NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
487491 |
2l3h   |
17193 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l3h
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 243
_Distance_constraint_stats_list.Viol_count 189
_Distance_constraint_stats_list.Viol_total 75.257
_Distance_constraint_stats_list.Viol_max 0.286
_Distance_constraint_stats_list.Viol_rms 0.0199
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0048
_Distance_constraint_stats_list.Viol_average_violations_only 0.0498
_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 0.000 0.000 . 0 "[ . ]"
1 2 ILE 0.000 0.000 . 0 "[ . ]"
1 3 HIS 0.101 0.032 5 0 "[ . ]"
1 4 LYS 0.515 0.140 8 0 "[ . ]"
1 5 GLN 0.342 0.116 5 0 "[ . ]"
1 6 LYS 0.229 0.050 1 0 "[ . ]"
1 7 GLU 0.326 0.118 5 0 "[ . ]"
1 8 LYS 0.226 0.118 5 0 "[ . ]"
1 9 SER 0.036 0.029 6 0 "[ . ]"
1 10 ARG 0.000 0.000 . 0 "[ . ]"
1 11 LEU 0.099 0.048 6 0 "[ . ]"
1 12 GLN 0.353 0.051 1 0 "[ . ]"
1 13 GLY 0.244 0.059 3 0 "[ . ]"
1 14 GLY 0.412 0.075 6 0 "[ . ]"
1 15 VAL 0.848 0.075 6 0 "[ . ]"
1 16 LEU 0.000 0.000 . 0 "[ . ]"
1 17 VAL 0.094 0.032 2 0 "[ . ]"
1 18 ASN 0.000 0.000 . 0 "[ . ]"
1 19 GLU 0.622 0.056 6 0 "[ . ]"
1 20 ILE 0.991 0.144 4 0 "[ . ]"
1 21 LEU 0.094 0.032 2 0 "[ . ]"
1 22 ASN 0.832 0.077 5 0 "[ . ]"
1 23 HIS 2.468 0.144 4 0 "[ . ]"
1 26 ARG 0.000 0.000 . 0 "[ . ]"
1 27 ALA 0.209 0.107 5 0 "[ . ]"
1 28 THR 0.126 0.107 5 0 "[ . ]"
1 29 GLN 0.000 0.000 . 0 "[ . ]"
1 30 ILE 0.000 0.000 . 0 "[ . ]"
1 31 PRO 0.087 0.087 6 0 "[ . ]"
1 32 SER 1.137 0.166 1 0 "[ . ]"
1 33 TYR 0.915 0.286 3 0 "[ . ]"
1 34 LYS 2.321 0.286 3 0 "[ . ]"
1 35 LYS 0.135 0.084 1 0 "[ . ]"
1 36 LEU 0.000 0.000 . 0 "[ . ]"
1 37 ILE 0.507 0.135 3 0 "[ . ]"
1 38 MET 0.378 0.103 7 0 "[ . ]"
1 39 TYR 0.863 0.134 7 0 "[ . ]"
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 HA2 1 2 ILE H 3.900 . 4.500 3.559 3.492 3.580 . 0 0 "[ . ]" 1
2 1 1 GLY HA3 1 2 ILE H 3.900 . 4.500 2.639 2.346 2.977 . 0 0 "[ . ]" 1
3 1 2 ILE H 1 2 ILE HA 2.500 . 2.900 2.823 2.636 2.882 . 0 0 "[ . ]" 1
4 1 2 ILE H 1 2 ILE HB 3.900 . 4.500 2.669 2.317 2.994 . 0 0 "[ . ]" 1
5 1 2 ILE H 1 2 ILE HG12 3.900 . 4.500 4.294 4.024 4.448 . 0 0 "[ . ]" 1
6 1 2 ILE H 1 2 ILE HG13 3.900 . 4.500 4.338 3.461 4.498 . 0 0 "[ . ]" 1
7 1 2 ILE H 1 3 HIS H 3.900 . 4.500 2.713 2.436 3.135 . 0 0 "[ . ]" 1
8 1 2 ILE H 1 3 HIS HA 5.000 . 6.000 5.258 5.047 5.569 . 0 0 "[ . ]" 1
9 1 2 ILE H 1 4 LYS H 5.000 . 6.000 4.332 3.912 4.653 . 0 0 "[ . ]" 1
10 1 2 ILE H 1 4 LYS QD 5.000 . 6.000 4.685 3.675 5.263 . 0 0 "[ . ]" 1
