HA 1 9 ILE HG12 3.300 . 4.700 2.090 1.997 2.301 . 0 0 "[ . 1]" 1
48 1 6 ASN HB2 1 7 ARG H 2.900 . 4.000 2.655 2.537 2.757 . 0 0 "[ . 1]" 1
49 1 6 ASN HB2 1 7 ARG HA 3.000 . 4.200 4.304 4.283 4.352 0.152 1 0 "[ . 1]" 1
50 1 6 ASN HB3 1 7 ARG H 2.900 . 4.000 3.588 3.521 3.691 . 0 0 "[ . 1]" 1
51 1 6 ASN HB3 1 7 ARG HA 3.100 . 4.300 4.227 4.061 4.268 . 0 0 "[ . 1]" 1
52 1 7 ARG H 1 7 ARG HA 2.700 . 3.600 2.822 2.809 2.841 . 0 0 "[ . 1]" 1
53 1 7 ARG H 1 7 ARG QD 2.700 . 3.600 3.703 3.639 3.748 0.148 2 0 "[ . 1]" 1
54 1 7 ARG H 1 8 ILE H 3.000 . 3.800 2.479 2.404 2.546 . 0 0 "[ . 1]" 1
55 1 7 ARG HA 1 7 ARG QB 2.400 . 3.000 2.235 2.167 2.256 . 0 0 "[ . 1]" 1
56 1 7 ARG HA 1 7 ARG HB3 2.600 . 3.400 2.932 2.430 2.998 . 0 0 "[ . 1]" 1
57 1 7 ARG HA 1 7 ARG QD 2.700 . 3.600 3.652 3.637 3.683 0.083 8 0 "[ . 1]" 1
58 1 7 ARG HA 1 7 ARG HG2 2.700 . 3.600 2.933 2.742 4.210 0.610 8 1 "[ . + 1]" 1
59 1 7 ARG HA 1 8 ILE H 3.100 . 4.300 3.491 3.439 3.509 . 0 0 "[ . 1]" 1
60 1 7 ARG HA 1 9 ILE H 3.600 . 5.200 4.144 3.968 4.287 . 0 0 "[ . 1]" 1
61 1 7 ARG HA 1 11 LYS H 3.200 . 4.500 4.373 4.170 4.517 0.017 5 0 "[ . 1]" 1
62 1 7 ARG HB3 1 7 ARG QD 2.300 . 2.800 2.310 2.145 3.456 0.656 8 1 "[ . + 1]" 1
63 1 7 ARG QD 1 7 ARG HG2 2.400 . 3.000 2.338 2.278 2.400 . 0 0 "[ . 1]" 1
64 1 7 ARG HD2 1 7 ARG HG3 2.300 . 3.000 2.448 2.372 2.533 . 0 0 "[ . 1]" 1
65 1 7 ARG HD3 1 8 ILE H 3.200 . 4.500 2.750 2.622 2.870 . 0 0 "[ . 1]" 1
66 1 7 ARG HD3 1 11 LYS QB 2.500 . 3.300 3.301 3.239 3.327 0.027 8 0 "[ . 1]" 1
67 1 7 ARG QG 1 8 ILE H 3.300 . 4.600 3.807 2.523 3.995 . 0 0 "[ . 1]" 1
68 1 8 ILE H 1 8 ILE HA 2.700 . 3.600 2.828 2.816 2.840 . 0 0 "[ . 1]" 1
69 1 8 ILE H 1 8 ILE HB 2.700 . 3.600 2.488 2.417 2.537 . 0 0 "[ . 1]" 1
70 1 8 ILE H 1 9 ILE H 2.900 . 3.900 2.605 2.564 2.652 . 0 0 "[ . 1]" 1
71 1 8 ILE HA 1 8 ILE HB 2.500 . 3.000 3.023 3.020 3.027 0.027 3 0 "[ . 1]" 1
72 1 8 ILE HA 1 8 ILE MG 2.100 . 2.600 2.457 2.418 2.512 . 0 0 "[ . 1]" 1
73 1 8 ILE HA 1 9 ILE H 3.100 . 4.300 3.527 3.498 3.544 . 0 0 "[ . 1]" 1
