NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
378263 |
1h3h   |
5388 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1h3h
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 195
_Distance_constraint_stats_list.Viol_count 145
_Distance_constraint_stats_list.Viol_total 321.369
_Distance_constraint_stats_list.Viol_max 0.703
_Distance_constraint_stats_list.Viol_rms 0.0337
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0041
_Distance_constraint_stats_list.Viol_average_violations_only 0.1108
_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]"
1 2 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 0.373 0.087 8 0 "[ . 1 . 2]"
1 8 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 LEU 0.534 0.166 14 0 "[ . 1 . 2]"
1 10 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 GLU 6.167 0.357 13 0 "[ . 1 . 2]"
1 14 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LEU 1.373 0.703 5 1 "[ + 1 . 2]"
1 16 GLU 5.769 0.357 13 0 "[ . 1 . 2]"
1 17 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ASP 0.558 0.504 12 1 "[ . 1 + . 2]"
1 19 GLU 0.552 0.504 12 1 "[ . 1 + . 2]"
1 20 LEU 3.334 0.703 5 1 "[ + 1 . 2]"
1 21 GLY 1.934 0.468 13 0 "[ . 1 . 2]"
1 22 PHE 0.398 0.056 4 0 "[ . 1 . 2]"
1 23 ARG 0.373 0.087 8 0 "[ . 1 . 2]"
1 24 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLY 0.373 0.087 8 0 "[ . 1 . 2]"
1 26 GLU 0.398 0.056 4 0 "[ . 1 . 2]"
1 27 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 VAL 1.934 0.468 13 0 "[ . 1 . 2]"
1 29 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 VAL 0.096 0.059 8 0 "[ . 1 . 2]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ASP 0.028 0.028 19 0 "[ . 1 . 2]"
1 33 SER 0.124 0.059 8 0 "[ . 1 . 2]"
1 34 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ASN 0.057 0.024 14 0 "[ . 1 . 2]"
1 36 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 TRP 0.213 0.076 12 0 "[ . 1 . 2]"
1 39 TRP 0.152 0.059 8 0 "[ . 1 . 2]"
1 40 THR 0.057 0.024 14 0 "[ . 1 . 2]"
1 41 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ARG 2.753 0.614 10 1 "[ . + . 2]"
1 43 LEU 1.608 0.128 9 0 "[ . 1 . 2]"
1 44 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 ASN 2.753 0.614 10 1 "[ . + . 2]"
1 46 LYS 0.033 0.027 9 0 "[ . 1 . 2]"
1 47 LEU 1.172 0.614 10 1 "[ . + . 2]"
1 48 GLY 0.006 0.006 3 0 "[ . 1 . 2]"
1 49 LEU 0.602 0.093 7 0 "[ . 1 . 2]"
1 50 PHE 5.769 0.357 13 0 "[ . 1 . 2]"
