NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
387628 |
1mm3   |
5556 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mm3
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 382
_Distance_constraint_stats_list.Viol_count 266
_Distance_constraint_stats_list.Viol_total 590.343
_Distance_constraint_stats_list.Viol_max 0.886
_Distance_constraint_stats_list.Viol_rms 0.0328
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0039
_Distance_constraint_stats_list.Viol_average_violations_only 0.1110
_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 7 HIS 0.054 0.040 7 0 "[ . 1 . 2]"
1 8 HIS 0.224 0.095 18 0 "[ . 1 . 2]"
1 9 MET 1.048 0.256 14 0 "[ . 1 . 2]"
1 10 GLU 0.108 0.101 17 0 "[ . 1 . 2]"
1 11 PHE 1.528 0.232 8 0 "[ . 1 . 2]"
1 12 CYS 2.370 0.232 8 0 "[ . 1 . 2]"
1 13 ARG 2.253 0.886 4 2 "[ +. - 1 . 2]"
1 14 VAL 0.055 0.055 11 0 "[ . 1 . 2]"
1 15 CYS 1.230 0.274 2 0 "[ . 1 . 2]"
1 16 LYS 2.095 0.287 19 0 "[ . 1 . 2]"
1 17 ASP 2.081 0.287 19 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 LEU 1.247 0.277 14 0 "[ . 1 . 2]"
1 22 LEU 1.944 0.384 15 0 "[ . 1 . 2]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 CYS 3.561 0.701 15 1 "[ . 1 + 2]"
1 25 ASP 2.926 0.713 12 4 "[- * . 1*+ . 2]"
1 26 THR 0.038 0.038 5 0 "[ . 1 . 2]"
1 27 CYS 1.812 0.838 20 1 "[ . 1 . +]"
1 28 PRO 1.425 0.276 12 0 "[ . 1 . 2]"
1 29 SER 3.266 0.442 2 0 "[ . 1 . 2]"
1 30 SER 2.611 0.886 4 2 "[ +. - 1 . 2]"
1 31 TYR 0.170 0.065 5 0 "[ . 1 . 2]"
1 32 HIS 1.512 0.142 15 0 "[ . 1 . 2]"
1 33 ILE 1.197 0.142 15 0 "[ . 1 . 2]"
1 34 HIS 0.850 0.097 7 0 "[ . 1 . 2]"
1 35 CYS 0.417 0.100 14 0 "[ . 1 . 2]"
1 36 LEU 0.821 0.204 20 0 "[ . 1 . 2]"
1 37 ARG 0.331 0.204 20 0 "[ . 1 . 2]"
1 38 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ALA 0.036 0.036 11 0 "[ . 1 . 2]"
1 40 LEU 0.263 0.051 20 0 "[ . 1 . 2]"
1 41 TYR 0.034 0.034 1 0 "[ . 1 . 2]"
1 42 GLU 0.038 0.034 1 0 "[ . 1 . 2]"
1 43 VAL 0.905 0.509 6 1 "[ .+ 1 . 2]"
1 44 PRO 0.905 0.509 6 1 "[ .+ 1 . 2]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 TRP 3.489 0.713 12 4 "[- * . 1*+ . 2]"
1 49 GLN 0.443 0.180 2 0 "[ . 1 . 2]"
1 50 CYS 3.119 0.838 20 2 "[ . 1 - +]"
1 51 PRO 0.277 0.186 1 0 "[ . 1 . 2]"
1 52 ARG 0.476 0.167 14 0 "[ . 1 . 2]"
1 53 CYS 2.242 0.180 2 0 "[ . 1 . 2]"
1 54 THR 0.515 0.186 1 0 "[ . 1 . 2]"
1 55 CYS 0.083 0.083 5 0 "[ . 1 . 2]"
1 56 PRO 0.006 0.006 4 0 "[ . 1 . 2]"
1 57 ALA 0.006 0.006 4 0 "[ . 1 . 2]"
1 58 LEU 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 7 HIS HA 1 7 HIS QB 2.400 . 3.100 2.425 2.153 2.542 . 0 0 "[ . 1 . 2]" 1
2 1 7 HIS HA 1 7 HIS HD2 4.100 . 6.000 3.525 1.986 4.853 0.014 18 0 "[ . 1 . 2]" 1
3 1 7 HIS HA 1 7 HIS HE1 4.000 . 6.000 5.267 4.585 6.040 0.040 7 0 "[ . 1 . 2]" 1
4 1 7 HIS HD2 1 8 HIS QB 4.300 . 4.900 4.063 2.391 4.755 . 0 0 "[ . 1 . 2]" 1
5 1 8 HIS HA 1 8 HIS QB 3.100 . 4.300 2.378 2.173 2.539 . 0 0 "[ . 1 . 2]" 1
6 1 8 HIS HA 1 9 MET H 6.000 . 6.000 2.455 2.131 3.549 . 0 0 "[ . 1 . 2]" 1
7 1 8 HIS HA 1 28 PRO QB 5.000 . 6.000 2.811 1.874 5.578 0.026 7 0 "[ . 1 . 2]" 1
8 1 8 HIS HA 1 28 PRO HG3 4.700 . 6.000 4.584 3.285 6.095 0.095 18 0 "[ . 1 . 2]" 1
9 1 8 HIS QB 1 9 MET H 6.000 . 6.000 3.163 1.479 4.028 0.021 10 0 "[ . 1 . 2]" 1
10 1 9 MET H 1 9 MET HG3 3.100 . 4.300 3.877 2.612 4.370 0.070 11 0 "[ . 1 . 2]" 1
11 1 9 MET HA 1 9 MET HG3 2.900 . 4.000 2.957 2.070 4.220 0.220 9 0 "[ . 1 . 2]" 1
12 1 9 MET HA 1 10 GLU H 3.000 . 4.100 2.263 2.118 2.731 . 0 0 "[ . 1 . 2]" 1
13 1 9 MET QB 1 10 GLU H 6.000 . 6.000 3.244 1.783 3.975 . 0 0 "[ . 1 . 2]" 1
14 1 9 MET QB 1 11 PHE H 3.300 . 4.700 3.023 2.241 4.526 . 0 0 "[ . 1 . 2]" 1
15 1 9 MET HG3 1 10 GLU H 6.000 . 6.000 4.239 2.525 5.049 . 0 0 "[ . 1 . 2]" 1
16 1 9 MET HG3 1 11 PHE H 3.800 . 5.600 4.085 2.545 5.669 0.069 14 0 "[ . 1 . 2]" 1
17 1 9 MET HG3 1 30 SER H 4.500 . 6.000 4.805 2.888 6.256 0.256 14 0 "[ . 1 . 2]" 1
18 1 10 GLU H 1 11 PHE H 3.800 . 5.600 2.758 1.899 4.021 0.101 17 0 "[ . 1 . 2]" 1
19 1 10 GLU HA 1 11 PHE H 2.600 . 3.500 2.973 2.304 3.507 0.007 17 0 "[ . 1 . 2]" 1
20 1 10 GLU HB2 1 11 PHE H 6.000 . 6.000 3.992 3.032 4.615 . 0 0 "[ . 1 . 2]" 1
21 1 10 GLU HB3 1 11 PHE H 6.000 . 6.000 4.374 2.888 4.643 . 0 0 "[ . 1 . 2]" 1
