NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
493531 |
2jm0   |
15000 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jm0
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 448
_Distance_constraint_stats_list.Viol_count 1187
_Distance_constraint_stats_list.Viol_total 3562.274
_Distance_constraint_stats_list.Viol_max 0.554
_Distance_constraint_stats_list.Viol_rms 0.0671
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0199
_Distance_constraint_stats_list.Viol_average_violations_only 0.1501
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 SER 12.652 0.554 19 4 "[ -* *1 . +2]"
1 3 ASP 11.152 0.350 11 0 "[ . 1 . 2]"
1 4 GLU 12.172 0.350 11 0 "[ . 1 . 2]"
1 5 ASP 15.882 0.554 19 4 "[ -* *1 . +2]"
1 6 PHE 11.921 0.407 15 0 "[ . 1 . 2]"
1 7 ARG 5.561 0.229 6 0 "[ . 1 . 2]"
1 8 ALA 0.335 0.023 19 0 "[ . 1 . 2]"
1 9 VAL 13.342 0.407 15 0 "[ . 1 . 2]"
1 11 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 MET 1.193 0.264 14 0 "[ . 1 . 2]"
1 13 THR 11.839 0.476 7 0 "[ . 1 . 2]"
1 14 ARG 9.611 0.265 7 0 "[ . 1 . 2]"
1 15 SER 9.118 0.476 7 0 "[ . 1 . 2]"
1 16 ALA 8.348 0.377 19 0 "[ . 1 . 2]"
1 17 PHE 22.360 0.377 19 0 "[ . 1 . 2]"
1 18 ALA 0.099 0.052 6 0 "[ . 1 . 2]"
1 19 ASN 6.160 0.376 20 0 "[ . 1 . 2]"
1 20 LEU 8.042 0.376 20 0 "[ . 1 . 2]"
1 21 PRO 22.636 0.405 20 0 "[ . 1 . 2]"
1 22 LEU 8.938 0.405 20 0 "[ . 1 . 2]"
1 23 TRP 6.678 0.191 5 0 "[ . 1 . 2]"
1 24 ARG 36.336 0.387 16 0 "[ . 1 . 2]"
1 25 GLN 9.328 0.372 6 0 "[ . 1 . 2]"
1 26 GLN 2.472 0.210 5 0 "[ . 1 . 2]"
1 27 ASN 7.315 0.191 5 0 "[ . 1 . 2]"
1 28 LEU 8.009 0.284 9 0 "[ . 1 . 2]"
1 29 ARG 11.738 0.492 5 0 "[ . 1 . 2]"
1 30 ARG 17.573 0.492 5 0 "[ . 1 . 2]"
1 31 GLU 3.851 0.350 18 0 "[ . 1 . 2]"
1 32 ARG 15.566 0.379 14 0 "[ . 1 . 2]"
1 33 GLY 0.253 0.088 5 0 "[ . 1 . 2]"
1 34 LEU 8.718 0.402 19 0 "[ . 1 . 2]"
1 35 PHE 7.228 0.402 19 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 SER HA 1 2 SER QB 3.200 . 4.500 2.280 2.185 2.474 . 0 0 "[ . 1 . 2]" 1
2 1 2 SER H 1 2 SER HA 2.800 . 3.900 2.716 2.355 2.972 . 0 0 "[ . 1 . 2]" 1
3 1 2 SER H 1 2 SER QB 3.100 . 3.600 2.766 2.214 3.182 . 0 0 "[ . 1 . 2]" 1
4 1 2 SER QB 1 3 ASP H 3.800 2.500 5.300 3.975 3.789 4.083 . 0 0 "[ . 1 . 2]" 1
5 1 2 SER H 1 3 ASP H 3.800 2.300 5.300 3.386 2.853 3.934 . 0 0 "[ . 1 . 2]" 1
6 1 2 SER QB 1 4 GLU H 3.000 2.400 4.200 4.160 3.859 4.439 0.239 15 0 "[ . 1 . 2]" 1
7 1 2 SER HA 1 5 ASP H 2.300 . 3.200 3.550 3.168 3.754 0.554 19 4 "[ -* *1 . +2]" 1
8 1 2 SER QB 1 5 ASP H 2.500 . 3.500 2.983 2.574 3.601 0.101 15 0 "[ . 1 . 2]" 1
9 1 2 SER H 1 5 ASP QB 3.500 2.100 4.900 5.092 4.848 5.390 0.490 12 0 "[ . 1 . 2]" 1
10 1 3 ASP H 1 3 ASP HA 2.700 . 3.800 2.837 2.824 2.855 . 0 0 "[ . 1 . 2]" 1
11 1 3 ASP H 1 3 ASP QB 2.500 . 3.500 2.460 2.280 2.594 . 0 0 "[ . 1 . 2]" 1
12 1 3 ASP QB 1 4 GLU HA 3.600 2.200 5.000 4.182 3.959 4.452 . 0 0 "[ . 1 . 2]" 1
13 1 3 ASP QB 1 4 GLU H 2.600 . 3.600 3.030 2.666 3.514 . 0 0 "[ . 1 . 2]" 1
14 1 3 ASP H 1 4 GLU QB 3.000 . 4.200 4.497 4.447 4.550 0.350 11 0 "[ . 1 . 2]" 1
15 1 3 ASP H 1 4 GLU H 2.500 . 3.500 2.694 2.644 2.729 . 0 0 "[ . 1 . 2]" 1
16 1 3 ASP H 1 5 ASP H 4.300 2.600 6.000 4.485 4.358 4.573 . 0 0 "[ . 1 . 2]" 1
17 1 3 ASP HA 1 6 PHE QB 3.700 2.200 5.200 2.286 2.206 2.456 . 0 0 "[ . 1 . 2]" 1
18 1 3 ASP HA 1 6 PHE H 2.900 . 4.100 3.710 3.480 3.842 . 0 0 "[ . 1 . 2]" 1
19 1 3 ASP H 1 6 PHE QB 4.200 2.500 5.900 4.163 4.063 4.359 . 0 0 "[ . 1 . 2]" 1
20 1 3 ASP QB 1 7 ARG HE 4.400 2.600 6.200 5.682 3.822 6.247 0.047 17 0 "[ . 1 . 2]" 1
21 1 3 ASP HA 1 13 THR MG 3.600 2.200 5.000 5.116 5.073 5.161 0.161 4 0 "[ . 1 . 2]" 1
22 1 3 ASP HA 1 14 ARG QG 3.300 . 4.600 3.469 3.211 4.004 . 0 0 "[ . 1 . 2]" 1
23 1 3 ASP QB 1 14 ARG QB 4.000 2.400 5.600 5.216 4.869 5.516 . 0 0 "[ . 1 . 2]" 1
24 1 3 ASP QB 1 14 ARG QG 3.000 . 4.200 4.336 4.237 4.428 0.228 7 0 "[ . 1 . 2]" 1
25 1 4 GLU HA 1 4 GLU QG 3.200 . 4.500 2.454 2.313 2.671 . 0 0 "[ . 1 . 2]" 1
26 1 4 GLU H 1 4 GLU HA 2.600 . 3.600 2.895 2.879 2.926 . 0 0 "[ . 1 . 2]" 1
27 1 4 GLU H 1 4 GLU QB 2.500 . 3.500 2.274 2.257 2.301 . 0 0 "[ . 1 . 2]" 1
28 1 4 GLU H 1 4 GLU QG 3.300 . 4.600 4.021 3.966 4.095 . 0 0 "[ . 1 . 2]" 1
29 1 4 GLU QB 1 5 ASP HA 2.700 . 3.800 4.036 4.004 4.073 0.273 2 0 "[ . 1 . 2]" 1
30 1 4 GLU H 1 5 ASP H 2.600 . 3.600 2.682 2.612 2.727 . 0 0 "[ . 1 . 2]" 1
31 1 4 GLU HA 1 7 ARG QB 3.300 . 4.600 3.321 3.185 3.456 . 0 0 "[ . 1 . 2]" 1
32 1 4 GLU HA 1 7 ARG H 3.100 . 4.300 4.109 3.901 4.304 0.004 2 0 "[ . 1 . 2]" 1
33 1 4 GLU H 1 7 ARG H 4.300 2.600 6.000 4.685 4.584 4.832 . 0 0 "[ . 1 . 2]" 1
34 1 4 GLU QG 1 8 ALA MB 3.100 . 4.300 4.079 3.899 4.292 . 0 0 "[ . 1 . 2]" 1
35 1 5 ASP HA 1 5 ASP QB 2.400 . 3.300 2.422 2.330 2.482 . 0 0 "[ . 1 . 2]" 1
36 1 5 ASP H 1 5 ASP HA 2.700 . 3.800 2.888 2.859 2.912 . 0 0 "[ . 1 . 2]" 1
37 1 5 ASP H 1 5 ASP QB 2.300 . 3.200 2.319 2.211 2.545 . 0 0 "[ . 1 . 2]" 1
38 1 5 ASP HA 1 6 PHE H 3.100 . 4.300 3.559 3.546 3.578 . 0 0 "[ . 1 . 2]" 1
39 1 5 ASP QB 1 6 PHE QB 3.800 2.300 5.300 3.964 3.841 4.056 . 0 0 "[ . 1 . 2]" 1
40 1 5 ASP QB 1 6 PHE H 3.200 . 4.500 2.465 2.266 2.599 . 0 0 "[ . 1 . 2]" 1
