NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
623515 |
5nz9   |
34138 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5nz9
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 191
_Distance_constraint_stats_list.Viol_count 464
_Distance_constraint_stats_list.Viol_total 319.185
_Distance_constraint_stats_list.Viol_max 0.209
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0344
_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 2 LYS 0.189 0.089 17 0 "[ . 1 . 2]"
1 3 ARG 1.311 0.132 13 0 "[ . 1 . 2]"
1 4 ILE 0.867 0.132 13 0 "[ . 1 . 2]"
1 5 GLY 0.170 0.038 20 0 "[ . 1 . 2]"
1 6 VAL 0.247 0.025 11 0 "[ . 1 . 2]"
1 7 ARG 0.216 0.019 5 0 "[ . 1 . 2]"
1 8 LEU 1.256 0.091 11 0 "[ . 1 . 2]"
1 9 PRO 1.743 0.206 18 0 "[ . 1 . 2]"
1 10 GLY 1.232 0.206 18 0 "[ . 1 . 2]"
1 11 HIS 2.378 0.155 11 0 "[ . 1 . 2]"
1 12 GLN 1.500 0.176 19 0 "[ . 1 . 2]"
1 13 LYS 0.420 0.176 19 0 "[ . 1 . 2]"
1 14 ARG 1.350 0.140 16 0 "[ . 1 . 2]"
1 15 ILE 1.162 0.140 16 0 "[ . 1 . 2]"
1 16 ALA 0.051 0.051 9 0 "[ . 1 . 2]"
1 17 TYR 1.403 0.065 16 0 "[ . 1 . 2]"
1 18 SER 2.562 0.150 12 0 "[ . 1 . 2]"
1 19 LEU 2.086 0.150 12 0 "[ . 1 . 2]"
1 20 LEU 0.723 0.049 9 0 "[ . 1 . 2]"
1 21 GLY 0.236 0.041 9 0 "[ . 1 . 2]"
1 22 LEU 2.734 0.122 9 0 "[ . 1 . 2]"
1 23 LYS 1.851 0.122 9 0 "[ . 1 . 2]"
1 24 ASP 1.522 0.063 9 0 "[ . 1 . 2]"
1 25 GLN 0.584 0.045 6 0 "[ . 1 . 2]"
1 26 VAL 1.109 0.209 8 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 2 LYS H 1 3 ARG H . . 3.390 2.658 1.891 3.278 . 0 0 "[ . 1 . 2]" 1
2 1 2 LYS HA 1 3 ARG H . . 3.420 2.908 2.316 3.509 0.089 17 0 "[ . 1 . 2]" 1
3 1 3 ARG H 1 3 ARG HB2 . . 3.610 2.487 2.264 3.086 . 0 0 "[ . 1 . 2]" 1
4 1 3 ARG H 1 3 ARG HB3 . . 3.610 3.189 2.723 3.728 0.118 18 0 "[ . 1 . 2]" 1
5 1 3 ARG H 1 3 ARG HG2 . . 5.070 4.182 3.761 4.427 . 0 0 "[ . 1 . 2]" 1
6 1 3 ARG H 1 3 ARG QG . . 4.410 3.837 2.525 4.063 . 0 0 "[ . 1 . 2]" 1
7 1 3 ARG H 1 3 ARG HG3 . . 5.070 4.541 2.566 4.916 . 0 0 "[ . 1 . 2]" 1
8 1 3 ARG H 1 4 ILE H . . 3.420 2.603 2.381 3.548 0.128 20 0 "[ . 1 . 2]" 1
