NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
526759 |
2l95   |
16719 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l95
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 524
_Distance_constraint_stats_list.Viol_count 731
_Distance_constraint_stats_list.Viol_total 2820.044
_Distance_constraint_stats_list.Viol_max 3.276
_Distance_constraint_stats_list.Viol_rms 0.2265
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0538
_Distance_constraint_stats_list.Viol_average_violations_only 0.3858
_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 MET 0.000 0.000 . 0 "[ . 1]"
1 3 SER 10.122 2.051 10 7 "[* *-.* **+]"
1 4 LEU 0.984 0.602 4 1 "[ +. 1]"
1 5 VAL 10.112 2.051 10 6 "[* - .* **+]"
1 6 SER 0.000 0.000 . 0 "[ . 1]"
1 7 ASP 0.910 0.142 10 0 "[ . 1]"
1 8 GLU 0.974 0.134 2 0 "[ . 1]"
1 10 TRP 0.355 0.055 6 0 "[ . 1]"
1 11 VAL 5.737 0.634 2 9 [*+***-***1]
1 12 GLU 5.737 0.634 2 9 [*+***-***1]
1 13 TYR 0.346 0.346 8 0 "[ . 1]"
1 14 LYS 7.265 1.402 3 6 "[**+*. * -]"
1 15 SER 5.802 0.490 8 0 "[ . 1]"
1 16 LYS 4.822 0.490 8 0 "[ . 1]"
1 17 PHE 2.273 0.386 4 0 "[ . 1]"
1 18 ASP 1.776 1.183 10 1 "[ . +]"
1 19 LYS 8.330 1.402 3 6 "[**+*. * -]"
1 20 ASN 0.127 0.036 6 0 "[ . 1]"
1 21 TYR 4.118 0.316 6 0 "[ . 1]"
1 22 GLU 2.852 0.316 6 0 "[ . 1]"
1 23 ALA 0.000 0.000 . 0 "[ . 1]"
1 24 GLU 7.567 1.154 10 7 "[***-* * +]"
1 25 GLU 22.111 1.757 10 10 [***-*****+]
1 26 ASP 1.905 0.228 7 0 "[ . 1]"
1 27 LEU 3.433 0.228 7 0 "[ . 1]"
1 28 MET 0.892 0.087 10 0 "[ . 1]"
1 29 ARG 16.901 1.757 10 10 [****-****+]
1 30 ARG 36.946 3.276 10 10 [*-*******+]
1 31 ARG 0.314 0.154 9 0 "[ . 1]"
1 32 ILE 29.353 1.078 9 10 [-*******+*]
1 33 TYR 41.999 3.276 10 10 [*-*******+]
1 34 ALA 3.402 0.348 3 0 "[ . 1]"
1 35 GLU 6.244 0.348 3 0 "[ . 1]"
1 36 SER 0.000 0.000 . 0 "[ . 1]"
1 37 LYS 3.138 0.376 10 0 "[ . 1]"
1 38 ALA 3.086 0.318 7 0 "[ . 1]"
1 39 ARG 5.861 0.318 7 0 "[ . 1]"
1 40 ILE 15.811 1.141 2 10 [*+****-***]
1 41 GLU 2.890 0.290 7 0 "[ . 1]"
1 42 GLU 14.127 1.141 2 10 [*+****-***]
1 43 HIS 0.781 0.133 2 0 "[ . 1]"
1 44 ASN 0.006 0.006 3 0 "[ . 1]"
1 45 ARG 0.780 0.235 8 0 "[ . 1]"
1 46 LYS 19.683 1.863 8 10 [*******+-*]
1 47 PHE 22.693 1.773 10 10 [*-*******+]
1 48 GLU 3.124 0.278 8 0 "[ . 1]"
1 49 LYS 6.139 0.476 5 0 "[ . 1]"
1 50 GLY 18.492 1.863 8 10 [*******+-*]
1 51 GLU 24.597 1.773 10 10 [*-*******+]
1 52 VAL 16.285 0.859 6 10 [*****+-***]
1 53 THR 8.483 0.859 6 10 [*****+-***]
1 54 TRP 9.314 0.785 8 10 [******-+**]
1 55 LYS 7.502 0.518 4 3 "[ +. * -1]"
1 56 MET 11.768 0.518 4 3 "[ +. * -1]"
1 57 GLY 8.433 0.611 9 4 "[ *. -*+1]"
1 58 ILE 14.927 0.611 9 4 "[ *. -*+1]"
1 59 ASN 7.374 0.367 9 0 "[ . 1]"
1 60 HIS 0.000 0.000 . 0 "[ . 1]"
1 61 LEU 5.761 0.383 8 0 "[ . 1]"
1 62 ALA 10.126 1.078 9 10 [********+-]
1 63 ASP 15.950 1.156 10 10 [**-******+]
1 64 LEU 13.766 0.907 6 9 [*****+-**1]
1 65 THR 15.024 1.156 10 10 [**-******+]
1 66 PRO 4.095 0.456 10 0 "[ . 1]"
1 67 GLU 11.218 0.907 6 9 [*****+-**1]
1 68 GLU 6.707 0.456 10 0 "[ . 1]"
1 69 PHE 5.605 0.586 8 9 [-******+*1]
1 70 ALA 0.000 0.000 . 0 "[ . 1]"
1 71 GLN 0.040 0.030 8 0 "[ . 1]"
1 72 ARG 2.935 0.308 8 0 "[ . 1]"
1 73 SER 1.985 0.308 8 0 "[ . 1]"
1 74 GLY 0.055 0.017 1 0 "[ . 1]"
1 75 LYS 0.040 0.030 8 0 "[ . 1]"
1 76 LYS 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 MET H 1 2 MET HA 3.000 . 4.500 2.915 2.838 2.942 . 0 0 "[ . 1]" 1
2 1 3 SER H 1 3 SER HA 3.000 . 4.500 2.904 2.784 2.947 . 0 0 "[ . 1]" 1
3 1 3 SER HA 1 4 LEU H 3.000 . 4.500 3.302 3.078 3.547 . 0 0 "[ . 1]" 1
4 1 3 SER H 1 3 SER QB 3.000 . 4.500 2.561 2.151 2.970 . 0 0 "[ . 1]" 1
5 1 3 SER QB 1 4 LEU H 3.000 . 4.500 3.288 2.494 4.005 . 0 0 "[ . 1]" 1
6 1 3 SER QB 1 5 VAL QG 3.000 . 4.500 5.366 4.227 6.551 2.051 10 6 "[* - .* **+]" 1
7 1 3 SER QB 1 4 LEU HA 3.000 . 4.500 4.485 4.206 5.102 0.602 4 1 "[ +. 1]" 1
8 1 4 LEU HA 1 4 LEU HB2 3.000 . 4.500 2.928 2.850 2.973 . 0 0 "[ . 1]" 1
9 1 4 LEU H 1 4 LEU HB2 3.000 . 4.500 3.429 3.008 3.955 . 0 0 "[ . 1]" 1
10 1 4 LEU H 1 4 LEU MD1 3.000 . 4.500 3.029 1.902 4.469 . 0 0 "[ . 1]" 1
11 1 5 VAL HA 1 5 VAL HB 3.000 . 4.500 2.938 2.915 2.972 . 0 0 "[ . 1]" 1
12 1 5 VAL HA 1 5 VAL QG 3.000 . 4.500 1.995 1.925 2.094 . 0 0 "[ . 1]" 1
13 1 5 VAL HA 1 6 SER H 3.000 . 4.500 2.129 2.090 2.195 . 0 0 "[ . 1]" 1
14 1 5 VAL H 1 5 VAL HB 3.000 . 4.500 2.982 2.627 3.104 . 0 0 "[ . 1]" 1
15 1 5 VAL HB 1 33 TYR QD 3.000 . 4.500 3.128 2.828 4.293 . 0 0 "[ . 1]" 1
16 1 5 VAL H 1 5 VAL QG 3.000 . 4.500 2.121 1.746 3.122 . 0 0 "[ . 1]" 1
17 1 5 VAL QG 1 6 SER H 3.000 . 4.500 2.836 2.330 3.022 . 0 0 "[ . 1]" 1
18 1 5 VAL QG 1 33 TYR QD 3.000 . 4.500 2.728 2.637 2.840 . 0 0 "[ . 1]" 1
19 1 5 VAL QG 1 33 TYR QE 3.000 . 4.500 2.506 2.294 2.614 . 0 0 "[ . 1]" 1
20 1 6 SER HA 1 7 ASP H 3.000 . 4.500 2.481 2.363 2.536 . 0 0 "[ . 1]" 1
21 1 6 SER H 1 6 SER HB2 3.000 . 4.500 2.680 2.237 3.675 . 0 0 "[ . 1]" 1
22 1 7 ASP H 1 7 ASP HA 3.000 . 4.500 2.743 2.730 2.752 . 0 0 "[ . 1]" 1
23 1 7 ASP HA 1 8 GLU H 3.000 . 4.500 3.440 3.433 3.448 . 0 0 "[ . 1]" 1
24 1 7 ASP H 1 7 ASP HB2 3.000 . 4.500 3.458 2.237 3.597 . 0 0 "[ . 1]" 1
25 1 7 ASP H 1 7 ASP HB3 3.000 . 4.500 2.578 2.452 2.948 . 0 0 "[ . 1]" 1
26 1 7 ASP HB3 1 8 GLU H 3.000 . 4.500 4.062 3.043 4.220 . 0 0 "[ . 1]" 1
27 1 8 GLU H 1 8 GLU HA 3.000 . 4.500 2.743 2.737 2.754 . 0 0 "[ . 1]" 1
28 1 8 GLU H 1 8 GLU HB2 3.000 . 4.500 2.587 2.477 2.646 . 0 0 "[ . 1]" 1
29 1 8 GLU H 1 8 GLU HB3 3.000 . 4.500 3.557 3.547 3.564 . 0 0 "[ . 1]" 1
30 1 8 GLU H 1 8 GLU HG2 3.000 . 4.500 2.666 1.987 3.533 . 0 0 "[ . 1]" 1
31 1 7 ASP H 1 8 GLU H 3.000 . 4.500 2.803 2.774 2.842 . 0 0 "[ . 1]" 1
32 1 10 TRP HE1 1 14 LYS H 3.000 . 4.500 4.464 3.845 4.555 0.055 6 0 "[ . 1]" 1
33 1 10 TRP HE1 1 21 TYR HD1 3.000 . 4.500 4.469 4.244 4.520 0.020 6 0 "[ . 1]" 1
34 1 10 TRP H 1 10 TRP HB2 3.000 . 4.500 2.600 2.543 2.702 . 0 0 "[ . 1]" 1
35 1 10 TRP H 1 10 TRP HB3 3.000 . 4.500 2.692 2.536 2.795 . 0 0 "[ . 1]" 1
36 1 10 TRP HB3 1 33 TYR QE 3.000 . 4.500 3.284 2.667 3.462 . 0 0 "[ . 1]" 1
37 1 8 GLU H 1 10 TRP H 3.000 . 4.500 3.973 3.930 4.047 . 0 0 "[ . 1]" 1
38 1 11 VAL HA 1 11 VAL HB 3.000 . 4.500 2.408 2.319 2.948 . 0 0 "[ . 1]" 1
39 1 11 VAL HA 1 11 VAL QG 3.000 . 4.500 2.429 2.095 2.512 . 0 0 "[ . 1]" 1
40 1 11 VAL H 1 11 VAL HB 3.000 . 4.500 2.927 2.786 3.106 . 0 0 "[ . 1]" 1
41 1 11 VAL H 1 11 VAL QG 3.000 . 4.500 1.927 1.553 2.172 . 0 0 "[ . 1]" 1
42 1 11 VAL QG 1 12 GLU H 3.000 . 4.500 1.967 1.779 2.816 . 0 0 "[ . 1]" 1
43 1 11 VAL QG 1 13 TYR H 3.000 . 4.500 3.795 3.717 4.225 . 0 0 "[ . 1]" 1
44 1 11 VAL QG 1 12 GLU HA 3.000 . 4.500 3.021 2.822 4.015 . 0 0 "[ . 1]" 1
45 1 11 VAL H 1 12 GLU HA 3.000 . 4.500 5.074 4.999 5.134 0.634 2 9 [*+***-***1] 1
46 1 12 GLU H 1 12 GLU HA 3.000 . 4.500 2.770 2.746 2.795 . 0 0 "[ . 1]" 1
47 1 12 GLU HB3 1 13 TYR H 3.000 . 4.500 3.250 2.818 3.917 . 0 0 "[ . 1]" 1
48 1 11 VAL H 1 12 GLU H 3.000 . 4.500 2.504 2.427 2.578 . 0 0 "[ . 1]" 1
49 1 13 TYR H 1 13 TYR HA 3.000 . 4.500 2.868 2.865 2.873 . 0 0 "[ . 1]" 1
