NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
374166 |
1e8r   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1e8r
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 541
_Distance_constraint_stats_list.Viol_count 542
_Distance_constraint_stats_list.Viol_total 291.566
_Distance_constraint_stats_list.Viol_max 0.647
_Distance_constraint_stats_list.Viol_rms 0.0654
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0216
_Distance_constraint_stats_list.Viol_average_violations_only 0.1076
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 MET 0.000 0.000 . 0 "[ .]"
1 2 GLY 0.000 0.000 . 0 "[ .]"
1 3 ASN 0.000 0.000 . 0 "[ .]"
1 4 GLN 0.870 0.118 1 0 "[ .]"
1 5 GLN 3.606 0.647 1 3 "[+ *-]"
1 6 CYS 4.278 0.325 2 0 "[ .]"
1 7 ASN 0.566 0.067 5 0 "[ .]"
1 8 TRP 6.962 0.349 1 0 "[ .]"
1 9 TYR 4.441 0.302 3 0 "[ .]"
1 10 GLY 0.579 0.144 3 0 "[ .]"
1 11 THR 0.529 0.181 2 0 "[ .]"
1 12 LEU 1.858 0.178 3 0 "[ .]"
1 13 TYR 0.618 0.178 3 0 "[ .]"
1 14 PRO 0.303 0.086 5 0 "[ .]"
1 15 LEU 8.694 0.411 5 0 "[ .]"
1 16 CYS 3.839 0.267 2 0 "[ .]"
1 17 VAL 2.271 0.248 4 0 "[ .]"
1 18 THR 1.795 0.363 4 0 "[ .]"
1 19 THR 2.360 0.345 3 0 "[ .]"
1 20 THR 2.105 0.345 3 0 "[ .]"
1 21 ASN 5.127 0.411 5 0 "[ .]"
1 22 GLY 2.170 0.230 2 0 "[ .]"
1 23 TRP 1.386 0.159 3 0 "[ .]"
1 24 GLY 0.439 0.071 2 0 "[ .]"
1 25 TRP 1.978 0.189 1 0 "[ .]"
1 26 GLU 0.007 0.007 4 0 "[ .]"
1 27 ASP 0.787 0.147 1 0 "[ .]"
1 28 GLN 1.327 0.147 1 0 "[ .]"
1 29 ARG 0.019 0.011 2 0 "[ .]"
1 30 SER 0.239 0.049 4 0 "[ .]"
1 31 CYS 0.002 0.002 5 0 "[ .]"
1 32 ILE 5.218 0.276 5 0 "[ .]"
1 33 ALA 2.967 0.241 1 0 "[ .]"
1 34 ARG 5.419 0.370 2 0 "[ .]"
1 35 SER 4.233 0.501 1 1 "[+ .]"
1 36 THR 4.256 0.305 1 0 "[ .]"
1 37 CYS 7.308 0.418 5 0 "[ .]"
1 38 ALA 6.585 0.647 1 3 "[+ **]"
1 39 ALA 0.045 0.045 2 0 "[ .]"
1 40 GLN 0.594 0.090 3 0 "[ .]"
1 41 PRO 0.742 0.144 1 0 "[ .]"
1 42 ALA 0.091 0.045 2 0 "[ .]"
1 43 PRO 0.002 0.002 4 0 "[ .]"
1 44 PHE 2.856 0.302 3 0 "[ .]"
1 45 GLY 2.235 0.349 1 0 "[ .]"
1 46 ILE 2.433 0.418 5 0 "[ .]"
1 47 VAL 0.446 0.066 4 0 "[ .]"
1 48 GLY 0.150 0.042 2 0 "[ .]"
1 49 SER 0.000 0.000 . 0 "[ .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 GLY H 1 2 GLY QA 2.800 . 2.800 2.452 2.311 2.524 . 0 0 "[ .]" 1
2 1 1 MET HA 1 2 GLY H 5.300 . 5.300 2.791 2.201 3.587 . 0 0 "[ .]" 1
3 1 3 ASN H 1 3 ASN QB 4.000 . 4.000 2.667 2.285 3.126 . 0 0 "[ .]" 1
4 1 3 ASN HA 1 3 ASN QB 3.200 . 3.200 2.394 2.200 2.541 . 0 0 "[ .]" 1
5 1 2 GLY QA 1 3 ASN H 3.600 . 3.600 2.360 2.160 2.846 . 0 0 "[ .]" 1
6 1 4 GLN H 1 4 GLN HB2 3.200 . 3.200 2.554 2.495 2.673 . 0 0 "[ .]" 1
7 1 4 GLN H 1 4 GLN HB3 4.000 . 4.000 3.694 3.623 3.805 . 0 0 "[ .]" 1
8 1 4 GLN H 1 4 GLN QG 2.800 . 2.800 2.434 2.088 2.746 . 0 0 "[ .]" 1
9 1 4 GLN HA 1 4 GLN QG 3.600 . 3.600 2.427 2.259 2.494 . 0 0 "[ .]" 1
10 1 3 ASN HA 1 4 GLN H 2.500 . 2.500 2.333 2.192 2.494 . 0 0 "[ .]" 1
11 1 3 ASN QB 1 4 GLN H 3.600 . 3.600 2.992 2.419 3.531 . 0 0 "[ .]" 1
12 1 5 GLN H 1 5 GLN QB 4.000 . 4.000 2.485 2.465 2.529 . 0 0 "[ .]" 1
13 1 5 GLN H 1 5 GLN QG 4.000 . 4.000 3.847 3.641 4.009 0.009 3 0 "[ .]" 1
14 1 5 GLN HA 1 5 GLN QB 3.600 . 3.600 2.527 2.513 2.538 . 0 0 "[ .]" 1
15 1 5 GLN HA 1 5 GLN QG 3.600 . 3.600 2.032 1.913 2.170 . 0 0 "[ .]" 1
16 1 5 GLN QE 1 5 GLN QG 4.500 . 4.500 2.259 2.210 2.305 . 0 0 "[ .]" 1
17 1 4 GLN HA 1 5 GLN H 2.400 . 2.400 2.382 2.365 2.398 . 0 0 "[ .]" 1
18 1 4 GLN HB2 1 5 GLN H 3.600 . 3.600 3.702 3.675 3.718 0.118 1 0 "[ .]" 1
19 1 4 GLN HB3 1 5 GLN H 4.500 . 4.500 2.634 2.569 2.664 . 0 0 "[ .]" 1
20 1 4 GLN QG 1 5 GLN H 4.000 . 4.000 4.008 3.980 4.023 0.023 3 0 "[ .]" 1
21 1 6 CYS H 1 6 CYS HB3 3.600 . 3.600 3.693 3.685 3.703 0.103 1 0 "[ .]" 1
22 1 6 CYS H 1 6 CYS HB2 2.500 . 2.500 2.663 2.632 2.689 0.189 2 0 "[ .]" 1
23 1 5 GLN HA 1 6 CYS H 2.500 . 2.500 2.503 2.448 2.548 0.048 2 0 "[ .]" 1
24 1 5 GLN QB 1 6 CYS H 4.500 . 4.500 2.332 2.297 2.407 . 0 0 "[ .]" 1
25 1 5 GLN QG 1 6 CYS H 2.800 . 2.800 2.574 2.186 2.807 0.007 4 0 "[ .]" 1
26 1 7 ASN H 1 7 ASN HB2 3.600 . 3.600 2.870 2.590 3.103 . 0 0 "[ .]" 1
27 1 7 ASN H 1 7 ASN HB3 3.200 . 3.200 2.433 2.298 2.591 . 0 0 "[ .]" 1
28 1 6 CYS HA 1 7 ASN H 2.400 . 2.400 2.307 2.165 2.435 0.035 4 0 "[ .]" 1
29 1 6 CYS HB3 1 7 ASN H 5.300 . 5.300 3.885 3.487 4.231 . 0 0 "[ .]" 1
30 1 6 CYS HB2 1 7 ASN H 5.300 . 5.300 4.235 4.071 4.387 . 0 0 "[ .]" 1
31 1 8 TRP H 1 8 TRP HB2 3.200 . 3.200 2.217 2.148 2.257 . 0 0 "[ .]" 1
32 1 8 TRP H 1 8 TRP HB3 3.200 . 3.200 2.919 2.885 2.966 . 0 0 "[ .]" 1
33 1 8 TRP HA 1 8 TRP HE3 3.200 . 3.200 1.917 1.886 1.955 0.014 5 0 "[ .]" 1
34 1 8 TRP HB2 1 8 TRP HD1 3.200 . 3.200 3.419 3.412 3.432 0.232 2 0 "[ .]" 1
35 1 8 TRP HB3 1 8 TRP HD1 2.800 . 2.800 2.508 2.500 2.516 . 0 0 "[ .]" 1
36 1 8 TRP HB2 1 8 TRP HE3 3.200 . 3.200 3.171 3.138 3.193 . 0 0 "[ .]" 1
37 1 8 TRP HH2 1 8 TRP HZ3 2.500 . 2.500 2.484 2.482 2.487 . 0 0 "[ .]" 1
38 1 7 ASN HA 1 8 TRP H 2.400 . 2.400 2.308 2.269 2.348 . 0 0 "[ .]" 1
39 1 7 ASN HB2 1 8 TRP H 5.300 . 5.300 4.575 4.535 4.600 . 0 0 "[ .]" 1
40 1 9 TYR H 1 9 TYR HA 2.500 . 2.500 2.373 2.365 2.391 . 0 0 "[ .]" 1
41 1 9 TYR H 1 9 TYR QD 3.600 . 3.600 3.028 2.731 3.213 . 0 0 "[ .]" 1
42 1 9 TYR H 1 9 TYR QE 5.300 . 5.300 4.094 3.879 4.236 . 0 0 "[ .]" 1
43 1 9 TYR HA 1 9 TYR QD 2.800 . 2.800 2.768 2.627 2.883 0.083 1 0 "[ .]" 1
44 1 9 TYR HA 1 9 TYR QE 5.000 . 5.000 4.792 4.765 4.838 . 0 0 "[ .]" 1
45 1 9 TYR HB2 1 9 TYR QD 2.800 . 2.800 2.357 2.320 2.395 . 0 0 "[ .]" 1
46 1 9 TYR HB3 1 9 TYR QD 2.500 . 2.500 2.519 2.431 2.614 0.114 3 0 "[ .]" 1
47 1 9 TYR HB2 1 9 TYR QE 4.500 . 4.500 4.440 4.431 4.450 . 0 0 "[ .]" 1
48 1 9 TYR HB3 1 9 TYR QE 5.000 . 5.000 4.479 4.457 4.505 . 0 0 "[ .]" 1
49 1 8 TRP HA 1 9 TYR H 2.400 . 2.400 2.263 2.236 2.303 . 0 0 "[ .]" 1
50 1 9 TYR HA 1 10 GLY H 3.200 . 3.200 2.959 2.860 3.030 . 0 0 "[ .]" 1
51 1 9 TYR HB2 1 10 GLY H 4.000 . 4.000 4.080 4.035 4.144 0.144 3 0 "[ .]" 1
