NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378199 |
1gxe   |
5014 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1gxe
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 777
_Distance_constraint_stats_list.Viol_count 892
_Distance_constraint_stats_list.Viol_total 2274.027
_Distance_constraint_stats_list.Viol_max 2.701
_Distance_constraint_stats_list.Viol_rms 0.1777
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0293
_Distance_constraint_stats_list.Viol_average_violations_only 0.2549
_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 10 ARG 0.000 0.000 . 0 "[ . 1]"
1 11 GLN 1.131 0.131 2 0 "[ . 1]"
1 12 GLU 8.543 0.943 5 5 "[ * + -**]"
1 13 PRO 4.791 0.943 5 4 "[ * + *-]"
1 14 PRO 1.087 0.118 10 0 "[ . 1]"
1 15 LYS 0.949 0.491 5 0 "[ . 1]"
1 16 ILE 8.087 1.054 2 6 "[ + *.*-**1]"
1 17 HIS 0.230 0.064 3 0 "[ . 1]"
1 18 LEU 4.944 0.440 10 0 "[ . 1]"
1 19 ASP 0.480 0.123 8 0 "[ . 1]"
1 20 CYS 1.726 0.196 4 0 "[ . 1]"
1 21 PRO 2.310 0.440 10 0 "[ . 1]"
1 22 GLY 0.000 0.000 . 0 "[ . 1]"
1 23 ARG 0.094 0.041 8 0 "[ . 1]"
1 24 ILE 10.917 1.054 2 7 "[ +**.-***1]"
1 25 PRO 1.416 0.528 6 1 "[ .+ 1]"
1 26 ASP 0.231 0.042 2 0 "[ . 1]"
1 27 THR 0.291 0.076 9 0 "[ . 1]"
1 28 ILE 8.909 0.777 3 10 [**+****-**]
1 29 VAL 0.171 0.045 7 0 "[ . 1]"
1 30 VAL 12.556 1.387 4 10 [**-+******]
1 31 VAL 0.521 0.075 8 0 "[ . 1]"
1 32 ALA 0.221 0.035 1 0 "[ . 1]"
1 33 GLY 0.000 0.000 . 0 "[ . 1]"
1 34 ASN 12.480 1.387 4 10 [**-+******]
1 35 LYS 0.276 0.069 3 0 "[ . 1]"
1 36 LEU 6.306 0.502 8 2 "[ -. + 1]"
1 37 ARG 0.030 0.016 2 0 "[ . 1]"
1 38 LEU 33.344 1.649 2 10 [*+*****-**]
1 39 ASP 3.472 0.560 5 1 "[ + 1]"
1 40 VAL 9.527 0.646 3 4 "[ *+-. * 1]"
1 41 PRO 0.018 0.018 1 0 "[ . 1]"
1 42 ILE 0.770 0.583 3 1 "[ + . 1]"
1 43 SER 0.357 0.068 8 0 "[ . 1]"
1 44 GLY 0.346 0.035 6 0 "[ . 1]"
1 45 ASP 0.157 0.026 3 0 "[ . 1]"
1 46 PRO 0.270 0.056 3 0 "[ . 1]"
1 47 ALA 0.270 0.056 3 0 "[ . 1]"
1 48 PRO 0.229 0.051 10 0 "[ . 1]"
1 49 THR 7.642 1.393 8 9 "[*** ***+*-]"
1 50 VAL 5.116 0.480 7 0 "[ . 1]"
1 51 ILE 7.627 1.393 8 9 "[*** ***+*-]"
1 52 TRP 2.087 0.268 2 0 "[ . 1]"
1 53 GLN 0.406 0.329 5 0 "[ . 1]"
1 54 LYS 4.136 1.024 3 4 "[ -+ . **]"
1 55 ALA 0.947 0.947 4 1 "[ +. 1]"
1 56 ILE 0.368 0.107 7 0 "[ . 1]"
1 57 THR 1.198 0.947 4 1 "[ +. 1]"
1 58 GLN 0.057 0.025 7 0 "[ . 1]"
1 60 ASN 0.006 0.003 6 0 "[ . 1]"
1 61 LYS 0.645 0.084 9 0 "[ . 1]"
1 62 ALA 0.645 0.084 9 0 "[ . 1]"
1 63 PRO 0.000 0.000 . 0 "[ . 1]"
1 64 ALA 0.026 0.026 5 0 "[ . 1]"
1 65 ARG 0.554 0.053 4 0 "[ . 1]"
1 66 PRO 0.536 0.053 4 0 "[ . 1]"
1 67 ALA 0.008 0.008 4 0 "[ . 1]"
1 68 PRO 0.000 0.000 . 0 "[ . 1]"
1 69 ASP 0.032 0.014 3 0 "[ . 1]"
1 70 ALA 0.032 0.014 3 0 "[ . 1]"
1 71 PRO 0.000 0.000 . 0 "[ . 1]"
1 72 GLU 0.051 0.018 6 0 "[ . 1]"
1 73 ASP 0.018 0.018 6 0 "[ . 1]"
1 74 THR 0.005 0.005 5 0 "[ . 1]"
1 75 GLY 0.005 0.005 5 0 "[ . 1]"
1 76 ASP 0.017 0.015 6 0 "[ . 1]"
1 77 SER 0.000 0.000 . 0 "[ . 1]"
1 78 ASP 0.017 0.015 6 0 "[ . 1]"
1 79 GLU 0.029 0.012 10 0 "[ . 1]"
1 80 TRP 1.148 0.089 10 0 "[ . 1]"
1 81 VAL 8.688 1.066 5 8 "[** +-****]"
1 82 PHE 2.784 0.645 10 1 "[ . +]"
1 83 ASP 0.021 0.021 10 0 "[ . 1]"
1 84 LYS 0.000 0.000 . 0 "[ . 1]"
1 85 LYS 0.000 0.000 . 0 "[ . 1]"
1 86 LEU 0.000 0.000 . 0 "[ . 1]"
1 88 CYS 1.030 0.681 5 1 "[ + 1]"
1 89 GLU 0.000 0.000 . 0 "[ . 1]"
1 90 THR 0.339 0.097 2 0 "[ . 1]"
1 91 GLU 0.026 0.026 2 0 "[ . 1]"
1 92 GLY 0.026 0.026 2 0 "[ . 1]"
1 93 ARG 0.101 0.035 4 0 "[ . 1]"
1 94 VAL 1.520 0.681 5 1 "[ + 1]"
1 95 ARG 0.081 0.019 9 0 "[ . 1]"
1 96 VAL 4.534 0.661 6 2 "[ -+ 1]"
1 97 GLU 0.000 0.000 . 0 "[ . 1]"
1 98 THR 0.000 0.000 . 0 "[ . 1]"
1 99 THR 0.001 0.001 1 0 "[ . 1]"
1 100 LYS 0.000 0.000 . 0 "[ . 1]"
1 101 ASP 0.022 0.016 1 0 "[ . 1]"
1 102 ARG 0.018 0.018 1 0 "[ . 1]"
1 103 SER 1.552 0.646 3 2 "[ -+ . 1]"
1 104 ILE 0.362 0.068 8 0 "[ . 1]"
1 105 PHE 19.600 1.487 6 8 "[***-*+ * *]"
1 106 THR 1.410 0.425 1 0 "[ . 1]"
1 107 VAL 0.835 0.202 9 0 "[ . 1]"
1 108 GLU 0.448 0.071 8 0 "[ . 1]"
1 109 GLY 0.989 0.104 8 0 "[ . 1]"
1 110 ALA 0.424 0.063 10 0 "[ . 1]"
1 111 GLU 0.683 0.104 8 0 "[ . 1]"
1 112 LYS 0.000 0.000 . 0 "[ . 1]"
1 113 GLU 0.055 0.049 6 0 "[ . 1]"
1 114 ASP 0.000 0.000 . 0 "[ . 1]"
1 115 GLU 0.839 0.138 5 0 "[ . 1]"
1 116 GLY 0.939 0.138 5 0 "[ . 1]"
1 117 VAL 0.266 0.062 6 0 "[ . 1]"
1 118 TYR 47.085 2.701 5 10 [*-**+*****]
1 119 THR 0.296 0.052 7 0 "[ . 1]"
1 120 VAL 48.504 2.013 3 10 [*-+*******]
1 121 THR 1.466 0.547 2 1 "[ + . 1]"
1 122 VAL 23.162 1.953 3 10 [*-+*******]
1 123 LYS 0.084 0.035 3 0 "[ . 1]"
1 124 ASN 0.015 0.010 3 0 "[ . 1]"
1 125 PRO 0.000 0.000 . 0 "[ . 1]"
1 126 VAL 0.704 0.704 8 1 "[ . + 1]"
1 127 GLY 3.263 0.278 7 0 "[ . 1]"
1 128 GLU 2.161 0.278 7 0 "[ . 1]"
1 129 ASP 0.880 0.114 4 0 "[ . 1]"
1 130 GLN 3.070 0.547 2 1 "[ + . 1]"
1 131 VAL 20.581 2.013 3 10 [**+-******]
1 132 ASN 0.756 0.086 9 0 "[ . 1]"
1 133 LEU 1.976 0.358 3 0 "[ . 1]"
1 134 THR 0.222 0.049 4 0 "[ . 1]"
1 135 VAL 38.148 2.701 5 10 [****+**-**]
1 136 LYS 0.000 0.000 . 0 "[ . 1]"
1 137 VAL 0.276 0.075 8 0 "[ . 1]"
1 138 ILE 0.000 0.000 . 0 "[ . 1]"
1 139 ASP 0.263 0.042 8 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 10 ARG HA 1 11 GLN H 3.000 . 3.250 2.551 2.210 3.000 . 0 0 "[ . 1]" 1
2 1 11 GLN H 1 11 GLN HA 3.000 . 3.250 2.941 2.848 2.979 . 0 0 "[ . 1]" 1
3 1 11 GLN H 1 12 GLU H 4.300 . 4.550 4.143 3.459 4.482 . 0 0 "[ . 1]" 1
4 1 11 GLN H 1 11 GLN HG2 4.500 . 4.750 2.412 1.999 3.017 . 0 0 "[ . 1]" 1
5 1 11 GLN H 1 11 GLN HG3 3.000 . 3.250 2.471 1.964 2.883 . 0 0 "[ . 1]" 1
6 1 11 GLN HA 1 45 ASP HB3 5.500 2.500 5.750 3.958 3.388 4.965 . 0 0 "[ . 1]" 1
7 1 11 GLN HA 1 126 VAL MG2 5.500 2.500 5.750 4.187 3.870 4.543 . 0 0 "[ . 1]" 1
8 1 11 GLN HA 1 11 GLN HB2 2.600 . 2.850 2.525 2.461 2.634 . 0 0 "[ . 1]" 1
9 1 11 GLN HA 1 11 GLN HG2 3.500 . 3.750 3.840 3.778 3.881 0.131 2 0 "[ . 1]" 1
10 1 11 GLN HA 1 11 GLN HG3 4.300 . 4.550 3.565 3.525 3.645 . 0 0 "[ . 1]" 1
11 1 11 GLN HB3 1 126 VAL MG2 4.500 . 4.750 4.014 3.823 4.073 . 0 0 "[ . 1]" 1
12 1 11 GLN HB2 1 126 VAL MG2 4.700 . 4.950 3.739 3.347 3.905 . 0 0 "[ . 1]" 1
13 1 11 GLN HG2 1 126 VAL MG2 4.500 . 4.750 2.564 2.032 3.112 . 0 0 "[ . 1]" 1
14 1 11 GLN HE22 1 126 VAL HB 5.000 . 5.250 4.471 4.159 5.114 . 0 0 "[ . 1]" 1
15 1 11 GLN HE22 1 126 VAL MG2 5.000 . 5.250 3.528 3.038 4.190 . 0 0 "[ . 1]" 1
16 1 11 GLN HE22 1 44 GLY H 5.000 . 5.250 5.242 4.947 5.285 0.035 6 0 "[ . 1]" 1
17 1 11 GLN HE22 1 45 ASP H 4.600 . 4.850 2.017 1.897 2.116 . 0 0 "[ . 1]" 1
18 1 11 GLN HA 1 12 GLU H 3.500 . 3.750 3.032 2.773 3.460 . 0 0 "[ . 1]" 1
19 1 11 GLN HB2 1 12 GLU H 4.000 . 4.250 1.909 1.835 1.963 . 0 0 "[ . 1]" 1
20 1 12 GLU H 1 45 ASP H 4.600 . 4.850 3.677 3.110 4.346 . 0 0 "[ . 1]" 1
21 1 12 GLU H 1 45 ASP HB3 4.500 . 4.750 2.431 2.067 3.263 . 0 0 "[ . 1]" 1
22 1 12 GLU H 1 45 ASP HB2 4.500 . 4.750 3.192 2.931 4.058 . 0 0 "[ . 1]" 1
23 1 12 GLU H 1 126 VAL QG 6.000 3.000 6.250 3.234 2.296 3.497 0.704 8 1 "[ . + 1]" 1
24 1 12 GLU H 1 12 GLU HB3 3.500 . 3.750 3.553 3.406 3.695 . 0 0 "[ . 1]" 1
25 1 12 GLU H 1 12 GLU HB2 3.500 . 3.750 2.276 2.041 2.468 . 0 0 "[ . 1]" 1
26 1 12 GLU HA 1 13 PRO QD 4.000 . 4.250 2.054 2.022 2.079 . 0 0 "[ . 1]" 1
27 1 12 GLU HA 1 12 GLU QG 5.500 2.500 5.750 2.211 2.005 2.394 0.495 10 0 "[ . 1]" 1
28 1 12 GLU HA 1 12 GLU HB3 2.500 . 2.750 2.606 2.527 2.700 . 0 0 "[ . 1]" 1
29 1 12 GLU QG 1 13 PRO QD 6.500 3.500 6.750 3.029 2.557 3.566 0.943 5 4 "[ * + *-]" 1
30 1 13 PRO HA 1 126 VAL HB 4.000 . 4.250 1.841 1.714 2.066 . 0 0 "[ . 1]" 1
31 1 14 PRO HA 1 44 GLY HA3 4.700 . 4.950 2.780 2.594 3.077 . 0 0 "[ . 1]" 1
32 1 14 PRO HA 1 44 GLY HA2 4.500 . 4.750 3.505 2.920 4.172 . 0 0 "[ . 1]" 1
33 1 14 PRO QB 1 128 GLU H 5.300 2.300 5.550 4.502 4.445 4.575 . 0 0 "[ . 1]" 1
34 1 14 PRO HB2 1 127 GLY H 4.500 . 4.750 4.854 4.835 4.868 0.118 10 0 "[ . 1]" 1
35 1 14 PRO HB3 1 127 GLY H 5.000 . 5.250 4.391 4.258 4.456 . 0 0 "[ . 1]" 1
36 1 14 PRO QD 1 127 GLY H 5.100 2.100 5.350 2.154 2.069 2.238 0.031 5 0 "[ . 1]" 1
37 1 14 PRO HA 1 15 LYS H 3.500 . 3.750 2.280 2.204 2.340 . 0 0 "[ . 1]" 1
38 1 15 LYS H 1 43 SER H 4.500 . 4.750 3.121 2.927 3.348 . 0 0 "[ . 1]" 1
39 1 15 LYS H 1 122 VAL MG1 6.500 3.500 6.750 4.527 3.009 5.083 0.491 5 0 "[ . 1]" 1