11 1 2 ILE HA 1 3 HIS H 3.900 . 4.500 3.518 3.485 3.575 . 0 0 "[ . ]" 1
12 1 2 ILE HA 1 4 LYS H 5.000 . 6.000 4.284 3.611 5.682 . 0 0 "[ . ]" 1
13 1 2 ILE HB 1 3 HIS H 3.900 . 4.500 3.769 1.966 4.113 . 0 0 "[ . ]" 1
14 1 2 ILE HG12 1 3 HIS H 3.900 . 4.500 3.617 2.564 4.338 . 0 0 "[ . ]" 1
15 1 2 ILE HG13 1 3 HIS H 5.000 . 6.000 4.431 3.770 4.983 . 0 0 "[ . ]" 1
16 1 3 HIS H 1 3 HIS HA 2.500 . 2.900 2.771 2.687 2.855 . 0 0 "[ . ]" 1
17 1 3 HIS H 1 3 HIS HB2 3.900 . 4.500 2.523 2.180 3.257 . 0 0 "[ . ]" 1
18 1 3 HIS H 1 3 HIS HB3 3.900 . 4.500 3.521 3.341 3.593 . 0 0 "[ . ]" 1
19 1 3 HIS H 1 3 HIS HD2 5.000 . 6.000 4.734 3.389 5.244 . 0 0 "[ . ]" 1
20 1 3 HIS H 1 3 HIS HE1 5.000 . 6.000 4.313 3.544 5.101 . 0 0 "[ . ]" 1
21 1 3 HIS H 1 4 LYS H 2.500 . 2.900 2.833 2.632 2.924 0.024 5 0 "[ . ]" 1
22 1 3 HIS HA 1 3 HIS HD2 3.900 . 4.500 4.021 3.264 4.532 0.032 5 0 "[ . ]" 1
23 1 3 HIS HA 1 3 HIS HE1 5.000 . 6.000 4.993 4.457 5.978 . 0 0 "[ . ]" 1
24 1 3 HIS HA 1 4 LYS H 3.900 . 4.500 3.538 3.501 3.568 . 0 0 "[ . ]" 1
25 1 3 HIS HB2 1 3 HIS HD2 3.900 . 4.500 3.643 3.331 3.930 . 0 0 "[ . ]" 1
26 1 3 HIS HB2 1 3 HIS HE1 5.000 . 6.000 4.952 4.793 5.116 . 0 0 "[ . ]" 1
27 1 3 HIS HB2 1 4 LYS H 3.900 . 4.500 2.685 2.344 3.001 . 0 0 "[ . ]" 1
28 1 3 HIS HB3 1 3 HIS HD2 2.500 . 2.900 2.820 2.750 2.911 0.011 1 0 "[ . ]" 1
29 1 3 HIS HB3 1 3 HIS HE1 5.000 . 6.000 5.339 5.300 5.366 . 0 0 "[ . ]" 1
30 1 3 HIS HB3 1 4 LYS H 3.900 . 4.500 3.489 2.640 4.203 . 0 0 "[ . ]" 1
31 1 3 HIS HD2 1 4 LYS H 5.000 . 6.000 5.812 5.324 6.015 0.015 8 0 "[ . ]" 1
32 1 4 LYS H 1 4 LYS HA 2.500 . 2.900 2.786 2.647 2.866 . 0 0 "[ . ]" 1
33 1 4 LYS H 1 4 LYS HB2 3.900 . 4.500 2.678 2.295 3.545 . 0 0 "[ . ]" 1
34 1 4 LYS H 1 4 LYS HB3 3.900 . 4.500 3.484 2.806 3.634 . 0 0 "[ . ]" 1
35 1 4 LYS H 1 4 LYS QD 5.000 . 6.000 2.679 1.705 3.770 0.095 3 0 "[ . ]" 1
36 1 4 LYS H 1 4 LYS QE 5.000 . 6.000 4.012 2.964 4.472 . 0 0 "[ . ]" 1
37 1 4 LYS H 1 4 LYS QG 3.900 . 4.500 2.413 1.660 3.301 0.140 8 0 "[ . ]" 1
38 1 4 LYS HA 1 5 GLN H 3.900 . 4.500 3.546 3.514 3.572 . 0 0 "[ . ]" 1
39 1 4 LYS HB2 1 5 GLN H 2.500 . 2.900 2.032 1.847 2.294 . 0 0 "[ . ]" 1
40 1 4 LYS HB3 1 5 GLN H 3.900 . 4.500 2.940 2.520 3.443 . 0 0 "[ . ]" 1
41 1 4 LYS QD 1 5 GLN H 3.900 . 4.500 3.600 1.684 4.061 0.116 5 0 "[ . ]" 1
42 1 4 LYS QG 1 5 GLN H 3.900 . 4.500 3.597 1.806 4.082 . 0 0 "[ . ]" 1
43 1 5 GLN H 1 5 GLN HA 2.500 . 2.900 2.927 2.897 2.947 0.047 4 0 "[ . ]" 1
44 1 5 GLN H 1 5 GLN HB2 3.900 . 4.500 2.990 2.167 3.881 . 0 0 "[ . ]" 1
