NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
627252 |
5ydx   |
36114 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5ydx
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 533
_Distance_constraint_stats_list.Viol_count 1313
_Distance_constraint_stats_list.Viol_total 2243.645
_Distance_constraint_stats_list.Viol_max 0.609
_Distance_constraint_stats_list.Viol_rms 0.0397
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0105
_Distance_constraint_stats_list.Viol_average_violations_only 0.0854
_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 PHE 0.097 0.053 11 0 "[ . 1 . 2]"
1 3 GLU 0.731 0.116 5 0 "[ . 1 . 2]"
1 4 ILE 1.033 0.116 5 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ASP 5.747 0.282 10 0 "[ . 1 . 2]"
1 7 ASP 7.629 0.282 10 0 "[ . 1 . 2]"
1 8 VAL 2.237 0.082 13 0 "[ . 1 . 2]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LEU 13.684 0.401 14 0 "[ . 1 . 2]"
1 11 PRO 3.809 0.116 6 0 "[ . 1 . 2]"
1 12 ALA 3.422 0.095 14 0 "[ . 1 . 2]"
1 13 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 TRP 15.271 0.246 10 0 "[ . 1 . 2]"
1 15 GLU 5.106 0.197 1 0 "[ . 1 . 2]"
1 16 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 ALA 6.049 0.214 15 0 "[ . 1 . 2]"
1 18 LYS 1.599 0.085 11 0 "[ . 1 . 2]"
1 19 THR 9.389 0.462 4 0 "[ . 1 . 2]"
1 21 SER 0.003 0.003 11 0 "[ . 1 . 2]"
1 22 GLY 0.262 0.040 4 0 "[ . 1 . 2]"
1 23 GLN 10.349 0.462 4 0 "[ . 1 . 2]"
1 24 ARG 0.506 0.052 20 0 "[ . 1 . 2]"
1 25 TYR 6.460 0.609 7 3 "[ .-+ 1 . *]"
1 26 PHE 0.739 0.111 1 0 "[ . 1 . 2]"
1 27 LEU 4.201 0.135 9 0 "[ . 1 . 2]"
1 28 ASN 4.880 0.174 5 0 "[ . 1 . 2]"
1 29 HIS 1.770 0.062 4 0 "[ . 1 . 2]"
1 30 ILE 7.954 0.167 5 0 "[ . 1 . 2]"
1 31 ASP 9.446 0.294 6 0 "[ . 1 . 2]"
1 32 GLN 7.049 0.294 6 0 "[ . 1 . 2]"
1 33 THR 9.554 0.263 8 0 "[ . 1 . 2]"
1 34 THR 9.438 0.259 4 0 "[ . 1 . 2]"
1 35 THR 8.006 0.205 4 0 "[ . 1 . 2]"
1 36 TRP 4.231 0.111 1 0 "[ . 1 . 2]"
1 37 GLN 4.694 0.116 12 0 "[ . 1 . 2]"
1 38 ASP 1.221 0.116 12 0 "[ . 1 . 2]"
1 39 PRO 0.162 0.114 3 0 "[ . 1 . 2]"
1 40 ARG 2.882 0.122 11 0 "[ . 1 . 2]"
1 41 LYS 3.429 0.122 11 0 "[ . 1 . 2]"
1 42 ALA 0.007 0.005 8 0 "[ . 1 . 2]"
1 43 MET 0.007 0.005 8 0 "[ . 1 . 2]"
1 44 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 TYR 0.091 0.091 8 0 "[ . 1 . 2]"
1 50 GLN 2.615 0.135 12 0 "[ . 1 . 2]"
1 51 GLY 2.615 0.135 12 0 "[ . 1 . 2]"
1 52 PRO 0.676 0.061 1 0 "[ . 1 . 2]"
1 53 PRO 3.144 0.609 7 3 "[ .-+ 1 . *]"
1 54 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 TYR 0.454 0.230 18 0 "[ . 1 . 2]"
1 57 PRO 0.061 0.061 5 0 "[ . 1 . 2]"
1 58 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 PHE HA 1 3 GLU H 2.900 . 2.900 2.453 2.193 2.903 0.003 11 0 "[ . 1 . 2]" 1
2 1 2 PHE QB 1 3 GLU H 5.000 . 6.000 3.046 1.747 3.937 0.053 11 0 "[ . 1 . 2]" 1
3 1 2 PHE QB 1 4 ILE H 5.000 . 6.000 4.999 4.213 5.437 . 0 0 "[ . 1 . 2]" 1
4 1 2 PHE H 1 3 GLU H 5.000 . 5.000 4.138 2.954 4.705 . 0 0 "[ . 1 . 2]" 1
5 1 3 GLU HA 1 4 ILE H 2.900 . 2.900 2.411 2.189 3.016 0.116 5 0 "[ . 1 . 2]" 1
6 1 3 GLU QB 1 4 ILE H 2.900 . 3.900 3.234 1.876 3.651 . 0 0 "[ . 1 . 2]" 1
7 1 3 GLU H 1 3 GLU QB 2.900 . 3.500 2.736 2.160 3.206 . 0 0 "[ . 1 . 2]" 1
8 1 3 GLU QG 1 4 ILE H 5.000 . 6.000 4.048 1.747 4.875 0.053 8 0 "[ . 1 . 2]" 1
9 1 3 GLU H 1 4 ILE H 5.000 . 5.000 4.081 1.840 4.637 . 0 0 "[ . 1 . 2]" 1
10 1 4 ILE H 1 4 ILE HA 2.900 . 2.900 2.860 2.723 2.979 0.079 3 0 "[ . 1 . 2]" 1
11 1 4 ILE H 1 4 ILE HB 2.900 . 2.900 2.793 2.600 2.904 0.004 17 0 "[ . 1 . 2]" 1
12 1 4 ILE H 1 4 ILE MD 5.000 . 6.500 3.659 3.525 3.896 . 0 0 "[ . 1 . 2]" 1
13 1 4 ILE H 1 4 ILE HG13 2.900 . 2.900 1.994 1.799 2.294 0.001 11 0 "[ . 1 . 2]" 1
14 1 4 ILE H 1 4 ILE HG12 2.900 . 2.900 2.690 2.256 2.902 0.002 7 0 "[ . 1 . 2]" 1
15 1 4 ILE H 1 5 PRO QD 5.000 . 6.000 4.034 3.433 4.342 . 0 0 "[ . 1 . 2]" 1
16 1 4 ILE H 1 4 ILE MG 3.500 . 5.900 3.765 3.688 3.869 . 0 0 "[ . 1 . 2]" 1
17 1 5 PRO QB 1 6 ASP H 3.500 . 4.500 3.254 2.913 3.403 . 0 0 "[ . 1 . 2]" 1
18 1 5 PRO QB 1 7 ASP H 3.500 . 4.500 2.488 2.162 2.818 . 0 0 "[ . 1 . 2]" 1
19 1 6 ASP H 1 6 ASP HA 2.900 . 2.900 2.893 2.835 2.927 0.027 9 0 "[ . 1 . 2]" 1
20 1 6 ASP HA 1 7 ASP H 2.900 . 2.900 3.178 3.174 3.182 0.282 10 0 "[ . 1 . 2]" 1
21 1 6 ASP H 1 6 ASP QB 2.900 . 3.500 2.395 2.084 2.990 . 0 0 "[ . 1 . 2]" 1
22 1 6 ASP H 1 7 ASP H 3.500 . 3.500 2.585 2.462 2.748 . 0 0 "[ . 1 . 2]" 1
23 1 6 ASP H 1 8 VAL QG 5.000 . 7.400 4.838 4.363 5.187 . 0 0 "[ . 1 . 2]" 1
24 1 7 ASP H 1 7 ASP HA 2.900 . 2.900 2.952 2.896 2.981 0.081 10 0 "[ . 1 . 2]" 1
25 1 7 ASP HA 1 8 VAL H 2.900 . 2.900 2.923 2.870 2.977 0.077 6 0 "[ . 1 . 2]" 1
26 1 7 ASP H 1 7 ASP QB 2.900 . 3.500 2.525 2.100 3.097 . 0 0 "[ . 1 . 2]" 1
27 1 7 ASP QB 1 8 VAL H 3.500 . 4.500 3.853 3.709 4.027 . 0 0 "[ . 1 . 2]" 1
28 1 7 ASP H 1 8 VAL QG 3.500 . 5.900 3.595 2.908 4.051 . 0 0 "[ . 1 . 2]" 1
29 1 7 ASP H 1 8 VAL H 2.900 . 2.900 2.893 2.696 2.962 0.062 6 0 "[ . 1 . 2]" 1
30 1 8 VAL H 1 8 VAL HA 2.900 . 2.900 2.929 2.780 2.982 0.082 13 0 "[ . 1 . 2]" 1
31 1 8 VAL H 1 8 VAL HB 2.900 . 2.900 2.757 2.325 2.909 0.009 1 0 "[ . 1 . 2]" 1
32 1 8 VAL H 1 8 VAL QG 2.900 . 4.600 2.188 1.725 3.079 0.075 3 0 "[ . 1 . 2]" 1
33 1 8 VAL H 1 9 PRO QD 3.500 . 4.500 3.678 2.413 4.093 . 0 0 "[ . 1 . 2]" 1
34 1 9 PRO HA 1 10 LEU H 2.900 . 2.900 2.335 2.202 2.481 . 0 0 "[ . 1 . 2]" 1
35 1 9 PRO QB 1 10 LEU H 2.900 . 3.900 2.932 2.545 3.349 . 0 0 "[ . 1 . 2]" 1
36 1 10 LEU H 1 14 TRP QB 5.000 . 6.000 4.129 3.955 4.202 . 0 0 "[ . 1 . 2]" 1
37 1 9 PRO QD 1 10 LEU H 5.000 . 6.000 5.013 4.967 5.048 . 0 0 "[ . 1 . 2]" 1
38 1 10 LEU H 1 11 PRO QD 5.000 . 6.000 4.374 4.269 4.415 . 0 0 "[ . 1 . 2]" 1
39 1 10 LEU H 1 40 ARG QD 5.000 . 6.000 4.811 4.230 5.277 . 0 0 "[ . 1 . 2]" 1
40 1 9 PRO QG 1 10 LEU H 5.000 . 6.000 4.517 4.198 4.750 . 0 0 "[ . 1 . 2]" 1
41 1 10 LEU H 1 10 LEU HA 2.900 . 2.900 2.862 2.801 2.919 0.019 12 0 "[ . 1 . 2]" 1
42 1 10 LEU H 1 10 LEU QB 2.900 . 3.500 2.554 2.450 2.924 . 0 0 "[ . 1 . 2]" 1
43 1 10 LEU QB 1 14 TRP H 3.500 . 4.500 3.685 3.530 3.761 . 0 0 "[ . 1 . 2]" 1