41 1 5 ASP QB 1 9 VAL QG 3.200 . 4.500 3.809 3.374 4.219 . 0 0 "[ . 1 . 2]" 1
42 1 6 PHE HA 1 6 PHE QB 3.200 . 3.800 2.357 2.351 2.363 . 0 0 "[ . 1 . 2]" 1
43 1 6 PHE HA 1 6 PHE QD 2.700 . 3.800 2.968 2.891 3.045 . 0 0 "[ . 1 . 2]" 1
44 1 6 PHE H 1 6 PHE HA 2.600 . 3.700 2.816 2.801 2.841 . 0 0 "[ . 1 . 2]" 1
45 1 6 PHE QB 1 6 PHE QD 2.400 . 3.100 2.149 2.149 2.150 . 0 0 "[ . 1 . 2]" 1
46 1 6 PHE H 1 6 PHE QB 2.500 . 3.200 2.273 2.270 2.277 . 0 0 "[ . 1 . 2]" 1
47 1 6 PHE H 1 6 PHE QD 3.100 . 4.400 4.202 4.198 4.204 . 0 0 "[ . 1 . 2]" 1
48 1 6 PHE QB 1 7 ARG HA 3.400 2.100 4.700 4.118 4.107 4.132 . 0 0 "[ . 1 . 2]" 1
49 1 6 PHE QB 1 7 ARG H 3.100 . 4.300 2.172 2.145 2.196 . 0 0 "[ . 1 . 2]" 1
50 1 6 PHE QD 1 7 ARG QB 2.900 2.100 4.100 3.303 3.274 3.341 . 0 0 "[ . 1 . 2]" 1
51 1 6 PHE QE 1 7 ARG HA 2.800 . 3.900 3.790 3.719 3.869 . 0 0 "[ . 1 . 2]" 1
52 1 6 PHE QE 1 7 ARG QB 3.400 . 4.800 4.983 4.949 5.029 0.229 6 0 "[ . 1 . 2]" 1
53 1 6 PHE H 1 8 ALA H 4.300 2.600 6.000 4.112 4.055 4.177 . 0 0 "[ . 1 . 2]" 1
54 1 6 PHE HA 1 9 VAL QG 2.700 2.300 3.800 2.804 2.647 2.983 . 0 0 "[ . 1 . 2]" 1
55 1 6 PHE HA 1 9 VAL H 3.300 . 4.600 3.330 3.292 3.381 . 0 0 "[ . 1 . 2]" 1
56 1 6 PHE H 1 9 VAL HB 3.700 2.200 5.200 5.497 5.445 5.607 0.407 15 0 "[ . 1 . 2]" 1
57 1 6 PHE QE 1 12 MET QG 3.700 2.200 5.200 3.435 2.833 5.254 0.054 20 0 "[ . 1 . 2]" 1
58 1 6 PHE QB 1 14 ARG HE 4.100 2.500 5.700 4.842 2.603 5.783 0.083 9 0 "[ . 1 . 2]" 1
59 1 6 PHE QD 1 14 ARG QB 3.900 2.300 5.500 4.568 4.327 4.926 . 0 0 "[ . 1 . 2]" 1
60 1 6 PHE QD 1 14 ARG QG 2.500 2.100 3.500 2.835 2.567 3.155 . 0 0 "[ . 1 . 2]" 1
61 1 6 PHE QD 1 14 ARG H 3.200 . 4.500 3.413 3.192 3.731 . 0 0 "[ . 1 . 2]" 1
62 1 6 PHE QE 1 14 ARG QB 4.100 2.500 5.700 4.120 4.015 4.352 . 0 0 "[ . 1 . 2]" 1
63 1 6 PHE QE 1 14 ARG QG 2.400 . 3.400 2.868 2.799 3.101 . 0 0 "[ . 1 . 2]" 1
64 1 6 PHE HZ 1 14 ARG HA 2.900 . 4.100 2.864 2.728 3.026 . 0 0 "[ . 1 . 2]" 1
65 1 6 PHE HZ 1 14 ARG QB 3.700 2.200 5.200 4.397 4.301 4.646 . 0 0 "[ . 1 . 2]" 1
66 1 6 PHE HZ 1 14 ARG QG 3.800 2.300 5.300 3.225 3.022 3.742 . 0 0 "[ . 1 . 2]" 1
67 1 6 PHE QE 1 17 PHE HA 3.500 2.100 4.900 4.994 4.891 5.194 0.294 19 0 "[ . 1 . 2]" 1
68 1 6 PHE QE 1 17 PHE QB 3.500 2.100 4.700 2.502 2.370 2.675 . 0 0 "[ . 1 . 2]" 1
69 1 6 PHE HZ 1 17 PHE QB 2.300 . 3.200 2.171 2.121 2.363 . 0 0 "[ . 1 . 2]" 1
70 1 6 PHE HZ 1 17 PHE QD 2.000 . 2.800 2.609 2.419 2.895 0.095 14 0 "[ . 1 . 2]" 1
71 1 7 ARG HA 1 7 ARG QG 2.600 . 3.600 2.348 2.316 2.357 . 0 0 "[ . 1 . 2]" 1
72 1 7 ARG H 1 7 ARG HA 2.600 . 3.600 2.795 2.790 2.798 . 0 0 "[ . 1 . 2]" 1
73 1 7 ARG QB 1 7 ARG QD 3.000 . 4.100 2.214 2.098 2.323 . 0 0 "[ . 1 . 2]" 1
74 1 7 ARG QB 1 7 ARG HE 3.400 2.200 4.800 2.723 2.137 3.763 0.063 3 0 "[ . 1 . 2]" 1
75 1 7 ARG QB 1 7 ARG QG 2.100 . 2.800 2.107 2.104 2.108 . 0 0 "[ . 1 . 2]" 1
76 1 7 ARG H 1 7 ARG QB 2.600 . 3.400 2.264 2.247 2.275 . 0 0 "[ . 1 . 2]" 1
77 1 7 ARG QD 1 7 ARG HE 2.600 . 3.600 2.425 2.236 2.527 . 0 0 "[ . 1 . 2]" 1
78 1 7 ARG QD 1 7 ARG QG 3.200 . 4.200 2.044 2.025 2.068 . 0 0 "[ . 1 . 2]" 1
79 1 7 ARG H 1 7 ARG QD 4.200 2.500 5.800 4.572 4.377 4.767 . 0 0 "[ . 1 . 2]" 1
80 1 7 ARG HE 1 7 ARG QG 3.100 . 4.400 2.657 2.432 3.042 . 0 0 "[ . 1 . 2]" 1
81 1 7 ARG H 1 7 ARG QG 2.800 . 3.900 3.968 3.950 3.981 0.081 16 0 "[ . 1 . 2]" 1
82 1 7 ARG QG 1 8 ALA HA 3.100 . 4.300 3.729 3.618 3.866 . 0 0 "[ . 1 . 2]" 1
83 1 7 ARG HA 1 9 VAL H 3.000 . 4.200 4.139 4.091 4.196 . 0 0 "[ . 1 . 2]" 1
84 1 7 ARG QG 1 11 GLY H 3.600 2.500 5.000 3.835 3.630 4.263 . 0 0 "[ . 1 . 2]" 1
85 1 8 ALA HA 1 8 ALA MB 2.100 . 3.000 2.149 2.146 2.151 . 0 0 "[ . 1 . 2]" 1
86 1 8 ALA H 1 8 ALA HA 2.600 . 3.600 2.881 2.870 2.893 . 0 0 "[ . 1 . 2]" 1
87 1 8 ALA H 1 8 ALA MB 2.100 . 2.900 2.246 2.221 2.253 . 0 0 "[ . 1 . 2]" 1
88 1 8 ALA HA 1 9 VAL H 2.500 . 3.500 3.517 3.509 3.523 0.023 19 0 "[ . 1 . 2]" 1
89 1 8 ALA MB 1 9 VAL HA 3.500 2.100 4.900 3.849 3.827 3.867 . 0 0 "[ . 1 . 2]" 1
90 1 8 ALA MB 1 9 VAL QG 3.400 . 4.800 3.047 2.955 3.108 . 0 0 "[ . 1 . 2]" 1
91 1 8 ALA MB 1 9 VAL H 2.400 . 3.400 2.754 2.722 2.777 . 0 0 "[ . 1 . 2]" 1
92 1 8 ALA H 1 9 VAL H 2.500 . 3.500 2.600 2.560 2.640 . 0 0 "[ . 1 . 2]" 1
93 1 8 ALA HA 1 11 GLY H 3.000 . 4.200 3.795 3.699 4.034 . 0 0 "[ . 1 . 2]" 1
94 1 9 VAL HA 1 9 VAL QG 2.200 . 3.100 2.099 2.061 2.112 . 0 0 "[ . 1 . 2]" 1
95 1 9 VAL H 1 9 VAL HA 2.600 . 3.700 2.895 2.877 2.920 . 0 0 "[ . 1 . 2]" 1
96 1 9 VAL HB 1 9 VAL QG 2.200 . 3.100 1.913 1.911 1.915 . 0 0 "[ . 1 . 2]" 1
97 1 9 VAL H 1 9 VAL HB 2.300 . 3.200 2.435 2.417 2.473 . 0 0 "[ . 1 . 2]" 1
98 1 9 VAL H 1 9 VAL QG 3.000 . 4.200 2.253 2.184 2.348 . 0 0 "[ . 1 . 2]" 1
99 1 9 VAL HA 1 11 GLY H 3.600 2.100 5.100 4.531 4.133 4.848 . 0 0 "[ . 1 . 2]" 1
100 1 9 VAL QG 1 11 GLY H 4.400 2.600 6.200 4.396 4.291 4.546 . 0 0 "[ . 1 . 2]" 1
101 1 9 VAL H 1 11 GLY H 3.400 . 4.800 3.636 3.523 3.793 . 0 0 "[ . 1 . 2]" 1
102 1 9 VAL QG 1 32 ARG QB 2.600 . 3.600 3.416 3.073 3.655 0.055 16 0 "[ . 1 . 2]" 1
103 1 9 VAL QG 1 32 ARG QD 2.800 2.500 3.900 2.428 2.176 2.766 0.324 2 0 "[ . 1 . 2]" 1
