NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
615749 |
2ncy   |
26040 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ncy
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 180
_Distance_constraint_stats_list.Viol_count 234
_Distance_constraint_stats_list.Viol_total 65.516
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0057
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0009
_Distance_constraint_stats_list.Viol_average_violations_only 0.0140
_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 GLY 0.046 0.005 19 0 "[ . 1 . 2]"
1 2 LEU 0.000 0.000 16 0 "[ . 1 . 2]"
1 3 ASN 0.060 0.007 14 0 "[ . 1 . 2]"
1 4 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 LEU 0.028 0.007 14 0 "[ . 1 . 2]"
1 6 LYS 0.014 0.006 12 0 "[ . 1 . 2]"
1 7 LYS 0.000 0.000 13 0 "[ . 1 . 2]"
1 8 VAL 0.170 0.036 19 0 "[ . 1 . 2]"
1 9 PHE 0.034 0.014 14 0 "[ . 1 . 2]"
1 10 GLN 0.034 0.014 14 0 "[ . 1 . 2]"
1 11 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 ILE 0.216 0.075 19 0 "[ . 1 . 2]"
1 13 HIS 0.203 0.075 19 0 "[ . 1 . 2]"
1 14 GLU 0.248 0.037 10 0 "[ . 1 . 2]"
1 15 ALA 0.088 0.020 18 0 "[ . 1 . 2]"
1 16 ILE 1.423 0.076 12 0 "[ . 1 . 2]"
1 17 LYS 1.269 0.076 12 0 "[ . 1 . 2]"
1 18 LEU 0.247 0.074 18 0 "[ . 1 . 2]"
1 19 ILE 0.393 0.089 15 0 "[ . 1 . 2]"
1 20 ASN 0.208 0.042 12 0 "[ . 1 . 2]"
1 21 ASN 0.267 0.060 15 0 "[ . 1 . 2]"
1 22 HIS 0.286 0.046 16 0 "[ . 1 . 2]"
1 23 VAL 0.849 0.089 15 0 "[ . 1 . 2]"
1 24 GLN 0.256 0.060 15 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY QA 1 2 LEU HA . . 4.600 4.101 3.961 4.140 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 2 LEU QB . . 4.530 4.223 3.875 4.319 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY HA2 1 3 ASN H . . 5.500 5.501 5.498 5.505 0.005 19 0 "[ . 1 . 2]" 1
4 1 1 GLY HA3 1 3 ASN H . . 5.500 5.501 5.499 5.505 0.005 19 0 "[ . 1 . 2]" 1
5 1 2 LEU H 1 2 LEU QB . . 3.670 2.247 2.212 2.266 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU H 1 2 LEU HG . . 4.580 4.523 4.501 4.555 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU H 1 3 ASN H . . 4.430 4.416 4.384 4.430 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU HA 1 2 LEU HG . . 3.350 3.189 3.173 3.210 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU HA 1 3 ASN HA . . 4.450 4.404 4.399 4.424 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU HA 1 3 ASN QB . . 4.760 4.295 4.055 4.569 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU QB 1 2 LEU MD2 . . 2.840 2.047 2.045 2.053 . 0 0 "[ . 1 . 2]" 1