9 1 3 ARG HA 1 4 ILE H . . 3.050 3.036 2.193 3.182 0.132 13 0 "[ . 1 . 2]" 1
10 1 3 ARG QB 1 4 ILE H . . 3.970 3.642 3.580 3.766 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG QD 1 4 ILE MD . . 7.400 4.487 3.446 5.420 . 0 0 "[ . 1 . 2]" 1
12 1 3 ARG QD 1 4 ILE MG . . 7.400 5.444 5.127 5.558 . 0 0 "[ . 1 . 2]" 1
13 1 4 ILE H 1 4 ILE HB . . 3.170 2.854 2.588 3.203 0.033 1 0 "[ . 1 . 2]" 1
14 1 4 ILE H 1 4 ILE QG . . 4.450 3.311 2.215 4.070 . 0 0 "[ . 1 . 2]" 1
15 1 4 ILE H 1 5 GLY H . . 3.920 2.968 1.892 3.929 0.009 1 0 "[ . 1 . 2]" 1
16 1 4 ILE HA 1 4 ILE MD . . 4.750 2.815 2.007 3.868 . 0 0 "[ . 1 . 2]" 1
17 1 4 ILE HA 1 5 GLY H . . 3.450 2.846 2.184 3.488 0.038 20 0 "[ . 1 . 2]" 1
18 1 5 GLY H 1 6 VAL H . . 3.700 3.408 1.897 3.700 0.000 17 0 "[ . 1 . 2]" 1
19 1 5 GLY HA2 1 6 VAL H . . 3.330 2.473 2.138 3.329 . 0 0 "[ . 1 . 2]" 1
20 1 5 GLY HA2 1 6 VAL QG . . 7.600 3.969 3.556 4.732 . 0 0 "[ . 1 . 2]" 1
21 1 5 GLY HA3 1 6 VAL H . . 3.330 3.130 2.137 3.355 0.025 11 0 "[ . 1 . 2]" 1
22 1 5 GLY HA3 1 6 VAL QG . . 7.600 4.379 3.912 4.761 . 0 0 "[ . 1 . 2]" 1
23 1 6 VAL H 1 6 VAL HB . . 3.210 2.779 2.620 2.996 . 0 0 "[ . 1 . 2]" 1
24 1 6 VAL H 1 7 ARG H . . 3.610 2.419 1.894 3.495 . 0 0 "[ . 1 . 2]" 1
25 1 6 VAL HA 1 7 ARG H . . 3.420 3.145 2.369 3.439 0.019 5 0 "[ . 1 . 2]" 1
26 1 6 VAL QG 1 7 ARG H . . 6.670 3.063 2.139 3.566 . 0 0 "[ . 1 . 2]" 1
27 1 6 VAL QG 1 7 ARG HA . . 7.600 3.616 3.276 4.031 . 0 0 "[ . 1 . 2]" 1
28 1 7 ARG H 1 7 ARG HB2 . . 3.670 2.928 2.346 3.676 0.006 11 0 "[ . 1 . 2]" 1
29 1 7 ARG H 1 7 ARG QB . . 3.180 2.537 2.317 2.783 . 0 0 "[ . 1 . 2]" 1
30 1 7 ARG H 1 7 ARG HB3 . . 3.670 3.317 2.767 3.667 . 0 0 "[ . 1 . 2]" 1
31 1 7 ARG H 1 7 ARG HG2 . . 4.380 3.136 1.952 4.243 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 7 ARG QG . . 3.830 2.712 1.940 3.412 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG H 1 7 ARG HG3 . . 4.380 3.229 2.514 4.218 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 8 LEU H . . 3.210 2.964 2.554 3.217 0.007 18 0 "[ . 1 . 2]" 1