104 1 9 VAL QG 1 32 ARG HE 3.800 2.300 5.300 3.337 2.235 4.773 0.065 11 0 "[ . 1 . 2]" 1
105 1 9 VAL QG 1 32 ARG QG 2.600 2.400 3.600 2.891 2.176 3.963 0.363 17 0 "[ . 1 . 2]" 1
106 1 11 GLY H 1 11 GLY QA 2.500 . 3.200 2.276 2.236 2.319 . 0 0 "[ . 1 . 2]" 1
107 1 11 GLY QA 1 12 MET H 3.200 . 4.100 2.889 2.827 2.928 . 0 0 "[ . 1 . 2]" 1
108 1 11 GLY H 1 12 MET H 2.400 . 3.400 2.439 2.252 2.803 . 0 0 "[ . 1 . 2]" 1
109 1 12 MET HA 1 12 MET QG 3.600 2.200 5.000 3.052 2.208 3.433 . 0 0 "[ . 1 . 2]" 1
110 1 12 MET QB 1 12 MET QG 2.100 . 2.800 2.087 2.039 2.109 . 0 0 "[ . 1 . 2]" 1
111 1 12 MET H 1 12 MET QB 2.700 . 3.800 3.110 2.642 3.326 . 0 0 "[ . 1 . 2]" 1
112 1 12 MET H 1 12 MET QG 3.400 . 4.800 2.783 2.252 4.334 . 0 0 "[ . 1 . 2]" 1
113 1 12 MET HA 1 13 THR H 3.300 . 4.600 2.391 2.342 2.500 . 0 0 "[ . 1 . 2]" 1
114 1 12 MET QB 1 13 THR H . 2.300 3.400 2.721 2.319 3.397 . 0 0 "[ . 1 . 2]" 1
115 1 12 MET QG 1 13 THR H 3.500 2.100 4.200 3.381 1.941 4.034 0.159 14 0 "[ . 1 . 2]" 1
116 1 12 MET QB 1 16 ALA MB 3.500 2.100 3.500 2.474 2.153 3.764 0.264 14 0 "[ . 1 . 2]" 1
117 1 12 MET QG 1 16 ALA MB 3.100 . 4.300 2.932 2.040 3.722 . 0 0 "[ . 1 . 2]" 1
118 1 12 MET QB 1 17 PHE QD 3.700 2.200 5.200 4.281 2.753 5.181 . 0 0 "[ . 1 . 2]" 1
119 1 12 MET QG 1 17 PHE HA 3.900 2.400 5.400 3.759 2.669 4.663 . 0 0 "[ . 1 . 2]" 1
120 1 12 MET QG 1 17 PHE QD 3.200 . 4.500 3.386 2.331 4.656 0.156 6 0 "[ . 1 . 2]" 1
121 1 12 MET QG 1 17 PHE H 3.000 . 4.200 3.337 2.451 4.029 . 0 0 "[ . 1 . 2]" 1
122 1 12 MET ME 1 20 LEU QD 3.100 . 4.400 3.661 2.862 4.425 0.025 2 0 "[ . 1 . 2]" 1
123 1 13 THR HA 1 13 THR MG 2.100 . 3.000 2.244 2.218 2.269 . 0 0 "[ . 1 . 2]" 1
124 1 13 THR HB 1 13 THR MG 2.200 . 3.100 2.147 2.146 2.148 . 0 0 "[ . 1 . 2]" 1
125 1 13 THR H 1 13 THR HB 2.600 . 3.600 3.588 3.571 3.623 0.023 9 0 "[ . 1 . 2]" 1
126 1 13 THR HA 1 14 ARG H 2.300 . 3.200 2.352 2.317 2.390 . 0 0 "[ . 1 . 2]" 1
127 1 13 THR HB 1 14 ARG H 2.100 . 2.900 2.732 2.615 2.841 . 0 0 "[ . 1 . 2]" 1
128 1 13 THR H 1 14 ARG H 3.900 2.400 5.400 4.666 4.645 4.678 . 0 0 "[ . 1 . 2]" 1
129 1 13 THR HA 1 15 SER H 2.600 . 3.600 4.051 4.030 4.076 0.476 7 0 "[ . 1 . 2]" 1
130 1 13 THR HB 1 15 SER H 3.300 . 4.600 2.472 2.419 2.584 . 0 0 "[ . 1 . 2]" 1
131 1 13 THR HA 1 16 ALA H 3.500 2.100 4.900 4.772 4.621 4.930 0.030 14 0 "[ . 1 . 2]" 1
132 1 13 THR HB 1 16 ALA H 4.100 2.500 5.700 3.681 3.183 4.104 . 0 0 "[ . 1 . 2]" 1
133 1 13 THR H 1 16 ALA MB 2.400 . 3.400 3.027 2.629 3.428 0.028 6 0 "[ . 1 . 2]" 1
134 1 13 THR H 1 16 ALA H 3.600 2.200 5.000 3.897 3.652 4.179 . 0 0 "[ . 1 . 2]" 1
135 1 14 ARG HA 1 14 ARG QG 3.300 . 4.600 2.343 2.300 2.515 . 0 0 "[ . 1 . 2]" 1
136 1 14 ARG H 1 14 ARG HA 2.700 . 3.800 2.823 2.815 2.848 . 0 0 "[ . 1 . 2]" 1
137 1 14 ARG QB 1 14 ARG QD 3.700 2.400 5.200 2.333 2.135 2.548 0.265 7 0 "[ . 1 . 2]" 1
138 1 14 ARG H 1 14 ARG QB 2.700 . 3.500 2.475 2.385 2.506 . 0 0 "[ . 1 . 2]" 1
139 1 14 ARG QB 1 14 ARG HE 3.600 2.200 5.000 2.502 2.124 4.166 0.076 6 0 "[ . 1 . 2]" 1
140 1 14 ARG QD 1 14 ARG HE 2.600 . 3.600 2.471 2.242 2.530 . 0 0 "[ . 1 . 2]" 1
141 1 14 ARG H 1 14 ARG QD 2.900 . 4.100 4.014 3.839 4.180 0.080 20 0 "[ . 1 . 2]" 1
142 1 14 ARG HE 1 14 ARG QG 3.400 . 4.800 2.599 2.278 3.412 . 0 0 "[ . 1 . 2]" 1
143 1 14 ARG H 1 14 ARG QG 3.800 2.300 5.300 2.149 2.086 2.352 0.214 16 0 "[ . 1 . 2]" 1
144 1 14 ARG QB 1 15 SER QB 3.900 2.300 5.300 4.470 4.122 4.802 . 0 0 "[ . 1 . 2]" 1
145 1 14 ARG QB 1 15 SER H 2.700 . 3.800 2.840 2.803 2.884 . 0 0 "[ . 1 . 2]" 1
146 1 14 ARG QG 1 15 SER H 4.300 2.600 6.000 4.148 4.098 4.269 . 0 0 "[ . 1 . 2]" 1
147 1 14 ARG H 1 15 SER H 2.500 . 3.500 2.748 2.683 2.772 . 0 0 "[ . 1 . 2]" 1
148 1 14 ARG H 1 16 ALA MB 4.200 2.500 5.900 5.397 5.280 5.600 . 0 0 "[ . 1 . 2]" 1
149 1 14 ARG H 1 16 ALA H 4.100 2.400 5.800 4.569 4.485 4.673 . 0 0 "[ . 1 . 2]" 1
150 1 14 ARG HA 1 17 PHE QD 2.900 . 4.100 3.937 3.684 4.125 0.025 5 0 "[ . 1 . 2]" 1
151 1 14 ARG HA 1 17 PHE H 2.800 . 3.900 3.294 3.138 3.457 . 0 0 "[ . 1 . 2]" 1
152 1 14 ARG QB 1 17 PHE QB 3.400 . 4.800 3.839 3.491 4.069 . 0 0 "[ . 1 . 2]" 1
153 1 14 ARG QG 1 17 PHE QD 3.400 2.100 4.700 4.675 4.416 4.954 0.254 9 0 "[ . 1 . 2]" 1
154 1 14 ARG HA 1 18 ALA H 3.600 2.200 5.000 3.684 3.318 4.168 . 0 0 "[ . 1 . 2]" 1
155 1 15 SER H 1 15 SER QB 2.500 . 3.500 2.476 2.273 2.604 . 0 0 "[ . 1 . 2]" 1
156 1 15 SER QB 1 16 ALA H 3.100 . 4.300 2.677 2.356 3.334 . 0 0 "[ . 1 . 2]" 1
157 1 15 SER H 1 16 ALA H 2.200 . 3.100 2.738 2.649 2.825 . 0 0 "[ . 1 . 2]" 1
158 1 15 SER HA 1 18 ALA MB 2.400 . 3.400 3.001 2.856 3.452 0.052 6 0 "[ . 1 . 2]" 1
159 1 15 SER HA 1 18 ALA H 2.900 . 4.100 3.769 3.695 3.865 . 0 0 "[ . 1 . 2]" 1
160 1 16 ALA HA 1 16 ALA MB 2.200 . 3.100 2.142 2.134 2.152 . 0 0 "[ . 1 . 2]" 1
161 1 16 ALA H 1 16 ALA HA 2.500 . 3.500 2.907 2.898 2.912 . 0 0 "[ . 1 . 2]" 1
162 1 16 ALA H 1 16 ALA MB 2.500 . 3.500 2.205 2.144 2.267 . 0 0 "[ . 1 . 2]" 1
163 1 16 ALA HA 1 17 PHE H 2.300 . 3.200 3.558 3.511 3.577 0.377 19 0 "[ . 1 . 2]" 1
164 1 16 ALA MB 1 17 PHE H 2.300 . 3.200 2.527 2.318 2.746 . 0 0 "[ . 1 . 2]" 1