40 1 15 LYS H 1 15 LYS QB 3.500 . 3.750 2.898 2.602 3.323 . 0 0 "[ . 1]" 1
41 1 15 LYS H 1 15 LYS QG 4.200 . 4.450 3.374 2.408 3.978 . 0 0 "[ . 1]" 1
42 1 15 LYS HA 1 15 LYS QG 3.500 . 3.750 2.421 1.964 3.311 . 0 0 "[ . 1]" 1
43 1 15 LYS HA 1 16 ILE QG 5.000 . 5.250 3.451 3.331 3.587 . 0 0 "[ . 1]" 1
44 1 15 LYS HA 1 43 SER H 4.800 . 5.050 5.049 4.825 5.118 0.068 8 0 "[ . 1]" 1
45 1 15 LYS HA 1 16 ILE H 3.500 . 3.750 2.318 2.269 2.395 . 0 0 "[ . 1]" 1
46 1 15 LYS QG 1 16 ILE H 4.500 . 4.750 3.691 3.290 3.993 . 0 0 "[ . 1]" 1
47 1 16 ILE H 1 122 VAL MG1 5.500 2.500 5.750 4.621 4.540 4.670 . 0 0 "[ . 1]" 1
48 1 16 ILE H 1 16 ILE HB 3.500 . 3.750 2.510 2.443 2.578 . 0 0 "[ . 1]" 1
49 1 16 ILE H 1 16 ILE MG 5.500 2.500 5.750 3.715 3.698 3.731 . 0 0 "[ . 1]" 1
50 1 16 ILE H 1 16 ILE MD 4.000 . 4.250 2.778 2.589 3.020 . 0 0 "[ . 1]" 1
51 1 16 ILE HA 1 42 ILE HA 4.500 . 4.750 3.298 3.153 3.449 . 0 0 "[ . 1]" 1
52 1 16 ILE HA 1 42 ILE QG 5.500 2.500 5.750 4.364 4.149 4.556 . 0 0 "[ . 1]" 1
53 1 16 ILE HA 1 16 ILE MD 4.500 . 4.750 1.977 1.918 2.069 . 0 0 "[ . 1]" 1
54 1 16 ILE MD 1 42 ILE MG 5.000 . 5.250 2.184 2.061 2.259 . 0 0 "[ . 1]" 1
55 1 16 ILE MD 1 43 SER H 5.100 2.100 5.350 4.186 4.107 4.302 . 0 0 "[ . 1]" 1
56 1 16 ILE MD 1 50 VAL HB 5.600 2.600 5.850 4.990 4.967 5.023 . 0 0 "[ . 1]" 1
57 1 16 ILE MD 1 120 VAL QG 6.500 3.500 6.750 3.287 3.100 3.467 0.400 1 0 "[ . 1]" 1
58 1 16 ILE MD 1 122 VAL H 4.000 . 4.250 3.027 2.846 3.190 . 0 0 "[ . 1]" 1
59 1 16 ILE MD 1 129 ASP HA 5.300 2.300 5.550 4.488 4.440 4.548 . 0 0 "[ . 1]" 1
60 1 16 ILE MD 1 130 GLN HA 4.500 . 4.750 3.533 3.343 3.634 . 0 0 "[ . 1]" 1
61 1 16 ILE MD 1 131 VAL HB 6.500 3.500 6.750 3.669 3.292 3.989 0.208 5 0 "[ . 1]" 1
62 1 16 ILE HA 1 16 ILE MG 3.500 . 3.750 2.334 2.210 2.384 . 0 0 "[ . 1]" 1
63 1 16 ILE MG 1 24 ILE QG 6.000 3.000 6.250 2.454 1.946 3.078 1.054 2 6 "[ + *.*-**1]" 1
64 1 16 ILE HA 1 17 HIS H 3.500 . 3.750 2.882 2.584 3.332 . 0 0 "[ . 1]" 1
65 1 16 ILE MD 1 17 HIS H 5.200 2.200 5.450 4.145 3.961 4.385 . 0 0 "[ . 1]" 1
66 1 17 HIS H 1 17 HIS HD2 4.300 . 4.550 3.836 1.873 4.593 0.043 9 0 "[ . 1]" 1
67 1 17 HIS H 1 17 HIS HB3 3.700 . 3.950 2.613 2.343 2.970 . 0 0 "[ . 1]" 1
68 1 17 HIS H 1 17 HIS HB2 3.700 . 3.950 3.440 3.027 3.801 . 0 0 "[ . 1]" 1
69 1 17 HIS H 1 42 ILE MG 4.500 . 4.750 3.332 2.919 3.898 . 0 0 "[ . 1]" 1
70 1 17 HIS H 1 42 ILE HA 4.200 . 4.450 3.602 3.019 4.365 . 0 0 "[ . 1]" 1
71 1 17 HIS HD2 1 43 SER H 5.300 2.300 5.550 5.305 4.387 5.560 0.010 7 0 "[ . 1]" 1
72 1 17 HIS HA 1 18 LEU H 3.500 . 3.750 2.441 2.345 2.557 . 0 0 "[ . 1]" 1
73 1 17 HIS HB3 1 18 LEU H 4.500 . 4.750 3.966 3.858 4.108 . 0 0 "[ . 1]" 1
74 1 17 HIS HB2 1 18 LEU H 4.500 . 4.750 3.259 2.467 4.045 . 0 0 "[ . 1]" 1
75 1 18 LEU H 1 18 LEU HA 3.000 . 3.250 2.986 2.958 3.002 . 0 0 "[ . 1]" 1
76 1 18 LEU H 1 18 LEU HB3 3.500 . 3.750 3.549 3.395 3.678 . 0 0 "[ . 1]" 1
77 1 18 LEU H 1 18 LEU MD1 5.000 . 5.250 1.918 1.800 2.259 0.200 1 0 "[ . 1]" 1
78 1 18 LEU H 1 18 LEU MD2 4.200 . 4.450 3.324 1.812 3.794 . 0 0 "[ . 1]" 1
79 1 18 LEU HA 1 18 LEU HB3 3.000 . 3.250 2.280 2.249 2.302 . 0 0 "[ . 1]" 1
80 1 17 HIS HD2 1 18 LEU MD1 4.700 . 4.950 3.873 3.810 4.028 . 0 0 "[ . 1]" 1
81 1 18 LEU MD1 1 20 CYS QB 6.500 3.500 6.750 3.772 3.304 4.562 0.196 4 0 "[ . 1]" 1
82 1 18 LEU MD1 1 21 PRO QB 6.600 3.600 6.850 3.678 3.160 4.809 0.440 10 0 "[ . 1]" 1
83 1 18 LEU HA 1 19 ASP H 3.500 . 3.750 3.334 2.900 3.523 . 0 0 "[ . 1]" 1
84 1 18 LEU H 1 19 ASP H 4.000 . 4.250 3.614 3.135 4.279 0.029 6 0 "[ . 1]" 1
85 1 18 LEU HB3 1 19 ASP H 3.700 . 3.950 3.305 3.176 3.383 . 0 0 "[ . 1]" 1
86 1 18 LEU MD2 1 19 ASP H 3.800 . 4.050 3.217 3.009 3.430 . 0 0 "[ . 1]" 1
87 1 19 ASP H 1 19 ASP HA 3.000 . 3.250 2.908 2.787 2.997 . 0 0 "[ . 1]" 1
88 1 19 ASP H 1 19 ASP HB3 3.200 . 3.450 2.936 2.504 3.455 0.005 5 0 "[ . 1]" 1
89 1 19 ASP H 1 19 ASP HB2 3.000 . 3.250 2.302 2.003 2.757 . 0 0 "[ . 1]" 1
90 1 19 ASP H 1 20 CYS H 3.500 . 3.750 2.418 2.043 2.858 . 0 0 "[ . 1]" 1
91 1 19 ASP H 1 20 CYS HA 5.000 . 5.250 5.079 4.797 5.373 0.123 8 0 "[ . 1]" 1
92 1 19 ASP HA 1 19 ASP HB3 3.000 . 3.250 2.918 2.676 3.041 . 0 0 "[ . 1]" 1
93 1 19 ASP HA 1 19 ASP HB2 3.000 . 3.250 2.714 2.489 2.987 . 0 0 "[ . 1]" 1
94 1 18 LEU HA 1 20 CYS H 4.800 . 5.050 4.847 4.426 5.093 0.043 4 0 "[ . 1]" 1
95 1 18 LEU HB3 1 20 CYS H 4.800 . 5.050 5.003 4.441 5.180 0.130 3 0 "[ . 1]" 1
96 1 19 ASP HA 1 20 CYS H 3.500 . 3.750 3.516 3.468 3.554 . 0 0 "[ . 1]" 1
97 1 19 ASP HB3 1 20 CYS H 4.000 . 4.250 3.084 2.527 3.601 . 0 0 "[ . 1]" 1
98 1 19 ASP HB2 1 20 CYS H 4.200 . 4.450 3.597 2.995 4.111 . 0 0 "[ . 1]" 1
99 1 20 CYS H 1 20 CYS HA 3.000 . 3.250 2.933 2.832 2.985 . 0 0 "[ . 1]" 1
100 1 20 CYS H 1 21 PRO QD 4.000 . 4.250 2.202 1.849 3.305 . 0 0 "[ . 1]" 1
101 1 20 CYS H 1 21 PRO QG 5.500 2.500 5.750 3.965 3.497 5.215 . 0 0 "[ . 1]" 1
102 1 20 CYS HA 1 21 PRO QD 4.500 . 4.750 3.236 2.040 3.557 . 0 0 "[ . 1]" 1
103 1 20 CYS QB 1 21 PRO QD 4.500 . 4.750 2.205 1.745 3.835 . 0 0 "[ . 1]" 1
104 1 18 LEU MD1 1 21 PRO HA 5.000 . 5.250 4.016 3.708 4.340 . 0 0 "[ . 1]" 1
105 1 21 PRO HA 1 22 GLY H 3.500 . 3.750 3.237 2.332 3.587 . 0 0 "[ . 1]" 1
106 1 22 GLY H 1 23 ARG H 4.000 . 4.250 2.276 1.941 3.034 . 0 0 "[ . 1]" 1
107 1 22 GLY QA 1 23 ARG H 3.500 . 3.750 2.673 2.632 2.788 . 0 0 "[ . 1]" 1
108 1 23 ARG H 1 23 ARG QG 5.000 . 5.250 3.286 2.003 4.116 . 0 0 "[ . 1]" 1
109 1 23 ARG H 1 24 ILE H 4.000 . 4.250 4.004 3.846 4.291 0.041 8 0 "[ . 1]" 1
110 1 23 ARG QG 1 24 ILE H 5.000 . 5.250 3.734 1.970 4.580 0.030 3 0 "[ . 1]" 1
111 1 16 ILE MG 1 24 ILE H 5.500 2.500 5.750 2.854 2.352 3.337 0.148 2 0 "[ . 1]" 1
112 1 23 ARG HA 1 24 ILE H 3.500 . 3.750 2.435 2.238 3.534 . 0 0 "[ . 1]" 1
113 1 24 ILE H 1 24 ILE HB 3.000 . 3.250 2.108 1.982 2.522 . 0 0 "[ . 1]" 1
114 1 24 ILE H 1 24 ILE MG 4.000 . 4.250 3.541 3.361 3.661 . 0 0 "[ . 1]" 1
115 1 24 ILE H 1 25 PRO QD 5.500 2.500 5.750 4.154 3.247 4.432 . 0 0 "[ . 1]" 1
116 1 24 ILE HA 1 24 ILE HB 3.000 . 3.250 2.990 2.945 3.023 . 0 0 "[ . 1]" 1
117 1 24 ILE HA 1 25 PRO QD 4.500 . 4.750 1.988 1.941 2.054 . 0 0 "[ . 1]" 1
118 1 24 ILE HA 1 41 PRO QD 3.500 . 3.750 2.898 2.666 2.979 . 0 0 "[ . 1]" 1
119 1 24 ILE MG 1 25 PRO QD 5.500 2.500 5.750 2.675 1.972 3.522 0.528 6 1 "[ .+ 1]" 1
120 1 24 ILE MG 1 120 VAL QG 5.500 3.700 5.750 3.352 3.248 3.418 0.452 10 0 "[ . 1]" 1
121 1 24 ILE MD 1 41 PRO HA 5.500 2.500 5.750 4.544 4.339 4.662 . 0 0 "[ . 1]" 1
122 1 24 ILE MD 1 41 PRO QD 6.500 3.500 6.750 3.945 3.641 4.217 . 0 0 "[ . 1]" 1
123 1 24 ILE MD 1 122 VAL HB 6.300 3.300 6.550 5.521 5.360 5.554 . 0 0 "[ . 1]" 1
124 1 24 ILE MD 1 131 VAL HB 5.500 2.500 5.750 4.525 4.292 4.670 . 0 0 "[ . 1]" 1
125 1 25 PRO HA 1 26 ASP H 3.000 . 3.250 2.672 2.630 2.719 . 0 0 "[ . 1]" 1
126 1 25 PRO QB 1 26 ASP H 4.500 . 4.750 4.013 4.009 4.018 . 0 0 "[ . 1]" 1
127 1 26 ASP H 1 40 VAL HB 4.600 . 4.850 4.872 4.855 4.892 0.042 2 0 "[ . 1]" 1
128 1 26 ASP H 1 26 ASP HB3 4.000 . 4.250 2.707 2.393 3.485 . 0 0 "[ . 1]" 1
129 1 26 ASP H 1 26 ASP HB2 4.000 . 4.250 3.389 2.169 3.536 . 0 0 "[ . 1]" 1
130 1 26 ASP H 1 131 VAL QG 4.500 . 4.750 3.705 3.193 3.939 . 0 0 "[ . 1]" 1
131 1 26 ASP HB3 1 120 VAL QG 4.000 . 4.250 3.307 3.255 3.344 . 0 0 "[ . 1]" 1
132 1 26 ASP HB2 1 120 VAL QG 4.500 . 4.750 3.633 3.270 3.751 . 0 0 "[ . 1]" 1
133 1 26 ASP HB3 1 133 LEU HB2 4.000 . 4.250 3.458 2.134 4.265 0.015 9 0 "[ . 1]" 1
134 1 26 ASP HB2 1 133 LEU HB2 3.500 . 3.750 2.376 1.892 3.583 . 0 0 "[ . 1]" 1
135 1 27 THR MG 1 28 ILE HA 5.500 2.500 5.750 4.273 3.939 4.677 . 0 0 "[ . 1]" 1
136 1 27 THR MG 1 133 LEU HG 5.500 2.500 5.750 4.715 4.599 4.854 . 0 0 "[ . 1]" 1
137 1 27 THR HA 1 28 ILE H 3.000 . 3.250 2.284 2.222 2.371 . 0 0 "[ . 1]" 1
138 1 28 ILE H 1 28 ILE MG 3.800 . 4.050 2.152 1.915 3.507 . 0 0 "[ . 1]" 1
139 1 28 ILE H 1 28 ILE MD 4.800 . 5.050 4.054 3.941 4.154 . 0 0 "[ . 1]" 1
140 1 28 ILE H 1 135 VAL HA 4.500 . 4.750 3.050 2.598 3.471 . 0 0 "[ . 1]" 1
141 1 28 ILE MD 1 29 VAL H 3.500 . 3.750 2.731 2.392 3.027 . 0 0 "[ . 1]" 1
142 1 28 ILE MD 1 38 LEU QD 5.500 2.500 5.750 1.849 1.723 1.941 0.777 3 10 [**+****-**] 1
143 1 28 ILE MD 1 38 LEU HG 4.500 . 4.750 3.832 3.801 3.872 . 0 0 "[ . 1]" 1