44 1 10 LEU H 1 10 LEU QD 3.500 . 5.200 1.485 1.399 1.658 0.401 14 0 "[ . 1 . 2]" 1
45 1 10 LEU QD 1 14 TRP H 5.000 . 7.400 5.044 4.470 5.196 . 0 0 "[ . 1 . 2]" 1
46 1 10 LEU QD 1 15 GLU H 3.500 . 5.900 3.477 2.599 3.753 . 0 0 "[ . 1 . 2]" 1
47 1 10 LEU QD 1 16 MET H 2.900 . 5.300 3.280 2.590 3.532 . 0 0 "[ . 1 . 2]" 1
48 1 10 LEU QD 1 40 ARG HE 3.500 . 5.900 3.225 2.348 4.297 . 0 0 "[ . 1 . 2]" 1
49 1 10 LEU QD 1 40 ARG H 3.500 . 5.900 4.158 3.819 4.355 . 0 0 "[ . 1 . 2]" 1
50 1 10 LEU H 1 10 LEU HG 2.900 . 2.900 2.862 2.020 3.036 0.136 14 0 "[ . 1 . 2]" 1
51 1 11 PRO HA 1 12 ALA H 2.900 . 2.900 2.957 2.932 2.969 0.069 13 0 "[ . 1 . 2]" 1
52 1 11 PRO HA 1 14 TRP HE1 5.000 . 5.000 5.096 5.072 5.116 0.116 6 0 "[ . 1 . 2]" 1
53 1 11 PRO QB 1 12 ALA H 2.900 . 3.900 1.778 1.705 1.827 0.095 14 0 "[ . 1 . 2]" 1
54 1 11 PRO QB 1 14 TRP HE1 3.500 . 4.500 2.159 2.131 2.226 . 0 0 "[ . 1 . 2]" 1
55 1 11 PRO QD 1 12 ALA H 5.000 . 6.000 4.381 4.261 4.677 . 0 0 "[ . 1 . 2]" 1
56 1 11 PRO QD 1 14 TRP HE1 5.000 . 6.000 4.000 3.735 4.754 . 0 0 "[ . 1 . 2]" 1
57 1 11 PRO QD 1 14 TRP H 5.000 . 6.000 4.742 4.465 5.275 . 0 0 "[ . 1 . 2]" 1
58 1 11 PRO QD 1 40 ARG H 5.000 . 6.000 4.542 3.788 5.083 . 0 0 "[ . 1 . 2]" 1
59 1 11 PRO QG 1 14 TRP HE1 5.000 . 6.000 2.907 2.689 3.025 . 0 0 "[ . 1 . 2]" 1
60 1 12 ALA H 1 12 ALA HA 2.900 . 2.900 2.940 2.939 2.941 0.041 20 0 "[ . 1 . 2]" 1
61 1 12 ALA HA 1 13 GLY H 2.900 . 2.900 2.206 2.189 2.230 . 0 0 "[ . 1 . 2]" 1
62 1 12 ALA HA 1 14 TRP H 3.500 . 3.500 3.548 3.529 3.577 0.077 10 0 "[ . 1 . 2]" 1
63 1 12 ALA H 1 12 ALA MB 2.900 . 4.000 2.169 2.067 2.272 . 0 0 "[ . 1 . 2]" 1
64 1 12 ALA MB 1 13 GLY H 2.900 . 4.400 3.031 2.927 3.095 . 0 0 "[ . 1 . 2]" 1
65 1 12 ALA MB 1 14 TRP HE1 3.500 . 5.000 4.049 3.991 4.133 . 0 0 "[ . 1 . 2]" 1
66 1 12 ALA H 1 13 GLY H 5.000 . 5.000 4.571 4.558 4.588 . 0 0 "[ . 1 . 2]" 1
67 1 12 ALA H 1 14 TRP HD1 5.000 . 5.000 2.486 2.460 2.512 . 0 0 "[ . 1 . 2]" 1
68 1 13 GLY QA 1 14 TRP HE1 5.000 . 6.000 5.214 5.199 5.243 . 0 0 "[ . 1 . 2]" 1
69 1 13 GLY QA 1 14 TRP H 2.900 . 3.900 2.879 2.872 2.896 . 0 0 "[ . 1 . 2]" 1
70 1 13 GLY QA 1 30 ILE H 5.000 . 6.000 3.380 3.065 3.615 . 0 0 "[ . 1 . 2]" 1
71 1 13 GLY H 1 14 TRP H 2.900 . 2.900 2.674 2.647 2.720 . 0 0 "[ . 1 . 2]" 1
72 1 14 TRP H 1 14 TRP HA 2.900 . 2.900 2.973 2.965 2.976 0.076 19 0 "[ . 1 . 2]" 1
73 1 14 TRP HA 1 15 GLU H 2.900 . 2.900 2.324 2.306 2.350 . 0 0 "[ . 1 . 2]" 1
74 1 14 TRP HA 1 27 LEU H 5.000 . 5.000 4.855 4.819 4.895 . 0 0 "[ . 1 . 2]" 1
75 1 14 TRP HA 1 29 HIS H 2.900 . 2.900 2.918 2.892 2.952 0.052 4 0 "[ . 1 . 2]" 1
76 1 14 TRP H 1 14 TRP QB 2.900 . 3.500 2.358 2.299 2.383 . 0 0 "[ . 1 . 2]" 1
77 1 14 TRP QB 1 15 GLU H 2.900 . 3.900 2.641 2.569 2.694 . 0 0 "[ . 1 . 2]" 1
78 1 14 TRP H 1 14 TRP HD1 2.900 . 2.900 2.864 2.780 2.911 0.011 19 0 "[ . 1 . 2]" 1
79 1 14 TRP H 1 14 TRP HE1 5.000 . 5.000 5.078 5.043 5.094 0.094 16 0 "[ . 1 . 2]" 1
80 1 14 TRP HE1 1 28 ASN QD 3.500 . 5.000 3.486 2.784 4.173 . 0 0 "[ . 1 . 2]" 1
81 1 14 TRP HE1 1 30 ILE MD 3.500 . 5.900 3.941 3.804 4.088 . 0 0 "[ . 1 . 2]" 1
82 1 14 TRP HE3 1 15 GLU H 3.500 . 3.500 3.011 2.980 3.049 . 0 0 "[ . 1 . 2]" 1
83 1 14 TRP H 1 15 GLU H 5.000 . 5.000 4.596 4.588 4.607 . 0 0 "[ . 1 . 2]" 1
84 1 15 GLU H 1 15 GLU HA 2.900 . 2.900 2.920 2.916 2.926 0.026 1 0 "[ . 1 . 2]" 1
85 1 15 GLU HA 1 16 MET H 2.900 . 2.900 2.214 2.201 2.222 . 0 0 "[ . 1 . 2]" 1
86 1 15 GLU H 1 15 GLU QB 2.900 . 3.500 2.880 2.869 2.886 . 0 0 "[ . 1 . 2]" 1
87 1 15 GLU QB 1 16 MET H 3.500 . 4.500 3.841 3.721 3.911 . 0 0 "[ . 1 . 2]" 1
88 1 15 GLU QB 1 27 LEU H 3.500 . 4.500 3.724 3.652 3.772 . 0 0 "[ . 1 . 2]" 1
89 1 15 GLU QG 1 16 MET H 2.900 . 3.900 2.919 2.695 3.103 . 0 0 "[ . 1 . 2]" 1
90 1 15 GLU H 1 26 PHE HA 5.000 . 5.000 4.301 4.187 4.458 . 0 0 "[ . 1 . 2]" 1
91 1 15 GLU H 1 26 PHE QD 5.000 . 7.000 4.762 4.223 5.011 . 0 0 "[ . 1 . 2]" 1
92 1 15 GLU H 1 27 LEU QB 2.900 . 3.900 3.157 3.125 3.179 . 0 0 "[ . 1 . 2]" 1
93 1 15 GLU H 1 27 LEU QD 3.500 . 5.900 4.381 4.212 4.493 . 0 0 "[ . 1 . 2]" 1
94 1 15 GLU H 1 27 LEU H 2.900 . 2.900 2.954 2.924 2.975 0.075 17 0 "[ . 1 . 2]" 1
95 1 15 GLU H 1 28 ASN HA 5.000 . 5.000 4.035 3.942 4.137 . 0 0 "[ . 1 . 2]" 1
96 1 14 TRP HZ3 1 15 GLU H 5.000 . 5.000 5.182 5.152 5.197 0.197 1 0 "[ . 1 . 2]" 1
97 1 15 GLU H 1 29 HIS H 5.000 . 5.000 4.660 4.589 4.729 . 0 0 "[ . 1 . 2]" 1
98 1 16 MET HA 1 17 ALA H 2.900 . 2.900 2.229 2.211 2.251 . 0 0 "[ . 1 . 2]" 1
99 1 16 MET HA 1 27 LEU H 3.500 . 3.500 3.027 2.833 3.212 . 0 0 "[ . 1 . 2]" 1
100 1 16 MET H 1 16 MET QB 2.900 . 3.500 2.091 2.077 2.102 . 0 0 "[ . 1 . 2]" 1
101 1 16 MET QB 1 17 ALA H 2.900 . 3.900 3.510 3.434 3.554 . 0 0 "[ . 1 . 2]" 1
102 1 16 MET H 1 16 MET QG 2.900 . 3.900 3.629 3.593 3.672 . 0 0 "[ . 1 . 2]" 1
103 1 16 MET QG 1 17 ALA H 2.900 . 3.900 2.526 2.372 2.754 . 0 0 "[ . 1 . 2]" 1
104 1 16 MET QG 1 25 TYR H 3.500 . 4.500 3.735 3.694 3.846 . 0 0 "[ . 1 . 2]" 1
105 1 16 MET H 1 17 ALA MB 5.000 . 6.500 4.977 4.937 5.144 . 0 0 "[ . 1 . 2]" 1
106 1 16 MET H 1 17 ALA H 5.000 . 5.000 4.621 4.610 4.644 . 0 0 "[ . 1 . 2]" 1
107 1 16 MET H 1 26 PHE QD 5.000 . 7.000 4.030 3.473 4.753 . 0 0 "[ . 1 . 2]" 1
108 1 16 MET H 1 26 PHE QE 5.000 . 7.000 5.296 4.293 5.860 . 0 0 "[ . 1 . 2]" 1
109 1 17 ALA H 1 17 ALA HA 2.900 . 2.900 2.953 2.948 2.961 0.061 15 0 "[ . 1 . 2]" 1
110 1 17 ALA HA 1 18 LYS H 2.900 . 2.900 2.531 2.241 2.571 . 0 0 "[ . 1 . 2]" 1
111 1 17 ALA H 1 17 ALA MB 2.900 . 4.000 2.630 2.582 2.656 . 0 0 "[ . 1 . 2]" 1
112 1 17 ALA MB 1 18 LYS H 2.900 . 4.400 2.323 2.258 2.985 . 0 0 "[ . 1 . 2]" 1
113 1 17 ALA MB 1 19 THR H 5.000 . 6.500 5.305 5.285 5.332 . 0 0 "[ . 1 . 2]" 1
114 1 17 ALA MB 1 25 TYR H 3.500 . 5.000 4.141 4.092 4.175 . 0 0 "[ . 1 . 2]" 1
115 1 17 ALA MB 1 26 PHE H 5.000 . 6.500 5.283 5.214 5.331 . 0 0 "[ . 1 . 2]" 1
116 1 17 ALA H 1 18 LYS HA 5.000 . 5.000 4.576 4.527 4.629 . 0 0 "[ . 1 . 2]" 1
117 1 17 ALA H 1 18 LYS H 5.000 . 5.000 4.419 4.300 4.442 . 0 0 "[ . 1 . 2]" 1