50 1 11 VAL H 1 13 TYR QB 3.000 . 4.500 4.428 4.367 4.468 . 0 0 "[ . 1]" 1
51 1 13 TYR H 1 13 TYR QB 3.000 . 4.500 2.129 2.056 2.234 . 0 0 "[ . 1]" 1
52 1 13 TYR QB 1 14 LYS H 3.000 . 4.500 2.640 2.521 2.786 . 0 0 "[ . 1]" 1
53 1 13 TYR QB 1 17 PHE HD2 3.000 . 4.500 2.365 1.915 4.846 0.346 8 0 "[ . 1]" 1
54 1 14 LYS H 1 14 LYS HA 3.000 . 4.500 2.734 2.726 2.742 . 0 0 "[ . 1]" 1
55 1 14 LYS HA 1 15 SER H 3.000 . 4.500 3.504 3.476 3.569 . 0 0 "[ . 1]" 1
56 1 14 LYS HA 1 19 LYS QG 3.000 . 4.500 4.782 3.460 5.902 1.402 3 6 "[**+*. * -]" 1
57 1 14 LYS H 1 14 LYS HG2 3.000 . 4.500 3.576 2.652 3.936 . 0 0 "[ . 1]" 1
58 1 14 LYS HG2 1 21 TYR HD1 3.000 . 4.500 4.596 4.393 4.679 0.179 4 0 "[ . 1]" 1
59 1 13 TYR H 1 14 LYS H 3.000 . 4.500 2.528 2.461 2.695 . 0 0 "[ . 1]" 1
60 1 14 LYS H 1 15 SER H 3.000 . 4.500 2.888 2.856 2.979 . 0 0 "[ . 1]" 1
61 1 15 SER H 1 15 SER HA 3.000 . 4.500 2.849 2.847 2.852 . 0 0 "[ . 1]" 1
62 1 15 SER HA 1 17 PHE H 3.000 . 4.500 3.881 3.693 3.990 . 0 0 "[ . 1]" 1
63 1 15 SER H 1 15 SER HB2 3.000 . 4.500 2.611 2.552 2.761 . 0 0 "[ . 1]" 1
64 1 15 SER HB2 1 16 LYS HA 3.000 . 4.500 4.041 3.849 4.158 . 0 0 "[ . 1]" 1
65 1 15 SER HB2 1 16 LYS H 3.000 . 4.500 2.475 2.391 2.572 . 0 0 "[ . 1]" 1
66 1 15 SER HB2 1 17 PHE H 3.000 . 4.500 4.607 4.575 4.647 0.147 3 0 "[ . 1]" 1
67 1 15 SER H 1 16 LYS HA 3.000 . 4.500 4.973 4.954 4.990 0.490 8 0 "[ . 1]" 1
68 1 16 LYS HA 1 16 LYS HG2 3.000 . 4.000 3.080 2.735 3.412 . 0 0 "[ . 1]" 1
69 1 16 LYS H 1 16 LYS HA 3.000 . 4.500 2.833 2.796 2.852 . 0 0 "[ . 1]" 1
70 1 16 LYS HA 1 17 PHE H 3.000 . 4.500 3.320 3.313 3.326 . 0 0 "[ . 1]" 1
71 1 16 LYS HB2 1 16 LYS HG3 3.000 . 4.500 2.423 2.231 2.608 . 0 0 "[ . 1]" 1
72 1 16 LYS H 1 16 LYS HB2 3.000 . 4.500 2.601 2.500 2.697 . 0 0 "[ . 1]" 1
73 1 16 LYS HB2 1 17 PHE H 3.000 . 4.500 3.926 3.421 4.318 . 0 0 "[ . 1]" 1
74 1 16 LYS H 1 16 LYS HB3 3.000 . 4.500 2.968 2.470 3.614 . 0 0 "[ . 1]" 1
75 1 16 LYS H 1 16 LYS HG2 3.000 . 4.500 3.517 1.995 4.473 . 0 0 "[ . 1]" 1
76 1 16 LYS HG2 1 17 PHE H 3.000 . 4.500 4.459 4.282 4.522 0.022 8 0 "[ . 1]" 1
77 1 16 LYS H 1 16 LYS HG3 3.000 . 4.500 4.047 3.141 4.493 . 0 0 "[ . 1]" 1
78 1 17 PHE HA 1 17 PHE HB3 3.000 . 4.500 2.753 2.608 2.850 . 0 0 "[ . 1]" 1
79 1 17 PHE HA 1 18 ASP H 3.000 . 4.500 3.387 3.330 3.437 . 0 0 "[ . 1]" 1
80 1 17 PHE HB2 1 17 PHE HD2 3.000 . 4.500 2.416 2.286 3.432 . 0 0 "[ . 1]" 1
81 1 17 PHE H 1 17 PHE HB2 3.000 . 4.500 2.321 2.208 2.458 . 0 0 "[ . 1]" 1
82 1 17 PHE HB2 1 18 ASP H 3.000 . 4.500 3.557 3.254 3.688 . 0 0 "[ . 1]" 1
83 1 17 PHE H 1 17 PHE HB3 3.000 . 4.500 3.431 3.256 3.650 . 0 0 "[ . 1]" 1
84 1 16 LYS H 1 17 PHE H 3.000 . 4.500 2.495 2.383 2.638 . 0 0 "[ . 1]" 1
85 1 18 ASP H 1 18 ASP QB 3.000 . 4.500 3.263 3.022 3.459 . 0 0 "[ . 1]" 1
86 1 18 ASP QB 1 19 LYS QG 3.000 . 4.500 3.868 2.964 5.683 1.183 10 1 "[ . +]" 1
87 1 18 ASP H 1 19 LYS H 3.000 . 4.500 2.614 2.569 2.658 . 0 0 "[ . 1]" 1
88 1 19 LYS HA 1 19 LYS HB3 3.000 . 4.500 2.548 2.335 3.024 . 0 0 "[ . 1]" 1
89 1 19 LYS HA 1 19 LYS QG 3.000 . 4.500 2.745 2.050 3.344 . 0 0 "[ . 1]" 1
90 1 19 LYS H 1 19 LYS HA 3.000 . 4.500 2.936 2.908 2.949 . 0 0 "[ . 1]" 1
91 1 19 LYS H 1 19 LYS HB2 3.000 . 4.500 3.140 2.475 3.838 . 0 0 "[ . 1]" 1
92 1 19 LYS H 1 19 LYS HB3 3.000 . 4.500 3.442 2.552 3.844 . 0 0 "[ . 1]" 1
93 1 19 LYS HB3 1 20 ASN H 3.000 . 4.500 4.274 4.045 4.507 0.007 10 0 "[ . 1]" 1
94 1 19 LYS H 1 19 LYS QG 3.000 . 4.500 2.935 2.090 4.071 . 0 0 "[ . 1]" 1
95 1 20 ASN H 1 20 ASN HA 3.000 . 4.500 2.905 2.890 2.925 . 0 0 "[ . 1]" 1
96 1 20 ASN H 1 20 ASN HB2 3.000 . 4.500 3.200 2.328 3.684 . 0 0 "[ . 1]" 1
97 1 20 ASN HB2 1 21 TYR H 3.000 . 4.500 3.746 3.009 4.388 . 0 0 "[ . 1]" 1
98 1 21 TYR H 1 22 GLU H 3.000 . 4.500 3.962 3.804 4.128 . 0 0 "[ . 1]" 1
99 1 21 TYR QB 1 21 TYR HE2 3.000 . 4.500 4.389 4.338 4.412 . 0 0 "[ . 1]" 1
100 1 21 TYR H 1 21 TYR QB 3.000 . 4.500 3.256 3.133 3.365 . 0 0 "[ . 1]" 1
101 1 21 TYR QB 1 22 GLU H 3.000 . 4.500 3.383 3.368 3.396 . 0 0 "[ . 1]" 1
102 1 21 TYR QB 1 26 ASP H 3.000 . 4.500 3.899 3.724 4.200 . 0 0 "[ . 1]" 1
103 1 21 TYR QB 1 21 TYR HD1 3.000 . 4.500 2.422 2.357 2.600 . 0 0 "[ . 1]" 1
104 1 21 TYR QB 1 22 GLU HA 3.000 . 4.500 4.784 4.711 4.816 0.316 6 0 "[ . 1]" 1
105 1 22 GLU HA 1 22 GLU HB3 3.000 . 4.500 2.822 2.438 2.904 . 0 0 "[ . 1]" 1
106 1 22 GLU HA 1 22 GLU HG2 3.000 . 4.500 2.638 2.004 3.591 . 0 0 "[ . 1]" 1
107 1 22 GLU HA 1 23 ALA H 3.000 . 4.500 2.495 2.483 2.511 . 0 0 "[ . 1]" 1
108 1 22 GLU H 1 22 GLU HB2 3.000 . 4.500 2.204 2.031 3.564 . 0 0 "[ . 1]" 1
109 1 22 GLU HB2 1 23 ALA H 3.000 . 4.500 3.509 1.979 3.703 . 0 0 "[ . 1]" 1
110 1 22 GLU H 1 22 GLU HB3 3.000 . 4.500 3.106 2.509 3.291 . 0 0 "[ . 1]" 1
111 1 22 GLU HB3 1 23 ALA H 3.000 . 4.500 2.495 2.218 3.478 . 0 0 "[ . 1]" 1
112 1 22 GLU H 1 22 GLU HG2 3.000 . 4.500 4.088 2.768 4.508 0.008 10 0 "[ . 1]" 1
113 1 22 GLU HG2 1 23 ALA MB 3.000 . 4.500 3.967 3.323 4.182 . 0 0 "[ . 1]" 1
114 1 23 ALA H 1 23 ALA HA 3.000 . 4.500 2.682 2.678 2.686 . 0 0 "[ . 1]" 1
115 1 23 ALA H 1 23 ALA MB 3.000 . 4.500 2.161 2.047 2.222 . 0 0 "[ . 1]" 1
116 1 23 ALA MB 1 24 GLU H 3.000 . 4.500 2.686 2.613 2.815 . 0 0 "[ . 1]" 1
117 1 24 GLU H 1 24 GLU HA 3.000 . 4.500 2.771 2.764 2.796 . 0 0 "[ . 1]" 1
118 1 24 GLU HA 1 27 LEU MD1 3.000 . 4.500 3.547 3.370 4.253 . 0 0 "[ . 1]" 1
119 1 24 GLU H 1 24 GLU HB2 3.000 . 4.500 2.380 2.162 2.793 . 0 0 "[ . 1]" 1
120 1 24 GLU H 1 24 GLU QG 3.000 . 4.500 3.064 2.038 4.013 . 0 0 "[ . 1]" 1
121 1 24 GLU QG 1 25 GLU QB 3.000 . 4.500 5.257 4.832 5.654 1.154 10 7 "[***-* * +]" 1
122 1 25 GLU HA 1 26 ASP H 3.000 . 4.500 3.470 3.440 3.478 . 0 0 "[ . 1]" 1
123 1 25 GLU H 1 25 GLU QB 3.000 . 4.500 2.094 2.079 2.113 . 0 0 "[ . 1]" 1
124 1 25 GLU QB 1 26 ASP H 3.000 . 4.500 2.760 2.684 3.002 . 0 0 "[ . 1]" 1
125 1 24 GLU H 1 25 GLU H 3.000 . 4.500 2.956 2.882 2.975 . 0 0 "[ . 1]" 1
126 1 25 GLU H 1 26 ASP H 3.000 . 4.500 2.333 2.313 2.391 . 0 0 "[ . 1]" 1
127 1 21 TYR HD1 1 26 ASP HA 3.000 . 4.500 3.546 3.266 4.652 0.152 10 0 "[ . 1]" 1
128 1 26 ASP HA 1 26 ASP HB2 3.000 . 4.500 2.963 2.949 3.004 . 0 0 "[ . 1]" 1
129 1 26 ASP H 1 26 ASP HA 3.000 . 4.500 2.761 2.749 2.794 . 0 0 "[ . 1]" 1
130 1 26 ASP H 1 26 ASP HB2 3.000 . 4.500 2.218 2.164 2.452 . 0 0 "[ . 1]" 1
131 1 26 ASP HB2 1 27 LEU HB2 3.000 . 4.500 4.675 4.515 4.728 0.228 7 0 "[ . 1]" 1
132 1 27 LEU HA 1 27 LEU HB2 3.000 . 4.500 2.661 2.647 2.690 . 0 0 "[ . 1]" 1
133 1 27 LEU H 1 27 LEU HA 3.000 . 4.500 2.724 2.721 2.730 . 0 0 "[ . 1]" 1
134 1 27 LEU HB2 1 27 LEU MD1 3.000 . 4.000 2.020 1.957 2.139 . 0 0 "[ . 1]" 1
135 1 27 LEU HB2 1 28 MET H 3.000 . 4.500 3.328 3.292 3.353 . 0 0 "[ . 1]" 1
136 1 27 LEU H 1 27 LEU MD1 3.000 . 4.500 3.607 3.549 3.687 . 0 0 "[ . 1]" 1
137 1 27 LEU HG 1 28 MET H 3.000 . 4.500 4.582 4.576 4.587 0.087 10 0 "[ . 1]" 1
138 1 26 ASP H 1 27 LEU H 3.000 . 4.500 2.814 2.719 2.879 . 0 0 "[ . 1]" 1
139 1 28 MET H 1 28 MET HB2 3.000 . 4.500 3.608 3.594 3.620 . 0 0 "[ . 1]" 1