144 1 28 ILE MD 1 36 LEU HG 5.500 2.500 5.750 2.507 2.025 3.637 0.475 10 0 "[ . 1]" 1
145 1 28 ILE HA 1 29 VAL H 2.500 . 2.750 2.223 2.180 2.286 . 0 0 "[ . 1]" 1
146 1 28 ILE MG 1 29 VAL H 5.500 2.500 5.750 3.811 2.870 4.057 . 0 0 "[ . 1]" 1
147 1 29 VAL H 1 29 VAL HB 3.000 . 3.250 2.557 2.516 2.583 . 0 0 "[ . 1]" 1
148 1 29 VAL H 1 29 VAL MG1 4.200 . 4.450 3.822 3.807 3.838 . 0 0 "[ . 1]" 1
149 1 29 VAL H 1 29 VAL MG2 3.500 . 3.750 2.720 2.579 2.872 . 0 0 "[ . 1]" 1
150 1 29 VAL H 1 30 VAL H 4.200 . 4.450 4.463 4.425 4.495 0.045 7 0 "[ . 1]" 1
151 1 29 VAL H 1 36 LEU MD2 4.000 . 4.250 2.986 2.198 3.299 . 0 0 "[ . 1]" 1
152 1 29 VAL HA 1 29 VAL MG1 5.000 . 5.250 2.384 2.316 2.429 . 0 0 "[ . 1]" 1
153 1 29 VAL MG1 1 137 VAL HA 4.500 . 4.750 3.748 3.347 3.849 . 0 0 "[ . 1]" 1
154 1 29 VAL HA 1 30 VAL H 2.500 . 2.750 2.298 2.229 2.394 . 0 0 "[ . 1]" 1
155 1 30 VAL H 1 30 VAL HB 3.500 . 3.750 3.274 3.148 3.348 . 0 0 "[ . 1]" 1
156 1 30 VAL HA 1 31 VAL H 2.500 . 2.750 2.373 2.315 2.396 . 0 0 "[ . 1]" 1
157 1 30 VAL HB 1 31 VAL H 3.700 . 3.950 3.969 3.909 4.022 0.072 5 0 "[ . 1]" 1
158 1 31 VAL HA 1 31 VAL HB 3.000 . 3.250 2.983 2.489 3.040 . 0 0 "[ . 1]" 1
159 1 30 VAL QG 1 32 ALA H 4.500 . 4.750 2.274 2.129 2.514 . 0 0 "[ . 1]" 1
160 1 31 VAL HA 1 32 ALA H 2.500 . 2.750 2.681 2.624 2.721 . 0 0 "[ . 1]" 1
161 1 32 ALA H 1 33 GLY H 5.500 2.500 5.750 3.589 3.346 3.764 . 0 0 "[ . 1]" 1
162 1 32 ALA H 1 138 ILE H 4.500 . 4.750 2.881 2.789 3.009 . 0 0 "[ . 1]" 1
163 1 32 ALA H 1 139 ASP HA 4.500 . 4.750 4.772 4.754 4.785 0.035 1 0 "[ . 1]" 1
164 1 32 ALA MB 1 137 VAL MG2 6.000 3.000 6.250 4.228 4.208 4.281 . 0 0 "[ . 1]" 1
165 1 32 ALA MB 1 139 ASP QB 5.500 2.500 5.750 3.490 3.117 3.935 . 0 0 "[ . 1]" 1
166 1 32 ALA MB 1 33 GLY H 4.200 . 4.450 3.645 3.565 3.738 . 0 0 "[ . 1]" 1
167 1 33 GLY H 1 33 GLY HA3 3.000 . 3.250 2.371 2.349 2.417 . 0 0 "[ . 1]" 1
168 1 33 GLY H 1 33 GLY HA2 3.000 . 3.250 2.923 2.888 2.969 . 0 0 "[ . 1]" 1
169 1 33 GLY H 1 110 ALA H 5.000 . 5.250 4.232 3.549 4.870 . 0 0 "[ . 1]" 1
170 1 30 VAL QG 1 34 ASN H 6.500 3.500 6.750 2.286 2.113 2.420 1.387 4 10 [**-+******] 1
171 1 32 ALA HA 1 34 ASN H 4.500 . 4.750 4.589 4.445 4.738 . 0 0 "[ . 1]" 1
172 1 33 GLY H 1 34 ASN H 3.000 . 3.250 2.594 2.372 2.742 . 0 0 "[ . 1]" 1
173 1 33 GLY HA3 1 34 ASN H 3.500 . 3.750 2.733 2.673 2.783 . 0 0 "[ . 1]" 1
174 1 33 GLY HA2 1 34 ASN H 4.500 . 4.750 3.585 3.578 3.597 . 0 0 "[ . 1]" 1
175 1 34 ASN H 1 34 ASN HA 3.000 . 3.250 2.990 2.986 2.992 . 0 0 "[ . 1]" 1
176 1 34 ASN H 1 34 ASN HB3 3.500 . 3.750 3.179 2.702 3.584 . 0 0 "[ . 1]" 1
177 1 34 ASN H 1 34 ASN HB2 3.500 . 3.750 2.759 2.506 3.138 . 0 0 "[ . 1]" 1
178 1 34 ASN H 1 36 LEU HB3 5.000 . 5.250 5.127 4.910 5.282 0.032 8 0 "[ . 1]" 1
179 1 34 ASN HA 1 34 ASN HB3 3.000 . 3.250 2.892 2.720 3.035 . 0 0 "[ . 1]" 1
180 1 34 ASN HA 1 34 ASN HB2 3.000 . 3.250 2.753 2.486 2.966 . 0 0 "[ . 1]" 1
181 1 34 ASN HA 1 35 LYS H 3.500 . 3.750 2.411 2.363 2.478 . 0 0 "[ . 1]" 1
182 1 34 ASN HB3 1 35 LYS H 3.500 . 3.750 3.164 2.765 3.760 0.010 10 0 "[ . 1]" 1
183 1 34 ASN HB2 1 35 LYS H 3.800 . 4.050 4.061 3.934 4.119 0.069 3 0 "[ . 1]" 1
184 1 35 LYS H 1 35 LYS QG 4.500 . 4.750 2.585 2.252 3.132 . 0 0 "[ . 1]" 1
185 1 35 LYS HA 1 36 LEU H 3.000 . 3.250 2.236 2.218 2.256 . 0 0 "[ . 1]" 1
186 1 36 LEU H 1 36 LEU HB3 3.500 . 3.750 2.276 2.165 2.447 . 0 0 "[ . 1]" 1
187 1 36 LEU H 1 36 LEU HB2 3.500 . 3.750 3.305 3.122 3.649 . 0 0 "[ . 1]" 1
188 1 36 LEU H 1 107 VAL MG1 4.500 . 4.750 3.764 3.709 3.822 . 0 0 "[ . 1]" 1
189 1 35 LYS QB 1 36 LEU HA 4.500 . 4.750 4.279 4.173 4.332 . 0 0 "[ . 1]" 1
190 1 36 LEU HA 1 36 LEU MD1 4.500 . 4.750 2.196 1.914 2.605 . 0 0 "[ . 1]" 1
191 1 36 LEU MD1 1 37 ARG H 4.500 . 4.750 1.951 1.847 2.079 . 0 0 "[ . 1]" 1
192 1 36 LEU MD1 1 37 ARG HA 4.500 . 4.750 3.380 3.206 3.698 . 0 0 "[ . 1]" 1
193 1 30 VAL HB 1 36 LEU MD1 5.200 2.200 5.450 3.531 2.973 4.219 . 0 0 "[ . 1]" 1
194 1 36 LEU MD1 1 38 LEU QB 5.000 . 5.250 2.965 2.580 3.277 . 0 0 "[ . 1]" 1
195 1 36 LEU MD1 1 107 VAL H 4.700 . 4.950 4.081 3.896 4.229 . 0 0 "[ . 1]" 1
196 1 36 LEU MD1 1 105 PHE QE 8.000 5.000 8.250 5.133 4.533 6.111 0.467 4 0 "[ . 1]" 1
197 1 36 LEU HA 1 36 LEU MD2 4.500 . 4.750 3.930 3.852 4.065 . 0 0 "[ . 1]" 1
198 1 36 LEU MD2 1 107 VAL HB 6.000 3.000 6.250 4.403 4.081 4.663 . 0 0 "[ . 1]" 1
199 1 36 LEU MD2 1 38 LEU QB 5.500 2.500 5.750 4.004 3.694 4.138 . 0 0 "[ . 1]" 1
200 1 36 LEU HA 1 37 ARG H 3.000 . 3.250 2.246 2.212 2.282 . 0 0 "[ . 1]" 1
201 1 37 ARG H 1 38 LEU H 4.500 . 4.750 4.435 4.351 4.468 . 0 0 "[ . 1]" 1
202 1 37 ARG H 1 37 ARG QG 4.500 . 4.750 3.166 1.917 4.098 . 0 0 "[ . 1]" 1
203 1 36 LEU HB2 1 37 ARG HA 5.500 2.500 5.750 5.716 5.552 5.766 0.016 2 0 "[ . 1]" 1
204 1 37 ARG HA 1 106 THR MG 5.000 . 5.250 3.776 3.603 4.037 . 0 0 "[ . 1]" 1
205 1 37 ARG HA 1 38 LEU H 2.500 . 2.750 2.294 2.234 2.331 . 0 0 "[ . 1]" 1
206 1 38 LEU H 1 38 LEU HB2 3.000 . 3.250 3.212 3.118 3.284 0.034 9 0 "[ . 1]" 1
207 1 38 LEU H 1 38 LEU QD 5.500 2.500 5.750 3.924 3.886 3.967 . 0 0 "[ . 1]" 1
208 1 38 LEU H 1 104 ILE MG 4.500 . 4.750 3.666 3.644 3.705 . 0 0 "[ . 1]" 1
209 1 38 LEU HA 1 38 LEU QD 4.000 3.500 4.250 2.017 1.851 2.163 1.649 2 10 [*+*******-] 1
210 1 38 LEU QD 1 39 ASP H 4.500 2.500 4.750 2.178 1.940 2.384 0.560 5 1 "[ + 1]" 1
211 1 38 LEU QD 1 133 LEU HG 5.000 . 5.250 3.686 3.402 4.029 . 0 0 "[ . 1]" 1
212 1 38 LEU HA 1 39 ASP H 2.500 . 2.750 2.232 2.206 2.283 . 0 0 "[ . 1]" 1
213 1 38 LEU HB2 1 39 ASP H 4.000 . 4.250 4.252 4.153 4.298 0.048 10 0 "[ . 1]" 1
214 1 39 ASP H 1 39 ASP HB2 2.500 . 2.750 2.539 2.399 2.754 0.004 8 0 "[ . 1]" 1
215 1 39 ASP H 1 39 ASP HB3 3.500 . 3.750 3.556 2.832 3.778 0.028 3 0 "[ . 1]" 1
216 1 39 ASP HA 1 40 VAL H 2.500 . 2.750 2.220 2.201 2.243 . 0 0 "[ . 1]" 1
217 1 40 VAL H 1 40 VAL HB 3.500 . 3.750 3.766 3.661 3.812 0.062 10 0 "[ . 1]" 1
218 1 40 VAL H 1 40 VAL MG1 4.000 . 4.250 3.080 2.793 3.274 . 0 0 "[ . 1]" 1
219 1 40 VAL H 1 40 VAL MG2 5.500 2.500 5.750 2.060 1.904 2.187 0.596 8 3 "[ * -. + 1]" 1
220 1 40 VAL H 1 104 ILE QG 4.500 . 4.750 3.855 3.618 4.105 . 0 0 "[ . 1]" 1
221 1 40 VAL HA 1 41 PRO QD 3.500 . 3.750 1.949 1.917 1.971 . 0 0 "[ . 1]" 1
222 1 25 PRO QD 1 40 VAL HA 5.500 2.500 5.750 2.829 2.342 3.933 0.158 6 0 "[ . 1]" 1
223 1 40 VAL HA 1 40 VAL MG1 5.500 2.500 5.750 2.242 2.166 2.382 0.334 1 0 "[ . 1]" 1
224 1 40 VAL HA 1 40 VAL MG2 5.500 2.500 5.750 3.190 3.178 3.207 . 0 0 "[ . 1]" 1
225 1 40 VAL MG1 1 52 TRP HH2 5.500 2.500 5.750 2.698 2.232 3.088 0.268 2 0 "[ . 1]" 1
226 1 40 VAL MG1 1 52 TRP HZ2 5.500 2.500 5.750 3.843 3.335 4.101 . 0 0 "[ . 1]" 1
227 1 40 VAL MG2 1 103 SER QB 5.500 2.500 5.750 2.931 1.854 3.222 0.646 3 2 "[ -+ . 1]" 1
228 1 41 PRO HA 1 102 ARG HA 3.000 . 3.250 2.732 2.278 3.268 0.018 1 0 "[ . 1]" 1
229 1 41 PRO HA 1 42 ILE H 2.500 . 2.750 2.271 2.215 2.309 . 0 0 "[ . 1]" 1
230 1 42 ILE H 1 42 ILE QG 4.000 . 4.250 2.223 1.922 2.328 . 0 0 "[ . 1]" 1
231 1 42 ILE H 1 42 ILE MG 4.500 . 4.750 3.934 3.864 3.972 . 0 0 "[ . 1]" 1
232 1 42 ILE H 1 42 ILE MD 4.500 . 4.750 3.881 3.540 3.964 . 0 0 "[ . 1]" 1
233 1 42 ILE H 1 102 ARG HA 3.500 . 3.750 2.968 2.664 3.285 . 0 0 "[ . 1]" 1
234 1 17 HIS HD2 1 42 ILE HA 5.500 2.500 5.750 5.633 5.336 5.814 0.064 3 0 "[ . 1]" 1
235 1 24 ILE MD 1 42 ILE HA 5.500 2.500 5.750 2.604 1.917 3.018 0.583 3 1 "[ + . 1]" 1
236 1 42 ILE HA 1 42 ILE MG 3.500 . 3.750 1.997 1.934 2.046 . 0 0 "[ . 1]" 1
237 1 16 ILE H 1 42 ILE MG 4.500 . 4.750 3.976 3.942 4.017 . 0 0 "[ . 1]" 1
238 1 42 ILE MG 1 120 VAL QG 6.500 3.500 6.750 4.123 4.056 4.184 . 0 0 "[ . 1]" 1
239 1 16 ILE HA 1 43 SER H 4.500 . 4.750 3.588 3.409 3.806 . 0 0 "[ . 1]" 1
240 1 42 ILE HA 1 43 SER H 2.500 . 2.750 2.570 2.424 2.666 . 0 0 "[ . 1]" 1
241 1 42 ILE HB 1 43 SER H 3.000 . 3.250 2.829 2.495 3.117 . 0 0 "[ . 1]" 1
242 1 42 ILE QG 1 43 SER H 5.500 2.500 5.750 4.306 4.207 4.460 . 0 0 "[ . 1]" 1
243 1 42 ILE MG 1 43 SER H 3.500 . 3.750 2.193 1.986 2.554 . 0 0 "[ . 1]" 1
244 1 43 SER H 1 43 SER HB3 3.100 . 3.350 2.735 2.345 2.992 . 0 0 "[ . 1]" 1
245 1 43 SER H 1 43 SER HB2 3.000 . 3.250 2.344 2.093 2.815 . 0 0 "[ . 1]" 1
246 1 43 SER HA 1 44 GLY H 3.000 . 3.250 3.040 2.963 3.140 . 0 0 "[ . 1]" 1
