NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
611301 |
2nae   |
25935 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nae
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 192
_Distance_constraint_stats_list.Viol_count 754
_Distance_constraint_stats_list.Viol_total 1342.096
_Distance_constraint_stats_list.Viol_max 0.487
_Distance_constraint_stats_list.Viol_rms 0.1114
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0699
_Distance_constraint_stats_list.Viol_average_violations_only 0.1780
_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 THR 0.000 0.000 . 0 "[ . 1]"
1 3 ASN 6.379 0.393 3 0 "[ . 1]"
1 4 SER 4.137 0.393 3 0 "[ . 1]"
1 5 ARG 4.432 0.304 3 0 "[ . 1]"
1 6 ARG 3.178 0.304 3 0 "[ . 1]"
1 7 ASN 5.606 0.421 6 0 "[ . 1]"
1 8 ARG 3.642 0.412 7 0 "[ . 1]"
1 9 LEU 0.000 0.000 . 0 "[ . 1]"
1 10 LEU 6.284 0.412 3 0 "[ . 1]"
1 11 GLN 1.924 0.203 7 0 "[ . 1]"
1 12 SER 6.645 0.412 3 0 "[ . 1]"
1 13 ASP 1.926 0.299 3 0 "[ . 1]"
1 14 TYR 15.808 0.465 1 0 "[ . 1]"
1 15 MET 7.110 0.354 3 0 "[ . 1]"
1 16 ASN 5.538 0.384 6 0 "[ . 1]"
1 17 MET 7.879 0.341 6 0 "[ . 1]"
1 18 THR 5.704 0.278 7 0 "[ . 1]"
1 19 PRO 2.807 0.278 7 0 "[ . 1]"
1 20 ARG 3.997 0.368 3 0 "[ . 1]"
1 21 ARG 1.474 0.332 9 0 "[ . 1]"
1 22 PRO 1.689 0.191 3 0 "[ . 1]"
1 23 GLY 2.921 0.191 1 0 "[ . 1]"
1 24 LEU 4.184 0.425 4 0 "[ . 1]"
1 25 THR 10.064 0.463 5 0 "[ . 1]"
1 26 ARG 5.339 0.487 4 0 "[ . 1]"
1 27 LYS 6.649 0.399 6 0 "[ . 1]"
1 28 PRO 3.699 0.324 6 0 "[ . 1]"
1 29 TYR 1.643 0.194 2 0 "[ . 1]"
1 30 GLN 3.666 0.180 6 0 "[ . 1]"
1 31 PRO 2.748 0.171 9 0 "[ . 1]"
1 32 TYR 3.250 0.189 2 0 "[ . 1]"
1 33 ALA 3.181 0.378 5 0 "[ . 1]"
1 34 PRO 3.296 0.378 5 0 "[ . 1]"
1 35 ALA 5.408 0.472 8 0 "[ . 1]"
1 36 ARG 4.064 0.375 10 0 "[ . 1]"
1 37 ASP 3.830 0.375 10 0 "[ . 1]"
1 38 PHE 4.814 0.389 7 0 "[ . 1]"
1 39 ALA 1.985 0.404 8 0 "[ . 1]"
1 40 ALA 3.263 0.340 5 0 "[ . 1]"
1 41 TYR 5.502 0.373 4 0 "[ . 1]"
1 42 ARG 7.898 0.393 6 0 "[ . 1]"
1 43 PRO 2.524 0.295 1 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 THR HA 1 3 ASN H 2.600 2.200 3.000 2.270 2.210 2.365 . 0 0 "[ . 1]" 1
2 1 3 ASN H 1 3 ASN HA 2.800 2.400 3.200 2.668 2.286 2.947 0.114 6 0 "[ . 1]" 1
3 1 3 ASN H 1 3 ASN QB 3.200 2.800 3.600 2.839 2.521 3.481 0.279 3 0 "[ . 1]" 1