1 51 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 53 ASN 1.353 0.374 13 0 "[ . 1 . 2]"
1 54 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
2 1 ALA 1.353 0.374 13 0 "[ . 1 . 2]"
2 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 SER 1.887 0.374 13 0 "[ . 1 . 2]"
2 4 ILE 0.534 0.166 14 0 "[ . 1 . 2]"
2 5 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
2 6 ARG 1.373 0.703 5 1 "[ + 1 . 2]"
2 7 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 8 THR 0.213 0.076 12 0 "[ . 1 . 2]"
2 9 LYS 1.367 0.504 12 1 "[ . 1 + . 2]"
2 10 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 11 ALA 0.000 0.000 . 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 ARG HA 3.300 . 4.700 3.736 3.676 3.836 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 2 ARG HB2 4.100 . 6.000 4.108 3.704 4.413 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 1 2 ARG HB3 4.300 . 6.000 4.507 4.276 4.799 . 0 0 "[ . 1 . 2]" 1
4 1 3 VAL HA 1 5 TRP H 3.600 . 5.200 3.876 3.597 4.072 . 0 0 "[ . 1 . 2]" 1
5 1 3 VAL HA 1 57 PRO HB2 2.900 . 3.900 2.773 2.548 2.857 . 0 0 "[ . 1 . 2]" 1
6 1 3 VAL HA 1 57 PRO HB3 3.300 . 4.700 3.195 2.663 3.522 . 0 0 "[ . 1 . 2]" 1
7 1 3 VAL HA 1 58 MET H 4.400 . 6.000 4.392 3.791 5.326 . 0 0 "[ . 1 . 2]" 1
8 1 3 VAL MG1 1 5 TRP H 3.700 . 5.400 3.884 3.307 4.153 . 0 0 "[ . 1 . 2]" 1
9 1 3 VAL MG1 1 5 TRP HB2 4.300 . 6.000 4.770 4.126 5.072 . 0 0 "[ . 1 . 2]" 1
10 1 3 VAL MG1 1 5 TRP HB3 4.000 . 6.000 5.097 4.888 5.406 . 0 0 "[ . 1 . 2]" 1
11 1 3 VAL MG1 1 58 MET H 3.800 . 5.600 4.013 3.254 4.702 . 0 0 "[ . 1 . 2]" 1
12 1 4 ARG HA 1 5 TRP H 2.900 . 4.000 2.515 2.416 2.638 . 0 0 "[ . 1 . 2]" 1
13 1 4 ARG HG2 1 30 VAL MG1 3.500 . 5.000 4.469 4.277 4.683 . 0 0 "[ . 1 . 2]" 1
14 1 4 ARG HG3 1 5 TRP HZ2 4.000 . 6.000 4.393 3.161 4.912 . 0 0 "[ . 1 . 2]" 1
15 1 5 TRP HA 1 6 ALA MB 3.600 . 5.200 3.699 3.618 3.772 . 0 0 "[ . 1 . 2]" 1
16 1 5 TRP HB2 1 57 PRO HG3 4.000 . 6.000 3.532 3.411 3.684 . 0 0 "[ . 1 . 2]" 1
17 1 5 TRP HB3 1 58 MET ME 3.700 . 5.400 4.266 3.714 4.737 . 0 0 "[ . 1 . 2]" 1
18 1 5 TRP HB3 1 58 MET HG2 4.100 . 6.000 4.238 2.691 5.586 . 0 0 "[ . 1 . 2]" 1
19 1 5 TRP HB3 1 58 MET HG3 3.600 . 5.300 3.343 2.306 4.958 . 0 0 "[ . 1 . 2]" 1
20 1 5 TRP HB3 1 57 PRO HG3 4.200 . 6.000 3.657 2.843 4.173 . 0 0 "[ . 1 . 2]" 1
21 1 5 TRP HE1 1 57 PRO HG3 4.700 . 6.000 5.576 4.909 5.958 . 0 0 "[ . 1 . 2]" 1