247 1 43 SER HB2 1 44 GLY H 3.200 . 3.450 3.453 3.384 3.471 0.021 7 0 "[ . 1]" 1
248 1 43 SER HB3 1 44 GLY H 3.000 . 3.250 2.162 1.940 2.739 . 0 0 "[ . 1]" 1
249 1 44 GLY H 1 44 GLY HA3 3.000 . 3.250 2.395 2.362 2.440 . 0 0 "[ . 1]" 1
250 1 44 GLY H 1 44 GLY HA2 3.000 . 3.250 2.951 2.918 2.980 . 0 0 "[ . 1]" 1
251 1 44 GLY H 1 45 ASP H 4.500 . 4.750 4.166 3.932 4.244 . 0 0 "[ . 1]" 1
252 1 14 PRO QB 1 45 ASP H 5.600 2.600 5.850 4.894 4.726 4.962 . 0 0 "[ . 1]" 1
253 1 44 GLY HA3 1 45 ASP H 3.200 . 3.450 2.271 2.199 2.306 . 0 0 "[ . 1]" 1
254 1 44 GLY HA2 1 45 ASP H 3.000 . 3.250 3.022 2.947 3.175 . 0 0 "[ . 1]" 1
255 1 45 ASP H 1 45 ASP HA 3.000 . 3.250 2.965 2.962 2.981 . 0 0 "[ . 1]" 1
256 1 45 ASP H 1 45 ASP HB3 3.000 . 3.250 3.088 3.005 3.202 . 0 0 "[ . 1]" 1
257 1 45 ASP H 1 45 ASP HB2 3.000 . 3.250 2.931 2.780 3.023 . 0 0 "[ . 1]" 1
258 1 45 ASP HA 1 45 ASP HB2 2.500 . 2.750 2.674 2.620 2.735 . 0 0 "[ . 1]" 1
259 1 45 ASP HA 1 46 PRO HA 2.500 . 2.750 1.914 1.862 1.951 . 0 0 "[ . 1]" 1
260 1 12 GLU HA 1 45 ASP HB3 4.700 . 4.950 4.910 4.759 4.968 0.018 6 0 "[ . 1]" 1
261 1 12 GLU HA 1 45 ASP HB2 4.700 . 4.950 4.952 4.922 4.976 0.026 3 0 "[ . 1]" 1
262 1 46 PRO HA 1 47 ALA H 4.000 . 4.250 3.590 3.559 3.598 . 0 0 "[ . 1]" 1
263 1 46 PRO HB3 1 47 ALA H 3.500 . 3.750 3.747 3.537 3.806 0.056 3 0 "[ . 1]" 1
264 1 46 PRO HB2 1 47 ALA H 3.000 . 3.250 2.598 2.158 2.741 . 0 0 "[ . 1]" 1
265 1 47 ALA HA 1 48 PRO HD2 3.000 . 3.250 2.408 2.379 2.431 . 0 0 "[ . 1]" 1
266 1 47 ALA HA 1 48 PRO HD3 3.000 . 3.250 2.018 1.977 2.091 . 0 0 "[ . 1]" 1
267 1 47 ALA MB 1 48 PRO HD2 4.500 . 4.750 3.019 2.846 3.229 . 0 0 "[ . 1]" 1
268 1 47 ALA MB 1 48 PRO HD3 4.000 . 4.250 3.578 3.543 3.616 . 0 0 "[ . 1]" 1
269 1 48 PRO HA 1 49 THR H 2.500 . 2.750 2.729 2.696 2.769 0.019 3 0 "[ . 1]" 1
270 1 49 THR H 1 49 THR HB 3.000 . 3.250 2.874 2.742 3.045 . 0 0 "[ . 1]" 1
271 1 49 THR H 1 49 THR MG 4.500 . 4.750 3.845 3.760 3.877 . 0 0 "[ . 1]" 1
272 1 49 THR H 1 50 VAL H 3.500 . 3.750 3.770 3.724 3.803 0.053 10 0 "[ . 1]" 1
273 1 49 THR H 1 122 VAL HB 5.300 2.300 5.550 4.333 3.941 5.601 0.051 3 0 "[ . 1]" 1
274 1 49 THR HA 1 49 THR HB 3.000 . 3.250 2.992 2.941 3.015 . 0 0 "[ . 1]" 1
275 1 49 THR HB 1 51 ILE H 4.500 . 4.750 4.766 4.757 4.780 0.030 4 0 "[ . 1]" 1
276 1 49 THR HA 1 50 VAL H 3.500 . 3.750 2.358 2.350 2.364 . 0 0 "[ . 1]" 1
277 1 49 THR HB 1 50 VAL H 4.300 . 4.550 4.337 4.275 4.370 . 0 0 "[ . 1]" 1
278 1 49 THR MG 1 50 VAL H 4.800 . 5.050 3.730 3.642 3.767 . 0 0 "[ . 1]" 1
279 1 50 VAL H 1 50 VAL HB 3.200 . 3.450 2.659 2.602 2.698 . 0 0 "[ . 1]" 1
280 1 50 VAL H 1 50 VAL MG1 3.700 . 3.950 1.848 1.791 1.905 . 0 0 "[ . 1]" 1
281 1 50 VAL H 1 50 VAL MG2 4.200 . 4.450 3.729 3.714 3.740 . 0 0 "[ . 1]" 1
282 1 50 VAL HA 1 122 VAL HA 3.500 . 3.750 1.986 1.920 2.105 . 0 0 "[ . 1]" 1
283 1 48 PRO HB2 1 50 VAL HB 4.000 . 4.250 4.257 4.174 4.301 0.051 10 0 "[ . 1]" 1
284 1 50 VAL HB 1 122 VAL MG1 4.500 . 4.750 2.577 2.269 3.185 . 0 0 "[ . 1]" 1
285 1 50 VAL MG1 1 52 TRP HE1 4.000 . 4.250 3.056 2.839 3.213 . 0 0 "[ . 1]" 1
286 1 50 VAL MG2 1 103 SER QB 3.500 . 3.750 1.957 1.842 2.064 . 0 0 "[ . 1]" 1
287 1 50 VAL HA 1 50 VAL MG2 3.500 . 3.750 2.338 2.318 2.356 . 0 0 "[ . 1]" 1
288 1 50 VAL MG2 1 52 TRP HE1 4.500 . 4.750 3.355 3.133 3.484 . 0 0 "[ . 1]" 1
289 1 50 VAL HA 1 51 ILE H 2.500 . 2.750 2.251 2.228 2.272 . 0 0 "[ . 1]" 1
290 1 51 ILE H 1 51 ILE HB 3.000 . 3.250 2.221 2.016 2.276 . 0 0 "[ . 1]" 1
291 1 51 ILE H 1 51 ILE HG13 3.500 . 3.750 3.157 2.261 3.757 0.007 1 0 "[ . 1]" 1
292 1 51 ILE H 1 51 ILE MG 4.000 . 4.250 3.627 3.213 3.685 . 0 0 "[ . 1]" 1
293 1 51 ILE H 1 51 ILE MD 4.000 . 4.250 3.340 1.949 3.541 . 0 0 "[ . 1]" 1
294 1 51 ILE H 1 121 THR H 3.500 . 3.750 2.799 2.574 3.097 . 0 0 "[ . 1]" 1
295 1 51 ILE H 1 122 VAL HA 4.500 . 4.750 3.412 3.272 3.584 . 0 0 "[ . 1]" 1
296 1 51 ILE HA 1 51 ILE MD 4.500 . 4.750 2.980 1.927 3.816 . 0 0 "[ . 1]" 1
297 1 51 ILE MG 1 52 TRP H 4.000 . 4.250 3.175 3.057 3.327 . 0 0 "[ . 1]" 1
298 1 51 ILE MG 1 121 THR HB 4.000 . 4.250 3.408 3.257 3.519 . 0 0 "[ . 1]" 1
299 1 49 THR HB 1 51 ILE MD 5.500 2.500 5.750 4.015 2.492 4.721 0.008 8 0 "[ . 1]" 1
300 1 49 THR MG 1 51 ILE MD 6.500 3.500 6.750 2.788 2.107 3.324 1.393 8 9 "[*** ***+*-]" 1
301 1 51 ILE HA 1 52 TRP H 3.000 . 3.250 2.251 2.214 2.293 . 0 0 "[ . 1]" 1
302 1 52 TRP H 1 52 TRP HB2 3.500 . 3.750 2.260 2.211 2.329 . 0 0 "[ . 1]" 1
303 1 52 TRP HA 1 120 VAL HA 3.500 . 3.750 2.164 1.978 2.273 . 0 0 "[ . 1]" 1
304 1 52 TRP HE1 1 103 SER HA 3.700 . 3.950 3.824 3.697 3.985 0.035 7 0 "[ . 1]" 1
305 1 52 TRP HE1 1 103 SER QB 3.500 . 3.750 2.456 2.107 3.431 . 0 0 "[ . 1]" 1
306 1 50 VAL MG2 1 52 TRP HE3 5.500 2.500 5.750 4.781 4.736 4.806 . 0 0 "[ . 1]" 1
307 1 52 TRP HE3 1 133 LEU MD2 3.500 . 3.750 2.838 2.756 2.910 . 0 0 "[ . 1]" 1
308 1 52 TRP HE3 1 133 LEU MD1 3.700 . 3.950 3.140 3.102 3.180 . 0 0 "[ . 1]" 1
309 1 52 TRP HE3 1 120 VAL HB 3.500 . 3.750 2.212 2.136 2.271 . 0 0 "[ . 1]" 1
310 1 52 TRP HZ2 1 103 SER HA 4.200 . 4.450 4.468 4.374 4.514 0.064 9 0 "[ . 1]" 1
311 1 52 TRP HZ2 1 103 SER QB 3.500 . 3.750 2.642 2.293 2.814 . 0 0 "[ . 1]" 1
312 1 52 TRP HZ2 1 104 ILE HA 3.800 . 4.050 4.085 4.040 4.118 0.068 8 0 "[ . 1]" 1
313 1 52 TRP HZ2 1 105 PHE QD 5.500 2.500 5.750 5.083 4.857 5.334 . 0 0 "[ . 1]" 1
314 1 40 VAL HB 1 52 TRP HZ2 4.500 . 4.750 4.742 4.640 4.775 0.025 2 0 "[ . 1]" 1
315 1 50 VAL MG1 1 52 TRP HZ2 5.200 2.200 5.450 4.267 4.073 4.344 . 0 0 "[ . 1]" 1
316 1 38 LEU HG 1 52 TRP HZ2 5.500 2.500 5.750 4.435 4.165 4.936 . 0 0 "[ . 1]" 1
317 1 52 TRP HZ2 1 120 VAL QG . 2.500 4.750 3.394 3.315 3.483 . 0 0 "[ . 1]" 1
318 1 52 TRP HZ3 1 119 THR HA 5.500 2.500 5.750 5.748 5.653 5.802 0.052 7 0 "[ . 1]" 1
319 1 52 TRP HB2 1 52 TRP HZ3 6.500 3.500 6.750 6.501 6.480 6.514 . 0 0 "[ . 1]" 1
320 1 52 TRP HB3 1 52 TRP HZ3 5.500 2.500 5.750 5.234 5.160 5.273 . 0 0 "[ . 1]" 1
321 1 52 TRP HZ3 1 118 TYR HB2 4.500 . 4.750 4.830 4.785 4.855 0.105 9 0 "[ . 1]" 1
322 1 52 TRP HZ3 1 131 VAL QG 5.200 2.200 5.450 4.064 4.043 4.088 . 0 0 "[ . 1]" 1
323 1 52 TRP HH2 1 105 PHE QB 5.500 2.500 5.750 4.162 3.813 4.352 . 0 0 "[ . 1]" 1
324 1 52 TRP HA 1 53 GLN H 2.500 . 2.750 2.273 2.238 2.298 . 0 0 "[ . 1]" 1
325 1 53 GLN H 1 53 GLN HA 5.500 2.500 5.750 2.976 2.947 3.003 . 0 0 "[ . 1]" 1
326 1 53 GLN H 1 53 GLN QG 4.500 . 4.750 3.461 2.113 4.083 . 0 0 "[ . 1]" 1
327 1 53 GLN H 1 119 THR H 3.000 . 3.250 3.093 2.734 3.284 0.034 4 0 "[ . 1]" 1
328 1 51 ILE MG 1 53 GLN HE21 5.500 2.500 5.750 3.966 2.171 4.823 0.329 5 0 "[ . 1]" 1
329 1 53 GLN HA 1 54 LYS H 2.500 . 2.750 2.374 2.257 2.467 . 0 0 "[ . 1]" 1
330 1 54 LYS HA 1 118 TYR HA 3.500 . 3.750 2.215 1.950 2.552 . 0 0 "[ . 1]" 1
331 1 54 LYS HA 1 55 ALA H 2.500 . 2.750 2.319 2.213 2.416 . 0 0 "[ . 1]" 1
332 1 55 ALA H 1 57 THR MG 6.500 3.500 6.750 5.054 2.553 5.499 0.947 4 1 "[ +. 1]" 1
333 1 55 ALA H 1 118 TYR HA 3.500 . 3.750 2.690 2.003 3.365 . 0 0 "[ . 1]" 1
334 1 55 ALA HA 1 56 ILE H 3.000 . 3.250 2.269 2.214 2.318 . 0 0 "[ . 1]" 1
335 1 55 ALA MB 1 56 ILE H 4.000 . 4.250 3.292 2.912 3.634 . 0 0 "[ . 1]" 1
336 1 56 ILE H 1 56 ILE HA 3.000 . 3.250 2.917 2.357 2.999 . 0 0 "[ . 1]" 1
337 1 56 ILE H 1 56 ILE HB 3.100 . 3.350 2.577 2.370 3.433 0.083 4 0 "[ . 1]" 1
338 1 56 ILE H 1 56 ILE QG 4.100 . 4.350 2.719 2.263 3.930 . 0 0 "[ . 1]" 1
339 1 56 ILE H 1 56 ILE MG 4.500 . 4.750 3.634 2.042 3.999 . 0 0 "[ . 1]" 1
340 1 56 ILE HA 1 56 ILE MD 4.400 . 4.650 3.373 1.972 3.866 . 0 0 "[ . 1]" 1
341 1 56 ILE HA 1 57 THR H 3.200 . 3.450 3.184 2.388 3.557 0.107 7 0 "[ . 1]" 1
342 1 56 ILE HB 1 57 THR H 3.700 . 3.950 3.447 2.230 3.969 0.019 5 0 "[ . 1]" 1
343 1 57 THR H 1 57 THR HB 3.700 . 3.950 3.370 2.450 3.959 0.009 6 0 "[ . 1]" 1
344 1 57 THR H 1 57 THR MG 4.500 . 4.750 2.247 1.921 2.838 . 0 0 "[ . 1]" 1
345 1 57 THR HA 1 57 THR HB 3.000 . 3.250 2.467 2.404 2.624 . 0 0 "[ . 1]" 1
346 1 56 ILE H 1 58 GLN H 4.500 . 4.750 4.529 4.140 4.775 0.025 7 0 "[ . 1]" 1
347 1 57 THR HA 1 58 GLN H 4.500 . 4.750 3.113 2.655 3.561 . 0 0 "[ . 1]" 1
348 1 58 GLN H 1 58 GLN HA 3.000 . 3.250 2.851 2.361 3.002 . 0 0 "[ . 1]" 1
349 1 60 ASN H 1 60 ASN HB3 5.500 2.500 5.750 3.470 2.497 4.055 0.003 6 0 "[ . 1]" 1
350 1 60 ASN H 1 60 ASN HB2 5.500 2.500 5.750 2.944 2.497 3.536 0.003 10 0 "[ . 1]" 1