140 1 25 GLU HG2 1 28 MET HG2 3.000 . 4.500 4.393 4.203 4.516 0.016 6 0 "[ . 1]" 1
141 1 28 MET H 1 28 MET HG2 3.000 . 4.500 2.124 1.959 2.403 . 0 0 "[ . 1]" 1
142 1 28 MET HG2 1 29 ARG H 3.000 . 4.500 2.492 1.985 2.981 . 0 0 "[ . 1]" 1
143 1 28 MET H 1 29 ARG H 3.000 . 4.500 2.388 2.322 2.410 . 0 0 "[ . 1]" 1
144 1 29 ARG HA 1 30 ARG H 3.000 . 4.500 3.485 3.465 3.540 . 0 0 "[ . 1]" 1
145 1 29 ARG H 1 29 ARG QB 3.000 . 4.500 2.132 1.926 2.178 . 0 0 "[ . 1]" 1
146 1 29 ARG QB 1 32 ILE H 3.000 . 4.500 4.135 4.069 4.461 . 0 0 "[ . 1]" 1
147 1 29 ARG H 1 29 ARG QG 3.000 . 4.500 2.958 2.820 3.612 . 0 0 "[ . 1]" 1
148 1 29 ARG QG 1 32 ILE H 3.000 . 4.500 4.622 4.418 4.689 0.189 2 0 "[ . 1]" 1
149 1 7 ASP H 1 30 ARG HA 3.000 . 4.500 4.591 4.566 4.642 0.142 10 0 "[ . 1]" 1
150 1 30 ARG HA 1 31 ARG H 3.000 . 4.500 3.491 3.477 3.503 . 0 0 "[ . 1]" 1
151 1 30 ARG HB3 1 31 ARG HG2 3.000 . 4.500 4.418 4.197 4.654 0.154 9 0 "[ . 1]" 1
152 1 29 ARG H 1 30 ARG QG 3.000 . 4.500 3.846 3.619 4.102 . 0 0 "[ . 1]" 1
153 1 30 ARG H 1 30 ARG QG 3.000 . 4.500 2.094 1.887 2.293 . 0 0 "[ . 1]" 1
154 1 30 ARG QG 1 31 ARG H 3.000 . 4.500 3.908 3.652 4.140 . 0 0 "[ . 1]" 1
155 1 30 ARG QG 1 33 TYR QD 3.000 . 4.500 5.349 4.674 5.989 1.489 10 8 "[*- *** **+]" 1
156 1 30 ARG QG 1 33 TYR QE 3.000 . 4.500 7.156 6.505 7.776 3.276 10 10 [**-******+] 1
157 1 27 LEU H 1 30 ARG H 3.000 . 4.500 4.427 4.396 4.559 0.059 10 0 "[ . 1]" 1
158 1 29 ARG H 1 30 ARG H 3.000 . 4.500 2.485 2.454 2.628 . 0 0 "[ . 1]" 1
159 1 30 ARG H 1 31 ARG H 3.000 . 4.500 2.661 2.643 2.683 . 0 0 "[ . 1]" 1
160 1 30 ARG H 1 33 TYR H 3.000 . 4.500 4.534 4.507 4.552 0.052 4 0 "[ . 1]" 1
161 1 31 ARG H 1 31 ARG HB2 3.000 . 4.500 2.638 2.557 2.789 . 0 0 "[ . 1]" 1
162 1 31 ARG H 1 31 ARG HG2 3.000 . 4.500 2.002 1.943 2.066 . 0 0 "[ . 1]" 1
163 1 31 ARG H 1 31 ARG HG3 3.000 . 4.500 3.311 2.669 3.551 . 0 0 "[ . 1]" 1
164 1 31 ARG H 1 32 ILE H 3.000 . 4.500 2.578 2.548 2.635 . 0 0 "[ . 1]" 1
165 1 32 ILE HA 1 32 ILE MD 3.000 . 4.500 2.225 2.013 2.274 . 0 0 "[ . 1]" 1
166 1 32 ILE H 1 32 ILE HA 3.000 . 4.500 2.909 2.897 2.919 . 0 0 "[ . 1]" 1
167 1 32 ILE HA 1 33 TYR H 3.000 . 4.500 3.416 3.407 3.423 . 0 0 "[ . 1]" 1
168 1 32 ILE HA 1 62 ALA MB 3.000 . 4.500 5.513 5.350 5.578 1.078 9 10 [********+-] 1
169 1 32 ILE HA 1 67 GLU QB 3.000 . 4.500 4.275 4.220 4.433 . 0 0 "[ . 1]" 1
170 1 32 ILE HB 1 33 TYR H 3.000 . 4.500 4.168 4.101 4.189 . 0 0 "[ . 1]" 1
171 1 32 ILE HB 1 61 LEU QD 3.000 . 4.500 4.536 4.527 4.551 0.051 7 0 "[ . 1]" 1
172 1 32 ILE H 1 32 ILE MD 3.000 . 4.500 4.228 4.158 4.243 . 0 0 "[ . 1]" 1
173 1 32 ILE MD 1 33 TYR H 3.000 . 4.500 3.949 3.918 3.972 . 0 0 "[ . 1]" 1
174 1 32 ILE MD 1 69 PHE QD 3.000 . 4.500 5.028 4.768 5.086 0.586 8 9 [-******+*1] 1
175 1 32 ILE QG 1 61 LEU QD 3.000 . 4.500 3.098 3.084 3.110 . 0 0 "[ . 1]" 1
176 1 32 ILE H 1 32 ILE QG 3.000 . 4.500 3.720 3.685 3.808 . 0 0 "[ . 1]" 1
177 1 32 ILE QG 1 61 LEU HB2 3.000 . 4.000 3.763 3.746 3.785 . 0 0 "[ . 1]" 1
178 1 32 ILE MG 1 61 LEU QD 3.000 . 4.500 4.676 4.669 4.709 0.209 10 0 "[ . 1]" 1
179 1 30 ARG H 1 32 ILE H 3.000 . 4.500 4.032 4.016 4.069 . 0 0 "[ . 1]" 1
180 1 32 ILE H 1 33 TYR H 3.000 . 4.500 2.233 2.197 2.251 . 0 0 "[ . 1]" 1
181 1 32 ILE H 1 33 TYR HA 3.000 . 4.500 4.845 4.818 4.873 0.373 10 0 "[ . 1]" 1
182 1 33 TYR HA 1 33 TYR QD 3.000 . 4.500 1.736 1.712 1.765 . 0 0 "[ . 1]" 1
183 1 33 TYR H 1 33 TYR HA 3.000 . 4.500 2.756 2.748 2.772 . 0 0 "[ . 1]" 1
184 1 33 TYR HA 1 34 ALA H 3.000 . 4.500 3.479 3.465 3.488 . 0 0 "[ . 1]" 1
185 1 30 ARG HB3 1 33 TYR QB 3.000 . 4.500 4.460 4.243 4.640 0.140 10 0 "[ . 1]" 1
186 1 33 TYR QB 1 33 TYR QE 3.000 . 4.500 3.990 3.982 3.994 . 0 0 "[ . 1]" 1
187 1 33 TYR H 1 33 TYR QB 3.000 . 4.500 2.236 2.196 2.258 . 0 0 "[ . 1]" 1
188 1 33 TYR QB 1 34 ALA H 3.000 . 4.500 2.849 2.804 2.902 . 0 0 "[ . 1]" 1
189 1 33 TYR H 1 33 TYR QD 3.000 . 4.500 4.086 4.078 4.090 . 0 0 "[ . 1]" 1
190 1 31 ARG H 1 33 TYR H 3.000 . 4.500 3.883 3.831 3.914 . 0 0 "[ . 1]" 1
191 1 34 ALA H 1 34 ALA HA 3.000 . 4.500 2.761 2.750 2.793 . 0 0 "[ . 1]" 1
192 1 34 ALA HA 1 37 LYS H 3.000 . 4.500 4.081 4.009 4.152 . 0 0 "[ . 1]" 1
193 1 34 ALA H 1 34 ALA MB 3.000 . 4.500 2.150 2.035 2.238 . 0 0 "[ . 1]" 1
194 1 33 TYR H 1 34 ALA H 3.000 . 4.500 2.643 2.605 2.675 . 0 0 "[ . 1]" 1
195 1 33 TYR QD 1 35 GLU HG2 3.000 . 4.500 4.784 4.703 4.846 0.346 9 0 "[ . 1]" 1
196 1 35 GLU H 1 35 GLU HG2 3.000 . 4.500 1.794 1.740 1.835 . 0 0 "[ . 1]" 1
197 1 34 ALA H 1 35 GLU H 3.000 . 4.500 2.843 2.764 2.872 . 0 0 "[ . 1]" 1
198 1 35 GLU H 1 36 SER H 3.000 . 4.500 2.687 2.612 2.748 . 0 0 "[ . 1]" 1
199 1 36 SER H 1 36 SER HB2 3.000 . 4.500 3.197 2.205 3.539 . 0 0 "[ . 1]" 1
200 1 37 LYS H 1 37 LYS HA 3.000 . 4.500 2.812 2.800 2.821 . 0 0 "[ . 1]" 1
201 1 37 LYS HA 1 39 ARG H 3.000 . 4.500 3.919 3.729 4.075 . 0 0 "[ . 1]" 1
202 1 37 LYS HB2 1 37 LYS HD2 3.000 . 4.500 3.373 2.349 3.650 . 0 0 "[ . 1]" 1
203 1 37 LYS HB2 1 38 ALA H 3.000 . 4.500 2.737 2.662 2.822 . 0 0 "[ . 1]" 1
204 1 37 LYS HB2 1 40 ILE HB 3.000 . 4.500 4.524 4.451 4.575 0.075 3 0 "[ . 1]" 1
205 1 37 LYS HB2 1 40 ILE H 3.000 . 4.500 4.783 4.749 4.876 0.376 10 0 "[ . 1]" 1
206 1 37 LYS H 1 37 LYS HD2 3.000 . 4.500 2.285 1.945 2.436 . 0 0 "[ . 1]" 1
207 1 37 LYS HD2 1 38 ALA H 3.000 . 4.500 4.456 4.329 4.528 0.028 3 0 "[ . 1]" 1
208 1 37 LYS H 1 37 LYS HG2 3.000 . 4.500 2.375 1.936 3.966 . 0 0 "[ . 1]" 1
209 1 38 ALA H 1 38 ALA HA 3.000 . 4.500 2.776 2.764 2.787 . 0 0 "[ . 1]" 1
210 1 38 ALA H 1 38 ALA MB 3.000 . 4.500 2.106 2.073 2.137 . 0 0 "[ . 1]" 1
211 1 37 LYS H 1 38 ALA H 3.000 . 4.500 2.652 2.609 2.697 . 0 0 "[ . 1]" 1
212 1 38 ALA H 1 39 ARG H 3.000 . 4.500 2.591 2.559 2.623 . 0 0 "[ . 1]" 1
213 1 39 ARG H 1 39 ARG HB2 3.000 . 4.500 2.608 2.581 2.632 . 0 0 "[ . 1]" 1
214 1 39 ARG HB2 1 40 ILE H 3.000 . 4.500 2.746 2.737 2.753 . 0 0 "[ . 1]" 1
215 1 39 ARG HB2 1 41 GLU H 3.000 . 4.500 4.780 4.772 4.790 0.290 7 0 "[ . 1]" 1
216 1 39 ARG H 1 39 ARG HG2 3.000 . 4.500 1.913 1.856 1.953 . 0 0 "[ . 1]" 1
217 1 39 ARG H 1 40 ILE H 3.000 . 4.500 2.453 2.418 2.485 . 0 0 "[ . 1]" 1
218 1 40 ILE HA 1 40 ILE MD 3.000 . 4.500 1.868 1.848 1.901 . 0 0 "[ . 1]" 1
219 1 40 ILE H 1 40 ILE HA 3.000 . 4.500 2.835 2.805 2.848 . 0 0 "[ . 1]" 1
220 1 40 ILE HA 1 41 GLU H 3.000 . 4.500 3.404 3.398 3.409 . 0 0 "[ . 1]" 1
221 1 40 ILE HA 1 43 HIS QB 3.000 . 4.500 4.578 4.539 4.633 0.133 2 0 "[ . 1]" 1
222 1 40 ILE HA 1 44 ASN H 3.000 . 4.500 4.471 4.446 4.506 0.006 3 0 "[ . 1]" 1
223 1 40 ILE HA 1 57 GLY H 3.000 . 4.500 3.980 3.929 4.062 . 0 0 "[ . 1]" 1
224 1 40 ILE HA 1 58 ILE H 3.000 . 4.500 4.060 3.967 4.195 . 0 0 "[ . 1]" 1
225 1 40 ILE HB 1 40 ILE MD 3.000 . 4.000 3.070 3.062 3.089 . 0 0 "[ . 1]" 1
226 1 40 ILE H 1 40 ILE HB 3.000 . 4.500 2.431 2.400 2.456 . 0 0 "[ . 1]" 1
227 1 40 ILE HB 1 41 GLU H 3.000 . 4.500 2.840 2.824 2.866 . 0 0 "[ . 1]" 1
228 1 40 ILE HB 1 42 GLU QB 3.000 . 4.500 5.584 5.548 5.641 1.141 2 10 [*+****-***] 1