45 1 5 GLN H 1 5 GLN HB3 3.900 . 4.500 2.945 2.314 3.813 . 0 0 "[ . ]" 1
46 1 5 GLN H 1 5 GLN QG 3.900 . 4.500 3.444 2.312 4.089 . 0 0 "[ . ]" 1
47 1 5 GLN HB2 1 6 LYS H 3.900 . 4.500 3.780 2.745 4.509 0.009 1 0 "[ . ]" 1
48 1 5 GLN HB3 1 6 LYS H 3.900 . 4.500 3.718 2.643 4.171 . 0 0 "[ . ]" 1
49 1 5 GLN QG 1 6 LYS H 3.900 . 4.500 2.931 2.081 3.862 . 0 0 "[ . ]" 1
50 1 6 LYS H 1 6 LYS HA 2.500 . 2.900 2.924 2.909 2.950 0.050 1 0 "[ . ]" 1
51 1 6 LYS H 1 6 LYS HB2 3.900 . 4.500 3.483 2.425 3.983 . 0 0 "[ . ]" 1
52 1 6 LYS H 1 6 LYS HB3 3.900 . 4.500 3.273 2.422 3.647 . 0 0 "[ . ]" 1
53 1 6 LYS H 1 6 LYS QD 5.000 . 6.000 4.196 1.825 5.257 . 0 0 "[ . ]" 1
54 1 6 LYS H 1 6 LYS QE 5.000 . 6.000 4.529 3.638 5.231 . 0 0 "[ . ]" 1
55 1 6 LYS H 1 6 LYS QG 3.900 . 4.500 2.947 2.182 3.998 . 0 0 "[ . ]" 1
56 1 6 LYS H 1 7 GLU H 3.900 . 4.500 4.418 4.372 4.527 0.027 8 0 "[ . ]" 1
57 1 6 LYS HA 1 7 GLU H 3.900 . 4.500 2.406 2.254 2.591 . 0 0 "[ . ]" 1
58 1 6 LYS HB2 1 7 GLU H 3.900 . 4.500 2.974 2.233 4.198 . 0 0 "[ . ]" 1
59 1 6 LYS HB3 1 7 GLU H 3.900 . 4.500 3.528 2.304 3.982 . 0 0 "[ . ]" 1
60 1 6 LYS QD 1 7 GLU H 3.900 . 4.500 3.696 3.473 3.961 . 0 0 "[ . ]" 1
61 1 6 LYS QG 1 7 GLU H 3.900 . 4.500 3.228 1.855 3.961 . 0 0 "[ . ]" 1
62 1 7 GLU H 1 7 GLU HA 2.500 . 2.900 2.917 2.873 2.941 0.041 4 0 "[ . ]" 1
63 1 7 GLU H 1 7 GLU HB2 3.900 . 4.500 3.097 2.287 3.964 . 0 0 "[ . ]" 1
64 1 7 GLU H 1 7 GLU HB3 3.900 . 4.500 3.189 2.788 3.827 . 0 0 "[ . ]" 1
65 1 7 GLU H 1 7 GLU QG 3.900 . 4.500 3.611 2.245 4.115 . 0 0 "[ . ]" 1
66 1 7 GLU H 1 8 LYS H 3.900 . 4.500 4.307 3.977 4.428 . 0 0 "[ . ]" 1
67 1 7 GLU HB2 1 8 LYS H 3.900 . 4.500 3.787 2.009 4.463 . 0 0 "[ . ]" 1
68 1 7 GLU HB3 1 8 LYS H 3.900 . 4.500 3.517 2.293 4.336 . 0 0 "[ . ]" 1
69 1 7 GLU QG 1 8 LYS H 3.900 . 4.500 2.779 1.682 3.967 0.118 5 0 "[ . ]" 1
70 1 7 GLU QG 1 9 SER H 5.000 . 6.000 4.080 2.546 4.892 . 0 0 "[ . ]" 1
71 1 8 LYS H 1 8 LYS HA 2.500 . 2.900 2.781 2.294 2.944 0.044 7 0 "[ . ]" 1
72 1 8 LYS H 1 8 LYS HB2 3.900 . 4.500 2.915 2.197 3.843 . 0 0 "[ . ]" 1
73 1 8 LYS H 1 8 LYS HB3 3.900 . 4.500 3.378 2.528 4.069 . 0 0 "[ . ]" 1
74 1 8 LYS H 1 8 LYS QD 5.000 . 6.000 3.787 2.073 4.723 . 0 0 "[ . ]" 1
75 1 8 LYS H 1 8 LYS QE 5.000 . 6.000 4.489 3.900 5.218 . 0 0 "[ . ]" 1
76 1 8 LYS H 1 8 LYS QG 3.900 . 4.500 2.622 1.966 3.977 . 0 0 "[ . ]" 1
77 1 8 LYS H 1 9 SER H 3.900 . 4.500 3.513 2.691 4.529 0.029 6 0 "[ . ]" 1
78 1 8 LYS HA 1 9 SER H 3.900 . 4.500 3.079 2.178 3.574 . 0 0 "[ . ]" 1