22 1 6 ALA H 1 7 ARG H 3.900 . 5.800 3.827 3.503 3.942 . 0 0 "[ . 1 . 2]" 1
23 1 6 ALA H 1 20 LEU MD2 4.100 . 6.000 4.864 3.480 5.235 . 0 0 "[ . 1 . 2]" 1
24 1 6 ALA H 1 28 VAL HA 3.500 . 5.100 3.652 3.577 3.710 . 0 0 "[ . 1 . 2]" 1
25 1 6 ALA MB 1 22 PHE HZ 3.200 . 4.500 3.765 3.636 3.931 . 0 0 "[ . 1 . 2]" 1
26 1 6 ALA MB 1 28 VAL HA 3.600 . 5.300 3.715 2.659 4.325 . 0 0 "[ . 1 . 2]" 1
27 1 6 ALA MB 1 29 GLU H 4.100 . 6.000 4.232 4.144 4.313 . 0 0 "[ . 1 . 2]" 1
28 1 7 ARG H 1 7 ARG HG2 3.300 . 4.700 3.788 3.748 3.851 . 0 0 "[ . 1 . 2]" 1
29 1 7 ARG H 1 7 ARG HG3 3.900 . 5.800 4.361 3.995 4.538 . 0 0 "[ . 1 . 2]" 1
30 1 7 ARG H 1 8 ALA H 3.500 . 5.000 3.958 3.851 3.993 . 0 0 "[ . 1 . 2]" 1
31 1 7 ARG H 1 27 VAL MG1 3.700 . 5.400 4.402 4.020 4.811 . 0 0 "[ . 1 . 2]" 1
32 1 7 ARG H 1 57 PRO HA 2.200 . 2.800 2.367 2.055 2.428 . 0 0 "[ . 1 . 2]" 1
33 1 7 ARG H 1 57 PRO HG2 4.500 . 6.000 4.755 4.638 5.251 . 0 0 "[ . 1 . 2]" 1
34 1 7 ARG H 1 57 PRO HG3 4.100 . 6.000 4.354 4.276 4.595 . 0 0 "[ . 1 . 2]" 1
35 1 7 ARG HA 1 7 ARG HB2 3.100 . 4.300 2.319 2.288 2.355 . 0 0 "[ . 1 . 2]" 1
36 1 7 ARG HA 1 8 ALA MB 3.400 . 4.900 3.751 3.680 3.803 . 0 0 "[ . 1 . 2]" 1
37 1 7 ARG HA 1 25 GLY H 4.500 . 6.000 5.740 5.481 5.835 . 0 0 "[ . 1 . 2]" 1
38 1 7 ARG HB2 1 56 ALA H 4.000 . 6.000 5.075 4.993 5.180 . 0 0 "[ . 1 . 2]" 1
39 1 7 ARG HB2 1 28 VAL H 3.600 . 5.200 4.003 3.820 4.219 . 0 0 "[ . 1 . 2]" 1
40 1 7 ARG HB2 1 25 GLY H 5.000 . 6.000 5.936 5.595 6.087 0.087 8 0 "[ . 1 . 2]" 1
41 1 7 ARG HB2 1 26 GLU H 4.000 . 6.000 5.011 4.926 5.122 . 0 0 "[ . 1 . 2]" 1
42 1 8 ALA H 1 27 VAL H 4.000 . 6.000 4.221 4.053 4.296 . 0 0 "[ . 1 . 2]" 1
43 1 9 LEU MD1 2 3 SER HA 2.500 . 6.000 6.026 5.981 6.166 0.166 14 0 "[ . 1 . 2]" 1
44 1 10 TYR HA 1 24 SER HB2 2.900 . 3.900 2.755 2.450 3.291 . 0 0 "[ . 1 . 2]" 1
45 1 10 TYR HA 1 24 SER HA 3.100 . 4.300 3.322 3.092 3.581 . 0 0 "[ . 1 . 2]" 1
46 1 11 ASP HA 1 23 ARG HG2 3.500 . 5.000 3.779 3.373 4.752 . 0 0 "[ . 1 . 2]" 1
47 1 11 ASP HA 1 23 ARG HG3 3.400 . 4.800 3.708 3.580 3.986 . 0 0 "[ . 1 . 2]" 1
48 1 12 PHE H 1 12 PHE QE 3.500 . 5.000 3.578 3.525 3.633 . 0 0 "[ . 1 . 2]" 1
49 1 12 PHE HA 1 51 PRO HG2 4.400 . 6.000 4.193 4.098 4.254 . 0 0 "[ . 1 . 2]" 1
50 1 12 PHE HA 1 51 PRO HG3 4.100 . 6.000 3.787 3.576 3.971 . 0 0 "[ . 1 . 2]" 1
51 1 12 PHE HB3 1 28 VAL MG2 5.500 . 6.000 5.019 4.766 5.295 . 0 0 "[ . 1 . 2]" 1