4 1 3 ASN HA 1 3 ASN QD 3.700 3.100 4.300 3.317 2.954 4.026 0.146 5 0 "[ . 1]" 1
5 1 3 ASN HA 1 4 SER H 2.800 2.200 3.400 2.759 2.134 3.346 0.066 6 0 "[ . 1]" 1
6 1 3 ASN HA 1 5 ARG H 4.100 3.700 4.500 4.103 3.694 4.570 0.070 9 0 "[ . 1]" 1
7 1 3 ASN QB 1 3 ASN QD 3.100 2.500 3.700 2.389 2.260 2.636 0.240 10 0 "[ . 1]" 1
8 1 3 ASN QB 1 4 SER H 3.000 2.200 3.800 2.419 1.807 3.300 0.393 3 0 "[ . 1]" 1
9 1 3 ASN QB 1 5 ARG QG 4.400 3.600 5.200 4.406 3.516 5.142 0.084 3 0 "[ . 1]" 1
10 1 3 ASN QD 1 5 ARG QG 4.500 3.700 5.300 5.304 4.918 5.439 0.139 3 0 "[ . 1]" 1
11 1 4 SER H 1 4 SER HA 2.800 2.500 3.100 2.318 2.309 2.326 0.191 9 0 "[ . 1]" 1
12 1 4 SER H 1 4 SER QB 3.300 2.700 3.900 2.967 2.884 3.062 . 0 0 "[ . 1]" 1
13 1 4 SER H 1 5 ARG H 3.500 2.700 4.300 2.848 2.596 3.089 0.104 7 0 "[ . 1]" 1
14 1 4 SER QB 1 5 ARG H 3.500 2.700 4.300 4.041 3.972 4.084 . 0 0 "[ . 1]" 1
15 1 5 ARG H 1 5 ARG HA 2.800 2.500 3.100 2.792 2.763 2.849 . 0 0 "[ . 1]" 1
16 1 5 ARG H 1 5 ARG QB 3.100 2.500 3.700 2.431 2.391 2.480 0.109 7 0 "[ . 1]" 1
17 1 5 ARG H 1 5 ARG QG 2.900 2.300 3.500 2.194 2.057 2.329 0.243 5 0 "[ . 1]" 1
18 1 5 ARG H 1 6 ARG H 4.000 3.200 4.800 3.282 2.896 4.588 0.304 3 0 "[ . 1]" 1
19 1 6 ARG H 1 6 ARG HA 2.800 2.200 3.400 2.396 2.272 2.854 . 0 0 "[ . 1]" 1
20 1 6 ARG H 1 6 ARG QB 3.400 2.800 4.000 2.979 2.856 3.406 . 0 0 "[ . 1]" 1
21 1 6 ARG H 1 6 ARG QG 3.600 3.000 4.200 3.565 2.755 4.200 0.245 8 0 "[ . 1]" 1
22 1 6 ARG HA 1 7 ASN H 2.800 2.200 3.400 2.272 2.155 2.944 0.045 2 0 "[ . 1]" 1
23 1 6 ARG QB 1 7 ASN H 3.700 3.100 4.300 3.377 2.982 4.011 0.118 1 0 "[ . 1]" 1
24 1 6 ARG QG 1 7 ASN H 4.500 3.500 5.500 3.773 3.314 4.203 0.186 9 0 "[ . 1]" 1
25 1 7 ASN H 1 7 ASN HA 2.800 2.400 3.200 2.311 2.295 2.325 0.105 6 0 "[ . 1]" 1
26 1 7 ASN H 1 7 ASN QB 3.500 2.700 4.300 2.957 2.821 3.191 . 0 0 "[ . 1]" 1
27 1 7 ASN QB 1 7 ASN QD 3.500 2.700 4.300 2.335 2.279 2.387 0.421 6 0 "[ . 1]" 1
28 1 8 ARG H 1 8 ARG HA 2.800 2.500 3.100 2.746 2.670 2.840 . 0 0 "[ . 1]" 1
29 1 8 ARG H 1 8 ARG QB 3.400 2.600 4.200 2.236 2.188 2.284 0.412 7 0 "[ . 1]" 1
30 1 8 ARG H 1 8 ARG QG 4.100 3.300 4.900 4.016 3.599 4.100 . 0 0 "[ . 1]" 1