118 1 17 ALA H 1 25 TYR HA 5.000 . 5.000 4.707 4.653 4.750 . 0 0 "[ . 1 . 2]" 1
119 1 17 ALA H 1 25 TYR QD 5.000 . 7.000 2.529 2.387 4.083 . 0 0 "[ . 1 . 2]" 1
120 1 17 ALA H 1 25 TYR QE 5.000 . 7.000 3.737 3.613 4.710 . 0 0 "[ . 1 . 2]" 1
121 1 17 ALA H 1 25 TYR H 2.900 . 2.900 3.028 2.978 3.114 0.214 15 0 "[ . 1 . 2]" 1
122 1 17 ALA H 1 26 PHE HA 3.500 . 3.500 2.814 2.727 2.913 . 0 0 "[ . 1 . 2]" 1
123 1 17 ALA H 1 26 PHE QD 5.000 . 7.000 4.488 3.857 4.907 . 0 0 "[ . 1 . 2]" 1
124 1 17 ALA H 1 26 PHE QE 5.000 . 7.000 5.512 5.178 5.841 . 0 0 "[ . 1 . 2]" 1
125 1 17 ALA H 1 27 LEU H 3.500 . 3.500 3.621 3.612 3.635 0.135 9 0 "[ . 1 . 2]" 1
126 1 18 LYS H 1 18 LYS HA 2.900 . 2.900 2.979 2.966 2.985 0.085 11 0 "[ . 1 . 2]" 1
127 1 18 LYS HA 1 19 THR H 2.900 . 2.900 2.291 2.250 2.328 . 0 0 "[ . 1 . 2]" 1
128 1 18 LYS HA 1 23 GLN H 5.000 . 5.000 4.747 4.558 4.938 . 0 0 "[ . 1 . 2]" 1
129 1 18 LYS HA 1 24 ARG H 5.000 . 5.000 4.598 4.441 4.662 . 0 0 "[ . 1 . 2]" 1
130 1 18 LYS HA 1 25 TYR H 2.900 . 2.900 2.732 2.513 2.858 . 0 0 "[ . 1 . 2]" 1
131 1 18 LYS H 1 18 LYS QB 2.900 . 3.500 2.526 2.392 2.569 . 0 0 "[ . 1 . 2]" 1
132 1 18 LYS QB 1 19 THR H 2.900 . 3.900 3.236 3.095 3.325 . 0 0 "[ . 1 . 2]" 1
133 1 18 LYS QB 1 22 GLY H 3.500 . 4.500 3.729 3.579 4.057 . 0 0 "[ . 1 . 2]" 1
134 1 18 LYS H 1 18 LYS QE 5.000 . 6.000 4.707 4.151 5.246 . 0 0 "[ . 1 . 2]" 1
135 1 18 LYS QE 1 19 THR H 5.000 . 6.000 4.679 4.191 5.250 . 0 0 "[ . 1 . 2]" 1
136 1 18 LYS H 1 18 LYS QG 3.500 . 4.500 4.081 4.006 4.107 . 0 0 "[ . 1 . 2]" 1
137 1 18 LYS QG 1 19 THR H 3.500 . 4.500 1.987 1.774 2.232 0.026 7 0 "[ . 1 . 2]" 1
138 1 18 LYS QG 1 24 ARG H 5.000 . 6.000 3.221 3.026 3.472 . 0 0 "[ . 1 . 2]" 1
139 1 18 LYS QG 1 25 TYR H 3.500 . 4.500 3.942 3.818 4.075 . 0 0 "[ . 1 . 2]" 1
140 1 18 LYS H 1 24 ARG HA 5.000 . 5.000 4.678 4.429 4.766 . 0 0 "[ . 1 . 2]" 1
141 1 18 LYS H 1 19 THR H 5.000 . 5.000 4.498 4.483 4.531 . 0 0 "[ . 1 . 2]" 1
142 1 18 LYS H 1 25 TYR QD 5.000 . 7.000 4.438 4.268 5.302 . 0 0 "[ . 1 . 2]" 1
143 1 18 LYS H 1 25 TYR QE 3.500 . 5.500 2.966 2.686 4.463 . 0 0 "[ . 1 . 2]" 1
144 1 18 LYS H 1 25 TYR H 5.000 . 5.000 4.605 4.406 4.685 . 0 0 "[ . 1 . 2]" 1
145 1 19 THR H 1 19 THR HA 2.900 . 2.900 2.893 2.848 2.918 0.018 2 0 "[ . 1 . 2]" 1
146 1 19 THR H 1 19 THR HB 3.500 . 3.500 2.493 2.353 3.462 . 0 0 "[ . 1 . 2]" 1
147 1 19 THR HB 1 22 GLY H 5.000 . 5.000 4.717 4.198 4.998 . 0 0 "[ . 1 . 2]" 1
148 1 19 THR HB 1 23 GLN H 3.500 . 3.500 3.525 3.173 3.581 0.081 4 0 "[ . 1 . 2]" 1
149 1 19 THR H 1 19 THR MG 2.900 . 4.400 2.073 1.932 2.606 . 0 0 "[ . 1 . 2]" 1
150 1 19 THR MG 1 23 GLN H 2.900 . 4.400 1.523 1.338 3.290 0.462 4 0 "[ . 1 . 2]" 1
151 1 19 THR H 1 22 GLY QA 5.000 . 6.000 4.868 4.223 5.208 . 0 0 "[ . 1 . 2]" 1
152 1 19 THR H 1 22 GLY H 3.500 . 3.500 3.454 3.281 3.540 0.040 4 0 "[ . 1 . 2]" 1
153 1 19 THR H 1 23 GLN HA 5.000 . 5.000 4.585 4.486 4.672 . 0 0 "[ . 1 . 2]" 1
154 1 19 THR H 1 23 GLN QB 3.500 . 4.500 3.266 3.119 3.361 . 0 0 "[ . 1 . 2]" 1
155 1 19 THR H 1 23 GLN H 2.900 . 2.900 2.951 2.819 2.999 0.099 10 0 "[ . 1 . 2]" 1
156 1 19 THR H 1 25 TYR QD 2.900 . 4.900 4.073 3.161 4.232 . 0 0 "[ . 1 . 2]" 1
157 1 19 THR H 1 25 TYR QE 3.500 . 5.500 3.459 2.255 3.722 . 0 0 "[ . 1 . 2]" 1
158 1 19 THR H 1 25 TYR H 5.000 . 5.000 4.460 4.338 4.556 . 0 0 "[ . 1 . 2]" 1
159 1 21 SER HA 1 22 GLY H 3.500 . 3.500 2.789 2.387 3.503 0.003 11 0 "[ . 1 . 2]" 1
160 1 21 SER QB 1 22 GLY H 5.000 . 6.000 3.672 2.994 3.896 . 0 0 "[ . 1 . 2]" 1
161 1 21 SER QB 1 23 GLN H 5.000 . 6.000 4.737 2.944 5.455 . 0 0 "[ . 1 . 2]" 1
162 1 22 GLY QA 1 23 GLN H 2.900 . 3.900 2.827 2.726 2.954 . 0 0 "[ . 1 . 2]" 1
163 1 22 GLY H 1 23 GLN QB 5.000 . 6.000 4.480 4.062 4.680 . 0 0 "[ . 1 . 2]" 1
164 1 22 GLY H 1 23 GLN H 2.900 . 2.900 2.171 2.014 2.291 . 0 0 "[ . 1 . 2]" 1
165 1 23 GLN H 1 23 GLN HA 2.900 . 2.900 2.967 2.935 2.981 0.081 15 0 "[ . 1 . 2]" 1
166 1 23 GLN HA 1 24 ARG H 2.900 . 2.900 2.189 2.179 2.221 . 0 0 "[ . 1 . 2]" 1
167 1 23 GLN H 1 23 GLN QB 2.900 . 3.500 2.607 2.344 2.700 . 0 0 "[ . 1 . 2]" 1
168 1 23 GLN QB 1 24 ARG H 2.900 . 3.900 3.370 3.152 3.565 . 0 0 "[ . 1 . 2]" 1
169 1 23 GLN H 1 24 ARG H 5.000 . 5.000 4.421 4.324 4.555 . 0 0 "[ . 1 . 2]" 1
170 1 24 ARG H 1 24 ARG HA 2.900 . 2.900 2.922 2.882 2.952 0.052 20 0 "[ . 1 . 2]" 1
171 1 24 ARG HA 1 25 TYR H 2.900 . 2.900 2.240 2.190 2.278 . 0 0 "[ . 1 . 2]" 1
172 1 24 ARG H 1 24 ARG QB 2.900 . 3.500 2.211 2.086 2.451 . 0 0 "[ . 1 . 2]" 1
173 1 24 ARG QB 1 25 TYR H 2.900 . 3.900 3.240 3.094 3.496 . 0 0 "[ . 1 . 2]" 1
174 1 24 ARG H 1 24 ARG QD 5.000 . 6.000 4.163 3.005 4.958 . 0 0 "[ . 1 . 2]" 1
175 1 24 ARG QD 1 25 TYR H 5.000 . 6.000 4.889 4.470 5.308 . 0 0 "[ . 1 . 2]" 1
176 1 24 ARG H 1 24 ARG QG 3.500 . 4.500 3.082 2.427 3.803 . 0 0 "[ . 1 . 2]" 1
177 1 24 ARG QG 1 25 TYR H 2.900 . 3.900 3.291 2.628 3.575 . 0 0 "[ . 1 . 2]" 1
178 1 24 ARG H 1 25 TYR QD 5.000 . 7.000 5.703 4.283 5.907 . 0 0 "[ . 1 . 2]" 1
179 1 24 ARG H 1 25 TYR H 5.000 . 5.000 4.605 4.567 4.627 . 0 0 "[ . 1 . 2]" 1
180 1 25 TYR H 1 25 TYR HA 2.900 . 2.900 2.937 2.926 2.962 0.062 15 0 "[ . 1 . 2]" 1
181 1 25 TYR HA 1 26 PHE H 2.900 . 2.900 2.704 2.657 2.730 . 0 0 "[ . 1 . 2]" 1
182 1 25 TYR H 1 25 TYR QB 3.500 . 4.100 3.311 3.277 3.334 . 0 0 "[ . 1 . 2]" 1
183 1 25 TYR QB 1 26 PHE H 2.900 . 3.900 1.955 1.928 2.005 . 0 0 "[ . 1 . 2]" 1
184 1 25 TYR QB 1 35 THR H 5.000 . 6.000 3.012 2.401 3.268 . 0 0 "[ . 1 . 2]" 1
185 1 25 TYR H 1 25 TYR QD 2.900 . 4.900 2.238 1.999 2.712 . 0 0 "[ . 1 . 2]" 1
186 1 25 TYR QD 1 26 PHE H 2.900 . 4.900 3.458 3.215 3.585 . 0 0 "[ . 1 . 2]" 1
187 1 25 TYR H 1 25 TYR QE 5.000 . 7.000 3.852 3.740 4.045 . 0 0 "[ . 1 . 2]" 1
188 1 25 TYR QE 1 26 PHE H 5.000 . 7.000 5.496 5.368 5.561 . 0 0 "[ . 1 . 2]" 1
189 1 25 TYR H 1 26 PHE H 5.000 . 5.000 4.377 4.360 4.424 . 0 0 "[ . 1 . 2]" 1
190 1 26 PHE HA 1 27 LEU H 2.900 . 2.900 2.169 2.151 2.184 . 0 0 "[ . 1 . 2]" 1
191 1 26 PHE H 1 26 PHE QB 2.900 . 3.500 2.630 2.578 2.744 . 0 0 "[ . 1 . 2]" 1
192 1 26 PHE QB 1 27 LEU H 3.500 . 4.500 3.203 3.129 3.238 . 0 0 "[ . 1 . 2]" 1
