NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
369192 |
1ba4   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ba4
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 177
_Distance_constraint_stats_list.Viol_count 425
_Distance_constraint_stats_list.Viol_total 354.427
_Distance_constraint_stats_list.Viol_max 0.439
_Distance_constraint_stats_list.Viol_rms 0.0459
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0200
_Distance_constraint_stats_list.Viol_average_violations_only 0.0834
_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 ASP 0.073 0.062 5 0 "[ . 1]"
1 2 ALA 0.340 0.100 6 0 "[ . 1]"
1 3 GLU 0.371 0.105 10 0 "[ . 1]"
1 4 PHE 0.751 0.127 7 0 "[ . 1]"
1 5 ARG 0.931 0.127 7 0 "[ . 1]"
1 6 HIS 1.899 0.439 10 0 "[ . 1]"
1 7 ASP 1.502 0.439 10 0 "[ . 1]"
1 8 SER 1.053 0.147 3 0 "[ . 1]"
1 9 GLY 0.343 0.137 10 0 "[ . 1]"
1 10 TYR 0.184 0.082 1 0 "[ . 1]"
1 12 VAL 1.650 0.289 3 0 "[ . 1]"
1 13 HIS 2.449 0.289 3 0 "[ . 1]"
1 14 HIS 2.554 0.395 1 0 "[ . 1]"
1 15 GLN 2.338 0.395 1 0 "[ . 1]"
1 16 LYS 1.984 0.166 4 0 "[ . 1]"
1 17 LEU 1.490 0.166 4 0 "[ . 1]"
1 18 VAL 0.429 0.099 2 0 "[ . 1]"
1 19 PHE 2.784 0.202 2 0 "[ . 1]"
1 20 PHE 1.703 0.126 1 0 "[ . 1]"
1 21 ALA 2.998 0.202 2 0 "[ . 1]"
1 22 GLU 3.311 0.160 9 0 "[ . 1]"
1 23 ASP 1.375 0.107 10 0 "[ . 1]"
1 24 VAL 2.468 0.097 3 0 "[ . 1]"
1 25 GLY 3.786 0.160 9 0 "[ . 1]"
1 26 SER 2.356 0.143 1 0 "[ . 1]"
1 27 ASN 2.490 0.154 3 0 "[ . 1]"
1 28 LYS 1.287 0.154 3 0 "[ . 1]"
1 29 GLY 0.829 0.148 7 0 "[ . 1]"
1 30 ALA 0.829 0.148 7 0 "[ . 1]"
1 31 ILE 1.675 0.214 8 0 "[ . 1]"
1 32 ILE 2.738 0.181 5 0 "[ . 1]"
1 33 GLY 2.632 0.161 8 0 "[ . 1]"
1 34 LEU 4.168 0.214 8 0 "[ . 1]"
1 35 MET 2.178 0.181 5 0 "[ . 1]"
1 36 VAL 1.199 0.098 3 0 "[ . 1]"
1 37 GLY 1.136 0.137 10 0 "[ . 1]"
1 38 GLY 0.366 0.126 10 0 "[ . 1]"
1 39 VAL 2.267 0.175 9 0 "[ . 1]"
1 40 VAL 0.874 0.125 3 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 ASP HA 1 2 ALA H 0.000 . 2.800 2.456 2.131 2.862 0.062 5 0 "[ . 1]" 1
2 1 1 ASP QB 1 2 ALA H 0.000 . 4.400 2.545 1.913 3.729 . 0 0 "[ . 1]" 1
3 1 2 ALA H 1 3 GLU H 0.000 . 4.200 3.663 2.493 4.259 0.059 10 0 "[ . 1]" 1
4 1 2 ALA HA 1 3 GLU H 0.000 . 2.800 2.370 2.136 2.900 0.100 6 0 "[ . 1]" 1