52 1 10 GLY H 1 11 THR H 2.800 . 2.800 2.384 1.961 2.881 0.081 1 0 "[ .]" 1
53 1 11 THR H 1 11 THR MG 4.500 . 4.500 3.910 3.709 4.039 . 0 0 "[ .]" 1
54 1 11 THR HA 1 11 THR MG 3.200 . 3.200 2.072 2.002 2.192 . 0 0 "[ .]" 1
55 1 11 THR HB 1 11 THR MG 3.200 . 3.200 2.123 2.108 2.147 . 0 0 "[ .]" 1
56 1 10 GLY QA 1 11 THR H 4.500 . 4.500 2.777 2.647 2.906 . 0 0 "[ .]" 1
57 1 12 LEU H 1 12 LEU QB 2.400 . 2.400 2.405 2.064 2.533 0.133 4 0 "[ .]" 1
58 1 12 LEU H 1 12 LEU QD 3.200 . 3.200 2.967 2.526 3.288 0.088 1 0 "[ .]" 1
59 1 12 LEU HA 1 12 LEU QB 2.500 . 2.500 2.496 2.339 2.545 0.045 1 0 "[ .]" 1
60 1 12 LEU HA 1 12 LEU QD 2.400 . 2.400 1.861 1.813 1.889 0.087 3 0 "[ .]" 1
61 1 12 LEU QB 1 12 LEU QD 2.400 . 2.400 1.939 1.910 1.982 . 0 0 "[ .]" 1
62 1 11 THR HA 1 12 LEU H 4.500 . 4.500 2.471 2.179 2.691 . 0 0 "[ .]" 1
63 1 11 THR HB 1 12 LEU H 4.000 . 4.000 3.298 2.785 4.071 0.071 5 0 "[ .]" 1
64 1 11 THR MG 1 12 LEU H 3.200 . 3.200 2.258 1.854 3.069 0.046 4 0 "[ .]" 1
65 1 13 TYR H 1 13 TYR HB2 3.600 . 3.600 2.716 2.567 2.803 . 0 0 "[ .]" 1
66 1 13 TYR HA 1 13 TYR QD 3.600 . 3.600 2.868 2.617 3.085 . 0 0 "[ .]" 1
67 1 13 TYR HA 1 13 TYR QE 5.300 . 5.300 4.488 4.383 4.589 . 0 0 "[ .]" 1
68 1 13 TYR HB2 1 13 TYR QD 2.800 . 2.800 2.431 2.332 2.543 . 0 0 "[ .]" 1
69 1 13 TYR HB2 1 13 TYR QE 5.000 . 5.000 4.449 4.423 4.478 . 0 0 "[ .]" 1
70 1 13 TYR HB3 1 13 TYR QD 2.800 . 2.800 2.410 2.319 2.512 . 0 0 "[ .]" 1
71 1 13 TYR HB3 1 13 TYR QE 4.500 . 4.500 4.444 4.419 4.473 . 0 0 "[ .]" 1
72 1 12 LEU HA 1 13 TYR H 2.400 . 2.400 2.212 2.168 2.272 . 0 0 "[ .]" 1
73 1 12 LEU QB 1 13 TYR H 3.600 . 3.600 3.176 2.711 3.610 0.010 4 0 "[ .]" 1
74 1 12 LEU QD 1 13 TYR H 3.200 . 3.200 2.927 1.973 3.378 0.178 3 0 "[ .]" 1
75 1 13 TYR HA 1 14 PRO QD 2.800 . 2.800 1.918 1.898 1.934 0.002 3 0 "[ .]" 1
76 1 13 TYR HB2 1 14 PRO QD 4.000 . 4.000 3.749 3.682 3.838 . 0 0 "[ .]" 1
77 1 13 TYR HB3 1 14 PRO QD 3.600 . 3.600 2.382 2.277 2.523 . 0 0 "[ .]" 1
78 1 15 LEU H 1 15 LEU QB 2.500 . 2.500 2.095 2.074 2.115 . 0 0 "[ .]" 1
79 1 15 LEU H 1 15 LEU HG 3.600 . 3.600 3.861 3.846 3.872 0.272 1 0 "[ .]" 1
80 1 15 LEU H 1 15 LEU QD 4.000 . 4.000 3.699 3.678 3.711 . 0 0 "[ .]" 1
81 1 15 LEU HA 1 15 LEU QB 2.800 . 2.800 2.169 2.166 2.171 . 0 0 "[ .]" 1
82 1 15 LEU HA 1 15 LEU HG 4.000 . 4.000 3.409 3.405 3.419 . 0 0 "[ .]" 1
83 1 15 LEU HA 1 15 LEU QD 2.500 . 2.500 2.550 2.539 2.565 0.065 5 0 "[ .]" 1
84 1 14 PRO HA 1 15 LEU H 3.200 . 3.200 2.304 2.299 2.318 . 0 0 "[ .]" 1
85 1 14 PRO QB 1 15 LEU H 3.200 . 3.200 3.258 3.233 3.286 0.086 5 0 "[ .]" 1
86 1 14 PRO QG 1 15 LEU H 5.300 . 5.300 4.754 4.740 4.770 . 0 0 "[ .]" 1
87 1 16 CYS H 1 16 CYS QB 4.000 . 4.000 2.171 2.160 2.179 . 0 0 "[ .]" 1
88 1 15 LEU HA 1 16 CYS H 2.500 . 2.500 2.053 2.048 2.055 . 0 0 "[ .]" 1
89 1 15 LEU QB 1 16 CYS H 3.200 . 3.200 3.456 3.444 3.467 0.267 2 0 "[ .]" 1
90 1 15 LEU HG 1 16 CYS H 5.300 . 5.300 3.372 3.353 3.379 . 0 0 "[ .]" 1
91 1 15 LEU QD 1 16 CYS H 3.600 . 3.600 1.865 1.849 1.873 0.051 5 0 "[ .]" 1
92 1 15 LEU HG 1 16 CYS HA 4.500 . 4.500 3.851 3.837 3.869 . 0 0 "[ .]" 1
93 1 17 VAL H 1 17 VAL HB 3.600 . 3.600 2.285 2.280 2.293 . 0 0 "[ .]" 1
94 1 17 VAL H 1 17 VAL MG1 5.000 . 5.000 3.700 3.695 3.705 . 0 0 "[ .]" 1
95 1 17 VAL H 1 17 VAL MG2 3.600 . 3.600 2.785 2.769 2.823 . 0 0 "[ .]" 1
96 1 17 VAL HA 1 17 VAL MG1 2.800 . 2.800 2.535 2.512 2.552 . 0 0 "[ .]" 1
97 1 17 VAL HA 1 17 VAL MG2 2.800 . 2.800 2.007 1.998 2.026 . 0 0 "[ .]" 1
98 1 17 VAL HB 1 17 VAL MG1 2.800 . 2.800 2.130 2.122 2.150 . 0 0 "[ .]" 1
99 1 17 VAL HB 1 17 VAL MG2 2.800 . 2.800 2.117 2.116 2.118 . 0 0 "[ .]" 1
100 1 16 CYS HA 1 17 VAL H 3.600 . 3.600 2.305 2.290 2.325 . 0 0 "[ .]" 1
101 1 16 CYS QB 1 17 VAL H 3.600 . 3.600 3.835 3.818 3.848 0.248 4 0 "[ .]" 1
102 1 17 VAL H 1 18 THR H 3.600 . 3.600 2.601 2.558 2.635 . 0 0 "[ .]" 1
103 1 18 THR H 1 18 THR HB 3.600 . 3.600 3.338 2.903 3.609 0.009 1 0 "[ .]" 1
104 1 18 THR H 1 18 THR MG 4.000 . 4.000 3.105 2.565 3.733 . 0 0 "[ .]" 1
105 1 18 THR HA 1 18 THR MG 3.600 . 3.600 2.144 1.960 2.273 . 0 0 "[ .]" 1
106 1 18 THR HB 1 18 THR MG 2.800 . 2.800 2.129 2.105 2.147 . 0 0 "[ .]" 1
107 1 17 VAL HA 1 18 THR H 5.000 . 5.000 3.560 3.556 3.562 . 0 0 "[ .]" 1
108 1 17 VAL HB 1 18 THR H 3.600 . 3.600 2.958 2.942 2.968 . 0 0 "[ .]" 1
109 1 17 VAL MG1 1 18 THR H 5.000 . 5.000 3.265 3.198 3.307 . 0 0 "[ .]" 1
110 1 17 VAL MG2 1 18 THR H 5.300 . 5.300 4.178 4.173 4.184 . 0 0 "[ .]" 1
111 1 18 THR H 1 19 THR H 2.800 . 2.800 2.418 2.400 2.437 . 0 0 "[ .]" 1
112 1 19 THR H 1 19 THR HB 2.800 . 2.800 2.535 2.525 2.548 . 0 0 "[ .]" 1
113 1 19 THR H 1 19 THR MG 4.500 . 4.500 3.775 3.769 3.782 . 0 0 "[ .]" 1
114 1 19 THR HA 1 19 THR MG 4.000 . 4.000 2.259 2.255 2.266 . 0 0 "[ .]" 1
115 1 19 THR HB 1 19 THR MG 2.800 . 2.800 2.101 2.100 2.101 . 0 0 "[ .]" 1
116 1 18 THR HA 1 19 THR H 4.000 . 4.000 3.502 3.495 3.508 . 0 0 "[ .]" 1
117 1 18 THR HB 1 19 THR H 5.000 . 5.000 3.264 2.780 3.624 . 0 0 "[ .]" 1
118 1 18 THR MG 1 19 THR H 5.000 . 5.000 4.090 4.025 4.170 . 0 0 "[ .]" 1
119 1 20 THR H 1 20 THR MG 3.600 . 3.600 1.916 1.884 2.005 0.016 5 0 "[ .]" 1
120 1 20 THR HA 1 20 THR MG 3.600 . 3.600 3.176 3.174 3.180 . 0 0 "[ .]" 1
121 1 20 THR HB 1 20 THR MG 3.600 . 3.600 2.118 2.117 2.120 . 0 0 "[ .]" 1
122 1 19 THR MG 1 20 THR H 3.600 . 3.600 3.943 3.941 3.945 0.345 3 0 "[ .]" 1
123 1 20 THR H 1 21 ASN H 5.000 . 5.000 2.485 2.475 2.499 . 0 0 "[ .]" 1
124 1 21 ASN H 1 21 ASN QB 3.200 . 3.200 2.113 2.106 2.123 . 0 0 "[ .]" 1
125 1 21 ASN HA 1 21 ASN QB 3.600 . 3.600 2.495 2.494 2.496 . 0 0 "[ .]" 1
126 1 20 THR HA 1 21 ASN H 4.000 . 4.000 3.329 3.325 3.336 . 0 0 "[ .]" 1
127 1 20 THR MG 1 21 ASN QB 5.300 . 5.300 2.981 2.967 3.001 . 0 0 "[ .]" 1
128 1 21 ASN H 1 22 GLY H 5.300 . 5.300 3.208 3.199 3.213 . 0 0 "[ .]" 1
129 1 22 GLY H 1 22 GLY QA 2.500 . 2.500 2.403 2.400 2.406 . 0 0 "[ .]" 1