351 1 61 LYS HA 1 62 ALA H 2.500 . 2.750 2.815 2.799 2.834 0.084 9 0 "[ . 1]" 1
352 1 61 LYS QB 1 62 ALA H 2.500 . 2.750 2.041 1.993 2.074 . 0 0 "[ . 1]" 1
353 1 61 LYS QG 1 62 ALA H 2.500 . 2.750 2.457 2.315 2.541 . 0 0 "[ . 1]" 1
354 1 62 ALA HA 1 63 PRO HD3 3.000 . 3.250 2.332 2.157 2.424 . 0 0 "[ . 1]" 1
355 1 62 ALA HA 1 63 PRO HD2 3.000 . 3.250 2.726 2.709 2.757 . 0 0 "[ . 1]" 1
356 1 62 ALA MB 1 63 PRO HD3 3.500 . 3.750 2.972 2.910 3.072 . 0 0 "[ . 1]" 1
357 1 62 ALA MB 1 63 PRO HD2 3.500 . 3.750 1.975 1.905 2.159 . 0 0 "[ . 1]" 1
358 1 63 PRO HA 1 64 ALA H 2.500 . 2.750 2.452 2.446 2.457 . 0 0 "[ . 1]" 1
359 1 63 PRO QB 1 64 ALA H 4.500 . 4.750 2.619 2.610 2.629 . 0 0 "[ . 1]" 1
360 1 63 PRO QG 1 64 ALA H 4.500 . 4.750 4.220 4.211 4.228 . 0 0 "[ . 1]" 1
361 1 64 ALA H 1 64 ALA HA 3.000 . 3.250 2.773 2.362 3.003 . 0 0 "[ . 1]" 1
362 1 64 ALA MB 1 66 PRO QG 6.000 3.000 6.250 3.911 3.387 4.293 . 0 0 "[ . 1]" 1
363 1 64 ALA HA 1 65 ARG H 2.500 . 2.750 2.425 2.234 2.776 0.026 5 0 "[ . 1]" 1
364 1 65 ARG H 1 65 ARG QG 4.000 . 4.250 2.568 1.882 3.913 . 0 0 "[ . 1]" 1
365 1 65 ARG H 1 65 ARG QD 5.000 . 5.250 3.806 2.154 4.699 . 0 0 "[ . 1]" 1
366 1 65 ARG HA 1 66 PRO HD3 3.500 . 3.750 2.726 2.553 2.878 . 0 0 "[ . 1]" 1
367 1 65 ARG HA 1 66 PRO HD2 3.500 . 3.750 2.192 2.131 2.267 . 0 0 "[ . 1]" 1
368 1 65 ARG HB3 1 66 PRO HD3 4.500 . 4.750 4.793 4.780 4.803 0.053 4 0 "[ . 1]" 1
369 1 65 ARG HB2 1 66 PRO HD2 4.300 . 4.550 4.424 4.188 4.587 0.037 10 0 "[ . 1]" 1
370 1 66 PRO HA 1 67 ALA H 2.500 . 2.750 2.495 2.253 2.758 0.008 4 0 "[ . 1]" 1
371 1 66 PRO QB 1 67 ALA H 4.000 . 4.250 2.564 1.984 3.177 . 0 0 "[ . 1]" 1
372 1 66 PRO QG 1 67 ALA H 5.000 . 5.250 4.157 3.670 4.618 . 0 0 "[ . 1]" 1
373 1 67 ALA H 1 67 ALA HA 3.000 . 3.250 2.952 2.833 3.002 . 0 0 "[ . 1]" 1
374 1 67 ALA HA 1 68 PRO HD3 3.000 . 3.250 2.325 2.205 2.701 . 0 0 "[ . 1]" 1
375 1 67 ALA HA 1 68 PRO HD2 3.000 . 3.250 2.411 2.081 2.793 . 0 0 "[ . 1]" 1
376 1 68 PRO HA 1 69 ASP H 2.500 . 2.750 2.301 2.219 2.498 . 0 0 "[ . 1]" 1
377 1 68 PRO QB 1 69 ASP H 4.000 . 4.250 3.412 2.516 3.806 . 0 0 "[ . 1]" 1
378 1 69 ASP H 1 69 ASP HA 3.000 . 3.250 2.740 2.363 3.003 . 0 0 "[ . 1]" 1
379 1 69 ASP H 1 70 ALA H 3.000 . 3.250 3.203 3.121 3.264 0.014 3 0 "[ . 1]" 1
380 1 69 ASP H 1 70 ALA MB 5.500 2.500 5.750 4.675 4.623 4.726 . 0 0 "[ . 1]" 1
381 1 68 PRO HA 1 70 ALA H 4.500 . 4.750 4.467 4.267 4.689 . 0 0 "[ . 1]" 1
382 1 69 ASP HA 1 70 ALA H 2.500 . 2.750 2.576 2.498 2.633 . 0 0 "[ . 1]" 1
383 1 69 ASP QB 1 70 ALA H 4.500 . 4.750 3.924 3.911 3.929 . 0 0 "[ . 1]" 1
384 1 70 ALA H 1 70 ALA HA 3.000 . 3.250 2.763 2.755 2.775 . 0 0 "[ . 1]" 1
385 1 70 ALA HA 1 71 PRO HD3 3.000 . 3.250 2.093 2.082 2.103 . 0 0 "[ . 1]" 1
386 1 70 ALA HA 1 71 PRO HD2 3.000 . 3.250 2.510 2.500 2.516 . 0 0 "[ . 1]" 1
387 1 70 ALA MB 1 71 PRO HD3 5.000 . 5.250 3.773 3.769 3.778 . 0 0 "[ . 1]" 1
388 1 70 ALA MB 1 71 PRO HD2 5.500 2.500 5.750 3.854 3.827 3.873 . 0 0 "[ . 1]" 1
389 1 69 ASP QB 1 71 PRO HA 5.500 2.500 5.750 4.746 4.655 4.793 . 0 0 "[ . 1]" 1
390 1 69 ASP QB 1 71 PRO HB3 4.200 . 4.450 4.033 4.024 4.039 . 0 0 "[ . 1]" 1
391 1 69 ASP QB 1 71 PRO HB2 5.800 2.800 6.050 5.517 5.510 5.524 . 0 0 "[ . 1]" 1
392 1 70 ALA HA 1 71 PRO QG 4.500 . 4.750 3.918 3.912 3.923 . 0 0 "[ . 1]" 1
393 1 71 PRO HA 1 72 GLU H 3.000 . 3.250 2.283 2.220 2.477 . 0 0 "[ . 1]" 1
394 1 72 GLU H 1 72 GLU HB3 3.000 . 3.250 2.898 2.457 3.266 0.016 3 0 "[ . 1]" 1
395 1 72 GLU H 1 72 GLU QG 3.500 . 3.750 2.601 1.922 3.334 . 0 0 "[ . 1]" 1
396 1 72 GLU HA 1 73 ASP H 2.500 . 2.750 2.390 2.221 2.768 0.018 6 0 "[ . 1]" 1
397 1 73 ASP H 1 73 ASP HA 3.000 . 3.250 2.951 2.864 3.002 . 0 0 "[ . 1]" 1
398 1 73 ASP HA 1 74 THR H 2.500 . 2.750 2.351 2.225 2.696 . 0 0 "[ . 1]" 1
399 1 74 THR H 1 74 THR HA 3.000 . 3.250 2.909 2.364 3.003 . 0 0 "[ . 1]" 1
400 1 74 THR H 1 74 THR HB 3.700 . 3.950 3.265 2.611 3.815 . 0 0 "[ . 1]" 1
401 1 74 THR H 1 74 THR MG 4.500 . 4.750 3.340 2.235 3.955 . 0 0 "[ . 1]" 1
402 1 74 THR H 1 75 GLY H 3.000 . 3.250 2.715 2.239 3.255 0.005 5 0 "[ . 1]" 1
403 1 74 THR HA 1 75 GLY H 3.500 . 3.750 3.087 2.518 3.562 . 0 0 "[ . 1]" 1
404 1 75 GLY QA 1 76 ASP H 4.500 . 4.750 2.392 2.203 2.809 . 0 0 "[ . 1]" 1
405 1 76 ASP H 1 76 ASP QB 3.000 . 3.250 2.601 2.211 2.814 . 0 0 "[ . 1]" 1
406 1 76 ASP HA 1 77 SER H 3.000 . 3.250 2.621 2.235 2.998 . 0 0 "[ . 1]" 1
407 1 77 SER H 1 77 SER QB 3.500 . 3.750 2.446 2.063 2.834 . 0 0 "[ . 1]" 1
408 1 76 ASP H 1 78 ASP H 4.500 . 4.750 4.507 3.842 4.765 0.015 6 0 "[ . 1]" 1
409 1 77 SER HA 1 78 ASP H 3.500 . 3.750 2.666 2.263 3.558 . 0 0 "[ . 1]" 1
410 1 78 ASP H 1 78 ASP HA 3.000 . 3.250 2.844 2.356 2.949 . 0 0 "[ . 1]" 1
411 1 78 ASP HA 1 79 GLU H 3.500 . 3.750 2.860 2.224 3.592 . 0 0 "[ . 1]" 1
412 1 79 GLU HA 1 80 TRP H 2.500 . 2.750 2.728 2.661 2.762 0.012 10 0 "[ . 1]" 1
413 1 79 GLU QB 1 80 TRP H 2.500 . 2.750 2.021 1.963 2.131 . 0 0 "[ . 1]" 1
414 1 80 TRP H 1 80 TRP HA 3.000 . 3.250 2.977 2.904 2.997 . 0 0 "[ . 1]" 1
415 1 80 TRP H 1 80 TRP HD1 4.600 . 4.850 4.883 4.863 4.939 0.089 10 0 "[ . 1]" 1
416 1 80 TRP H 1 81 VAL H 4.500 . 4.750 4.301 3.711 4.626 . 0 0 "[ . 1]" 1
417 1 80 TRP HA 1 80 TRP HD1 4.000 . 4.250 4.297 4.283 4.310 0.060 6 0 "[ . 1]" 1
418 1 80 TRP HA 1 80 TRP HZ3 4.500 . 4.750 4.782 4.774 4.792 0.042 6 0 "[ . 1]" 1
419 1 80 TRP HA 1 80 TRP HZ2 6.000 3.000 6.250 6.108 6.091 6.137 . 0 0 "[ . 1]" 1
420 1 80 TRP HA 1 80 TRP HE3 4.500 . 4.750 2.643 2.635 2.649 . 0 0 "[ . 1]" 1
421 1 80 TRP HE1 1 82 PHE HA 4.500 . 4.750 4.309 3.384 4.748 . 0 0 "[ . 1]" 1
422 1 80 TRP HA 1 81 VAL H 3.000 . 3.250 2.349 2.213 2.550 . 0 0 "[ . 1]" 1
423 1 80 TRP QB 1 81 VAL H 4.500 . 4.750 3.757 3.187 4.050 . 0 0 "[ . 1]" 1
424 1 81 VAL H 1 81 VAL HB 3.000 . 3.250 2.417 2.346 2.502 . 0 0 "[ . 1]" 1
425 1 81 VAL H 1 81 VAL QG 6.000 3.000 6.250 2.213 1.934 2.633 1.066 5 8 "[** +-****]" 1
426 1 81 VAL HA 1 81 VAL HB 3.000 . 3.250 2.918 2.441 3.038 . 0 0 "[ . 1]" 1
427 1 81 VAL H 1 82 PHE H 4.500 . 4.750 3.726 2.512 4.665 . 0 0 "[ . 1]" 1
428 1 81 VAL HA 1 82 PHE H 3.200 . 3.450 2.927 2.404 3.531 0.081 6 0 "[ . 1]" 1
429 1 81 VAL HB 1 82 PHE H 3.500 . 3.750 3.268 1.880 3.827 0.077 5 0 "[ . 1]" 1
430 1 81 VAL QG 1 82 PHE H 5.000 . 5.250 2.467 1.838 3.719 0.162 5 0 "[ . 1]" 1
431 1 82 PHE H 1 82 PHE HB3 3.000 . 3.250 2.956 2.184 3.322 0.072 1 0 "[ . 1]" 1
432 1 82 PHE H 1 82 PHE HB2 3.500 . 3.750 2.975 2.025 3.886 0.136 2 0 "[ . 1]" 1
433 1 82 PHE H 1 82 PHE QD 5.500 2.500 5.750 3.656 1.855 4.492 0.645 10 1 "[ . +]" 1
434 1 82 PHE HA 1 82 PHE QD 5.500 2.500 5.750 2.816 2.247 3.713 0.253 4 0 "[ . 1]" 1
435 1 82 PHE HA 1 82 PHE HB3 3.000 . 3.250 2.845 2.455 3.034 . 0 0 "[ . 1]" 1
436 1 82 PHE HA 1 82 PHE HB2 3.000 . 3.250 2.556 2.368 2.786 . 0 0 "[ . 1]" 1
437 1 82 PHE H 1 83 ASP H 4.500 . 4.750 3.659 2.515 4.699 . 0 0 "[ . 1]" 1
438 1 82 PHE HB3 1 83 ASP H 3.500 . 3.750 2.578 1.976 3.771 0.021 10 0 "[ . 1]" 1
439 1 82 PHE HB2 1 83 ASP H 3.500 . 3.750 2.996 1.873 3.715 . 0 0 "[ . 1]" 1
440 1 83 ASP H 1 83 ASP HA 3.000 . 3.250 2.810 2.363 3.001 . 0 0 "[ . 1]" 1
441 1 83 ASP HA 1 84 LYS H 3.500 . 3.750 2.653 2.208 3.592 . 0 0 "[ . 1]" 1
442 1 85 LYS HA 1 86 LEU H 3.000 . 3.250 2.502 2.209 3.029 . 0 0 "[ . 1]" 1
443 1 89 GLU HA 1 90 THR H 3.500 . 3.750 2.728 2.240 3.595 . 0 0 "[ . 1]" 1
444 1 90 THR H 1 90 THR HA 3.000 . 3.250 2.953 2.855 3.000 . 0 0 "[ . 1]" 1
445 1 90 THR H 1 90 THR MG 4.000 . 4.250 3.023 1.958 3.659 . 0 0 "[ . 1]" 1
446 1 90 THR HA 1 91 GLU H 3.500 . 3.750 2.933 2.555 3.559 . 0 0 "[ . 1]" 1
447 1 91 GLU HA 1 92 GLY H 3.300 . 3.550 2.996 2.411 3.576 0.026 2 0 "[ . 1]" 1
448 1 91 GLU QG 1 92 GLY H 4.500 . 4.750 4.014 3.651 4.338 . 0 0 "[ . 1]" 1
449 1 90 THR H 1 93 ARG H 3.500 . 3.750 3.562 3.004 3.785 0.035 4 0 "[ . 1]" 1
450 1 92 GLY QA 1 93 ARG H 3.500 . 3.750 2.834 2.600 2.951 . 0 0 "[ . 1]" 1
451 1 93 ARG H 1 93 ARG QG 4.500 . 4.750 3.381 2.339 4.034 . 0 0 "[ . 1]" 1
452 1 90 THR HB 1 94 VAL H 3.500 . 3.750 3.476 2.441 3.847 0.097 2 0 "[ . 1]" 1
453 1 93 ARG HA 1 94 VAL H 3.500 . 3.750 2.945 2.206 3.594 . 0 0 "[ . 1]" 1
454 1 94 VAL HA 1 94 VAL HB 3.000 . 3.250 2.456 2.400 2.476 . 0 0 "[ . 1]" 1