193 1 26 PHE QB 1 35 THR H 3.500 . 4.500 3.542 3.198 3.765 . 0 0 "[ . 1 . 2]" 1
194 1 26 PHE H 1 26 PHE QD 2.900 . 4.900 2.583 1.937 3.235 . 0 0 "[ . 1 . 2]" 1
195 1 26 PHE QD 1 27 LEU H 3.500 . 5.500 4.283 3.986 4.664 . 0 0 "[ . 1 . 2]" 1
196 1 26 PHE QD 1 38 ASP H 5.000 . 7.000 4.572 3.660 5.369 . 0 0 "[ . 1 . 2]" 1
197 1 26 PHE H 1 26 PHE QE 5.000 . 7.000 4.507 4.124 4.790 . 0 0 "[ . 1 . 2]" 1
198 1 26 PHE QE 1 38 ASP H 3.500 . 5.500 3.877 2.830 4.852 . 0 0 "[ . 1 . 2]" 1
199 1 26 PHE H 1 27 LEU H 5.000 . 5.000 4.384 4.351 4.421 . 0 0 "[ . 1 . 2]" 1
200 1 26 PHE H 1 35 THR H 5.000 . 5.000 2.718 2.290 2.987 . 0 0 "[ . 1 . 2]" 1
201 1 26 PHE H 1 34 THR HA 5.000 . 5.000 4.547 4.353 4.720 . 0 0 "[ . 1 . 2]" 1
202 1 26 PHE H 1 36 TRP HA 5.000 . 5.000 4.012 3.824 4.171 . 0 0 "[ . 1 . 2]" 1
203 1 26 PHE H 1 34 THR HB 5.000 . 5.000 4.179 3.906 4.473 . 0 0 "[ . 1 . 2]" 1
204 1 26 PHE H 1 34 THR MG 5.000 . 6.500 4.728 4.461 4.917 . 0 0 "[ . 1 . 2]" 1
205 1 26 PHE H 1 35 THR MG 3.500 . 5.000 3.307 2.857 4.343 . 0 0 "[ . 1 . 2]" 1
206 1 26 PHE H 1 36 TRP HE3 5.000 . 5.000 5.037 5.002 5.111 0.111 1 0 "[ . 1 . 2]" 1
207 1 27 LEU HA 1 28 ASN H 3.500 . 3.500 2.224 2.193 2.301 . 0 0 "[ . 1 . 2]" 1
208 1 27 LEU H 1 27 LEU QB 2.900 . 3.500 2.638 2.605 2.681 . 0 0 "[ . 1 . 2]" 1
209 1 27 LEU QB 1 28 ASN H 2.900 . 3.900 3.108 2.807 3.287 . 0 0 "[ . 1 . 2]" 1
210 1 27 LEU H 1 27 LEU QD 2.900 . 4.600 2.796 2.632 2.918 . 0 0 "[ . 1 . 2]" 1
211 1 27 LEU QD 1 28 ASN H 5.000 . 7.400 3.662 3.537 3.770 . 0 0 "[ . 1 . 2]" 1
212 1 27 LEU H 1 28 ASN H 5.000 . 5.000 4.574 4.516 4.649 . 0 0 "[ . 1 . 2]" 1
213 1 27 LEU H 1 34 THR HA 5.000 . 5.000 4.843 4.590 4.964 . 0 0 "[ . 1 . 2]" 1
214 1 28 ASN HA 1 29 HIS H 2.900 . 2.900 2.209 2.188 2.236 . 0 0 "[ . 1 . 2]" 1
215 1 28 ASN HA 1 32 GLN H 5.000 . 5.000 4.991 4.934 5.069 0.069 12 0 "[ . 1 . 2]" 1
216 1 28 ASN H 1 28 ASN QB 2.900 . 3.500 2.452 2.391 2.536 . 0 0 "[ . 1 . 2]" 1
217 1 28 ASN QB 1 29 HIS H 3.500 . 4.500 3.904 3.841 3.976 . 0 0 "[ . 1 . 2]" 1
218 1 28 ASN QB 1 30 ILE H 5.000 . 6.000 3.634 3.451 3.824 . 0 0 "[ . 1 . 2]" 1
219 1 28 ASN QB 1 31 ASP H 5.000 . 6.000 2.730 2.577 3.022 . 0 0 "[ . 1 . 2]" 1
220 1 28 ASN QB 1 32 GLN H 5.000 . 6.000 3.332 3.203 3.632 . 0 0 "[ . 1 . 2]" 1
221 1 28 ASN QB 1 33 THR H 2.900 . 3.900 2.392 1.841 2.646 . 0 0 "[ . 1 . 2]" 1
222 1 28 ASN H 1 29 HIS H 5.000 . 5.000 4.217 4.083 4.346 . 0 0 "[ . 1 . 2]" 1
223 1 28 ASN H 1 32 GLN H 5.000 . 5.000 5.087 5.061 5.105 0.105 18 0 "[ . 1 . 2]" 1
224 1 28 ASN H 1 33 THR H 2.900 . 2.900 2.891 2.779 2.944 0.044 18 0 "[ . 1 . 2]" 1
225 1 28 ASN H 1 34 THR HA 2.900 . 2.900 3.030 2.992 3.074 0.174 5 0 "[ . 1 . 2]" 1
226 1 28 ASN H 1 34 THR MG 3.500 . 5.000 3.654 3.060 3.911 . 0 0 "[ . 1 . 2]" 1
227 1 28 ASN H 1 56 TYR QD 3.500 . 5.500 3.274 2.749 3.705 . 0 0 "[ . 1 . 2]" 1
228 1 28 ASN H 1 56 TYR QE 3.500 . 5.500 4.002 3.280 4.983 . 0 0 "[ . 1 . 2]" 1
229 1 29 HIS H 1 29 HIS HA 2.900 . 2.900 2.912 2.887 2.924 0.024 6 0 "[ . 1 . 2]" 1
230 1 29 HIS HA 1 30 ILE H 3.500 . 3.500 3.389 3.370 3.420 . 0 0 "[ . 1 . 2]" 1
231 1 29 HIS HA 1 33 THR H 5.000 . 5.000 4.397 4.268 4.570 . 0 0 "[ . 1 . 2]" 1
232 1 29 HIS H 1 29 HIS QB 2.900 . 3.500 2.526 2.341 2.720 . 0 0 "[ . 1 . 2]" 1
233 1 29 HIS QB 1 30 ILE H 3.500 . 4.500 3.125 3.050 3.171 . 0 0 "[ . 1 . 2]" 1
234 1 29 HIS H 1 29 HIS HD2 2.900 . 2.900 2.427 2.208 2.766 . 0 0 "[ . 1 . 2]" 1
235 1 29 HIS HD2 1 33 THR H 5.000 . 5.000 4.992 4.869 5.046 0.046 12 0 "[ . 1 . 2]" 1
236 1 29 HIS H 1 30 ILE HB 5.000 . 5.000 5.044 5.031 5.062 0.062 4 0 "[ . 1 . 2]" 1
237 1 29 HIS H 1 30 ILE MD 5.000 . 6.500 4.588 4.497 4.780 . 0 0 "[ . 1 . 2]" 1
238 1 29 HIS H 1 30 ILE HG13 5.000 . 5.000 4.477 4.372 4.643 . 0 0 "[ . 1 . 2]" 1
239 1 29 HIS H 1 30 ILE HG12 5.000 . 5.000 3.229 3.132 3.413 . 0 0 "[ . 1 . 2]" 1
240 1 29 HIS H 1 30 ILE H 2.900 . 2.900 2.420 2.373 2.482 . 0 0 "[ . 1 . 2]" 1
241 1 29 HIS H 1 31 ASP H 5.000 . 5.000 4.414 4.292 4.503 . 0 0 "[ . 1 . 2]" 1
242 1 29 HIS H 1 32 GLN H 5.000 . 5.000 4.590 4.550 4.683 . 0 0 "[ . 1 . 2]" 1
243 1 30 ILE H 1 30 ILE HA 2.900 . 2.900 2.932 2.917 2.937 0.037 2 0 "[ . 1 . 2]" 1
244 1 30 ILE HA 1 31 ASP H 3.500 . 3.500 3.548 3.531 3.554 0.054 2 0 "[ . 1 . 2]" 1
245 1 30 ILE H 1 30 ILE HB 2.900 . 2.900 2.788 2.733 2.823 . 0 0 "[ . 1 . 2]" 1
246 1 30 ILE HB 1 31 ASP H 2.900 . 2.900 2.228 2.152 2.341 . 0 0 "[ . 1 . 2]" 1
247 1 30 ILE H 1 30 ILE MD 2.900 . 4.400 3.437 3.399 3.452 . 0 0 "[ . 1 . 2]" 1
248 1 30 ILE H 1 30 ILE HG13 2.900 . 2.900 2.974 2.958 3.004 0.104 18 0 "[ . 1 . 2]" 1
249 1 30 ILE HG13 1 31 ASP H 5.000 . 5.000 3.922 3.833 4.100 . 0 0 "[ . 1 . 2]" 1
250 1 30 ILE H 1 30 ILE HG12 2.900 . 2.900 1.726 1.702 1.736 0.098 5 0 "[ . 1 . 2]" 1
251 1 30 ILE HG12 1 31 ASP H 3.500 . 3.500 3.626 3.606 3.667 0.167 5 0 "[ . 1 . 2]" 1
252 1 30 ILE MG 1 31 ASP H 2.900 . 4.400 3.641 3.596 3.684 . 0 0 "[ . 1 . 2]" 1
253 1 30 ILE MG 1 32 GLN H 5.000 . 6.500 4.771 4.690 4.952 . 0 0 "[ . 1 . 2]" 1
254 1 30 ILE H 1 31 ASP H 2.900 . 2.900 2.461 2.418 2.506 . 0 0 "[ . 1 . 2]" 1
255 1 30 ILE H 1 32 GLN H 3.500 . 3.500 3.228 3.153 3.396 . 0 0 "[ . 1 . 2]" 1
256 1 31 ASP H 1 31 ASP HA 2.900 . 2.900 2.940 2.927 2.971 0.071 12 0 "[ . 1 . 2]" 1
257 1 31 ASP HA 1 32 GLN H 2.900 . 2.900 3.156 3.085 3.194 0.294 6 0 "[ . 1 . 2]" 1
258 1 31 ASP H 1 31 ASP QB 2.900 . 3.500 2.375 2.239 2.562 . 0 0 "[ . 1 . 2]" 1
259 1 31 ASP QB 1 32 GLN H 3.500 . 4.500 3.425 3.335 3.596 . 0 0 "[ . 1 . 2]" 1
260 1 31 ASP QB 1 33 THR H 5.000 . 6.000 3.556 3.287 3.998 . 0 0 "[ . 1 . 2]" 1
261 1 31 ASP H 1 32 GLN H 2.900 . 2.900 2.401 2.344 2.449 . 0 0 "[ . 1 . 2]" 1
262 1 31 ASP H 1 33 THR MG 5.000 . 6.500 3.715 3.194 3.857 . 0 0 "[ . 1 . 2]" 1
263 1 32 GLN H 1 32 GLN HA 2.900 . 2.900 2.354 2.346 2.368 . 0 0 "[ . 1 . 2]" 1
264 1 32 GLN HA 1 33 THR H 2.900 . 2.900 2.648 2.480 2.796 . 0 0 "[ . 1 . 2]" 1
265 1 32 GLN H 1 32 GLN QB 2.900 . 3.500 3.043 2.732 3.132 . 0 0 "[ . 1 . 2]" 1
266 1 32 GLN QB 1 33 THR H 3.500 . 4.500 3.934 3.899 4.091 . 0 0 "[ . 1 . 2]" 1