12 1 2 LEU QB 1 2 LEU HG . . 2.790 2.316 2.314 2.318 . 0 0 "[ . 1 . 2]" 1
13 1 2 LEU QB 1 3 ASN H . . 4.130 3.871 3.863 3.907 . 0 0 "[ . 1 . 2]" 1
14 1 2 LEU QB 1 3 ASN HA . . 5.480 5.011 4.999 5.024 . 0 0 "[ . 1 . 2]" 1
15 1 2 LEU QB 1 4 ALA H . . 4.750 3.893 3.781 4.178 . 0 0 "[ . 1 . 2]" 1
16 1 2 LEU QB 1 5 LEU MD1 . . 3.340 1.920 1.875 2.082 . 0 0 "[ . 1 . 2]" 1
17 1 2 LEU QB 1 5 LEU HG . . 4.030 2.647 2.537 2.981 . 0 0 "[ . 1 . 2]" 1
18 1 2 LEU MD2 1 5 LEU MD1 . . 2.730 1.935 1.895 1.962 . 0 0 "[ . 1 . 2]" 1
19 1 2 LEU MD2 1 5 LEU HG . . 3.540 1.927 1.909 1.954 . 0 0 "[ . 1 . 2]" 1
20 1 2 LEU HG 1 3 ASN H . . 4.100 3.632 3.607 3.757 . 0 0 "[ . 1 . 2]" 1
21 1 2 LEU HG 1 3 ASN HA . . 5.190 4.961 4.922 5.011 . 0 0 "[ . 1 . 2]" 1
22 1 2 LEU HG 1 5 LEU H . . 3.930 2.029 1.950 2.074 . 0 0 "[ . 1 . 2]" 1
23 1 2 LEU HG 1 5 LEU HA . . 4.630 4.595 4.520 4.629 . 0 0 "[ . 1 . 2]" 1
24 1 2 LEU HG 1 5 LEU MD1 . . 3.710 3.647 3.575 3.710 0.000 16 0 "[ . 1 . 2]" 1
25 1 3 ASN H 1 3 ASN HB2 . . 4.070 2.481 2.184 3.577 . 0 0 "[ . 1 . 2]" 1
26 1 3 ASN H 1 3 ASN QB . . 3.330 2.391 2.130 2.640 . 0 0 "[ . 1 . 2]" 1
27 1 3 ASN H 1 3 ASN HB3 . . 4.070 3.460 2.719 3.593 . 0 0 "[ . 1 . 2]" 1
28 1 3 ASN H 1 4 ALA H . . 3.840 2.801 2.777 2.864 . 0 0 "[ . 1 . 2]" 1
29 1 3 ASN H 1 4 ALA MB . . 4.510 4.399 4.350 4.479 . 0 0 "[ . 1 . 2]" 1
30 1 3 ASN HA 1 5 LEU H . . 4.590 4.556 4.485 4.597 0.007 14 0 "[ . 1 . 2]" 1
31 1 3 ASN HA 1 5 LEU QB . . 5.500 5.162 5.079 5.208 . 0 0 "[ . 1 . 2]" 1
32 1 3 ASN HA 1 7 LYS QE . . 5.150 4.816 4.095 5.140 . 0 0 "[ . 1 . 2]" 1
33 1 3 ASN HA 1 7 LYS QG . . 4.280 3.741 3.647 3.868 . 0 0 "[ . 1 . 2]" 1
34 1 3 ASN QB 1 4 ALA H . . 4.030 2.689 2.486 3.187 . 0 0 "[ . 1 . 2]" 1
35 1 3 ASN QB 1 4 ALA HA . . 4.390 3.902 3.813 4.075 . 0 0 "[ . 1 . 2]" 1
36 1 4 ALA H 1 4 ALA MB . . 3.080 2.100 2.025 2.229 . 0 0 "[ . 1 . 2]" 1
37 1 4 ALA H 1 5 LEU H . . 3.890 2.723 2.668 2.886 . 0 0 "[ . 1 . 2]" 1