130 1 21 ASN HA 1 22 GLY H 3.600 . 3.600 2.843 2.820 2.858 . 0 0 "[ .]" 1
131 1 21 ASN QB 1 22 GLY H 3.600 . 3.600 3.822 3.817 3.830 0.230 2 0 "[ .]" 1
132 1 21 ASN QB 1 22 GLY QA 5.300 . 5.300 4.130 4.125 4.136 . 0 0 "[ .]" 1
133 1 23 TRP H 1 23 TRP HB2 3.200 . 3.200 2.204 2.195 2.212 . 0 0 "[ .]" 1
134 1 23 TRP H 1 23 TRP HD1 3.600 . 3.600 2.884 2.817 2.934 . 0 0 "[ .]" 1
135 1 23 TRP HA 1 23 TRP HD1 5.000 . 5.000 3.549 3.497 3.572 . 0 0 "[ .]" 1
136 1 23 TRP HA 1 23 TRP HE3 4.000 . 4.000 3.672 3.631 3.754 . 0 0 "[ .]" 1
137 1 23 TRP HB2 1 23 TRP HD1 3.200 . 3.200 2.756 2.746 2.772 . 0 0 "[ .]" 1
138 1 23 TRP HB3 1 23 TRP HD1 4.000 . 4.000 3.862 3.858 3.866 . 0 0 "[ .]" 1
139 1 23 TRP HB2 1 23 TRP HE3 4.000 . 4.000 4.045 4.037 4.054 0.054 2 0 "[ .]" 1
140 1 23 TRP HB3 1 23 TRP HE3 3.200 . 3.200 2.510 2.503 2.518 . 0 0 "[ .]" 1
141 1 22 GLY QA 1 23 TRP H 2.800 . 2.800 2.298 2.294 2.301 . 0 0 "[ .]" 1
142 1 23 TRP HA 1 24 GLY H 2.500 . 2.500 2.261 2.248 2.274 . 0 0 "[ .]" 1
143 1 23 TRP HB2 1 24 GLY H 4.500 . 4.500 4.251 4.232 4.282 . 0 0 "[ .]" 1
144 1 23 TRP HB3 1 24 GLY H 3.600 . 3.600 3.089 3.057 3.146 . 0 0 "[ .]" 1
145 1 25 TRP H 1 25 TRP HB2 3.200 . 3.200 3.153 3.056 3.214 0.014 2 0 "[ .]" 1
146 1 25 TRP H 1 25 TRP HB3 4.000 . 4.000 2.855 2.836 2.880 . 0 0 "[ .]" 1
147 1 25 TRP HA 1 25 TRP HD1 5.000 . 5.000 3.958 3.915 3.991 . 0 0 "[ .]" 1
148 1 25 TRP HA 1 25 TRP HE3 3.200 . 3.200 3.248 3.241 3.259 0.059 5 0 "[ .]" 1
149 1 25 TRP HB2 1 25 TRP HD1 3.600 . 3.600 3.787 3.786 3.789 0.189 1 0 "[ .]" 1
150 1 25 TRP HB3 1 25 TRP HD1 2.800 . 2.800 2.644 2.642 2.646 . 0 0 "[ .]" 1
151 1 25 TRP HB2 1 25 TRP HE3 3.200 . 3.200 2.583 2.582 2.585 . 0 0 "[ .]" 1
152 1 25 TRP HB3 1 25 TRP HE3 4.000 . 4.000 4.109 4.108 4.110 0.110 2 0 "[ .]" 1
153 1 24 GLY QA 1 25 TRP H 2.500 . 2.500 2.306 2.299 2.312 . 0 0 "[ .]" 1
154 1 26 GLU H 1 26 GLU QB 4.000 . 4.000 3.031 2.823 3.244 . 0 0 "[ .]" 1
155 1 26 GLU H 1 26 GLU QG 5.000 . 5.000 3.521 2.496 4.225 . 0 0 "[ .]" 1
156 1 26 GLU HA 1 26 GLU QB 4.000 . 4.000 2.351 2.197 2.529 . 0 0 "[ .]" 1
157 1 26 GLU HA 1 26 GLU QG 5.000 . 5.000 2.643 2.043 3.358 . 0 0 "[ .]" 1
158 1 25 TRP HA 1 26 GLU H 2.400 . 2.400 2.224 2.199 2.256 . 0 0 "[ .]" 1
159 1 25 TRP HB2 1 26 GLU H 5.000 . 5.000 4.324 4.257 4.412 . 0 0 "[ .]" 1
160 1 27 ASP H 1 27 ASP HA 2.400 . 2.400 2.356 2.354 2.358 . 0 0 "[ .]" 1
161 1 27 ASP H 1 27 ASP QB 4.000 . 4.000 3.061 3.011 3.118 . 0 0 "[ .]" 1
162 1 27 ASP HA 1 27 ASP QB 2.500 . 2.500 2.524 2.516 2.530 0.030 4 0 "[ .]" 1
163 1 26 GLU HA 1 27 ASP H 4.500 . 4.500 2.463 2.432 2.512 . 0 0 "[ .]" 1
164 1 26 GLU QB 1 27 ASP H 4.000 . 4.000 2.870 2.477 3.343 . 0 0 "[ .]" 1
165 1 27 ASP H 1 28 GLN H 3.200 . 3.200 2.560 2.512 2.581 . 0 0 "[ .]" 1
166 1 28 GLN H 1 28 GLN HA 2.400 . 2.400 2.342 2.341 2.343 . 0 0 "[ .]" 1
167 1 28 GLN H 1 28 GLN QB 2.800 . 2.800 2.927 2.922 2.937 0.137 2 0 "[ .]" 1
168 1 28 GLN H 1 28 GLN QG 4.500 . 4.500 4.035 3.930 4.325 . 0 0 "[ .]" 1
169 1 28 GLN HA 1 28 GLN QB 2.800 . 2.800 2.473 2.454 2.484 . 0 0 "[ .]" 1
170 1 28 GLN HA 1 28 GLN QG 3.600 . 3.600 2.237 2.091 2.471 . 0 0 "[ .]" 1
171 1 28 GLN QE 1 28 GLN QG 3.600 . 3.600 2.322 2.185 2.662 . 0 0 "[ .]" 1
172 1 27 ASP HA 1 28 GLN H 4.000 . 4.000 2.957 2.933 2.979 . 0 0 "[ .]" 1
173 1 27 ASP QB 1 28 GLN H 3.600 . 3.600 3.733 3.721 3.747 0.147 1 0 "[ .]" 1
174 1 28 GLN H 1 29 ARG H 3.200 . 3.200 2.645 2.627 2.653 . 0 0 "[ .]" 1
175 1 29 ARG H 1 29 ARG QB 4.000 . 4.000 2.681 2.616 2.713 . 0 0 "[ .]" 1
176 1 29 ARG H 1 29 ARG QG 4.000 . 4.000 3.539 3.454 3.600 . 0 0 "[ .]" 1
177 1 29 ARG H 1 29 ARG QD 5.000 . 5.000 4.785 4.546 4.924 . 0 0 "[ .]" 1
178 1 29 ARG HA 1 29 ARG QB 2.500 . 2.500 2.479 2.455 2.495 . 0 0 "[ .]" 1
179 1 29 ARG HA 1 29 ARG QG 3.200 . 3.200 2.166 2.096 2.266 . 0 0 "[ .]" 1
180 1 29 ARG QB 1 29 ARG QD 3.200 . 3.200 2.151 2.107 2.274 . 0 0 "[ .]" 1
181 1 29 ARG QB 1 29 ARG HE 5.000 . 5.000 3.270 2.125 3.995 . 0 0 "[ .]" 1
182 1 29 ARG QD 1 29 ARG QG 2.800 . 2.800 2.074 2.041 2.108 . 0 0 "[ .]" 1
183 1 29 ARG HE 1 29 ARG QG 4.000 . 4.000 2.520 2.173 2.762 . 0 0 "[ .]" 1
184 1 28 GLN HA 1 29 ARG H 3.200 . 3.200 3.107 3.084 3.118 . 0 0 "[ .]" 1
185 1 29 ARG H 1 30 SER H 5.000 . 5.000 4.367 4.351 4.393 . 0 0 "[ .]" 1
186 1 30 SER H 1 30 SER HB3 4.000 . 4.000 3.098 2.963 3.222 . 0 0 "[ .]" 1
187 1 30 SER H 1 30 SER HB2 4.000 . 4.000 3.528 3.517 3.536 . 0 0 "[ .]" 1
188 1 29 ARG HA 1 30 SER H 2.800 . 2.800 2.592 2.344 2.751 . 0 0 "[ .]" 1
189 1 29 ARG QB 1 30 SER H 2.800 . 2.800 2.228 1.889 2.772 0.011 2 0 "[ .]" 1
190 1 29 ARG QG 1 30 SER H 4.000 . 4.000 3.479 3.374 3.684 . 0 0 "[ .]" 1
191 1 31 CYS H 1 31 CYS HB3 4.000 . 4.000 3.337 3.249 3.461 . 0 0 "[ .]" 1
192 1 31 CYS HA 1 31 CYS HB3 2.800 . 2.800 2.349 2.342 2.362 . 0 0 "[ .]" 1
193 1 31 CYS HA 1 31 CYS HB2 2.800 . 2.800 2.615 2.596 2.626 . 0 0 "[ .]" 1
194 1 30 SER HA 1 31 CYS H 2.400 . 2.400 2.233 2.202 2.296 . 0 0 "[ .]" 1
195 1 30 SER HB3 1 31 CYS H 5.000 . 5.000 3.879 3.717 3.980 . 0 0 "[ .]" 1
196 1 30 SER HB2 1 31 CYS H 5.000 . 5.000 3.212 2.944 3.373 . 0 0 "[ .]" 1
197 1 32 ILE H 1 32 ILE HB 4.000 . 4.000 2.346 2.341 2.356 . 0 0 "[ .]" 1
198 1 32 ILE H 1 32 ILE QG 4.500 . 4.500 3.134 3.094 3.183 . 0 0 "[ .]" 1
199 1 32 ILE H 1 32 ILE MG 3.600 . 3.600 3.635 3.624 3.644 0.044 4 0 "[ .]" 1
200 1 32 ILE HA 1 32 ILE QG 3.600 . 3.600 2.223 2.212 2.239 . 0 0 "[ .]" 1
201 1 32 ILE HA 1 32 ILE MG 3.200 . 3.200 2.604 2.571 2.635 . 0 0 "[ .]" 1
202 1 32 ILE HA 1 32 ILE MD 4.500 . 4.500 3.734 3.726 3.742 . 0 0 "[ .]" 1
203 1 32 ILE HB 1 32 ILE QG 4.000 . 4.000 2.408 2.396 2.416 . 0 0 "[ .]" 1
204 1 32 ILE HB 1 32 ILE MG 2.400 . 2.400 2.147 2.145 2.149 . 0 0 "[ .]" 1
205 1 32 ILE HB 1 32 ILE MD 4.000 . 4.000 2.163 2.145 2.174 . 0 0 "[ .]" 1
206 1 32 ILE QG 1 32 ILE MG 2.800 . 2.800 2.168 2.142 2.184 . 0 0 "[ .]" 1
207 1 32 ILE MD 1 32 ILE QG 2.400 . 2.400 1.884 1.882 1.886 0.018 2 0 "[ .]" 1