229 1 40 ILE MD 1 41 GLU H 3.000 . 4.500 3.866 3.847 3.888 . 0 0 "[ . 1]" 1
230 1 40 ILE HG12 1 41 GLU H 3.000 . 4.500 4.500 4.458 4.526 0.026 2 0 "[ . 1]" 1
231 1 41 GLU H 1 41 GLU HA 3.000 . 4.500 2.877 2.870 2.881 . 0 0 "[ . 1]" 1
232 1 41 GLU HA 1 44 ASN H 3.000 . 4.500 4.015 3.939 4.055 . 0 0 "[ . 1]" 1
233 1 39 ARG H 1 42 GLU QB 3.000 . 4.500 4.235 4.113 4.332 . 0 0 "[ . 1]" 1
234 1 40 ILE MD 1 42 GLU QB 3.000 . 4.500 3.948 3.913 3.985 . 0 0 "[ . 1]" 1
235 1 41 GLU H 1 42 GLU H 3.000 . 4.500 2.275 2.243 2.300 . 0 0 "[ . 1]" 1
236 1 42 GLU HG2 1 43 HIS HA 3.000 . 4.500 3.857 3.781 3.945 . 0 0 "[ . 1]" 1
237 1 43 HIS H 1 43 HIS HA 3.000 . 4.500 2.871 2.869 2.873 . 0 0 "[ . 1]" 1
238 1 43 HIS QB 1 44 ASN QB 3.000 . 4.500 4.198 4.186 4.209 . 0 0 "[ . 1]" 1
239 1 43 HIS QB 1 44 ASN H 3.000 . 4.500 2.753 2.721 2.790 . 0 0 "[ . 1]" 1
240 1 42 GLU H 1 43 HIS H 3.000 . 4.500 3.189 3.183 3.194 . 0 0 "[ . 1]" 1
241 1 43 HIS H 1 44 ASN H 3.000 . 4.500 2.403 2.394 2.415 . 0 0 "[ . 1]" 1
242 1 44 ASN H 1 44 ASN HA 3.000 . 4.500 2.789 2.779 2.797 . 0 0 "[ . 1]" 1
243 1 44 ASN QB 1 44 ASN HD21 3.000 . 4.500 2.168 2.164 2.174 . 0 0 "[ . 1]" 1
244 1 44 ASN H 1 44 ASN QB 3.000 . 4.500 2.048 2.025 2.062 . 0 0 "[ . 1]" 1
245 1 44 ASN QB 1 45 ARG H 3.000 . 4.500 2.966 2.951 2.991 . 0 0 "[ . 1]" 1
246 1 44 ASN H 1 45 ARG H 3.000 . 4.500 2.634 2.618 2.655 . 0 0 "[ . 1]" 1
247 1 44 ASN H 1 45 ARG QB 3.000 . 4.500 4.452 4.444 4.458 . 0 0 "[ . 1]" 1
248 1 45 ARG H 1 45 ARG QB 3.000 . 4.500 2.169 2.157 2.177 . 0 0 "[ . 1]" 1
249 1 45 ARG H 1 45 ARG HG2 3.000 . 4.500 3.141 3.109 3.170 . 0 0 "[ . 1]" 1
250 1 46 LYS H 1 46 LYS HA 3.000 . 4.500 2.817 2.816 2.819 . 0 0 "[ . 1]" 1
251 1 46 LYS QB 1 47 PHE QD 3.000 . 4.500 3.544 3.469 3.637 . 0 0 "[ . 1]" 1
252 1 46 LYS QB 1 48 GLU H 3.000 . 4.500 3.878 3.864 3.892 . 0 0 "[ . 1]" 1
253 1 46 LYS H 1 46 LYS QB 3.000 . 4.500 1.864 1.857 1.872 . 0 0 "[ . 1]" 1
254 1 46 LYS QB 1 48 GLU HB2 3.000 . 4.500 4.541 4.524 4.553 0.053 8 0 "[ . 1]" 1
255 1 46 LYS QB 1 50 GLY H 3.000 . 4.500 6.349 6.338 6.363 1.863 8 10 [*******+-*] 1
256 1 46 LYS H 1 46 LYS HG2 3.000 . 4.500 4.380 4.353 4.453 . 0 0 "[ . 1]" 1
257 1 46 LYS H 1 46 LYS HG3 3.000 . 4.500 3.505 3.459 3.684 . 0 0 "[ . 1]" 1
258 1 45 ARG H 1 46 LYS H 3.000 . 4.500 2.233 2.221 2.250 . 0 0 "[ . 1]" 1
259 1 47 PHE HA 1 54 TRP HE1 3.000 . 4.500 3.102 3.058 3.132 . 0 0 "[ . 1]" 1
260 1 47 PHE HA 1 49 LYS H 3.000 . 4.500 3.093 3.083 3.113 . 0 0 "[ . 1]" 1
261 1 47 PHE H 1 47 PHE QB 3.000 . 4.500 2.651 2.632 2.676 . 0 0 "[ . 1]" 1
262 1 47 PHE QB 1 49 LYS H 3.000 . 4.500 4.270 4.264 4.290 . 0 0 "[ . 1]" 1
263 1 47 PHE QB 1 50 GLY H 3.000 . 4.500 4.382 4.365 4.391 . 0 0 "[ . 1]" 1
264 1 47 PHE QB 1 48 GLU H 3.000 . 4.500 3.347 3.342 3.350 . 0 0 "[ . 1]" 1
265 1 47 PHE QB 1 51 GLU QG 3.000 . 4.500 6.212 6.143 6.273 1.773 10 10 [*-*******+] 1
266 1 47 PHE H 1 49 LYS H 3.000 . 4.500 3.583 3.565 3.636 . 0 0 "[ . 1]" 1
267 1 47 PHE H 1 48 GLU HA 3.000 . 4.500 4.771 4.765 4.778 0.278 8 0 "[ . 1]" 1
268 1 48 GLU HA 1 48 GLU QG 3.000 . 4.500 2.245 2.101 2.322 . 0 0 "[ . 1]" 1
269 1 48 GLU H 1 48 GLU HA 3.000 . 4.500 2.728 2.723 2.729 . 0 0 "[ . 1]" 1
270 1 47 PHE QD 1 48 GLU HB2 3.000 . 4.500 4.150 4.132 4.164 . 0 0 "[ . 1]" 1
271 1 48 GLU HB2 1 49 LYS H 3.000 . 4.500 3.470 3.443 3.498 . 0 0 "[ . 1]" 1
272 1 49 LYS HA 1 49 LYS HB2 3.000 . 4.500 2.756 2.615 2.990 . 0 0 "[ . 1]" 1
273 1 49 LYS HA 1 49 LYS HG2 3.000 . 4.500 2.522 2.102 3.653 . 0 0 "[ . 1]" 1
274 1 49 LYS H 1 49 LYS HA 3.000 . 4.500 2.911 2.910 2.915 . 0 0 "[ . 1]" 1
275 1 49 LYS HA 1 50 GLY H 3.000 . 4.500 3.097 3.083 3.104 . 0 0 "[ . 1]" 1
276 1 49 LYS HB2 1 49 LYS HG2 3.000 . 4.500 2.774 2.377 2.997 . 0 0 "[ . 1]" 1
277 1 49 LYS H 1 49 LYS HB2 3.000 . 4.500 2.378 2.279 2.535 . 0 0 "[ . 1]" 1
278 1 48 GLU H 1 49 LYS H 3.000 . 4.500 2.607 2.596 2.647 . 0 0 "[ . 1]" 1
279 1 49 LYS H 1 50 GLY H 3.000 . 4.500 2.567 2.547 2.578 . 0 0 "[ . 1]" 1
280 1 50 GLY H 1 50 GLY HA3 3.000 . 4.500 2.795 2.792 2.799 . 0 0 "[ . 1]" 1
281 1 51 GLU HA 1 52 VAL H 3.000 . 4.500 3.555 3.554 3.558 . 0 0 "[ . 1]" 1
282 1 47 PHE H 1 51 GLU HB2 3.000 . 4.500 4.785 4.776 4.792 0.292 5 0 "[ . 1]" 1
283 1 51 GLU H 1 51 GLU HB2 3.000 . 4.500 2.019 2.006 2.025 . 0 0 "[ . 1]" 1
284 1 51 GLU H 1 51 GLU HB3 3.000 . 4.500 3.065 3.051 3.070 . 0 0 "[ . 1]" 1
285 1 51 GLU H 1 52 VAL H 3.000 . 4.500 2.563 2.547 2.590 . 0 0 "[ . 1]" 1
286 1 52 VAL HA 1 52 VAL QG 3.000 . 4.500 2.648 2.647 2.649 . 0 0 "[ . 1]" 1
287 1 52 VAL H 1 52 VAL HA 3.000 . 4.500 2.877 2.876 2.878 . 0 0 "[ . 1]" 1
288 1 52 VAL H 1 52 VAL HB 3.000 . 4.500 3.918 3.914 3.922 . 0 0 "[ . 1]" 1
289 1 52 VAL HB 1 53 THR H 3.000 . 4.500 2.868 2.849 2.883 . 0 0 "[ . 1]" 1
290 1 52 VAL HB 1 54 TRP H 3.000 . 4.500 5.277 5.269 5.285 0.785 8 10 [******-+**] 1
291 1 52 VAL H 1 52 VAL QG 3.000 . 4.500 2.372 2.366 2.384 . 0 0 "[ . 1]" 1
292 1 52 VAL QG 1 53 THR H 3.000 . 4.500 1.860 1.849 1.864 . 0 0 "[ . 1]" 1
293 1 52 VAL QG 1 54 TRP H 3.000 . 4.500 2.329 2.318 2.339 . 0 0 "[ . 1]" 1
294 1 47 PHE QD 1 52 VAL QG 3.000 . 4.500 4.163 4.159 4.167 . 0 0 "[ . 1]" 1
295 1 52 VAL H 1 53 THR H 3.000 . 4.500 4.264 4.262 4.265 . 0 0 "[ . 1]" 1
296 1 52 VAL H 1 53 THR HB 3.000 . 4.500 5.348 5.341 5.359 0.859 6 10 [*****+-***] 1
297 1 53 THR H 1 53 THR HB 3.000 . 4.500 2.851 2.845 2.859 . 0 0 "[ . 1]" 1
298 1 53 THR HB 1 54 TRP H 3.000 . 4.500 4.417 4.413 4.423 . 0 0 "[ . 1]" 1
299 1 53 THR H 1 53 THR MG 3.000 . 4.500 2.115 2.083 2.160 . 0 0 "[ . 1]" 1
300 1 49 LYS H 1 54 TRP HE1 3.000 . 4.500 4.651 4.637 4.670 0.170 9 0 "[ . 1]" 1
301 1 54 TRP H 1 54 TRP HE1 3.000 . 4.500 3.945 3.937 3.957 . 0 0 "[ . 1]" 1
302 1 53 THR H 1 54 TRP H 3.000 . 4.500 3.818 3.815 3.824 . 0 0 "[ . 1]" 1
303 1 54 TRP HB2 1 55 LYS H 3.000 . 4.500 3.266 3.143 3.314 . 0 0 "[ . 1]" 1
304 1 47 PHE QD 1 55 LYS HG2 3.000 . 4.500 4.500 4.496 4.504 0.004 2 0 "[ . 1]" 1
305 1 55 LYS H 1 55 LYS HA 3.000 . 4.500 2.939 2.938 2.941 . 0 0 "[ . 1]" 1
306 1 55 LYS HA 1 56 MET H 3.000 . 4.500 2.197 2.188 2.202 . 0 0 "[ . 1]" 1
307 1 55 LYS H 1 55 LYS HB2 3.000 . 4.500 3.483 3.452 3.499 . 0 0 "[ . 1]" 1
308 1 55 LYS HB2 1 56 MET H 3.000 . 4.500 2.577 2.549 2.625 . 0 0 "[ . 1]" 1
309 1 55 LYS H 1 55 LYS HG2 3.000 . 4.500 2.170 2.114 2.281 . 0 0 "[ . 1]" 1
310 1 55 LYS HG2 1 56 MET H 3.000 . 4.500 4.750 4.740 4.756 0.256 7 0 "[ . 1]" 1
311 1 55 LYS H 1 55 LYS HG3 3.000 . 4.500 2.519 2.497 2.563 . 0 0 "[ . 1]" 1
312 1 54 TRP HB2 1 55 LYS HA 3.000 . 4.500 4.457 4.410 4.483 . 0 0 "[ . 1]" 1
313 1 56 MET HA 1 56 MET HB2 3.000 . 4.500 2.699 2.687 2.727 . 0 0 "[ . 1]" 1
314 1 56 MET HA 1 56 MET HB3 3.000 . 4.500 2.280 2.271 2.285 . 0 0 "[ . 1]" 1
315 1 56 MET HA 1 56 MET HG2 3.000 . 4.500 4.217 4.202 4.224 . 0 0 "[ . 1]" 1
316 1 56 MET H 1 56 MET HA 3.000 . 4.500 2.822 2.820 2.824 . 0 0 "[ . 1]" 1
317 1 55 LYS HB2 1 56 MET HB2 3.000 . 4.500 5.000 4.990 5.018 0.518 4 3 "[ +. * -1]" 1
318 1 56 MET H 1 56 MET HB2 3.000 . 4.500 3.425 3.401 3.435 . 0 0 "[ . 1]" 1