38 1 4 ALA H 1 5 LEU QB . . 5.330 4.566 4.510 4.698 . 0 0 "[ . 1 . 2]" 1
39 1 4 ALA H 1 5 LEU HG . . 5.240 4.920 4.829 5.239 . 0 0 "[ . 1 . 2]" 1
40 1 4 ALA HA 1 7 LYS QB . . 3.750 2.390 2.285 2.621 . 0 0 "[ . 1 . 2]" 1
41 1 4 ALA MB 1 5 LEU H . . 3.500 2.510 2.336 2.637 . 0 0 "[ . 1 . 2]" 1
42 1 5 LEU H 1 5 LEU QB . . 3.750 2.281 2.239 2.298 . 0 0 "[ . 1 . 2]" 1
43 1 5 LEU H 1 5 LEU MD1 . . 3.960 3.574 3.529 3.661 . 0 0 "[ . 1 . 2]" 1
44 1 5 LEU H 1 5 LEU HG . . 3.590 2.592 2.554 2.688 . 0 0 "[ . 1 . 2]" 1
45 1 5 LEU HA 1 5 LEU MD2 . . 3.140 2.145 2.014 2.285 . 0 0 "[ . 1 . 2]" 1
46 1 5 LEU HA 1 5 LEU HG . . 3.630 2.851 2.798 2.891 . 0 0 "[ . 1 . 2]" 1
47 1 5 LEU HA 1 6 LYS QD . . 4.970 4.822 4.520 4.976 0.006 12 0 "[ . 1 . 2]" 1
48 1 6 LYS H 1 6 LYS QD . . 4.600 2.632 2.137 3.123 . 0 0 "[ . 1 . 2]" 1
49 1 6 LYS H 1 7 LYS HA . . 5.350 5.094 5.071 5.152 . 0 0 "[ . 1 . 2]" 1
50 1 6 LYS H 1 7 LYS QG . . 4.740 4.540 4.224 4.716 . 0 0 "[ . 1 . 2]" 1
51 1 6 LYS HA 1 6 LYS QD . . 4.030 2.564 2.073 3.171 . 0 0 "[ . 1 . 2]" 1
52 1 6 LYS HA 1 6 LYS QG . . 3.270 2.595 2.202 3.069 . 0 0 "[ . 1 . 2]" 1
53 1 6 LYS QD 1 7 LYS H . . 4.990 4.478 4.226 4.742 . 0 0 "[ . 1 . 2]" 1
54 1 7 LYS H 1 7 LYS QD . . 4.530 4.323 4.144 4.530 . 0 0 "[ . 1 . 2]" 1
55 1 7 LYS H 1 7 LYS HG2 . . 4.600 3.251 2.666 3.955 . 0 0 "[ . 1 . 2]" 1
56 1 7 LYS H 1 7 LYS QG . . 3.980 2.876 2.583 3.062 . 0 0 "[ . 1 . 2]" 1
57 1 7 LYS H 1 7 LYS HG3 . . 4.600 3.548 2.866 3.921 . 0 0 "[ . 1 . 2]" 1
58 1 7 LYS HA 1 7 LYS QD . . 3.850 2.863 2.003 3.850 0.000 13 0 "[ . 1 . 2]" 1
59 1 7 LYS HA 1 7 LYS HG2 . . 3.900 2.485 2.168 2.670 . 0 0 "[ . 1 . 2]" 1
60 1 7 LYS HA 1 7 LYS QG . . 3.400 2.431 2.132 2.608 . 0 0 "[ . 1 . 2]" 1
61 1 7 LYS HA 1 7 LYS HG3 . . 3.900 3.456 2.983 3.743 . 0 0 "[ . 1 . 2]" 1
62 1 7 LYS HA 1 9 PHE H . . 4.920 4.308 4.131 4.365 . 0 0 "[ . 1 . 2]" 1
63 1 8 VAL H 1 8 VAL HB . . 3.730 3.679 3.650 3.700 . 0 0 "[ . 1 . 2]" 1
64 1 8 VAL H 1 9 PHE H . . 4.010 2.190 2.143 2.298 . 0 0 "[ . 1 . 2]" 1
65 1 8 VAL H 1 9 PHE HB2 . . 4.700 4.581 4.530 4.675 . 0 0 "[ . 1 . 2]" 1
66 1 8 VAL H 1 9 PHE QB . . 4.140 3.964 3.921 4.057 . 0 0 "[ . 1 . 2]" 1
67 1 8 VAL H 1 9 PHE HB3 . . 4.700 4.341 4.294 4.463 . 0 0 "[ . 1 . 2]" 1