208 1 32 ILE MD 1 32 ILE MG 2.500 . 2.500 2.029 1.987 2.047 . 0 0 "[ .]" 1
209 1 31 CYS HA 1 32 ILE H 2.500 . 2.500 2.298 2.284 2.308 . 0 0 "[ .]" 1
210 1 31 CYS HB3 1 32 ILE H 4.000 . 4.000 3.873 3.834 3.937 . 0 0 "[ .]" 1
211 1 31 CYS HB2 1 32 ILE H 3.600 . 3.600 2.966 2.927 3.017 . 0 0 "[ .]" 1
212 1 33 ALA H 1 33 ALA HA 2.800 . 2.800 2.734 2.729 2.741 . 0 0 "[ .]" 1
213 1 33 ALA H 1 33 ALA MB 2.400 . 2.400 2.148 2.144 2.154 . 0 0 "[ .]" 1
214 1 33 ALA HA 1 33 ALA MB 2.800 . 2.800 2.097 2.093 2.099 . 0 0 "[ .]" 1
215 1 32 ILE HA 1 33 ALA H 2.400 . 2.400 2.164 2.159 2.168 . 0 0 "[ .]" 1
216 1 32 ILE HB 1 33 ALA H 5.000 . 5.000 4.351 4.321 4.374 . 0 0 "[ .]" 1
217 1 32 ILE QG 1 33 ALA H 3.600 . 3.600 3.689 3.678 3.698 0.098 4 0 "[ .]" 1
218 1 32 ILE MG 1 33 ALA H 3.200 . 3.200 2.678 2.593 2.756 . 0 0 "[ .]" 1
219 1 32 ILE MD 1 33 ALA H 5.300 . 5.300 4.940 4.932 4.948 . 0 0 "[ .]" 1
220 1 32 ILE MG 1 33 ALA HA 5.300 . 5.300 4.107 4.081 4.151 . 0 0 "[ .]" 1
221 1 32 ILE MG 1 33 ALA MB 5.000 . 5.000 3.247 3.188 3.288 . 0 0 "[ .]" 1
222 1 33 ALA H 1 34 ARG H 5.000 . 5.000 4.696 4.692 4.703 . 0 0 "[ .]" 1
223 1 34 ARG H 1 34 ARG HA 2.800 . 2.800 2.806 2.804 2.808 0.008 2 0 "[ .]" 1
224 1 34 ARG H 1 34 ARG QB 2.400 . 2.400 2.124 2.031 2.470 0.070 2 0 "[ .]" 1
225 1 34 ARG H 1 34 ARG QG 3.200 . 3.200 3.048 2.044 3.320 0.120 3 0 "[ .]" 1
226 1 34 ARG H 1 34 ARG QD 5.300 . 5.300 4.224 3.434 4.490 . 0 0 "[ .]" 1
227 1 34 ARG HA 1 34 ARG QB 2.800 . 2.800 2.514 2.388 2.547 . 0 0 "[ .]" 1
228 1 34 ARG HA 1 34 ARG QG 3.200 . 3.200 2.138 2.041 2.435 . 0 0 "[ .]" 1
229 1 34 ARG QB 1 34 ARG QG 2.400 . 2.400 2.086 2.079 2.097 . 0 0 "[ .]" 1
230 1 34 ARG QB 1 34 ARG QD 2.800 . 2.800 2.135 2.059 2.364 . 0 0 "[ .]" 1
231 1 34 ARG QD 1 34 ARG QG 2.400 . 2.400 2.062 2.028 2.106 . 0 0 "[ .]" 1
232 1 33 ALA HA 1 34 ARG H 2.400 . 2.400 2.454 2.438 2.465 0.065 4 0 "[ .]" 1
233 1 33 ALA MB 1 34 ARG H 3.200 . 3.200 2.422 2.391 2.466 . 0 0 "[ .]" 1
234 1 34 ARG H 1 35 SER H 3.600 . 3.600 3.350 3.332 3.367 . 0 0 "[ .]" 1
235 1 35 SER H 1 35 SER HA 2.500 . 2.500 2.792 2.780 2.799 0.299 4 0 "[ .]" 1
236 1 35 SER H 1 35 SER QB 2.800 . 2.800 2.371 2.089 2.791 . 0 0 "[ .]" 1
237 1 34 ARG HA 1 35 SER H 4.000 . 4.000 3.574 3.567 3.581 . 0 0 "[ .]" 1
238 1 34 ARG QB 1 35 SER H 2.500 . 2.500 1.905 1.884 1.928 0.016 4 0 "[ .]" 1
239 1 34 ARG QG 1 35 SER H 4.500 . 4.500 3.937 3.926 3.953 . 0 0 "[ .]" 1
240 1 35 SER H 1 36 THR H 2.800 . 2.800 2.861 2.837 2.878 0.078 3 0 "[ .]" 1
241 1 36 THR H 1 36 THR HB 2.500 . 2.500 2.564 2.524 2.588 0.088 5 0 "[ .]" 1
242 1 36 THR H 1 36 THR MG 4.000 . 4.000 3.799 3.791 3.805 . 0 0 "[ .]" 1
243 1 36 THR HA 1 36 THR HB 2.800 . 2.800 3.013 3.011 3.016 0.216 2 0 "[ .]" 1
244 1 36 THR HA 1 36 THR MG 3.200 . 3.200 2.452 2.431 2.460 . 0 0 "[ .]" 1
245 1 36 THR HB 1 36 THR MG 2.800 . 2.800 2.122 2.116 2.125 . 0 0 "[ .]" 1
246 1 35 SER QB 1 36 THR H 4.500 . 4.500 2.754 2.565 3.105 . 0 0 "[ .]" 1
247 1 36 THR H 1 37 CYS H 2.800 . 2.800 2.626 2.530 2.657 . 0 0 "[ .]" 1
248 1 37 CYS H 1 37 CYS HB2 3.600 . 3.600 2.723 2.693 2.749 . 0 0 "[ .]" 1
249 1 37 CYS H 1 37 CYS HB3 3.600 . 3.600 2.442 2.405 2.468 . 0 0 "[ .]" 1
250 1 36 THR HA 1 37 CYS H 4.500 . 4.500 3.448 3.432 3.458 . 0 0 "[ .]" 1
251 1 36 THR HB 1 37 CYS H 4.500 . 4.500 2.843 2.809 2.888 . 0 0 "[ .]" 1
252 1 36 THR MG 1 37 CYS H 4.000 . 4.000 3.618 3.585 3.654 . 0 0 "[ .]" 1
253 1 37 CYS H 1 38 ALA H 5.300 . 5.300 2.875 2.811 2.930 . 0 0 "[ .]" 1
254 1 38 ALA H 1 38 ALA MB 2.500 . 2.500 2.096 2.042 2.126 . 0 0 "[ .]" 1
255 1 38 ALA HA 1 38 ALA MB 2.500 . 2.500 2.128 2.117 2.144 . 0 0 "[ .]" 1
256 1 37 CYS HA 1 38 ALA H 4.000 . 4.000 3.469 3.466 3.475 . 0 0 "[ .]" 1
257 1 37 CYS HB2 1 38 ALA H 3.600 . 3.600 3.327 3.296 3.354 . 0 0 "[ .]" 1
258 1 37 CYS HB3 1 38 ALA H 2.800 . 2.800 1.797 1.758 1.831 0.142 2 0 "[ .]" 1
259 1 38 ALA H 1 39 ALA H 2.800 . 2.800 2.500 2.466 2.562 . 0 0 "[ .]" 1
260 1 39 ALA H 1 39 ALA MB 2.400 . 2.400 2.306 2.281 2.340 . 0 0 "[ .]" 1
261 1 39 ALA HA 1 39 ALA MB 3.200 . 3.200 2.144 2.140 2.148 . 0 0 "[ .]" 1
262 1 38 ALA HA 1 39 ALA H 5.000 . 5.000 3.557 3.453 3.594 . 0 0 "[ .]" 1
263 1 38 ALA MB 1 39 ALA H 3.200 . 3.200 2.645 2.486 2.982 . 0 0 "[ .]" 1
264 1 40 GLN H 1 40 GLN QB 3.200 . 3.200 2.428 2.297 2.764 . 0 0 "[ .]" 1
265 1 40 GLN H 1 40 GLN QG 2.500 . 2.500 2.335 1.875 2.590 0.090 3 0 "[ .]" 1
266 1 40 GLN HA 1 40 GLN QB 2.800 . 2.800 2.406 2.250 2.451 . 0 0 "[ .]" 1
267 1 40 GLN HA 1 40 GLN QG 3.200 . 3.200 2.230 2.066 2.696 . 0 0 "[ .]" 1
268 1 40 GLN HA 1 40 GLN QE 5.000 . 5.000 4.287 4.133 4.453 . 0 0 "[ .]" 1
269 1 40 GLN QB 1 40 GLN QG 2.400 . 2.400 2.084 2.060 2.102 . 0 0 "[ .]" 1
270 1 40 GLN QB 1 40 GLN QE 3.600 . 3.600 2.106 1.893 2.391 0.007 1 0 "[ .]" 1
271 1 40 GLN QE 1 40 GLN QG 3.600 . 3.600 2.627 2.479 2.774 . 0 0 "[ .]" 1
272 1 39 ALA HA 1 40 GLN H 5.000 . 5.000 3.360 2.973 3.495 . 0 0 "[ .]" 1
273 1 39 ALA MB 1 40 GLN H 3.600 . 3.600 3.077 2.849 3.645 0.045 2 0 "[ .]" 1
274 1 40 GLN HA 1 41 PRO QD 3.600 . 3.600 1.958 1.881 2.020 0.019 3 0 "[ .]" 1
275 1 40 GLN QB 1 41 PRO QD 2.800 . 2.800 1.893 1.846 2.009 0.054 4 0 "[ .]" 1
276 1 40 GLN QG 1 41 PRO QD 4.000 . 4.000 3.050 2.843 3.555 . 0 0 "[ .]" 1
277 1 42 ALA H 1 42 ALA MB 2.400 . 2.400 2.145 2.076 2.206 . 0 0 "[ .]" 1
278 1 42 ALA HA 1 42 ALA MB 2.400 . 2.400 2.116 2.112 2.129 . 0 0 "[ .]" 1
279 1 41 PRO HA 1 42 ALA H 2.800 . 2.800 2.489 2.277 2.648 . 0 0 "[ .]" 1
280 1 41 PRO QB 1 42 ALA H 3.200 . 3.200 2.604 2.240 3.205 0.005 2 0 "[ .]" 1
281 1 42 ALA HA 1 43 PRO HA 4.000 . 4.000 2.214 2.174 2.258 . 0 0 "[ .]" 1
282 1 42 ALA MB 1 43 PRO HA 2.500 . 2.500 2.083 1.898 2.292 0.002 4 0 "[ .]" 1
283 1 42 ALA HA 1 44 PHE H 2.500 . 2.500 2.357 2.087 2.545 0.045 2 0 "[ .]" 1
284 1 42 ALA MB 1 44 PHE H 5.000 . 5.000 3.796 3.628 3.922 . 0 0 "[ .]" 1
285 1 44 PHE H 1 44 PHE QB 3.200 . 3.200 2.776 2.706 2.839 . 0 0 "[ .]" 1