52 1 12 PHE HB3 1 43 LEU MD1 4.200 . 6.000 3.616 3.137 4.297 . 0 0 "[ . 1 . 2]" 1
53 1 12 PHE HB3 1 43 LEU MD2 4.200 . 6.000 4.868 4.308 5.475 . 0 0 "[ . 1 . 2]" 1
54 1 12 PHE HB3 1 51 PRO HG3 4.700 . 6.000 5.526 5.369 5.647 . 0 0 "[ . 1 . 2]" 1
55 1 12 PHE QD 1 50 PHE HB2 4.100 . 6.000 5.187 5.136 5.253 . 0 0 "[ . 1 . 2]" 1
56 1 12 PHE QE 1 24 SER H 4.200 . 6.000 5.496 5.255 5.742 . 0 0 "[ . 1 . 2]" 1
57 1 13 GLU H 1 22 PHE HB3 4.700 . 6.000 5.984 5.802 6.056 0.056 4 0 "[ . 1 . 2]" 1
58 1 13 GLU H 2 10 PRO HG2 2.400 . 6.000 5.775 5.644 5.815 . 0 0 "[ . 1 . 2]" 1
59 1 13 GLU QB 1 14 ALA MB 3.500 . 5.100 3.938 3.700 4.057 . 0 0 "[ . 1 . 2]" 1
60 1 13 GLU HB2 1 16 GLU H 4.700 . 6.000 6.288 6.207 6.357 0.357 13 0 "[ . 1 . 2]" 1
61 1 13 GLU HB3 1 22 PHE H 3.500 . 5.000 4.232 4.095 4.371 . 0 0 "[ . 1 . 2]" 1
62 1 13 GLU HG2 1 52 ALA H 5.200 . 6.000 5.088 4.906 5.272 . 0 0 "[ . 1 . 2]" 1
63 1 14 ALA HA 2 4 ILE MG 3.800 . 5.600 4.228 3.951 4.728 . 0 0 "[ . 1 . 2]" 1
64 1 15 LEU MD1 1 16 GLU HB2 3.600 . 5.200 3.310 2.782 4.088 . 0 0 "[ . 1 . 2]" 1
65 1 15 LEU MD1 1 16 GLU HG2 3.900 . 5.800 4.098 2.443 5.682 . 0 0 "[ . 1 . 2]" 1
66 1 15 LEU MD1 2 6 ARG HD2 4.200 . 6.000 3.338 2.268 3.819 . 0 0 "[ . 1 . 2]" 1
67 1 15 LEU MD1 2 6 ARG HE 4.400 . 6.000 3.480 2.273 3.983 . 0 0 "[ . 1 . 2]" 1
68 1 15 LEU MD1 2 6 ARG HG3 4.300 . 6.000 3.300 2.778 4.043 . 0 0 "[ . 1 . 2]" 1
69 1 15 LEU MD2 2 6 ARG HD2 2.600 . 6.000 5.526 4.881 6.703 0.703 5 1 "[ + 1 . 2]" 1
70 1 16 GLU HA 1 17 GLU HA 3.300 . 4.600 3.994 3.961 4.014 . 0 0 "[ . 1 . 2]" 1
71 1 16 GLU HA 1 17 GLU HB3 3.900 . 5.800 4.386 4.028 4.624 . 0 0 "[ . 1 . 2]" 1
72 1 16 GLU HA 1 17 GLU HG3 3.500 . 5.000 3.623 3.001 3.985 . 0 0 "[ . 1 . 2]" 1
73 1 16 GLU HA 1 18 ASP H 2.700 . 3.600 2.839 2.817 2.899 . 0 0 "[ . 1 . 2]" 1
74 1 16 GLU HB3 1 18 ASP HB3 3.900 . 5.800 3.918 3.362 4.690 . 0 0 "[ . 1 . 2]" 1
75 1 16 GLU HB3 2 6 ARG HE 3.200 . 4.500 3.620 3.161 3.863 . 0 0 "[ . 1 . 2]" 1
76 1 16 GLU QG 1 18 ASP H 3.000 . 4.100 3.359 1.999 3.842 . 0 0 "[ . 1 . 2]" 1
77 1 16 GLU QG 1 18 ASP HB3 4.000 . 6.000 4.536 3.698 5.013 . 0 0 "[ . 1 . 2]" 1
78 1 18 ASP HA 1 48 GLY H 5.000 . 6.000 5.855 5.712 6.006 0.006 3 0 "[ . 1 . 2]" 1
79 1 18 ASP HB2 1 19 GLU H 3.300 . 4.700 3.581 3.397 3.971 . 0 0 "[ . 1 . 2]" 1
80 1 18 ASP HB3 1 49 LEU MD2 3.600 . 5.200 3.514 3.036 4.126 . 0 0 "[ . 1 . 2]" 1