267 1 32 GLN H 1 32 GLN QG 2.900 . 3.900 2.847 2.647 3.473 . 0 0 "[ . 1 . 2]" 1
268 1 32 GLN QG 1 33 THR H 5.000 . 6.000 4.335 3.742 4.483 . 0 0 "[ . 1 . 2]" 1
269 1 32 GLN H 1 33 THR MG 3.500 . 5.000 3.485 3.370 3.700 . 0 0 "[ . 1 . 2]" 1
270 1 33 THR H 1 33 THR HA 2.900 . 2.900 2.904 2.848 2.972 0.072 12 0 "[ . 1 . 2]" 1
271 1 33 THR HA 1 34 THR H 2.900 . 2.900 2.650 2.634 2.685 . 0 0 "[ . 1 . 2]" 1
272 1 33 THR H 1 33 THR HB 3.500 . 3.500 3.707 3.583 3.763 0.263 8 0 "[ . 1 . 2]" 1
273 1 33 THR H 1 33 THR MG 2.900 . 4.400 2.070 1.800 2.238 . 0 0 "[ . 1 . 2]" 1
274 1 33 THR MG 1 34 THR H 2.900 . 4.400 3.426 3.300 3.528 . 0 0 "[ . 1 . 2]" 1
275 1 33 THR H 1 34 THR H 5.000 . 5.000 4.323 4.314 4.348 . 0 0 "[ . 1 . 2]" 1
276 1 33 THR H 1 56 TYR QB 5.000 . 6.000 5.130 4.513 5.302 . 0 0 "[ . 1 . 2]" 1
277 1 33 THR H 1 56 TYR QD 2.900 . 4.900 3.788 3.326 4.530 . 0 0 "[ . 1 . 2]" 1
278 1 33 THR H 1 56 TYR QE 3.500 . 5.500 2.918 1.817 4.583 . 0 0 "[ . 1 . 2]" 1
279 1 34 THR H 1 34 THR HA 2.900 . 2.900 2.984 2.971 2.988 0.088 6 0 "[ . 1 . 2]" 1
280 1 34 THR HA 1 35 THR H 2.900 . 2.900 2.411 2.323 2.634 . 0 0 "[ . 1 . 2]" 1
281 1 34 THR HB 1 35 THR H 2.900 . 2.900 2.607 2.122 2.839 . 0 0 "[ . 1 . 2]" 1
282 1 34 THR H 1 34 THR MG 2.900 . 4.400 3.043 2.897 3.295 . 0 0 "[ . 1 . 2]" 1
283 1 34 THR MG 1 35 THR H 2.900 . 4.400 3.674 3.356 3.754 . 0 0 "[ . 1 . 2]" 1
284 1 34 THR MG 1 56 TYR H 2.900 . 4.400 2.071 1.909 2.269 . 0 0 "[ . 1 . 2]" 1
285 1 34 THR H 1 35 THR H 5.000 . 5.000 4.508 4.438 4.533 . 0 0 "[ . 1 . 2]" 1
286 1 33 THR HB 1 34 THR H 2.900 . 2.900 3.122 3.043 3.159 0.259 4 0 "[ . 1 . 2]" 1
287 1 34 THR H 1 56 TYR QB 5.000 . 6.000 5.181 5.047 5.231 . 0 0 "[ . 1 . 2]" 1
288 1 34 THR H 1 56 TYR QD 5.000 . 7.000 4.949 4.432 5.803 . 0 0 "[ . 1 . 2]" 1
289 1 34 THR H 1 56 TYR H 5.000 . 5.000 3.522 3.218 4.064 . 0 0 "[ . 1 . 2]" 1
290 1 35 THR H 1 35 THR HA 2.900 . 2.900 2.957 2.947 2.966 0.066 19 0 "[ . 1 . 2]" 1
291 1 35 THR HA 1 36 TRP H 2.900 . 2.900 2.234 2.199 2.255 . 0 0 "[ . 1 . 2]" 1
292 1 35 THR HA 1 37 GLN H 3.500 . 3.500 3.569 3.530 3.587 0.087 13 0 "[ . 1 . 2]" 1
293 1 35 THR H 1 35 THR HB 3.500 . 3.500 3.656 3.611 3.705 0.205 4 0 "[ . 1 . 2]" 1
294 1 35 THR HB 1 36 TRP H 3.500 . 3.500 3.551 3.401 3.595 0.095 6 0 "[ . 1 . 2]" 1
295 1 35 THR HB 1 37 GLN H 3.500 . 3.500 3.466 2.851 3.584 0.084 17 0 "[ . 1 . 2]" 1
296 1 35 THR H 1 35 THR MG 2.900 . 4.400 2.206 1.857 3.581 . 0 0 "[ . 1 . 2]" 1
297 1 35 THR MG 1 36 TRP H 3.500 . 5.000 4.061 3.439 4.213 . 0 0 "[ . 1 . 2]" 1
298 1 35 THR MG 1 37 GLN H 2.900 . 4.400 3.655 3.556 3.710 . 0 0 "[ . 1 . 2]" 1
299 1 38 ASP H 1 40 ARG QB 5.000 . 6.500 5.672 5.546 5.760 . 0 0 "[ . 1 . 2]" 1
300 1 38 ASP H 1 41 LYS QG 5.000 . 6.500 3.650 1.973 4.724 . 0 0 "[ . 1 . 2]" 1
301 1 14 TRP HZ3 1 35 THR H 5.000 . 6.000 4.312 3.939 4.629 . 0 0 "[ . 1 . 2]" 1
302 1 36 TRP H 1 36 TRP HA 2.900 . 2.900 2.945 2.933 2.958 0.058 13 0 "[ . 1 . 2]" 1
303 1 36 TRP HA 1 37 GLN H 3.500 . 3.500 3.345 3.305 3.439 . 0 0 "[ . 1 . 2]" 1
304 1 36 TRP H 1 36 TRP QB 2.900 . 3.500 2.486 2.376 2.634 . 0 0 "[ . 1 . 2]" 1
305 1 36 TRP QB 1 37 GLN H 3.500 . 4.500 3.192 2.879 3.306 . 0 0 "[ . 1 . 2]" 1
306 1 36 TRP H 1 36 TRP HD1 3.500 . 3.500 3.173 2.887 3.510 0.010 1 0 "[ . 1 . 2]" 1
307 1 36 TRP HD1 1 37 GLN H 5.000 . 5.000 5.017 4.699 5.065 0.065 1 0 "[ . 1 . 2]" 1
308 1 36 TRP HE1 1 49 TYR QB 3.500 . 4.500 3.908 3.523 4.102 . 0 0 "[ . 1 . 2]" 1
309 1 36 TRP HE1 1 51 GLY QA 5.000 . 6.000 4.337 4.066 4.601 . 0 0 "[ . 1 . 2]" 1
310 1 36 TRP HE1 1 52 PRO HA 2.900 . 2.900 2.934 2.915 2.961 0.061 1 0 "[ . 1 . 2]" 1
311 1 36 TRP HE1 1 53 PRO HA 3.500 . 3.500 2.957 2.403 3.502 0.002 18 0 "[ . 1 . 2]" 1
312 1 36 TRP HE1 1 53 PRO QB 5.000 . 6.000 2.878 2.631 3.107 . 0 0 "[ . 1 . 2]" 1
313 1 36 TRP HE1 1 53 PRO QD 2.900 . 3.900 1.996 1.767 2.398 0.033 20 0 "[ . 1 . 2]" 1
314 1 36 TRP HE1 1 53 PRO QG 5.000 . 6.000 3.339 3.105 3.656 . 0 0 "[ . 1 . 2]" 1
315 1 36 TRP HE1 1 50 GLN QB 5.000 . 6.000 5.035 4.184 5.412 . 0 0 "[ . 1 . 2]" 1
316 1 36 TRP HE1 1 50 GLN QG 5.000 . 6.000 4.678 3.262 5.397 . 0 0 "[ . 1 . 2]" 1
317 1 36 TRP H 1 37 GLN HA 5.000 . 5.000 4.928 4.830 5.013 0.013 5 0 "[ . 1 . 2]" 1
318 1 36 TRP H 1 37 GLN QB 3.500 . 4.500 3.995 3.770 4.137 . 0 0 "[ . 1 . 2]" 1
319 1 36 TRP H 1 53 PRO QB 3.500 . 4.500 3.620 2.876 4.038 . 0 0 "[ . 1 . 2]" 1
320 1 36 TRP H 1 53 PRO QG 5.000 . 6.000 2.751 2.406 3.314 . 0 0 "[ . 1 . 2]" 1
321 1 37 GLN H 1 37 GLN HA 2.900 . 2.900 2.971 2.909 2.989 0.089 19 0 "[ . 1 . 2]" 1
322 1 37 GLN HA 1 38 ASP H 2.900 . 2.900 2.331 2.270 2.436 . 0 0 "[ . 1 . 2]" 1
323 1 37 GLN H 1 37 GLN QB 2.900 . 3.500 2.388 2.272 2.531 . 0 0 "[ . 1 . 2]" 1
324 1 37 GLN QB 1 38 ASP H 2.900 . 3.900 3.436 3.073 3.562 . 0 0 "[ . 1 . 2]" 1
325 1 37 GLN H 1 37 GLN QG 3.500 . 4.500 4.039 3.786 4.133 . 0 0 "[ . 1 . 2]" 1
326 1 37 GLN QG 1 38 ASP H 3.500 . 4.500 2.054 1.684 2.721 0.116 12 0 "[ . 1 . 2]" 1
327 1 37 GLN QE 1 38 ASP H 5.000 . 6.000 4.379 3.382 5.044 . 0 0 "[ . 1 . 2]" 1
328 1 37 GLN H 1 38 ASP H 5.000 . 5.000 4.570 4.497 4.669 . 0 0 "[ . 1 . 2]" 1
329 1 38 ASP H 1 38 ASP HA 2.900 . 2.900 2.955 2.910 2.978 0.078 6 0 "[ . 1 . 2]" 1
330 1 38 ASP H 1 38 ASP QB 2.900 . 3.500 2.641 2.279 2.951 . 0 0 "[ . 1 . 2]" 1
331 1 38 ASP QB 1 41 LYS H 3.500 . 4.500 3.901 3.708 4.096 . 0 0 "[ . 1 . 2]" 1
332 1 39 PRO HA 1 40 ARG H 3.500 . 3.500 3.436 3.291 3.508 0.008 8 0 "[ . 1 . 2]" 1
333 1 39 PRO QB 1 40 ARG HE 5.000 . 6.000 3.596 1.686 5.174 0.114 3 0 "[ . 1 . 2]" 1
334 1 39 PRO QB 1 40 ARG H 5.000 . 6.000 3.396 3.195 3.679 . 0 0 "[ . 1 . 2]" 1
335 1 39 PRO QB 1 41 LYS H 5.000 . 6.000 4.372 4.179 4.640 . 0 0 "[ . 1 . 2]" 1
336 1 39 PRO QD 1 40 ARG H 3.500 . 4.500 2.918 2.666 3.265 . 0 0 "[ . 1 . 2]" 1
337 1 39 PRO QG 1 40 ARG H 3.500 . 4.500 3.102 2.745 3.744 . 0 0 "[ . 1 . 2]" 1
338 1 40 ARG HA 1 40 ARG HE 5.000 . 5.000 3.651 2.184 4.846 . 0 0 "[ . 1 . 2]" 1
339 1 40 ARG H 1 40 ARG HA 2.900 . 2.900 2.929 2.894 2.965 0.065 16 0 "[ . 1 . 2]" 1