35 1 7 ARG HA 1 7 ARG HG2 . . 3.950 2.929 2.201 3.942 . 0 0 "[ . 1 . 2]" 1
36 1 7 ARG HA 1 7 ARG HG3 . . 3.950 3.459 2.828 3.852 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG HA 1 8 LEU H . . 3.210 2.793 2.566 3.080 . 0 0 "[ . 1 . 2]" 1
38 1 8 LEU H 1 8 LEU HB2 . . 3.520 2.642 2.181 3.563 0.043 16 0 "[ . 1 . 2]" 1
39 1 8 LEU H 1 8 LEU QB . . 3.040 2.443 2.160 2.686 . 0 0 "[ . 1 . 2]" 1
40 1 8 LEU H 1 8 LEU HB3 . . 3.520 3.401 2.269 3.611 0.091 11 0 "[ . 1 . 2]" 1
41 1 8 LEU H 1 8 LEU HG . . 3.950 2.981 1.954 3.973 0.023 7 0 "[ . 1 . 2]" 1
42 1 8 LEU H 1 9 PRO QD . . 5.350 4.353 4.328 4.371 . 0 0 "[ . 1 . 2]" 1
43 1 8 LEU HA 1 9 PRO HD2 . . 3.610 2.456 2.395 2.524 . 0 0 "[ . 1 . 2]" 1
44 1 8 LEU HA 1 9 PRO QD . . 3.070 2.124 2.088 2.166 . 0 0 "[ . 1 . 2]" 1
45 1 8 LEU HA 1 9 PRO HD3 . . 3.610 2.325 2.298 2.357 . 0 0 "[ . 1 . 2]" 1
46 1 8 LEU QB 1 9 PRO QD . . 3.540 1.949 1.933 2.013 . 0 0 "[ . 1 . 2]" 1
47 1 8 LEU HB2 1 9 PRO HD2 . . 4.600 3.228 1.963 3.589 . 0 0 "[ . 1 . 2]" 1
48 1 8 LEU HB2 1 9 PRO HD3 . . 4.600 4.394 3.366 4.672 0.072 9 0 "[ . 1 . 2]" 1
49 1 8 LEU HB3 1 9 PRO HD2 . . 4.600 2.151 1.962 3.530 . 0 0 "[ . 1 . 2]" 1
50 1 8 LEU HB3 1 9 PRO HD3 . . 4.600 3.510 3.360 4.481 . 0 0 "[ . 1 . 2]" 1
51 1 8 LEU QD 1 9 PRO HA . . 7.600 5.258 4.181 5.580 . 0 0 "[ . 1 . 2]" 1
52 1 8 LEU QD 1 9 PRO HD2 . . 7.190 2.780 1.914 3.474 . 0 0 "[ . 1 . 2]" 1
53 1 8 LEU QD 1 9 PRO QD . . 6.320 2.698 1.864 3.368 . 0 0 "[ . 1 . 2]" 1
54 1 8 LEU QD 1 9 PRO HD3 . . 7.190 3.715 2.560 4.525 . 0 0 "[ . 1 . 2]" 1
55 1 9 PRO HA 1 10 GLY H . . 3.300 2.654 2.211 3.506 0.206 18 0 "[ . 1 . 2]" 1
56 1 9 PRO HB2 1 10 GLY H . . 4.140 2.738 2.074 3.471 . 0 0 "[ . 1 . 2]" 1
57 1 9 PRO HB3 1 10 GLY H . . 4.140 3.597 3.211 4.223 0.083 16 0 "[ . 1 . 2]" 1
58 1 9 PRO HG2 1 10 GLY H . . 5.500 3.990 2.507 4.815 . 0 0 "[ . 1 . 2]" 1
59 1 9 PRO HG3 1 10 GLY H . . 5.500 4.827 3.984 5.488 . 0 0 "[ . 1 . 2]" 1
60 1 10 GLY H 1 11 HIS H . . 3.700 2.981 1.897 3.699 . 0 0 "[ . 1 . 2]" 1