81 1 18 ASP HB3 2 9 LYS HE3 3.600 . 5.200 4.273 3.343 5.704 0.504 12 1 "[ . 1 + . 2]" 1
82 1 19 GLU HG3 1 49 LEU MD1 3.000 . 4.100 2.469 2.083 2.951 . 0 0 "[ . 1 . 2]" 1
83 1 20 LEU HB2 1 21 GLY HA3 4.400 . 6.000 5.573 5.175 5.719 . 0 0 "[ . 1 . 2]" 1
84 1 20 LEU HB3 1 21 GLY HA3 3.600 . 5.200 5.166 4.857 5.668 0.468 13 0 "[ . 1 . 2]" 1
85 1 20 LEU HB3 1 41 GLY H 4.300 . 6.000 4.376 4.200 4.636 . 0 0 "[ . 1 . 2]" 1
86 1 20 LEU HB3 1 50 PHE H 3.900 . 5.800 4.211 3.724 4.546 . 0 0 "[ . 1 . 2]" 1
87 1 20 LEU MD1 1 42 ARG H 3.900 . 5.800 4.686 3.910 5.207 . 0 0 "[ . 1 . 2]" 1
88 1 20 LEU MD1 1 43 LEU HB2 3.300 . 4.700 2.561 2.002 2.933 . 0 0 "[ . 1 . 2]" 1
89 1 20 LEU MD1 1 43 LEU HB3 2.600 . 3.400 2.084 1.773 2.776 0.027 9 0 "[ . 1 . 2]" 1
90 1 20 LEU MD1 1 45 ASN H 4.600 . 6.000 3.623 3.431 4.278 . 0 0 "[ . 1 . 2]" 1
91 1 20 LEU MD1 1 46 LYS H 3.700 . 5.400 3.398 3.198 3.575 . 0 0 "[ . 1 . 2]" 1
92 1 20 LEU MD1 1 47 LEU H 3.600 . 5.200 3.573 3.252 4.016 . 0 0 "[ . 1 . 2]" 1
93 1 20 LEU MD1 1 48 GLY H 3.200 . 4.500 3.848 3.524 4.340 . 0 0 "[ . 1 . 2]" 1
94 1 20 LEU MD1 1 48 GLY HA2 4.300 . 6.000 4.024 3.430 4.758 . 0 0 "[ . 1 . 2]" 1
95 1 22 PHE QD 1 51 PRO HG2 4.100 . 6.000 4.705 4.412 4.793 . 0 0 "[ . 1 . 2]" 1
96 1 22 PHE QD 1 51 PRO HG3 3.900 . 5.800 4.618 4.313 4.737 . 0 0 "[ . 1 . 2]" 1
97 1 22 PHE HZ 1 52 ALA HA 4.200 . 6.000 4.488 4.289 4.593 . 0 0 "[ . 1 . 2]" 1
98 1 26 GLU H 1 43 LEU MD1 3.900 . 5.800 4.881 4.295 5.196 . 0 0 "[ . 1 . 2]" 1
99 1 26 GLU HB2 1 27 VAL H 2.400 . 3.100 2.680 2.557 2.995 . 0 0 "[ . 1 . 2]" 1
100 1 28 VAL HA 1 29 GLU HB3 3.400 . 4.800 2.987 2.974 2.993 . 0 0 "[ . 1 . 2]" 1
101 1 29 GLU HG3 1 30 VAL HA 3.800 . 5.600 4.719 4.220 5.185 . 0 0 "[ . 1 . 2]" 1
102 1 30 VAL MG1 1 33 SER HB3 3.700 . 5.400 2.238 1.941 2.659 0.059 8 0 "[ . 1 . 2]" 1
103 1 30 VAL MG2 1 32 ASP HB2 4.500 . 6.000 5.436 5.223 5.590 . 0 0 "[ . 1 . 2]" 1
104 1 31 LEU HB3 1 32 ASP H 3.100 . 4.300 3.514 3.113 4.003 . 0 0 "[ . 1 . 2]" 1
105 1 31 LEU HB3 1 41 GLY HA3 5.100 . 6.000 3.473 3.232 3.690 . 0 0 "[ . 1 . 2]" 1
106 1 31 LEU HB3 1 42 ARG H 4.900 . 6.000 5.116 4.915 5.298 . 0 0 "[ . 1 . 2]" 1
107 1 32 ASP H 1 33 SER HB2 4.100 . 6.000 4.545 4.146 5.002 . 0 0 "[ . 1 . 2]" 1
108 1 32 ASP H 1 33 SER HB3 3.700 . 5.400 4.447 4.102 4.692 . 0 0 "[ . 1 . 2]" 1
109 1 32 ASP H 1 34 SER H 3.600 . 5.300 3.796 3.550 4.054 . 0 0 "[ . 1 . 2]" 1