5 1 2 ALA MB 1 3 GLU H 0.000 . 4.200 3.402 2.751 3.676 . 0 0 "[ . 1]" 1
6 1 2 ALA MB 1 4 PHE QD 0.000 . 7.200 3.994 2.422 5.520 . 0 0 "[ . 1]" 1
7 1 3 GLU H 1 4 PHE H 0.000 . 3.400 2.845 2.391 3.505 0.105 10 0 "[ . 1]" 1
8 1 4 PHE H 1 4 PHE QD 0.000 . 5.400 3.691 2.696 4.498 . 0 0 "[ . 1]" 1
9 1 4 PHE H 1 5 ARG H 0.000 . 3.400 3.112 2.498 3.524 0.124 8 0 "[ . 1]" 1
10 1 4 PHE HA 1 5 ARG H 0.000 . 2.800 2.453 2.126 2.927 0.127 7 0 "[ . 1]" 1
11 1 4 PHE QB 1 5 ARG H 0.000 . 4.400 3.868 3.663 4.019 . 0 0 "[ . 1]" 1
12 1 5 ARG H 1 6 HIS H 0.000 . 3.400 2.767 1.970 3.418 0.018 9 0 "[ . 1]" 1
13 1 5 ARG HA 1 6 HIS H 0.000 . 2.800 2.640 2.273 2.890 0.090 3 0 "[ . 1]" 1
14 1 5 ARG QB 1 6 HIS H 0.000 . 5.200 3.865 3.707 4.050 . 0 0 "[ . 1]" 1
15 1 6 HIS H 1 6 HIS HA 0.000 . 2.800 2.748 2.329 2.981 0.181 10 0 "[ . 1]" 1
16 1 6 HIS H 1 7 ASP H 0.000 . 3.400 2.918 1.707 3.378 . 0 0 "[ . 1]" 1
17 1 6 HIS HA 1 7 ASP H 0.000 . 2.800 2.788 2.335 3.239 0.439 10 0 "[ . 1]" 1
18 1 7 ASP H 1 7 ASP HA 0.000 . 2.800 2.850 2.745 2.945 0.145 7 0 "[ . 1]" 1
19 1 7 ASP HA 1 8 SER H 0.000 . 2.800 2.355 2.033 2.842 0.042 10 0 "[ . 1]" 1
20 1 7 ASP HB2 1 8 SER H 0.000 . 4.200 3.155 1.876 4.340 0.140 10 0 "[ . 1]" 1
21 1 7 ASP HB3 1 8 SER H 0.000 . 5.000 3.970 3.434 4.629 . 0 0 "[ . 1]" 1
22 1 8 SER H 1 8 SER HA 0.000 . 2.800 2.723 2.318 2.947 0.147 3 0 "[ . 1]" 1
23 1 8 SER HA 1 9 GLY H 0.000 . 2.800 2.510 2.133 2.937 0.137 10 0 "[ . 1]" 1
24 1 9 GLY H 1 10 TYR H 0.000 . 2.800 2.504 1.660 2.882 0.082 1 0 "[ . 1]" 1
25 1 9 GLY QA 1 10 TYR H 0.000 . 4.400 2.545 2.239 2.932 . 0 0 "[ . 1]" 1
26 1 10 TYR H 1 10 TYR QD 0.000 . 4.800 3.911 2.404 4.481 . 0 0 "[ . 1]" 1
27 1 10 TYR H 1 10 TYR QE 0.000 . 7.000 5.852 4.266 6.461 . 0 0 "[ . 1]" 1
28 1 10 TYR QD 1 12 VAL HA 0.000 . 6.200 4.477 3.405 5.820 . 0 0 "[ . 1]" 1
29 1 10 TYR QD 1 12 VAL MG1 0.000 . 7.200 3.653 2.153 5.229 . 0 0 "[ . 1]" 1
30 1 10 TYR QE 1 12 VAL HA 0.000 . 5.400 3.549 2.202 5.166 . 0 0 "[ . 1]" 1
31 1 10 TYR QE 1 12 VAL MG1 0.000 . 7.200 3.048 2.027 4.589 . 0 0 "[ . 1]" 1
32 1 10 TYR QE 1 12 VAL MG2 0.000 . 8.000 3.907 2.030 5.011 . 0 0 "[ . 1]" 1
33 1 12 VAL H 1 13 HIS H 0.000 . 4.200 4.357 4.216 4.489 0.289 3 0 "[ . 1]" 1
34 1 12 VAL HA 1 13 HIS H 0.000 . 2.800 2.505 2.183 2.881 0.081 7 0 "[ . 1]" 1