68 1 8 VAL HA 1 8 VAL QG . . 2.750 2.297 2.173 2.367 . 0 0 "[ . 1 . 2]" 1
69 1 8 VAL HA 1 11 PRO QB . . 4.290 3.936 3.913 4.038 . 0 0 "[ . 1 . 2]" 1
70 1 8 VAL HA 1 11 PRO QG . . 3.400 1.958 1.932 2.061 . 0 0 "[ . 1 . 2]" 1
71 1 8 VAL HA 1 13 HIS H . . 4.800 4.457 4.170 4.807 0.007 17 0 "[ . 1 . 2]" 1
72 1 8 VAL HA 1 13 HIS QB . . 3.660 2.867 2.371 3.448 . 0 0 "[ . 1 . 2]" 1
73 1 8 VAL HA 1 13 HIS HD2 . . 4.520 4.062 2.820 4.523 0.003 16 0 "[ . 1 . 2]" 1
74 1 8 VAL HA 1 14 GLU H . . 4.390 4.225 3.863 4.426 0.036 19 0 "[ . 1 . 2]" 1
75 1 8 VAL HB 1 9 PHE H . . 4.500 4.010 3.936 4.058 . 0 0 "[ . 1 . 2]" 1
76 1 8 VAL HB 1 13 HIS H . . 5.500 4.721 4.285 5.177 . 0 0 "[ . 1 . 2]" 1
77 1 8 VAL HB 1 14 GLU H . . 4.280 3.179 2.921 3.361 . 0 0 "[ . 1 . 2]" 1
78 1 8 VAL HB 1 14 GLU HA . . 4.010 3.505 3.013 3.810 . 0 0 "[ . 1 . 2]" 1
79 1 8 VAL HB 1 14 GLU QB . . 4.440 3.420 2.302 4.454 0.014 10 0 "[ . 1 . 2]" 1
80 1 8 VAL HB 1 14 GLU QG . . 4.330 3.585 2.266 4.342 0.012 16 0 "[ . 1 . 2]" 1
81 1 8 VAL QG 1 9 PHE HA . . 4.080 3.252 3.152 3.357 . 0 0 "[ . 1 . 2]" 1
82 1 9 PHE H 1 9 PHE HB2 . . 3.840 2.651 2.643 2.686 . 0 0 "[ . 1 . 2]" 1
83 1 9 PHE H 1 9 PHE HB3 . . 3.840 2.414 2.386 2.422 . 0 0 "[ . 1 . 2]" 1
84 1 9 PHE H 1 10 GLN H . . 3.820 2.814 2.751 2.849 . 0 0 "[ . 1 . 2]" 1
85 1 9 PHE H 1 10 GLN QG . . 5.390 5.367 5.273 5.394 0.004 16 0 "[ . 1 . 2]" 1
86 1 9 PHE H 1 11 PRO QD . . 4.340 3.276 3.253 3.299 . 0 0 "[ . 1 . 2]" 1
87 1 9 PHE QE 1 10 GLN H . . 5.000 4.987 4.949 5.014 0.014 14 0 "[ . 1 . 2]" 1
88 1 9 PHE QE 1 10 GLN HA . . 3.960 3.884 3.858 3.924 . 0 0 "[ . 1 . 2]" 1
89 1 10 GLN H 1 11 PRO QD . . 4.070 2.163 2.151 2.171 . 0 0 "[ . 1 . 2]" 1
90 1 11 PRO QD 1 14 GLU H . . 5.320 4.946 4.524 5.227 . 0 0 "[ . 1 . 2]" 1
91 1 11 PRO QG 1 13 HIS H . . 4.490 2.934 2.735 3.214 . 0 0 "[ . 1 . 2]" 1
92 1 11 PRO QG 1 13 HIS HD2 . . 4.750 3.968 2.404 4.736 . 0 0 "[ . 1 . 2]" 1
93 1 11 PRO QG 1 14 GLU H . . 3.960 3.740 3.385 3.930 . 0 0 "[ . 1 . 2]" 1
94 1 12 ILE H 1 12 ILE MD . . 4.840 2.788 1.877 3.799 . 0 0 "[ . 1 . 2]" 1
95 1 12 ILE H 1 12 ILE MG . . 4.340 3.369 2.501 3.797 . 0 0 "[ . 1 . 2]" 1
96 1 12 ILE H 1 16 ILE MD . . 4.510 4.089 3.689 4.462 . 0 0 "[ . 1 . 2]" 1