61 1 10 GLY HA2 1 11 HIS H . . 3.390 2.741 2.140 3.401 0.011 3 0 "[ . 1 . 2]" 1
62 1 10 GLY HA3 1 11 HIS H . . 3.390 3.210 2.136 3.420 0.030 18 0 "[ . 1 . 2]" 1
63 1 11 HIS H 1 11 HIS HA . . 2.930 2.898 2.759 2.948 0.018 18 0 "[ . 1 . 2]" 1
64 1 11 HIS H 1 11 HIS HB2 . . 3.480 2.734 2.087 3.635 0.155 11 0 "[ . 1 . 2]" 1
65 1 11 HIS H 1 11 HIS HB3 . . 3.480 3.134 2.650 3.454 . 0 0 "[ . 1 . 2]" 1
66 1 11 HIS H 1 12 GLN H . . 3.830 2.311 1.911 2.889 . 0 0 "[ . 1 . 2]" 1
67 1 11 HIS HA 1 11 HIS HB2 . . 3.020 2.736 2.536 2.959 . 0 0 "[ . 1 . 2]" 1
68 1 11 HIS HA 1 11 HIS HB3 . . 3.020 2.678 2.352 2.982 . 0 0 "[ . 1 . 2]" 1
69 1 11 HIS HA 1 12 GLN H . . 3.420 3.479 3.385 3.562 0.142 7 0 "[ . 1 . 2]" 1
70 1 11 HIS HA 1 14 ARG H . . 4.170 3.724 3.053 4.162 . 0 0 "[ . 1 . 2]" 1
71 1 11 HIS HA 1 14 ARG QB . . 4.950 3.379 2.676 4.179 . 0 0 "[ . 1 . 2]" 1
72 1 11 HIS QB 1 12 GLN H . . 3.470 3.078 2.993 3.201 . 0 0 "[ . 1 . 2]" 1
73 1 11 HIS HB2 1 12 GLN H . . 3.980 3.450 3.250 3.829 . 0 0 "[ . 1 . 2]" 1
74 1 11 HIS HB3 1 12 GLN H . . 3.980 3.565 3.125 3.904 . 0 0 "[ . 1 . 2]" 1
75 1 12 GLN H 1 12 GLN HB2 . . 3.890 2.256 2.062 3.589 . 0 0 "[ . 1 . 2]" 1
76 1 12 GLN H 1 12 GLN HB3 . . 3.890 3.284 2.590 3.526 . 0 0 "[ . 1 . 2]" 1
77 1 12 GLN H 1 13 LYS H . . 3.550 2.426 2.068 2.822 . 0 0 "[ . 1 . 2]" 1
78 1 12 GLN HA 1 13 LYS H . . 3.480 3.476 3.462 3.552 0.072 19 0 "[ . 1 . 2]" 1
79 1 12 GLN HA 1 15 ILE H . . 3.730 3.547 3.230 3.730 . 0 0 "[ . 1 . 2]" 1
80 1 12 GLN HA 1 15 ILE HB . . 4.140 3.321 2.782 3.621 . 0 0 "[ . 1 . 2]" 1
81 1 12 GLN HB2 1 13 LYS H . . 3.700 3.301 3.004 3.708 0.008 18 0 "[ . 1 . 2]" 1
82 1 12 GLN HB3 1 13 LYS H . . 3.700 3.390 2.833 3.876 0.176 19 0 "[ . 1 . 2]" 1
83 1 12 GLN QG 1 13 LYS H . . 6.380 4.374 1.965 4.649 . 0 0 "[ . 1 . 2]" 1
84 1 13 LYS H 1 13 LYS HG2 . . 4.720 3.336 1.955 4.390 . 0 0 "[ . 1 . 2]" 1
85 1 13 LYS H 1 13 LYS QG . . 3.930 2.834 1.936 3.575 . 0 0 "[ . 1 . 2]" 1
86 1 13 LYS H 1 13 LYS HG3 . . 4.720 3.244 1.965 4.330 . 0 0 "[ . 1 . 2]" 1
87 1 13 LYS H 1 14 ARG H . . 3.390 2.621 2.478 2.754 . 0 0 "[ . 1 . 2]" 1