35 1 12 VAL HA 1 13 HIS QB 0.000 . 5.200 4.288 3.858 4.650 . 0 0 "[ . 1]" 1
36 1 12 VAL HB 1 13 HIS H 0.000 . 3.400 2.135 1.737 3.320 . 0 0 "[ . 1]" 1
37 1 12 VAL MG1 1 13 HIS H 0.000 . 4.200 3.536 3.398 3.843 . 0 0 "[ . 1]" 1
38 1 12 VAL MG1 1 16 LYS H 0.000 . 5.800 4.530 3.938 4.942 . 0 0 "[ . 1]" 1
39 1 12 VAL MG2 1 13 HIS H 0.000 . 4.200 2.840 1.749 3.534 . 0 0 "[ . 1]" 1
40 1 12 VAL MG2 1 16 LYS H 0.000 . 5.800 3.191 1.876 4.758 . 0 0 "[ . 1]" 1
41 1 13 HIS H 1 14 HIS H 0.000 . 3.400 2.884 1.391 3.424 0.024 4 0 "[ . 1]" 1
42 1 13 HIS HA 1 13 HIS HD2 0.000 . 3.400 3.240 2.922 3.458 0.058 7 0 "[ . 1]" 1
43 1 13 HIS HA 1 14 HIS H 0.000 . 3.400 3.169 2.163 3.531 0.131 1 0 "[ . 1]" 1
44 1 13 HIS QB 1 14 HIS H 0.000 . 5.200 2.720 1.963 3.991 . 0 0 "[ . 1]" 1
45 1 13 HIS QB 1 14 HIS HD2 0.000 . 6.200 4.009 3.106 5.618 . 0 0 "[ . 1]" 1
46 1 13 HIS QB 1 14 HIS HE1 0.000 . 6.000 3.891 3.042 5.458 . 0 0 "[ . 1]" 1
47 1 14 HIS H 1 14 HIS HD2 0.000 . 4.200 3.862 2.653 4.243 0.043 6 0 "[ . 1]" 1
48 1 14 HIS H 1 15 GLN H 0.000 . 4.200 2.411 1.621 4.084 . 0 0 "[ . 1]" 1
49 1 14 HIS HA 1 15 GLN H 0.000 . 2.800 2.850 2.182 3.195 0.395 1 0 "[ . 1]" 1
50 1 14 HIS HB2 1 17 LEU QB 0.000 . 5.200 4.213 2.415 4.592 . 0 0 "[ . 1]" 1
51 1 14 HIS HB3 1 17 LEU QB 0.000 . 6.000 3.838 3.147 4.481 . 0 0 "[ . 1]" 1
52 1 15 GLN H 1 16 LYS H 0.000 . 3.400 2.709 2.444 2.884 . 0 0 "[ . 1]" 1
53 1 15 GLN HA 1 16 LYS H 0.000 . 3.400 3.454 3.347 3.504 0.104 6 0 "[ . 1]" 1
54 1 15 GLN HA 1 18 VAL H 0.000 . 4.200 3.347 3.029 3.612 . 0 0 "[ . 1]" 1
55 1 15 GLN HA 1 18 VAL MG2 0.000 . 5.300 2.685 2.265 2.880 . 0 0 "[ . 1]" 1
56 1 15 GLN QB 1 19 PHE QD 0.000 . 8.000 4.248 3.752 4.784 . 0 0 "[ . 1]" 1
57 1 15 GLN QB 1 19 PHE QE 0.000 . 7.200 3.416 2.560 4.556 . 0 0 "[ . 1]" 1
58 1 15 GLN QG 1 19 PHE QD 0.000 . 7.200 4.193 2.669 5.421 . 0 0 "[ . 1]" 1
59 1 15 GLN QG 1 19 PHE QE 0.000 . 7.200 3.267 2.068 4.391 . 0 0 "[ . 1]" 1
60 1 16 LYS H 1 17 LEU H 0.000 . 3.400 2.816 2.429 3.062 . 0 0 "[ . 1]" 1
61 1 16 LYS HA 1 17 LEU H 0.000 . 3.400 3.537 3.471 3.566 0.166 4 0 "[ . 1]" 1
62 1 16 LYS HA 1 19 PHE QB 0.000 . 4.400 3.258 2.794 3.639 . 0 0 "[ . 1]" 1
63 1 16 LYS HA 1 19 PHE QD 0.000 . 5.400 3.012 2.177 4.525 . 0 0 "[ . 1]" 1