74 1 8 ILE HA 1 11 LYS H 2.900 . 3.900 3.109 2.974 3.225 . 0 0 "[ . 1]" 1
75 1 8 ILE HB 1 8 ILE MG 2.100 . 2.600 2.130 2.128 2.133 . 0 0 "[ . 1]" 1
76 1 8 ILE HB 1 9 ILE H 2.800 . 3.800 2.775 2.648 2.927 . 0 0 "[ . 1]" 1
77 1 8 ILE HB 1 9 ILE MD 3.100 . 4.300 3.335 3.141 3.536 . 0 0 "[ . 1]" 1
78 1 8 ILE MG 1 12 VAL HB 2.800 . 3.600 3.644 3.635 3.653 0.053 7 0 "[ . 1]" 1
79 1 9 ILE H 1 9 ILE HA 2.800 . 3.800 2.790 2.770 2.820 . 0 0 "[ . 1]" 1
80 1 9 ILE H 1 9 ILE HB 2.500 . 3.300 2.738 2.657 2.804 . 0 0 "[ . 1]" 1
81 1 9 ILE H 1 9 ILE MD 2.900 . 3.900 2.755 2.578 2.929 . 0 0 "[ . 1]" 1
82 1 9 ILE H 1 9 ILE HG12 2.800 . 3.800 1.941 1.891 1.989 . 0 0 "[ . 1]" 1
83 1 9 ILE H 1 9 ILE HG13 2.700 . 3.600 3.522 3.486 3.552 . 0 0 "[ . 1]" 1
84 1 9 ILE H 1 10 ARG H 2.900 . 3.800 2.728 2.551 2.817 . 0 0 "[ . 1]" 1
85 1 9 ILE H 1 10 ARG QD 3.200 . 4.500 4.426 3.923 4.529 0.029 10 0 "[ . 1]" 1
86 1 9 ILE H 1 11 LYS H 3.500 . 4.700 3.866 3.795 3.968 . 0 0 "[ . 1]" 1
87 1 9 ILE HA 1 9 ILE HB 2.600 . 3.300 3.016 3.010 3.021 . 0 0 "[ . 1]" 1
88 1 9 ILE HA 1 9 ILE MD 2.500 . 3.300 2.116 2.049 2.178 . 0 0 "[ . 1]" 1
89 1 9 ILE HA 1 9 ILE HG12 2.800 . 3.600 3.274 3.195 3.354 . 0 0 "[ . 1]" 1
90 1 9 ILE HA 1 9 ILE MG 2.200 . 2.800 2.328 2.290 2.362 . 0 0 "[ . 1]" 1
91 1 9 ILE HA 1 10 ARG H 3.000 . 4.100 3.524 3.482 3.545 . 0 0 "[ . 1]" 1
92 1 9 ILE HA 1 11 LYS H 3.100 . 4.300 4.297 4.272 4.310 0.010 5 0 "[ . 1]" 1
93 1 9 ILE HA 1 12 VAL H 2.900 . 3.900 3.668 3.560 3.769 . 0 0 "[ . 1]" 1
94 1 9 ILE HB 1 9 ILE MD 2.400 . 3.100 3.223 3.220 3.227 0.127 10 0 "[ . 1]" 1
95 1 9 ILE HB 1 9 ILE HG12 2.300 . 3.000 2.417 2.393 2.432 . 0 0 "[ . 1]" 1
96 1 9 ILE HB 1 9 ILE HG13 2.500 . 3.100 2.475 2.461 2.498 . 0 0 "[ . 1]" 1
97 1 9 ILE HB 1 9 ILE MG 1.900 . 2.400 2.123 2.121 2.125 . 0 0 "[ . 1]" 1
98 1 9 ILE MD 1 9 ILE HG12 2.300 . 3.000 2.107 2.104 2.109 . 0 0 "[ . 1]" 1
99 1 9 ILE MD 1 9 ILE HG13 2.200 . 2.800 2.112 2.111 2.114 . 0 0 "[ . 1]" 1
100 1 9 ILE MD 1 9 ILE MG 2.000 . 2.500 2.050 2.028 2.139 . 0 0 "[ . 1]" 1