455 1 88 CYS QB 1 94 VAL QG 6.500 3.500 6.750 3.667 2.819 4.252 0.681 5 1 "[ + 1]" 1
456 1 94 VAL QG 1 96 VAL HB 5.000 . 5.250 3.614 2.960 3.849 . 0 0 "[ . 1]" 1
457 1 94 VAL HA 1 95 ARG H 3.000 . 3.250 2.247 2.202 2.316 . 0 0 "[ . 1]" 1
458 1 95 ARG H 1 95 ARG HB3 3.000 . 3.250 2.903 2.435 3.259 0.009 5 0 "[ . 1]" 1
459 1 95 ARG H 1 107 VAL H 4.500 . 4.750 4.712 4.573 4.769 0.019 9 0 "[ . 1]" 1
460 1 95 ARG H 1 107 VAL MG2 4.500 . 4.750 3.114 2.858 3.479 . 0 0 "[ . 1]" 1
461 1 95 ARG HA 1 96 VAL H 3.000 . 3.250 2.272 2.215 2.311 . 0 0 "[ . 1]" 1
462 1 96 VAL H 1 96 VAL HB 3.500 . 3.750 2.472 2.277 2.570 . 0 0 "[ . 1]" 1
463 1 96 VAL HA 1 97 GLU H 3.000 . 3.250 2.233 2.209 2.304 . 0 0 "[ . 1]" 1
464 1 97 GLU HA 1 98 THR H 2.500 . 2.750 2.282 2.210 2.337 . 0 0 "[ . 1]" 1
465 1 98 THR H 1 98 THR HB 3.500 . 3.750 2.512 2.326 2.788 . 0 0 "[ . 1]" 1
466 1 98 THR H 1 98 THR MG 4.500 . 4.750 3.220 1.943 3.785 . 0 0 "[ . 1]" 1
467 1 98 THR HA 1 103 SER HA 3.500 . 3.750 2.074 1.987 2.259 . 0 0 "[ . 1]" 1
468 1 98 THR HA 1 103 SER QB 5.500 2.500 5.750 3.839 3.620 4.080 . 0 0 "[ . 1]" 1
469 1 98 THR MG 1 103 SER HA 4.500 . 4.750 2.592 1.878 4.051 . 0 0 "[ . 1]" 1
470 1 98 THR HA 1 99 THR H 3.000 . 3.250 2.309 2.212 2.366 . 0 0 "[ . 1]" 1
471 1 98 THR MG 1 99 THR H 4.000 . 4.250 2.714 2.065 3.531 . 0 0 "[ . 1]" 1
472 1 99 THR H 1 99 THR HB 3.500 . 3.750 3.221 2.535 3.623 . 0 0 "[ . 1]" 1
473 1 99 THR H 1 99 THR MG 3.500 . 3.750 2.458 1.891 3.130 . 0 0 "[ . 1]" 1
474 1 99 THR H 1 101 ASP H 6.000 3.000 6.250 4.415 4.261 5.085 . 0 0 "[ . 1]" 1
475 1 99 THR H 1 102 ARG H 3.500 . 3.750 3.075 2.795 3.751 0.001 1 0 "[ . 1]" 1
476 1 99 THR H 1 103 SER HA 4.000 . 4.250 3.118 2.715 3.676 . 0 0 "[ . 1]" 1
477 1 99 THR H 1 104 ILE H 4.500 . 4.750 3.857 3.338 4.270 . 0 0 "[ . 1]" 1
478 1 99 THR HA 1 99 THR HB 3.000 . 3.250 2.552 2.431 2.821 . 0 0 "[ . 1]" 1
479 1 99 THR HA 1 99 THR MG 3.500 . 3.750 2.571 2.008 3.188 . 0 0 "[ . 1]" 1
480 1 99 THR HA 1 100 LYS H 3.000 . 3.250 2.707 2.619 2.746 . 0 0 "[ . 1]" 1
481 1 99 THR MG 1 100 LYS H 4.000 . 4.250 3.185 2.752 3.599 . 0 0 "[ . 1]" 1
482 1 100 LYS H 1 100 LYS HB3 3.500 . 3.750 3.052 2.414 3.536 . 0 0 "[ . 1]" 1
483 1 100 LYS H 1 100 LYS HB2 3.500 . 3.750 2.430 1.949 3.537 . 0 0 "[ . 1]" 1
484 1 100 LYS H 1 101 ASP H 3.500 . 3.750 2.905 2.796 3.213 . 0 0 "[ . 1]" 1
485 1 100 LYS HA 1 101 ASP H 3.500 . 3.750 3.571 3.541 3.626 . 0 0 "[ . 1]" 1
486 1 100 LYS HB3 1 101 ASP H 3.900 . 4.150 3.253 2.529 3.988 . 0 0 "[ . 1]" 1
487 1 100 LYS HB2 1 101 ASP H 4.100 . 4.350 3.279 2.582 3.936 . 0 0 "[ . 1]" 1
488 1 101 ASP H 1 101 ASP HB2 3.000 . 3.250 2.911 2.665 3.209 . 0 0 "[ . 1]" 1
489 1 101 ASP H 1 101 ASP HB3 3.600 . 3.850 3.224 2.884 3.746 . 0 0 "[ . 1]" 1
490 1 101 ASP H 1 102 ARG H 2.500 . 2.750 2.590 2.531 2.624 . 0 0 "[ . 1]" 1
491 1 101 ASP H 1 103 SER HA 6.500 3.500 6.750 6.698 6.583 6.766 0.016 1 0 "[ . 1]" 1
492 1 101 ASP HA 1 101 ASP HB2 3.000 . 3.250 2.727 2.508 2.998 . 0 0 "[ . 1]" 1
493 1 42 ILE QG 1 102 ARG H 5.500 2.500 5.750 4.325 3.974 4.791 . 0 0 "[ . 1]" 1
494 1 42 ILE MD 1 102 ARG H 5.000 . 5.250 4.117 4.064 4.187 . 0 0 "[ . 1]" 1
495 1 100 LYS H 1 102 ARG H 5.500 2.500 5.750 4.562 4.349 4.736 . 0 0 "[ . 1]" 1
496 1 101 ASP HA 1 102 ARG H 3.500 . 3.750 2.814 2.793 2.892 . 0 0 "[ . 1]" 1
497 1 102 ARG H 1 102 ARG HB2 5.500 2.500 5.750 3.322 2.894 4.052 . 0 0 "[ . 1]" 1
498 1 102 ARG H 1 103 SER H 4.500 . 4.750 3.814 3.688 4.369 . 0 0 "[ . 1]" 1
499 1 102 ARG HA 1 102 ARG HB2 3.000 . 3.250 2.658 2.499 2.886 . 0 0 "[ . 1]" 1
500 1 41 PRO HA 1 103 SER H 4.500 . 4.750 4.183 3.858 4.447 . 0 0 "[ . 1]" 1
501 1 42 ILE HB 1 103 SER H 4.700 . 4.950 4.566 4.387 4.750 . 0 0 "[ . 1]" 1
502 1 42 ILE MD 1 103 SER H 4.500 . 4.750 2.068 1.923 2.274 . 0 0 "[ . 1]" 1
503 1 50 VAL MG1 1 103 SER H 4.500 . 4.750 3.721 3.560 3.790 . 0 0 "[ . 1]" 1
504 1 102 ARG HA 1 103 SER H 3.000 . 3.250 2.251 2.174 2.470 . 0 0 "[ . 1]" 1
505 1 103 SER HA 1 104 ILE H 3.000 . 3.250 2.236 2.209 2.290 . 0 0 "[ . 1]" 1
506 1 104 ILE H 1 104 ILE HB 3.500 . 3.750 2.347 2.246 2.551 . 0 0 "[ . 1]" 1
507 1 104 ILE H 1 104 ILE MD 5.500 2.500 5.750 3.719 3.321 4.289 . 0 0 "[ . 1]" 1
508 1 104 ILE H 1 104 ILE MG 4.500 . 4.750 2.994 2.823 3.122 . 0 0 "[ . 1]" 1
509 1 39 ASP HA 1 104 ILE HA 3.500 . 3.750 2.587 2.310 2.752 . 0 0 "[ . 1]" 1
510 1 104 ILE HA 1 104 ILE MD 4.000 . 4.250 3.042 2.259 3.531 . 0 0 "[ . 1]" 1
511 1 104 ILE HA 1 105 PHE H 3.000 . 3.250 2.209 2.187 2.233 . 0 0 "[ . 1]" 1
512 1 105 PHE HA 1 105 PHE QD 5.000 . 5.250 2.573 1.970 3.118 0.030 5 0 "[ . 1]" 1
513 1 38 LEU HB2 1 105 PHE QD 5.000 . 5.250 3.751 2.908 4.515 . 0 0 "[ . 1]" 1
514 1 38 LEU HG 1 105 PHE QD 5.100 2.100 5.350 4.858 4.582 5.115 . 0 0 "[ . 1]" 1
515 1 38 LEU QD 1 105 PHE QD 6.500 3.500 6.750 2.648 2.013 3.247 1.487 6 6 "[**- *+ *]" 1
516 1 96 VAL HB 1 105 PHE QD 6.000 3.000 6.250 4.749 4.242 5.267 . 0 0 "[ . 1]" 1
517 1 96 VAL MG1 1 105 PHE QD 5.500 2.500 5.750 2.791 2.187 3.788 0.313 8 0 "[ . 1]" 1
518 1 96 VAL MG2 1 105 PHE QD 5.500 2.500 5.750 2.373 1.839 3.098 0.661 6 2 "[ -+ 1]" 1
519 1 105 PHE QD 1 106 THR H 6.000 3.000 6.250 3.452 2.575 4.219 0.425 1 0 "[ . 1]" 1
520 1 105 PHE QD 1 107 VAL MG1 5.000 . 5.250 3.366 2.819 3.915 . 0 0 "[ . 1]" 1
521 1 36 LEU MD2 1 105 PHE QE 6.000 3.000 6.250 3.270 2.498 4.485 0.502 8 2 "[ -. + 1]" 1
522 1 96 VAL MG2 1 105 PHE QE 5.500 2.500 5.750 2.471 2.077 2.978 0.423 2 0 "[ . 1]" 1
523 1 105 PHE QE 1 107 VAL MG1 5.000 . 5.250 2.385 1.798 3.027 0.202 9 0 "[ . 1]" 1
524 1 105 PHE QE 1 107 VAL MG2 6.000 3.000 6.250 3.761 3.299 4.302 . 0 0 "[ . 1]" 1
525 1 105 PHE QE 1 118 TYR QD 6.500 3.500 6.750 4.106 3.123 4.888 0.377 7 0 "[ . 1]" 1
526 1 94 VAL MG2 1 105 PHE HZ 5.000 . 5.250 3.279 2.358 4.259 . 0 0 "[ . 1]" 1
527 1 96 VAL MG2 1 105 PHE HZ 4.500 . 4.750 3.776 3.466 4.008 . 0 0 "[ . 1]" 1
528 1 105 PHE HZ 1 107 VAL MG1 4.000 . 4.250 3.235 2.830 3.397 . 0 0 "[ . 1]" 1
529 1 105 PHE HZ 1 107 VAL MG2 5.000 . 5.250 4.220 3.980 4.290 . 0 0 "[ . 1]" 1
530 1 105 PHE HZ 1 118 TYR QE 4.500 . 4.750 4.104 3.175 4.651 . 0 0 "[ . 1]" 1
531 1 97 GLU H 1 106 THR H 4.500 . 4.750 3.974 3.793 4.237 . 0 0 "[ . 1]" 1
532 1 105 PHE HA 1 106 THR H 3.000 . 3.250 2.283 2.268 2.293 . 0 0 "[ . 1]" 1
533 1 106 THR H 1 106 THR HB 5.500 2.500 5.750 3.240 3.197 3.293 . 0 0 "[ . 1]" 1
534 1 104 ILE QG 1 106 THR HB 4.500 . 4.750 4.126 3.841 4.321 . 0 0 "[ . 1]" 1
535 1 104 ILE QG 1 106 THR MG 5.000 . 5.250 3.641 3.472 3.806 . 0 0 "[ . 1]" 1
536 1 106 THR HA 1 107 VAL H 3.000 . 3.250 2.207 2.188 2.232 . 0 0 "[ . 1]" 1
537 1 107 VAL H 1 107 VAL HB 3.700 . 3.950 3.068 2.952 3.185 . 0 0 "[ . 1]" 1
538 1 107 VAL H 1 107 VAL MG1 3.200 . 3.450 1.884 1.844 1.912 . 0 0 "[ . 1]" 1
539 1 107 VAL H 1 107 VAL MG2 4.500 . 4.750 3.792 3.749 3.838 . 0 0 "[ . 1]" 1
540 1 94 VAL HA 1 107 VAL HA 4.500 . 4.750 2.846 2.334 3.309 . 0 0 "[ . 1]" 1
541 1 107 VAL HA 1 108 GLU H 3.000 . 3.250 2.245 2.202 2.306 . 0 0 "[ . 1]" 1
542 1 108 GLU H 1 108 GLU QG 5.000 . 5.250 2.713 1.979 4.049 0.021 6 0 "[ . 1]" 1
543 1 108 GLU HA 1 109 GLY H 2.500 . 2.750 2.731 2.482 2.821 0.071 8 0 "[ . 1]" 1
544 1 108 GLU QB 1 109 GLY H 4.200 . 4.450 3.944 3.843 4.050 . 0 0 "[ . 1]" 1
545 1 109 GLY H 1 111 GLU H 5.000 . 5.250 5.306 5.259 5.354 0.104 8 0 "[ . 1]" 1
546 1 107 VAL HB 1 110 ALA H 5.000 . 5.250 5.175 4.883 5.264 0.014 3 0 "[ . 1]" 1
547 1 109 GLY QA 1 110 ALA H 3.500 . 3.750 2.804 2.701 2.860 . 0 0 "[ . 1]" 1
548 1 110 ALA H 1 111 GLU H 3.800 . 4.050 3.853 3.342 4.084 0.034 9 0 "[ . 1]" 1
549 1 107 VAL MG2 1 110 ALA H 4.000 . 4.250 2.499 2.294 2.641 . 0 0 "[ . 1]" 1
550 1 94 VAL HB 1 110 ALA HA 5.000 . 5.250 4.973 4.178 5.313 0.063 10 0 "[ . 1]" 1
551 1 107 VAL MG1 1 110 ALA HA 4.000 . 4.250 3.370 3.318 3.413 . 0 0 "[ . 1]" 1
552 1 107 VAL MG2 1 110 ALA HA 5.000 . 5.250 2.752 2.273 3.088 . 0 0 "[ . 1]" 1
553 1 107 VAL MG1 1 110 ALA MB 4.000 . 4.250 1.797 1.744 1.847 . 0 0 "[ . 1]" 1
554 1 107 VAL MG2 1 110 ALA MB 5.000 . 5.250 2.510 2.212 2.696 . 0 0 "[ . 1]" 1
555 1 110 ALA HA 1 111 GLU H 3.500 . 3.750 2.717 2.338 3.548 . 0 0 "[ . 1]" 1
556 1 110 ALA MB 1 111 GLU H 4.000 . 4.250 3.130 1.881 3.677 . 0 0 "[ . 1]" 1
557 1 111 GLU H 1 111 GLU QG 5.500 2.500 5.750 3.722 2.664 4.038 . 0 0 "[ . 1]" 1