22 1 10 GLU HG2 1 11 PHE H 6.000 . 6.000 5.058 3.731 5.865 . 0 0 "[ . 1 . 2]" 1
23 1 10 GLU HG3 1 11 PHE H 6.000 . 6.000 4.662 3.159 5.912 . 0 0 "[ . 1 . 2]" 1
24 1 11 PHE H 1 11 PHE HB2 3.900 . 5.800 3.926 3.668 4.108 . 0 0 "[ . 1 . 2]" 1
25 1 11 PHE H 1 11 PHE HB3 4.800 . 6.000 3.329 2.962 3.574 . 0 0 "[ . 1 . 2]" 1
26 1 11 PHE HA 1 11 PHE HB2 2.900 . 3.900 2.445 2.346 2.599 . 0 0 "[ . 1 . 2]" 1
27 1 11 PHE HA 1 11 PHE HB3 2.400 . 3.100 2.475 2.334 2.590 . 0 0 "[ . 1 . 2]" 1
28 1 11 PHE HA 1 12 CYS H 6.000 . 6.000 2.439 2.294 2.685 . 0 0 "[ . 1 . 2]" 1
29 1 11 PHE HA 1 12 CYS HG 4.600 . 6.000 5.821 4.982 6.232 0.232 8 0 "[ . 1 . 2]" 1
30 1 11 PHE HB2 1 12 CYS H 2.900 . 3.900 2.415 1.902 2.656 . 0 0 "[ . 1 . 2]" 1
31 1 11 PHE HB2 1 16 LYS HA 4.000 . 6.000 3.355 2.670 4.292 . 0 0 "[ . 1 . 2]" 1
32 1 11 PHE HB3 1 12 CYS H 6.000 . 6.000 3.776 3.322 3.965 . 0 0 "[ . 1 . 2]" 1
33 1 11 PHE HB3 1 16 LYS HA 4.200 . 6.000 4.884 4.360 5.761 . 0 0 "[ . 1 . 2]" 1
34 1 12 CYS H 1 12 CYS HA 2.700 . 3.600 2.855 2.790 2.917 . 0 0 "[ . 1 . 2]" 1
35 1 12 CYS H 1 12 CYS HG 3.500 . 5.100 3.721 3.190 4.235 . 0 0 "[ . 1 . 2]" 1
36 1 12 CYS H 1 17 ASP H 5.700 . 6.000 3.013 1.852 4.117 . 0 0 "[ . 1 . 2]" 1
37 1 12 CYS H 1 18 GLY H 4.900 . 6.000 4.798 4.067 5.250 . 0 0 "[ . 1 . 2]" 1
38 1 12 CYS HA 1 12 CYS HB2 2.600 . 3.500 2.612 2.227 3.025 . 0 0 "[ . 1 . 2]" 1
39 1 12 CYS HA 1 12 CYS HG 3.900 . 5.800 4.225 3.893 4.632 . 0 0 "[ . 1 . 2]" 1
40 1 12 CYS HA 1 13 ARG H 6.000 . 6.000 2.176 2.105 2.332 . 0 0 "[ . 1 . 2]" 1
41 1 12 CYS HA 1 31 TYR HA 3.900 . 5.800 2.804 2.518 3.339 . 0 0 "[ . 1 . 2]" 1
42 1 12 CYS HA 1 32 HIS H 3.800 . 5.600 4.923 4.355 5.433 . 0 0 "[ . 1 . 2]" 1
43 1 12 CYS HB2 1 12 CYS HG 2.800 . 3.800 2.904 2.535 3.318 . 0 0 "[ . 1 . 2]" 1
44 1 12 CYS HB2 1 13 ARG H 6.000 . 6.000 3.894 3.042 4.558 . 0 0 "[ . 1 . 2]" 1
45 1 12 CYS HB2 1 15 CYS H 4.500 . 6.000 4.084 2.953 4.878 . 0 0 "[ . 1 . 2]" 1
46 1 12 CYS HB2 1 32 HIS H 4.800 . 6.000 4.142 2.348 5.588 . 0 0 "[ . 1 . 2]" 1
47 1 12 CYS HB3 1 12 CYS HG 2.800 . 3.800 2.820 2.478 3.197 . 0 0 "[ . 1 . 2]" 1
48 1 12 CYS HB3 1 13 ARG H 4.000 . 6.000 3.821 2.834 4.576 . 0 0 "[ . 1 . 2]" 1
49 1 12 CYS HB3 1 16 LYS H 3.600 . 5.200 3.949 2.310 5.410 0.210 2 0 "[ . 1 . 2]" 1
50 1 12 CYS HG 1 17 ASP H 3.000 . 4.200 3.034 2.283 3.911 . 0 0 "[ . 1 . 2]" 1
51 1 12 CYS HG 1 17 ASP HA 3.800 . 5.600 5.231 4.508 5.802 0.202 14 0 "[ . 1 . 2]" 1
52 1 13 ARG H 1 13 ARG QB 2.700 . 3.600 2.451 2.085 2.982 . 0 0 "[ . 1 . 2]" 1
53 1 13 ARG H 1 14 VAL H 3.200 . 4.500 2.733 2.457 3.044 . 0 0 "[ . 1 . 2]" 1
54 1 13 ARG H 1 30 SER H 3.800 . 5.600 4.223 3.469 4.930 . 0 0 "[ . 1 . 2]" 1
55 1 13 ARG H 1 30 SER HA 4.400 . 6.000 5.887 5.345 6.188 0.188 18 0 "[ . 1 . 2]" 1
56 1 13 ARG H 1 31 TYR HA 3.300 . 4.700 3.880 2.981 4.633 . 0 0 "[ . 1 . 2]" 1
57 1 13 ARG HA 1 13 ARG QB 2.900 . 3.900 2.323 2.149 2.531 . 0 0 "[ . 1 . 2]" 1
58 1 13 ARG HA 1 13 ARG HG2 3.400 . 4.800 2.985 2.187 4.068 . 0 0 "[ . 1 . 2]" 1
59 1 13 ARG HA 1 14 VAL H 3.800 . 5.600 3.421 2.980 3.579 . 0 0 "[ . 1 . 2]" 1
60 1 13 ARG HA 1 16 LYS H 3.600 . 5.200 4.399 3.380 5.270 0.070 10 0 "[ . 1 . 2]" 1
61 1 13 ARG QB 1 14 VAL H 3.400 . 4.900 3.178 2.360 4.002 . 0 0 "[ . 1 . 2]" 1
62 1 13 ARG HG2 1 14 VAL H 6.000 . 6.000 4.518 3.095 5.336 . 0 0 "[ . 1 . 2]" 1
63 1 13 ARG HG3 1 14 VAL H 6.000 . 6.000 3.988 2.335 5.135 . 0 0 "[ . 1 . 2]" 1
64 1 13 ARG HG3 1 30 SER H 4.100 . 6.000 4.719 3.414 6.886 0.886 4 2 "[ +. - 1 . 2]" 1
65 1 14 VAL H 1 14 VAL HA 2.900 . 3.900 2.898 2.808 2.950 . 0 0 "[ . 1 . 2]" 1
66 1 14 VAL H 1 14 VAL HB 2.300 . 3.000 2.752 2.447 2.973 . 0 0 "[ . 1 . 2]" 1
67 1 14 VAL H 1 15 CYS H 2.400 . 3.100 2.693 2.177 3.155 0.055 11 0 "[ . 1 . 2]" 1
68 1 14 VAL H 1 16 LYS H 6.000 . 6.000 3.548 2.737 4.779 . 0 0 "[ . 1 . 2]" 1
69 1 14 VAL H 1 35 CYS HB2 6.000 . 6.000 4.747 3.803 5.954 . 0 0 "[ . 1 . 2]" 1
70 1 14 VAL HA 1 15 CYS H 4.000 . 6.000 3.552 3.514 3.580 . 0 0 "[ . 1 . 2]" 1
71 1 14 VAL HB 1 15 CYS H 2.200 . 2.800 2.024 1.766 2.629 . 0 0 "[ . 1 . 2]" 1
72 1 14 VAL HB 1 35 CYS HB2 3.700 . 5.400 3.856 3.129 4.897 . 0 0 "[ . 1 . 2]" 1
73 1 15 CYS H 1 15 CYS HA 2.700 . 3.600 2.876 2.833 2.943 . 0 0 "[ . 1 . 2]" 1
74 1 15 CYS H 1 15 CYS HB2 3.000 . 4.100 3.454 3.204 3.811 . 0 0 "[ . 1 . 2]" 1