165 1 16 ALA H 1 17 PHE QD 4.400 2.600 6.200 6.223 6.102 6.269 0.069 16 0 "[ . 1 . 2]" 1
166 1 16 ALA H 1 18 ALA H 3.700 2.200 5.200 3.995 3.871 4.205 . 0 0 "[ . 1 . 2]" 1
167 1 16 ALA HA 1 19 ASN QB 3.600 2.200 4.500 3.427 2.841 4.013 . 0 0 "[ . 1 . 2]" 1
168 1 16 ALA HA 1 19 ASN H 3.100 . 4.300 3.595 3.449 3.845 . 0 0 "[ . 1 . 2]" 1
169 1 17 PHE HA 1 17 PHE QD 4.400 2.600 6.200 2.483 2.335 2.590 0.265 13 0 "[ . 1 . 2]" 1
170 1 17 PHE H 1 17 PHE HA 2.400 . 3.300 2.839 2.832 2.850 . 0 0 "[ . 1 . 2]" 1
171 1 17 PHE QB 1 17 PHE QD 3.200 . 3.800 2.155 2.152 2.161 . 0 0 "[ . 1 . 2]" 1
172 1 17 PHE QB 1 17 PHE QE 3.800 2.300 5.100 3.967 3.965 3.971 . 0 0 "[ . 1 . 2]" 1
173 1 17 PHE H 1 17 PHE QB 2.300 . 3.200 2.247 2.218 2.262 . 0 0 "[ . 1 . 2]" 1
174 1 17 PHE H 1 17 PHE QD 3.700 2.200 5.200 4.114 4.050 4.146 . 0 0 "[ . 1 . 2]" 1
175 1 17 PHE HA 1 18 ALA H 3.300 . 4.600 3.540 3.525 3.552 . 0 0 "[ . 1 . 2]" 1
176 1 17 PHE QB 1 18 ALA H 2.600 . 3.600 2.636 2.564 2.714 . 0 0 "[ . 1 . 2]" 1
177 1 17 PHE H 1 18 ALA H 2.400 . 3.400 2.718 2.678 2.740 . 0 0 "[ . 1 . 2]" 1
178 1 17 PHE HA 1 19 ASN H 2.500 . 3.500 3.515 3.273 3.608 0.108 10 0 "[ . 1 . 2]" 1
179 1 17 PHE HA 1 20 LEU QD 3.700 2.200 4.200 3.227 2.930 3.508 . 0 0 "[ . 1 . 2]" 1
180 1 17 PHE HA 1 20 LEU H 3.400 . 4.800 3.743 3.636 3.920 . 0 0 "[ . 1 . 2]" 1
181 1 17 PHE QD 1 20 LEU QD 4.500 2.700 6.300 2.994 2.699 3.237 0.001 16 0 "[ . 1 . 2]" 1
182 1 17 PHE QD 1 25 GLN QB 4.200 2.500 5.900 3.529 3.059 3.956 . 0 0 "[ . 1 . 2]" 1
183 1 17 PHE HZ 1 25 GLN HA 3.600 2.200 5.000 3.163 2.989 3.327 . 0 0 "[ . 1 . 2]" 1
184 1 17 PHE HZ 1 25 GLN QB 3.600 2.200 3.900 4.119 3.989 4.272 0.372 6 0 "[ . 1 . 2]" 1
185 1 17 PHE HZ 1 28 LEU QB 2.600 2.100 3.600 2.250 2.222 2.291 . 0 0 "[ . 1 . 2]" 1
186 1 17 PHE HZ 1 28 LEU QD 2.600 . 3.600 2.796 2.591 2.982 . 0 0 "[ . 1 . 2]" 1
187 1 17 PHE HZ 1 28 LEU HG 3.000 . 4.200 4.305 4.276 4.357 0.157 14 0 "[ . 1 . 2]" 1
188 1 17 PHE HZ 1 28 LEU H 4.000 2.400 5.600 4.683 4.593 4.741 . 0 0 "[ . 1 . 2]" 1
189 1 17 PHE QD 1 29 ARG QD 4.500 2.700 6.300 3.278 3.127 3.578 . 0 0 "[ . 1 . 2]" 1
190 1 17 PHE HZ 1 29 ARG QB 3.800 2.300 5.300 4.932 4.670 5.135 . 0 0 "[ . 1 . 2]" 1
191 1 17 PHE HZ 1 29 ARG QD 4.100 2.500 5.700 4.263 3.907 4.569 . 0 0 "[ . 1 . 2]" 1
192 1 17 PHE HZ 1 29 ARG QG 2.700 2.100 3.800 2.897 2.602 3.139 . 0 0 "[ . 1 . 2]" 1
193 1 17 PHE HZ 1 29 ARG H 2.900 . 4.100 4.176 4.058 4.276 0.176 2 0 "[ . 1 . 2]" 1
194 1 18 ALA HA 1 18 ALA MB 2.200 . 3.100 2.151 2.147 2.153 . 0 0 "[ . 1 . 2]" 1
195 1 18 ALA H 1 18 ALA HA 2.600 . 3.600 2.845 2.832 2.865 . 0 0 "[ . 1 . 2]" 1
196 1 18 ALA H 1 18 ALA MB 2.100 . 3.000 2.242 2.224 2.253 . 0 0 "[ . 1 . 2]" 1
197 1 18 ALA MB 1 19 ASN H 2.600 . 3.600 3.022 2.964 3.234 . 0 0 "[ . 1 . 2]" 1
198 1 18 ALA H 1 19 ASN QB 4.300 2.600 6.000 4.622 4.409 4.833 . 0 0 "[ . 1 . 2]" 1
199 1 18 ALA H 1 19 ASN H 2.400 . 3.400 2.675 2.618 2.711 . 0 0 "[ . 1 . 2]" 1
200 1 18 ALA HA 1 20 LEU H 3.800 2.300 5.300 3.902 3.714 4.020 . 0 0 "[ . 1 . 2]" 1
201 1 18 ALA MB 1 20 LEU H 3.900 2.300 5.500 4.607 4.548 4.654 . 0 0 "[ . 1 . 2]" 1
202 1 18 ALA H 1 20 LEU H 3.800 2.300 5.300 4.580 4.531 4.674 . 0 0 "[ . 1 . 2]" 1
203 1 19 ASN H 1 19 ASN HA 2.700 . 3.800 2.854 2.833 2.898 . 0 0 "[ . 1 . 2]" 1
204 1 19 ASN H 1 19 ASN QB 2.800 . 3.200 2.373 2.240 2.511 . 0 0 "[ . 1 . 2]" 1
205 1 19 ASN HA 1 20 LEU H 3.100 . 4.300 3.534 3.494 3.549 . 0 0 "[ . 1 . 2]" 1
206 1 19 ASN QB 1 20 LEU H 3.800 2.300 4.900 2.786 2.633 3.596 . 0 0 "[ . 1 . 2]" 1
207 1 19 ASN H 1 20 LEU QB 3.300 . 4.600 4.859 4.815 4.976 0.376 20 0 "[ . 1 . 2]" 1
208 1 19 ASN H 1 20 LEU HG 2.900 . 4.100 3.987 3.552 4.121 0.021 2 0 "[ . 1 . 2]" 1
209 1 19 ASN H 1 20 LEU H 2.400 . 3.400 2.692 2.536 2.763 . 0 0 "[ . 1 . 2]" 1
210 1 20 LEU HA 1 20 LEU QD 3.400 2.100 4.700 2.125 2.089 2.183 0.011 17 0 "[ . 1 . 2]" 1
211 1 20 LEU HA 1 20 LEU HG 2.700 . 3.800 3.123 3.016 3.421 . 0 0 "[ . 1 . 2]" 1
212 1 20 LEU H 1 20 LEU HA 2.700 . 3.800 2.874 2.825 2.915 . 0 0 "[ . 1 . 2]" 1
213 1 20 LEU QB 1 20 LEU HG 2.000 . 2.800 2.376 2.321 2.408 . 0 0 "[ . 1 . 2]" 1
214 1 20 LEU H 1 20 LEU QB 2.400 . 3.300 2.560 2.502 2.698 . 0 0 "[ . 1 . 2]" 1
215 1 20 LEU H 1 20 LEU QD 3.100 . 4.200 2.839 2.353 2.968 . 0 0 "[ . 1 . 2]" 1
216 1 20 LEU H 1 20 LEU HG 2.800 . 3.900 1.924 1.798 2.034 . 0 0 "[ . 1 . 2]" 1
217 1 20 LEU HA 1 21 PRO QD 2.400 . 3.400 2.059 2.043 2.073 . 0 0 "[ . 1 . 2]" 1
218 1 20 LEU QB 1 21 PRO QD 2.600 . 3.600 2.232 2.208 2.258 . 0 0 "[ . 1 . 2]" 1
219 1 20 LEU QD 1 21 PRO QD 2.800 . 3.800 2.746 2.612 3.034 . 0 0 "[ . 1 . 2]" 1
220 1 20 LEU HG 1 21 PRO QD 3.400 . 4.800 4.493 4.407 4.677 . 0 0 "[ . 1 . 2]" 1
221 1 20 LEU H 1 21 PRO QD 4.000 2.400 5.600 4.463 4.448 4.473 . 0 0 "[ . 1 . 2]" 1
222 1 20 LEU QB 1 24 ARG QB 2.800 . 3.900 2.960 2.830 3.189 . 0 0 "[ . 1 . 2]" 1
223 1 20 LEU QB 1 24 ARG QG 2.500 . 3.500 3.515 3.349 3.689 0.189 20 0 "[ . 1 . 2]" 1
224 1 20 LEU QB 1 24 ARG H 3.600 2.100 5.100 4.997 4.812 5.143 0.043 20 0 "[ . 1 . 2]" 1
225 1 20 LEU QD 1 24 ARG QD 3.700 2.200 4.300 3.428 3.259 4.056 . 0 0 "[ . 1 . 2]" 1