340 1 40 ARG HA 1 41 LYS H 2.900 . 2.900 3.001 2.980 3.022 0.122 11 0 "[ . 1 . 2]" 1
341 1 40 ARG QB 1 40 ARG HE 2.900 . 3.900 2.671 1.715 3.564 0.085 14 0 "[ . 1 . 2]" 1
342 1 40 ARG H 1 40 ARG QB 2.900 . 3.500 2.248 2.086 2.675 . 0 0 "[ . 1 . 2]" 1
343 1 40 ARG H 1 40 ARG QD 5.000 . 6.000 3.108 1.803 4.518 . 0 0 "[ . 1 . 2]" 1
344 1 40 ARG HE 1 40 ARG QG 2.900 . 3.900 2.902 2.149 3.384 . 0 0 "[ . 1 . 2]" 1
345 1 40 ARG H 1 40 ARG HE 2.900 . 2.900 2.598 1.803 2.909 0.009 14 0 "[ . 1 . 2]" 1
346 1 40 ARG H 1 40 ARG QG 2.900 . 3.900 3.263 1.814 3.581 . 0 0 "[ . 1 . 2]" 1
347 1 40 ARG H 1 41 LYS H 2.900 . 2.900 2.842 2.599 2.915 0.015 12 0 "[ . 1 . 2]" 1
348 1 41 LYS H 1 41 LYS HA 2.900 . 2.900 2.959 2.932 2.982 0.082 12 0 "[ . 1 . 2]" 1
349 1 41 LYS HA 1 42 ALA H 3.500 . 3.500 2.404 2.190 2.723 . 0 0 "[ . 1 . 2]" 1
350 1 41 LYS H 1 41 LYS QB 2.900 . 3.500 2.722 2.385 3.034 . 0 0 "[ . 1 . 2]" 1
351 1 41 LYS QB 1 42 ALA H 5.000 . 6.000 2.679 1.936 3.402 . 0 0 "[ . 1 . 2]" 1
352 1 41 LYS H 1 41 LYS QE 5.000 . 6.000 4.908 3.608 5.372 . 0 0 "[ . 1 . 2]" 1
353 1 41 LYS H 1 41 LYS QG 2.900 . 3.900 2.872 1.703 3.447 0.097 1 0 "[ . 1 . 2]" 1
354 1 42 ALA HA 1 43 MET H 2.900 . 2.900 2.454 2.192 2.905 0.005 8 0 "[ . 1 . 2]" 1
355 1 42 ALA MB 1 43 MET H 3.500 . 5.000 3.091 1.830 3.719 . 0 0 "[ . 1 . 2]" 1
356 1 43 MET HA 1 44 GLY H 5.000 . 5.000 2.698 2.227 3.564 . 0 0 "[ . 1 . 2]" 1
357 1 43 MET H 1 43 MET QB 3.500 . 4.100 2.839 2.142 3.453 . 0 0 "[ . 1 . 2]" 1
358 1 48 ASN HA 1 49 TYR H 3.500 . 3.500 2.514 2.191 3.467 . 0 0 "[ . 1 . 2]" 1
359 1 48 ASN QB 1 49 TYR H 3.500 . 4.500 3.403 1.992 4.018 . 0 0 "[ . 1 . 2]" 1
360 1 49 TYR QB 1 51 GLY H 5.000 . 6.000 2.571 2.156 3.122 . 0 0 "[ . 1 . 2]" 1
361 1 49 TYR H 1 49 TYR QD 5.000 . 7.000 2.876 1.709 4.432 0.091 8 0 "[ . 1 . 2]" 1
362 1 50 GLN HA 1 51 GLY H 2.900 . 2.900 3.031 3.029 3.035 0.135 12 0 "[ . 1 . 2]" 1
363 1 50 GLN QB 1 51 GLY H 5.000 . 6.000 3.805 3.684 3.991 . 0 0 "[ . 1 . 2]" 1
364 1 50 GLN QG 1 51 GLY H 5.000 . 6.000 3.874 3.249 4.321 . 0 0 "[ . 1 . 2]" 1
365 1 51 GLY H 1 52 PRO QD 5.000 . 6.000 4.140 3.415 4.386 . 0 0 "[ . 1 . 2]" 1
366 1 55 PRO HA 1 56 TYR H 2.900 . 2.900 2.196 2.175 2.224 . 0 0 "[ . 1 . 2]" 1
367 1 55 PRO QB 1 56 TYR H 2.900 . 3.900 3.258 3.058 3.319 . 0 0 "[ . 1 . 2]" 1
368 1 56 TYR H 1 56 TYR HA 2.900 . 2.900 2.722 2.707 2.763 . 0 0 "[ . 1 . 2]" 1
369 1 56 TYR H 1 56 TYR QB 2.900 . 3.500 2.643 2.403 2.752 . 0 0 "[ . 1 . 2]" 1
370 1 56 TYR H 1 56 TYR QD 3.500 . 5.500 2.478 1.570 2.859 0.230 18 0 "[ . 1 . 2]" 1
371 1 56 TYR H 1 57 PRO QD 5.000 . 6.000 4.309 4.299 4.335 . 0 0 "[ . 1 . 2]" 1
372 1 57 PRO HA 1 58 LYS H 2.900 . 2.900 2.330 2.210 2.461 . 0 0 "[ . 1 . 2]" 1
373 1 57 PRO QD 1 58 LYS H 5.000 . 6.000 4.968 4.931 5.033 . 0 0 "[ . 1 . 2]" 1
374 1 58 LYS H 1 58 LYS QB 2.900 . 3.500 2.496 2.080 2.946 . 0 0 "[ . 1 . 2]" 1
375 1 58 LYS H 1 58 LYS QE 5.000 . 6.000 4.039 1.827 5.379 . 0 0 "[ . 1 . 2]" 1
376 1 58 LYS H 1 58 LYS QG 2.900 . 3.900 2.411 1.866 3.537 . 0 0 "[ . 1 . 2]" 1
377 1 59 HIS H 1 59 HIS QB 3.500 . 4.100 2.706 2.129 3.338 . 0 0 "[ . 1 . 2]" 1
378 1 8 VAL HA 1 8 VAL QG 2.700 . 4.400 2.163 2.014 2.391 . 0 0 "[ . 1 . 2]" 1
379 1 8 VAL HA 1 9 PRO QD 2.700 . 3.700 2.011 1.930 2.319 . 0 0 "[ . 1 . 2]" 1
380 1 8 VAL QG 1 9 PRO QD 2.700 . 6.100 2.774 2.313 3.352 . 0 0 "[ . 1 . 2]" 1
381 1 8 VAL QG 1 40 ARG QB 5.000 . 8.400 3.964 3.034 4.737 . 0 0 "[ . 1 . 2]" 1
382 1 8 VAL QG 1 40 ARG QD 3.500 . 6.900 2.826 1.803 3.617 . 0 0 "[ . 1 . 2]" 1
383 1 9 PRO HA 1 9 PRO QD 2.700 . 3.700 3.349 3.262 3.430 . 0 0 "[ . 1 . 2]" 1
384 1 9 PRO HA 1 9 PRO QG 3.500 . 4.500 3.163 2.900 3.510 . 0 0 "[ . 1 . 2]" 1
385 1 10 LEU HA 1 10 LEU QD 2.700 . 4.400 1.993 1.928 2.145 . 0 0 "[ . 1 . 2]" 1
386 1 10 LEU HA 1 11 PRO QD 2.700 . 3.700 2.137 2.077 2.314 . 0 0 "[ . 1 . 2]" 1
387 1 10 LEU HA 1 40 ARG QD 5.000 . 6.000 3.098 2.213 4.532 . 0 0 "[ . 1 . 2]" 1
388 1 10 LEU QB 1 11 PRO QD 3.500 . 5.500 1.824 1.751 1.921 0.049 1 0 "[ . 1 . 2]" 1
389 1 10 LEU QB 1 14 TRP QB 5.000 . 7.000 1.662 1.554 1.693 0.246 10 0 "[ . 1 . 2]" 1
390 1 10 LEU QD 1 11 PRO QD 3.500 . 6.900 2.661 2.381 3.024 . 0 0 "[ . 1 . 2]" 1
391 1 10 LEU QD 1 14 TRP QB 5.000 . 8.400 2.377 2.015 2.571 . 0 0 "[ . 1 . 2]" 1
392 1 10 LEU QD 1 15 GLU HA 2.700 . 5.100 3.692 2.572 3.925 . 0 0 "[ . 1 . 2]" 1
393 1 10 LEU QD 1 40 ARG QD 3.500 . 6.900 2.866 2.078 3.570 . 0 0 "[ . 1 . 2]" 1
394 1 10 LEU HG 1 14 TRP HA 5.000 . 5.000 5.129 5.098 5.167 0.167 20 0 "[ . 1 . 2]" 1
395 1 11 PRO HA 1 12 ALA MB 3.500 . 5.000 4.257 4.211 4.296 . 0 0 "[ . 1 . 2]" 1
396 1 11 PRO QB 1 12 ALA MB 5.000 . 7.500 3.412 3.352 3.484 . 0 0 "[ . 1 . 2]" 1
397 1 11 PRO QD 1 39 PRO QG 5.000 . 7.000 1.972 1.760 2.243 0.040 14 0 "[ . 1 . 2]" 1
398 1 13 GLY QA 1 30 ILE MD 3.500 . 6.000 2.323 2.153 2.508 . 0 0 "[ . 1 . 2]" 1
399 1 13 GLY QA 1 30 ILE HG12 5.000 . 6.000 2.394 2.181 2.656 . 0 0 "[ . 1 . 2]" 1
400 1 14 TRP HA 1 28 ASN HA 3.500 . 3.500 2.645 2.550 2.702 . 0 0 "[ . 1 . 2]" 1
401 1 14 TRP QB 1 28 ASN QB 5.000 . 7.000 5.449 5.414 5.468 . 0 0 "[ . 1 . 2]" 1
402 1 17 ALA MB 1 25 TYR QE 5.000 . 6.500 1.864 1.801 2.667 . 0 0 "[ . 1 . 2]" 1
403 1 18 LYS HA 1 19 THR MG 5.000 . 5.000 4.015 3.942 4.110 . 0 0 "[ . 1 . 2]" 1
404 1 18 LYS QB 1 22 GLY QA 5.000 . 7.000 4.664 3.440 5.602 . 0 0 "[ . 1 . 2]" 1
405 1 19 THR HA 1 19 THR MG 2.700 . 4.200 3.107 2.118 3.167 . 0 0 "[ . 1 . 2]" 1
406 1 19 THR MG 1 23 GLN QB 5.000 . 7.500 2.017 1.862 2.071 . 0 0 "[ . 1 . 2]" 1
407 1 19 THR MG 1 25 TYR QD 2.700 . 6.200 4.356 2.771 4.622 . 0 0 "[ . 1 . 2]" 1
408 1 19 THR MG 1 25 TYR QE 3.500 . 6.400 3.758 2.095 4.110 . 0 0 "[ . 1 . 2]" 1
409 1 25 TYR HA 1 36 TRP HA 5.000 . 5.000 3.534 3.276 3.677 . 0 0 "[ . 1 . 2]" 1
410 1 25 TYR QD 1 34 THR HB 3.500 . 4.900 3.616 2.451 3.920 . 0 0 "[ . 1 . 2]" 1
411 1 25 TYR QE 1 27 LEU QD 3.500 . 7.300 2.334 1.861 2.466 . 0 0 "[ . 1 . 2]" 1
412 1 26 PHE HA 1 27 LEU QD 5.000 . 7.400 3.591 3.353 3.859 . 0 0 "[ . 1 . 2]" 1
413 1 26 PHE QB 1 35 THR MG 2.700 . 5.200 2.338 2.031 3.329 . 0 0 "[ . 1 . 2]" 1