558 1 111 GLU H 1 137 VAL MG2 4.500 . 4.750 3.836 3.739 3.923 . 0 0 "[ . 1]" 1
559 1 111 GLU H 1 112 LYS H 4.500 . 4.750 4.471 4.377 4.586 . 0 0 "[ . 1]" 1
560 1 111 GLU HA 1 112 LYS H 3.000 . 3.250 2.562 2.259 2.727 . 0 0 "[ . 1]" 1
561 1 111 GLU QG 1 112 LYS H 4.000 . 4.250 2.765 1.965 3.872 . 0 0 "[ . 1]" 1
562 1 112 LYS H 1 112 LYS HA 3.000 . 3.250 2.862 2.808 2.976 . 0 0 "[ . 1]" 1
563 1 112 LYS H 1 112 LYS QG 4.500 . 4.750 3.078 1.962 3.842 . 0 0 "[ . 1]" 1
564 1 112 LYS H 1 113 GLU H 3.000 . 3.250 2.736 2.575 2.810 . 0 0 "[ . 1]" 1
565 1 112 LYS HA 1 112 LYS HB2 3.000 . 3.250 2.834 2.491 3.031 . 0 0 "[ . 1]" 1
566 1 112 LYS HA 1 137 VAL MG2 4.500 . 4.750 2.888 2.393 3.334 . 0 0 "[ . 1]" 1
567 1 112 LYS HA 1 137 VAL MG1 4.500 . 4.750 2.920 1.863 3.763 . 0 0 "[ . 1]" 1
568 1 112 LYS HA 1 113 GLU H 4.500 . 4.750 3.548 3.515 3.584 . 0 0 "[ . 1]" 1
569 1 112 LYS QB 1 113 GLU H 4.500 . 4.750 2.629 2.051 3.486 . 0 0 "[ . 1]" 1
570 1 113 GLU H 1 113 GLU HA 3.000 . 3.250 2.906 2.847 2.977 . 0 0 "[ . 1]" 1
571 1 113 GLU H 1 113 GLU HG3 3.000 . 3.250 2.390 1.997 3.101 . 0 0 "[ . 1]" 1
572 1 113 GLU H 1 113 GLU HG2 3.000 . 3.250 2.782 2.250 3.255 0.005 8 0 "[ . 1]" 1
573 1 113 GLU H 1 114 ASP H 3.000 . 3.250 2.528 2.314 2.693 . 0 0 "[ . 1]" 1
574 1 113 GLU HA 1 114 ASP H 3.500 . 3.750 3.455 3.361 3.517 . 0 0 "[ . 1]" 1
575 1 114 ASP H 1 114 ASP HB3 3.000 . 3.250 2.929 2.585 3.202 . 0 0 "[ . 1]" 1
576 1 114 ASP H 1 114 ASP HB2 3.000 . 3.250 2.189 2.024 2.445 . 0 0 "[ . 1]" 1
577 1 114 ASP H 1 115 GLU H 3.000 . 3.250 2.397 2.044 2.964 . 0 0 "[ . 1]" 1
578 1 114 ASP H 1 137 VAL MG2 4.400 . 4.650 3.596 3.445 3.693 . 0 0 "[ . 1]" 1
579 1 113 GLU H 1 115 GLU H 4.500 . 4.750 4.246 4.064 4.799 0.049 6 0 "[ . 1]" 1
580 1 114 ASP HA 1 115 GLU H 4.500 . 4.750 3.490 3.155 3.603 . 0 0 "[ . 1]" 1
581 1 114 ASP HB3 1 115 GLU H 4.500 . 4.750 3.001 2.295 4.020 . 0 0 "[ . 1]" 1
582 1 114 ASP HB2 1 115 GLU H 5.500 2.500 5.750 3.579 3.168 4.254 . 0 0 "[ . 1]" 1
583 1 115 GLU H 1 115 GLU HA 3.000 . 3.250 2.731 2.410 2.850 . 0 0 "[ . 1]" 1
584 1 115 GLU H 1 115 GLU HB3 3.000 . 3.250 2.861 2.457 3.184 . 0 0 "[ . 1]" 1
585 1 115 GLU H 1 115 GLU HB2 3.500 . 3.750 2.550 1.958 3.850 0.100 4 0 "[ . 1]" 1
586 1 115 GLU H 1 137 VAL MG2 3.100 . 3.350 2.623 2.510 2.812 . 0 0 "[ . 1]" 1
587 1 115 GLU HA 1 137 VAL MG2 4.000 . 4.250 3.010 2.772 3.277 . 0 0 "[ . 1]" 1
588 1 115 GLU HB3 1 137 VAL MG2 4.500 . 4.750 3.123 1.727 3.782 . 0 0 "[ . 1]" 1
589 1 115 GLU HB2 1 137 VAL MG2 4.500 . 4.750 2.451 2.044 3.037 . 0 0 "[ . 1]" 1
590 1 115 GLU HG3 1 137 VAL MG2 4.500 . 4.750 3.021 2.243 3.860 . 0 0 "[ . 1]" 1
591 1 115 GLU HA 1 116 GLY H 3.000 . 3.250 2.638 2.331 3.289 0.039 4 0 "[ . 1]" 1
592 1 115 GLU HB3 1 116 GLY H 3.000 . 3.250 3.288 3.166 3.388 0.138 5 0 "[ . 1]" 1
593 1 115 GLU HG2 1 116 GLY H 3.500 . 3.750 2.706 1.948 3.827 0.077 5 0 "[ . 1]" 1
594 1 116 GLY H 1 135 VAL HB 4.500 . 4.750 4.697 4.463 4.789 0.039 6 0 "[ . 1]" 1
595 1 116 GLY H 1 135 VAL QG 4.500 . 4.750 1.878 1.813 1.961 . 0 0 "[ . 1]" 1
596 1 55 ALA H 1 117 VAL H 4.500 . 4.750 3.669 3.014 4.423 . 0 0 "[ . 1]" 1
597 1 116 GLY H 1 117 VAL H 4.000 . 4.250 4.254 4.027 4.312 0.062 6 0 "[ . 1]" 1
598 1 116 GLY QA 1 117 VAL H 3.500 . 3.750 2.164 2.146 2.195 . 0 0 "[ . 1]" 1
599 1 117 VAL H 1 117 VAL HB 3.000 . 3.250 2.590 2.312 2.688 . 0 0 "[ . 1]" 1
600 1 117 VAL H 1 117 VAL MG1 4.400 . 4.650 3.820 3.709 3.883 . 0 0 "[ . 1]" 1
601 1 117 VAL H 1 117 VAL MG2 3.700 . 3.950 2.936 2.333 3.039 . 0 0 "[ . 1]" 1
602 1 117 VAL HA 1 134 THR HA 3.500 . 3.750 3.030 2.594 3.326 . 0 0 "[ . 1]" 1
603 1 117 VAL HA 1 118 TYR H 3.000 . 3.250 2.334 2.274 2.381 . 0 0 "[ . 1]" 1
604 1 117 VAL MG1 1 118 TYR H 4.000 . 4.250 2.105 1.974 2.278 . 0 0 "[ . 1]" 1
605 1 117 VAL MG2 1 118 TYR H 4.300 . 4.550 3.789 3.771 3.814 . 0 0 "[ . 1]" 1
606 1 118 TYR H 1 118 TYR QD 6.000 3.000 6.250 2.831 2.698 2.914 0.302 8 0 "[ . 1]" 1
607 1 118 TYR H 1 134 THR HA 3.500 . 3.750 3.556 3.230 3.799 0.049 4 0 "[ . 1]" 1
608 1 118 TYR HA 1 118 TYR QD 4.000 . 4.250 3.012 2.838 3.056 . 0 0 "[ . 1]" 1
609 1 52 TRP HB3 1 118 TYR QD 6.000 3.000 6.250 3.800 3.147 4.416 . 0 0 "[ . 1]" 1
610 1 54 LYS QB 1 118 TYR QD 6.500 3.500 6.750 3.223 2.476 4.680 1.024 3 4 "[ -+ . **]" 1
611 1 118 TYR QD 1 133 LEU HG 7.500 4.500 7.750 4.500 4.142 4.992 0.358 3 0 "[ . 1]" 1
612 1 118 TYR QD 1 133 LEU MD2 4.500 . 4.750 2.604 2.062 2.895 . 0 0 "[ . 1]" 1
613 1 118 TYR QD 1 135 VAL HB 5.000 . 5.250 2.907 2.273 3.661 . 0 0 "[ . 1]" 1
614 1 54 LYS HA 1 118 TYR QE 4.000 . 4.250 3.513 3.239 3.843 . 0 0 "[ . 1]" 1
615 1 118 TYR HB2 1 118 TYR QE 7.500 4.500 7.750 4.470 4.444 4.488 0.056 4 0 "[ . 1]" 1
616 1 118 TYR HB3 1 118 TYR QE 7.500 4.500 7.750 4.427 4.414 4.449 0.086 5 0 "[ . 1]" 1
617 1 118 TYR QE 1 135 VAL HB 5.000 . 5.250 3.098 2.609 3.618 . 0 0 "[ . 1]" 1
618 1 118 TYR QE 1 133 LEU MD2 5.500 2.500 5.750 3.901 3.725 4.230 . 0 0 "[ . 1]" 1
619 1 54 LYS HA 1 119 THR H 3.500 . 3.750 3.496 3.144 3.775 0.025 7 0 "[ . 1]" 1
620 1 118 TYR HA 1 119 THR H 3.000 . 3.250 2.341 2.233 2.398 . 0 0 "[ . 1]" 1
621 1 118 TYR QD 1 119 THR H 5.500 2.500 5.750 3.861 3.659 4.461 . 0 0 "[ . 1]" 1
622 1 119 THR H 1 119 THR HB 3.000 . 3.250 2.762 2.588 2.855 . 0 0 "[ . 1]" 1
623 1 119 THR H 1 119 THR MG 4.500 . 4.750 3.900 3.791 3.932 . 0 0 "[ . 1]" 1
624 1 119 THR HA 1 132 ASN HA 3.000 . 3.250 2.015 1.931 2.123 . 0 0 "[ . 1]" 1
625 1 53 GLN QB 1 119 THR HB 4.500 . 4.750 2.168 1.990 2.342 . 0 0 "[ . 1]" 1
626 1 119 THR MG 1 132 ASN HA 3.500 . 3.750 2.821 2.732 2.928 . 0 0 "[ . 1]" 1
627 1 119 THR MG 1 130 GLN QB 5.000 . 5.250 3.786 3.656 3.993 . 0 0 "[ . 1]" 1
628 1 119 THR MG 1 130 GLN QG 4.500 . 4.750 2.770 2.235 3.185 . 0 0 "[ . 1]" 1
629 1 119 THR MG 1 130 GLN HE22 5.500 2.500 5.750 4.119 3.174 4.730 . 0 0 "[ . 1]" 1
630 1 119 THR HA 1 120 VAL H 3.000 . 3.250 2.251 2.220 2.268 . 0 0 "[ . 1]" 1
631 1 119 THR MG 1 120 VAL H 4.000 . 4.250 3.337 3.167 3.433 . 0 0 "[ . 1]" 1
632 1 120 VAL H 1 120 VAL HB 3.500 . 3.750 2.429 2.352 2.515 . 0 0 "[ . 1]" 1
633 1 120 VAL H 1 120 VAL QG 3.500 . 3.750 2.025 1.909 2.121 . 0 0 "[ . 1]" 1
634 1 120 VAL H 1 131 VAL H 3.500 . 3.750 3.783 3.763 3.819 0.069 5 0 "[ . 1]" 1
635 1 42 ILE MD 1 120 VAL QG . 3.200 5.750 3.513 3.419 3.574 . 0 0 "[ . 1]" 1
636 1 50 VAL MG2 1 120 VAL QG 5.100 2.100 5.250 1.640 1.620 1.657 0.480 7 0 "[ . 1]" 1
637 1 52 TRP HA 1 120 VAL QG 4.700 . 4.950 2.149 2.068 2.324 . 0 0 "[ . 1]" 1
638 1 52 TRP HH2 1 120 VAL QG 4.500 . 4.750 3.116 3.067 3.161 . 0 0 "[ . 1]" 1
639 1 52 TRP HE3 1 120 VAL QG 4.500 . 4.750 2.837 2.788 2.921 . 0 0 "[ . 1]" 1
640 1 52 TRP HZ3 1 120 VAL QG 4.500 . 4.750 2.794 2.580 2.899 . 0 0 "[ . 1]" 1
641 1 120 VAL QG 1 131 VAL QG 5.000 3.600 5.250 1.602 1.587 1.610 2.013 3 10 [**+-******] 1
642 1 51 ILE MG 1 121 THR H 4.200 . 4.450 3.515 2.703 3.674 . 0 0 "[ . 1]" 1
643 1 52 TRP HA 1 121 THR H 4.500 . 4.750 3.824 3.695 3.949 . 0 0 "[ . 1]" 1
644 1 120 VAL HA 1 121 THR H 3.000 . 3.250 2.216 2.196 2.244 . 0 0 "[ . 1]" 1
645 1 120 VAL QG 1 121 THR H 5.500 2.500 5.750 2.642 2.489 2.869 0.011 1 0 "[ . 1]" 1
646 1 121 THR H 1 121 THR HB 3.000 . 3.250 2.411 2.283 2.810 . 0 0 "[ . 1]" 1
647 1 121 THR H 1 121 THR MG 4.500 . 4.750 3.541 1.982 3.787 . 0 0 "[ . 1]" 1
648 1 121 THR HA 1 121 THR HB 5.500 2.500 5.750 2.979 2.542 3.039 . 0 0 "[ . 1]" 1
649 1 121 THR HA 1 130 GLN HA 3.000 . 3.250 2.166 2.021 2.326 . 0 0 "[ . 1]" 1
650 1 51 ILE QG 1 121 THR MG 5.500 2.500 5.750 3.942 3.587 4.150 . 0 0 "[ . 1]" 1
651 1 121 THR MG 1 130 GLN HA 5.500 2.500 5.750 3.639 3.170 4.839 . 0 0 "[ . 1]" 1
652 1 121 THR MG 1 130 GLN QG 5.500 2.500 5.750 2.867 1.953 3.978 0.547 2 1 "[ + . 1]" 1
653 1 121 THR HA 1 122 VAL H 3.000 . 3.250 2.205 2.193 2.212 . 0 0 "[ . 1]" 1
654 1 121 THR MG 1 122 VAL H 4.500 . 4.750 2.924 2.662 3.894 . 0 0 "[ . 1]" 1
655 1 122 VAL H 1 122 VAL HB 3.500 . 3.750 3.394 2.382 3.658 . 0 0 "[ . 1]" 1
656 1 122 VAL H 1 122 VAL QG 4.000 . 4.250 1.924 1.774 2.494 . 0 0 "[ . 1]" 1
657 1 122 VAL H 1 130 GLN HA 4.500 . 4.750 2.881 2.535 3.068 . 0 0 "[ . 1]" 1
658 1 122 VAL HA 1 122 VAL QG 5.500 2.500 5.750 2.309 2.100 2.387 0.400 3 0 "[ . 1]" 1