226 1 20 LEU H 1 25 GLN QB 4.000 2.400 5.600 5.375 4.401 5.827 0.227 9 0 "[ . 1 . 2]" 1
227 1 21 PRO HA 1 21 PRO QB 2.400 . 3.300 2.265 2.262 2.267 . 0 0 "[ . 1 . 2]" 1
228 1 21 PRO QB 1 21 PRO QD 3.600 2.200 5.000 2.765 2.755 2.777 . 0 0 "[ . 1 . 2]" 1
229 1 21 PRO QB 1 21 PRO QG 3.300 . 4.100 1.973 1.972 1.974 0.028 3 0 "[ . 1 . 2]" 1
230 1 21 PRO HA 1 22 LEU HA 3.300 . 4.600 4.414 4.396 4.428 . 0 0 "[ . 1 . 2]" 1
231 1 21 PRO HA 1 22 LEU H 2.100 . 2.900 2.219 2.201 2.250 . 0 0 "[ . 1 . 2]" 1
232 1 21 PRO QB 1 22 LEU H 3.100 . 4.400 3.198 3.078 3.280 . 0 0 "[ . 1 . 2]" 1
233 1 21 PRO QG 1 22 LEU H . 2.600 4.200 4.569 4.515 4.605 0.405 20 0 "[ . 1 . 2]" 1
234 1 21 PRO HA 1 23 TRP HD1 4.000 2.400 5.600 4.716 4.611 4.943 . 0 0 "[ . 1 . 2]" 1
235 1 21 PRO HA 1 23 TRP HE1 4.600 2.700 6.500 4.788 4.676 4.989 . 0 0 "[ . 1 . 2]" 1
236 1 21 PRO HA 1 23 TRP H 3.800 2.300 5.300 4.249 4.164 4.438 . 0 0 "[ . 1 . 2]" 1
237 1 21 PRO QB 1 23 TRP HD1 2.900 . 3.900 2.970 2.886 3.112 . 0 0 "[ . 1 . 2]" 1
238 1 21 PRO QB 1 23 TRP HE1 3.100 . 4.400 2.378 2.274 2.559 . 0 0 "[ . 1 . 2]" 1
239 1 21 PRO QB 1 23 TRP HH2 3.600 2.200 5.000 5.143 5.100 5.169 0.169 10 0 "[ . 1 . 2]" 1
240 1 21 PRO QB 1 23 TRP H 3.700 2.200 4.500 3.264 3.088 3.527 . 0 0 "[ . 1 . 2]" 1
241 1 21 PRO QB 1 23 TRP HZ2 3.100 . 4.400 3.748 3.654 3.840 . 0 0 "[ . 1 . 2]" 1
242 1 21 PRO QG 1 23 TRP HD1 4.100 2.500 5.700 4.749 4.661 4.862 . 0 0 "[ . 1 . 2]" 1
243 1 21 PRO QG 1 23 TRP HE1 3.500 2.100 4.800 3.282 3.158 3.440 . 0 0 "[ . 1 . 2]" 1
244 1 21 PRO QG 1 23 TRP HZ2 3.800 2.300 5.300 3.465 3.390 3.524 . 0 0 "[ . 1 . 2]" 1
245 1 21 PRO QB 1 24 ARG QD 3.100 2.300 3.900 3.352 3.239 3.480 . 0 0 "[ . 1 . 2]" 1
246 1 21 PRO QB 1 24 ARG H 4.200 2.500 4.500 2.216 2.154 2.306 0.346 10 0 "[ . 1 . 2]" 1
247 1 21 PRO QD 1 24 ARG QG 2.900 . 3.600 3.909 3.786 3.987 0.387 16 0 "[ . 1 . 2]" 1
248 1 21 PRO QD 1 24 ARG H 4.400 2.700 6.100 4.515 4.406 4.640 . 0 0 "[ . 1 . 2]" 1
249 1 21 PRO QD 1 24 ARG QB 2.800 . 3.900 2.645 2.518 2.724 . 0 0 "[ . 1 . 2]" 1
250 1 21 PRO QB 1 25 GLN H 4.500 2.700 6.300 3.799 3.699 3.873 . 0 0 "[ . 1 . 2]" 1
251 1 22 LEU HA 1 22 LEU QB 2.600 . 3.600 2.385 2.349 2.479 . 0 0 "[ . 1 . 2]" 1
252 1 22 LEU HA 1 22 LEU QD 2.700 . 3.800 2.163 2.052 2.999 . 0 0 "[ . 1 . 2]" 1
253 1 22 LEU H 1 22 LEU HA 2.600 . 3.600 2.804 2.778 2.833 . 0 0 "[ . 1 . 2]" 1
254 1 22 LEU H 1 22 LEU QB 2.300 . 3.200 2.302 2.139 2.573 . 0 0 "[ . 1 . 2]" 1
255 1 22 LEU H 1 22 LEU QD 3.600 2.200 5.000 3.488 2.788 3.762 . 0 0 "[ . 1 . 2]" 1
256 1 22 LEU HA 1 23 TRP H 3.200 . 4.500 3.573 3.554 3.593 . 0 0 "[ . 1 . 2]" 1
257 1 22 LEU QB 1 23 TRP H 2.700 . 3.800 2.494 2.254 2.642 . 0 0 "[ . 1 . 2]" 1
258 1 22 LEU QD 1 23 TRP H 3.800 2.300 5.300 3.810 3.105 4.081 . 0 0 "[ . 1 . 2]" 1
259 1 22 LEU H 1 23 TRP HD1 4.000 2.400 5.600 4.150 4.065 4.203 . 0 0 "[ . 1 . 2]" 1
260 1 22 LEU H 1 23 TRP H 2.700 . 3.800 2.912 2.789 3.074 . 0 0 "[ . 1 . 2]" 1
261 1 22 LEU HA 1 25 GLN QB 3.300 . 4.600 3.595 3.144 4.188 . 0 0 "[ . 1 . 2]" 1
262 1 22 LEU HA 1 25 GLN QG 2.400 . 3.400 3.126 2.367 3.470 0.070 6 0 "[ . 1 . 2]" 1
263 1 22 LEU HA 1 25 GLN H 3.000 . 4.200 3.880 3.697 4.064 . 0 0 "[ . 1 . 2]" 1
264 1 22 LEU HA 1 26 GLN H 3.600 2.200 5.000 4.894 4.542 5.050 0.050 19 0 "[ . 1 . 2]" 1
265 1 22 LEU QD 1 26 GLN QG 3.400 . 4.800 4.018 2.896 4.860 0.060 5 0 "[ . 1 . 2]" 1
266 1 22 LEU QD 1 26 GLN H 3.800 2.300 5.300 4.868 3.887 5.510 0.210 5 0 "[ . 1 . 2]" 1
267 1 23 TRP HA 1 23 TRP QB 2.500 . 3.200 2.194 2.192 2.195 . 0 0 "[ . 1 . 2]" 1
268 1 23 TRP HA 1 23 TRP HD1 3.400 . 4.800 4.505 4.473 4.546 . 0 0 "[ . 1 . 2]" 1
269 1 23 TRP HA 1 23 TRP HE3 3.400 . 4.800 4.050 3.984 4.099 . 0 0 "[ . 1 . 2]" 1
270 1 23 TRP H 1 23 TRP HA 2.400 . 3.400 2.887 2.843 2.920 . 0 0 "[ . 1 . 2]" 1
271 1 23 TRP QB 1 23 TRP HD1 3.100 . 3.500 2.547 2.532 2.560 . 0 0 "[ . 1 . 2]" 1
272 1 23 TRP QB 1 23 TRP HE3 2.600 . 3.600 2.682 2.655 2.715 . 0 0 "[ . 1 . 2]" 1
273 1 23 TRP H 1 23 TRP QB 2.900 . 3.400 2.463 2.399 2.533 . 0 0 "[ . 1 . 2]" 1
274 1 23 TRP QB 1 23 TRP HE1 4.300 2.600 6.000 4.412 4.406 4.418 . 0 0 "[ . 1 . 2]" 1
275 1 23 TRP H 1 23 TRP HD1 2.300 . 3.200 2.458 2.399 2.542 . 0 0 "[ . 1 . 2]" 1
276 1 23 TRP H 1 23 TRP HE1 4.100 2.500 5.700 4.407 4.317 4.531 . 0 0 "[ . 1 . 2]" 1
277 1 23 TRP HA 1 24 ARG H 3.600 2.100 5.100 3.545 3.513 3.567 . 0 0 "[ . 1 . 2]" 1
278 1 23 TRP HE1 1 24 ARG QG 4.700 2.800 6.600 5.928 5.865 6.034 . 0 0 "[ . 1 . 2]" 1
279 1 23 TRP HE3 1 24 ARG HA 2.800 . 3.900 2.604 2.558 2.633 . 0 0 "[ . 1 . 2]" 1
280 1 23 TRP HE3 1 24 ARG QB 3.600 2.200 5.000 3.943 3.900 3.975 . 0 0 "[ . 1 . 2]" 1
281 1 23 TRP HH2 1 24 ARG HA 4.200 2.500 5.900 4.150 4.101 4.202 . 0 0 "[ . 1 . 2]" 1
282 1 23 TRP HH2 1 24 ARG QG 2.500 . 3.500 3.548 3.502 3.575 0.075 15 0 "[ . 1 . 2]" 1
283 1 23 TRP H 1 24 ARG QB 3.800 2.300 5.300 4.409 4.285 4.556 . 0 0 "[ . 1 . 2]" 1
284 1 23 TRP H 1 24 ARG H 2.700 . 3.800 2.616 2.475 2.784 . 0 0 "[ . 1 . 2]" 1
285 1 23 TRP HZ3 1 24 ARG QB 3.400 . 4.800 3.909 3.858 3.947 . 0 0 "[ . 1 . 2]" 1