101 1 9 ILE MD 1 12 VAL HB 3.300 . 4.600 4.388 4.255 4.595 . 0 0 "[ . 1]" 1
102 1 9 ILE MG 1 13 VAL HB 2.900 . 3.800 3.542 3.325 3.692 . 0 0 "[ . 1]" 1
103 1 10 ARG H 1 10 ARG HA 2.700 . 3.600 2.862 2.820 2.896 . 0 0 "[ . 1]" 1
104 1 10 ARG H 1 10 ARG QD 3.100 . 3.600 2.513 2.203 2.819 . 0 0 "[ . 1]" 1
105 1 10 ARG HA 1 10 ARG QB 2.300 . 2.800 2.381 2.213 2.509 . 0 0 "[ . 1]" 1
106 1 10 ARG HA 1 10 ARG QD 3.000 . 3.800 2.226 1.903 2.626 . 0 0 "[ . 1]" 1
107 1 10 ARG HA 1 10 ARG HG3 2.600 . 3.400 3.174 2.250 3.953 0.553 10 1 "[ . +]" 1
108 1 10 ARG HA 1 11 LYS H 2.900 . 4.000 3.458 3.419 3.492 . 0 0 "[ . 1]" 1
109 1 10 ARG HA 1 12 VAL H 3.400 . 4.900 4.189 4.082 4.344 . 0 0 "[ . 1]" 1
110 1 10 ARG HA 1 12 VAL HB 3.600 . 5.200 5.252 5.228 5.274 0.074 9 0 "[ . 1]" 1
111 1 10 ARG HA 1 13 VAL H 2.900 . 4.000 2.981 2.836 3.143 . 0 0 "[ . 1]" 1
112 1 10 ARG HA 1 13 VAL HB 2.700 . 3.600 2.035 1.794 2.260 0.006 6 0 "[ . 1]" 1
113 1 10 ARG HA 1 13 VAL MG1 2.500 . 3.300 2.479 2.225 2.725 . 0 0 "[ . 1]" 1
114 1 10 ARG HA 1 13 VAL MG2 2.700 . 3.600 3.430 3.247 3.623 0.023 9 0 "[ . 1]" 1
115 1 10 ARG HA 1 14 LYS QG 3.500 . 5.000 4.445 4.202 4.707 . 0 0 "[ . 1]" 1
116 1 10 ARG QB 1 10 ARG QD 2.100 . 2.700 2.425 2.294 2.518 . 0 0 "[ . 1]" 1
117 1 10 ARG QB 1 10 ARG HG3 2.100 . 2.600 2.230 2.157 2.396 . 0 0 "[ . 1]" 1
118 1 10 ARG QD 1 10 ARG HG3 2.300 . 3.000 2.329 2.146 2.432 . 0 0 "[ . 1]" 1
119 1 10 ARG QD 1 13 VAL HB 2.900 . 4.000 3.394 2.633 3.995 . 0 0 "[ . 1]" 1
120 1 11 LYS H 1 11 LYS HA 2.300 . 3.000 2.851 2.834 2.866 . 0 0 "[ . 1]" 1
121 1 11 LYS H 1 11 LYS HB3 2.500 . 3.300 2.519 2.449 2.644 . 0 0 "[ . 1]" 1
122 1 11 LYS H 1 12 VAL H 2.800 . 3.600 2.476 2.409 2.562 . 0 0 "[ . 1]" 1
123 1 11 LYS HA 1 11 LYS HB3 2.500 . 3.100 3.028 3.025 3.031 . 0 0 "[ . 1]" 1
124 1 11 LYS HA 1 12 VAL H 3.000 . 4.100 3.503 3.476 3.519 . 0 0 "[ . 1]" 1
125 1 11 LYS HA 1 13 VAL H 3.100 . 4.300 4.146 4.089 4.215 . 0 0 "[ . 1]" 1
126 1 12 VAL H 1 12 VAL HA 2.600 . 3.500 2.873 2.849 2.894 . 0 0 "[ . 1]" 1