75 1 15 CYS H 1 15 CYS HB3 3.400 . 4.800 2.951 2.266 3.323 . 0 0 "[ . 1 . 2]" 1
76 1 15 CYS H 1 16 LYS H 2.800 . 3.800 2.722 1.886 3.700 . 0 0 "[ . 1 . 2]" 1
77 1 15 CYS H 1 16 LYS HA 4.100 . 6.000 4.740 4.101 5.042 . 0 0 "[ . 1 . 2]" 1
78 1 15 CYS H 1 17 ASP H 3.200 . 4.500 4.213 3.374 4.774 0.274 2 0 "[ . 1 . 2]" 1
79 1 15 CYS H 1 35 CYS HB2 6.000 . 6.000 4.703 3.773 5.245 . 0 0 "[ . 1 . 2]" 1
80 1 15 CYS H 1 35 CYS HB3 4.400 . 6.000 3.341 2.375 4.401 . 0 0 "[ . 1 . 2]" 1
81 1 15 CYS HA 1 15 CYS HB2 2.200 . 2.800 2.594 2.300 2.788 . 0 0 "[ . 1 . 2]" 1
82 1 15 CYS HA 1 15 CYS HB3 2.100 . 2.700 2.362 2.207 2.633 . 0 0 "[ . 1 . 2]" 1
83 1 15 CYS HA 1 16 LYS H 5.200 . 6.000 3.056 2.289 3.346 . 0 0 "[ . 1 . 2]" 1
84 1 15 CYS HB2 1 16 LYS H 6.000 . 6.000 4.212 3.890 4.430 . 0 0 "[ . 1 . 2]" 1
85 1 15 CYS HB3 1 16 LYS H 6.000 . 6.000 4.406 4.025 4.633 . 0 0 "[ . 1 . 2]" 1
86 1 16 LYS H 1 16 LYS HA 2.000 . 2.500 2.338 2.254 2.630 0.130 10 0 "[ . 1 . 2]" 1
87 1 16 LYS H 1 16 LYS HB2 3.200 . 4.500 3.241 2.661 3.599 . 0 0 "[ . 1 . 2]" 1
88 1 16 LYS H 1 16 LYS HB3 4.200 . 6.000 3.887 2.781 4.143 . 0 0 "[ . 1 . 2]" 1
89 1 16 LYS H 1 16 LYS HD2 3.700 . 5.400 4.617 2.454 5.597 0.197 16 0 "[ . 1 . 2]" 1
90 1 16 LYS H 1 16 LYS HD3 4.500 . 6.000 4.624 3.118 5.429 . 0 0 "[ . 1 . 2]" 1
91 1 16 LYS H 1 16 LYS QE 6.000 . 6.000 4.697 2.990 5.808 . 0 0 "[ . 1 . 2]" 1
92 1 16 LYS H 1 16 LYS HG2 4.500 . 6.000 3.200 2.042 4.855 . 0 0 "[ . 1 . 2]" 1
93 1 16 LYS H 1 16 LYS HG3 4.600 . 6.000 3.413 2.128 4.499 . 0 0 "[ . 1 . 2]" 1
94 1 16 LYS H 1 17 ASP H 2.600 . 3.500 3.073 2.549 3.787 0.287 19 0 "[ . 1 . 2]" 1
95 1 16 LYS HA 1 16 LYS QE 6.000 . 6.000 4.320 3.084 4.776 . 0 0 "[ . 1 . 2]" 1
96 1 16 LYS HA 1 17 ASP H 3.200 . 4.500 2.912 2.313 3.311 . 0 0 "[ . 1 . 2]" 1
97 1 16 LYS HB2 1 17 ASP H 6.000 . 6.000 4.074 3.587 4.426 . 0 0 "[ . 1 . 2]" 1
98 1 16 LYS HB3 1 16 LYS HG3 2.800 . 3.800 2.806 2.489 3.007 . 0 0 "[ . 1 . 2]" 1
99 1 16 LYS HB3 1 17 ASP H 3.800 . 5.600 4.263 3.986 4.545 . 0 0 "[ . 1 . 2]" 1
100 1 17 ASP HA 1 17 ASP HB2 2.900 . 4.000 2.637 2.432 2.914 . 0 0 "[ . 1 . 2]" 1
101 1 17 ASP HA 1 17 ASP HB3 2.800 . 3.700 2.758 2.403 3.028 . 0 0 "[ . 1 . 2]" 1
102 1 17 ASP HA 1 18 GLY H 6.000 . 6.000 2.365 2.190 2.728 . 0 0 "[ . 1 . 2]" 1
103 1 17 ASP HB2 1 18 GLY H 6.000 . 6.000 3.497 2.198 4.356 . 0 0 "[ . 1 . 2]" 1
104 1 17 ASP HB3 1 18 GLY H 6.000 . 6.000 3.397 1.977 3.844 . 0 0 "[ . 1 . 2]" 1
105 1 18 GLY HA2 1 19 GLY H 6.000 . 6.000 2.925 2.226 3.534 . 0 0 "[ . 1 . 2]" 1
106 1 18 GLY HA3 1 19 GLY H 6.000 . 6.000 2.535 2.120 3.576 . 0 0 "[ . 1 . 2]" 1
107 1 19 GLY HA2 1 20 GLU H 3.900 . 5.800 3.313 3.013 3.556 . 0 0 "[ . 1 . 2]" 1
108 1 19 GLY HA3 1 20 GLU H 3.800 . 5.600 2.203 2.128 2.584 . 0 0 "[ . 1 . 2]" 1
109 1 20 GLU HA 1 21 LEU H 2.400 . 3.100 2.229 2.108 2.436 . 0 0 "[ . 1 . 2]" 1
110 1 20 GLU HB2 1 21 LEU H 6.000 . 6.000 4.453 3.674 4.654 . 0 0 "[ . 1 . 2]" 1
111 1 20 GLU HB3 1 21 LEU H 6.000 . 6.000 3.966 3.323 4.399 . 0 0 "[ . 1 . 2]" 1
112 1 20 GLU HG2 1 21 LEU H 6.000 . 6.000 5.270 4.517 5.818 . 0 0 "[ . 1 . 2]" 1
113 1 20 GLU HG3 1 21 LEU H 6.000 . 6.000 4.828 3.792 5.746 . 0 0 "[ . 1 . 2]" 1
114 1 21 LEU H 1 21 LEU HB3 2.700 . 3.600 3.457 2.837 3.877 0.277 14 0 "[ . 1 . 2]" 1
115 1 21 LEU H 1 22 LEU H 6.000 . 6.000 4.391 4.081 4.528 . 0 0 "[ . 1 . 2]" 1
116 1 21 LEU HA 1 22 LEU H 6.000 . 6.000 2.270 2.094 2.640 . 0 0 "[ . 1 . 2]" 1
117 1 21 LEU HB2 1 22 LEU H 6.000 . 6.000 3.830 2.175 4.602 . 0 0 "[ . 1 . 2]" 1
118 1 21 LEU HB2 1 30 SER HB3 3.800 . 5.600 3.430 1.877 5.005 0.123 19 0 "[ . 1 . 2]" 1
119 1 21 LEU HB3 1 22 LEU H 3.400 . 4.900 3.183 1.948 4.063 . 0 0 "[ . 1 . 2]" 1
120 1 21 LEU HG 1 22 LEU H 5.100 . 6.000 4.255 2.752 5.128 . 0 0 "[ . 1 . 2]" 1
121 1 22 LEU H 1 22 LEU HB3 2.400 . 3.100 2.688 2.144 3.484 0.384 15 0 "[ . 1 . 2]" 1
122 1 22 LEU H 1 22 LEU HG 3.500 . 5.000 3.953 2.853 4.493 . 0 0 "[ . 1 . 2]" 1
123 1 22 LEU H 1 23 CYS H 3.700 . 5.400 4.355 4.102 4.620 . 0 0 "[ . 1 . 2]" 1
124 1 22 LEU HA 1 23 CYS H 2.300 . 2.900 2.183 2.127 2.352 . 0 0 "[ . 1 . 2]" 1
125 1 22 LEU HB2 1 23 CYS H 5.200 . 6.000 4.057 2.809 4.483 . 0 0 "[ . 1 . 2]" 1
126 1 22 LEU HB3 1 23 CYS H 3.300 . 4.700 4.078 2.960 4.543 . 0 0 "[ . 1 . 2]" 1