110 1 32 ASP HB3 1 33 SER H 3.500 . 5.000 3.063 1.972 3.412 0.028 19 0 "[ . 1 . 2]" 1
111 1 33 SER HA 1 34 SER H 3.000 . 4.100 3.188 3.131 3.265 . 0 0 "[ . 1 . 2]" 1
112 1 35 ASN HB2 1 37 SER H 3.900 . 5.800 3.580 3.455 3.668 . 0 0 "[ . 1 . 2]" 1
113 1 35 ASN HB2 2 10 PRO HB2 5.000 . 6.000 5.586 5.498 5.712 . 0 0 "[ . 1 . 2]" 1
114 1 35 ASN HB3 1 37 SER H 2.800 . 3.800 2.199 2.158 2.242 . 0 0 "[ . 1 . 2]" 1
115 1 35 ASN HB3 1 38 TRP H 2.500 . 3.300 2.220 2.178 2.251 . 0 0 "[ . 1 . 2]" 1
116 1 35 ASN HB3 1 52 ALA H 4.200 . 6.000 5.372 5.215 5.558 . 0 0 "[ . 1 . 2]" 1
117 1 35 ASN HB3 2 9 LYS H 2.900 . 6.000 4.944 4.885 5.009 . 0 0 "[ . 1 . 2]" 1
118 1 35 ASN HB3 2 10 PRO HA 3.700 . 5.400 3.715 3.669 3.743 . 0 0 "[ . 1 . 2]" 1
119 1 35 ASN HB3 2 10 PRO HB3 3.300 . 4.700 3.879 3.842 3.916 . 0 0 "[ . 1 . 2]" 1
120 1 35 ASN HD21 1 39 TRP HB2 2.800 . 3.800 3.745 3.680 3.824 0.024 14 0 "[ . 1 . 2]" 1
121 1 35 ASN HD21 1 39 TRP HB3 3.300 . 4.700 2.822 2.699 2.950 . 0 0 "[ . 1 . 2]" 1
122 1 35 ASN HD21 2 10 PRO HG2 4.100 . 6.000 3.643 3.508 3.773 . 0 0 "[ . 1 . 2]" 1
123 1 35 ASN HD21 2 10 PRO HG3 3.000 . 4.100 2.409 2.224 2.529 . 0 0 "[ . 1 . 2]" 1
124 1 35 ASN HD22 1 36 PRO HD2 4.000 . 6.000 4.776 4.683 4.875 . 0 0 "[ . 1 . 2]" 1
125 1 36 PRO HB3 1 38 TRP H 4.200 . 6.000 5.721 5.528 5.903 . 0 0 "[ . 1 . 2]" 1
126 1 36 PRO HB3 1 39 TRP HE1 4.000 . 6.000 4.915 4.900 4.932 . 0 0 "[ . 1 . 2]" 1
127 1 36 PRO HD2 1 37 SER H 3.000 . 4.100 2.426 2.152 2.629 . 0 0 "[ . 1 . 2]" 1
128 1 37 SER H 1 37 SER HA 2.600 . 3.400 2.734 2.723 2.747 . 0 0 "[ . 1 . 2]" 1
129 1 37 SER H 1 37 SER HB2 2.500 . 3.300 2.650 2.412 2.829 . 0 0 "[ . 1 . 2]" 1
130 1 37 SER H 1 37 SER HB3 2.700 . 3.600 2.738 2.505 3.025 . 0 0 "[ . 1 . 2]" 1
131 1 37 SER H 2 8 THR MG 3.800 . 5.600 3.484 2.743 4.790 . 0 0 "[ . 1 . 2]" 1
132 1 37 SER H 2 10 PRO HG3 4.500 . 6.000 4.971 4.774 5.211 . 0 0 "[ . 1 . 2]" 1
133 1 37 SER HB3 2 2 PRO HB3 3.000 . 6.000 5.574 5.401 5.923 . 0 0 "[ . 1 . 2]" 1
134 1 37 SER HB3 2 4 ILE HB 4.300 . 6.000 5.169 5.018 5.290 . 0 0 "[ . 1 . 2]" 1
135 1 38 TRP HA 1 38 TRP HE1 3.600 . 5.300 4.952 4.853 5.097 . 0 0 "[ . 1 . 2]" 1
136 1 38 TRP HZ2 2 6 ARG H 3.800 . 5.600 4.059 3.965 4.190 . 0 0 "[ . 1 . 2]" 1
137 1 38 TRP HZ2 2 6 ARG HA 3.100 . 4.300 3.028 2.951 3.135 . 0 0 "[ . 1 . 2]" 1
138 1 38 TRP HZ2 2 9 LYS HE2 4.600 . 6.000 5.916 5.442 6.076 0.076 12 0 "[ . 1 . 2]" 1