414 1 27 LEU HA 1 34 THR HA 3.500 . 3.500 2.398 2.096 2.626 . 0 0 "[ . 1 . 2]" 1
415 1 27 LEU QD 1 34 THR MG 2.700 . 6.600 1.777 1.724 1.874 0.076 14 0 "[ . 1 . 2]" 1
416 1 27 LEU QD 1 56 TYR QD 3.500 . 7.300 2.866 2.461 3.162 . 0 0 "[ . 1 . 2]" 1
417 1 27 LEU QD 1 57 PRO QD 2.700 . 6.100 2.329 1.739 3.181 0.061 5 0 "[ . 1 . 2]" 1
418 1 27 LEU QD 1 57 PRO QG 5.000 . 8.400 3.098 2.243 4.122 . 0 0 "[ . 1 . 2]" 1
419 1 28 ASN QB 1 32 GLN QG 5.000 . 7.000 5.328 5.018 5.408 . 0 0 "[ . 1 . 2]" 1
420 1 30 ILE HA 1 30 ILE MD 2.700 . 4.200 2.618 2.492 2.689 . 0 0 "[ . 1 . 2]" 1
421 1 30 ILE HA 1 30 ILE QG 3.500 . 4.500 2.873 2.853 2.883 . 0 0 "[ . 1 . 2]" 1
422 1 30 ILE HA 1 30 ILE MG 2.700 . 4.200 2.149 2.127 2.162 . 0 0 "[ . 1 . 2]" 1
423 1 31 ASP QB 1 33 THR MG 5.000 . 7.500 1.927 1.770 2.061 0.030 12 0 "[ . 1 . 2]" 1
424 1 32 GLN HA 1 32 GLN QG 3.500 . 4.500 2.344 2.117 3.313 . 0 0 "[ . 1 . 2]" 1
425 1 33 THR HA 1 33 THR HB 2.700 . 2.700 2.281 2.265 2.308 . 0 0 "[ . 1 . 2]" 1
426 1 33 THR HA 1 34 THR MG 3.500 . 5.000 3.649 3.515 3.849 . 0 0 "[ . 1 . 2]" 1
427 1 34 THR HA 1 34 THR HB 2.700 . 2.700 2.556 2.504 2.632 . 0 0 "[ . 1 . 2]" 1
428 1 34 THR HA 1 34 THR MG 2.700 . 4.200 2.209 2.133 2.262 . 0 0 "[ . 1 . 2]" 1
429 1 34 THR MG 1 55 PRO HA 5.000 . 6.500 3.133 3.052 3.275 . 0 0 "[ . 1 . 2]" 1
430 1 34 THR MG 1 55 PRO QB 3.500 . 6.000 4.302 4.182 4.393 . 0 0 "[ . 1 . 2]" 1
431 1 34 THR MG 1 55 PRO QG 5.000 . 7.500 5.173 5.031 5.285 . 0 0 "[ . 1 . 2]" 1
432 1 34 THR MG 1 56 TYR HA 2.700 . 4.200 2.028 1.869 2.187 . 0 0 "[ . 1 . 2]" 1
433 1 34 THR MG 1 56 TYR QB 2.700 . 5.200 2.246 2.017 2.348 . 0 0 "[ . 1 . 2]" 1
434 1 34 THR MG 1 56 TYR QD 2.700 . 6.200 3.076 2.508 3.652 . 0 0 "[ . 1 . 2]" 1
435 1 34 THR MG 1 57 PRO QD 5.000 . 7.500 3.279 2.968 3.546 . 0 0 "[ . 1 . 2]" 1
436 1 35 THR HA 1 35 THR HB 2.700 . 2.700 2.323 2.243 2.722 0.022 12 0 "[ . 1 . 2]" 1
437 1 35 THR HA 1 35 THR MG 3.500 . 5.000 2.939 2.109 3.101 . 0 0 "[ . 1 . 2]" 1
438 1 38 ASP HA 1 39 PRO QD 2.700 . 3.700 1.986 1.849 2.059 . 0 0 "[ . 1 . 2]" 1
439 1 39 PRO QG 1 40 ARG HA 5.000 . 6.000 4.710 4.333 5.329 . 0 0 "[ . 1 . 2]" 1
440 1 41 LYS HA 1 41 LYS QG 3.500 . 4.500 2.627 2.167 3.371 . 0 0 "[ . 1 . 2]" 1
441 1 41 LYS QE 1 41 LYS QG 2.700 . 4.700 2.169 2.067 2.424 . 0 0 "[ . 1 . 2]" 1
442 1 51 GLY QA 1 52 PRO QD 2.700 . 4.700 1.992 1.929 2.028 . 0 0 "[ . 1 . 2]" 1
443 1 52 PRO HA 1 53 PRO QD 2.700 . 3.700 1.959 1.941 1.998 . 0 0 "[ . 1 . 2]" 1
444 1 52 PRO QB 1 53 PRO QD 5.000 . 7.000 2.857 2.507 3.015 . 0 0 "[ . 1 . 2]" 1
445 1 53 PRO HA 1 54 PRO QD 3.500 . 4.500 1.950 1.931 1.961 . 0 0 "[ . 1 . 2]" 1
446 1 53 PRO QB 1 54 PRO QD 5.000 . 7.000 3.197 2.983 3.298 . 0 0 "[ . 1 . 2]" 1
447 1 54 PRO HA 1 55 PRO QD 2.700 . 3.700 2.064 1.974 2.426 . 0 0 "[ . 1 . 2]" 1
448 1 56 TYR HA 1 57 PRO QD 2.700 . 3.700 2.138 2.076 2.172 . 0 0 "[ . 1 . 2]" 1
449 1 56 TYR QB 1 57 PRO QD 3.500 . 5.500 1.956 1.898 2.113 . 0 0 "[ . 1 . 2]" 1
450 1 57 PRO HA 1 58 LYS QB 5.000 . 6.000 4.485 4.124 4.782 . 0 0 "[ . 1 . 2]" 1
451 1 10 LEU QD 1 26 PHE QD 2.900 . 7.300 2.015 1.867 2.563 . 0 0 "[ . 1 . 2]" 1
452 1 10 LEU QD 1 26 PHE QE 2.900 . 7.300 2.803 2.466 3.217 . 0 0 "[ . 1 . 2]" 1
453 1 10 LEU QD 1 26 PHE HZ 5.000 . 7.400 4.466 4.205 4.950 . 0 0 "[ . 1 . 2]" 1
454 1 11 PRO HA 1 14 TRP HD1 5.000 . 5.000 3.840 3.794 3.915 . 0 0 "[ . 1 . 2]" 1
455 1 11 PRO QB 1 14 TRP HD1 2.900 . 3.900 2.049 2.001 2.105 . 0 0 "[ . 1 . 2]" 1
456 1 11 PRO QD 1 14 TRP HD1 3.500 . 4.500 3.083 2.841 3.796 . 0 0 "[ . 1 . 2]" 1
457 1 11 PRO QG 1 14 TRP HD1 2.900 . 3.900 3.296 2.743 3.410 . 0 0 "[ . 1 . 2]" 1
458 1 12 ALA HA 1 14 TRP HD1 5.000 . 5.000 3.509 3.470 3.542 . 0 0 "[ . 1 . 2]" 1
459 1 13 GLY QA 1 14 TRP HD1 5.000 . 6.000 4.297 4.218 4.363 . 0 0 "[ . 1 . 2]" 1
460 1 14 TRP HE3 1 28 ASN HA 5.000 . 5.000 3.055 2.910 3.271 . 0 0 "[ . 1 . 2]" 1
461 1 14 TRP HA 1 14 TRP HD1 5.000 . 5.000 4.028 3.937 4.085 . 0 0 "[ . 1 . 2]" 1
462 1 14 TRP HA 1 14 TRP HE3 5.000 . 5.000 2.920 2.831 3.056 . 0 0 "[ . 1 . 2]" 1
463 1 14 TRP HA 1 29 HIS HD2 5.000 . 5.000 3.988 3.739 4.390 . 0 0 "[ . 1 . 2]" 1
464 1 14 TRP QB 1 14 TRP HD1 2.900 . 3.900 2.536 2.517 2.559 . 0 0 "[ . 1 . 2]" 1
465 1 14 TRP QB 1 14 TRP HE3 2.900 . 3.900 2.592 2.553 2.614 . 0 0 "[ . 1 . 2]" 1
466 1 14 TRP HE3 1 26 PHE QB 2.900 . 3.900 2.685 2.480 2.830 . 0 0 "[ . 1 . 2]" 1
467 1 14 TRP HE3 1 26 PHE QD 3.500 . 5.500 4.574 4.264 4.892 . 0 0 "[ . 1 . 2]" 1
468 1 14 TRP HE3 1 35 THR MG 3.500 . 5.000 3.764 3.617 4.065 . 0 0 "[ . 1 . 2]" 1
469 1 14 TRP HE3 1 39 PRO QG 5.000 . 6.000 3.998 3.028 5.414 . 0 0 "[ . 1 . 2]" 1
470 1 14 TRP HH2 1 28 ASN QB 5.000 . 6.000 2.691 2.568 2.822 . 0 0 "[ . 1 . 2]" 1
471 1 14 TRP HH2 1 35 THR MG 2.900 . 4.400 2.664 2.195 2.972 . 0 0 "[ . 1 . 2]" 1
472 1 14 TRP HZ2 1 35 THR MG 5.000 . 6.500 4.681 4.202 4.966 . 0 0 "[ . 1 . 2]" 1
473 1 14 TRP HZ3 1 26 PHE QB 3.500 . 4.500 2.993 2.735 3.117 . 0 0 "[ . 1 . 2]" 1
474 1 14 TRP HZ3 1 26 PHE QD 5.000 . 7.000 5.014 4.701 5.218 . 0 0 "[ . 1 . 2]" 1
475 1 14 TRP HZ3 1 35 THR MG 2.900 . 4.400 1.970 1.878 2.203 . 0 0 "[ . 1 . 2]" 1
476 1 16 MET HA 1 26 PHE HA 3.500 . 3.500 2.041 1.913 2.129 . 0 0 "[ . 1 . 2]" 1
477 1 16 MET HA 1 26 PHE QD 5.000 . 7.000 2.803 2.175 3.693 . 0 0 "[ . 1 . 2]" 1
478 1 17 ALA MB 1 18 LYS HA 5.000 . 6.500 4.041 4.018 4.134 . 0 0 "[ . 1 . 2]" 1
479 1 16 MET QB 1 26 PHE QE 3.500 . 6.500 3.071 2.161 4.405 . 0 0 "[ . 1 . 2]" 1
480 1 16 MET QG 1 26 PHE QE 3.500 . 6.500 3.759 2.177 5.125 . 0 0 "[ . 1 . 2]" 1
481 1 16 MET ME 1 26 PHE QE 3.500 . 6.500 3.466 2.166 4.937 . 0 0 "[ . 1 . 2]" 1
482 1 18 LYS HA 1 24 ARG HA 2.900 . 2.900 2.156 1.917 2.336 . 0 0 "[ . 1 . 2]" 1
483 1 18 LYS HA 1 25 TYR QD 3.500 . 5.500 3.505 2.920 3.899 . 0 0 "[ . 1 . 2]" 1
484 1 18 LYS HA 1 25 TYR QE 5.000 . 7.000 3.302 2.813 3.821 . 0 0 "[ . 1 . 2]" 1
485 1 18 LYS QG 1 19 THR HB 3.500 . 4.500 4.035 3.896 4.162 . 0 0 "[ . 1 . 2]" 1
486 1 19 THR MG 1 36 TRP HH2 2.900 . 6.400 3.892 3.278 4.342 . 0 0 "[ . 1 . 2]" 1