127 1 22 LEU HG 1 23 CYS H 6.000 . 6.000 3.605 2.516 4.998 . 0 0 "[ . 1 . 2]" 1
128 1 22 LEU HG 1 48 TRP HE3 3.500 . 5.100 3.852 2.739 5.171 0.071 11 0 "[ . 1 . 2]" 1
129 1 23 CYS H 1 23 CYS HB2 3.500 . 5.000 2.927 2.167 3.766 . 0 0 "[ . 1 . 2]" 1
130 1 23 CYS H 1 23 CYS HB3 2.900 . 4.000 3.644 3.409 3.846 . 0 0 "[ . 1 . 2]" 1
131 1 23 CYS H 1 24 CYS H 3.500 . 5.000 4.511 4.352 4.596 . 0 0 "[ . 1 . 2]" 1
132 1 23 CYS HA 1 24 CYS H 6.000 . 6.000 2.280 2.118 2.419 . 0 0 "[ . 1 . 2]" 1
133 1 23 CYS HB2 1 24 CYS H 6.000 . 6.000 3.464 2.774 4.401 . 0 0 "[ . 1 . 2]" 1
134 1 23 CYS HB3 1 24 CYS H 3.700 . 5.400 3.038 2.696 3.717 . 0 0 "[ . 1 . 2]" 1
135 1 24 CYS H 1 24 CYS HB2 2.500 . 3.300 2.781 2.032 3.454 0.154 4 0 "[ . 1 . 2]" 1
136 1 24 CYS H 1 25 ASP H 6.000 . 6.000 4.535 4.268 4.637 . 0 0 "[ . 1 . 2]" 1
137 1 24 CYS H 1 48 TRP HZ3 4.300 . 6.000 3.279 2.674 4.473 . 0 0 "[ . 1 . 2]" 1
138 1 24 CYS H 1 50 CYS QB 3.600 . 5.200 4.777 3.317 5.490 0.290 7 0 "[ . 1 . 2]" 1
139 1 24 CYS HA 1 25 ASP H 2.200 . 2.800 2.458 2.184 2.835 0.035 4 0 "[ . 1 . 2]" 1
140 1 24 CYS HA 1 48 TRP HE3 2.600 . 3.500 2.592 1.685 3.528 0.028 11 0 "[ . 1 . 2]" 1
141 1 24 CYS HA 1 48 TRP HZ3 3.200 . 4.500 3.123 2.050 4.021 . 0 0 "[ . 1 . 2]" 1
142 1 24 CYS HA 1 50 CYS H 3.500 . 5.000 3.877 2.690 4.840 . 0 0 "[ . 1 . 2]" 1
143 1 24 CYS HB2 1 25 ASP H 6.000 . 6.000 3.196 1.529 4.242 . 0 0 "[ . 1 . 2]" 1
144 1 24 CYS HB2 1 29 SER H 6.000 . 6.000 3.902 2.321 5.606 . 0 0 "[ . 1 . 2]" 1
145 1 24 CYS HB2 1 48 TRP HE3 4.300 . 6.000 4.963 3.948 6.063 0.063 3 0 "[ . 1 . 2]" 1
146 1 24 CYS HB2 1 48 TRP HZ3 4.200 . 6.000 4.459 3.377 5.333 . 0 0 "[ . 1 . 2]" 1
147 1 24 CYS HB3 1 25 ASP H 6.000 . 6.000 2.993 2.449 3.663 . 0 0 "[ . 1 . 2]" 1
148 1 24 CYS HB3 1 26 THR H 3.500 . 5.100 3.466 1.969 4.950 . 0 0 "[ . 1 . 2]" 1
149 1 24 CYS HB3 1 29 SER H 3.800 . 5.600 4.413 2.884 6.042 0.442 2 0 "[ . 1 . 2]" 1
150 1 24 CYS HB3 1 48 TRP HZ3 3.900 . 5.800 4.247 2.665 5.784 . 0 0 "[ . 1 . 2]" 1
151 1 24 CYS HB3 1 50 CYS QB 3.400 . 4.800 3.875 2.800 5.501 0.701 15 1 "[ . 1 + 2]" 1
152 1 25 ASP H 1 25 ASP HA 2.800 . 3.800 2.911 2.793 2.951 . 0 0 "[ . 1 . 2]" 1
153 1 25 ASP H 1 25 ASP HB3 2.600 . 3.400 2.722 2.514 2.987 . 0 0 "[ . 1 . 2]" 1
154 1 25 ASP H 1 26 THR H 2.800 . 3.800 2.280 1.762 3.192 0.038 5 0 "[ . 1 . 2]" 1
155 1 25 ASP H 1 48 TRP HE3 3.800 . 5.600 4.439 3.058 5.463 . 0 0 "[ . 1 . 2]" 1
156 1 25 ASP H 1 49 GLN HA 4.100 . 6.000 3.174 2.343 3.891 . 0 0 "[ . 1 . 2]" 1
157 1 25 ASP HA 1 26 THR H 3.600 . 5.200 3.410 3.013 3.577 . 0 0 "[ . 1 . 2]" 1
158 1 25 ASP HB2 1 26 THR H 6.000 . 6.000 3.891 3.433 4.298 . 0 0 "[ . 1 . 2]" 1
159 1 25 ASP HB3 1 26 THR H 6.000 . 6.000 2.952 1.864 3.948 . 0 0 "[ . 1 . 2]" 1
160 1 25 ASP HB3 1 48 TRP H 3.700 . 5.400 5.013 3.062 6.113 0.713 12 4 "[- * . 1*+ . 2]" 1
161 1 26 THR H 1 26 THR HA 2.900 . 3.900 2.920 2.870 2.947 . 0 0 "[ . 1 . 2]" 1
162 1 26 THR H 1 27 CYS H 2.200 . 2.800 2.257 1.942 2.608 . 0 0 "[ . 1 . 2]" 1
163 1 26 THR HA 1 27 CYS H 6.000 . 6.000 3.434 3.043 3.577 . 0 0 "[ . 1 . 2]" 1
164 1 26 THR HB 1 27 CYS H 6.000 . 6.000 3.716 2.903 4.525 . 0 0 "[ . 1 . 2]" 1
165 1 27 CYS H 1 27 CYS HA 2.900 . 4.000 2.912 2.831 2.947 . 0 0 "[ . 1 . 2]" 1
166 1 27 CYS HA 1 27 CYS HB2 2.300 . 3.000 2.705 2.247 2.961 . 0 0 "[ . 1 . 2]" 1
167 1 27 CYS HA 1 28 PRO HD2 2.700 . 3.600 2.919 2.562 3.231 . 0 0 "[ . 1 . 2]" 1
168 1 27 CYS HA 1 28 PRO HD3 2.200 . 2.800 2.050 1.795 2.283 . 0 0 "[ . 1 . 2]" 1
169 1 27 CYS HB2 1 28 PRO HD2 6.000 . 6.000 2.929 1.920 3.767 . 0 0 "[ . 1 . 2]" 1
170 1 27 CYS HB2 1 28 PRO HD3 2.800 . 3.800 3.580 2.985 4.076 0.276 12 0 "[ . 1 . 2]" 1
171 1 27 CYS HB2 1 50 CYS QB 6.000 . 6.000 5.346 3.719 6.838 0.838 20 1 "[ . 1 . +]" 1
172 1 27 CYS HB3 1 28 PRO HD2 3.000 . 4.200 3.119 2.247 4.338 0.138 13 0 "[ . 1 . 2]" 1
173 1 27 CYS HB3 1 28 PRO HD3 6.000 . 6.000 3.462 2.703 4.602 . 0 0 "[ . 1 . 2]" 1
174 1 28 PRO HA 1 29 SER H 6.000 . 6.000 2.923 2.501 3.321 . 0 0 "[ . 1 . 2]" 1
175 1 28 PRO QB 1 29 SER H 6.000 . 6.000 3.932 3.748 4.024 . 0 0 "[ . 1 . 2]" 1
176 1 28 PRO HD2 1 29 SER H 3.800 . 5.600 3.497 2.626 4.581 . 0 0 "[ . 1 . 2]" 1
177 1 28 PRO HD3 1 29 SER H 6.000 . 6.000 4.353 3.833 5.081 . 0 0 "[ . 1 . 2]" 1