319 1 40 ILE MD 1 56 MET HB3 3.000 . 4.500 2.826 2.770 2.857 . 0 0 "[ . 1]" 1
320 1 56 MET H 1 56 MET HB3 3.000 . 4.500 3.030 3.013 3.075 . 0 0 "[ . 1]" 1
321 1 40 ILE MD 1 56 MET HG2 3.000 . 4.500 3.118 3.057 3.209 . 0 0 "[ . 1]" 1
322 1 56 MET H 1 56 MET HG2 3.000 . 4.500 3.278 3.249 3.296 . 0 0 "[ . 1]" 1
323 1 57 GLY QA 1 58 ILE MD 3.000 . 4.500 4.994 4.890 5.111 0.611 9 4 "[ *. -*+1]" 1
324 1 57 GLY QA 1 58 ILE H 3.000 . 4.500 2.945 2.941 2.947 . 0 0 "[ . 1]" 1
325 1 58 ILE HA 1 58 ILE MD 3.000 . 4.500 2.368 2.325 2.450 . 0 0 "[ . 1]" 1
326 1 58 ILE HA 1 59 ASN H 3.000 . 4.500 2.265 2.212 2.296 . 0 0 "[ . 1]" 1
327 1 57 GLY H 1 58 ILE HB 3.000 . 4.500 4.805 4.783 4.828 0.328 10 0 "[ . 1]" 1
328 1 58 ILE HB 1 58 ILE MD 3.000 . 4.500 3.204 3.194 3.209 . 0 0 "[ . 1]" 1
329 1 58 ILE H 1 58 ILE HB 3.000 . 4.500 3.454 3.391 3.508 . 0 0 "[ . 1]" 1
330 1 37 LYS H 1 58 ILE MD 3.000 . 4.500 4.095 4.053 4.155 . 0 0 "[ . 1]" 1
331 1 58 ILE MD 1 59 ASN H 3.000 . 4.500 4.246 4.113 4.269 . 0 0 "[ . 1]" 1
332 1 58 ILE HB 1 59 ASN HA 3.000 . 4.500 4.843 4.818 4.867 0.367 9 0 "[ . 1]" 1
333 1 58 ILE H 1 59 ASN HA 3.000 . 4.500 4.850 4.834 4.866 0.366 9 0 "[ . 1]" 1
334 1 59 ASN H 1 59 ASN HA 3.000 . 4.500 2.765 2.750 2.798 . 0 0 "[ . 1]" 1
335 1 59 ASN HB2 1 61 LEU H 3.000 . 4.500 4.038 3.676 4.409 . 0 0 "[ . 1]" 1
336 1 59 ASN H 1 59 ASN HB3 3.000 . 4.500 3.594 3.570 3.609 . 0 0 "[ . 1]" 1
337 1 60 HIS H 1 60 HIS QB 3.000 . 4.500 2.468 2.058 2.622 . 0 0 "[ . 1]" 1
338 1 61 LEU HA 1 61 LEU QD 3.000 . 4.500 3.130 3.118 3.140 . 0 0 "[ . 1]" 1
339 1 61 LEU H 1 61 LEU HA 3.000 . 4.500 2.829 2.822 2.840 . 0 0 "[ . 1]" 1
340 1 61 LEU HA 1 62 ALA H 3.000 . 4.500 3.349 3.340 3.364 . 0 0 "[ . 1]" 1
341 1 61 LEU HB2 1 61 LEU HG 3.000 . 4.500 2.240 2.232 2.243 . 0 0 "[ . 1]" 1
342 1 61 LEU H 1 61 LEU HB2 3.000 . 4.500 3.658 3.650 3.664 . 0 0 "[ . 1]" 1
343 1 61 LEU H 1 61 LEU HG 3.000 . 4.500 4.080 4.042 4.154 . 0 0 "[ . 1]" 1
344 1 61 LEU HG 1 69 PHE QD 3.000 . 4.500 4.115 4.043 4.166 . 0 0 "[ . 1]" 1
345 1 61 LEU H 1 62 ALA H 3.000 . 4.500 2.723 2.696 2.747 . 0 0 "[ . 1]" 1
346 1 62 ALA H 1 62 ALA HA 3.000 . 4.500 2.782 2.775 2.787 . 0 0 "[ . 1]" 1
347 1 62 ALA HA 1 63 ASP H 3.000 . 4.500 3.218 3.212 3.225 . 0 0 "[ . 1]" 1
348 1 33 TYR QD 1 62 ALA MB 3.000 . 4.500 3.297 3.095 3.434 . 0 0 "[ . 1]" 1
349 1 33 TYR QE 1 62 ALA MB 3.000 . 4.500 3.704 3.509 3.816 . 0 0 "[ . 1]" 1
350 1 62 ALA H 1 62 ALA MB 3.000 . 4.500 2.322 2.308 2.333 . 0 0 "[ . 1]" 1
351 1 62 ALA H 1 63 ASP H 3.000 . 4.500 2.767 2.744 2.806 . 0 0 "[ . 1]" 1
352 1 32 ILE HB 1 63 ASP HA 3.000 . 4.500 4.832 4.738 4.858 0.358 9 0 "[ . 1]" 1
353 1 32 ILE MD 1 63 ASP HA 3.000 . 4.500 3.598 3.573 3.690 . 0 0 "[ . 1]" 1
354 1 33 TYR H 1 63 ASP HA 3.000 . 4.500 3.053 2.983 3.326 . 0 0 "[ . 1]" 1
355 1 63 ASP H 1 63 ASP HA 3.000 . 4.500 2.909 2.889 2.913 . 0 0 "[ . 1]" 1
356 1 63 ASP HA 1 64 LEU H 3.000 . 4.500 3.435 3.423 3.446 . 0 0 "[ . 1]" 1
357 1 33 TYR QD 1 63 ASP QB 3.000 . 4.500 3.991 3.941 4.137 . 0 0 "[ . 1]" 1
358 1 33 TYR QE 1 63 ASP QB 3.000 . 4.500 4.337 4.291 4.385 . 0 0 "[ . 1]" 1
359 1 62 ALA H 1 63 ASP QB 3.000 . 4.500 4.349 4.328 4.370 . 0 0 "[ . 1]" 1
360 1 63 ASP H 1 63 ASP QB 3.000 . 4.500 2.463 2.454 2.470 . 0 0 "[ . 1]" 1
361 1 63 ASP QB 1 65 THR H 3.000 . 4.500 5.610 5.580 5.656 1.156 10 10 [**-******+] 1
362 1 63 ASP H 1 64 LEU H 3.000 . 4.500 1.621 1.609 1.642 . 0 0 "[ . 1]" 1
363 1 32 ILE MD 1 64 LEU HA 3.000 . 4.500 4.239 4.058 4.266 . 0 0 "[ . 1]" 1
364 1 64 LEU HA 1 64 LEU MD1 3.000 . 4.500 3.683 3.671 3.699 . 0 0 "[ . 1]" 1
365 1 64 LEU H 1 64 LEU HA 3.000 . 4.500 2.914 2.902 2.919 . 0 0 "[ . 1]" 1
366 1 64 LEU H 1 64 LEU QB 3.000 . 4.500 3.091 3.076 3.177 . 0 0 "[ . 1]" 1
367 1 63 ASP H 1 64 LEU MD1 3.000 . 4.500 4.385 4.378 4.397 . 0 0 "[ . 1]" 1
368 1 64 LEU H 1 64 LEU MD1 3.000 . 4.500 3.293 3.285 3.302 . 0 0 "[ . 1]" 1
369 1 64 LEU MD1 1 65 THR H 3.000 . 4.500 4.181 4.157 4.210 . 0 0 "[ . 1]" 1
370 1 64 LEU H 1 64 LEU HG 3.000 . 4.500 2.000 1.959 2.054 . 0 0 "[ . 1]" 1
371 1 32 ILE MD 1 65 THR HA 3.000 . 4.500 3.536 3.132 3.588 . 0 0 "[ . 1]" 1
372 1 64 LEU HG 1 65 THR HA 3.000 . 4.500 4.874 4.857 4.903 0.403 10 0 "[ . 1]" 1
373 1 65 THR HA 1 65 THR HB 3.000 . 4.500 2.785 2.782 2.791 . 0 0 "[ . 1]" 1
374 1 65 THR H 1 65 THR HB 3.000 . 4.500 3.445 3.440 3.449 . 0 0 "[ . 1]" 1
375 1 65 THR HB 1 66 PRO HA 3.000 . 4.500 4.518 4.507 4.523 0.023 2 0 "[ . 1]" 1
376 1 66 PRO HA 1 67 GLU H 3.000 . 4.500 3.518 3.508 3.522 . 0 0 "[ . 1]" 1
377 1 65 THR HB 1 66 PRO HB2 3.000 . 4.500 4.300 4.283 4.312 . 0 0 "[ . 1]" 1
378 1 66 PRO HB2 1 67 GLU H 3.000 . 4.500 3.134 3.119 3.187 . 0 0 "[ . 1]" 1
379 1 66 PRO HG2 1 68 GLU H 3.000 . 4.500 4.891 4.876 4.956 0.456 10 0 "[ . 1]" 1
380 1 67 GLU H 1 67 GLU HA 3.000 . 4.500 2.805 2.792 2.808 . 0 0 "[ . 1]" 1
381 1 67 GLU H 1 67 GLU QB 3.000 . 4.500 2.843 2.721 2.862 . 0 0 "[ . 1]" 1
382 1 32 ILE MD 1 67 GLU HG2 3.000 . 4.500 3.491 3.461 3.518 . 0 0 "[ . 1]" 1
383 1 67 GLU H 1 67 GLU HG2 3.000 . 4.500 1.998 1.986 2.068 . 0 0 "[ . 1]" 1
384 1 67 GLU HG2 1 68 GLU H 3.000 . 4.500 2.792 2.734 3.175 . 0 0 "[ . 1]" 1
385 1 68 GLU H 1 68 GLU HA 3.000 . 4.500 2.880 2.876 2.887 . 0 0 "[ . 1]" 1
386 1 68 GLU H 1 68 GLU HB2 3.000 . 4.500 2.592 2.085 2.665 . 0 0 "[ . 1]" 1
387 1 32 ILE MG 1 68 GLU HG2 3.000 . 4.500 4.483 4.430 4.577 0.077 10 0 "[ . 1]" 1
388 1 68 GLU H 1 68 GLU HG2 3.000 . 4.500 4.456 4.424 4.605 0.105 10 0 "[ . 1]" 1
389 1 68 GLU HG2 1 69 PHE H 3.000 . 4.500 4.285 4.213 4.545 0.045 10 0 "[ . 1]" 1
390 1 68 GLU H 1 68 GLU HG3 3.000 . 4.500 4.540 4.141 4.594 0.094 9 0 "[ . 1]" 1
391 1 68 GLU HG3 1 69 PHE H 3.000 . 4.500 4.516 4.495 4.568 0.068 10 0 "[ . 1]" 1
392 1 67 GLU H 1 68 GLU H 3.000 . 4.500 2.591 2.580 2.648 . 0 0 "[ . 1]" 1
393 1 68 GLU H 1 69 PHE H 3.000 . 4.500 2.392 2.353 2.405 . 0 0 "[ . 1]" 1
394 1 69 PHE HA 1 69 PHE HB2 3.000 . 4.500 2.951 2.945 2.965 . 0 0 "[ . 1]" 1
395 1 69 PHE H 1 69 PHE HA 3.000 . 4.500 2.731 2.720 2.740 . 0 0 "[ . 1]" 1
396 1 69 PHE HA 1 72 ARG H 3.000 . 4.500 3.811 3.364 3.919 . 0 0 "[ . 1]" 1
397 1 69 PHE HB2 1 69 PHE QD 3.000 . 4.500 2.354 2.350 2.358 . 0 0 "[ . 1]" 1
398 1 69 PHE H 1 69 PHE HB2 3.000 . 4.500 2.106 2.091 2.148 . 0 0 "[ . 1]" 1
399 1 70 ALA H 1 70 ALA HA 3.000 . 4.500 2.882 2.880 2.886 . 0 0 "[ . 1]" 1
400 1 71 GLN H 1 71 GLN HA 3.000 . 4.500 2.917 2.870 2.951 . 0 0 "[ . 1]" 1
401 1 71 GLN HA 1 75 LYS H 3.000 . 4.500 4.149 3.750 4.530 0.030 8 0 "[ . 1]" 1
402 1 25 GLU HG2 1 72 ARG HA 3.000 . 4.500 4.430 4.092 4.518 0.018 4 0 "[ . 1]" 1
403 1 68 GLU HG2 1 72 ARG HA 3.000 . 4.500 4.542 4.523 4.584 0.084 10 0 "[ . 1]" 1
404 1 72 ARG H 1 72 ARG HB2 3.000 . 4.500 3.580 2.840 3.670 . 0 0 "[ . 1]" 1
405 1 69 PHE H 1 72 ARG HG2 3.000 . 4.500 4.027 3.748 4.615 0.115 10 0 "[ . 1]" 1
406 1 72 ARG H 1 72 ARG HG2 3.000 . 4.500 3.197 2.758 4.524 0.024 10 0 "[ . 1]" 1
407 1 73 SER HB2 1 74 GLY H 3.000 . 4.500 4.183 2.876 4.517 0.017 1 0 "[ . 1]" 1
408 1 73 SER H 1 73 SER HB3 3.000 . 4.500 3.684 3.119 3.966 . 0 0 "[ . 1]" 1