286 1 23 TRP HA 1 25 GLN H 4.000 2.400 5.600 4.615 4.463 4.804 . 0 0 "[ . 1 . 2]" 1
287 1 23 TRP HA 1 26 GLN QB 2.900 . 4.100 3.434 3.300 3.622 . 0 0 "[ . 1 . 2]" 1
288 1 23 TRP HA 1 26 GLN H 3.000 . 4.200 3.765 3.691 3.897 . 0 0 "[ . 1 . 2]" 1
289 1 23 TRP H 1 26 GLN H 4.000 2.400 5.600 5.290 5.221 5.346 . 0 0 "[ . 1 . 2]" 1
290 1 23 TRP QB 1 27 ASN H 4.200 2.500 5.900 5.223 5.118 5.351 . 0 0 "[ . 1 . 2]" 1
291 1 23 TRP HE3 1 27 ASN QB 3.700 2.200 5.200 2.969 2.713 3.253 . 0 0 "[ . 1 . 2]" 1
292 1 23 TRP HZ3 1 27 ASN HA 3.800 2.300 5.300 5.442 5.395 5.491 0.191 5 0 "[ . 1 . 2]" 1
293 1 24 ARG HA 1 24 ARG QD 2.800 2.200 3.900 3.915 3.894 3.922 0.022 16 0 "[ . 1 . 2]" 1
294 1 24 ARG HA 1 24 ARG HE 3.400 . 4.800 5.063 4.927 5.099 0.299 1 0 "[ . 1 . 2]" 1
295 1 24 ARG HA 1 24 ARG QG 3.100 . 4.000 2.337 2.318 2.347 . 0 0 "[ . 1 . 2]" 1
296 1 24 ARG QB 1 24 ARG QD 3.600 2.200 5.000 2.108 2.104 2.148 0.096 1 0 "[ . 1 . 2]" 1
297 1 24 ARG H 1 24 ARG QB 2.900 . 4.100 2.281 2.276 2.293 . 0 0 "[ . 1 . 2]" 1
298 1 24 ARG QD 1 24 ARG QG 2.900 2.200 4.100 2.052 2.047 2.054 0.153 20 0 "[ . 1 . 2]" 1
299 1 24 ARG HE 1 24 ARG QG 2.900 2.200 4.000 2.136 2.112 2.304 0.088 1 0 "[ . 1 . 2]" 1
300 1 24 ARG H 1 24 ARG QG 3.500 2.100 3.900 3.982 3.979 3.988 0.088 5 0 "[ . 1 . 2]" 1
301 1 24 ARG HA 1 25 GLN H 3.400 . 4.800 3.583 3.574 3.592 . 0 0 "[ . 1 . 2]" 1
302 1 24 ARG QB 1 25 GLN H 2.900 . 4.100 2.464 2.367 2.544 . 0 0 "[ . 1 . 2]" 1
303 1 24 ARG HE 1 25 GLN HA 3.000 . 4.200 4.317 4.227 4.434 0.234 20 0 "[ . 1 . 2]" 1
304 1 24 ARG QG 1 25 GLN HA 2.900 . 4.100 3.569 3.516 3.638 . 0 0 "[ . 1 . 2]" 1
305 1 24 ARG QG 1 25 GLN H 2.800 . 3.900 3.540 3.470 3.620 . 0 0 "[ . 1 . 2]" 1
306 1 24 ARG H 1 25 GLN H 2.400 . 3.300 2.766 2.694 2.818 . 0 0 "[ . 1 . 2]" 1
307 1 24 ARG HA 1 26 GLN H 4.300 2.600 6.000 4.289 4.192 4.440 . 0 0 "[ . 1 . 2]" 1
308 1 24 ARG QG 1 26 GLN H 4.200 2.500 5.900 5.062 4.994 5.163 . 0 0 "[ . 1 . 2]" 1
309 1 24 ARG H 1 26 GLN QB 4.400 2.700 6.100 5.321 5.196 5.403 . 0 0 "[ . 1 . 2]" 1
310 1 24 ARG H 1 26 GLN H 4.000 2.400 5.600 4.344 4.232 4.431 . 0 0 "[ . 1 . 2]" 1
311 1 24 ARG HA 1 27 ASN QB 3.000 . 4.200 2.402 2.256 2.501 . 0 0 "[ . 1 . 2]" 1
312 1 24 ARG HA 1 27 ASN H 2.900 . 4.100 3.121 3.072 3.165 . 0 0 "[ . 1 . 2]" 1
313 1 24 ARG QB 1 27 ASN QB 3.900 2.300 5.500 4.020 3.957 4.077 . 0 0 "[ . 1 . 2]" 1
314 1 24 ARG HE 1 27 ASN QB 3.800 2.300 5.300 5.386 5.323 5.469 0.169 16 0 "[ . 1 . 2]" 1
315 1 24 ARG HA 1 28 LEU H 3.800 2.300 5.300 4.033 3.877 4.185 . 0 0 "[ . 1 . 2]" 1
316 1 24 ARG QD 1 28 LEU HG 2.800 . 3.900 4.145 4.061 4.184 0.284 9 0 "[ . 1 . 2]" 1
317 1 24 ARG HE 1 28 LEU QB 3.700 2.200 5.200 4.500 4.393 5.114 . 0 0 "[ . 1 . 2]" 1
318 1 24 ARG HE 1 28 LEU QD 3.500 2.100 4.900 2.113 2.058 2.775 0.042 4 0 "[ . 1 . 2]" 1
319 1 24 ARG HE 1 28 LEU HG 2.800 . 3.900 3.543 3.469 3.962 0.062 20 0 "[ . 1 . 2]" 1
320 1 24 ARG QG 1 28 LEU HG 2.200 2.100 3.100 2.249 2.233 2.266 . 0 0 "[ . 1 . 2]" 1
321 1 25 GLN HA 1 25 GLN QB 3.200 . 4.500 2.318 2.187 2.405 . 0 0 "[ . 1 . 2]" 1
322 1 25 GLN HA 1 25 GLN QG 3.100 . 4.300 2.678 2.307 3.296 . 0 0 "[ . 1 . 2]" 1
323 1 25 GLN H 1 25 GLN HA 2.700 . 3.800 2.793 2.784 2.802 . 0 0 "[ . 1 . 2]" 1
324 1 25 GLN H 1 25 GLN QB 2.500 . 3.500 2.546 2.476 2.661 . 0 0 "[ . 1 . 2]" 1
325 1 25 GLN H 1 25 GLN QG 2.600 . 3.600 1.989 1.809 2.137 . 0 0 "[ . 1 . 2]" 1
326 1 25 GLN HA 1 26 GLN H 3.300 . 4.600 3.578 3.570 3.588 . 0 0 "[ . 1 . 2]" 1
327 1 25 GLN H 1 26 GLN H 2.500 . 3.500 2.927 2.910 2.956 . 0 0 "[ . 1 . 2]" 1
328 1 25 GLN HA 1 27 ASN H 4.300 2.600 6.000 4.274 4.201 4.334 . 0 0 "[ . 1 . 2]" 1
329 1 25 GLN QB 1 27 ASN H 4.400 2.600 6.200 4.721 4.485 5.033 . 0 0 "[ . 1 . 2]" 1
330 1 25 GLN HA 1 28 LEU QB 3.400 . 4.800 2.999 2.897 3.124 . 0 0 "[ . 1 . 2]" 1
331 1 25 GLN HA 1 28 LEU QD 3.200 . 4.500 3.264 3.141 3.352 . 0 0 "[ . 1 . 2]" 1
332 1 25 GLN HA 1 28 LEU HG 2.800 . 3.900 3.581 3.331 3.706 . 0 0 "[ . 1 . 2]" 1
333 1 25 GLN HA 1 28 LEU H 3.400 . 4.800 3.456 3.369 3.539 . 0 0 "[ . 1 . 2]" 1
334 1 25 GLN HA 1 29 ARG HE 2.700 . 3.800 3.504 3.183 3.654 . 0 0 "[ . 1 . 2]" 1
335 1 26 GLN HA 1 26 GLN QG 3.300 . 4.200 2.431 2.338 2.846 . 0 0 "[ . 1 . 2]" 1
336 1 26 GLN H 1 26 GLN HA 2.600 . 3.600 2.877 2.865 2.887 . 0 0 "[ . 1 . 2]" 1
337 1 26 GLN H 1 26 GLN QB 2.400 . 3.200 2.450 2.408 2.476 . 0 0 "[ . 1 . 2]" 1
338 1 26 GLN H 1 26 GLN QG 2.600 . 3.700 2.198 2.136 2.299 . 0 0 "[ . 1 . 2]" 1
339 1 26 GLN HA 1 27 ASN H 3.200 . 4.500 3.528 3.514 3.536 . 0 0 "[ . 1 . 2]" 1
340 1 26 GLN QB 1 27 ASN H 2.800 . 3.900 2.618 2.563 2.690 . 0 0 "[ . 1 . 2]" 1
341 1 26 GLN QG 1 27 ASN H 4.200 2.600 5.900 4.045 3.997 4.087 . 0 0 "[ . 1 . 2]" 1
342 1 26 GLN H 1 27 ASN H 2.500 . 3.500 2.587 2.555 2.630 . 0 0 "[ . 1 . 2]" 1
343 1 26 GLN HA 1 28 LEU H 3.800 2.300 5.300 4.695 4.598 4.752 . 0 0 "[ . 1 . 2]" 1
344 1 26 GLN HA 1 29 ARG QB 2.900 . 4.000 2.318 2.295 2.368 . 0 0 "[ . 1 . 2]" 1
345 1 26 GLN HA 1 29 ARG QD 3.400 . 4.800 4.217 4.009 4.464 . 0 0 "[ . 1 . 2]" 1
346 1 26 GLN HA 1 30 ARG QB 3.200 . 4.500 4.170 3.599 4.572 0.072 2 0 "[ . 1 . 2]" 1