88 1 13 LYS HA 1 16 ALA H . . 3.640 3.251 3.113 3.584 . 0 0 "[ . 1 . 2]" 1
89 1 13 LYS HA 1 16 ALA MB . . 5.460 2.774 2.468 3.225 . 0 0 "[ . 1 . 2]" 1
90 1 13 LYS HA 1 17 TYR H . . 4.170 4.163 4.026 4.181 0.011 10 0 "[ . 1 . 2]" 1
91 1 13 LYS HA 1 17 TYR QB . . 6.010 4.449 3.949 4.897 . 0 0 "[ . 1 . 2]" 1
92 1 13 LYS QG 1 14 ARG H . . 5.340 3.989 1.942 4.550 . 0 0 "[ . 1 . 2]" 1
93 1 14 ARG HA 1 15 ILE H . . 3.390 3.439 3.418 3.530 0.140 16 0 "[ . 1 . 2]" 1
94 1 14 ARG HA 1 17 TYR H . . 3.700 3.719 3.701 3.765 0.065 16 0 "[ . 1 . 2]" 1
95 1 14 ARG HA 1 17 TYR QB . . 5.300 2.947 2.600 3.125 . 0 0 "[ . 1 . 2]" 1
96 1 14 ARG HA 1 17 TYR QD . . 7.630 4.476 3.139 5.083 . 0 0 "[ . 1 . 2]" 1
97 1 14 ARG HA 1 18 SER H . . 4.380 4.139 4.079 4.262 . 0 0 "[ . 1 . 2]" 1
98 1 14 ARG HE 1 15 ILE MD . . 6.150 4.242 2.221 5.123 . 0 0 "[ . 1 . 2]" 1
99 1 14 ARG HE 1 15 ILE QG . . 5.340 3.575 2.717 4.491 . 0 0 "[ . 1 . 2]" 1
100 1 14 ARG HE 1 15 ILE MG . . 6.520 4.854 4.282 5.370 . 0 0 "[ . 1 . 2]" 1
101 1 15 ILE H 1 15 ILE HB . . 3.610 2.500 2.479 2.506 . 0 0 "[ . 1 . 2]" 1
102 1 15 ILE H 1 15 ILE MD . . 5.780 3.260 2.022 3.699 . 0 0 "[ . 1 . 2]" 1
103 1 15 ILE H 1 15 ILE HG12 . . 5.500 3.451 2.369 4.030 . 0 0 "[ . 1 . 2]" 1
104 1 15 ILE H 1 15 ILE QG . . 4.830 2.435 2.202 3.049 . 0 0 "[ . 1 . 2]" 1
105 1 15 ILE H 1 15 ILE HG13 . . 5.500 2.819 2.223 3.800 . 0 0 "[ . 1 . 2]" 1
106 1 15 ILE H 1 16 ALA H . . 3.390 2.418 2.313 2.733 . 0 0 "[ . 1 . 2]" 1
107 1 15 ILE HA 1 15 ILE HG12 . . 4.230 2.893 2.549 3.477 . 0 0 "[ . 1 . 2]" 1
108 1 15 ILE HA 1 15 ILE HG13 . . 4.230 2.973 2.314 3.721 . 0 0 "[ . 1 . 2]" 1
109 1 15 ILE HA 1 18 SER H . . 3.830 3.261 3.231 3.350 . 0 0 "[ . 1 . 2]" 1
110 1 15 ILE HA 1 19 LEU H . . 4.070 4.079 4.071 4.095 0.025 9 0 "[ . 1 . 2]" 1
111 1 15 ILE HB 1 16 ALA H . . 3.270 2.517 2.163 2.997 . 0 0 "[ . 1 . 2]" 1
112 1 15 ILE QG 1 16 ALA H . . 5.340 4.036 3.898 4.476 . 0 0 "[ . 1 . 2]" 1
113 1 15 ILE MG 1 16 ALA H . . 6.050 3.390 3.071 3.717 . 0 0 "[ . 1 . 2]" 1