286 1 44 PHE H 1 44 PHE QD 3.600 . 3.600 2.769 2.698 2.853 . 0 0 "[ .]" 1
287 1 44 PHE HA 1 44 PHE QB 4.500 . 4.500 2.255 2.240 2.276 . 0 0 "[ .]" 1
288 1 44 PHE QB 1 44 PHE QD 2.800 . 2.800 2.195 2.178 2.224 . 0 0 "[ .]" 1
289 1 43 PRO HA 1 44 PHE H 4.000 . 4.000 3.271 3.186 3.330 . 0 0 "[ .]" 1
290 1 43 PRO QB 1 44 PHE H 4.500 . 4.500 3.755 3.679 3.851 . 0 0 "[ .]" 1
291 1 43 PRO QD 1 44 PHE H 5.300 . 5.300 2.766 2.630 2.974 . 0 0 "[ .]" 1
292 1 43 PRO QG 1 44 PHE H 5.300 . 5.300 3.599 3.426 3.830 . 0 0 "[ .]" 1
293 1 43 PRO QG 1 44 PHE QD 4.500 . 4.500 3.541 3.421 3.687 . 0 0 "[ .]" 1
294 1 43 PRO QG 1 44 PHE QE 5.000 . 5.000 3.302 3.160 3.541 . 0 0 "[ .]" 1
295 1 45 GLY H 1 45 GLY QA 2.500 . 2.500 2.505 2.487 2.520 0.020 3 0 "[ .]" 1
296 1 44 PHE HA 1 45 GLY H 4.500 . 4.500 2.527 2.514 2.551 . 0 0 "[ .]" 1
297 1 44 PHE QB 1 45 GLY H 2.800 . 2.800 2.619 2.501 2.720 . 0 0 "[ .]" 1
298 1 46 ILE H 1 46 ILE HB 2.400 . 2.400 2.327 2.201 2.518 0.118 3 0 "[ .]" 1
299 1 46 ILE H 1 46 ILE QG 3.600 . 3.600 3.434 3.350 3.563 . 0 0 "[ .]" 1
300 1 46 ILE H 1 46 ILE MG 4.000 . 4.000 3.687 3.611 3.800 . 0 0 "[ .]" 1
301 1 46 ILE H 1 46 ILE MD 2.800 . 2.800 2.556 2.342 2.792 . 0 0 "[ .]" 1
302 1 46 ILE HA 1 46 ILE QG 5.000 . 5.000 2.112 2.024 2.192 . 0 0 "[ .]" 1
303 1 46 ILE HA 1 46 ILE MD 3.600 . 3.600 3.295 3.109 3.434 . 0 0 "[ .]" 1
304 1 46 ILE HB 1 46 ILE QG 2.800 . 2.800 2.518 2.470 2.550 . 0 0 "[ .]" 1
305 1 46 ILE HB 1 46 ILE MG 2.500 . 2.500 2.145 2.139 2.150 . 0 0 "[ .]" 1
306 1 46 ILE HB 1 46 ILE MD 2.500 . 2.500 2.008 2.006 2.010 . 0 0 "[ .]" 1
307 1 46 ILE MD 1 46 ILE MG 3.600 . 3.600 2.952 2.765 3.144 . 0 0 "[ .]" 1
308 1 45 GLY QA 1 46 ILE H 2.500 . 2.500 2.228 2.144 2.287 . 0 0 "[ .]" 1
309 1 47 VAL H 1 47 VAL HB 4.000 . 4.000 2.989 2.945 3.051 . 0 0 "[ .]" 1
310 1 47 VAL H 1 47 VAL MG2 2.800 . 2.800 2.395 2.219 2.555 . 0 0 "[ .]" 1
311 1 47 VAL H 1 47 VAL MG1 4.500 . 4.500 3.925 3.871 3.972 . 0 0 "[ .]" 1
312 1 47 VAL HA 1 47 VAL MG2 4.000 . 4.000 2.631 2.601 2.697 . 0 0 "[ .]" 1
313 1 47 VAL HA 1 47 VAL MG1 4.000 . 4.000 2.026 1.989 2.074 . 0 0 "[ .]" 1
314 1 47 VAL HB 1 47 VAL MG2 2.800 . 2.800 2.125 2.113 2.138 . 0 0 "[ .]" 1
315 1 47 VAL HB 1 47 VAL MG1 2.800 . 2.800 2.115 2.106 2.138 . 0 0 "[ .]" 1
316 1 46 ILE HA 1 47 VAL H 2.400 . 2.400 2.221 2.142 2.329 . 0 0 "[ .]" 1
317 1 46 ILE HB 1 47 VAL H 5.300 . 5.300 4.182 3.747 4.461 . 0 0 "[ .]" 1
318 1 46 ILE MG 1 47 VAL H 2.800 . 2.800 2.396 1.848 2.743 0.052 3 0 "[ .]" 1
319 1 48 GLY H 1 48 GLY QA 2.500 . 2.500 2.394 2.344 2.414 . 0 0 "[ .]" 1
320 1 47 VAL HA 1 48 GLY H 3.600 . 3.600 2.536 2.456 2.609 . 0 0 "[ .]" 1
321 1 47 VAL HB 1 48 GLY H 3.200 . 3.200 3.055 2.978 3.203 0.003 5 0 "[ .]" 1
322 1 47 VAL MG2 1 48 GLY H 4.500 . 4.500 4.028 3.956 4.109 . 0 0 "[ .]" 1
323 1 47 VAL MG1 1 48 GLY H 5.000 . 5.000 2.009 1.896 2.225 0.004 3 0 "[ .]" 1
324 1 49 SER H 1 49 SER QB 4.000 . 4.000 2.670 2.261 3.294 . 0 0 "[ .]" 1
325 1 4 GLN HB2 1 15 LEU QD 4.000 . 4.000 2.049 1.889 2.334 0.011 1 0 "[ .]" 1
326 1 4 GLN HB3 1 15 LEU QD 3.600 . 3.600 3.409 3.235 3.682 0.082 2 0 "[ .]" 1
327 1 4 GLN HB2 1 46 ILE MG 4.500 . 4.500 4.047 3.642 4.493 . 0 0 "[ .]" 1
328 1 4 GLN HB3 1 46 ILE MG 3.600 . 3.600 2.628 2.189 3.028 . 0 0 "[ .]" 1
329 1 4 GLN QG 1 46 ILE MG 4.000 . 4.000 3.112 2.646 3.552 . 0 0 "[ .]" 1
330 1 4 GLN QE 1 46 ILE MG 4.000 . 4.000 3.727 3.609 3.847 . 0 0 "[ .]" 1
331 1 4 GLN HA 1 48 GLY QA 4.500 . 4.500 4.529 4.522 4.542 0.042 2 0 "[ .]" 1
332 1 5 GLN QB 1 12 LEU QD 4.500 . 4.500 2.953 1.874 3.876 0.026 5 0 "[ .]" 1
333 1 5 GLN QG 1 12 LEU QD 4.500 . 4.500 3.396 2.002 4.414 . 0 0 "[ .]" 1
334 1 5 GLN QE 1 12 LEU QD 4.000 . 4.000 3.312 2.876 3.806 . 0 0 "[ .]" 1
335 1 5 GLN QG 1 14 PRO HA 5.000 . 5.000 2.272 1.889 2.721 0.011 2 0 "[ .]" 1
336 1 5 GLN HA 1 38 ALA MB 4.500 . 4.500 5.075 4.987 5.147 0.647 1 3 "[+ *-]" 1
337 1 5 GLN H 1 47 VAL H 4.000 . 4.000 2.369 1.940 2.822 . 0 0 "[ .]" 1
338 1 5 GLN H 1 48 GLY QA 5.300 . 5.300 4.286 4.095 4.451 . 0 0 "[ .]" 1
339 1 6 CYS H 1 12 LEU QD 4.500 . 4.500 3.605 2.677 4.364 . 0 0 "[ .]" 1
340 1 6 CYS HA 1 12 LEU QD 5.000 . 5.000 4.629 4.054 5.033 0.033 3 0 "[ .]" 1
341 1 6 CYS HB3 1 12 LEU HA 5.300 . 5.300 5.375 5.341 5.395 0.095 1 0 "[ .]" 1
342 1 6 CYS HB2 1 12 LEU HA 5.300 . 5.300 3.984 3.943 4.078 . 0 0 "[ .]" 1
343 1 6 CYS H 1 13 TYR H 4.000 . 4.000 2.620 2.423 2.735 . 0 0 "[ .]" 1
344 1 6 CYS HB3 1 13 TYR H 4.500 . 4.500 4.320 3.975 4.505 0.005 5 0 "[ .]" 1
345 1 6 CYS HB2 1 13 TYR H 5.300 . 5.300 2.610 2.260 2.811 . 0 0 "[ .]" 1
346 1 6 CYS HB3 1 32 ILE HB 4.000 . 4.000 3.294 3.091 3.495 . 0 0 "[ .]" 1
347 1 6 CYS HB3 1 32 ILE MG 2.800 . 2.800 3.014 2.965 3.076 0.276 5 0 "[ .]" 1
348 1 6 CYS HB2 1 32 ILE MG 4.500 . 4.500 4.073 4.004 4.142 . 0 0 "[ .]" 1
349 1 6 CYS HB3 1 32 ILE MD 3.200 . 3.200 2.448 2.239 2.620 . 0 0 "[ .]" 1
350 1 6 CYS HB2 1 32 ILE MD 4.500 . 4.500 2.847 2.733 2.943 . 0 0 "[ .]" 1
351 1 6 CYS H 1 38 ALA MB 5.300 . 5.300 5.502 5.414 5.625 0.325 2 0 "[ .]" 1
352 1 6 CYS HA 1 46 ILE HA 3.600 . 3.600 3.164 2.399 3.710 0.110 1 0 "[ .]" 1
353 1 6 CYS HA 1 47 VAL H 4.000 . 4.000 3.925 3.717 4.048 0.048 5 0 "[ .]" 1
354 1 7 ASN QD 1 10 GLY H 4.000 . 4.000 3.150 2.167 3.934 . 0 0 "[ .]" 1
355 1 7 ASN H 1 12 LEU QD 5.000 . 5.000 3.790 3.279 4.177 . 0 0 "[ .]" 1
356 1 7 ASN HA 1 12 LEU HA 3.600 . 3.600 3.027 2.883 3.166 . 0 0 "[ .]" 1
357 1 7 ASN HA 1 12 LEU QD 2.500 . 2.500 1.972 1.851 2.164 0.049 1 0 "[ .]" 1
358 1 7 ASN HB2 1 12 LEU HA 5.300 . 5.300 5.212 5.044 5.317 0.017 3 0 "[ .]" 1
359 1 7 ASN HB2 1 12 LEU QD 3.200 . 3.200 3.137 2.992 3.249 0.049 5 0 "[ .]" 1
360 1 7 ASN HB3 1 12 LEU QD 5.000 . 5.000 4.191 4.009 4.303 . 0 0 "[ .]" 1
361 1 7 ASN QD 1 12 LEU QD 4.500 . 4.500 3.211 2.633 4.091 . 0 0 "[ .]" 1
362 1 7 ASN H 1 45 GLY H 4.500 . 4.500 2.773 2.175 2.943 . 0 0 "[ .]" 1