409 1 74 GLY H 1 74 GLY HA3 3.000 . 4.500 2.509 2.302 2.819 . 0 0 "[ . 1]" 1
410 1 75 LYS H 1 75 LYS HA 3.000 . 4.500 2.787 2.273 2.946 . 0 0 "[ . 1]" 1
411 1 75 LYS HA 1 76 LYS H 3.000 . 4.500 2.832 2.138 3.570 . 0 0 "[ . 1]" 1
412 1 75 LYS H 1 75 LYS HB2 3.000 . 4.500 2.884 2.181 3.676 . 0 0 "[ . 1]" 1
413 1 76 LYS H 1 76 LYS HA 3.000 . 4.500 2.645 2.268 2.945 . 0 0 "[ . 1]" 1
414 1 2 MET H 1 2 MET HB2 4.000 . 5.500 2.581 2.113 3.648 . 0 0 "[ . 1]" 1
415 1 2 MET H 1 2 MET HG2 4.000 . 5.500 3.926 2.060 4.778 . 0 0 "[ . 1]" 1
416 1 7 ASP HA 1 10 TRP H 4.000 . 5.500 3.336 3.300 3.401 . 0 0 "[ . 1]" 1
417 1 11 VAL HA 1 12 GLU H 4.000 . 5.500 3.501 3.484 3.512 . 0 0 "[ . 1]" 1
418 1 12 GLU H 1 12 GLU HG2 4.000 . 5.500 4.243 3.326 4.615 . 0 0 "[ . 1]" 1
419 1 10 TRP H 1 12 GLU H 4.000 . 5.500 4.310 4.217 4.426 . 0 0 "[ . 1]" 1
420 1 18 ASP H 1 20 ASN H 4.000 . 5.500 5.512 5.501 5.536 0.036 6 0 "[ . 1]" 1
421 1 22 GLU HG2 1 23 ALA H 4.000 . 5.500 2.739 2.122 3.454 . 0 0 "[ . 1]" 1
422 1 25 GLU HG2 1 26 ASP H 4.000 . 5.500 4.897 4.793 5.213 . 0 0 "[ . 1]" 1
423 1 28 MET HB2 1 31 ARG HG2 4.000 . 5.500 5.385 4.768 5.520 0.020 5 0 "[ . 1]" 1
424 1 29 ARG QG 1 32 ILE HB 4.000 . 5.500 4.901 4.841 4.961 . 0 0 "[ . 1]" 1
425 1 30 ARG HB3 1 33 TYR H 4.000 . 5.500 5.453 5.386 5.632 0.132 10 0 "[ . 1]" 1
426 1 31 ARG HA 1 31 ARG HG2 4.000 . 5.500 3.027 2.789 3.348 . 0 0 "[ . 1]" 1
427 1 33 TYR HA 1 33 TYR QE 4.000 . 5.500 4.019 4.006 4.037 . 0 0 "[ . 1]" 1
428 1 40 ILE H 1 40 ILE MD 4.000 . 5.500 2.167 2.083 2.228 . 0 0 "[ . 1]" 1
429 1 40 ILE MD 1 58 ILE H 4.000 . 5.500 2.021 1.946 2.217 . 0 0 "[ . 1]" 1
430 1 40 ILE H 1 41 GLU H 4.000 . 5.500 2.402 2.369 2.496 . 0 0 "[ . 1]" 1
431 1 41 GLU H 1 42 GLU HA 4.000 . 5.500 4.838 4.810 4.859 . 0 0 "[ . 1]" 1
432 1 42 GLU H 1 42 GLU HG2 4.000 . 5.500 4.440 4.416 4.468 . 0 0 "[ . 1]" 1
433 1 46 LYS QB 1 51 GLU H 4.000 . 5.500 5.325 5.296 5.344 . 0 0 "[ . 1]" 1
434 1 48 GLU H 1 48 GLU QG 4.000 . 5.500 3.235 3.212 3.305 . 0 0 "[ . 1]" 1
435 1 47 PHE H 1 48 GLU H 4.000 . 5.500 2.111 2.105 2.121 . 0 0 "[ . 1]" 1
436 1 48 GLU H 1 50 GLY H 4.000 . 5.500 4.288 4.281 4.296 . 0 0 "[ . 1]" 1
437 1 57 GLY H 1 59 ASN HA 4.000 . 5.500 5.544 5.532 5.565 0.065 2 0 "[ . 1]" 1
438 1 59 ASN H 1 59 ASN HB2 4.000 . 5.500 2.517 2.333 2.701 . 0 0 "[ . 1]" 1
439 1 64 LEU HG 1 65 THR H 4.000 . 5.500 4.608 4.582 4.623 . 0 0 "[ . 1]" 1
440 1 73 SER H 1 73 SER HB2 4.000 . 5.500 3.200 2.673 3.721 . 0 0 "[ . 1]" 1
441 1 24 GLU HA 1 27 LEU H 4.500 . 6.000 4.015 3.922 4.208 . 0 0 "[ . 1]" 1
442 1 24 GLU QG 1 25 GLU H 4.500 . 6.000 4.030 3.557 4.280 . 0 0 "[ . 1]" 1
443 1 25 GLU HA 1 72 ARG HB2 4.500 . 6.000 6.041 6.028 6.068 0.068 10 0 "[ . 1]" 1
444 1 28 MET HB2 1 29 ARG H 4.500 . 6.000 3.890 3.815 4.031 . 0 0 "[ . 1]" 1
445 1 36 SER HB2 1 37 LYS H 4.500 . 6.000 3.516 2.297 3.850 . 0 0 "[ . 1]" 1
446 1 49 LYS H 1 49 LYS HG2 4.500 . 6.000 4.304 3.327 4.741 . 0 0 "[ . 1]" 1
447 1 29 ARG QB 1 68 GLU HA 4.500 . 6.000 5.612 5.566 5.954 . 0 0 "[ . 1]" 1
448 1 72 ARG HG2 1 73 SER H 4.500 . 6.000 3.667 3.404 4.286 . 0 0 "[ . 1]" 1
449 1 4 LEU HB2 1 5 VAL QG 2.500 . 4.000 2.398 2.022 3.370 . 0 0 "[ . 1]" 1
450 1 8 GLU HB3 1 11 VAL QG 2.500 . 4.000 3.726 3.551 3.799 . 0 0 "[ . 1]" 1
451 1 16 LYS HA 1 16 LYS HB2 2.500 . 4.000 2.689 2.435 3.009 . 0 0 "[ . 1]" 1
452 1 25 GLU HA 1 29 ARG QG 2.500 . 4.000 5.407 5.233 5.757 1.757 10 10 [****-****+] 1
453 1 27 LEU H 1 27 LEU HB2 2.500 . 4.000 2.042 2.025 2.085 . 0 0 "[ . 1]" 1
454 1 27 LEU H 1 27 LEU HG 2.500 . 4.000 4.080 4.074 4.084 0.084 8 0 "[ . 1]" 1
455 1 35 GLU HA 1 35 GLU HB2 2.500 . 4.000 2.578 2.532 2.626 . 0 0 "[ . 1]" 1
456 1 35 GLU H 1 35 GLU HA 2.500 . 4.000 2.800 2.788 2.804 . 0 0 "[ . 1]" 1
457 1 37 LYS HD2 1 37 LYS HG2 2.500 . 4.000 2.693 2.417 2.984 . 0 0 "[ . 1]" 1
458 1 48 GLU HA 1 49 LYS H 2.500 . 4.000 3.381 3.375 3.393 . 0 0 "[ . 1]" 1
459 1 49 LYS HA 1 51 GLU HB2 2.500 . 4.000 4.463 4.455 4.476 0.476 5 0 "[ . 1]" 1
460 1 46 LYS HG2 1 52 VAL QG 2.500 . 4.000 3.644 3.624 3.653 . 0 0 "[ . 1]" 1
461 1 42 GLU HG2 1 56 MET HA 2.500 . 4.000 4.329 4.322 4.337 0.337 3 0 "[ . 1]" 1
462 1 61 LEU HA 1 61 LEU HB2 2.500 . 4.000 2.337 2.313 2.350 . 0 0 "[ . 1]" 1
463 1 61 LEU HB2 1 64 LEU MD1 2.500 . 4.000 2.438 2.324 2.507 . 0 0 "[ . 1]" 1
464 1 59 ASN HB3 1 61 LEU QD 2.500 . 4.000 2.463 2.085 2.709 . 0 0 "[ . 1]" 1
465 1 61 LEU HB2 1 61 LEU QD 2.500 . 4.000 2.507 2.496 2.529 . 0 0 "[ . 1]" 1
466 1 32 ILE MD 1 62 ALA MB 2.500 . 4.000 2.795 2.782 2.826 . 0 0 "[ . 1]" 1
467 1 4 LEU H 1 4 LEU HA 3.000 . 4.500 2.679 2.269 2.946 . 0 0 "[ . 1]" 1
468 1 4 LEU H 1 4 LEU HB3 3.000 . 4.500 3.747 3.518 3.954 . 0 0 "[ . 1]" 1
469 1 5 VAL HB 1 6 SER H 3.000 . 4.500 4.065 3.886 4.284 . 0 0 "[ . 1]" 1
470 1 5 VAL QG 1 8 GLU HB2 3.000 . 4.500 4.594 4.468 4.634 0.134 2 0 "[ . 1]" 1
471 1 10 TRP H 1 10 TRP HA 3.000 . 4.500 2.878 2.874 2.882 . 0 0 "[ . 1]" 1
472 1 11 VAL H 1 11 VAL HA 3.000 . 4.500 2.818 2.798 2.830 . 0 0 "[ . 1]" 1
473 1 12 GLU H 1 12 GLU HB2 3.000 . 4.500 2.233 2.079 2.594 . 0 0 "[ . 1]" 1
474 1 16 LYS HB3 1 16 LYS HG3 3.000 . 4.500 2.818 2.406 3.011 . 0 0 "[ . 1]" 1
475 1 17 PHE HA 1 17 PHE HD2 3.000 . 4.500 4.119 3.751 4.437 . 0 0 "[ . 1]" 1
476 1 17 PHE H 1 17 PHE HA 3.000 . 4.500 2.939 2.920 2.953 . 0 0 "[ . 1]" 1
477 1 17 PHE HB3 1 19 LYS QG 3.000 . 4.500 3.211 1.847 4.886 0.386 4 0 "[ . 1]" 1
478 1 17 PHE H 1 18 ASP H 3.000 . 4.500 2.143 1.959 2.322 . 0 0 "[ . 1]" 1
479 1 18 ASP H 1 18 ASP HA 3.000 . 4.500 2.278 2.272 2.284 . 0 0 "[ . 1]" 1
480 1 20 ASN HA 1 20 ASN HB2 3.000 . 4.500 2.645 2.429 3.015 . 0 0 "[ . 1]" 1
481 1 20 ASN HA 1 21 TYR H 3.000 . 4.500 2.111 2.082 2.163 . 0 0 "[ . 1]" 1
482 1 25 GLU H 1 25 GLU HA 3.000 . 4.500 2.879 2.873 2.883 . 0 0 "[ . 1]" 1
483 1 25 GLU H 1 25 GLU HG2 3.000 . 4.500 4.348 4.215 4.425 . 0 0 "[ . 1]" 1
484 1 27 LEU HA 1 27 LEU MD1 3.000 . 4.500 3.282 3.227 3.341 . 0 0 "[ . 1]" 1
485 1 27 LEU HA 1 27 LEU HG 3.000 . 4.500 2.130 2.116 2.141 . 0 0 "[ . 1]" 1
486 1 29 ARG QG 1 63 ASP H 3.000 . 4.500 4.653 4.546 4.687 0.187 5 0 "[ . 1]" 1
487 1 30 ARG H 1 30 ARG HB3 3.000 . 4.500 3.600 3.581 3.608 . 0 0 "[ . 1]" 1
488 1 31 ARG HA 1 31 ARG HG3 3.000 . 4.500 3.854 3.811 3.892 . 0 0 "[ . 1]" 1
489 1 32 ILE HB 1 32 ILE MD 3.000 . 4.500 2.288 2.272 2.383 . 0 0 "[ . 1]" 1
490 1 32 ILE H 1 32 ILE HB 3.000 . 4.500 3.203 3.087 3.229 . 0 0 "[ . 1]" 1
491 1 32 ILE QG 1 61 LEU HG 3.000 . 4.500 4.864 4.812 4.883 0.383 8 0 "[ . 1]" 1
492 1 32 ILE QG 1 33 TYR QB 3.000 . 4.500 3.977 3.869 4.035 . 0 0 "[ . 1]" 1
493 1 34 ALA HA 1 35 GLU HG2 3.000 . 4.500 4.840 4.823 4.848 0.348 3 0 "[ . 1]" 1
494 1 34 ALA MB 1 35 GLU H 3.000 . 4.500 2.423 2.322 2.524 . 0 0 "[ . 1]" 1
495 1 35 GLU HB2 1 36 SER H 3.000 . 4.500 3.659 3.624 3.705 . 0 0 "[ . 1]" 1
496 1 36 SER H 1 36 SER HA 3.000 . 4.500 2.730 2.720 2.737 . 0 0 "[ . 1]" 1
497 1 38 ALA HA 1 39 ARG HG2 3.000 . 4.500 4.806 4.795 4.818 0.318 7 0 "[ . 1]" 1