178 1 28 PRO HG3 1 29 SER H 3.700 . 5.500 5.171 4.559 5.733 0.233 16 0 "[ . 1 . 2]" 1
179 1 29 SER H 1 29 SER HB3 2.700 . 3.600 3.561 3.200 3.911 0.311 16 0 "[ . 1 . 2]" 1
180 1 29 SER H 1 30 SER H 6.000 . 6.000 4.488 4.257 4.617 . 0 0 "[ . 1 . 2]" 1
181 1 29 SER HA 1 30 SER H 2.100 . 2.700 2.317 2.120 2.509 . 0 0 "[ . 1 . 2]" 1
182 1 29 SER HB2 1 30 SER H 3.200 . 4.500 3.340 2.403 4.112 . 0 0 "[ . 1 . 2]" 1
183 1 29 SER HB3 1 30 SER H 4.200 . 6.000 3.115 2.225 4.055 . 0 0 "[ . 1 . 2]" 1
184 1 30 SER H 1 30 SER HB2 4.700 . 6.000 2.971 2.716 3.223 . 0 0 "[ . 1 . 2]" 1
185 1 30 SER H 1 30 SER HB3 3.500 . 5.000 3.768 3.397 3.913 . 0 0 "[ . 1 . 2]" 1
186 1 30 SER H 1 31 TYR H 6.000 . 6.000 4.415 4.291 4.522 . 0 0 "[ . 1 . 2]" 1
187 1 30 SER HA 1 30 SER HB3 2.900 . 3.900 2.327 2.240 2.455 . 0 0 "[ . 1 . 2]" 1
188 1 30 SER HA 1 31 TYR H 2.200 . 2.800 2.240 2.142 2.388 . 0 0 "[ . 1 . 2]" 1
189 1 30 SER HB2 1 31 TYR H 3.700 . 5.400 3.676 3.086 4.057 . 0 0 "[ . 1 . 2]" 1
190 1 30 SER HB3 1 31 TYR H 3.100 . 4.300 3.115 2.736 3.785 . 0 0 "[ . 1 . 2]" 1
191 1 31 TYR H 1 31 TYR HB2 2.900 . 3.900 2.626 2.424 2.792 . 0 0 "[ . 1 . 2]" 1
192 1 31 TYR H 1 31 TYR HB3 4.800 . 6.000 3.738 3.464 3.867 . 0 0 "[ . 1 . 2]" 1
193 1 31 TYR H 1 32 HIS H 3.500 . 5.100 4.390 4.330 4.468 . 0 0 "[ . 1 . 2]" 1
194 1 31 TYR HA 1 32 HIS H 2.200 . 2.800 2.497 2.323 2.635 . 0 0 "[ . 1 . 2]" 1
195 1 31 TYR HB2 1 32 HIS H 3.700 . 5.400 3.441 3.110 3.909 . 0 0 "[ . 1 . 2]" 1
196 1 31 TYR HB2 1 48 TRP HH2 3.300 . 4.600 2.865 2.287 3.953 . 0 0 "[ . 1 . 2]" 1
197 1 31 TYR HB3 1 32 HIS H 3.300 . 4.700 2.109 1.835 2.592 0.065 5 0 "[ . 1 . 2]" 1
198 1 31 TYR HB3 1 48 TRP HH2 3.600 . 5.200 3.736 2.557 4.804 . 0 0 "[ . 1 . 2]" 1
199 1 32 HIS H 1 32 HIS HB2 4.000 . 6.000 2.359 2.204 2.576 . 0 0 "[ . 1 . 2]" 1
200 1 32 HIS H 1 32 HIS HB3 2.700 . 3.600 3.576 3.482 3.714 0.114 16 0 "[ . 1 . 2]" 1
201 1 32 HIS H 1 32 HIS HD2 6.000 . 6.000 5.193 4.891 5.399 . 0 0 "[ . 1 . 2]" 1
202 1 32 HIS H 1 32 HIS HE1 6.000 . 6.000 5.685 5.301 6.137 0.137 6 0 "[ . 1 . 2]" 1
203 1 32 HIS H 1 33 ILE H 6.000 . 6.000 4.091 3.534 4.492 . 0 0 "[ . 1 . 2]" 1
204 1 32 HIS H 1 35 CYS H 3.900 . 5.900 3.536 3.090 3.898 . 0 0 "[ . 1 . 2]" 1
205 1 32 HIS H 1 35 CYS HB2 3.100 . 4.300 3.132 1.800 3.823 0.100 14 0 "[ . 1 . 2]" 1
206 1 32 HIS HA 1 32 HIS HE1 6.000 . 6.000 5.546 5.458 5.679 . 0 0 "[ . 1 . 2]" 1
207 1 32 HIS HA 1 33 ILE H 6.000 . 6.000 2.824 2.257 3.313 . 0 0 "[ . 1 . 2]" 1
208 1 32 HIS HB2 1 32 HIS HD2 3.200 . 4.500 3.893 3.800 3.964 . 0 0 "[ . 1 . 2]" 1
209 1 32 HIS HB2 1 32 HIS HE1 3.300 . 4.700 4.672 4.647 4.695 . 0 0 "[ . 1 . 2]" 1
210 1 32 HIS HB2 1 33 ILE H 6.000 . 6.000 3.075 2.136 4.185 . 0 0 "[ . 1 . 2]" 1
211 1 32 HIS HB2 1 34 HIS H 3.500 . 5.000 2.896 2.269 3.923 . 0 0 "[ . 1 . 2]" 1
212 1 32 HIS HB2 1 35 CYS H 4.300 . 6.000 2.999 2.714 3.343 . 0 0 "[ . 1 . 2]" 1
213 1 32 HIS HB3 1 33 ILE H 6.000 . 6.000 1.983 1.358 3.033 0.142 15 0 "[ . 1 . 2]" 1
214 1 32 HIS HB3 1 34 HIS H 6.000 . 6.000 2.668 2.121 3.962 . 0 0 "[ . 1 . 2]" 1
215 1 32 HIS HB3 1 35 CYS H 3.500 . 5.100 3.785 2.803 4.603 . 0 0 "[ . 1 . 2]" 1
216 1 32 HIS HD2 1 33 ILE H 3.600 . 5.200 3.854 3.424 4.251 . 0 0 "[ . 1 . 2]" 1
217 1 33 ILE H 1 33 ILE HA 2.600 . 3.500 2.887 2.780 2.942 . 0 0 "[ . 1 . 2]" 1
218 1 33 ILE H 1 33 ILE HB 2.900 . 4.000 3.749 3.543 3.919 . 0 0 "[ . 1 . 2]" 1
219 1 33 ILE H 1 33 ILE HG12 2.400 . 3.100 2.411 1.778 3.101 0.001 17 0 "[ . 1 . 2]" 1
220 1 33 ILE H 1 34 HIS H 4.600 . 6.000 2.311 1.903 3.581 0.097 7 0 "[ . 1 . 2]" 1
221 1 33 ILE HA 1 33 ILE HB 2.500 . 3.300 2.495 2.380 2.667 . 0 0 "[ . 1 . 2]" 1
222 1 33 ILE HA 1 33 ILE HG12 4.700 . 6.000 3.809 3.545 4.039 . 0 0 "[ . 1 . 2]" 1
223 1 33 ILE HA 1 34 HIS H 6.000 . 6.000 3.211 2.473 3.533 . 0 0 "[ . 1 . 2]" 1
224 1 33 ILE HA 1 35 CYS H 3.600 . 5.200 4.154 3.730 4.408 . 0 0 "[ . 1 . 2]" 1
225 1 33 ILE HA 1 36 LEU H 4.800 . 6.000 5.393 3.978 6.002 0.002 12 0 "[ . 1 . 2]" 1
226 1 33 ILE HA 1 40 LEU H 3.300 . 4.700 4.037 3.176 4.751 0.051 20 0 "[ . 1 . 2]" 1
227 1 33 ILE HB 1 34 HIS H 4.500 . 6.000 4.213 3.356 4.482 . 0 0 "[ . 1 . 2]" 1
228 1 33 ILE HB 1 40 LEU H 4.100 . 6.000 3.463 2.772 4.373 . 0 0 "[ . 1 . 2]" 1