31 1 9 LEU H 1 9 LEU HA 2.800 2.200 3.400 2.845 2.789 2.904 . 0 0 "[ . 1]" 1
32 1 9 LEU H 1 9 LEU QB 3.000 2.700 3.300 2.915 2.753 3.042 . 0 0 "[ . 1]" 1
33 1 10 LEU H 1 10 LEU HA 2.800 2.500 3.100 2.367 2.344 2.395 0.156 7 0 "[ . 1]" 1
34 1 10 LEU H 1 10 LEU QD 3.500 2.500 4.500 2.344 2.276 2.404 0.224 3 0 "[ . 1]" 1
35 1 10 LEU QB 1 11 GLN H 3.800 3.000 4.600 3.484 3.348 3.636 . 0 0 "[ . 1]" 1
36 1 10 LEU QB 1 12 SER H 5.200 4.200 6.200 6.540 6.407 6.612 0.412 3 0 "[ . 1]" 1
37 1 11 GLN H 1 11 GLN HA 2.800 2.500 3.100 2.308 2.297 2.316 0.203 7 0 "[ . 1]" 1
38 1 11 GLN H 1 11 GLN QG 4.370 3.570 5.170 4.139 4.103 4.225 . 0 0 "[ . 1]" 1
39 1 11 GLN HA 1 11 GLN QG 3.400 2.600 4.200 3.098 2.967 3.163 . 0 0 "[ . 1]" 1
40 1 11 GLN QB 1 11 GLN QE 3.800 3.000 4.600 3.440 3.393 3.470 . 0 0 "[ . 1]" 1
41 1 12 SER H 1 12 SER HA 2.800 2.500 3.100 2.322 2.313 2.330 0.187 4 0 "[ . 1]" 1
42 1 12 SER H 1 12 SER QB 3.300 2.300 4.300 2.993 2.916 3.101 . 0 0 "[ . 1]" 1
43 1 12 SER HA 1 13 ASP H 3.100 2.500 3.700 2.583 2.264 3.339 0.236 5 0 "[ . 1]" 1
44 1 13 ASP H 1 13 ASP HA 2.800 2.200 3.400 2.711 2.313 2.963 . 0 0 "[ . 1]" 1
45 1 13 ASP H 1 13 ASP QB 3.200 2.600 3.800 2.651 2.301 2.948 0.299 3 0 "[ . 1]" 1
46 1 14 TYR H 1 14 TYR HA 2.800 2.500 3.100 2.802 2.750 2.909 . 0 0 "[ . 1]" 1
47 1 14 TYR H 1 14 TYR QD 3.100 2.500 3.700 4.120 3.976 4.165 0.465 1 0 "[ . 1]" 1
48 1 14 TYR H 1 15 MET H 3.500 2.900 4.100 2.713 2.621 2.785 0.279 9 0 "[ . 1]" 1
49 1 14 TYR HA 1 14 TYR QD 3.800 3.200 4.400 2.954 2.935 2.990 0.265 1 0 "[ . 1]" 1
50 1 14 TYR HA 1 14 TYR QE 4.800 4.200 5.400 4.610 4.556 4.803 . 0 0 "[ . 1]" 1
51 1 14 TYR HA 1 15 MET H 2.600 2.200 3.000 3.300 3.161 3.354 0.354 3 0 "[ . 1]" 1
52 1 14 TYR HA 1 16 ASN H 4.200 3.400 5.000 5.204 5.109 5.283 0.283 9 0 "[ . 1]" 1
53 1 14 TYR QD 1 15 MET H 5.300 4.300 6.300 4.187 4.099 4.272 0.201 3 0 "[ . 1]" 1
54 1 14 TYR QD 1 15 MET ME 5.300 4.700 5.900 5.310 5.099 5.503 . 0 0 "[ . 1]" 1
55 1 14 TYR QE 1 15 MET ME 5.500 4.900 6.100 6.211 6.137 6.439 0.339 9 0 "[ . 1]" 1
56 1 15 MET H 1 15 MET HA 2.800 2.200 3.400 2.421 2.391 2.525 . 0 0 "[ . 1]" 1
57 1 15 MET H 1 15 MET QG 3.900 3.100 4.700 4.292 4.208 4.331 . 0 0 "[ . 1]" 1
58 1 15 MET QB 1 16 ASN H 3.600 2.800 4.400 4.030 3.999 4.042 . 0 0 "[ . 1]" 1