79 1 9 SER H 1 9 SER HB2 3.900 . 4.500 3.232 2.663 3.901 . 0 0 "[ . ]" 1
80 1 9 SER H 1 9 SER HB3 3.900 . 4.500 3.404 2.786 3.917 . 0 0 "[ . ]" 1
81 1 9 SER H 1 10 ARG H 3.900 . 4.500 3.398 1.966 4.434 . 0 0 "[ . ]" 1
82 1 9 SER H 1 11 LEU H 5.000 . 6.000 5.512 3.963 6.006 0.006 6 0 "[ . ]" 1
83 1 9 SER HA 1 10 ARG H 3.900 . 4.500 2.936 2.169 3.573 . 0 0 "[ . ]" 1
84 1 9 SER HB3 1 10 ARG H 3.900 . 4.500 3.279 2.177 4.263 . 0 0 "[ . ]" 1
85 1 10 ARG H 1 10 ARG HE 5.000 . 6.000 4.700 3.897 5.242 . 0 0 "[ . ]" 1
86 1 10 ARG HA 1 10 ARG HE 5.000 . 6.000 4.636 2.116 5.932 . 0 0 "[ . ]" 1
87 1 10 ARG HA 1 11 LEU H 3.900 . 4.500 2.831 2.144 3.568 . 0 0 "[ . ]" 1
88 1 10 ARG HB2 1 10 ARG HE 5.000 . 6.000 3.599 2.336 4.637 . 0 0 "[ . ]" 1
89 1 10 ARG HB2 1 11 LEU H 3.900 . 4.500 3.471 2.204 4.498 . 0 0 "[ . ]" 1
90 1 10 ARG HB3 1 10 ARG HE 5.000 . 6.000 3.750 2.294 4.389 . 0 0 "[ . ]" 1
91 1 10 ARG HB3 1 11 LEU H 3.900 . 4.500 3.722 2.116 4.316 . 0 0 "[ . ]" 1
92 1 10 ARG QD 1 10 ARG HE 2.500 . 2.900 2.426 2.238 2.507 . 0 0 "[ . ]" 1
93 1 10 ARG QG 1 11 LEU H 3.900 . 4.500 3.279 1.852 3.907 . 0 0 "[ . ]" 1
94 1 11 LEU H 1 11 LEU HG 3.900 . 4.500 4.393 3.859 4.548 0.048 6 0 "[ . ]" 1
95 1 11 LEU QB 1 12 GLN H 3.900 . 4.500 3.429 2.825 3.636 . 0 0 "[ . ]" 1
96 1 11 LEU HG 1 12 GLN H 5.000 . 6.000 2.312 1.811 4.406 . 0 0 "[ . ]" 1
97 1 12 GLN H 1 12 GLN HA 2.500 . 2.900 2.944 2.938 2.951 0.051 1 0 "[ . ]" 1
98 1 12 GLN H 1 12 GLN HB2 3.900 . 4.500 2.923 2.472 3.694 . 0 0 "[ . ]" 1
99 1 12 GLN H 1 12 GLN HB3 3.900 . 4.500 3.503 2.958 3.893 . 0 0 "[ . ]" 1
100 1 12 GLN H 1 13 GLY H 3.900 . 4.500 4.262 3.901 4.474 . 0 0 "[ . ]" 1
101 1 12 GLN HA 1 13 GLY H 3.900 . 4.500 2.210 2.139 2.394 . 0 0 "[ . ]" 1
102 1 12 GLN HB2 1 13 GLY H 5.000 . 6.000 4.053 3.503 4.656 . 0 0 "[ . ]" 1
103 1 12 GLN HB3 1 13 GLY H 3.900 . 4.500 3.575 2.769 4.293 . 0 0 "[ . ]" 1
104 1 13 GLY H 1 15 VAL H 5.000 . 6.000 6.030 5.999 6.059 0.059 3 0 "[ . ]" 1
105 1 13 GLY QA 1 14 GLY H 3.900 . 4.500 2.275 2.185 2.303 . 0 0 "[ . ]" 1
106 1 14 GLY H 1 15 VAL H 3.900 . 4.500 4.551 4.521 4.575 0.075 6 0 "[ . ]" 1
107 1 14 GLY QA 1 15 VAL H 5.000 . 6.000 2.144 2.134 2.149 . 0 0 "[ . ]" 1
108 1 15 VAL H 1 15 VAL HB 3.900 . 4.500 3.605 3.536 3.676 . 0 0 "[ . ]" 1
109 1 15 VAL H 1 16 LEU H 5.000 . 6.000 2.948 2.655 3.134 . 0 0 "[ . ]" 1
110 1 15 VAL HA 1 16 LEU H 3.900 . 4.500 3.528 3.489 3.560 . 0 0 "[ . ]" 1
111 1 15 VAL HA 1 18 ASN H 5.000 . 6.000 3.258 3.068 3.472 . 0 0 "[ . ]" 1
112 1 15 VAL HB 1 16 LEU H 3.900 . 4.500 3.477 3.242 3.766 . 0 0 "[ . ]" 1