114 1 15 ILE MG 1 16 ALA HA . . 5.710 3.490 3.375 3.641 . 0 0 "[ . 1 . 2]" 1
115 1 15 ILE MG 1 17 TYR H . . 5.710 4.693 4.670 4.721 . 0 0 "[ . 1 . 2]" 1
116 1 16 ALA H 1 17 TYR H . . 3.080 2.567 2.371 2.725 . 0 0 "[ . 1 . 2]" 1
117 1 16 ALA HA 1 19 LEU H . . 3.890 3.748 3.461 3.848 . 0 0 "[ . 1 . 2]" 1
118 1 16 ALA HA 1 19 LEU HB2 . . 4.480 3.320 3.097 4.531 0.051 9 0 "[ . 1 . 2]" 1
119 1 16 ALA HA 1 19 LEU QB . . 3.920 3.152 2.995 3.368 . 0 0 "[ . 1 . 2]" 1
120 1 16 ALA HA 1 19 LEU HB3 . . 4.480 4.260 3.039 4.481 0.001 13 0 "[ . 1 . 2]" 1
121 1 16 ALA HA 1 20 LEU H . . 4.660 4.078 3.969 4.486 . 0 0 "[ . 1 . 2]" 1
122 1 16 ALA MB 1 17 TYR H . . 4.660 2.976 2.806 3.177 . 0 0 "[ . 1 . 2]" 1
123 1 16 ALA MB 1 17 TYR HA . . 6.520 3.928 3.859 3.981 . 0 0 "[ . 1 . 2]" 1
124 1 16 ALA MB 1 17 TYR QB . . 7.400 3.857 3.715 4.256 . 0 0 "[ . 1 . 2]" 1
125 1 16 ALA MB 1 17 TYR QD . . 8.650 4.411 2.461 5.286 . 0 0 "[ . 1 . 2]" 1
126 1 17 TYR H 1 18 SER H . . 3.360 2.185 2.020 2.396 . 0 0 "[ . 1 . 2]" 1
127 1 17 TYR HA 1 18 SER H . . 3.420 3.460 3.450 3.475 0.055 10 0 "[ . 1 . 2]" 1
128 1 17 TYR HA 1 20 LEU H . . 3.730 3.590 3.458 3.708 . 0 0 "[ . 1 . 2]" 1
129 1 17 TYR HA 1 20 LEU HB2 . . 4.110 3.346 2.933 3.648 . 0 0 "[ . 1 . 2]" 1
130 1 17 TYR HA 1 20 LEU QB . . 3.520 3.098 2.874 3.243 . 0 0 "[ . 1 . 2]" 1
131 1 17 TYR HA 1 20 LEU HB3 . . 4.110 3.855 3.630 4.120 0.010 10 0 "[ . 1 . 2]" 1
132 1 17 TYR HA 1 21 GLY H . . 4.510 4.139 3.849 4.533 0.023 9 0 "[ . 1 . 2]" 1
133 1 17 TYR QB 1 18 SER H . . 4.270 2.924 2.869 2.976 . 0 0 "[ . 1 . 2]" 1
134 1 17 TYR QB 1 20 LEU QD . . 8.480 5.451 5.150 5.546 . 0 0 "[ . 1 . 2]" 1
135 1 17 TYR QD 1 18 SER H . . 7.630 4.350 3.935 4.718 . 0 0 "[ . 1 . 2]" 1
136 1 17 TYR QD 1 20 LEU QD . . 9.720 5.042 3.921 5.677 . 0 0 "[ . 1 . 2]" 1
137 1 17 TYR QE 1 20 LEU QD . . 9.730 5.671 4.776 6.523 . 0 0 "[ . 1 . 2]" 1
138 1 18 SER H 1 18 SER HB2 . . 3.890 2.825 2.240 3.575 . 0 0 "[ . 1 . 2]" 1
139 1 18 SER H 1 18 SER QB . . 3.340 2.291 2.203 2.744 . 0 0 "[ . 1 . 2]" 1