64 1 16 LYS QB 1 17 LEU H 0.000 . 5.200 2.569 2.236 3.118 . 0 0 "[ . 1]" 1
65 1 16 LYS QD 1 20 PHE QD 0.000 . 7.200 5.587 5.048 5.990 . 0 0 "[ . 1]" 1
66 1 17 LEU H 1 18 VAL H 0.000 . 3.400 2.662 2.570 2.739 . 0 0 "[ . 1]" 1
67 1 17 LEU HA 1 18 VAL H 0.000 . 4.200 3.551 3.524 3.565 . 0 0 "[ . 1]" 1
68 1 17 LEU HA 1 20 PHE H 0.000 . 3.400 3.369 3.269 3.460 0.060 10 0 "[ . 1]" 1
69 1 17 LEU HA 1 20 PHE QB 0.000 . 3.800 2.152 2.035 2.370 . 0 0 "[ . 1]" 1
70 1 17 LEU HA 1 20 PHE QD 0.000 . 5.400 2.476 2.128 2.795 . 0 0 "[ . 1]" 1
71 1 17 LEU HA 1 21 ALA H 0.000 . 4.200 3.889 3.669 3.990 . 0 0 "[ . 1]" 1
72 1 17 LEU QB 1 18 VAL H 0.000 . 5.200 3.243 2.590 3.490 . 0 0 "[ . 1]" 1
73 1 17 LEU QD 1 20 PHE QD 0.000 . 6.400 2.737 2.440 3.557 . 0 0 "[ . 1]" 1
74 1 18 VAL H 1 19 PHE H 0.000 . 3.400 2.868 2.819 2.932 . 0 0 "[ . 1]" 1
75 1 18 VAL H 1 20 PHE H 0.000 . 4.200 4.241 4.180 4.299 0.099 2 0 "[ . 1]" 1
76 1 18 VAL HA 1 19 PHE H 0.000 . 4.200 3.543 3.523 3.556 . 0 0 "[ . 1]" 1
77 1 18 VAL HA 1 21 ALA H 0.000 . 4.200 3.679 3.527 3.885 . 0 0 "[ . 1]" 1
78 1 18 VAL HA 1 21 ALA MB 0.000 . 3.600 2.776 2.628 2.924 . 0 0 "[ . 1]" 1
79 1 18 VAL HA 1 22 GLU H 0.000 . 5.000 4.285 4.113 4.530 . 0 0 "[ . 1]" 1
80 1 18 VAL MG1 1 19 PHE QD 0.000 . 6.400 2.819 2.189 3.531 . 0 0 "[ . 1]" 1
81 1 18 VAL MG1 1 19 PHE QE 0.000 . 7.200 3.531 3.223 3.855 . 0 0 "[ . 1]" 1
82 1 19 PHE H 1 19 PHE QD 0.000 . 5.400 2.760 2.001 3.222 . 0 0 "[ . 1]" 1
83 1 19 PHE H 1 20 PHE H 0.000 . 3.400 2.780 2.740 2.861 . 0 0 "[ . 1]" 1
84 1 19 PHE H 1 21 ALA H 0.000 . 4.200 4.365 4.313 4.402 0.202 2 0 "[ . 1]" 1
85 1 19 PHE HA 1 19 PHE QE 0.000 . 6.200 4.426 4.284 4.585 . 0 0 "[ . 1]" 1
86 1 19 PHE HA 1 20 PHE H 0.000 . 3.400 3.513 3.498 3.526 0.126 1 0 "[ . 1]" 1
87 1 19 PHE HA 1 22 GLU QB 0.000 . 4.400 2.814 2.591 3.026 . 0 0 "[ . 1]" 1
88 1 19 PHE HA 1 22 GLU QG 0.000 . 5.200 3.877 2.379 4.708 . 0 0 "[ . 1]" 1
89 1 19 PHE QB 1 20 PHE H 0.000 . 4.400 2.368 2.242 2.477 . 0 0 "[ . 1]" 1
90 1 20 PHE H 1 20 PHE QD 0.000 . 5.400 3.842 3.804 3.915 . 0 0 "[ . 1]" 1
91 1 20 PHE H 1 20 PHE QE 0.000 . 6.200 5.892 5.858 5.963 . 0 0 "[ . 1]" 1
92 1 20 PHE HA 1 20 PHE QE 0.000 . 6.200 5.088 4.955 5.149 . 0 0 "[ . 1]" 1