113 1 15 VAL HB 1 19 GLU HA 5.000 . 6.000 6.003 5.829 6.049 0.049 8 0 "[ . ]" 1
114 1 16 LEU H 1 17 VAL H 3.900 . 4.500 3.087 2.958 3.218 . 0 0 "[ . ]" 1
115 1 16 LEU HA 1 17 VAL H 3.900 . 4.500 3.577 3.555 3.584 . 0 0 "[ . ]" 1
116 1 17 VAL HA 1 18 ASN H 5.000 . 6.000 3.512 3.475 3.543 . 0 0 "[ . ]" 1
117 1 17 VAL HA 1 20 ILE H 5.000 . 6.000 3.483 3.295 3.651 . 0 0 "[ . ]" 1
118 1 17 VAL HA 1 21 LEU H 5.000 . 6.000 3.234 3.015 3.386 . 0 0 "[ . ]" 1
119 1 17 VAL HA 1 21 LEU HG 5.000 . 6.000 5.919 5.658 6.032 0.032 2 0 "[ . ]" 1
120 1 18 ASN H 1 18 ASN HB3 3.900 . 4.500 2.771 2.409 3.123 . 0 0 "[ . ]" 1
121 1 18 ASN H 1 20 ILE H 5.000 . 6.000 4.063 3.882 4.283 . 0 0 "[ . ]" 1
122 1 18 ASN HA 1 19 GLU H 3.900 . 4.500 3.516 3.504 3.530 . 0 0 "[ . ]" 1
123 1 18 ASN HB2 1 19 GLU H 5.000 . 6.000 3.719 3.430 4.050 . 0 0 "[ . ]" 1
124 1 18 ASN HB3 1 19 GLU H 5.000 . 6.000 2.789 2.657 2.970 . 0 0 "[ . ]" 1
125 1 19 GLU H 1 19 GLU HG2 5.000 . 6.000 4.333 4.278 4.390 . 0 0 "[ . ]" 1
126 1 19 GLU H 1 19 GLU HG3 5.000 . 6.000 4.505 4.479 4.528 . 0 0 "[ . ]" 1
127 1 19 GLU HA 1 21 LEU H 5.000 . 6.000 4.787 4.730 4.923 . 0 0 "[ . ]" 1
128 1 19 GLU HA 1 23 HIS H 5.000 . 6.000 5.645 5.564 5.812 . 0 0 "[ . ]" 1
129 1 19 GLU HG2 1 23 HIS HD2 5.000 . 6.000 6.029 6.014 6.056 0.056 6 0 "[ . ]" 1
130 1 19 GLU HG3 1 23 HIS HD2 5.000 . 6.000 6.025 6.015 6.045 0.045 2 0 "[ . ]" 1
131 1 20 ILE H 1 23 HIS HE1 5.000 . 6.000 6.124 6.102 6.144 0.144 4 0 "[ . ]" 1
132 1 20 ILE HA 1 21 LEU H 5.000 . 6.000 3.577 3.569 3.588 . 0 0 "[ . ]" 1
133 1 20 ILE HA 1 23 HIS HD2 5.000 . 6.000 4.912 4.790 5.068 . 0 0 "[ . ]" 1
134 1 20 ILE HA 1 23 HIS HE1 5.000 . 6.000 3.514 3.482 3.550 . 0 0 "[ . ]" 1
135 1 21 LEU HA 1 21 LEU HG 3.900 . 4.500 3.507 3.503 3.510 . 0 0 "[ . ]" 1
136 1 21 LEU HA 1 22 ASN H 5.000 . 6.000 3.447 3.440 3.457 . 0 0 "[ . ]" 1
137 1 21 LEU HA 1 23 HIS H 5.000 . 6.000 3.509 3.450 3.551 . 0 0 "[ . ]" 1
138 1 21 LEU HA 1 23 HIS HD2 5.000 . 6.000 4.880 4.824 4.907 . 0 0 "[ . ]" 1
139 1 22 ASN H 1 22 ASN HB3 3.900 . 4.500 3.377 3.351 3.390 . 0 0 "[ . ]" 1
140 1 22 ASN HB2 1 23 HIS H 5.000 . 6.000 3.368 3.336 3.435 . 0 0 "[ . ]" 1
141 1 22 ASN HB2 1 23 HIS HD2 5.000 . 6.000 3.284 3.198 3.348 . 0 0 "[ . ]" 1
142 1 22 ASN HB2 1 23 HIS HE1 5.000 . 6.000 6.059 6.023 6.077 0.077 5 0 "[ . ]" 1
143 1 22 ASN HB3 1 23 HIS H 5.000 . 6.000 2.729 2.683 2.816 . 0 0 "[ . ]" 1
144 1 22 ASN HB3 1 23 HIS HD2 3.900 . 4.500 2.239 2.188 2.280 . 0 0 "[ . ]" 1
145 1 22 ASN HB3 1 23 HIS HE1 5.000 . 6.000 6.045 6.011 6.058 0.058 2 0 "[ . ]" 1