140 1 18 SER H 1 18 SER HB3 . . 3.890 2.583 2.269 3.543 . 0 0 "[ . 1 . 2]" 1
141 1 18 SER H 1 19 LEU H . . 3.020 2.384 2.308 2.507 . 0 0 "[ . 1 . 2]" 1
142 1 18 SER HA 1 19 LEU H . . 3.390 3.465 3.448 3.540 0.150 12 0 "[ . 1 . 2]" 1
143 1 18 SER HA 1 21 GLY H . . 4.010 3.702 3.256 3.767 . 0 0 "[ . 1 . 2]" 1
144 1 18 SER HA 1 22 LEU H . . 4.510 4.523 4.515 4.530 0.020 10 0 "[ . 1 . 2]" 1
145 1 18 SER QB 1 19 LEU H . . 3.610 2.997 2.924 3.274 . 0 0 "[ . 1 . 2]" 1
146 1 19 LEU H 1 19 LEU HB2 . . 3.420 2.200 2.055 3.481 0.061 9 0 "[ . 1 . 2]" 1
147 1 19 LEU H 1 19 LEU QB . . 2.990 2.109 2.033 2.177 . 0 0 "[ . 1 . 2]" 1
148 1 19 LEU H 1 19 LEU HB3 . . 3.420 3.255 2.168 3.413 . 0 0 "[ . 1 . 2]" 1
149 1 19 LEU H 1 19 LEU MD1 . . 5.250 3.653 2.522 4.280 . 0 0 "[ . 1 . 2]" 1
150 1 19 LEU H 1 19 LEU QD . . 4.590 2.878 2.501 3.339 . 0 0 "[ . 1 . 2]" 1
151 1 19 LEU H 1 19 LEU MD2 . . 5.250 3.494 2.617 4.394 . 0 0 "[ . 1 . 2]" 1
152 1 19 LEU H 1 20 LEU H . . 3.140 2.412 2.339 2.628 . 0 0 "[ . 1 . 2]" 1
153 1 19 LEU HA 1 21 GLY H . . 5.160 3.896 3.673 4.196 . 0 0 "[ . 1 . 2]" 1
154 1 19 LEU HA 1 22 LEU H . . 3.670 3.583 3.499 3.725 0.055 9 0 "[ . 1 . 2]" 1
155 1 19 LEU HA 1 22 LEU HB2 . . 4.070 4.062 3.911 4.074 0.004 8 0 "[ . 1 . 2]" 1
156 1 19 LEU HA 1 22 LEU HB3 . . 4.070 4.063 3.956 4.074 0.004 8 0 "[ . 1 . 2]" 1
157 1 19 LEU HA 1 23 LYS H . . 3.920 3.809 3.606 3.939 0.019 3 0 "[ . 1 . 2]" 1
158 1 20 LEU H 1 20 LEU HB2 . . 3.920 2.135 2.098 2.344 . 0 0 "[ . 1 . 2]" 1
159 1 20 LEU H 1 20 LEU QB . . 3.350 2.102 2.069 2.240 . 0 0 "[ . 1 . 2]" 1
160 1 20 LEU H 1 20 LEU HB3 . . 3.920 3.210 2.843 3.440 . 0 0 "[ . 1 . 2]" 1
161 1 20 LEU H 1 21 GLY H . . 3.330 2.512 2.284 2.537 . 0 0 "[ . 1 . 2]" 1
162 1 20 LEU HA 1 21 GLY H . . 3.420 3.376 3.282 3.461 0.041 9 0 "[ . 1 . 2]" 1
163 1 20 LEU HA 1 22 LEU H . . 4.540 4.141 3.907 4.288 . 0 0 "[ . 1 . 2]" 1
164 1 20 LEU HA 1 23 LYS H . . 3.670 3.487 3.333 3.674 0.004 13 0 "[ . 1 . 2]" 1
165 1 20 LEU HA 1 23 LYS QB . . 4.270 2.865 2.371 3.588 . 0 0 "[ . 1 . 2]" 1
166 1 20 LEU HA 1 24 ASP H . . 3.760 3.782 3.770 3.809 0.049 9 0 "[ . 1 . 2]" 1