93 1 20 PHE HA 1 21 ALA H 0.000 . 4.200 3.539 3.520 3.552 . 0 0 "[ . 1]" 1
94 1 20 PHE HA 1 23 ASP HB2 0.000 . 3.400 3.176 2.723 3.377 . 0 0 "[ . 1]" 1
95 1 20 PHE HA 1 23 ASP HB3 0.000 . 3.400 3.233 3.044 3.409 0.009 9 0 "[ . 1]" 1
96 1 20 PHE QB 1 21 ALA H 0.000 . 3.800 2.728 2.603 2.774 . 0 0 "[ . 1]" 1
97 1 20 PHE QD 1 21 ALA H 0.000 . 5.400 2.647 2.490 2.800 . 0 0 "[ . 1]" 1
98 1 20 PHE QD 1 21 ALA MB 0.000 . 6.400 3.198 2.988 3.351 . 0 0 "[ . 1]" 1
99 1 20 PHE QD 1 23 ASP HB2 0.000 . 6.200 5.147 4.847 5.335 . 0 0 "[ . 1]" 1
100 1 20 PHE QD 1 23 ASP HB3 0.000 . 6.200 4.174 3.991 4.359 . 0 0 "[ . 1]" 1
101 1 20 PHE QD 1 24 VAL HB 0.000 . 6.200 4.973 4.830 5.101 . 0 0 "[ . 1]" 1
102 1 20 PHE QD 1 24 VAL MG1 0.000 . 6.400 4.750 4.625 4.871 . 0 0 "[ . 1]" 1
103 1 20 PHE QD 1 24 VAL MG2 0.000 . 5.800 2.662 2.507 2.913 . 0 0 "[ . 1]" 1
104 1 20 PHE QE 1 24 VAL MG1 0.000 . 8.000 3.701 3.517 3.884 . 0 0 "[ . 1]" 1
105 1 20 PHE QE 1 24 VAL MG2 0.000 . 6.400 2.324 2.228 2.526 . 0 0 "[ . 1]" 1
106 1 21 ALA H 1 21 ALA HA 0.000 . 2.800 2.803 2.789 2.819 0.019 5 0 "[ . 1]" 1
107 1 21 ALA HA 1 22 GLU H 0.000 . 3.400 3.529 3.520 3.538 0.138 8 0 "[ . 1]" 1
108 1 21 ALA HA 1 24 VAL HB 0.000 . 2.800 2.467 2.394 2.549 . 0 0 "[ . 1]" 1
109 1 21 ALA HA 1 24 VAL MG1 0.000 . 4.200 3.562 3.499 3.643 . 0 0 "[ . 1]" 1
110 1 21 ALA HA 1 24 VAL MG2 0.000 . 3.600 2.389 2.212 2.630 . 0 0 "[ . 1]" 1
111 1 21 ALA MB 1 22 GLU H 0.000 . 3.600 2.392 2.314 2.427 . 0 0 "[ . 1]" 1
112 1 22 GLU H 1 23 ASP H 0.000 . 2.800 2.801 2.756 2.832 0.032 2 0 "[ . 1]" 1
113 1 22 GLU H 1 24 VAL H 0.000 . 4.200 4.268 4.250 4.297 0.097 3 0 "[ . 1]" 1
114 1 22 GLU HA 1 25 GLY H 0.000 . 3.400 3.524 3.488 3.560 0.160 9 0 "[ . 1]" 1
115 1 22 GLU QB 1 23 ASP H 0.000 . 4.400 2.374 2.231 2.597 . 0 0 "[ . 1]" 1
116 1 22 GLU QG 1 23 ASP H 0.000 . 5.200 4.020 3.614 4.372 . 0 0 "[ . 1]" 1
117 1 23 ASP H 1 23 ASP HA 0.000 . 2.800 2.798 2.781 2.809 0.009 9 0 "[ . 1]" 1
118 1 23 ASP H 1 25 GLY H 0.000 . 4.200 4.265 4.234 4.307 0.107 10 0 "[ . 1]" 1
119 1 23 ASP HA 1 24 VAL H 0.000 . 3.400 3.458 3.446 3.473 0.073 4 0 "[ . 1]" 1
120 1 23 ASP HA 1 26 SER H 0.000 . 4.200 3.878 3.676 3.976 . 0 0 "[ . 1]" 1
121 1 23 ASP HA 1 26 SER QB 0.000 . 5.200 3.478 2.927 4.220 . 0 0 "[ . 1]" 1