347 1 26 GLN QB 1 30 ARG QD 3.100 . 4.400 3.819 2.925 4.593 0.193 15 0 "[ . 1 . 2]" 1
348 1 26 GLN QB 1 30 ARG H 4.400 2.600 6.200 4.149 3.862 4.382 . 0 0 "[ . 1 . 2]" 1
349 1 27 ASN HA 1 27 ASN QB 2.600 . 3.600 2.423 2.407 2.436 . 0 0 "[ . 1 . 2]" 1
350 1 27 ASN H 1 27 ASN HA 2.500 . 3.500 2.858 2.845 2.871 . 0 0 "[ . 1 . 2]" 1
351 1 27 ASN H 1 27 ASN QB 2.400 . 3.400 2.246 2.237 2.257 . 0 0 "[ . 1 . 2]" 1
352 1 27 ASN HA 1 28 LEU H 3.200 . 4.500 3.583 3.580 3.585 . 0 0 "[ . 1 . 2]" 1
353 1 27 ASN QB 1 28 LEU H 2.800 . 3.900 2.271 2.242 2.317 . 0 0 "[ . 1 . 2]" 1
354 1 27 ASN H 1 28 LEU H 2.500 . 3.500 2.798 2.762 2.835 . 0 0 "[ . 1 . 2]" 1
355 1 27 ASN HA 1 29 ARG H 3.100 . 4.300 4.438 4.395 4.485 0.185 4 0 "[ . 1 . 2]" 1
356 1 27 ASN HA 1 31 GLU H 3.700 2.200 5.200 3.965 3.666 4.200 . 0 0 "[ . 1 . 2]" 1
357 1 28 LEU HA 1 28 LEU QD 2.300 . 3.200 2.062 2.047 2.075 . 0 0 "[ . 1 . 2]" 1
358 1 28 LEU HA 1 28 LEU HG 2.800 . 3.900 3.211 3.158 3.260 . 0 0 "[ . 1 . 2]" 1
359 1 28 LEU H 1 28 LEU HA 2.500 . 3.500 2.889 2.881 2.899 . 0 0 "[ . 1 . 2]" 1
360 1 28 LEU QB 1 28 LEU QD 2.300 . 3.200 1.934 1.927 1.941 . 0 0 "[ . 1 . 2]" 1
361 1 28 LEU H 1 28 LEU QB 2.300 . 3.200 2.545 2.523 2.566 . 0 0 "[ . 1 . 2]" 1
362 1 28 LEU H 1 28 LEU QD 3.000 . 4.200 2.820 2.755 2.896 . 0 0 "[ . 1 . 2]" 1
363 1 28 LEU H 1 28 LEU HG 2.400 . 3.400 2.018 1.981 2.063 . 0 0 "[ . 1 . 2]" 1
364 1 28 LEU QB 1 29 ARG HA 3.400 2.100 4.800 3.915 3.893 3.932 . 0 0 "[ . 1 . 2]" 1
365 1 28 LEU QB 1 29 ARG HE 3.800 2.300 5.300 4.721 4.544 4.807 . 0 0 "[ . 1 . 2]" 1
366 1 28 LEU QB 1 29 ARG H 3.800 2.300 5.300 2.726 2.702 2.764 . 0 0 "[ . 1 . 2]" 1
367 1 28 LEU QD 1 29 ARG H 4.200 2.500 5.900 4.090 4.069 4.109 . 0 0 "[ . 1 . 2]" 1
368 1 28 LEU H 1 29 ARG HE 4.000 2.400 5.600 4.954 4.835 5.174 . 0 0 "[ . 1 . 2]" 1
369 1 28 LEU HA 1 31 GLU QB 3.300 . 4.600 2.847 2.592 3.074 . 0 0 "[ . 1 . 2]" 1
370 1 28 LEU HA 1 32 ARG H 3.400 . 4.800 4.757 4.567 4.910 0.110 13 0 "[ . 1 . 2]" 1
371 1 29 ARG HA 1 29 ARG QB 2.300 . 3.200 2.427 2.411 2.445 . 0 0 "[ . 1 . 2]" 1
372 1 29 ARG HA 1 29 ARG QD 3.600 2.200 5.000 3.961 3.907 3.995 . 0 0 "[ . 1 . 2]" 1
373 1 29 ARG HA 1 29 ARG QG 3.000 . 4.200 2.265 2.243 2.284 . 0 0 "[ . 1 . 2]" 1
374 1 29 ARG QB 1 29 ARG QD 2.500 . 3.500 2.326 2.247 2.366 . 0 0 "[ . 1 . 2]" 1
375 1 29 ARG QB 1 29 ARG HE 3.300 . 4.600 2.218 2.118 2.427 . 0 0 "[ . 1 . 2]" 1
376 1 29 ARG QB 1 29 ARG QG 2.300 . 3.200 2.109 2.108 2.110 . 0 0 "[ . 1 . 2]" 1
377 1 29 ARG H 1 29 ARG QB 2.100 . 2.900 2.314 2.276 2.348 . 0 0 "[ . 1 . 2]" 1
378 1 29 ARG QD 1 29 ARG HE 2.600 . 3.600 2.525 2.523 2.526 . 0 0 "[ . 1 . 2]" 1
379 1 29 ARG HE 1 29 ARG QG 2.700 . 3.800 2.423 2.333 2.466 . 0 0 "[ . 1 . 2]" 1
380 1 29 ARG H 1 29 ARG QG 2.900 . 4.100 2.527 2.488 2.585 . 0 0 "[ . 1 . 2]" 1
381 1 29 ARG HA 1 30 ARG H 3.000 . 4.200 3.588 3.569 3.601 . 0 0 "[ . 1 . 2]" 1
382 1 29 ARG H 1 30 ARG QB 2.900 . 4.100 4.461 4.353 4.592 0.492 5 0 "[ . 1 . 2]" 1
383 1 29 ARG HA 1 33 GLY H 3.600 2.200 5.000 4.856 4.512 5.088 0.088 5 0 "[ . 1 . 2]" 1
384 1 29 ARG QB 1 34 LEU H 4.400 2.600 6.200 4.155 3.475 4.669 . 0 0 "[ . 1 . 2]" 1
385 1 30 ARG HA 1 30 ARG QD 3.400 2.300 4.800 3.900 2.284 4.159 0.016 13 0 "[ . 1 . 2]" 1
386 1 30 ARG HA 1 30 ARG QG 3.300 . 4.300 2.284 2.131 2.351 . 0 0 "[ . 1 . 2]" 1
387 1 30 ARG H 1 30 ARG HA 2.500 . 3.500 2.869 2.848 2.894 . 0 0 "[ . 1 . 2]" 1
388 1 30 ARG QB 1 30 ARG QD 3.600 2.400 5.100 2.342 2.242 2.409 0.158 17 0 "[ . 1 . 2]" 1
389 1 30 ARG QB 1 30 ARG HE 2.400 . 3.400 2.354 2.102 3.605 0.205 13 0 "[ . 1 . 2]" 1
390 1 30 ARG QB 1 30 ARG QG 2.300 . 3.200 2.098 2.018 2.109 . 0 0 "[ . 1 . 2]" 1
391 1 30 ARG H 1 30 ARG QB 2.500 . 3.400 2.290 2.087 2.358 . 0 0 "[ . 1 . 2]" 1
392 1 30 ARG QD 1 30 ARG QG 3.200 . 3.500 2.027 1.999 2.071 . 0 0 "[ . 1 . 2]" 1
393 1 30 ARG H 1 30 ARG HE 3.800 2.300 5.300 3.976 3.091 4.892 . 0 0 "[ . 1 . 2]" 1
394 1 30 ARG H 1 30 ARG QG 2.800 . 3.900 3.257 2.385 4.055 0.155 16 0 "[ . 1 . 2]" 1
395 1 30 ARG HA 1 32 ARG H 2.400 . 3.400 3.704 3.647 3.779 0.379 14 0 "[ . 1 . 2]" 1
396 1 30 ARG H 1 32 ARG H 3.600 2.200 5.000 3.901 3.784 4.092 . 0 0 "[ . 1 . 2]" 1
397 1 30 ARG HA 1 34 LEU H 3.000 . 4.200 3.704 2.494 4.297 0.097 3 0 "[ . 1 . 2]" 1
398 1 30 ARG HE 1 35 PHE QB 3.800 2.300 5.300 4.987 3.550 5.387 0.087 10 0 "[ . 1 . 2]" 1
399 1 31 GLU HA 1 31 GLU QB 2.600 . 3.600 2.425 2.391 2.513 . 0 0 "[ . 1 . 2]" 1
400 1 31 GLU HA 1 31 GLU QG 3.100 . 4.300 2.476 2.221 2.847 . 0 0 "[ . 1 . 2]" 1
401 1 31 GLU H 1 31 GLU HA 2.400 . 3.400 2.856 2.816 2.873 . 0 0 "[ . 1 . 2]" 1
402 1 31 GLU H 1 31 GLU QB 2.400 . 3.300 2.304 2.146 2.440 . 0 0 "[ . 1 . 2]" 1
403 1 31 GLU H 1 31 GLU QG 2.700 . 3.800 3.212 2.149 4.083 0.283 19 0 "[ . 1 . 2]" 1
404 1 31 GLU HA 1 32 ARG H 3.000 . 4.200 3.451 3.412 3.492 . 0 0 "[ . 1 . 2]" 1
405 1 31 GLU QB 1 32 ARG QD 3.200 . 4.500 4.577 4.308 4.850 0.350 18 0 "[ . 1 . 2]" 1
406 1 31 GLU QB 1 32 ARG H 3.000 . 4.200 2.971 2.828 3.129 . 0 0 "[ . 1 . 2]" 1
407 1 31 GLU H 1 32 ARG QB 3.700 2.200 5.200 4.505 4.263 4.846 . 0 0 "[ . 1 . 2]" 1
408 1 31 GLU H 1 32 ARG H 2.500 . 3.500 2.628 2.592 2.729 . 0 0 "[ . 1 . 2]" 1