363 1 7 ASN HB2 1 45 GLY H 4.500 . 4.500 4.130 3.663 4.436 . 0 0 "[ .]" 1
364 1 7 ASN HB3 1 45 GLY H 3.600 . 3.600 2.510 2.042 2.718 . 0 0 "[ .]" 1
365 1 7 ASN H 1 46 ILE HA 4.000 . 4.000 3.431 2.471 4.067 0.067 5 0 "[ .]" 1
366 1 7 ASN H 1 47 VAL H 4.500 . 4.500 3.922 3.687 4.503 0.003 5 0 "[ .]" 1
367 1 7 ASN H 1 47 VAL MG2 3.600 . 3.600 2.273 1.834 2.609 0.066 4 0 "[ .]" 1
368 1 7 ASN HB2 1 47 VAL MG2 3.200 . 3.200 1.931 1.852 2.144 0.048 5 0 "[ .]" 1
369 1 7 ASN HB2 1 47 VAL MG1 4.000 . 4.000 3.164 2.670 3.583 . 0 0 "[ .]" 1
370 1 7 ASN HB3 1 47 VAL MG2 4.500 . 4.500 2.958 2.851 3.113 . 0 0 "[ .]" 1
371 1 7 ASN HB3 1 47 VAL MG1 5.000 . 5.000 4.666 4.233 5.036 0.036 3 0 "[ .]" 1
372 1 8 TRP HD1 1 9 TYR QD 3.200 . 3.200 3.185 3.140 3.214 0.014 5 0 "[ .]" 1
373 1 8 TRP HE1 1 9 TYR QD 4.000 . 4.000 3.603 3.502 3.679 . 0 0 "[ .]" 1
374 1 8 TRP HE1 1 9 TYR QE 5.300 . 5.300 2.570 2.185 2.936 . 0 0 "[ .]" 1
375 1 8 TRP HZ2 1 9 TYR QD 5.000 . 5.000 5.012 5.001 5.029 0.029 5 0 "[ .]" 1
376 1 8 TRP HZ2 1 9 TYR QE 4.000 . 4.000 2.823 2.759 2.905 . 0 0 "[ .]" 1
377 1 8 TRP HZ3 1 9 TYR QE 5.000 . 5.000 4.555 4.429 4.670 . 0 0 "[ .]" 1
378 1 8 TRP HH2 1 9 TYR QE 4.000 . 4.000 4.070 4.012 4.107 0.107 5 0 "[ .]" 1
379 1 8 TRP HA 1 10 GLY H 5.300 . 5.300 4.049 3.967 4.183 . 0 0 "[ .]" 1
380 1 8 TRP H 1 11 THR H 4.000 . 4.000 3.392 2.594 4.181 0.181 2 0 "[ .]" 1
381 1 8 TRP HB2 1 13 TYR QD 4.500 . 4.500 2.112 1.880 2.483 0.020 4 0 "[ .]" 1
382 1 8 TRP HB2 1 13 TYR QE 4.000 . 4.000 3.463 2.899 3.774 . 0 0 "[ .]" 1
383 1 8 TRP HB3 1 13 TYR QD 4.500 . 4.500 3.017 2.809 3.150 . 0 0 "[ .]" 1
384 1 8 TRP HB3 1 13 TYR QE 3.200 . 3.200 2.988 2.611 3.221 0.021 5 0 "[ .]" 1
385 1 8 TRP HZ2 1 23 TRP HE1 4.500 . 4.500 2.616 2.539 2.716 . 0 0 "[ .]" 1
386 1 8 TRP HE3 1 32 ILE MG 4.000 . 4.000 3.721 3.661 3.824 . 0 0 "[ .]" 1
387 1 8 TRP HE3 1 32 ILE MD 3.200 . 3.200 2.937 2.850 2.982 . 0 0 "[ .]" 1
388 1 8 TRP HZ3 1 32 ILE MG 4.500 . 4.500 2.946 2.911 3.029 . 0 0 "[ .]" 1
389 1 8 TRP HZ3 1 32 ILE MD 5.000 . 5.000 3.358 3.292 3.432 . 0 0 "[ .]" 1
390 1 8 TRP HE3 1 36 THR MG 5.000 . 5.000 4.801 4.711 4.842 . 0 0 "[ .]" 1
391 1 8 TRP HZ2 1 36 THR MG 5.000 . 5.000 3.377 3.288 3.487 . 0 0 "[ .]" 1
392 1 8 TRP HZ3 1 36 THR MG 2.800 . 2.800 3.023 2.945 3.105 0.305 1 0 "[ .]" 1
393 1 8 TRP HH2 1 36 THR MG 2.800 . 2.800 1.907 1.880 1.930 0.020 1 0 "[ .]" 1
394 1 8 TRP HE3 1 37 CYS HA 3.600 . 3.600 3.778 3.735 3.834 0.234 4 0 "[ .]" 1
395 1 8 TRP HZ3 1 37 CYS HA 2.800 . 2.800 2.995 2.958 3.055 0.255 2 0 "[ .]" 1
396 1 8 TRP HA 1 40 GLN QE 3.200 . 3.200 2.685 1.879 3.106 0.021 2 0 "[ .]" 1
397 1 8 TRP HE3 1 40 GLN QB 5.300 . 5.300 4.310 4.212 4.520 . 0 0 "[ .]" 1
398 1 8 TRP HE3 1 40 GLN QG 5.000 . 5.000 4.067 3.586 4.582 . 0 0 "[ .]" 1
399 1 8 TRP HZ3 1 40 GLN QB 5.000 . 5.000 3.462 3.212 3.801 . 0 0 "[ .]" 1
400 1 8 TRP HZ3 1 40 GLN QG 4.000 . 4.000 2.225 1.896 2.544 0.004 5 0 "[ .]" 1
401 1 8 TRP HH2 1 40 GLN QG 4.500 . 4.500 3.368 3.100 3.789 . 0 0 "[ .]" 1
402 1 8 TRP HA 1 45 GLY H 4.000 . 4.000 4.285 4.176 4.349 0.349 1 0 "[ .]" 1
403 1 8 TRP HE3 1 45 GLY H 4.000 . 4.000 4.138 4.110 4.160 0.160 5 0 "[ .]" 1
404 1 8 TRP HZ3 1 45 GLY H 5.000 . 5.000 4.868 4.762 4.997 . 0 0 "[ .]" 1
405 1 9 TYR QE 1 40 GLN QB 4.500 . 4.500 3.963 3.544 4.113 . 0 0 "[ .]" 1
406 1 9 TYR QE 1 40 GLN QG 4.500 . 4.500 4.478 4.244 4.567 0.067 4 0 "[ .]" 1
407 1 9 TYR QE 1 41 PRO QD 3.600 . 3.600 3.691 3.632 3.744 0.144 1 0 "[ .]" 1
408 1 9 TYR H 1 44 PHE HA 4.500 . 4.500 3.208 3.111 3.349 . 0 0 "[ .]" 1
409 1 9 TYR H 1 44 PHE QB 4.000 . 4.000 2.757 2.655 2.869 . 0 0 "[ .]" 1
410 1 9 TYR H 1 44 PHE QD 4.500 . 4.500 2.227 2.093 2.507 . 0 0 "[ .]" 1
411 1 9 TYR H 1 44 PHE QE 3.600 . 3.600 3.831 3.790 3.902 0.302 3 0 "[ .]" 1
412 1 9 TYR HA 1 44 PHE HA 4.000 . 4.000 4.049 3.866 4.146 0.146 5 0 "[ .]" 1
413 1 9 TYR HA 1 44 PHE QD 5.000 . 5.000 1.868 1.844 1.930 0.056 1 0 "[ .]" 1
414 1 9 TYR HA 1 44 PHE QE 5.000 . 5.000 1.834 1.822 1.868 0.078 4 0 "[ .]" 1
415 1 9 TYR HB2 1 44 PHE QE 4.000 . 4.000 4.108 4.061 4.160 0.160 1 0 "[ .]" 1
416 1 9 TYR QD 1 44 PHE QD 4.500 . 4.500 3.087 2.726 3.379 . 0 0 "[ .]" 1
417 1 9 TYR QD 1 44 PHE QE 3.600 . 3.600 2.581 2.426 2.743 . 0 0 "[ .]" 1
418 1 9 TYR QD 1 44 PHE HZ 4.500 . 4.500 2.957 2.592 3.437 . 0 0 "[ .]" 1
419 1 9 TYR QE 1 44 PHE QD 5.000 . 5.000 3.580 3.275 3.807 . 0 0 "[ .]" 1
420 1 10 GLY H 1 44 PHE QD 3.600 . 3.600 3.507 3.404 3.658 0.058 2 0 "[ .]" 1
421 1 11 THR H 1 13 TYR QE 5.000 . 5.000 4.922 4.584 5.030 0.030 4 0 "[ .]" 1
422 1 11 THR HB 1 13 TYR QE 3.200 . 3.200 2.107 1.881 2.550 0.019 3 0 "[ .]" 1
423 1 11 THR MG 1 13 TYR QD 4.000 . 4.000 3.534 3.339 3.937 . 0 0 "[ .]" 1
424 1 11 THR MG 1 13 TYR QE 3.200 . 3.200 2.343 1.892 3.046 0.008 3 0 "[ .]" 1
425 1 12 LEU QD 1 47 VAL H 5.300 . 5.300 4.224 3.575 4.746 . 0 0 "[ .]" 1
426 1 13 TYR QE 1 23 TRP HZ3 4.000 . 4.000 3.830 3.450 4.031 0.031 1 0 "[ .]" 1
427 1 13 TYR QE 1 30 SER HB3 4.500 . 4.500 4.396 4.143 4.506 0.006 4 0 "[ .]" 1
428 1 13 TYR QE 1 30 SER HB2 4.000 . 4.000 3.725 3.568 3.910 . 0 0 "[ .]" 1
429 1 13 TYR HB2 1 31 CYS HA 5.300 . 5.300 4.921 4.672 5.302 0.002 5 0 "[ .]" 1
430 1 13 TYR HB3 1 31 CYS HA 5.000 . 5.000 3.292 3.119 3.622 . 0 0 "[ .]" 1
431 1 13 TYR HB3 1 32 ILE QG 5.300 . 5.300 3.344 3.270 3.483 . 0 0 "[ .]" 1
432 1 13 TYR HB2 1 32 ILE MG 5.000 . 5.000 4.485 4.397 4.577 . 0 0 "[ .]" 1
433 1 13 TYR HB3 1 32 ILE MG 5.000 . 5.000 4.860 4.745 4.960 . 0 0 "[ .]" 1
434 1 13 TYR HB2 1 32 ILE MD 4.000 . 4.000 2.617 2.476 2.805 . 0 0 "[ .]" 1
435 1 13 TYR HB3 1 32 ILE MD 5.000 . 5.000 3.216 3.119 3.284 . 0 0 "[ .]" 1
436 1 13 TYR QD 1 32 ILE QG 4.500 . 4.500 3.883 3.553 4.062 . 0 0 "[ .]" 1
437 1 13 TYR QD 1 32 ILE MD 3.600 . 3.600 3.024 2.766 3.369 . 0 0 "[ .]" 1
438 1 13 TYR QE 1 32 ILE MD 5.000 . 5.000 4.047 3.856 4.205 . 0 0 "[ .]" 1
439 1 14 PRO QB 1 31 CYS HA 5.000 . 5.000 3.798 3.684 3.840 . 0 0 "[ .]" 1