498 1 35 GLU HB2 1 39 ARG HG2 3.000 . 4.500 3.366 3.025 3.661 . 0 0 "[ . 1]" 1
499 1 39 ARG HG2 1 42 GLU QB 3.000 . 4.500 4.274 4.127 4.363 . 0 0 "[ . 1]" 1
500 1 42 GLU H 1 42 GLU HA 3.000 . 4.500 2.718 2.716 2.720 . 0 0 "[ . 1]" 1
501 1 42 GLU H 1 42 GLU QB 3.000 . 4.500 2.111 2.106 2.115 . 0 0 "[ . 1]" 1
502 1 44 ASN QB 1 45 ARG HG2 3.000 . 4.500 3.659 3.607 3.738 . 0 0 "[ . 1]" 1
503 1 45 ARG QB 1 46 LYS HG3 3.000 . 4.500 4.578 4.520 4.735 0.235 8 0 "[ . 1]" 1
504 1 47 PHE HA 1 50 GLY H 3.000 . 4.500 3.646 3.636 3.660 . 0 0 "[ . 1]" 1
505 1 46 LYS QB 1 47 PHE QB 3.000 . 4.500 3.881 3.864 3.903 . 0 0 "[ . 1]" 1
506 1 48 GLU HA 1 48 GLU HB2 3.000 . 4.500 2.842 2.827 2.851 . 0 0 "[ . 1]" 1
507 1 51 GLU HA 1 51 GLU QG 3.000 . 4.500 2.190 2.015 2.377 . 0 0 "[ . 1]" 1
508 1 51 GLU H 1 51 GLU QG 3.000 . 4.500 3.593 3.545 3.919 . 0 0 "[ . 1]" 1
509 1 53 THR H 1 53 THR HA 3.000 . 4.500 2.934 2.933 2.935 . 0 0 "[ . 1]" 1
510 1 54 TRP H 1 54 TRP HB2 3.000 . 4.500 3.795 3.787 3.800 . 0 0 "[ . 1]" 1
511 1 52 VAL H 1 54 TRP H 3.000 . 4.500 4.495 4.478 4.518 0.018 2 0 "[ . 1]" 1
512 1 55 LYS HA 1 55 LYS HG2 3.000 . 4.500 3.242 3.196 3.263 . 0 0 "[ . 1]" 1
513 1 55 LYS HB2 1 55 LYS HG2 3.000 . 4.500 2.997 2.994 2.999 . 0 0 "[ . 1]" 1
514 1 40 ILE MD 1 56 MET HB2 3.000 . 4.500 1.913 1.897 1.949 . 0 0 "[ . 1]" 1
515 1 40 ILE HG12 1 56 MET HB2 3.000 . 4.500 4.599 4.585 4.617 0.117 3 0 "[ . 1]" 1
516 1 56 MET HB3 1 56 MET HG2 3.000 . 4.500 2.449 2.429 2.458 . 0 0 "[ . 1]" 1
517 1 58 ILE H 1 58 ILE MD 3.000 . 4.500 3.629 3.594 3.666 . 0 0 "[ . 1]" 1
518 1 60 HIS H 1 60 HIS HA 3.000 . 4.500 2.761 2.756 2.778 . 0 0 "[ . 1]" 1
519 1 64 LEU HA 1 67 GLU HG2 3.000 . 4.500 4.660 4.647 4.669 0.169 2 0 "[ . 1]" 1
520 1 64 LEU QB 1 65 THR H 3.000 . 4.500 3.567 3.555 3.574 . 0 0 "[ . 1]" 1
521 1 65 THR H 1 65 THR HA 3.000 . 4.500 2.934 2.929 2.935 . 0 0 "[ . 1]" 1
522 1 64 LEU QB 1 67 GLU QB 3.000 . 4.500 5.343 4.876 5.407 0.907 6 9 [*****+-**1] 1
523 1 67 GLU HG2 1 68 GLU HB2 3.000 . 4.500 4.619 4.584 4.631 0.131 9 0 "[ . 1]" 1
524 1 72 ARG H 1 73 SER HA 3.000 . 4.500 4.693 4.647 4.808 0.308 8 0 "[ . 1]" 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 117
_Distance_constraint_stats_list.Viol_count 344
_Distance_constraint_stats_list.Viol_total 874.682
_Distance_constraint_stats_list.Viol_max 2.033
_Distance_constraint_stats_list.Viol_rms 0.2241
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0748
_Distance_constraint_stats_list.Viol_average_violations_only 0.2543
_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 6 SER 0.957 0.166 2 0 "[ . 1]"
1 7 ASP 5.720 2.033 1 3 "[+* -. 1]"
1 8 GLU 0.552 0.111 7 0 "[ . 1]"
1 9 GLU 0.436 0.278 3 0 "[ . 1]"
1 10 TRP 1.460 0.217 2 0 "[ . 1]"
1 11 VAL 0.068 0.024 3 0 "[ . 1]"
1 12 GLU 0.552 0.111 7 0 "[ . 1]"
1 13 TYR 0.000 0.000 . 0 "[ . 1]"
1 14 LYS 0.504 0.217 2 0 "[ . 1]"
1 15 SER 0.334 0.060 2 0 "[ . 1]"
1 17 PHE 0.000 0.000 . 0 "[ . 1]"
1 18 ASP 0.266 0.060 2 0 "[ . 1]"
1 19 LYS 0.074 0.034 6 0 "[ . 1]"
1 21 TYR 11.383 1.428 10 10 [***-*****+]
1 22 GLU 0.928 0.148 9 0 "[ . 1]"
1 23 ALA 0.000 0.000 . 0 "[ . 1]"
1 25 GLU 0.000 0.000 . 0 "[ . 1]"
1 26 ASP 1.671 0.148 9 0 "[ . 1]"
1 27 LEU 2.093 0.269 7 0 "[ . 1]"
1 28 MET 23.444 1.416 7 10 [******+**-]
1 29 ARG 26.206 1.416 7 10 [******+**-]
1 30 ARG 6.463 2.033 1 3 "[+* -. 1]"
1 31 ARG 4.955 0.319 5 0 "[ . 1]"
1 32 ILE 1.009 0.138 6 0 "[ . 1]"
1 33 TYR 3.233 0.204 10 0 "[ . 1]"
1 34 ALA 0.335 0.055 2 0 "[ . 1]"
1 35 GLU 2.863 0.319 5 0 "[ . 1]"
1 36 SER 0.275 0.162 9 0 "[ . 1]"
1 37 LYS 1.863 0.278 3 0 "[ . 1]"
1 38 ALA 0.335 0.055 2 0 "[ . 1]"
1 39 ARG 0.000 0.000 . 0 "[ . 1]"
1 40 ILE 0.002 0.002 3 0 "[ . 1]"
1 41 GLU 0.006 0.005 10 0 "[ . 1]"
1 42 GLU 1.201 0.130 9 0 "[ . 1]"
1 43 HIS 0.000 0.000 . 0 "[ . 1]"
1 44 ASN 3.390 0.240 5 0 "[ . 1]"
1 45 ARG 1.201 0.130 9 0 "[ . 1]"
1 46 LYS 5.009 0.341 3 0 "[ . 1]"
1 47 PHE 0.998 0.103 3 0 "[ . 1]"
1 48 GLU 0.128 0.022 5 0 "[ . 1]"
1 49 LYS 0.000 0.000 . 0 "[ . 1]"
1 50 GLY 6.008 0.341 3 0 "[ . 1]"
1 51 GLU 0.000 0.000 . 0 "[ . 1]"
1 56 MET 2.190 0.240 5 0 "[ . 1]"
1 59 ASN 0.000 0.000 . 0 "[ . 1]"
1 60 HIS 3.643 0.380 10 0 "[ . 1]"
1 62 ALA 0.000 0.000 . 0 "[ . 1]"
1 63 ASP 11.383 1.428 10 10 [***-*****+]
1 64 LEU 3.569 0.380 10 0 "[ . 1]"
1 65 THR 14.852 1.053 7 9 [-*****+**1]
1 66 PRO 0.341 0.048 1 0 "[ . 1]"
1 67 GLU 0.141 0.141 10 0 "[ . 1]"
1 68 GLU 15.776 1.053 7 9 [-*****+**1]
1 69 PHE 3.417 0.608 10 1 "[ . +]"
1 70 ALA 0.341 0.048 1 0 "[ . 1]"
1 71 GLN 0.141 0.141 10 0 "[ . 1]"
1 72 ARG 0.297 0.261 10 0 "[ . 1]"
1 73 SER 0.204 0.048 10 0 "[ . 1]"
1 74 GLY 1.648 0.608 10 1 "[ . +]"
1 75 LYS 0.000 0.000 . 0 "[ . 1]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 SER O 1 10 TRP N 2.700 2.200 3.700 3.796 3.751 3.866 0.166 2 0 "[ . 1]" 2
2 1 6 SER O 1 10 TRP H 2.200 . 3.400 2.868 2.814 2.959 . 0 0 "[ . 1]" 2
3 1 7 ASP O 1 11 VAL N 2.700 2.200 3.700 2.675 2.555 3.013 . 0 0 "[ . 1]" 2
4 1 7 ASP O 1 11 VAL H 2.200 . 3.400 1.962 1.837 2.360 . 0 0 "[ . 1]" 2
5 1 8 GLU O 1 12 GLU N 2.700 2.200 3.700 3.731 3.519 3.811 0.111 7 0 "[ . 1]" 2
6 1 8 GLU O 1 12 GLU H 2.200 . 3.400 2.787 2.590 2.861 . 0 0 "[ . 1]" 2
7 1 10 TRP O 1 14 LYS N 2.700 2.200 3.700 2.604 2.453 2.951 . 0 0 "[ . 1]" 2
8 1 10 TRP O 1 14 LYS H 2.200 . 3.400 1.704 1.483 2.114 0.217 2 0 "[ . 1]" 2
9 1 11 VAL O 1 15 SER N 2.700 2.200 3.700 3.533 3.279 3.724 0.024 3 0 "[ . 1]" 2
10 1 11 VAL O 1 15 SER H 2.200 . 3.400 2.713 2.473 2.922 . 0 0 "[ . 1]" 2
11 1 13 TYR O 1 17 PHE N 2.700 2.200 3.700 2.574 2.525 2.739 . 0 0 "[ . 1]" 2
12 1 13 TYR O 1 17 PHE H 2.200 . 3.400 1.977 1.896 2.158 . 0 0 "[ . 1]" 2
13 1 22 GLU O 1 26 ASP N 2.700 2.200 3.700 2.565 2.507 2.825 . 0 0 "[ . 1]" 2
14 1 22 GLU O 1 26 ASP H 2.200 . 3.400 1.634 1.552 1.969 0.148 9 0 "[ . 1]" 2
15 1 23 ALA O 1 27 LEU N 2.700 2.200 3.700 2.667 2.554 3.126 . 0 0 "[ . 1]" 2
16 1 23 ALA O 1 27 LEU H 2.200 . 3.400 1.847 1.719 2.283 . 0 0 "[ . 1]" 2
17 1 25 GLU O 1 28 MET N 2.700 2.200 3.700 3.491 3.377 3.679 . 0 0 "[ . 1]" 2
18 1 25 GLU O 1 28 MET H 2.200 . 3.400 2.816 2.707 2.997 . 0 0 "[ . 1]" 2
19 1 25 GLU O 1 29 ARG N 2.700 2.200 3.700 3.478 3.180 3.641 . 0 0 "[ . 1]" 2
20 1 25 GLU O 1 29 ARG H 2.200 . 3.400 2.620 2.394 2.786 . 0 0 "[ . 1]" 2
21 1 28 MET SD 1 29 ARG N 2.700 2.200 3.700 4.840 4.623 4.998 1.298 7 10 [******+**-] 2
22 1 28 MET SD 1 29 ARG H 2.200 . 3.400 4.505 4.076 4.816 1.416 7 10 [******+**-] 2
23 1 26 ASP O 1 30 ARG N 2.700 2.200 3.700 2.336 2.304 2.480 . 0 0 "[ . 1]" 2
24 1 26 ASP O 1 30 ARG H 2.200 . 3.400 1.626 1.556 1.684 0.144 3 0 "[ . 1]" 2
25 1 27 LEU O 1 31 ARG N 2.700 2.200 3.700 3.909 3.851 3.969 0.269 7 0 "[ . 1]" 2
26 1 27 LEU O 1 31 ARG H 2.200 . 3.400 3.081 2.951 3.133 . 0 0 "[ . 1]" 2
27 1 29 ARG O 1 33 TYR N 2.700 2.200 3.700 2.486 2.435 2.507 . 0 0 "[ . 1]" 2
28 1 29 ARG O 1 33 TYR H 2.200 . 3.400 1.544 1.496 1.565 0.204 10 0 "[ . 1]" 2
29 1 30 ARG O 1 34 ALA N 2.700 2.200 3.700 3.133 2.980 3.246 . 0 0 "[ . 1]" 2
30 1 30 ARG O 1 34 ALA H 2.200 . 3.400 2.361 2.220 2.480 . 0 0 "[ . 1]" 2