97 1 12 ILE HA 1 12 ILE MD . . 4.330 3.365 2.096 4.130 . 0 0 "[ . 1 . 2]" 1
98 1 12 ILE HB 1 12 ILE MD . . 3.280 2.516 2.029 3.230 . 0 0 "[ . 1 . 2]" 1
99 1 12 ILE HB 1 16 ILE MD . . 3.090 2.639 1.981 3.071 . 0 0 "[ . 1 . 2]" 1
100 1 12 ILE MD 1 12 ILE MG . . 2.990 2.510 1.787 3.031 0.041 14 0 "[ . 1 . 2]" 1
101 1 12 ILE MD 1 13 HIS H . . 4.500 4.324 3.964 4.575 0.075 19 0 "[ . 1 . 2]" 1
102 1 13 HIS H 1 14 GLU QB . . 5.340 4.994 4.813 5.138 . 0 0 "[ . 1 . 2]" 1
103 1 13 HIS H 1 14 GLU QG . . 4.260 3.924 3.721 4.297 0.037 10 0 "[ . 1 . 2]" 1
104 1 13 HIS HA 1 13 HIS HD2 . . 4.880 4.575 4.086 4.880 . 0 0 "[ . 1 . 2]" 1
105 1 13 HIS QB 1 14 GLU H . . 4.230 2.561 2.420 2.710 . 0 0 "[ . 1 . 2]" 1
106 1 13 HIS HB2 1 14 GLU H . . 4.850 3.371 2.503 3.914 . 0 0 "[ . 1 . 2]" 1
107 1 13 HIS HB3 1 14 GLU H . . 4.850 2.893 2.452 3.686 . 0 0 "[ . 1 . 2]" 1
108 1 15 ALA HA 1 18 LEU QB . . 3.680 2.307 2.106 2.520 . 0 0 "[ . 1 . 2]" 1
109 1 15 ALA HA 1 18 LEU HG . . 4.030 3.949 3.643 4.050 0.020 18 0 "[ . 1 . 2]" 1
110 1 15 ALA HA 1 19 ILE H . . 4.770 3.765 3.552 4.055 . 0 0 "[ . 1 . 2]" 1
111 1 16 ILE H 1 16 ILE MG . . 3.840 3.751 3.698 3.760 . 0 0 "[ . 1 . 2]" 1
112 1 16 ILE H 1 17 LYS HA . . 5.500 5.485 5.410 5.533 0.033 6 0 "[ . 1 . 2]" 1
113 1 16 ILE H 1 18 LEU QB . . 4.520 4.419 4.253 4.594 0.074 18 0 "[ . 1 . 2]" 1
114 1 16 ILE H 1 19 ILE H . . 5.110 4.944 4.834 5.029 . 0 0 "[ . 1 . 2]" 1
115 1 16 ILE HA 1 16 ILE MD . . 3.850 3.745 2.853 3.860 0.010 6 0 "[ . 1 . 2]" 1
116 1 16 ILE HA 1 16 ILE MG . . 3.500 2.445 2.423 2.540 . 0 0 "[ . 1 . 2]" 1
117 1 16 ILE HA 1 17 LYS HA . . 5.010 4.772 4.750 4.792 . 0 0 "[ . 1 . 2]" 1
118 1 16 ILE HA 1 18 LEU QB . . 4.990 4.866 4.733 4.993 0.003 2 0 "[ . 1 . 2]" 1
119 1 16 ILE HA 1 19 ILE H . . 5.400 4.053 3.731 4.223 . 0 0 "[ . 1 . 2]" 1
120 1 16 ILE MG 1 17 LYS HA . . 2.970 3.010 2.920 3.046 0.076 12 0 "[ . 1 . 2]" 1
121 1 16 ILE MG 1 17 LYS QB . . 3.600 3.599 3.410 3.635 0.035 5 0 "[ . 1 . 2]" 1
122 1 16 ILE MG 1 20 ASN HA . . 5.150 5.023 4.857 5.158 0.008 15 0 "[ . 1 . 2]" 1
123 1 16 ILE MG 1 20 ASN QB . . 5.340 3.163 2.779 3.604 . 0 0 "[ . 1 . 2]" 1
124 1 17 LYS H 1 17 LYS QB . . 3.900 2.335 2.230 2.544 . 0 0 "[ . 1 . 2]" 1