139 1 39 TRP HA 1 40 THR H 2.400 . 3.100 2.170 2.141 2.197 . 0 0 "[ . 1 . 2]" 1
140 1 39 TRP HA 1 40 THR HB 3.000 . 4.100 2.986 2.957 2.995 . 0 0 "[ . 1 . 2]" 1
141 1 40 THR MG 2 10 PRO HB2 3.600 . 5.200 4.643 4.011 4.925 . 0 0 "[ . 1 . 2]" 1
142 1 40 THR MG 2 10 PRO HB3 3.600 . 5.200 4.875 4.369 5.153 . 0 0 "[ . 1 . 2]" 1
143 1 40 THR MG 2 10 PRO HG2 4.200 . 6.000 3.821 3.306 4.141 . 0 0 "[ . 1 . 2]" 1
144 1 40 THR MG 2 10 PRO HG3 4.300 . 6.000 4.705 4.428 4.940 . 0 0 "[ . 1 . 2]" 1
145 1 41 GLY H 1 42 ARG H 3.700 . 5.400 3.737 3.568 3.932 . 0 0 "[ . 1 . 2]" 1
146 1 42 ARG HA 1 42 ARG HB2 2.400 . 3.100 2.496 2.423 2.554 . 0 0 "[ . 1 . 2]" 1
147 1 42 ARG HB2 1 45 ASN HA 2.900 . 4.000 4.079 4.039 4.128 0.128 9 0 "[ . 1 . 2]" 1
148 1 42 ARG HB2 1 43 LEU H 2.400 . 3.100 2.332 2.150 2.563 . 0 0 "[ . 1 . 2]" 1
149 1 42 ARG HB2 1 46 LYS H 2.800 . 3.800 3.443 3.233 3.595 . 0 0 "[ . 1 . 2]" 1
150 1 42 ARG HD2 1 44 HIS H 4.000 . 6.000 4.945 4.619 5.244 . 0 0 "[ . 1 . 2]" 1
151 1 42 ARG HD2 1 47 LEU H 4.000 . 6.000 5.841 5.270 6.614 0.614 10 1 "[ . + . 2]" 1
152 1 42 ARG HG3 1 44 HIS H 4.000 . 6.000 4.108 3.770 4.267 . 0 0 "[ . 1 . 2]" 1
153 1 43 LEU HB3 1 45 ASN H 4.100 . 6.000 4.165 3.653 4.422 . 0 0 "[ . 1 . 2]" 1
154 1 46 LYS HA 1 46 LYS HG3 2.900 . 3.900 2.890 2.746 3.114 . 0 0 "[ . 1 . 2]" 1
155 1 48 GLY HA2 2 10 PRO HB3 2.700 . 6.000 5.033 4.908 5.166 . 0 0 "[ . 1 . 2]" 1
156 1 49 LEU MD1 2 9 LYS HA 2.900 . 3.900 2.674 2.629 2.721 . 0 0 "[ . 1 . 2]" 1
157 1 49 LEU MD1 2 9 LYS HG2 2.700 . 3.600 1.780 1.707 1.907 0.093 7 0 "[ . 1 . 2]" 1
158 1 49 LEU MD1 2 9 LYS HG3 3.500 . 5.100 2.699 2.576 2.787 . 0 0 "[ . 1 . 2]" 1
159 1 49 LEU MD1 2 10 PRO HB2 3.300 . 4.700 3.568 3.223 3.838 . 0 0 "[ . 1 . 2]" 1
160 1 49 LEU MD1 2 10 PRO HB3 3.700 . 5.500 4.620 4.314 4.887 . 0 0 "[ . 1 . 2]" 1
161 1 49 LEU MD2 2 10 PRO HD3 3.500 . 5.000 3.819 3.597 4.149 . 0 0 "[ . 1 . 2]" 1
162 1 50 PHE HB2 1 55 VAL MG2 3.300 . 4.600 3.655 3.435 3.789 . 0 0 "[ . 1 . 2]" 1
163 1 50 PHE HB3 1 51 PRO HB2 4.700 . 6.000 4.871 4.810 4.941 . 0 0 "[ . 1 . 2]" 1
164 1 50 PHE HB3 1 51 PRO HB3 4.300 . 6.000 5.645 5.611 5.680 . 0 0 "[ . 1 . 2]" 1
165 1 50 PHE HB3 1 51 PRO HG2 4.500 . 6.000 4.687 4.613 4.790 . 0 0 "[ . 1 . 2]" 1
166 1 50 PHE HB3 1 54 TYR QB 4.300 . 6.000 5.117 4.988 5.214 . 0 0 "[ . 1 . 2]" 1
167 1 50 PHE HB3 1 55 VAL MG1 3.700 . 5.400 4.446 4.201 4.727 . 0 0 "[ . 1 . 2]" 1