127 1 12 VAL H 1 12 VAL HB 2.600 . 3.500 2.432 2.394 2.464 . 0 0 "[ . 1]" 1
128 1 12 VAL H 1 12 VAL MG2 2.300 . 3.000 2.309 2.242 2.369 . 0 0 "[ . 1]" 1
129 1 12 VAL H 1 13 VAL H 2.900 . 3.800 2.431 2.354 2.529 . 0 0 "[ . 1]" 1
130 1 12 VAL HA 1 12 VAL HB 2.700 . 3.300 3.023 3.021 3.026 . 0 0 "[ . 1]" 1
131 1 12 VAL HA 1 12 VAL MG1 2.000 . 2.500 2.446 2.433 2.466 . 0 0 "[ . 1]" 1
132 1 12 VAL HA 1 12 VAL MG2 2.000 . 2.500 2.344 2.326 2.358 . 0 0 "[ . 1]" 1
133 1 12 VAL HA 1 15 LEU H 2.700 . 3.600 3.129 3.015 3.298 . 0 0 "[ . 1]" 1
134 1 12 VAL HB 1 12 VAL MG1 2.200 . 2.800 2.136 2.133 2.140 . 0 0 "[ . 1]" 1
135 1 12 VAL HB 1 12 VAL MG2 2.100 . 2.700 2.132 2.129 2.134 . 0 0 "[ . 1]" 1
136 1 12 VAL HB 1 13 VAL H 2.800 . 3.800 3.032 2.927 3.137 . 0 0 "[ . 1]" 1
137 1 12 VAL MG1 1 15 LEU H 2.800 . 3.800 3.849 3.821 3.877 0.077 1 0 "[ . 1]" 1
138 1 12 VAL MG1 1 16 PHE H 3.000 . 4.200 3.602 3.455 3.776 . 0 0 "[ . 1]" 1
139 1 13 VAL H 1 13 VAL HA 2.600 . 3.400 2.827 2.823 2.834 . 0 0 "[ . 1]" 1
140 1 13 VAL H 1 13 VAL HB 2.500 . 3.300 2.111 2.095 2.141 . 0 0 "[ . 1]" 1
141 1 13 VAL H 1 13 VAL MG1 2.300 . 2.900 2.947 2.911 2.984 0.084 8 0 "[ . 1]" 1
142 1 13 VAL H 1 14 LYS H 2.800 . 3.600 2.367 2.342 2.384 . 0 0 "[ . 1]" 1
143 1 13 VAL H 1 14 LYS QB 3.000 . 4.100 4.170 4.156 4.188 0.088 2 0 "[ . 1]" 1
144 1 13 VAL H 1 15 LEU H 3.200 . 4.300 4.105 4.023 4.305 0.005 6 0 "[ . 1]" 1
145 1 13 VAL HA 1 13 VAL HB 2.600 . 3.100 2.755 2.738 2.771 . 0 0 "[ . 1]" 1
146 1 13 VAL HA 1 13 VAL MG2 2.000 . 2.500 2.128 2.123 2.133 . 0 0 "[ . 1]" 1
147 1 13 VAL HA 1 14 LYS H 2.800 . 3.800 3.384 3.374 3.400 . 0 0 "[ . 1]" 1
148 1 13 VAL HA 1 16 PHE H 2.900 . 4.000 2.942 2.856 2.991 . 0 0 "[ . 1]" 1
149 1 13 VAL HA 1 16 PHE HB2 2.900 . 3.900 2.451 2.126 2.601 . 0 0 "[ . 1]" 1
150 1 13 VAL HA 1 16 PHE HB3 2.800 . 3.800 2.101 1.927 2.254 . 0 0 "[ . 1]" 1
151 1 13 VAL HA 1 17 ASN H 3.100 . 4.300 3.592 3.386 3.751 . 0 0 "[ . 1]" 1
152 1 13 VAL HA 1 17 ASN HD22 3.600 . 5.200 4.561 4.312 5.132 . 0 0 "[ . 1]" 1
153 1 13 VAL HB 1 13 VAL MG1 2.100 . 2.700 2.121 2.118 2.123 . 0 0 "[ . 1]" 1