125 1 17 LYS H 1 17 LYS QD . . 4.210 4.060 3.733 4.211 0.001 15 0 "[ . 1 . 2]" 1
126 1 17 LYS H 1 17 LYS QE . . 5.460 4.872 4.262 5.462 0.002 14 0 "[ . 1 . 2]" 1
127 1 17 LYS H 1 17 LYS QG . . 4.230 3.197 1.998 4.021 . 0 0 "[ . 1 . 2]" 1
128 1 17 LYS H 1 20 ASN QB . . 4.790 4.232 4.111 4.665 . 0 0 "[ . 1 . 2]" 1
129 1 17 LYS HA 1 17 LYS QD . . 4.060 3.767 3.597 4.040 . 0 0 "[ . 1 . 2]" 1
130 1 17 LYS HA 1 17 LYS QE . . 4.940 4.706 4.143 4.942 0.002 12 0 "[ . 1 . 2]" 1
131 1 17 LYS HA 1 17 LYS QG . . 3.870 2.904 2.450 3.429 . 0 0 "[ . 1 . 2]" 1
132 1 17 LYS HA 1 18 LEU HA . . 5.080 4.837 4.789 4.858 . 0 0 "[ . 1 . 2]" 1
133 1 17 LYS HA 1 20 ASN H . . 3.910 3.548 3.448 3.815 . 0 0 "[ . 1 . 2]" 1
134 1 17 LYS HA 1 20 ASN QB . . 4.220 2.110 1.984 2.304 . 0 0 "[ . 1 . 2]" 1
135 1 17 LYS HA 1 21 ASN H . . 4.140 3.863 3.636 4.040 . 0 0 "[ . 1 . 2]" 1
136 1 17 LYS HA 1 21 ASN QD . . 4.130 3.290 2.798 4.130 0.000 14 0 "[ . 1 . 2]" 1
137 1 17 LYS QB 1 18 LEU H . . 5.000 3.040 2.562 3.510 . 0 0 "[ . 1 . 2]" 1
138 1 17 LYS QD 1 18 LEU H . . 3.870 2.965 2.476 3.318 . 0 0 "[ . 1 . 2]" 1
139 1 17 LYS QD 1 18 LEU HA . . 3.970 2.892 2.563 3.612 . 0 0 "[ . 1 . 2]" 1
140 1 17 LYS QG 1 18 LEU HA . . 4.160 4.034 3.585 4.161 0.001 3 0 "[ . 1 . 2]" 1
141 1 18 LEU H 1 18 LEU QD . . 4.210 3.586 3.407 3.752 . 0 0 "[ . 1 . 2]" 1
142 1 18 LEU QB 1 19 ILE H . . 4.050 2.185 1.989 2.444 . 0 0 "[ . 1 . 2]" 1
143 1 18 LEU QD 1 19 ILE HA . . 4.540 3.404 2.348 4.554 0.014 6 0 "[ . 1 . 2]" 1
144 1 19 ILE HA 1 22 HIS H . . 4.040 3.211 3.098 3.519 . 0 0 "[ . 1 . 2]" 1
145 1 19 ILE HA 1 22 HIS HD2 . . 4.240 4.136 3.808 4.243 0.003 13 0 "[ . 1 . 2]" 1
146 1 19 ILE HA 1 23 VAL H . . 5.330 3.654 3.484 3.984 . 0 0 "[ . 1 . 2]" 1
147 1 19 ILE HA 1 23 VAL HA . . 5.500 5.407 4.992 5.589 0.089 15 0 "[ . 1 . 2]" 1
148 1 20 ASN H 1 23 VAL QG . . 4.930 4.554 4.147 4.818 . 0 0 "[ . 1 . 2]" 1
149 1 20 ASN HA 1 23 VAL H . . 4.370 3.914 3.759 4.145 . 0 0 "[ . 1 . 2]" 1
150 1 20 ASN HA 1 23 VAL QG . . 4.940 2.754 2.407 2.934 . 0 0 "[ . 1 . 2]" 1
151 1 20 ASN QB 1 21 ASN H . . 3.530 2.534 1.969 2.709 . 0 0 "[ . 1 . 2]" 1
152 1 20 ASN QB 1 21 ASN QD . . 3.420 2.808 2.289 3.460 0.040 16 0 "[ . 1 . 2]" 1
153 1 20 ASN QB 1 22 HIS H . . 5.260 4.401 4.150 4.606 . 0 0 "[ . 1 . 2]" 1