168 1 50 PHE HB3 1 55 VAL MG2 3.400 . 4.900 3.145 3.000 3.276 . 0 0 "[ . 1 . 2]" 1
169 1 50 PHE HZ 1 51 PRO HA 4.300 . 6.000 5.732 5.411 5.829 . 0 0 "[ . 1 . 2]" 1
170 1 50 PHE HZ 1 52 ALA H 4.300 . 6.000 5.055 4.919 5.170 . 0 0 "[ . 1 . 2]" 1
171 1 51 PRO HB2 2 2 PRO HB2 3.900 . 5.800 4.638 4.202 4.874 . 0 0 "[ . 1 . 2]" 1
172 1 51 PRO HB2 2 2 PRO HB3 4.400 . 6.000 5.292 4.944 5.532 . 0 0 "[ . 1 . 2]" 1
173 1 51 PRO HB3 1 52 ALA H 3.500 . 5.100 4.208 4.162 4.252 . 0 0 "[ . 1 . 2]" 1
174 1 51 PRO HG3 1 52 ALA H 4.600 . 6.000 4.643 4.537 4.729 . 0 0 "[ . 1 . 2]" 1
175 1 53 ASN HB3 2 2 PRO HB2 4.000 . 6.000 4.412 3.940 4.551 . 0 0 "[ . 1 . 2]" 1
176 1 53 ASN HB3 2 2 PRO HB3 4.100 . 6.000 4.456 4.130 4.735 . 0 0 "[ . 1 . 2]" 1
177 1 53 ASN HB3 2 3 SER QB 3.800 . 5.600 5.659 5.515 5.974 0.374 13 0 "[ . 1 . 2]" 1
178 1 53 ASN HB3 2 4 ILE HA 3.900 . 5.800 3.665 3.266 4.760 . 0 0 "[ . 1 . 2]" 1
179 1 53 ASN HD21 2 3 SER HB2 3.900 . 5.800 5.230 5.003 5.423 . 0 0 "[ . 1 . 2]" 1
180 1 53 ASN HD21 2 2 PRO HB2 2.100 . 6.000 2.936 1.946 3.188 . 0 0 "[ . 1 . 2]" 1
181 1 53 ASN HD21 2 2 PRO HD2 3.200 . 4.500 3.194 2.525 3.914 . 0 0 "[ . 1 . 2]" 1
182 1 53 ASN HD21 2 2 PRO HD3 4.000 . 6.000 4.649 4.072 5.202 . 0 0 "[ . 1 . 2]" 1
183 1 53 ASN HD21 2 2 PRO HG2 3.600 . 5.200 3.936 2.936 4.429 . 0 0 "[ . 1 . 2]" 1
184 1 53 ASN HD21 2 2 PRO HG3 3.900 . 5.800 4.839 4.018 5.202 . 0 0 "[ . 1 . 2]" 1
185 1 57 PRO HG3 1 58 MET H 2.500 . 3.300 2.876 2.676 2.956 . 0 0 "[ . 1 . 2]" 1
186 1 58 MET H 1 58 MET HB2 2.600 . 3.400 2.889 2.207 3.034 . 0 0 "[ . 1 . 2]" 1
187 1 58 MET H 1 58 MET HB3 2.700 . 3.600 2.963 2.759 3.042 . 0 0 "[ . 1 . 2]" 1
188 1 58 MET H 1 58 MET HG2 3.100 . 4.300 3.466 2.876 3.784 . 0 0 "[ . 1 . 2]" 1
189 1 58 MET H 1 58 MET HG3 3.500 . 5.000 4.351 3.978 4.610 . 0 0 "[ . 1 . 2]" 1
190 2 1 ALA MB 2 3 SER H 2.500 . 6.000 4.918 4.276 5.098 . 0 0 "[ . 1 . 2]" 1
191 2 3 SER H 2 3 SER HB2 2.100 . 2.700 2.367 2.122 2.665 . 0 0 "[ . 1 . 2]" 1
192 2 4 ILE HA 2 5 ASP HB2 3.600 . 5.200 3.909 3.488 4.293 . 0 0 "[ . 1 . 2]" 1
193 2 4 ILE HA 2 5 ASP HB3 4.200 . 6.000 3.475 2.667 4.102 . 0 0 "[ . 1 . 2]" 1
194 2 6 ARG H 2 6 ARG HA 3.000 . 4.100 2.843 2.811 2.863 . 0 0 "[ . 1 . 2]" 1
195 2 6 ARG HA 2 9 LYS H 3.800 . 5.600 3.829 3.689 3.955 . 0 0 "[ . 1 . 2]" 1
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