59 1 15 MET QG 1 16 ASN H 4.100 3.100 5.100 4.143 4.021 4.295 . 0 0 "[ . 1]" 1
60 1 16 ASN H 1 16 ASN HA 2.800 2.200 3.400 2.651 2.566 2.736 . 0 0 "[ . 1]" 1
61 1 16 ASN H 1 16 ASN QB 3.300 2.700 3.900 2.350 2.316 2.416 0.384 6 0 "[ . 1]" 1
62 1 16 ASN QB 1 16 ASN QD 3.210 2.610 3.810 2.765 2.682 2.804 . 0 0 "[ . 1]" 1
63 1 17 MET H 1 17 MET HA 2.800 2.500 3.100 2.344 2.317 2.389 0.183 9 0 "[ . 1]" 1
64 1 17 MET H 1 17 MET QB 3.300 2.500 4.100 3.544 3.506 3.558 . 0 0 "[ . 1]" 1
65 1 17 MET H 1 17 MET QG 4.100 3.300 4.900 3.029 2.959 3.143 0.341 6 0 "[ . 1]" 1
66 1 17 MET HA 1 17 MET QG 3.300 2.700 3.900 2.567 2.488 2.616 0.212 9 0 "[ . 1]" 1
67 1 17 MET HA 1 18 THR H 2.800 2.200 3.400 3.553 3.473 3.591 0.191 6 0 "[ . 1]" 1
68 1 17 MET QB 1 18 THR H 2.800 2.200 3.400 2.250 2.033 2.670 0.167 4 0 "[ . 1]" 1
69 1 17 MET QG 1 18 THR H 3.700 3.100 4.300 4.070 4.019 4.199 . 0 0 "[ . 1]" 1
70 1 18 THR H 1 18 THR HA 2.800 2.500 3.100 2.781 2.737 2.825 . 0 0 "[ . 1]" 1
71 1 18 THR H 1 18 THR MG 2.800 . 3.600 3.420 2.791 3.761 0.161 9 0 "[ . 1]" 1
72 1 18 THR HA 1 18 THR MG 3.500 2.900 4.100 3.010 2.831 3.194 0.069 9 0 "[ . 1]" 1
73 1 18 THR HA 1 19 PRO QD 3.000 2.400 3.600 2.157 2.122 2.195 0.278 7 0 "[ . 1]" 1
74 1 18 THR HA 1 19 PRO QG 4.100 3.500 4.700 4.071 4.023 4.121 . 0 0 "[ . 1]" 1
75 1 18 THR MG 1 20 ARG H 4.000 3.400 4.600 4.624 4.532 4.734 0.134 6 0 "[ . 1]" 1
76 1 19 PRO QB 1 20 ARG H 3.300 2.500 4.100 3.077 2.945 3.159 . 0 0 "[ . 1]" 1
77 1 19 PRO QG 1 20 ARG H 3.800 3.000 4.600 4.602 4.435 4.679 0.079 3 0 "[ . 1]" 1
78 1 20 ARG H 1 20 ARG HA 2.800 2.200 3.400 2.620 2.311 2.709 . 0 0 "[ . 1]" 1
79 1 20 ARG H 1 20 ARG QD 3.800 3.200 4.400 4.249 3.887 4.570 0.170 9 0 "[ . 1]" 1
80 1 20 ARG H 1 20 ARG QG 3.400 2.800 4.000 2.867 2.432 4.101 0.368 3 0 "[ . 1]" 1
81 1 20 ARG HA 1 21 ARG H 2.600 . 3.200 2.241 2.103 2.359 . 0 0 "[ . 1]" 1
82 1 20 ARG QD 1 21 ARG H 4.100 3.500 4.700 4.477 3.736 5.032 0.332 9 0 "[ . 1]" 1
83 1 20 ARG QG 1 21 ARG H 3.600 3.000 4.200 3.661 2.960 4.257 0.057 1 0 "[ . 1]" 1
84 1 21 ARG H 1 21 ARG HA 2.800 2.500 3.100 2.851 2.694 2.931 . 0 0 "[ . 1]" 1
85 1 21 ARG H 1 21 ARG QB 3.400 2.800 4.000 2.894 2.743 3.010 0.057 3 0 "[ . 1]" 1