229 1 33 ILE HG12 1 34 HIS H 6.000 . 6.000 3.972 2.979 5.294 . 0 0 "[ . 1 . 2]" 1
230 1 34 HIS H 1 35 CYS H 3.400 . 4.800 2.126 1.945 2.568 0.055 7 0 "[ . 1 . 2]" 1
231 1 34 HIS HA 1 35 CYS H 4.300 . 6.000 3.169 3.027 3.504 . 0 0 "[ . 1 . 2]" 1
232 1 34 HIS HA 1 36 LEU H 3.800 . 5.600 3.638 3.202 4.566 . 0 0 "[ . 1 . 2]" 1
233 1 34 HIS HB2 1 35 CYS H 6.000 . 6.000 4.270 3.267 4.504 . 0 0 "[ . 1 . 2]" 1
234 1 34 HIS HB3 1 35 CYS H 6.000 . 6.000 4.346 2.671 4.689 . 0 0 "[ . 1 . 2]" 1
235 1 34 HIS HD2 1 35 CYS HA 4.200 . 6.000 4.882 3.759 6.019 0.019 1 0 "[ . 1 . 2]" 1
236 1 35 CYS H 1 35 CYS HA 3.000 . 4.100 2.885 2.815 2.936 . 0 0 "[ . 1 . 2]" 1
237 1 35 CYS H 1 36 LEU H 2.500 . 3.300 2.519 2.137 3.325 0.025 16 0 "[ . 1 . 2]" 1
238 1 35 CYS H 1 36 LEU HG 4.100 . 6.000 3.516 2.862 4.294 . 0 0 "[ . 1 . 2]" 1
239 1 35 CYS HA 1 35 CYS HB3 2.600 . 3.400 2.397 2.294 2.640 . 0 0 "[ . 1 . 2]" 1
240 1 35 CYS HA 1 36 LEU H 4.900 . 6.000 3.285 2.726 3.546 . 0 0 "[ . 1 . 2]" 1
241 1 35 CYS HB2 1 36 LEU H 4.700 . 6.000 3.263 2.181 4.291 . 0 0 "[ . 1 . 2]" 1
242 1 35 CYS HB3 1 36 LEU H 6.000 . 6.000 4.154 3.630 4.572 . 0 0 "[ . 1 . 2]" 1
243 1 36 LEU H 1 36 LEU HA 2.900 . 3.900 2.899 2.796 2.947 . 0 0 "[ . 1 . 2]" 1
244 1 36 LEU H 1 36 LEU HG 2.000 . 2.500 2.038 1.417 2.554 0.083 12 0 "[ . 1 . 2]" 1
245 1 36 LEU H 1 37 ARG H 3.700 . 5.400 4.466 4.035 4.615 . 0 0 "[ . 1 . 2]" 1
246 1 36 LEU H 1 39 ALA HA 5.400 . 6.000 4.141 3.217 4.885 . 0 0 "[ . 1 . 2]" 1
247 1 36 LEU H 1 40 LEU H 4.400 . 6.000 5.460 4.386 5.961 . 0 0 "[ . 1 . 2]" 1
248 1 36 LEU HA 1 37 ARG H 2.200 . 2.800 2.511 2.327 3.004 0.204 20 0 "[ . 1 . 2]" 1
249 1 36 LEU QB 1 37 ARG H 2.900 . 3.900 2.287 1.773 2.580 0.127 20 0 "[ . 1 . 2]" 1
250 1 36 LEU HG 1 37 ARG H 6.000 . 6.000 4.480 2.587 4.932 . 0 0 "[ . 1 . 2]" 1
251 1 36 LEU HG 1 40 LEU H 6.000 . 6.000 5.417 3.441 6.039 0.039 7 0 "[ . 1 . 2]" 1
252 1 37 ARG H 1 37 ARG HD2 6.000 . 6.000 4.571 2.547 5.910 . 0 0 "[ . 1 . 2]" 1
253 1 37 ARG H 1 37 ARG HD3 6.000 . 6.000 4.716 2.743 5.862 . 0 0 "[ . 1 . 2]" 1
254 1 37 ARG HA 1 38 PRO HD2 6.000 . 6.000 4.230 2.614 4.436 . 0 0 "[ . 1 . 2]" 1
255 1 37 ARG HA 1 38 PRO HD3 6.000 . 6.000 3.774 2.948 4.167 . 0 0 "[ . 1 . 2]" 1
256 1 38 PRO HA 1 38 PRO HB3 2.900 . 3.900 2.278 2.257 2.321 . 0 0 "[ . 1 . 2]" 1
257 1 38 PRO HA 1 39 ALA H 2.300 . 2.900 2.440 2.110 2.626 . 0 0 "[ . 1 . 2]" 1
258 1 38 PRO HB2 1 39 ALA H 3.400 . 4.900 4.279 4.126 4.328 . 0 0 "[ . 1 . 2]" 1
259 1 38 PRO HB3 1 39 ALA H 3.300 . 4.700 4.455 3.875 4.607 . 0 0 "[ . 1 . 2]" 1
260 1 38 PRO HD3 1 39 ALA H 6.000 . 6.000 4.960 4.666 5.472 . 0 0 "[ . 1 . 2]" 1
261 1 38 PRO QG 1 39 ALA H 6.000 . 6.000 4.815 4.478 4.982 . 0 0 "[ . 1 . 2]" 1
262 1 39 ALA H 1 39 ALA HA 2.700 . 3.600 2.793 2.684 2.896 . 0 0 "[ . 1 . 2]" 1
263 1 39 ALA H 1 40 LEU H 3.900 . 5.800 4.581 4.522 4.616 . 0 0 "[ . 1 . 2]" 1
264 1 39 ALA HA 1 40 LEU H 2.000 . 2.500 2.212 2.114 2.536 0.036 11 0 "[ . 1 . 2]" 1
265 1 40 LEU H 1 40 LEU HB2 2.800 . 3.800 2.554 2.274 3.041 . 0 0 "[ . 1 . 2]" 1
266 1 40 LEU H 1 40 LEU HB3 3.400 . 4.900 3.680 3.522 3.885 . 0 0 "[ . 1 . 2]" 1
267 1 40 LEU H 1 40 LEU HG 3.100 . 4.300 3.250 2.471 4.344 0.044 10 0 "[ . 1 . 2]" 1
268 1 40 LEU H 1 41 TYR H 6.000 . 6.000 4.470 4.089 4.603 . 0 0 "[ . 1 . 2]" 1
269 1 40 LEU HA 1 41 TYR H 2.700 . 3.600 2.311 2.144 2.697 . 0 0 "[ . 1 . 2]" 1
270 1 40 LEU HB2 1 41 TYR H 3.500 . 5.100 3.775 2.645 4.463 . 0 0 "[ . 1 . 2]" 1
271 1 40 LEU HB2 1 42 GLU H 6.000 . 6.000 3.617 2.769 4.407 . 0 0 "[ . 1 . 2]" 1
272 1 40 LEU HB3 1 41 TYR H 3.900 . 5.800 2.808 2.229 3.896 . 0 0 "[ . 1 . 2]" 1
273 1 40 LEU HB3 1 42 GLU H 3.200 . 4.500 2.712 2.157 4.074 . 0 0 "[ . 1 . 2]" 1
274 1 40 LEU HG 1 41 TYR H 6.000 . 6.000 4.562 3.555 5.640 . 0 0 "[ . 1 . 2]" 1
275 1 40 LEU HG 1 42 GLU H 4.400 . 6.000 5.167 4.310 5.640 . 0 0 "[ . 1 . 2]" 1
276 1 41 TYR H 1 41 TYR HB2 3.300 . 4.700 2.469 2.258 2.747 . 0 0 "[ . 1 . 2]" 1
277 1 41 TYR H 1 42 GLU H 3.400 . 4.900 2.212 1.866 3.019 0.034 1 0 "[ . 1 . 2]" 1
278 1 41 TYR HA 1 41 TYR HB2 2.900 . 3.900 3.014 2.976 3.030 . 0 0 "[ . 1 . 2]" 1
279 1 41 TYR HA 1 42 GLU H 6.000 . 6.000 3.298 2.647 3.508 . 0 0 "[ . 1 . 2]" 1
280 1 41 TYR HB2 1 42 GLU H 6.000 . 6.000 3.315 2.594 4.358 . 0 0 "[ . 1 . 2]" 1