122 1 23 ASP HB2 1 24 VAL H 0.000 . 4.200 3.360 3.272 3.446 . 0 0 "[ . 1]" 1
123 1 23 ASP HB3 1 24 VAL H 0.000 . 3.400 2.175 2.105 2.267 . 0 0 "[ . 1]" 1
124 1 24 VAL H 1 25 GLY H 0.000 . 2.800 2.815 2.803 2.832 0.032 3 0 "[ . 1]" 1
125 1 24 VAL HA 1 25 GLY H 0.000 . 3.400 3.488 3.481 3.494 0.094 9 0 "[ . 1]" 1
126 1 24 VAL HA 1 27 ASN H 0.000 . 4.200 3.723 3.542 3.852 . 0 0 "[ . 1]" 1
127 1 24 VAL HA 1 27 ASN HB2 0.000 . 4.200 2.604 2.174 2.974 . 0 0 "[ . 1]" 1
128 1 24 VAL HA 1 27 ASN HB3 0.000 . 4.200 4.011 3.544 4.264 0.064 8 0 "[ . 1]" 1
129 1 24 VAL HB 1 25 GLY H 0.000 . 2.800 2.315 2.257 2.370 . 0 0 "[ . 1]" 1
130 1 24 VAL MG1 1 25 GLY H 0.000 . 4.200 3.248 3.134 3.380 . 0 0 "[ . 1]" 1
131 1 24 VAL MG2 1 25 GLY H 0.000 . 4.200 3.690 3.668 3.707 . 0 0 "[ . 1]" 1
132 1 25 GLY H 1 26 SER H 0.000 . 2.800 2.887 2.838 2.943 0.143 1 0 "[ . 1]" 1
133 1 25 GLY QA 1 26 SER H 0.000 . 4.400 2.538 2.504 2.594 . 0 0 "[ . 1]" 1
134 1 25 GLY QA 1 28 LYS QB 0.000 . 7.000 3.643 2.137 4.721 . 0 0 "[ . 1]" 1
135 1 26 SER H 1 26 SER HA 0.000 . 2.800 2.848 2.792 2.923 0.123 6 0 "[ . 1]" 1
136 1 26 SER HA 1 27 ASN H 0.000 . 3.400 3.495 3.359 3.528 0.128 2 0 "[ . 1]" 1
137 1 26 SER QB 1 27 ASN QD 0.000 . 7.200 4.126 2.279 5.647 . 0 0 "[ . 1]" 1
138 1 27 ASN H 1 27 ASN HA 0.000 . 2.800 2.798 2.720 2.855 0.055 7 0 "[ . 1]" 1
139 1 27 ASN H 1 27 ASN QD 0.000 . 5.200 3.155 1.789 4.541 . 0 0 "[ . 1]" 1
140 1 27 ASN HA 1 28 LYS H 0.000 . 3.400 3.519 3.459 3.554 0.154 3 0 "[ . 1]" 1
141 1 27 ASN HA 1 30 ALA MB 0.000 . 4.200 3.043 2.694 3.205 . 0 0 "[ . 1]" 1
142 1 28 LYS H 1 28 LYS HA 0.000 . 2.800 2.793 2.693 2.852 0.052 3 0 "[ . 1]" 1
143 1 28 LYS H 1 29 GLY H 0.000 . 3.400 2.862 2.740 3.116 . 0 0 "[ . 1]" 1
144 1 28 LYS HA 1 31 ILE MD 0.000 . 4.200 2.165 2.111 2.195 . 0 0 "[ . 1]" 1
145 1 28 LYS HA 1 31 ILE HG13 0.000 . 4.200 3.717 3.627 3.784 . 0 0 "[ . 1]" 1
146 1 28 LYS HA 1 31 ILE MG 0.000 . 3.600 3.051 2.989 3.089 . 0 0 "[ . 1]" 1
147 1 28 LYS QB 1 29 GLY H 0.000 . 4.400 2.872 2.494 3.485 . 0 0 "[ . 1]" 1
148 1 29 GLY H 1 30 ALA H 0.000 . 2.800 2.883 2.809 2.948 0.148 7 0 "[ . 1]" 1
149 1 29 GLY QA 1 30 ALA H 0.000 . 3.800 2.525 2.500 2.557 . 0 0 "[ . 1]" 1