86 1 21 ARG H 1 22 PRO QD 4.900 4.100 5.700 4.425 4.302 4.455 . 0 0 "[ . 1]" 1
87 1 21 ARG HA 1 21 ARG QG 3.200 2.600 3.800 3.314 2.963 3.403 . 0 0 "[ . 1]" 1
88 1 21 ARG HA 1 22 PRO QD 2.800 2.200 3.400 2.141 2.093 2.176 0.107 1 0 "[ . 1]" 1
89 1 22 PRO HA 1 23 GLY H 2.600 2.200 3.200 2.245 2.174 2.497 0.026 1 0 "[ . 1]" 1
90 1 22 PRO QB 1 23 GLY H 3.400 3.000 4.000 3.401 2.882 3.984 0.118 5 0 "[ . 1]" 1
91 1 22 PRO QG 1 23 GLY H 3.900 3.500 4.500 4.567 4.332 4.691 0.191 3 0 "[ . 1]" 1
92 1 23 GLY H 1 23 GLY QA 2.800 2.400 3.400 2.217 2.209 2.227 0.191 1 0 "[ . 1]" 1
93 1 23 GLY H 1 24 LEU H 4.100 3.300 4.900 4.389 3.475 4.648 . 0 0 "[ . 1]" 1
94 1 24 LEU H 1 24 LEU HA 2.800 2.500 3.100 2.805 2.319 2.973 0.181 7 0 "[ . 1]" 1
95 1 24 LEU H 1 24 LEU QB 3.400 2.800 4.000 2.749 2.458 3.056 0.342 3 0 "[ . 1]" 1
96 1 24 LEU H 1 24 LEU QD 4.000 3.400 4.600 3.783 3.391 4.129 0.009 7 0 "[ . 1]" 1
97 1 24 LEU HA 1 24 LEU QD 3.000 2.400 3.600 2.189 1.975 2.328 0.425 4 0 "[ . 1]" 1
98 1 24 LEU HA 1 25 THR H 2.600 . 3.200 2.912 2.720 3.272 0.072 4 0 "[ . 1]" 1
99 1 24 LEU QB 1 25 THR H 3.400 3.000 3.800 3.784 3.359 3.930 0.130 2 0 "[ . 1]" 1
100 1 24 LEU QD 1 25 THR H 4.500 3.900 5.100 4.293 3.727 4.527 0.173 7 0 "[ . 1]" 1
101 1 25 THR H 1 25 THR HA 2.800 2.400 3.200 2.964 2.951 2.983 . 0 0 "[ . 1]" 1
102 1 25 THR H 1 25 THR HB 3.300 2.500 4.100 3.666 3.612 3.795 . 0 0 "[ . 1]" 1
103 1 25 THR H 1 25 THR MG 3.700 3.100 4.300 2.904 2.868 2.941 0.232 3 0 "[ . 1]" 1
104 1 25 THR H 1 26 ARG H 3.500 2.700 4.300 2.555 2.412 2.737 0.288 3 0 "[ . 1]" 1
105 1 25 THR HA 1 25 THR MG 3.200 2.800 3.600 2.382 2.337 2.449 0.463 5 0 "[ . 1]" 1
106 1 25 THR HA 1 26 ARG H 3.000 2.600 3.400 3.554 3.529 3.572 0.172 8 0 "[ . 1]" 1
107 1 25 THR HB 1 26 ARG H 3.600 2.800 4.400 2.929 2.723 3.247 0.077 1 0 "[ . 1]" 1
108 1 25 THR HB 1 26 ARG QB 4.800 4.000 5.600 4.900 4.507 5.258 . 0 0 "[ . 1]" 1
109 1 25 THR MG 1 26 ARG H 3.900 3.300 4.500 3.797 3.595 3.981 . 0 0 "[ . 1]" 1
110 1 26 ARG H 1 26 ARG HA 2.800 2.200 3.400 2.599 2.297 2.778 . 0 0 "[ . 1]" 1
111 1 26 ARG H 1 26 ARG QB 3.400 2.800 4.000 2.653 2.313 3.288 0.487 4 0 "[ . 1]" 1
112 1 26 ARG HA 1 27 LYS H 2.600 . 3.200 2.264 2.113 2.488 . 0 0 "[ . 1]" 1