281 1 41 TYR HB3 1 42 GLU H 3.900 . 5.800 4.053 3.631 4.408 . 0 0 "[ . 1 . 2]" 1
282 1 42 GLU H 1 42 GLU HB2 3.600 . 5.200 2.986 2.310 3.875 . 0 0 "[ . 1 . 2]" 1
283 1 42 GLU H 1 42 GLU HB3 3.600 . 5.300 3.508 2.958 4.101 . 0 0 "[ . 1 . 2]" 1
284 1 42 GLU H 1 42 GLU QG 3.900 . 5.800 3.313 1.995 4.181 0.005 5 0 "[ . 1 . 2]" 1
285 1 42 GLU H 1 43 VAL H 6.000 . 6.000 4.305 2.686 4.502 . 0 0 "[ . 1 . 2]" 1
286 1 42 GLU HA 1 43 VAL H 6.000 . 6.000 2.373 2.135 2.637 . 0 0 "[ . 1 . 2]" 1
287 1 42 GLU HB2 1 43 VAL H 6.000 . 6.000 3.675 2.219 4.363 . 0 0 "[ . 1 . 2]" 1
288 1 42 GLU HB3 1 43 VAL H 6.000 . 6.000 3.146 2.293 4.330 . 0 0 "[ . 1 . 2]" 1
289 1 42 GLU QG 1 43 VAL H 3.600 . 5.300 3.662 2.337 4.728 . 0 0 "[ . 1 . 2]" 1
290 1 43 VAL H 1 44 PRO QD 4.300 . 6.000 4.043 1.606 4.326 0.394 6 0 "[ . 1 . 2]" 1
291 1 43 VAL HA 1 43 VAL HB 2.800 . 3.800 2.823 2.356 3.028 . 0 0 "[ . 1 . 2]" 1
292 1 43 VAL HA 1 44 PRO QD 2.500 . 2.900 1.919 1.698 3.409 0.509 6 1 "[ .+ 1 . 2]" 1
293 1 43 VAL HA 1 44 PRO QG 4.600 . 6.000 3.819 3.603 5.137 . 0 0 "[ . 1 . 2]" 1
294 1 44 PRO HA 1 45 ASP H 2.700 . 3.600 2.306 2.117 2.598 . 0 0 "[ . 1 . 2]" 1
295 1 44 PRO HB2 1 45 ASP H 4.500 . 6.000 3.706 2.765 4.347 . 0 0 "[ . 1 . 2]" 1
296 1 44 PRO HB2 1 48 TRP HD1 4.600 . 6.000 3.455 2.437 4.564 . 0 0 "[ . 1 . 2]" 1
297 1 44 PRO HB3 1 44 PRO QD 4.100 . 6.000 3.234 2.840 3.540 . 0 0 "[ . 1 . 2]" 1
298 1 44 PRO HB3 1 45 ASP H 6.000 . 6.000 3.841 2.798 4.631 . 0 0 "[ . 1 . 2]" 1
299 1 44 PRO QG 1 48 TRP HD1 3.000 . 4.100 2.938 2.180 3.746 . 0 0 "[ . 1 . 2]" 1
300 1 44 PRO QG 1 48 TRP HE1 3.300 . 4.700 3.504 2.907 4.425 . 0 0 "[ . 1 . 2]" 1
301 1 45 ASP HA 1 46 GLY H 2.800 . 3.800 2.481 2.128 3.545 . 0 0 "[ . 1 . 2]" 1
302 1 45 ASP HB2 1 46 GLY H 6.000 . 6.000 4.167 3.482 4.644 . 0 0 "[ . 1 . 2]" 1
303 1 45 ASP HB3 1 46 GLY H 6.000 . 6.000 3.934 2.023 4.441 . 0 0 "[ . 1 . 2]" 1
304 1 46 GLY H 1 46 GLY QA 2.600 . 3.500 2.336 2.193 2.502 . 0 0 "[ . 1 . 2]" 1
305 1 46 GLY H 1 47 GLU H 6.000 . 6.000 3.713 2.239 4.530 . 0 0 "[ . 1 . 2]" 1
306 1 46 GLY QA 1 47 GLU H 2.200 . 2.800 2.282 2.088 2.743 . 0 0 "[ . 1 . 2]" 1
307 1 47 GLU H 1 47 GLU HB3 3.200 . 4.500 3.628 3.473 3.869 . 0 0 "[ . 1 . 2]" 1
308 1 47 GLU HA 1 48 TRP H 6.000 . 6.000 2.281 2.109 2.548 . 0 0 "[ . 1 . 2]" 1
309 1 47 GLU HB3 1 48 TRP H 4.200 . 6.000 3.587 2.323 4.420 . 0 0 "[ . 1 . 2]" 1
310 1 48 TRP H 1 48 TRP HB2 3.000 . 4.200 3.231 2.647 3.552 . 0 0 "[ . 1 . 2]" 1
311 1 48 TRP H 1 48 TRP HB3 2.800 . 3.800 2.849 2.331 3.235 . 0 0 "[ . 1 . 2]" 1
312 1 48 TRP H 1 49 GLN H 3.900 . 5.800 4.274 3.682 4.573 . 0 0 "[ . 1 . 2]" 1
313 1 48 TRP HA 1 48 TRP HD1 2.600 . 3.400 2.914 2.674 3.190 . 0 0 "[ . 1 . 2]" 1
314 1 48 TRP HA 1 49 GLN H 2.000 . 2.500 2.220 2.108 2.396 . 0 0 "[ . 1 . 2]" 1
315 1 48 TRP HB2 1 49 GLN H 6.000 . 6.000 4.104 3.899 4.434 . 0 0 "[ . 1 . 2]" 1
316 1 48 TRP HB3 1 48 TRP HD1 3.200 . 4.500 3.868 3.823 3.896 . 0 0 "[ . 1 . 2]" 1
317 1 48 TRP HB3 1 49 GLN H 3.600 . 5.300 3.985 3.486 4.426 . 0 0 "[ . 1 . 2]" 1
318 1 48 TRP HD1 1 49 GLN H 4.400 . 6.000 3.563 3.077 4.185 . 0 0 "[ . 1 . 2]" 1
319 1 48 TRP HH2 1 50 CYS HA 3.100 . 4.300 3.311 2.786 3.839 . 0 0 "[ . 1 . 2]" 1
320 1 48 TRP HH2 1 51 PRO HD2 4.300 . 6.000 4.113 3.212 5.231 . 0 0 "[ . 1 . 2]" 1
321 1 48 TRP HH2 1 51 PRO HD3 3.800 . 5.600 3.927 2.625 5.279 . 0 0 "[ . 1 . 2]" 1
322 1 48 TRP HZ2 1 50 CYS HA 2.800 . 3.800 3.452 2.799 3.868 0.068 15 0 "[ . 1 . 2]" 1
323 1 48 TRP HZ2 1 51 PRO QG 5.300 . 6.000 4.286 2.455 5.850 . 0 0 "[ . 1 . 2]" 1
324 1 48 TRP HZ3 1 50 CYS HA 4.000 . 6.000 4.161 3.542 4.826 . 0 0 "[ . 1 . 2]" 1
325 1 48 TRP HZ3 1 50 CYS QB 3.900 . 5.800 3.543 2.627 4.993 . 0 0 "[ . 1 . 2]" 1
326 1 49 GLN H 1 49 GLN QB 2.500 . 3.300 2.604 2.193 3.183 . 0 0 "[ . 1 . 2]" 1
327 1 49 GLN H 1 49 GLN HG2 4.000 . 6.000 4.090 2.208 4.992 . 0 0 "[ . 1 . 2]" 1
328 1 49 GLN H 1 49 GLN HG3 4.000 . 6.000 4.234 3.183 4.855 . 0 0 "[ . 1 . 2]" 1
329 1 49 GLN H 1 50 CYS H 3.600 . 5.200 4.336 4.200 4.499 . 0 0 "[ . 1 . 2]" 1
330 1 49 GLN HA 1 49 GLN HE21 6.000 . 6.000 3.256 1.753 4.720 . 0 0 "[ . 1 . 2]" 1
331 1 49 GLN HA 1 49 GLN HE22 6.000 . 6.000 4.500 3.106 5.932 . 0 0 "[ . 1 . 2]" 1