409 1 31 GLU HA 1 33 GLY H 3.200 . 4.500 4.030 3.817 4.309 . 0 0 "[ . 1 . 2]" 1
410 1 31 GLU QB 1 33 GLY H 4.200 2.500 5.900 4.704 4.605 4.829 . 0 0 "[ . 1 . 2]" 1
411 1 31 GLU H 1 33 GLY H 3.500 2.100 4.900 4.118 3.911 4.256 . 0 0 "[ . 1 . 2]" 1
412 1 32 ARG HA 1 32 ARG QB 2.600 . 3.600 2.428 2.347 2.510 . 0 0 "[ . 1 . 2]" 1
413 1 32 ARG HA 1 32 ARG QD 3.700 2.200 5.200 3.101 2.264 4.142 . 0 0 "[ . 1 . 2]" 1
414 1 32 ARG HA 1 32 ARG QG 3.000 . 4.000 2.366 2.203 2.529 . 0 0 "[ . 1 . 2]" 1
415 1 32 ARG H 1 32 ARG HA 2.800 . 3.900 2.960 2.920 2.987 . 0 0 "[ . 1 . 2]" 1
416 1 32 ARG QB 1 32 ARG QD 3.300 . 4.300 2.186 2.065 2.556 . 0 0 "[ . 1 . 2]" 1
417 1 32 ARG QB 1 32 ARG QG 2.000 . 2.700 2.070 2.045 2.108 . 0 0 "[ . 1 . 2]" 1
418 1 32 ARG H 1 32 ARG QB 2.600 . 3.600 2.367 2.256 2.538 . 0 0 "[ . 1 . 2]" 1
419 1 32 ARG QD 1 32 ARG QG 3.000 . 4.200 2.078 1.968 2.108 . 0 0 "[ . 1 . 2]" 1
420 1 32 ARG HE 1 32 ARG QG 3.100 . 4.400 2.539 2.264 3.044 . 0 0 "[ . 1 . 2]" 1
421 1 32 ARG HA 1 33 GLY H 2.800 . 3.900 3.387 3.231 3.493 . 0 0 "[ . 1 . 2]" 1
422 1 32 ARG QB 1 33 GLY QA 3.400 2.100 4.700 4.183 4.111 4.242 . 0 0 "[ . 1 . 2]" 1
423 1 32 ARG QB 1 33 GLY H 3.700 2.600 5.200 3.217 2.944 3.525 . 0 0 "[ . 1 . 2]" 1
424 1 32 ARG QG 1 33 GLY H 3.200 . 4.500 4.308 4.141 4.479 . 0 0 "[ . 1 . 2]" 1
425 1 32 ARG H 1 33 GLY H 2.400 . 3.400 2.339 2.131 2.473 . 0 0 "[ . 1 . 2]" 1
426 1 32 ARG HA 1 34 LEU H 4.000 2.400 5.600 4.587 4.170 5.570 . 0 0 "[ . 1 . 2]" 1
427 1 33 GLY H 1 33 GLY QA 2.500 . 3.300 2.293 2.245 2.318 . 0 0 "[ . 1 . 2]" 1
428 1 33 GLY QA 1 34 LEU QD 3.100 . 4.300 3.564 3.245 4.237 . 0 0 "[ . 1 . 2]" 1
429 1 33 GLY QA 1 34 LEU HG 2.900 . 4.100 3.862 3.654 4.150 0.050 19 0 "[ . 1 . 2]" 1
430 1 33 GLY QA 1 34 LEU H 3.000 . 4.200 2.877 2.502 2.942 . 0 0 "[ . 1 . 2]" 1
431 1 33 GLY H 1 34 LEU HG 3.600 2.100 5.100 4.250 3.907 4.533 . 0 0 "[ . 1 . 2]" 1
432 1 33 GLY H 1 34 LEU H 2.300 . 3.200 2.504 2.361 3.058 . 0 0 "[ . 1 . 2]" 1
433 1 34 LEU HA 1 34 LEU QD 3.700 2.200 5.000 2.119 2.075 2.157 0.125 15 0 "[ . 1 . 2]" 1
434 1 34 LEU HA 1 34 LEU HG 3.300 . 4.600 3.125 2.613 3.327 . 0 0 "[ . 1 . 2]" 1
435 1 34 LEU H 1 34 LEU HA 2.900 . 4.000 2.978 2.945 2.995 . 0 0 "[ . 1 . 2]" 1
436 1 34 LEU QB 1 34 LEU QD 2.700 . 3.500 1.919 1.874 1.944 . 0 0 "[ . 1 . 2]" 1
437 1 34 LEU H 1 34 LEU QB 2.800 . 3.900 2.616 2.504 2.702 . 0 0 "[ . 1 . 2]" 1
438 1 34 LEU H 1 34 LEU QD 3.500 2.100 4.800 3.162 2.759 3.714 . 0 0 "[ . 1 . 2]" 1
439 1 34 LEU H 1 34 LEU HG 2.700 . 3.800 2.460 2.082 3.337 . 0 0 "[ . 1 . 2]" 1
440 1 34 LEU HA 1 35 PHE QD 2.900 . 4.100 3.786 3.041 4.328 0.228 20 0 "[ . 1 . 2]" 1
441 1 34 LEU HA 1 35 PHE H 2.500 . 3.500 2.807 2.203 3.566 0.066 3 0 "[ . 1 . 2]" 1
442 1 34 LEU QB 1 35 PHE H 2.500 . 3.500 2.891 1.772 3.518 0.018 15 0 "[ . 1 . 2]" 1
443 1 34 LEU QD 1 35 PHE QD 4.200 2.500 5.900 3.984 3.464 4.673 . 0 0 "[ . 1 . 2]" 1
444 1 34 LEU QD 1 35 PHE QB 3.500 2.100 4.900 4.957 4.601 5.302 0.402 19 0 "[ . 1 . 2]" 1
445 1 34 LEU H 1 35 PHE QB 3.100 . 4.300 4.438 3.972 4.681 0.381 5 0 "[ . 1 . 2]" 1
446 1 35 PHE HA 1 35 PHE QD 3.000 . 4.200 3.237 2.765 3.705 . 0 0 "[ . 1 . 2]" 1
447 1 35 PHE QB 1 35 PHE QD 2.400 . 3.400 2.149 2.149 2.150 . 0 0 "[ . 1 . 2]" 1
448 1 35 PHE H 1 35 PHE QB 3.200 . 3.900 3.062 2.775 3.278 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 10.779
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0102
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0299
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 GLU 0.411 0.087 19 0 "[ . 1 . 2]"
1 8 ALA 0.411 0.087 19 0 "[ . 1 . 2]"
1 14 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 TRP 0.126 0.065 20 0 "[ . 1 . 2]"
1 24 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 GLN 0.003 0.003 6 0 "[ . 1 . 2]"
1 27 ASN 0.126 0.065 20 0 "[ . 1 . 2]"
1 28 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 29 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 ARG 0.003 0.003 6 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 4 GLU O 1 8 ALA H 1.900 . 2.500 2.477 2.289 2.587 0.087 19 0 "[ . 1 . 2]" 2
2 1 4 GLU O 1 8 ALA N 2.900 2.400 3.600 3.353 3.202 3.459 . 0 0 "[ . 1 . 2]" 2
3 1 14 ARG O 1 18 ALA H 1.900 . 2.500 1.907 1.635 2.233 . 0 0 "[ . 1 . 2]" 2
4 1 14 ARG O 1 18 ALA N 2.900 2.400 3.600 2.792 2.523 3.077 . 0 0 "[ . 1 . 2]" 2
5 1 23 TRP O 1 27 ASN H 1.900 . 2.500 2.437 2.291 2.565 0.065 20 0 "[ . 1 . 2]" 2
6 1 23 TRP O 1 27 ASN N 2.900 2.400 3.600 3.324 3.133 3.474 . 0 0 "[ . 1 . 2]" 2
7 1 24 ARG O 1 28 LEU H 1.900 . 2.500 1.896 1.788 1.962 . 0 0 "[ . 1 . 2]" 2
8 1 24 ARG O 1 28 LEU N 2.900 2.400 3.600 2.843 2.745 2.899 . 0 0 "[ . 1 . 2]" 2
9 1 25 GLN O 1 29 ARG H 1.900 . 2.500 1.795 1.653 1.944 . 0 0 "[ . 1 . 2]" 2
10 1 25 GLN O 1 29 ARG N 2.900 2.400 3.600 2.679 2.553 2.818 . 0 0 "[ . 1 . 2]" 2
11 1 26 GLN O 1 30 ARG H 1.900 . 2.500 1.675 1.497 1.836 0.003 6 0 "[ . 1 . 2]" 2
12 1 26 GLN O 1 30 ARG N 2.900 2.400 3.600 2.611 2.412 2.784 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Wednesday, May 22, 2024 5:41:01 PM GMT (wattos1)