487 1 19 THR MG 1 36 TRP HZ3 3.500 . 7.000 4.113 3.307 4.578 . 0 0 "[ . 1 . 2]" 1
488 1 19 THR MG 1 36 TRP HZ2 5.000 . 8.500 5.883 5.255 6.374 . 0 0 "[ . 1 . 2]" 1
489 1 23 GLN QB 1 36 TRP HH2 5.000 . 6.000 3.263 2.525 4.038 . 0 0 "[ . 1 . 2]" 1
490 1 19 THR HB 1 25 TYR QD 5.000 . 7.000 3.257 2.759 5.511 . 0 0 "[ . 1 . 2]" 1
491 1 19 THR HB 1 25 TYR QE 5.000 . 7.000 2.411 2.112 4.044 . 0 0 "[ . 1 . 2]" 1
492 1 24 ARG QB 1 26 PHE QE 3.500 . 6.500 5.115 4.660 5.350 . 0 0 "[ . 1 . 2]" 1
493 1 24 ARG QG 1 26 PHE QE 5.000 . 8.000 5.088 3.463 6.418 . 0 0 "[ . 1 . 2]" 1
494 1 25 TYR HA 1 26 PHE QD 3.500 . 5.500 3.312 2.545 4.101 . 0 0 "[ . 1 . 2]" 1
495 1 25 TYR HA 1 36 TRP HE3 5.000 . 5.000 3.673 3.445 3.807 . 0 0 "[ . 1 . 2]" 1
496 1 25 TYR QB 1 25 TYR QD 2.900 . 5.900 2.249 2.147 2.279 . 0 0 "[ . 1 . 2]" 1
497 1 25 TYR QB 1 36 TRP HE3 3.500 . 4.500 2.440 2.266 2.689 . 0 0 "[ . 1 . 2]" 1
498 1 25 TYR QD 1 27 LEU QD 3.500 . 7.900 2.621 2.080 2.850 . 0 0 "[ . 1 . 2]" 1
499 1 25 TYR QD 1 34 THR HA 5.000 3.900 7.000 5.222 3.839 5.583 0.061 15 0 "[ . 1 . 2]" 1
500 1 25 TYR QD 1 53 PRO QB 5.000 3.900 8.000 3.955 3.291 4.822 0.609 7 3 "[ .-+ 1 . *]" 1
501 1 25 TYR QE 1 27 LEU QB 5.000 . 8.000 5.221 4.740 5.343 . 0 0 "[ . 1 . 2]" 1
502 1 25 TYR QE 1 27 LEU HG 3.500 . 5.500 3.890 3.660 4.129 . 0 0 "[ . 1 . 2]" 1
503 1 25 TYR QE 1 34 THR HB 3.500 . 5.500 4.394 3.782 4.807 . 0 0 "[ . 1 . 2]" 1
504 1 25 TYR QE 1 34 THR MG 2.900 . 6.400 3.412 2.145 3.746 . 0 0 "[ . 1 . 2]" 1
505 1 25 TYR QE 1 54 PRO QB 5.000 . 8.000 5.656 5.449 6.342 . 0 0 "[ . 1 . 2]" 1
506 1 26 PHE HA 1 26 PHE QD 3.500 . 5.500 2.831 2.316 3.216 . 0 0 "[ . 1 . 2]" 1
507 1 26 PHE QD 1 38 ASP HA 5.000 . 7.000 3.253 2.491 4.289 . 0 0 "[ . 1 . 2]" 1
508 1 26 PHE QD 1 38 ASP QB 3.500 . 6.500 3.924 2.994 4.502 . 0 0 "[ . 1 . 2]" 1
509 1 26 PHE QE 1 38 ASP HA 3.500 . 5.500 3.516 2.767 5.035 . 0 0 "[ . 1 . 2]" 1
510 1 26 PHE QE 1 38 ASP QB 3.500 . 6.500 3.019 2.185 3.976 . 0 0 "[ . 1 . 2]" 1
511 1 27 LEU QB 1 56 TYR QD 3.500 . 6.500 2.348 2.081 3.422 . 0 0 "[ . 1 . 2]" 1
512 1 27 LEU QB 1 56 TYR QE 2.900 . 5.900 4.195 3.882 4.882 . 0 0 "[ . 1 . 2]" 1
513 1 27 LEU QD 1 56 TYR QE 2.900 . 7.300 4.566 4.253 4.792 . 0 0 "[ . 1 . 2]" 1
514 1 15 GLU QB 1 29 HIS HD2 3.500 . 4.500 4.010 3.871 4.103 . 0 0 "[ . 1 . 2]" 1
515 1 29 HIS HA 1 56 TYR QE 5.000 . 7.000 2.972 2.142 4.423 . 0 0 "[ . 1 . 2]" 1
516 1 32 GLN QB 1 56 TYR QD 3.500 . 6.500 5.032 4.067 5.302 . 0 0 "[ . 1 . 2]" 1
517 1 32 GLN QB 1 56 TYR QE 5.000 . 8.000 3.250 2.181 3.523 . 0 0 "[ . 1 . 2]" 1
518 1 32 GLN QG 1 56 TYR QD 3.500 . 6.500 5.211 4.697 5.435 . 0 0 "[ . 1 . 2]" 1
519 1 32 GLN QG 1 56 TYR QE 3.500 . 6.500 3.404 2.866 4.141 . 0 0 "[ . 1 . 2]" 1
520 1 34 THR HA 1 35 THR MG 3.500 . 5.000 3.193 2.882 4.024 . 0 0 "[ . 1 . 2]" 1
521 1 34 THR MG 1 56 TYR QE 5.000 . 8.500 4.676 4.285 5.267 . 0 0 "[ . 1 . 2]" 1
522 1 36 TRP HA 1 36 TRP HE3 2.900 . 2.900 2.268 1.987 2.586 . 0 0 "[ . 1 . 2]" 1
523 1 36 TRP QB 1 36 TRP HD1 2.900 . 3.900 2.472 2.452 2.491 . 0 0 "[ . 1 . 2]" 1
524 1 36 TRP HH2 1 53 PRO HA 5.000 . 5.000 4.007 3.755 4.366 . 0 0 "[ . 1 . 2]" 1
525 1 36 TRP HZ2 1 53 PRO HA 3.500 . 3.500 2.212 2.099 2.497 . 0 0 "[ . 1 . 2]" 1
526 1 49 TYR HA 1 49 TYR QD 2.900 . 4.900 2.838 2.197 3.607 . 0 0 "[ . 1 . 2]" 1
527 1 55 PRO QB 1 56 TYR QE 3.500 . 6.500 3.226 2.576 3.967 . 0 0 "[ . 1 . 2]" 1
528 1 55 PRO QG 1 56 TYR QE 3.500 . 6.500 4.890 4.175 5.471 . 0 0 "[ . 1 . 2]" 1
529 1 56 TYR HA 1 56 TYR QE 5.000 . 7.000 5.509 5.466 5.558 . 0 0 "[ . 1 . 2]" 1
530 1 55 PRO HA 1 56 TYR QD 5.000 . 7.000 3.785 2.867 4.354 . 0 0 "[ . 1 . 2]" 1
531 1 55 PRO HA 1 56 TYR QE 3.500 . 5.500 4.471 4.123 4.868 . 0 0 "[ . 1 . 2]" 1
532 1 56 TYR QE 1 57 PRO QD 5.000 . 8.000 5.728 5.530 5.785 . 0 0 "[ . 1 . 2]" 1
533 1 56 TYR QE 1 57 PRO QG 5.000 . 8.000 6.367 6.097 6.508 . 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 16
_Distance_constraint_stats_list.Viol_count 116
_Distance_constraint_stats_list.Viol_total 114.060
_Distance_constraint_stats_list.Viol_max 0.170
_Distance_constraint_stats_list.Viol_rms 0.0378
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0178
_Distance_constraint_stats_list.Viol_average_violations_only 0.0492
_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 15 GLU 0.450 0.043 1 0 "[ . 1 . 2]"
1 17 ALA 2.771 0.170 19 0 "[ . 1 . 2]"
1 25 TYR 2.771 0.170 19 0 "[ . 1 . 2]"
1 26 PHE 0.494 0.042 18 0 "[ . 1 . 2]"
1 27 LEU 0.450 0.043 1 0 "[ . 1 . 2]"
1 28 ASN 1.988 0.114 10 0 "[ . 1 . 2]"
1 33 THR 1.988 0.114 10 0 "[ . 1 . 2]"
1 35 THR 0.494 0.042 18 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 15 GLU O 1 27 LEU H 2.200 . 2.200 1.784 1.757 1.833 0.043 1 0 "[ . 1 . 2]" 2
2 1 15 GLU O 1 27 LEU N 3.300 2.200 3.300 2.734 2.699 2.787 . 0 0 "[ . 1 . 2]" 2
3 1 17 ALA O 1 25 TYR H 2.200 . 2.200 1.665 1.630 1.794 0.170 19 0 "[ . 1 . 2]" 2
4 1 17 ALA O 1 25 TYR N 3.300 2.200 3.300 2.629 2.591 2.702 . 0 0 "[ . 1 . 2]" 2
5 1 15 GLU H 1 27 LEU O 2.200 . 2.200 2.174 2.105 2.229 0.029 14 0 "[ . 1 . 2]" 2
6 1 15 GLU N 1 27 LEU O 3.300 2.200 3.300 2.992 2.882 3.089 . 0 0 "[ . 1 . 2]" 2
7 1 17 ALA H 1 25 TYR O 2.200 . 2.200 1.818 1.778 1.870 0.022 15 0 "[ . 1 . 2]" 2
8 1 17 ALA N 1 25 TYR O 3.300 2.200 3.300 2.790 2.738 2.846 . 0 0 "[ . 1 . 2]" 2
9 1 28 ASN H 1 33 THR O 2.200 . 2.200 1.722 1.686 1.766 0.114 10 0 "[ . 1 . 2]" 2
10 1 28 ASN N 1 33 THR O 3.300 2.200 3.300 2.684 2.568 2.747 . 0 0 "[ . 1 . 2]" 2
11 1 28 ASN O 1 33 THR H 2.200 . 2.200 2.221 2.209 2.239 0.039 16 0 "[ . 1 . 2]" 2
12 1 28 ASN O 1 33 THR N 3.300 2.200 3.300 3.056 2.991 3.105 . 0 0 "[ . 1 . 2]" 2
13 1 26 PHE H 1 35 THR O 2.200 . 2.200 2.166 1.800 2.242 0.042 18 0 "[ . 1 . 2]" 2
14 1 26 PHE N 1 35 THR O 3.300 2.200 3.300 3.116 2.699 3.192 . 0 0 "[ . 1 . 2]" 2
15 1 26 PHE O 1 35 THR H 2.200 . 2.200 2.191 2.091 2.241 0.041 14 0 "[ . 1 . 2]" 2
16 1 26 PHE O 1 35 THR N 3.300 2.200 3.300 2.964 2.571 3.107 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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