332 1 49 GLN HA 1 49 GLN HG2 3.200 . 4.400 2.914 2.027 4.131 . 0 0 "[ . 1 . 2]" 1
333 1 49 GLN HA 1 49 GLN HG3 3.300 . 4.700 3.273 2.407 4.072 . 0 0 "[ . 1 . 2]" 1
334 1 49 GLN HA 1 50 CYS H 2.000 . 2.500 2.215 2.091 2.352 . 0 0 "[ . 1 . 2]" 1
335 1 49 GLN QB 1 49 GLN HG3 2.600 . 3.400 2.267 2.125 2.489 . 0 0 "[ . 1 . 2]" 1
336 1 49 GLN QB 1 50 CYS H 3.600 . 5.200 3.220 2.486 3.788 . 0 0 "[ . 1 . 2]" 1
337 1 49 GLN HE21 1 49 GLN HG2 3.400 . 4.800 2.792 2.118 3.555 . 0 0 "[ . 1 . 2]" 1
338 1 49 GLN HE21 1 49 GLN HG3 3.200 . 4.400 2.967 2.102 3.584 . 0 0 "[ . 1 . 2]" 1
339 1 49 GLN HE21 1 53 CYS QB 4.300 . 6.000 4.870 2.358 6.180 0.180 2 0 "[ . 1 . 2]" 1
340 1 49 GLN HE22 1 49 GLN HG2 4.000 . 6.000 3.739 3.441 4.097 . 0 0 "[ . 1 . 2]" 1
341 1 49 GLN HE22 1 49 GLN HG3 3.900 . 5.800 3.823 3.428 4.111 . 0 0 "[ . 1 . 2]" 1
342 1 49 GLN HE22 1 53 CYS QB 4.200 . 6.000 4.872 2.650 6.116 0.116 7 0 "[ . 1 . 2]" 1
343 1 49 GLN HG2 1 50 CYS H 3.700 . 5.400 4.002 2.214 5.019 . 0 0 "[ . 1 . 2]" 1
344 1 49 GLN HG3 1 50 CYS H 6.000 . 6.000 4.138 2.887 5.434 . 0 0 "[ . 1 . 2]" 1
345 1 50 CYS H 1 50 CYS QB 2.500 . 3.300 2.639 2.254 2.938 . 0 0 "[ . 1 . 2]" 1
346 1 50 CYS HA 1 51 PRO HD2 2.700 . 3.600 2.674 2.107 3.351 . 0 0 "[ . 1 . 2]" 1
347 1 50 CYS HA 1 51 PRO HD3 6.000 . 6.000 2.151 1.806 2.758 . 0 0 "[ . 1 . 2]" 1
348 1 51 PRO HA 1 51 PRO QB 2.300 . 3.000 2.189 2.176 2.208 . 0 0 "[ . 1 . 2]" 1
349 1 51 PRO HA 1 52 ARG H 6.000 . 6.000 3.207 2.685 3.506 . 0 0 "[ . 1 . 2]" 1
350 1 51 PRO HA 1 54 THR H 4.300 . 6.000 4.897 3.435 6.186 0.186 1 0 "[ . 1 . 2]" 1
351 1 51 PRO QB 1 51 PRO HD2 3.100 . 4.300 3.373 2.902 3.542 . 0 0 "[ . 1 . 2]" 1
352 1 51 PRO QB 1 51 PRO HD3 3.600 . 5.300 3.179 2.873 3.551 . 0 0 "[ . 1 . 2]" 1
353 1 51 PRO QB 1 52 ARG H 6.000 . 6.000 3.626 2.365 4.002 . 0 0 "[ . 1 . 2]" 1
354 1 51 PRO HD2 1 52 ARG H 6.000 . 6.000 2.872 2.321 4.121 . 0 0 "[ . 1 . 2]" 1
355 1 51 PRO HD3 1 52 ARG H 6.000 . 6.000 3.925 3.572 4.696 . 0 0 "[ . 1 . 2]" 1
356 1 51 PRO QG 1 52 ARG H 6.000 . 6.000 3.562 1.955 4.354 . 0 0 "[ . 1 . 2]" 1
357 1 52 ARG H 1 52 ARG HA 2.900 . 4.000 2.902 2.715 2.951 . 0 0 "[ . 1 . 2]" 1
358 1 52 ARG H 1 52 ARG HD2 6.000 . 6.000 4.880 3.656 6.099 0.099 12 0 "[ . 1 . 2]" 1
359 1 52 ARG H 1 52 ARG HD3 6.000 . 6.000 5.124 4.296 6.044 0.044 9 0 "[ . 1 . 2]" 1
360 1 52 ARG H 1 52 ARG HG2 4.900 . 6.000 4.499 3.555 5.229 . 0 0 "[ . 1 . 2]" 1
361 1 52 ARG H 1 53 CYS H 2.300 . 3.000 2.208 1.575 2.648 0.025 1 0 "[ . 1 . 2]" 1
362 1 52 ARG H 1 54 THR H 3.500 . 5.000 3.518 2.854 4.335 . 0 0 "[ . 1 . 2]" 1
363 1 52 ARG HA 1 52 ARG HD3 4.400 . 6.000 3.826 1.733 4.948 0.167 14 0 "[ . 1 . 2]" 1
364 1 52 ARG HA 1 53 CYS H 6.000 . 6.000 3.369 2.732 3.624 . 0 0 "[ . 1 . 2]" 1
365 1 52 ARG HB2 1 53 CYS H 6.000 . 6.000 3.551 2.684 4.474 . 0 0 "[ . 1 . 2]" 1
366 1 52 ARG HB3 1 53 CYS H 6.000 . 6.000 3.202 1.834 4.674 . 0 0 "[ . 1 . 2]" 1
367 1 52 ARG HG2 1 53 CYS H 6.000 . 6.000 4.889 3.693 5.888 . 0 0 "[ . 1 . 2]" 1
368 1 52 ARG HG3 1 53 CYS H 6.000 . 6.000 4.727 3.357 5.806 . 0 0 "[ . 1 . 2]" 1
369 1 53 CYS H 1 53 CYS HA 2.900 . 4.000 2.775 2.250 2.942 . 0 0 "[ . 1 . 2]" 1
370 1 53 CYS H 1 53 CYS QB 2.200 . 2.800 2.784 2.171 2.960 0.160 9 0 "[ . 1 . 2]" 1
371 1 53 CYS H 1 54 THR H 2.600 . 3.400 2.640 1.936 3.556 0.156 9 0 "[ . 1 . 2]" 1
372 1 53 CYS HA 1 53 CYS QB 2.300 . 3.000 2.261 2.140 2.531 . 0 0 "[ . 1 . 2]" 1
373 1 53 CYS HA 1 54 THR H 4.800 . 6.000 3.200 2.453 3.533 . 0 0 "[ . 1 . 2]" 1
374 1 53 CYS QB 1 54 THR H 3.100 . 4.300 3.263 1.920 3.960 . 0 0 "[ . 1 . 2]" 1
375 1 54 THR HB 1 55 CYS H 6.000 . 6.000 3.553 1.417 4.303 0.083 5 0 "[ . 1 . 2]" 1
376 1 55 CYS H 1 55 CYS QB 3.800 . 5.600 2.860 2.302 3.451 . 0 0 "[ . 1 . 2]" 1
377 1 56 PRO HA 1 57 ALA H 6.000 . 6.000 2.820 2.125 3.525 . 0 0 "[ . 1 . 2]" 1
378 1 56 PRO HB2 1 57 ALA H 6.000 . 6.000 3.762 1.494 4.359 0.006 4 0 "[ . 1 . 2]" 1
379 1 56 PRO HB3 1 57 ALA H 6.000 . 6.000 4.283 3.126 4.674 . 0 0 "[ . 1 . 2]" 1
380 1 56 PRO HG2 1 57 ALA H 6.000 . 6.000 4.481 2.640 5.698 . 0 0 "[ . 1 . 2]" 1
381 1 56 PRO HG3 1 57 ALA H 6.000 . 6.000 4.991 3.942 5.601 . 0 0 "[ . 1 . 2]" 1
382 1 57 ALA HA 1 58 LEU H 6.000 . 6.000 2.909 2.279 3.560 . 0 0 "[ . 1 . 2]" 1
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