154 1 20 ASN QB 1 23 VAL QG . . 4.340 4.255 4.034 4.382 0.042 12 0 "[ . 1 . 2]" 1
155 1 21 ASN H 1 21 ASN QB . . 3.410 2.311 2.183 2.634 . 0 0 "[ . 1 . 2]" 1
156 1 21 ASN H 1 21 ASN QD . . 4.330 2.418 1.942 3.106 . 0 0 "[ . 1 . 2]" 1
157 1 21 ASN H 1 22 HIS H . . 5.120 2.349 2.315 2.633 . 0 0 "[ . 1 . 2]" 1
158 1 21 ASN H 1 23 VAL QG . . 4.770 4.476 4.270 4.822 0.052 16 0 "[ . 1 . 2]" 1
159 1 21 ASN HA 1 21 ASN QD . . 4.220 2.995 2.079 3.965 . 0 0 "[ . 1 . 2]" 1
160 1 21 ASN QB 1 24 GLN QE . . 4.070 3.910 3.377 4.130 0.060 15 0 "[ . 1 . 2]" 1
161 1 21 ASN HB2 1 24 GLN QE . . 4.900 4.720 3.631 4.930 0.030 13 0 "[ . 1 . 2]" 1
162 1 21 ASN HB3 1 24 GLN QE . . 4.900 4.189 3.705 4.485 . 0 0 "[ . 1 . 2]" 1
163 1 22 HIS H 1 22 HIS HB3 . . 3.830 2.474 2.320 2.617 . 0 0 "[ . 1 . 2]" 1
164 1 22 HIS H 1 23 VAL H . . 3.940 2.490 2.316 2.685 . 0 0 "[ . 1 . 2]" 1
165 1 22 HIS H 1 23 VAL HB . . 5.030 4.707 4.473 4.957 . 0 0 "[ . 1 . 2]" 1
166 1 22 HIS H 1 24 GLN QE . . 4.520 4.477 4.176 4.556 0.036 15 0 "[ . 1 . 2]" 1
167 1 22 HIS HA 1 22 HIS HD2 . . 4.540 4.236 3.990 4.417 . 0 0 "[ . 1 . 2]" 1
168 1 22 HIS HA 1 23 VAL HA . . 5.000 4.853 4.809 4.872 . 0 0 "[ . 1 . 2]" 1
169 1 22 HIS HA 1 23 VAL QG . . 5.110 4.724 4.617 4.873 . 0 0 "[ . 1 . 2]" 1
170 1 22 HIS HB3 1 22 HIS HD2 . . 3.340 2.839 2.763 2.936 . 0 0 "[ . 1 . 2]" 1
171 1 22 HIS HB3 1 23 VAL QG . . 5.110 4.146 3.463 4.562 . 0 0 "[ . 1 . 2]" 1
172 1 22 HIS HD2 1 23 VAL HA . . 4.150 3.237 2.760 3.586 . 0 0 "[ . 1 . 2]" 1
173 1 22 HIS HD2 1 23 VAL HB . . 5.040 4.929 4.352 5.086 0.046 16 0 "[ . 1 . 2]" 1
174 1 22 HIS HD2 1 23 VAL QG . . 4.690 4.081 2.821 4.696 0.006 13 0 "[ . 1 . 2]" 1
175 1 23 VAL H 1 23 VAL QG . . 3.910 2.318 2.248 2.348 . 0 0 "[ . 1 . 2]" 1
176 1 23 VAL HA 1 23 VAL MG1 . . 3.450 2.951 2.374 3.191 . 0 0 "[ . 1 . 2]" 1
177 1 23 VAL HA 1 23 VAL QG . . 2.990 2.179 2.045 2.271 . 0 0 "[ . 1 . 2]" 1
178 1 23 VAL HA 1 23 VAL MG2 . . 3.450 2.271 2.208 2.325 . 0 0 "[ . 1 . 2]" 1
179 1 23 VAL HB 1 24 GLN QE . . 4.870 4.530 3.463 4.887 0.017 13 0 "[ . 1 . 2]" 1
180 1 24 GLN HA 1 24 GLN QE . . 4.330 3.899 3.153 4.354 0.024 17 0 "[ . 1 . 2]" 1
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