113 1 26 ARG QB 1 27 LYS H 3.300 2.500 4.100 3.338 2.431 3.956 0.069 6 0 "[ . 1]" 1
114 1 27 LYS H 1 27 LYS HA 2.800 . 3.600 2.600 2.265 2.864 . 0 0 "[ . 1]" 1
115 1 27 LYS H 1 27 LYS QB 3.200 2.400 4.000 2.468 2.137 3.400 0.263 6 0 "[ . 1]" 1
116 1 27 LYS H 1 27 LYS QD 4.300 3.500 5.100 4.390 3.244 5.271 0.256 10 0 "[ . 1]" 1
117 1 27 LYS H 1 27 LYS QG 3.400 2.600 4.200 3.729 2.615 4.067 . 0 0 "[ . 1]" 1
118 1 27 LYS H 1 28 PRO QD 3.300 2.500 4.100 3.962 2.230 4.374 0.274 5 0 "[ . 1]" 1
119 1 27 LYS HA 1 27 LYS QB 3.100 2.300 3.900 2.348 2.176 2.541 0.124 10 0 "[ . 1]" 1
120 1 27 LYS HA 1 27 LYS QD 4.110 3.310 4.910 3.768 2.911 4.320 0.399 6 0 "[ . 1]" 1
121 1 27 LYS HA 1 27 LYS QE 4.240 3.440 5.040 4.528 3.544 5.390 0.350 5 0 "[ . 1]" 1
122 1 27 LYS HA 1 28 PRO QD 3.200 2.400 4.000 2.272 2.076 3.535 0.324 6 0 "[ . 1]" 1
123 1 28 PRO QB 1 29 TYR H 3.400 2.800 4.000 3.674 2.896 4.040 0.040 10 0 "[ . 1]" 1
124 1 28 PRO QG 1 29 TYR H 4.600 3.800 5.400 4.399 3.923 4.883 . 0 0 "[ . 1]" 1
125 1 29 TYR H 1 29 TYR HA 2.800 2.500 3.100 2.481 2.306 2.966 0.194 2 0 "[ . 1]" 1
126 1 29 TYR QB 1 30 GLN H 3.300 2.500 4.100 3.207 2.320 4.048 0.180 6 0 "[ . 1]" 1
127 1 29 TYR QD 1 30 GLN H 4.800 4.000 5.600 4.263 3.909 4.621 0.091 6 0 "[ . 1]" 1
128 1 30 GLN H 1 30 GLN HA 2.800 2.500 3.100 2.382 2.335 2.466 0.165 7 0 "[ . 1]" 1
129 1 30 GLN H 1 30 GLN QB 3.500 2.900 4.100 3.020 2.740 3.466 0.160 10 0 "[ . 1]" 1
130 1 30 GLN H 1 30 GLN QG 3.800 3.200 4.400 3.456 3.057 3.771 0.143 7 0 "[ . 1]" 1
131 1 30 GLN H 1 31 PRO QD 3.200 2.200 4.200 2.424 2.073 2.752 0.127 4 0 "[ . 1]" 1
132 1 30 GLN HA 1 30 GLN QG 3.300 2.700 3.900 3.348 3.326 3.358 . 0 0 "[ . 1]" 1
133 1 30 GLN HA 1 31 PRO QD 3.100 2.300 3.900 2.199 2.129 2.325 0.171 9 0 "[ . 1]" 1
134 1 30 GLN QG 1 31 PRO QD 4.500 3.700 5.300 4.168 4.031 4.267 . 0 0 "[ . 1]" 1
135 1 31 PRO HA 1 32 TYR H 2.800 2.200 3.400 3.541 3.508 3.562 0.162 9 0 "[ . 1]" 1
136 1 31 PRO QD 1 32 TYR H 3.500 2.700 4.300 2.805 2.663 2.915 0.037 4 0 "[ . 1]" 1
137 1 31 PRO QG 1 32 TYR H 4.200 3.400 5.000 3.694 3.398 3.935 0.002 5 0 "[ . 1]" 1
138 1 32 TYR H 1 32 TYR HA 2.800 2.500 3.100 2.330 2.311 2.364 0.189 2 0 "[ . 1]" 1
139 1 32 TYR H 1 32 TYR QB 3.300 2.700 3.900 2.766 2.607 2.832 0.093 4 0 "[ . 1]" 1