440 1 14 PRO QB 1 31 CYS HB3 5.000 . 5.000 3.223 3.143 3.267 . 0 0 "[ .]" 1
441 1 14 PRO QB 1 31 CYS HB2 5.000 . 5.000 4.169 4.106 4.230 . 0 0 "[ .]" 1
442 1 14 PRO QG 1 31 CYS HA 4.000 . 4.000 2.640 2.578 2.683 . 0 0 "[ .]" 1
443 1 14 PRO QG 1 31 CYS HB3 4.500 . 4.500 2.762 2.658 2.938 . 0 0 "[ .]" 1
444 1 14 PRO QD 1 31 CYS HA 4.500 . 4.500 2.793 2.701 2.977 . 0 0 "[ .]" 1
445 1 15 LEU QD 1 21 ASN H 5.300 . 5.300 5.679 5.660 5.711 0.411 5 0 "[ .]" 1
446 1 15 LEU HA 1 32 ILE HB 5.000 . 5.000 3.481 3.424 3.526 . 0 0 "[ .]" 1
447 1 15 LEU HA 1 32 ILE MG 5.000 . 5.000 3.961 3.928 3.999 . 0 0 "[ .]" 1
448 1 15 LEU QD 1 32 ILE MG 3.200 . 3.200 3.319 3.278 3.334 0.134 1 0 "[ .]" 1
449 1 15 LEU HG 1 34 ARG HA 5.000 . 5.000 3.911 3.882 3.943 . 0 0 "[ .]" 1
450 1 15 LEU QD 1 34 ARG H 4.000 . 4.000 2.314 2.286 2.326 . 0 0 "[ .]" 1
451 1 15 LEU QD 1 34 ARG HA 2.400 . 2.400 1.643 1.609 1.656 0.291 2 0 "[ .]" 1
452 1 15 LEU QD 1 34 ARG QB 5.000 . 5.000 2.731 2.670 2.761 . 0 0 "[ .]" 1
453 1 15 LEU QD 1 34 ARG QG 5.000 . 5.000 1.749 1.724 1.762 0.176 3 0 "[ .]" 1
454 1 15 LEU QD 1 34 ARG QD 4.500 . 4.500 3.284 3.072 3.393 . 0 0 "[ .]" 1
455 1 15 LEU HA 1 37 CYS HB2 5.300 . 5.300 3.189 3.106 3.271 . 0 0 "[ .]" 1
456 1 15 LEU HG 1 37 CYS HB2 5.000 . 5.000 4.928 4.844 5.043 0.043 2 0 "[ .]" 1
457 1 15 LEU HG 1 37 CYS HB3 5.000 . 5.000 5.124 5.062 5.180 0.180 4 0 "[ .]" 1
458 1 15 LEU QD 1 37 CYS HB2 2.400 . 2.400 2.244 2.144 2.352 . 0 0 "[ .]" 1
459 1 15 LEU QD 1 37 CYS HB3 4.000 . 4.000 2.467 2.406 2.540 . 0 0 "[ .]" 1
460 1 16 CYS QB 1 19 THR H 2.800 . 2.800 2.669 2.615 2.705 . 0 0 "[ .]" 1
461 1 16 CYS HA 1 31 CYS HB3 4.000 . 4.000 3.749 3.674 3.820 . 0 0 "[ .]" 1
462 1 16 CYS HA 1 31 CYS HB2 4.000 . 4.000 2.736 2.685 2.772 . 0 0 "[ .]" 1
463 1 16 CYS QB 1 32 ILE HA 3.600 . 3.600 3.628 3.615 3.650 0.050 2 0 "[ .]" 1
464 1 16 CYS H 1 33 ALA MB 5.300 . 5.300 4.625 4.609 4.673 . 0 0 "[ .]" 1
465 1 16 CYS QB 1 33 ALA HA 3.600 . 3.600 2.869 2.849 2.900 . 0 0 "[ .]" 1
466 1 16 CYS QB 1 33 ALA MB 3.600 . 3.600 3.813 3.793 3.841 0.241 1 0 "[ .]" 1
467 1 16 CYS H 1 34 ARG H 5.000 . 5.000 4.786 4.722 4.858 . 0 0 "[ .]" 1
468 1 17 VAL H 1 19 THR H 4.500 . 4.500 3.845 3.785 3.901 . 0 0 "[ .]" 1
469 1 17 VAL MG2 1 34 ARG HA 3.200 . 3.200 3.420 3.409 3.435 0.235 2 0 "[ .]" 1
470 1 17 VAL MG2 1 34 ARG QB 5.000 . 5.000 3.415 3.308 3.543 . 0 0 "[ .]" 1
471 1 17 VAL MG2 1 34 ARG QD 5.000 . 5.000 3.002 2.725 3.509 . 0 0 "[ .]" 1
472 1 18 THR HA 1 21 ASN H 5.300 . 5.300 5.259 5.254 5.265 . 0 0 "[ .]" 1
473 1 18 THR HA 1 21 ASN QB 5.300 . 5.300 5.657 5.653 5.663 0.363 4 0 "[ .]" 1
474 1 19 THR MG 1 21 ASN H 3.200 . 3.200 3.267 3.260 3.272 0.072 2 0 "[ .]" 1
475 1 19 THR MG 1 21 ASN QB 5.000 . 5.000 3.561 3.534 3.602 . 0 0 "[ .]" 1
476 1 19 THR MG 1 24 GLY QA 4.000 . 4.000 1.838 1.829 1.849 0.071 2 0 "[ .]" 1
477 1 20 THR H 1 33 ALA MB 4.500 . 4.500 3.870 3.868 3.874 . 0 0 "[ .]" 1
478 1 20 THR HA 1 33 ALA HA 5.000 . 5.000 1.827 1.813 1.834 0.087 2 0 "[ .]" 1
479 1 20 THR HA 1 33 ALA MB 4.000 . 4.000 1.922 1.919 1.930 . 0 0 "[ .]" 1
480 1 21 ASN H 1 33 ALA MB 4.000 . 4.000 3.307 3.285 3.318 . 0 0 "[ .]" 1
481 1 21 ASN QB 1 33 ALA MB 5.000 . 5.000 4.395 4.376 4.405 . 0 0 "[ .]" 1
482 1 22 GLY H 1 33 ALA MB 3.200 . 3.200 1.814 1.798 1.823 0.102 2 0 "[ .]" 1
483 1 22 GLY QA 1 33 ALA MB 5.300 . 5.300 2.889 2.849 2.919 . 0 0 "[ .]" 1
484 1 22 GLY H 1 36 THR HB 4.500 . 4.500 4.573 4.558 4.583 0.083 3 0 "[ .]" 1
485 1 22 GLY QA 1 36 THR MG 4.000 . 4.000 4.053 4.026 4.076 0.076 2 0 "[ .]" 1
486 1 23 TRP HE3 1 24 GLY H 4.500 . 4.500 3.440 3.330 3.596 . 0 0 "[ .]" 1
487 1 23 TRP HZ3 1 30 SER HB3 5.000 . 5.000 3.873 3.764 4.025 . 0 0 "[ .]" 1
488 1 23 TRP HZ3 1 30 SER HB2 4.500 . 4.500 2.400 2.253 2.586 . 0 0 "[ .]" 1
489 1 23 TRP HA 1 32 ILE HA 4.000 . 4.000 2.782 2.743 2.801 . 0 0 "[ .]" 1
490 1 23 TRP HA 1 32 ILE MG 5.300 . 5.300 3.976 3.895 4.058 . 0 0 "[ .]" 1
491 1 23 TRP HE3 1 32 ILE MG 5.000 . 5.000 5.124 5.078 5.159 0.159 3 0 "[ .]" 1
492 1 23 TRP HZ3 1 32 ILE MD 5.300 . 5.300 3.460 3.317 3.541 . 0 0 "[ .]" 1
493 1 23 TRP HZ3 1 32 ILE MG 5.300 . 5.300 5.297 5.258 5.321 0.021 3 0 "[ .]" 1
494 1 23 TRP HD1 1 32 ILE MG 4.500 . 4.500 4.585 4.550 4.624 0.124 3 0 "[ .]" 1
495 1 23 TRP HA 1 33 ALA H 4.500 . 4.500 2.497 2.480 2.533 . 0 0 "[ .]" 1
496 1 24 GLY H 1 31 CYS H 4.000 . 4.000 3.799 3.662 3.916 . 0 0 "[ .]" 1
497 1 24 GLY H 1 33 ALA HA 5.000 . 5.000 5.025 5.017 5.029 0.029 2 0 "[ .]" 1
498 1 25 TRP HE3 1 26 GLU H 5.000 . 5.000 4.875 4.744 5.007 0.007 4 0 "[ .]" 1
499 1 25 TRP HD1 1 28 GLN HA 4.500 . 4.500 4.505 4.501 4.508 0.008 5 0 "[ .]" 1
500 1 25 TRP HE1 1 28 GLN H 5.000 . 5.000 3.984 3.714 4.205 . 0 0 "[ .]" 1
501 1 25 TRP HE1 1 28 GLN HA 4.000 . 4.000 2.883 2.660 3.062 . 0 0 "[ .]" 1
502 1 25 TRP HE1 1 28 GLN QG 4.500 . 4.500 4.188 4.062 4.282 . 0 0 "[ .]" 1
503 1 25 TRP HA 1 30 SER HA 3.600 . 3.600 2.313 2.259 2.389 . 0 0 "[ .]" 1
504 1 25 TRP HD1 1 30 SER HA 5.000 . 5.000 5.040 5.031 5.049 0.049 4 0 "[ .]" 1
505 1 25 TRP HE3 1 30 SER H 4.500 . 4.500 4.495 4.470 4.505 0.005 4 0 "[ .]" 1
506 1 25 TRP HE3 1 30 SER HA 2.800 . 2.800 2.456 2.350 2.591 . 0 0 "[ .]" 1
507 1 25 TRP HE3 1 30 SER HB3 4.500 . 4.500 2.428 2.244 2.632 . 0 0 "[ .]" 1
508 1 25 TRP HE3 1 30 SER HB2 5.000 . 5.000 3.700 3.549 3.864 . 0 0 "[ .]" 1
509 1 25 TRP HZ3 1 30 SER HA 5.300 . 5.300 3.550 3.505 3.590 . 0 0 "[ .]" 1
510 1 25 TRP HA 1 31 CYS H 5.000 . 5.000 2.115 1.971 2.307 . 0 0 "[ .]" 1
511 1 26 GLU H 1 29 ARG H 3.600 . 3.600 3.400 3.279 3.524 . 0 0 "[ .]" 1
512 1 26 GLU H 1 30 SER HA 4.500 . 4.500 3.225 3.129 3.315 . 0 0 "[ .]" 1
513 1 27 ASP H 1 29 ARG H 5.300 . 5.300 4.056 4.038 4.084 . 0 0 "[ .]" 1
514 1 32 ILE QG 1 36 THR HB 4.500 . 4.500 4.615 4.597 4.639 0.139 5 0 "[ .]" 1
515 1 32 ILE MG 1 36 THR MG 3.600 . 3.600 1.902 1.880 1.919 0.020 1 0 "[ .]" 1
516 1 32 ILE MG 1 36 THR HB 3.600 . 3.600 2.450 2.400 2.490 . 0 0 "[ .]" 1