150 1 29 GLY QA 1 32 ILE HB 0.000 . 4.400 3.227 3.079 3.340 . 0 0 "[ . 1]" 1
151 1 31 ILE H 1 31 ILE HA 0.000 . 2.800 2.785 2.768 2.800 . 0 0 "[ . 1]" 1
152 1 31 ILE HA 1 34 LEU H 0.000 . 3.400 3.568 3.485 3.614 0.214 8 0 "[ . 1]" 1
153 1 31 ILE HA 1 34 LEU QB 0.000 . 4.400 3.179 2.559 4.123 . 0 0 "[ . 1]" 1
154 1 31 ILE HB 1 32 ILE H 0.000 . 2.800 2.497 2.431 2.572 . 0 0 "[ . 1]" 1
155 1 32 ILE HA 1 33 GLY H 0.000 . 3.400 3.524 3.505 3.535 0.135 7 0 "[ . 1]" 1
156 1 32 ILE HA 1 35 MET H 0.000 . 3.400 3.511 3.476 3.581 0.181 5 0 "[ . 1]" 1
157 1 32 ILE HA 1 35 MET QB 0.000 . 4.400 2.849 2.488 3.984 . 0 0 "[ . 1]" 1
158 1 32 ILE HA 1 35 MET QG 0.000 . 5.200 3.376 1.990 4.355 . 0 0 "[ . 1]" 1
159 1 32 ILE HB 1 33 GLY H 0.000 . 2.800 2.454 2.352 2.570 . 0 0 "[ . 1]" 1
160 1 32 ILE HG13 1 33 GLY H 0.000 . 4.200 4.238 4.192 4.257 0.057 6 0 "[ . 1]" 1
161 1 33 GLY H 1 34 LEU H 0.000 . 2.800 2.900 2.839 2.961 0.161 8 0 "[ . 1]" 1
162 1 33 GLY QA 1 34 LEU H 0.000 . 3.800 2.624 2.583 2.683 . 0 0 "[ . 1]" 1
163 1 33 GLY QA 1 36 VAL HB 0.000 . 3.400 2.713 2.666 2.757 . 0 0 "[ . 1]" 1
164 1 33 GLY QA 1 36 VAL MG2 0.000 . 5.400 3.269 3.165 3.422 . 0 0 "[ . 1]" 1
165 1 34 LEU H 1 34 LEU HA 0.000 . 2.800 2.848 2.822 2.876 0.076 6 0 "[ . 1]" 1
166 1 34 LEU H 1 35 MET H 0.000 . 2.800 2.796 2.707 2.862 0.062 7 0 "[ . 1]" 1
167 1 34 LEU HA 1 37 GLY H 0.000 . 3.400 3.484 3.424 3.537 0.137 10 0 "[ . 1]" 1
168 1 34 LEU QB 1 35 MET H 0.000 . 4.400 2.837 2.365 3.540 . 0 0 "[ . 1]" 1
169 1 35 MET H 1 36 VAL H 0.000 . 2.800 2.728 2.529 2.828 0.028 2 0 "[ . 1]" 1
170 1 35 MET HA 1 36 VAL H 0.000 . 3.400 3.487 3.475 3.498 0.098 3 0 "[ . 1]" 1
171 1 35 MET QG 1 36 VAL H 0.000 . 5.200 3.570 2.110 4.161 . 0 0 "[ . 1]" 1
172 1 36 VAL H 1 37 GLY H 0.000 . 2.800 2.819 2.705 2.897 0.097 2 0 "[ . 1]" 1
173 1 38 GLY H 1 39 VAL H 0.000 . 2.800 2.415 1.657 2.926 0.126 10 0 "[ . 1]" 1
174 1 38 GLY H 1 40 VAL H 0.000 . 4.200 3.713 2.837 4.280 0.080 3 0 "[ . 1]" 1
175 1 39 VAL H 1 39 VAL HA 0.000 . 2.800 2.886 2.310 2.975 0.175 9 0 "[ . 1]" 1
176 1 39 VAL H 1 40 VAL H 0.000 . 2.800 2.754 2.284 2.882 0.082 2 0 "[ . 1]" 1
177 1 39 VAL HA 1 40 VAL H 0.000 . 2.800 2.779 2.437 2.925 0.125 3 0 "[ . 1]" 1
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