167 1 21 GLY H 1 22 LEU H . . 3.110 2.334 2.089 2.533 . 0 0 "[ . 1 . 2]" 1
168 1 22 LEU H 1 22 LEU QB . . 3.550 2.327 2.246 2.402 . 0 0 "[ . 1 . 2]" 1
169 1 22 LEU H 1 23 LYS H . . 3.170 2.043 1.900 2.192 . 0 0 "[ . 1 . 2]" 1
170 1 22 LEU H 1 24 ASP H . . 5.040 3.481 3.292 3.655 . 0 0 "[ . 1 . 2]" 1
171 1 22 LEU HA 1 23 LYS H . . 3.390 3.470 3.454 3.512 0.122 9 0 "[ . 1 . 2]" 1
172 1 22 LEU HA 1 24 ASP H . . 3.790 3.828 3.811 3.853 0.063 9 0 "[ . 1 . 2]" 1
173 1 22 LEU HA 1 25 GLN H . . 3.790 3.528 3.189 3.790 . 11 0 "[ . 1 . 2]" 1
174 1 22 LEU HA 1 25 GLN QG . . 6.380 4.609 1.987 5.711 . 0 0 "[ . 1 . 2]" 1
175 1 22 LEU QD 1 23 LYS QE . . 7.260 3.707 2.788 4.352 . 0 0 "[ . 1 . 2]" 1
176 1 23 LYS H 1 24 ASP H . . 3.210 2.365 2.268 2.463 . 0 0 "[ . 1 . 2]" 1
177 1 23 LYS HA 1 24 ASP H . . 3.390 3.341 3.253 3.406 0.016 15 0 "[ . 1 . 2]" 1
178 1 23 LYS HA 1 26 VAL QG . . 7.600 3.308 1.976 5.233 . 0 0 "[ . 1 . 2]" 1
179 1 24 ASP H 1 24 ASP HB2 . . 3.270 2.685 2.576 2.814 . 0 0 "[ . 1 . 2]" 1
180 1 24 ASP H 1 24 ASP HB3 . . 3.270 2.779 2.296 3.184 . 0 0 "[ . 1 . 2]" 1
181 1 24 ASP H 1 25 GLN H . . 3.300 2.098 1.892 2.558 . 0 0 "[ . 1 . 2]" 1
182 1 24 ASP HA 1 25 GLN H . . 3.480 3.487 3.461 3.519 0.039 13 0 "[ . 1 . 2]" 1
183 1 24 ASP QB 1 25 GLN H . . 3.600 2.844 2.743 2.911 . 0 0 "[ . 1 . 2]" 1
184 1 24 ASP HB2 1 25 GLN H . . 4.110 3.814 3.410 4.120 0.010 14 0 "[ . 1 . 2]" 1
185 1 24 ASP HB3 1 25 GLN H . . 4.110 2.942 2.868 3.015 . 0 0 "[ . 1 . 2]" 1
186 1 25 GLN H 1 25 GLN HB2 . . 3.640 2.617 2.118 3.652 0.012 7 0 "[ . 1 . 2]" 1
187 1 25 GLN H 1 25 GLN HB3 . . 3.640 3.041 2.414 3.572 . 0 0 "[ . 1 . 2]" 1
188 1 25 GLN H 1 26 VAL H . . 3.390 2.535 2.012 2.740 . 0 0 "[ . 1 . 2]" 1
189 1 25 GLN HA 1 26 VAL H . . 3.330 3.159 2.981 3.375 0.045 6 0 "[ . 1 . 2]" 1
190 1 25 GLN QB 1 26 VAL H . . 4.090 3.590 3.195 3.733 . 0 0 "[ . 1 . 2]" 1
191 1 26 VAL H 1 26 VAL HB . . 3.390 2.874 2.420 3.599 0.209 8 0 "[ . 1 . 2]" 1
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