31 1 31 ARG O 1 35 GLU N 2.700 2.200 3.700 3.986 3.913 4.019 0.319 5 0 "[ . 1]" 2
32 1 31 ARG O 1 35 GLU H 2.200 . 3.400 3.061 2.969 3.119 . 0 0 "[ . 1]" 2
33 1 32 ILE O 1 36 SER N 2.700 2.200 3.700 3.540 3.381 3.721 0.021 10 0 "[ . 1]" 2
34 1 32 ILE O 1 36 SER H 2.200 . 3.400 2.690 2.544 2.883 . 0 0 "[ . 1]" 2
35 1 33 TYR O 1 37 LYS N 2.700 2.200 3.700 3.802 3.759 3.899 0.199 5 0 "[ . 1]" 2
36 1 33 TYR O 1 37 LYS H 2.200 . 3.400 2.947 2.892 3.060 . 0 0 "[ . 1]" 2
37 1 35 GLU O 1 39 ARG N 2.700 2.200 3.700 2.811 2.650 2.980 . 0 0 "[ . 1]" 2
38 1 35 GLU O 1 39 ARG H 2.200 . 3.400 1.989 1.781 2.227 . 0 0 "[ . 1]" 2
39 1 36 SER O 1 40 ILE N 2.700 2.200 3.700 2.895 2.469 3.293 . 0 0 "[ . 1]" 2
40 1 36 SER O 1 40 ILE H 2.200 . 3.400 2.126 1.698 2.532 0.002 3 0 "[ . 1]" 2
41 1 37 LYS O 1 41 GLU N 2.700 2.200 3.700 2.857 2.559 3.261 . 0 0 "[ . 1]" 2
42 1 37 LYS O 1 41 GLU H 2.200 . 3.400 1.989 1.695 2.401 0.005 10 0 "[ . 1]" 2
43 1 38 ALA O 1 42 GLU N 2.700 2.200 3.700 3.080 2.947 3.347 . 0 0 "[ . 1]" 2
44 1 38 ALA O 1 42 GLU H 2.200 . 3.400 2.464 2.337 2.706 . 0 0 "[ . 1]" 2
45 1 39 ARG O 1 43 HIS N 2.700 2.200 3.700 3.584 3.521 3.655 . 0 0 "[ . 1]" 2
46 1 39 ARG O 1 43 HIS H 2.200 . 3.400 2.738 2.656 2.822 . 0 0 "[ . 1]" 2
47 1 40 ILE O 1 44 ASN N 2.700 2.200 3.700 3.581 3.528 3.625 . 0 0 "[ . 1]" 2
48 1 40 ILE O 1 44 ASN H 2.200 . 3.400 2.705 2.646 2.750 . 0 0 "[ . 1]" 2
49 1 44 ASN HD21 1 44 ASN O 2.700 2.200 3.400 3.507 3.491 3.520 0.120 9 0 "[ . 1]" 2
50 1 41 GLU O 1 45 ARG N 2.700 2.200 3.700 3.142 3.079 3.187 . 0 0 "[ . 1]" 2
51 1 41 GLU O 1 45 ARG H 2.200 . 3.400 2.361 2.286 2.425 . 0 0 "[ . 1]" 2
52 1 42 GLU O 1 45 ARG N 2.700 2.200 3.700 3.820 3.807 3.830 0.130 9 0 "[ . 1]" 2
53 1 42 GLU O 1 45 ARG H 2.200 . 3.400 3.033 3.006 3.042 . 0 0 "[ . 1]" 2
54 1 42 GLU O 1 46 LYS N 2.700 2.200 3.700 3.545 3.494 3.587 . 0 0 "[ . 1]" 2
55 1 42 GLU O 1 46 LYS H 2.200 . 3.400 2.896 2.834 2.938 . 0 0 "[ . 1]" 2
56 1 43 HIS O 1 47 PHE N 2.700 2.200 3.700 3.462 3.441 3.496 . 0 0 "[ . 1]" 2
57 1 43 HIS O 1 47 PHE H 2.200 . 3.400 2.547 2.525 2.577 . 0 0 "[ . 1]" 2
58 1 44 ASN O 1 48 GLU N 2.700 2.200 3.700 3.713 3.701 3.722 0.022 5 0 "[ . 1]" 2
59 1 44 ASN O 1 48 GLU H 2.200 . 3.400 3.028 3.009 3.047 . 0 0 "[ . 1]" 2
60 1 45 ARG O 1 49 LYS N 2.700 2.200 3.700 3.114 3.098 3.140 . 0 0 "[ . 1]" 2
61 1 45 ARG O 1 49 LYS H 2.200 . 3.400 2.954 2.933 2.976 . 0 0 "[ . 1]" 2
62 1 65 THR O 1 67 GLU N 2.700 2.200 3.700 2.412 2.324 2.426 . 0 0 "[ . 1]" 2
63 1 65 THR O 1 67 GLU H 2.200 . 3.400 2.357 2.243 2.377 . 0 0 "[ . 1]" 2
64 1 66 PRO O 1 70 ALA N 2.700 2.200 3.700 2.540 2.518 2.551 . 0 0 "[ . 1]" 2
65 1 66 PRO O 1 70 ALA H 2.200 . 3.400 1.692 1.652 1.908 0.048 1 0 "[ . 1]" 2
66 1 67 GLU O 1 71 GLN N 2.700 2.200 3.700 3.287 3.115 3.841 0.141 10 0 "[ . 1]" 2
67 1 67 GLU O 1 71 GLN H 2.200 . 3.400 2.502 2.275 2.942 . 0 0 "[ . 1]" 2
68 1 68 GLU O 1 72 ARG N 2.700 2.200 3.700 2.430 2.165 2.549 0.035 10 0 "[ . 1]" 2
69 1 68 GLU O 1 72 ARG H 2.200 . 3.400 1.802 1.439 1.865 0.261 10 0 "[ . 1]" 2
70 1 69 PHE O 1 73 SER N 2.700 2.200 3.700 3.715 3.648 3.748 0.048 10 0 "[ . 1]" 2
71 1 69 PHE O 1 73 SER H 2.200 . 3.400 2.851 2.822 2.927 . 0 0 "[ . 1]" 2
72 1 69 PHE O 1 74 GLY N 2.700 2.200 3.700 3.484 2.602 3.717 0.017 8 0 "[ . 1]" 2
73 1 69 PHE O 1 74 GLY H 2.200 . 3.400 3.354 1.920 4.008 0.608 10 1 "[ . +]" 2
74 1 15 SER O 1 18 ASP N 2.700 2.200 3.700 3.700 3.431 3.760 0.060 2 0 "[ . 1]" 2
75 1 15 SER O 1 18 ASP H 2.200 . 3.400 2.838 2.558 2.989 . 0 0 "[ . 1]" 2
76 1 14 LYS O 1 19 LYS N 2.700 2.200 3.700 3.390 3.124 3.599 . 0 0 "[ . 1]" 2
77 1 14 LYS O 1 19 LYS H 2.200 . 3.400 2.776 2.521 2.944 . 0 0 "[ . 1]" 2
78 1 28 MET O 1 32 ILE N 2.700 2.200 3.700 3.740 3.112 3.838 0.138 6 0 "[ . 1]" 2
79 1 28 MET O 1 32 ILE H 2.200 . 3.400 2.935 2.300 3.029 . 0 0 "[ . 1]" 2
80 1 34 ALA O 1 38 ALA N 2.700 2.200 3.700 3.734 3.713 3.755 0.055 2 0 "[ . 1]" 2
81 1 34 ALA O 1 38 ALA H 2.200 . 3.400 2.775 2.756 2.810 . 0 0 "[ . 1]" 2
82 1 43 HIS O 1 46 LYS N 2.700 2.200 3.700 2.996 2.907 3.052 . 0 0 "[ . 1]" 2
83 1 43 HIS O 1 46 LYS H 2.200 . 3.400 2.275 2.180 2.343 . 0 0 "[ . 1]" 2
84 1 46 LYS O 1 49 LYS N 2.700 2.200 3.700 2.602 2.575 2.635 . 0 0 "[ . 1]" 2
85 1 46 LYS O 1 49 LYS H 2.200 . 3.400 1.752 1.725 1.777 . 0 0 "[ . 1]" 2
86 1 46 LYS O 1 50 GLY N 2.700 2.200 3.700 3.865 3.855 3.887 0.187 5 0 "[ . 1]" 2
87 1 46 LYS O 1 50 GLY H 2.200 . 3.400 3.736 3.731 3.741 0.341 3 0 "[ . 1]" 2
88 1 47 PHE O 1 50 GLY N 2.700 2.200 3.700 2.419 2.410 2.430 . 0 0 "[ . 1]" 2
89 1 47 PHE O 1 50 GLY H 2.200 . 3.400 1.600 1.597 1.605 0.103 3 0 "[ . 1]" 2
90 1 46 LYS O 1 51 GLU N 2.700 2.200 3.700 3.647 3.616 3.689 . 0 0 "[ . 1]" 2
91 1 46 LYS O 1 51 GLU H 2.200 . 3.400 2.837 2.806 2.878 . 0 0 "[ . 1]" 2
92 1 59 ASN O 1 62 ALA N 2.700 2.200 3.700 2.773 2.711 2.894 . 0 0 "[ . 1]" 2
93 1 59 ASN O 1 62 ALA H 2.200 . 3.400 1.942 1.855 2.074 . 0 0 "[ . 1]" 2
94 1 60 HIS O 1 64 LEU N 2.700 2.200 3.700 4.057 4.033 4.080 0.380 10 0 "[ . 1]" 2
95 1 60 HIS O 1 64 LEU H 2.200 . 3.400 3.177 3.149 3.236 . 0 0 "[ . 1]" 2
96 1 65 THR O 1 68 GLU N 2.700 2.200 3.700 2.322 2.311 2.338 . 0 0 "[ . 1]" 2
97 1 65 THR O 1 68 GLU H 2.200 . 3.400 1.694 1.647 1.712 0.053 10 0 "[ . 1]" 2
98 1 33 TYR O 1 36 SER HG 2.700 2.200 3.400 2.930 2.171 3.562 0.162 9 0 "[ . 1]" 2
99 1 65 THR O 1 69 PHE N 2.700 2.200 3.700 2.470 2.443 2.625 . 0 0 "[ . 1]" 2
100 1 65 THR O 1 69 PHE H 2.200 . 3.400 1.546 1.517 1.729 0.183 5 0 "[ . 1]" 2
101 1 70 ALA O 1 75 LYS N 2.700 2.200 3.700 2.981 2.869 3.189 . 0 0 "[ . 1]" 2
102 1 70 ALA O 1 75 LYS H 2.200 . 3.400 2.356 2.026 3.179 . 0 0 "[ . 1]" 2
103 1 44 ASN OD1 1 56 MET N 2.700 2.200 3.700 3.919 3.894 3.940 0.240 5 0 "[ . 1]" 2
104 1 44 ASN OD1 1 56 MET H 2.200 . 3.400 2.978 2.955 2.998 . 0 0 "[ . 1]" 2
105 1 29 ARG NH1 1 68 GLU OE2 2.700 2.200 3.400 3.104 3.018 3.514 0.114 10 0 "[ . 1]" 2
106 1 29 ARG NH2 1 68 GLU OE1 2.700 2.200 3.400 3.608 3.572 3.622 0.222 2 0 "[ . 1]" 2
107 1 65 THR N 1 68 GLU OE1 2.700 2.200 3.700 4.078 4.009 4.104 0.404 2 0 "[ . 1]" 2
108 1 65 THR H 1 68 GLU OE1 2.200 . 3.400 4.342 3.446 4.453 1.053 7 9 [-*****+**1] 2
109 1 21 TYR O 1 63 ASP OD2 2.700 2.200 3.700 4.647 4.400 5.128 1.428 10 10 [***-*****+] 2
110 1 21 TYR OH 1 63 ASP OD2 2.200 . 3.400 3.591 3.565 3.637 0.237 2 0 "[ . 1]" 2
111 1 9 GLU OE1 1 37 LYS NZ 2.700 2.200 3.700 3.345 2.592 3.978 0.278 3 0 "[ . 1]" 2
112 1 9 GLU OE1 1 37 LYS QZ 2.200 . 3.400 2.473 1.724 3.101 . 0 0 "[ . 1]" 2
113 1 33 TYR OH 1 37 LYS NZ 2.700 2.200 3.700 3.740 3.710 3.770 0.070 9 0 "[ . 1]" 2
114 1 33 TYR OH 1 37 LYS QZ 2.200 . 3.400 2.858 2.806 2.935 . 0 0 "[ . 1]" 2
115 1 7 ASP OD1 1 30 ARG NH2 2.700 2.200 3.400 3.643 2.567 5.433 2.033 1 3 "[+* -. 1]" 2
116 1 19 LYS NZ 1 60 HIS O 2.700 2.200 3.700 3.635 3.284 3.734 0.034 6 0 "[ . 1]" 2
117 1 19 LYS QZ 1 60 HIS O 2.200 . 3.400 2.707 2.368 2.861 . 0 0 "[ . 1]" 2
stop_
save_
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