146 1 23 HIS H 1 23 HIS HD2 5.000 . 6.000 1.773 1.755 1.792 0.045 2 0 "[ . ]" 1
147 1 23 HIS H 1 23 HIS HE1 5.000 . 6.000 4.453 4.437 4.466 . 0 0 "[ . ]" 1
148 1 23 HIS HA 1 23 HIS HD2 3.900 . 4.500 2.865 2.802 2.997 . 0 0 "[ . ]" 1
149 1 23 HIS HB2 1 23 HIS HD2 3.900 . 4.500 3.887 3.873 3.916 . 0 0 "[ . ]" 1
150 1 23 HIS HB3 1 23 HIS HD2 3.900 . 4.500 3.522 3.483 3.542 . 0 0 "[ . ]" 1
151 1 23 HIS HB3 1 23 HIS HE1 5.000 . 6.000 5.047 5.041 5.062 . 0 0 "[ . ]" 1
152 1 26 ARG HA 1 26 ARG HE 5.000 . 6.000 4.549 3.674 5.406 . 0 0 "[ . ]" 1
153 1 26 ARG QD 1 26 ARG HE 2.500 . 2.900 2.378 2.219 2.484 . 0 0 "[ . ]" 1
154 1 26 ARG QD 1 27 ALA H 3.900 . 4.500 3.513 2.423 4.046 . 0 0 "[ . ]" 1
155 1 27 ALA H 1 27 ALA HA 2.500 . 2.900 2.884 2.780 2.952 0.052 8 0 "[ . ]" 1
156 1 27 ALA H 1 28 THR H 3.900 . 4.500 4.246 3.748 4.607 0.107 5 0 "[ . ]" 1
157 1 27 ALA HA 1 30 ILE H 5.000 . 6.000 4.877 4.518 5.618 . 0 0 "[ . ]" 1
158 1 28 THR H 1 28 THR HA 2.500 . 2.900 2.852 2.774 2.900 . 0 0 "[ . ]" 1
159 1 28 THR H 1 28 THR HB 3.900 . 4.500 3.256 2.450 3.612 . 0 0 "[ . ]" 1
160 1 28 THR H 1 29 GLN H 3.900 . 4.500 2.563 2.351 2.789 . 0 0 "[ . ]" 1
161 1 28 THR H 1 30 ILE H 5.000 . 6.000 4.362 4.122 4.626 . 0 0 "[ . ]" 1
162 1 28 THR HA 1 29 GLN H 3.900 . 4.500 3.368 3.244 3.456 . 0 0 "[ . ]" 1
163 1 28 THR HB 1 29 GLN H 3.900 . 4.500 4.041 3.367 4.384 . 0 0 "[ . ]" 1
164 1 29 GLN H 1 29 GLN HB2 3.900 . 4.500 2.317 2.110 2.795 . 0 0 "[ . ]" 1
165 1 29 GLN H 1 29 GLN HB3 3.900 . 4.500 2.987 2.377 3.532 . 0 0 "[ . ]" 1
166 1 29 GLN HA 1 30 ILE H 3.900 . 4.500 3.326 3.043 3.503 . 0 0 "[ . ]" 1
167 1 29 GLN HB2 1 30 ILE H 5.000 . 6.000 3.942 3.342 4.371 . 0 0 "[ . ]" 1
168 1 29 GLN HB3 1 31 PRO QD 5.000 . 6.000 3.864 3.312 5.195 . 0 0 "[ . ]" 1
169 1 30 ILE HA 1 33 TYR QD 5.000 . 6.000 4.568 3.497 5.193 . 0 0 "[ . ]" 1
170 1 30 ILE HA 1 33 TYR QE 5.000 . 6.000 4.819 4.490 5.169 . 0 0 "[ . ]" 1
171 1 30 ILE QG 1 33 TYR QD 5.000 . 6.000 4.089 3.506 4.658 . 0 0 "[ . ]" 1
172 1 30 ILE QG 1 33 TYR QE 5.000 . 6.000 3.488 2.598 4.626 . 0 0 "[ . ]" 1
173 1 31 PRO HA 1 32 SER H 5.000 . 6.000 3.540 3.429 3.568 . 0 0 "[ . ]" 1
174 1 31 PRO QB 1 32 SER H 3.900 . 4.500 2.330 1.713 2.801 0.087 6 0 "[ . ]" 1
175 1 32 SER H 1 32 SER HA 2.500 . 2.900 2.820 2.789 2.938 0.038 6 0 "[ . ]" 1
176 1 32 SER H 1 32 SER HB2 3.900 . 4.500 3.928 3.669 4.031 . 0 0 "[ . ]" 1
177 1 32 SER H 1 32 SER HB3 3.900 . 4.500 3.526 3.062 3.681 . 0 0 "[ . ]" 1
178 1 32 SER H 1 33 TYR H 3.900 . 4.500 3.557 3.474 3.890 . 0 0 "[ . ]" 1