154 1 13 VAL HB 1 13 VAL MG2 2.200 . 2.800 2.107 2.104 2.110 . 0 0 "[ . 1]" 1
155 1 13 VAL HB 1 14 LYS H 2.700 . 3.600 3.518 3.461 3.581 . 0 0 "[ . 1]" 1
156 1 13 VAL HB 1 16 PHE H 3.600 . 5.300 5.344 5.313 5.369 0.069 7 0 "[ . 1]" 1
157 1 13 VAL MG1 1 14 LYS H 2.600 . 3.400 2.567 2.532 2.617 . 0 0 "[ . 1]" 1
158 1 13 VAL MG1 1 14 LYS HA 2.700 . 3.600 3.138 3.079 3.234 . 0 0 "[ . 1]" 1
159 1 13 VAL MG1 1 17 ASN H 3.400 . 4.800 3.962 3.861 4.063 . 0 0 "[ . 1]" 1
160 1 13 VAL MG2 1 17 ASN H 3.100 . 4.300 3.942 3.755 4.124 . 0 0 "[ . 1]" 1
161 1 13 VAL MG2 1 17 ASN HD22 2.900 . 3.900 2.799 2.282 3.619 . 0 0 "[ . 1]" 1
162 1 14 LYS H 1 14 LYS HA 2.600 . 3.500 2.800 2.735 2.820 . 0 0 "[ . 1]" 1
163 1 14 LYS H 1 14 LYS QB 2.300 . 3.000 2.215 2.181 2.292 . 0 0 "[ . 1]" 1
164 1 14 LYS H 1 14 LYS QD 2.800 . 3.800 3.593 3.416 3.668 . 0 0 "[ . 1]" 1
165 1 14 LYS H 1 14 LYS QG 2.800 . 3.800 2.375 2.098 2.497 . 0 0 "[ . 1]" 1
166 1 14 LYS H 1 15 LEU H 2.600 . 3.400 2.667 2.596 2.867 . 0 0 "[ . 1]" 1
167 1 14 LYS H 1 15 LEU HG 3.100 . 4.300 4.234 4.152 4.282 . 0 0 "[ . 1]" 1
168 1 14 LYS H 1 16 PHE HB2 3.500 . 5.000 5.038 4.876 5.087 0.087 4 0 "[ . 1]" 1
169 1 14 LYS HA 1 14 LYS QB 2.100 . 2.600 2.429 2.394 2.443 . 0 0 "[ . 1]" 1
170 1 14 LYS HA 1 14 LYS QD 2.200 . 2.800 1.905 1.817 2.029 . 0 0 "[ . 1]" 1
171 1 14 LYS HA 1 14 LYS QE 3.000 . 3.900 2.764 2.234 3.181 . 0 0 "[ . 1]" 1
172 1 14 LYS HA 1 14 LYS QG 2.400 . 3.100 2.851 2.813 2.912 . 0 0 "[ . 1]" 1
173 1 14 LYS HA 1 17 ASN H 2.800 . 3.800 3.782 3.718 3.824 0.024 2 0 "[ . 1]" 1
174 1 14 LYS QB 1 14 LYS QD 2.300 . 3.000 2.697 2.180 2.866 . 0 0 "[ . 1]" 1
175 1 14 LYS QB 1 14 LYS QE 3.000 . 3.900 2.298 2.002 3.450 . 0 0 "[ . 1]" 1
176 1 14 LYS QB 1 14 LYS QG 2.300 . 3.000 1.984 1.939 1.996 . 0 0 "[ . 1]" 1
177 1 14 LYS QD 1 14 LYS QG 2.000 . 2.500 2.011 1.996 2.053 . 0 0 "[ . 1]" 1
178 1 14 LYS QE 1 14 LYS QG 2.800 . 3.600 2.515 1.866 2.762 0.034 2 0 "[ . 1]" 1
179 1 15 LEU H 1 15 LEU HA 2.400 . 3.100 2.908 2.895 2.917 . 0 0 "[ . 1]" 1