140 1 32 TYR H 1 32 TYR QD 3.800 3.000 4.600 3.960 3.640 4.501 . 0 0 "[ . 1]" 1
141 1 32 TYR QB 1 33 ALA H 3.500 2.900 4.100 3.748 3.588 4.018 . 0 0 "[ . 1]" 1
142 1 32 TYR QD 1 33 ALA H 3.800 3.200 4.400 4.073 3.688 4.319 . 0 0 "[ . 1]" 1
143 1 33 ALA H 1 33 ALA HA 2.900 2.500 3.300 2.940 2.904 2.970 . 0 0 "[ . 1]" 1
144 1 33 ALA H 1 33 ALA MB 3.000 2.400 3.600 2.628 2.398 2.768 0.002 3 0 "[ . 1]" 1
145 1 33 ALA HA 1 34 PRO QD 3.100 2.500 3.700 2.245 2.122 2.333 0.378 5 0 "[ . 1]" 1
146 1 33 ALA HA 1 34 PRO QG 4.900 4.100 5.700 4.175 4.053 4.266 0.047 5 0 "[ . 1]" 1
147 1 33 ALA MB 1 34 PRO QD 2.900 2.300 3.500 3.510 3.283 3.573 0.073 6 0 "[ . 1]" 1
148 1 33 ALA MB 1 35 ALA H 4.100 3.300 4.900 4.563 3.837 5.086 0.186 4 0 "[ . 1]" 1
149 1 34 PRO QB 1 35 ALA H 3.200 2.600 3.800 3.614 3.333 3.893 0.093 2 0 "[ . 1]" 1
150 1 34 PRO QD 1 35 ALA H 5.300 4.300 6.300 4.814 4.504 4.985 . 0 0 "[ . 1]" 1
151 1 34 PRO QG 1 35 ALA H 4.000 3.200 4.800 4.808 4.743 4.847 0.047 6 0 "[ . 1]" 1
152 1 35 ALA H 1 35 ALA HA 2.800 2.200 3.400 2.961 2.913 2.979 . 0 0 "[ . 1]" 1
153 1 35 ALA H 1 35 ALA MB 3.200 2.800 3.600 2.430 2.328 2.569 0.472 8 0 "[ . 1]" 1
154 1 35 ALA HA 1 36 ARG H 3.100 2.500 3.700 3.563 3.523 3.584 . 0 0 "[ . 1]" 1
155 1 35 ALA MB 1 36 ARG H 2.800 2.200 3.400 2.089 1.940 2.312 0.260 4 0 "[ . 1]" 1
156 1 36 ARG H 1 36 ARG HA 2.800 2.500 3.100 2.374 2.322 2.467 0.178 5 0 "[ . 1]" 1
157 1 36 ARG H 1 36 ARG QB 3.100 2.500 3.700 2.809 2.598 3.244 . 0 0 "[ . 1]" 1
158 1 36 ARG H 1 36 ARG QD 4.600 3.800 5.400 4.522 4.306 4.823 . 0 0 "[ . 1]" 1
159 1 36 ARG H 1 36 ARG QG 3.600 2.800 4.400 3.262 2.520 4.430 0.280 2 0 "[ . 1]" 1
160 1 36 ARG QG 1 37 ASP H 4.600 3.800 5.400 4.082 3.425 4.526 0.375 10 0 "[ . 1]" 1
161 1 37 ASP H 1 37 ASP HA 2.800 2.500 3.100 2.732 2.329 2.958 0.171 5 0 "[ . 1]" 1
162 1 37 ASP H 1 37 ASP QB 3.100 2.500 3.700 2.452 2.274 2.912 0.226 3 0 "[ . 1]" 1
163 1 37 ASP HA 1 38 PHE H 2.800 2.400 3.200 3.201 2.277 3.501 0.301 4 0 "[ . 1]" 1
164 1 38 PHE H 1 38 PHE HA 2.800 2.200 3.400 2.718 2.290 2.911 . 0 0 "[ . 1]" 1
165 1 38 PHE H 1 38 PHE QB 3.300 2.700 3.900 2.924 2.792 3.057 . 0 0 "[ . 1]" 1
166 1 38 PHE H 1 38 PHE QD 4.000 3.200 4.800 4.495 4.387 4.559 . 0 0 "[ . 1]" 1