179 1 32 SER H 1 34 LYS H 5.000 . 6.000 6.105 5.984 6.166 0.166 1 0 "[ . ]" 1
180 1 32 SER HB2 1 33 TYR H 3.900 . 4.500 3.770 3.673 4.230 . 0 0 "[ . ]" 1
181 1 32 SER HB2 1 33 TYR QD 5.000 . 6.000 4.513 3.927 5.051 . 0 0 "[ . ]" 1
182 1 32 SER HB2 1 33 TYR QE 5.000 . 6.000 5.088 4.646 5.478 . 0 0 "[ . ]" 1
183 1 32 SER HB3 1 33 TYR H 5.000 . 6.000 4.294 4.252 4.376 . 0 0 "[ . ]" 1
184 1 32 SER HB3 1 33 TYR QD 5.000 . 6.000 5.078 4.870 5.480 . 0 0 "[ . ]" 1
185 1 32 SER HB3 1 34 LYS H 5.000 . 6.000 5.943 5.668 6.053 0.053 3 0 "[ . ]" 1
186 1 33 TYR H 1 33 TYR HA 2.500 . 2.900 2.843 2.813 2.876 . 0 0 "[ . ]" 1
187 1 33 TYR H 1 33 TYR HB2 3.900 . 4.500 3.286 3.168 3.371 . 0 0 "[ . ]" 1
188 1 33 TYR H 1 33 TYR HB3 3.900 . 4.500 3.169 3.084 3.268 . 0 0 "[ . ]" 1
189 1 33 TYR H 1 33 TYR QD 5.000 . 6.000 1.935 1.802 2.055 . 0 0 "[ . ]" 1
190 1 33 TYR H 1 33 TYR QE 5.000 . 6.000 3.177 3.104 3.234 . 0 0 "[ . ]" 1
191 1 33 TYR H 1 35 LYS H 5.000 . 6.000 4.021 3.655 4.368 . 0 0 "[ . ]" 1
192 1 33 TYR HA 1 33 TYR QD 3.900 . 4.500 3.427 3.199 3.538 . 0 0 "[ . ]" 1
193 1 33 TYR HA 1 33 TYR QE 5.000 . 6.000 5.333 5.281 5.392 . 0 0 "[ . ]" 1
194 1 33 TYR HA 1 34 LYS H 3.900 . 4.500 3.545 3.521 3.568 . 0 0 "[ . ]" 1
195 1 33 TYR HA 1 37 ILE H 5.000 . 6.000 5.731 5.110 6.043 0.043 3 0 "[ . ]" 1
196 1 33 TYR HB3 1 34 LYS H 3.900 . 4.500 3.658 3.537 3.946 . 0 0 "[ . ]" 1
197 1 33 TYR QD 1 34 LYS H 3.900 . 4.500 1.984 1.514 2.849 0.286 3 0 "[ . ]" 1
198 1 33 TYR QD 1 35 LYS H 5.000 . 6.000 3.650 2.789 4.956 . 0 0 "[ . ]" 1
199 1 33 TYR QE 1 34 LYS H 5.000 . 6.000 3.941 3.746 4.126 . 0 0 "[ . ]" 1
200 1 33 TYR QE 1 35 LYS H 5.000 . 6.000 4.917 4.236 5.758 . 0 0 "[ . ]" 1
201 1 34 LYS H 1 34 LYS HD2 5.000 . 6.000 3.402 1.772 4.614 0.028 4 0 "[ . ]" 1
202 1 34 LYS H 1 34 LYS HD3 5.000 . 6.000 3.237 1.829 4.381 . 0 0 "[ . ]" 1
203 1 34 LYS H 1 34 LYS QE 5.000 . 6.000 3.850 2.960 4.350 . 0 0 "[ . ]" 1
204 1 34 LYS H 1 34 LYS QG 3.900 . 4.500 2.161 1.615 3.160 0.185 8 0 "[ . ]" 1
205 1 34 LYS H 1 35 LYS H 3.900 . 4.500 2.711 2.579 2.889 . 0 0 "[ . ]" 1
206 1 34 LYS HA 1 35 LYS H 3.900 . 4.500 3.561 3.526 3.592 . 0 0 "[ . ]" 1
207 1 34 LYS HA 1 37 ILE H 5.000 . 6.000 2.845 2.727 2.966 . 0 0 "[ . ]" 1
208 1 34 LYS QB 1 37 ILE H 3.900 . 4.500 4.091 3.980 4.160 . 0 0 "[ . ]" 1
209 1 34 LYS HD3 1 37 ILE H 5.000 . 6.000 5.654 4.227 6.026 0.026 2 0 "[ . ]" 1
210 1 34 LYS QG 1 35 LYS H 5.000 . 6.000 3.083 1.716 4.181 0.084 1 0 "[ . ]" 1
211 1 35 LYS H 1 35 LYS HB2 3.900 . 4.500 2.515 2.173 3.297 . 0 0 "[ . ]" 1