180 1 15 LEU H 1 15 LEU HB3 2.100 . 2.700 2.719 2.705 2.729 0.029 8 0 "[ . 1]" 1
181 1 15 LEU H 1 15 LEU HG 2.500 . 3.300 2.115 2.000 2.156 . 0 0 "[ . 1]" 1
182 1 15 LEU HA 1 15 LEU HB3 2.400 . 3.100 2.446 2.418 2.459 . 0 0 "[ . 1]" 1
183 1 15 LEU HA 1 16 PHE H 2.800 . 3.800 3.389 3.368 3.409 . 0 0 "[ . 1]" 1
184 1 15 LEU HB3 1 15 LEU HG 2.200 . 2.800 2.629 2.613 2.647 . 0 0 "[ . 1]" 1
185 1 15 LEU HG 1 16 PHE H 2.800 . 3.800 2.707 2.610 2.797 . 0 0 "[ . 1]" 1
186 1 15 LEU HG 1 16 PHE HA 3.400 . 4.900 4.362 4.261 4.524 . 0 0 "[ . 1]" 1
187 1 16 PHE H 1 16 PHE HA 2.600 . 3.400 2.862 2.837 2.892 . 0 0 "[ . 1]" 1
188 1 16 PHE H 1 16 PHE HB2 2.500 . 3.300 2.438 2.348 2.507 . 0 0 "[ . 1]" 1
189 1 16 PHE H 1 16 PHE HB3 2.600 . 3.400 2.612 2.496 2.708 . 0 0 "[ . 1]" 1
190 1 16 PHE HA 1 16 PHE HB2 2.400 . 3.100 2.543 2.476 2.592 . 0 0 "[ . 1]" 1
191 1 16 PHE HA 1 16 PHE HB3 2.400 . 3.100 3.018 3.011 3.023 . 0 0 "[ . 1]" 1
192 1 16 PHE HA 1 16 PHE QD 2.400 . 3.100 2.659 2.015 2.916 . 0 0 "[ . 1]" 1
193 1 16 PHE HA 1 17 ASN H 2.700 . 3.600 3.536 3.506 3.550 . 0 0 "[ . 1]" 1
194 1 16 PHE HB2 1 17 ASN H 2.700 . 3.600 3.675 3.656 3.705 0.105 10 0 "[ . 1]" 1
195 1 16 PHE HB3 1 17 ASN H 2.700 . 3.600 2.466 2.332 2.641 . 0 0 "[ . 1]" 1
196 1 17 ASN H 1 17 ASN HA 2.400 . 3.100 2.904 2.850 2.937 . 0 0 "[ . 1]" 1
197 1 17 ASN H 1 17 ASN HB3 2.500 . 3.300 3.603 3.571 3.637 0.337 4 0 "[ . 1]" 1
198 1 17 ASN H 1 17 ASN HD22 3.500 . 4.900 3.930 3.760 4.089 . 0 0 "[ . 1]" 1
199 1 17 ASN HA 1 17 ASN HB2 2.400 . 3.100 3.016 2.995 3.028 . 0 0 "[ . 1]" 1
200 1 17 ASN HA 1 17 ASN HB3 2.400 . 3.100 2.560 2.463 2.592 . 0 0 "[ . 1]" 1
201 1 17 ASN HA 1 17 ASN HD21 2.900 . 3.900 2.453 1.918 3.574 . 0 0 "[ . 1]" 1
202 1 17 ASN HA 1 17 ASN HD22 3.600 . 5.200 3.627 3.533 4.040 . 0 0 "[ . 1]" 1
203 1 17 ASN HB2 1 17 ASN HD22 2.900 . 4.000 3.790 3.480 4.067 0.067 2 0 "[ . 1]" 1
204 1 17 ASN HB3 1 17 ASN HD22 3.000 . 4.100 4.031 3.789 4.069 . 0 0 "[ . 1]" 1
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