167 1 38 PHE H 1 41 TYR H 5.500 4.700 105.500 4.871 4.436 7.246 0.264 1 0 "[ . 1]" 1
168 1 38 PHE HA 1 38 PHE QD 3.700 3.100 4.300 2.939 2.711 3.093 0.389 7 0 "[ . 1]" 1
169 1 38 PHE HA 1 40 ALA H 4.100 3.300 4.900 4.430 3.473 5.130 0.230 1 0 "[ . 1]" 1
170 1 38 PHE QB 1 39 ALA H 3.600 3.000 4.200 3.641 3.329 3.935 . 0 0 "[ . 1]" 1
171 1 38 PHE QD 1 39 ALA H 4.100 3.300 4.900 4.578 3.430 4.912 0.012 6 0 "[ . 1]" 1
172 1 39 ALA H 1 39 ALA HA 2.800 2.400 3.200 2.430 2.302 2.893 0.098 3 0 "[ . 1]" 1
173 1 39 ALA H 1 39 ALA MB 3.100 2.700 3.500 2.692 2.296 2.898 0.404 8 0 "[ . 1]" 1
174 1 39 ALA H 1 40 ALA H 3.300 2.700 3.900 2.892 2.552 3.576 0.148 5 0 "[ . 1]" 1
175 1 39 ALA HA 1 40 ALA H 3.000 2.400 3.600 2.895 2.506 3.517 . 0 0 "[ . 1]" 1
176 1 39 ALA MB 1 40 ALA H 3.700 3.100 4.300 3.547 2.877 3.752 0.223 8 0 "[ . 1]" 1
177 1 40 ALA H 1 40 ALA HA 3.000 2.400 3.600 2.447 2.306 2.966 0.094 1 0 "[ . 1]" 1
178 1 40 ALA H 1 40 ALA MB 3.000 2.600 3.400 2.864 2.373 3.086 0.227 8 0 "[ . 1]" 1
179 1 40 ALA HA 1 41 TYR H 2.800 2.200 3.400 2.829 2.507 3.563 0.163 5 0 "[ . 1]" 1
180 1 40 ALA MB 1 41 TYR H 3.300 2.700 3.900 3.331 2.375 3.717 0.325 4 0 "[ . 1]" 1
181 1 40 ALA MB 1 42 ARG H 3.700 3.100 4.300 3.239 2.760 4.402 0.340 5 0 "[ . 1]" 1
182 1 41 TYR H 1 41 TYR HA 3.100 2.700 3.500 2.352 2.327 2.372 0.373 4 0 "[ . 1]" 1
183 1 41 TYR H 1 41 TYR QB 3.200 2.800 3.600 2.839 2.758 2.939 0.042 8 0 "[ . 1]" 1
184 1 41 TYR H 1 41 TYR QD 4.600 3.800 5.400 4.274 4.211 4.477 . 0 0 "[ . 1]" 1
185 1 41 TYR QB 1 42 ARG H 3.300 2.700 3.900 3.715 3.587 4.024 0.124 8 0 "[ . 1]" 1
186 1 41 TYR QD 1 42 ARG H 4.900 4.100 5.700 4.621 4.401 4.742 . 0 0 "[ . 1]" 1
187 1 42 ARG H 1 42 ARG HA 2.800 2.400 3.200 2.635 2.312 2.774 0.088 5 0 "[ . 1]" 1
188 1 42 ARG H 1 42 ARG QB 3.300 2.700 3.900 2.480 2.307 3.454 0.393 6 0 "[ . 1]" 1
189 1 42 ARG H 1 42 ARG QD 4.200 3.400 5.000 4.068 3.591 4.717 . 0 0 "[ . 1]" 1
190 1 42 ARG H 1 42 ARG QG 3.500 2.900 4.100 2.987 2.578 4.007 0.322 5 0 "[ . 1]" 1
191 1 42 ARG H 1 43 PRO QD 4.800 4.000 5.600 4.265 3.873 4.458 0.127 6 0 "[ . 1]" 1
192 1 42 ARG HA 1 43 PRO QD 3.000 2.400 3.600 2.169 2.105 2.320 0.295 1 0 "[ . 1]" 1
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