212 1 35 LYS H 1 35 LYS HB3 3.900 . 4.500 3.126 2.541 3.486 . 0 0 "[ . ]" 1
213 1 35 LYS H 1 35 LYS QD 5.000 . 6.000 4.196 3.700 4.516 . 0 0 "[ . ]" 1
214 1 35 LYS H 1 37 ILE H 5.000 . 6.000 4.481 4.129 4.616 . 0 0 "[ . ]" 1
215 1 35 LYS HA 1 36 LEU H 3.900 . 4.500 3.520 3.500 3.536 . 0 0 "[ . ]" 1
216 1 36 LEU H 1 37 ILE H 3.900 . 4.500 2.620 2.424 2.752 . 0 0 "[ . ]" 1
217 1 36 LEU HA 1 37 ILE H 3.900 . 4.500 3.552 3.515 3.571 . 0 0 "[ . ]" 1
218 1 36 LEU HA 1 39 TYR QD 5.000 . 6.000 5.046 4.914 5.384 . 0 0 "[ . ]" 1
219 1 37 ILE H 1 37 ILE HB 3.900 . 4.500 2.319 2.238 2.668 . 0 0 "[ . ]" 1
220 1 37 ILE H 1 37 ILE HG12 3.900 . 4.500 4.170 2.195 4.635 0.135 3 0 "[ . ]" 1
221 1 37 ILE H 1 37 ILE HG13 3.900 . 4.500 4.024 3.430 4.532 0.032 8 0 "[ . ]" 1
222 1 37 ILE H 1 38 MET H 3.900 . 4.500 3.252 3.124 3.310 . 0 0 "[ . ]" 1
223 1 37 ILE HA 1 38 MET H 3.900 . 4.500 3.560 3.538 3.570 . 0 0 "[ . ]" 1
224 1 37 ILE HA 1 39 TYR QD 5.000 . 6.000 4.684 4.208 5.295 . 0 0 "[ . ]" 1
225 1 37 ILE HB 1 38 MET H 3.900 . 4.500 3.422 2.525 3.727 . 0 0 "[ . ]" 1
226 1 38 MET H 1 38 MET HB2 3.900 . 4.500 2.517 2.168 2.926 . 0 0 "[ . ]" 1
227 1 38 MET H 1 38 MET HB3 3.900 . 4.500 3.033 2.462 3.610 . 0 0 "[ . ]" 1
228 1 38 MET H 1 38 MET HG2 3.900 . 4.500 4.314 3.275 4.528 0.028 8 0 "[ . ]" 1
229 1 38 MET H 1 38 MET HG3 3.900 . 4.500 3.979 3.450 4.603 0.103 7 0 "[ . ]" 1
230 1 38 MET H 1 39 TYR H 3.900 . 4.500 4.300 4.255 4.330 . 0 0 "[ . ]" 1
231 1 38 MET HA 1 39 TYR H 3.900 . 4.500 2.155 2.141 2.178 . 0 0 "[ . ]" 1
232 1 38 MET HB2 1 39 TYR H 3.900 . 4.500 4.487 4.383 4.570 0.070 5 0 "[ . ]" 1
233 1 38 MET HB3 1 39 TYR H 3.900 . 4.500 4.017 3.666 4.383 . 0 0 "[ . ]" 1
234 1 38 MET HG2 1 39 TYR H 5.000 . 6.000 3.949 3.157 4.412 . 0 0 "[ . ]" 1
235 1 38 MET HG3 1 39 TYR H 5.000 . 6.000 4.036 2.855 5.541 . 0 0 "[ . ]" 1
236 1 39 TYR H 1 39 TYR HA 2.500 . 2.900 2.924 2.909 2.944 0.044 2 0 "[ . ]" 1
237 1 39 TYR H 1 39 TYR HB2 3.900 . 4.500 2.525 2.287 2.758 . 0 0 "[ . ]" 1
238 1 39 TYR H 1 39 TYR HB3 3.900 . 4.500 3.606 3.316 3.668 . 0 0 "[ . ]" 1
239 1 39 TYR H 1 39 TYR QD 5.000 . 6.000 2.054 1.666 3.969 0.134 7 0 "[ . ]" 1
240 1 39 TYR HA 1 39 TYR QD 3.900 . 4.500 3.025 2.204 3.167 . 0 0 "[ . ]" 1
241 1 39 TYR HA 1 39 TYR QE 5.000 . 6.000 4.651 4.098 4.880 . 0 0 "[ . ]" 1
242 1 39 TYR HB2 1 39 TYR QE 3.900 . 4.500 4.451 4.395 4.473 . 0 0 "[ . ]" 1
243 1 39 TYR HB3 1 39 TYR QE 3.900 . 4.500 4.410 4.393 4.495 . 0 0 "[ . ]" 1
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