517 1 32 ILE MD 1 36 THR HB 5.000 . 5.000 5.032 5.023 5.035 0.035 1 0 "[ .]" 1
518 1 32 ILE MD 1 36 THR MG 3.600 . 3.600 3.287 3.240 3.326 . 0 0 "[ .]" 1
519 1 32 ILE HB 1 37 CYS HB2 4.000 . 4.000 3.125 3.010 3.232 . 0 0 "[ .]" 1
520 1 32 ILE MG 1 37 CYS H 5.000 . 5.000 2.556 2.464 2.625 . 0 0 "[ .]" 1
521 1 32 ILE MG 1 37 CYS HA 4.000 . 4.000 1.740 1.699 1.799 0.201 5 0 "[ .]" 1
522 1 32 ILE MG 1 37 CYS HB2 4.500 . 4.500 1.939 1.863 2.020 0.037 3 0 "[ .]" 1
523 1 32 ILE MG 1 37 CYS HB3 4.500 . 4.500 3.179 3.139 3.220 . 0 0 "[ .]" 1
524 1 33 ALA MB 1 35 SER H 3.600 . 3.600 3.653 3.636 3.671 0.071 1 0 "[ .]" 1
525 1 33 ALA H 1 36 THR HB 5.000 . 5.000 3.192 3.165 3.227 . 0 0 "[ .]" 1
526 1 33 ALA MB 1 36 THR H 3.600 . 3.600 2.862 2.810 2.917 . 0 0 "[ .]" 1
527 1 33 ALA MB 1 36 THR HB 3.600 . 3.600 2.158 2.123 2.224 . 0 0 "[ .]" 1
528 1 34 ARG HA 1 37 CYS HB2 3.200 . 3.200 3.497 3.448 3.570 0.370 2 0 "[ .]" 1
529 1 34 ARG HA 1 37 CYS HB3 3.600 . 3.600 2.686 2.587 2.761 . 0 0 "[ .]" 1
530 1 35 SER HA 1 38 ALA H 5.000 . 5.000 3.553 3.479 3.662 . 0 0 "[ .]" 1
531 1 35 SER HA 1 38 ALA MB 3.200 . 3.200 3.635 3.566 3.701 0.501 1 1 "[+ .]" 1
532 1 36 THR H 1 38 ALA H 5.000 . 5.000 4.976 4.884 5.010 0.010 1 0 "[ .]" 1
533 1 37 CYS HB2 1 46 ILE QG 5.300 . 5.300 5.648 5.595 5.718 0.418 5 0 "[ .]" 1
534 1 37 CYS HB3 1 46 ILE QG 4.500 . 4.500 4.478 4.381 4.577 0.077 2 0 "[ .]" 1
535 1 38 ALA H 1 40 GLN H 5.300 . 5.300 4.193 4.008 4.682 . 0 0 "[ .]" 1
536 1 38 ALA MB 1 46 ILE H 5.300 . 5.300 3.071 1.901 4.785 . 0 0 "[ .]" 1
537 1 38 ALA HA 1 46 ILE H 5.000 . 5.000 3.436 2.929 4.129 . 0 0 "[ .]" 1
538 1 40 GLN H 1 45 GLY H 5.000 . 5.000 4.850 4.215 5.032 0.032 4 0 "[ .]" 1
539 1 41 PRO QD 1 44 PHE QB 5.300 . 5.300 2.713 2.301 3.054 . 0 0 "[ .]" 1
540 1 41 PRO QD 1 44 PHE QD 4.000 . 4.000 1.929 1.851 2.088 0.049 1 0 "[ .]" 1
541 1 44 PHE QD 1 45 GLY H 5.000 . 5.000 4.384 4.261 4.493 . 0 0 "[ .]" 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 36
_Distance_constraint_stats_list.Viol_count 33
_Distance_constraint_stats_list.Viol_total 11.493
_Distance_constraint_stats_list.Viol_max 0.194
_Distance_constraint_stats_list.Viol_rms 0.0375
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0128
_Distance_constraint_stats_list.Viol_average_violations_only 0.0697
_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 GLN 1.025 0.185 5 0 "[ .]"
1 5 GLN 0.579 0.120 5 0 "[ .]"
1 6 CYS 0.142 0.054 1 0 "[ .]"
1 7 ASN 0.464 0.194 5 0 "[ .]"
1 8 TRP 0.006 0.006 3 0 "[ .]"
1 11 THR 0.006 0.006 3 0 "[ .]"
1 13 TYR 0.142 0.054 1 0 "[ .]"
1 14 PRO 0.000 0.000 . 0 "[ .]"
1 15 LEU 1.025 0.185 5 0 "[ .]"
1 16 CYS 0.000 0.000 . 0 "[ .]"
1 22 GLY 0.082 0.027 5 0 "[ .]"
1 24 GLY 0.000 0.000 . 0 "[ .]"
1 26 GLU 0.000 0.000 . 0 "[ .]"
1 29 ARG 0.000 0.000 . 0 "[ .]"
1 31 CYS 0.000 0.000 . 0 "[ .]"
1 32 ILE 0.000 0.000 . 0 "[ .]"
1 33 ALA 0.082 0.027 5 0 "[ .]"
1 34 ARG 0.000 0.000 . 0 "[ .]"
1 37 CYS 0.000 0.000 . 0 "[ .]"
1 38 ALA 0.000 0.000 . 0 "[ .]"
1 45 GLY 0.464 0.194 5 0 "[ .]"
1 47 VAL 0.579 0.120 5 0 "[ .]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 5 GLN H 1 47 VAL O 2.300 . 2.500 2.599 2.565 2.620 0.120 5 0 "[ .]" 2
2 1 5 GLN N 1 47 VAL O 3.300 2.500 3.500 3.161 3.095 3.201 . 0 0 "[ .]" 2
3 1 6 CYS H 1 13 TYR O 2.300 . 2.500 2.061 2.031 2.094 . 0 0 "[ .]" 2
4 1 6 CYS N 1 13 TYR O 3.300 2.500 3.500 2.910 2.821 2.973 . 0 0 "[ .]" 2
5 1 7 ASN H 1 45 GLY O 2.300 . 2.500 1.962 1.799 2.088 0.001 5 0 "[ .]" 2
6 1 7 ASN N 1 45 GLY O 3.300 2.500 3.500 2.853 2.543 3.013 . 0 0 "[ .]" 2
7 1 8 TRP H 1 11 THR O 2.300 . 2.500 2.065 2.041 2.102 . 0 0 "[ .]" 2
8 1 8 TRP N 1 11 THR O 3.300 2.500 3.500 2.763 2.696 2.833 . 0 0 "[ .]" 2
9 1 8 TRP O 1 11 THR H 2.300 . 2.500 2.046 1.935 2.094 . 0 0 "[ .]" 2
10 1 8 TRP O 1 11 THR N 3.300 2.500 3.500 2.648 2.494 2.794 0.006 3 0 "[ .]" 2
11 1 6 CYS O 1 13 TYR H 2.300 . 2.500 2.528 2.518 2.554 0.054 1 0 "[ .]" 2
12 1 6 CYS O 1 13 TYR N 3.300 2.500 3.500 3.306 3.207 3.400 . 0 0 "[ .]" 2
13 1 4 GLN O 1 15 LEU H 2.300 . 2.500 2.672 2.659 2.685 0.185 5 0 "[ .]" 2
14 1 4 GLN O 1 15 LEU N 3.300 2.500 3.500 3.533 3.518 3.552 0.052 1 0 "[ .]" 2
15 1 16 CYS H 1 32 ILE O 2.300 . 2.500 1.991 1.967 2.014 . 0 0 "[ .]" 2
16 1 16 CYS N 1 32 ILE O 3.300 2.500 3.500 2.906 2.883 2.919 . 0 0 "[ .]" 2
17 1 24 GLY H 1 31 CYS O 2.300 . 2.500 2.088 2.076 2.096 . 0 0 "[ .]" 2
18 1 24 GLY N 1 31 CYS O 3.300 2.500 3.500 3.025 2.997 3.043 . 0 0 "[ .]" 2
19 1 26 GLU H 1 29 ARG O 2.300 . 2.500 2.146 2.102 2.241 . 0 0 "[ .]" 2
20 1 26 GLU N 1 29 ARG O 3.300 2.500 3.500 2.964 2.884 3.078 . 0 0 "[ .]" 2
21 1 26 GLU O 1 29 ARG H 2.300 . 2.500 2.131 2.103 2.240 . 0 0 "[ .]" 2
22 1 26 GLU O 1 29 ARG N 3.300 2.500 3.500 3.032 2.994 3.145 . 0 0 "[ .]" 2
23 1 24 GLY O 1 31 CYS H 2.300 . 2.500 2.109 2.100 2.130 . 0 0 "[ .]" 2
24 1 24 GLY O 1 31 CYS N 3.300 2.500 3.500 3.015 2.963 3.065 . 0 0 "[ .]" 2
25 1 14 PRO O 1 32 ILE H 2.300 . 2.500 2.073 2.066 2.085 . 0 0 "[ .]" 2
26 1 14 PRO O 1 32 ILE N 3.300 2.500 3.500 2.919 2.905 2.937 . 0 0 "[ .]" 2
27 1 22 GLY O 1 33 ALA H 2.300 . 2.500 2.515 2.493 2.527 0.027 5 0 "[ .]" 2
28 1 22 GLY O 1 33 ALA N 3.300 2.500 3.500 3.163 3.151 3.174 . 0 0 "[ .]" 2
29 1 33 ALA O 1 37 CYS H 2.300 . 2.500 2.063 2.040 2.102 . 0 0 "[ .]" 2
30 1 33 ALA O 1 37 CYS N 3.300 2.500 3.500 2.682 2.665 2.713 . 0 0 "[ .]" 2
31 1 34 ARG O 1 38 ALA H 2.300 . 2.500 1.968 1.879 2.039 . 0 0 "[ .]" 2
32 1 34 ARG O 1 38 ALA N 3.300 2.500 3.500 2.802 2.675 2.894 . 0 0 "[ .]" 2
33 1 7 ASN O 1 45 GLY H 2.300 . 2.500 2.592 2.513 2.694 0.194 5 0 "[ .]" 2
34 1 7 ASN O 1 45 GLY N 3.300 2.500 3.500 3.367 3.287 3.450 . 0 0 "[ .]" 2
35 1 5 GLN O 1 47 VAL H 2.300 . 2.500 2.401 2.254 2.552 0.052 2 0 "[ .]" 2
36 1 5 GLN O 1 47 VAL N 3.300 2.500 3.500 3.220 3.057 3.391 . 0 0 "[ .]" 2
stop_
save_
Contact the webmaster for help, if required. Sunday, May 12, 2024 3:27:58 AM GMT (wattos1)