659 1 120 VAL QG 1 122 VAL QG 6.000 4.500 6.250 2.707 2.547 2.841 1.953 3 10 [*-+*******] 1
660 1 122 VAL QG 1 131 VAL HB 6.500 3.500 6.750 4.766 4.530 4.902 . 0 0 "[ . 1]" 1
661 1 49 THR H 1 123 LYS H 3.500 . 3.750 2.164 1.944 2.450 . 0 0 "[ . 1]" 1
662 1 50 VAL HA 1 123 LYS H 3.500 . 3.750 3.749 3.701 3.785 0.035 3 0 "[ . 1]" 1
663 1 122 VAL HA 1 123 LYS H 3.000 . 3.250 2.250 2.235 2.265 . 0 0 "[ . 1]" 1
664 1 122 VAL QG 1 123 LYS H 5.000 . 5.250 3.397 2.753 3.589 . 0 0 "[ . 1]" 1
665 1 123 LYS H 1 123 LYS QG 4.500 . 4.750 3.871 3.104 4.202 . 0 0 "[ . 1]" 1
666 1 123 LYS HA 1 128 GLU HA 3.500 . 3.750 2.086 1.931 2.273 . 0 0 "[ . 1]" 1
667 1 123 LYS HA 1 128 GLU QB 3.500 . 3.750 2.691 2.515 3.207 . 0 0 "[ . 1]" 1
668 1 123 LYS HA 1 124 ASN H 3.000 . 3.250 2.393 2.328 2.427 . 0 0 "[ . 1]" 1
669 1 123 LYS QB 1 124 ASN H 4.000 . 4.250 3.017 2.507 3.489 . 0 0 "[ . 1]" 1
670 1 123 LYS QG 1 124 ASN H 4.000 . 4.250 2.581 1.940 3.853 . 0 0 "[ . 1]" 1
671 1 124 ASN H 1 127 GLY H 3.500 . 3.750 3.570 3.350 3.760 0.010 3 0 "[ . 1]" 1
672 1 124 ASN H 1 128 GLU HA 3.500 . 3.750 3.452 3.110 3.615 . 0 0 "[ . 1]" 1
673 1 123 LYS HA 1 124 ASN HA 4.500 . 4.750 4.628 4.586 4.646 . 0 0 "[ . 1]" 1
674 1 123 LYS QB 1 124 ASN HA 5.500 2.500 5.750 4.059 3.839 4.430 . 0 0 "[ . 1]" 1
675 1 124 ASN HA 1 124 ASN HB3 3.000 . 3.250 2.857 2.791 2.877 . 0 0 "[ . 1]" 1
676 1 124 ASN HA 1 124 ASN HB2 3.000 . 3.250 2.872 2.854 2.925 . 0 0 "[ . 1]" 1
677 1 124 ASN HA 1 125 PRO QD 4.500 . 4.750 2.317 2.240 2.367 . 0 0 "[ . 1]" 1
678 1 125 PRO HA 1 126 VAL H 3.500 . 3.750 3.413 3.360 3.520 . 0 0 "[ . 1]" 1
679 1 126 VAL H 1 126 VAL HB 3.500 . 3.750 2.483 2.421 2.520 . 0 0 "[ . 1]" 1
680 1 126 VAL H 1 126 VAL MG1 4.500 . 4.750 3.789 3.752 3.803 . 0 0 "[ . 1]" 1
681 1 126 VAL H 1 126 VAL MG2 4.000 . 4.250 2.403 2.266 2.562 . 0 0 "[ . 1]" 1
682 1 126 VAL H 1 127 GLY H 3.000 . 3.250 2.188 2.104 2.355 . 0 0 "[ . 1]" 1
683 1 13 PRO QD 1 126 VAL HA 6.500 3.500 6.750 5.872 5.845 5.895 . 0 0 "[ . 1]" 1
684 1 126 VAL HA 1 126 VAL HB 3.000 . 3.250 3.033 3.031 3.036 . 0 0 "[ . 1]" 1
685 1 13 PRO QD 1 126 VAL HB 4.600 . 4.850 4.329 4.316 4.346 . 0 0 "[ . 1]" 1
686 1 13 PRO QD 1 126 VAL MG1 4.500 . 4.750 2.401 2.370 2.447 . 0 0 "[ . 1]" 1
687 1 13 PRO QD 1 126 VAL MG2 5.500 2.500 5.750 3.657 3.512 3.819 . 0 0 "[ . 1]" 1
688 1 126 VAL HA 1 127 GLY H 3.500 . 3.750 3.569 3.555 3.580 . 0 0 "[ . 1]" 1
689 1 126 VAL HB 1 127 GLY H 3.500 . 3.750 2.742 2.670 2.818 . 0 0 "[ . 1]" 1
690 1 126 VAL MG1 1 127 GLY H 4.200 . 4.450 3.645 3.625 3.659 . 0 0 "[ . 1]" 1
691 1 126 VAL MG2 1 127 GLY H 5.000 . 5.250 3.844 3.770 3.895 . 0 0 "[ . 1]" 1
692 1 127 GLY H 1 127 GLY HA3 3.000 . 3.250 2.890 2.870 2.928 . 0 0 "[ . 1]" 1
693 1 127 GLY H 1 127 GLY HA2 3.000 . 3.250 2.805 2.749 2.831 . 0 0 "[ . 1]" 1
694 1 127 GLY H 1 128 GLU H 4.000 . 4.250 4.236 4.190 4.280 0.030 3 0 "[ . 1]" 1
695 1 127 GLY HA3 1 128 GLU H 2.500 . 2.750 2.960 2.878 3.028 0.278 7 0 "[ . 1]" 1
696 1 127 GLY HA2 1 128 GLU H 3.000 . 3.250 2.301 2.250 2.345 . 0 0 "[ . 1]" 1
697 1 128 GLU H 1 128 GLU QG 4.000 . 4.250 2.533 2.244 3.852 . 0 0 "[ . 1]" 1
698 1 122 VAL QG 1 129 ASP H 5.000 . 5.250 2.254 1.886 3.934 0.114 4 0 "[ . 1]" 1
699 1 122 VAL HB 1 129 ASP H 4.000 . 4.250 4.066 3.103 4.271 0.021 8 0 "[ . 1]" 1
700 1 123 LYS HA 1 129 ASP H 3.500 . 3.750 3.329 2.932 3.452 . 0 0 "[ . 1]" 1
701 1 128 GLU HA 1 129 ASP H 2.500 . 2.750 2.324 2.211 2.543 . 0 0 "[ . 1]" 1
702 1 128 GLU QB 1 129 ASP H 4.000 . 4.250 2.934 2.325 3.796 . 0 0 "[ . 1]" 1
703 1 128 GLU QG 1 129 ASP H 4.000 . 4.250 3.731 2.859 3.875 . 0 0 "[ . 1]" 1
704 1 122 VAL MG2 1 129 ASP QB 4.500 . 4.750 2.100 1.739 3.502 . 0 0 "[ . 1]" 1
705 1 16 ILE MD 1 130 GLN H 4.500 . 4.750 3.742 3.616 3.791 . 0 0 "[ . 1]" 1
706 1 122 VAL H 1 130 GLN H 4.500 . 4.750 4.574 4.456 4.731 . 0 0 "[ . 1]" 1
707 1 129 ASP HA 1 130 GLN H 3.000 . 3.250 2.488 2.417 2.535 . 0 0 "[ . 1]" 1
708 1 129 ASP QB 1 130 GLN H 4.000 . 4.250 2.840 2.758 2.896 . 0 0 "[ . 1]" 1
709 1 130 GLN H 1 130 GLN QB 3.500 . 3.750 2.552 2.468 2.603 . 0 0 "[ . 1]" 1
710 1 130 GLN H 1 130 GLN QG 4.200 . 4.450 3.957 3.816 4.074 . 0 0 "[ . 1]" 1
711 1 122 VAL QG 1 130 GLN HA 6.500 3.500 6.750 3.357 3.227 3.601 0.273 8 0 "[ . 1]" 1
712 1 130 GLN HA 1 130 GLN HB2 3.000 . 3.250 2.752 2.465 2.924 . 0 0 "[ . 1]" 1
713 1 121 THR MG 1 130 GLN HE21 4.500 . 4.750 3.054 2.352 3.931 . 0 0 "[ . 1]" 1
714 1 121 THR HA 1 131 VAL H 3.500 . 3.750 3.501 3.297 3.743 . 0 0 "[ . 1]" 1
715 1 130 GLN HA 1 131 VAL H 3.500 . 3.750 2.375 2.285 2.431 . 0 0 "[ . 1]" 1
716 1 130 GLN QG 1 131 VAL H 4.500 . 4.750 2.553 1.912 3.116 . 0 0 "[ . 1]" 1
717 1 131 VAL H 1 131 VAL HB 3.500 . 3.750 3.698 3.576 3.753 0.003 4 0 "[ . 1]" 1
718 1 131 VAL H 1 131 VAL QG 4.000 . 4.250 2.080 1.914 2.192 . 0 0 "[ . 1]" 1
719 1 131 VAL HA 1 131 VAL HB 3.000 . 3.250 2.324 2.310 2.339 . 0 0 "[ . 1]" 1
720 1 16 ILE MD 1 131 VAL QG 4.000 . 4.250 2.083 1.856 2.300 . 0 0 "[ . 1]" 1
721 1 131 VAL QG 1 133 LEU HB2 5.500 2.500 5.750 3.749 3.661 3.838 . 0 0 "[ . 1]" 1
722 1 131 VAL HA 1 132 ASN H 3.000 . 3.250 2.407 2.360 2.429 . 0 0 "[ . 1]" 1
723 1 131 VAL HB 1 132 ASN H 3.600 . 3.850 3.679 3.604 3.779 . 0 0 "[ . 1]" 1
724 1 131 VAL QG 1 132 ASN H . . 4.250 1.969 1.933 2.040 . 0 0 "[ . 1]" 1
725 1 132 ASN H 1 132 ASN HB3 3.500 . 3.750 3.244 2.322 3.675 . 0 0 "[ . 1]" 1
726 1 132 ASN H 1 132 ASN HB2 3.500 . 3.750 2.817 2.477 3.651 . 0 0 "[ . 1]" 1
727 1 120 VAL H 1 132 ASN HA 3.100 . 3.350 3.295 3.157 3.369 0.019 4 0 "[ . 1]" 1
728 1 117 VAL MG1 1 133 LEU H 5.500 2.500 5.750 3.686 3.062 4.165 . 0 0 "[ . 1]" 1
729 1 118 TYR H 1 133 LEU H 4.500 . 4.750 3.098 2.921 3.260 . 0 0 "[ . 1]" 1
730 1 132 ASN HA 1 133 LEU H 3.000 . 3.250 2.231 2.216 2.256 . 0 0 "[ . 1]" 1
731 1 132 ASN HB3 1 133 LEU H 3.800 . 4.050 3.539 3.114 4.118 0.068 7 0 "[ . 1]" 1
732 1 132 ASN HB2 1 133 LEU H 3.700 . 3.950 3.837 3.110 4.036 0.086 9 0 "[ . 1]" 1
733 1 133 LEU H 1 133 LEU MD2 5.200 2.200 5.450 3.971 3.926 4.122 . 0 0 "[ . 1]" 1
734 1 27 THR HA 1 134 THR H 3.500 . 3.750 2.808 2.583 3.061 . 0 0 "[ . 1]" 1
735 1 28 ILE H 1 134 THR H 4.000 . 4.250 4.258 4.167 4.286 0.036 8 0 "[ . 1]" 1
736 1 133 LEU HA 1 134 THR H 3.000 . 3.250 2.219 2.206 2.242 . 0 0 "[ . 1]" 1
737 1 133 LEU MD1 1 134 THR H 5.500 2.500 5.750 4.026 3.801 4.229 . 0 0 "[ . 1]" 1
738 1 134 THR H 1 134 THR HB 3.000 . 3.250 2.528 2.410 2.626 . 0 0 "[ . 1]" 1
739 1 134 THR H 1 134 THR MG 4.500 . 4.750 3.385 1.907 3.794 . 0 0 "[ . 1]" 1
740 1 134 THR HA 1 135 VAL QG 4.500 . 4.750 3.553 3.468 3.642 . 0 0 "[ . 1]" 1
741 1 134 THR HA 1 135 VAL H 3.000 . 3.250 2.279 2.210 2.387 . 0 0 "[ . 1]" 1
742 1 135 VAL H 1 135 VAL QG 4.000 . 4.250 2.088 2.017 2.195 . 0 0 "[ . 1]" 1
743 1 27 THR HA 1 135 VAL HA 4.000 . 4.250 4.278 4.234 4.326 0.076 9 0 "[ . 1]" 1
744 1 29 VAL HA 1 135 VAL HA 4.000 . 4.250 3.795 3.570 4.002 . 0 0 "[ . 1]" 1
745 1 29 VAL HA 1 135 VAL QG 4.000 . 4.250 3.201 2.988 3.351 . 0 0 "[ . 1]" 1
746 1 118 TYR QE 1 135 VAL QG . 4.500 6.750 1.954 1.799 2.771 2.701 5 10 [***-+*****] 1
747 1 118 TYR QD 1 135 VAL QG 6.500 3.500 6.750 2.268 1.922 3.459 1.578 5 9 "[*** +**-**]" 1
748 1 28 ILE H 1 136 LYS H 5.500 2.500 5.750 5.020 4.386 5.513 . 0 0 "[ . 1]" 1
749 1 28 ILE MG 1 136 LYS H 4.500 . 4.750 3.542 3.387 3.790 . 0 0 "[ . 1]" 1
750 1 29 VAL HA 1 136 LYS H 3.500 . 3.750 2.399 2.262 2.486 . 0 0 "[ . 1]" 1
751 1 30 VAL H 1 136 LYS H 4.000 . 4.250 3.799 3.574 3.932 . 0 0 "[ . 1]" 1
752 1 30 VAL QG 1 136 LYS H 6.000 3.000 6.250 3.914 3.760 3.983 . 0 0 "[ . 1]" 1
753 1 135 VAL HA 1 136 LYS H 3.000 . 3.250 2.394 2.381 2.413 . 0 0 "[ . 1]" 1
754 1 136 LYS H 1 136 LYS HB3 3.500 . 3.750 3.208 2.871 3.680 . 0 0 "[ . 1]" 1
755 1 136 LYS H 1 136 LYS HB2 3.500 . 3.750 3.044 2.774 3.321 . 0 0 "[ . 1]" 1
756 1 115 GLU HB3 1 137 VAL H 4.500 . 4.750 3.871 2.157 4.688 . 0 0 "[ . 1]" 1
757 1 136 LYS HA 1 137 VAL H 3.000 . 3.250 2.232 2.208 2.269 . 0 0 "[ . 1]" 1
758 1 137 VAL H 1 137 VAL HB 3.500 . 3.750 2.432 2.348 2.558 . 0 0 "[ . 1]" 1
759 1 137 VAL H 1 137 VAL MG2 4.000 . 4.250 2.336 1.993 2.686 . 0 0 "[ . 1]" 1
760 1 29 VAL HA 1 137 VAL HA 4.500 . 4.750 4.306 4.208 4.465 . 0 0 "[ . 1]" 1
761 1 31 VAL HA 1 137 VAL HA 4.000 . 4.250 4.278 4.253 4.325 0.075 8 0 "[ . 1]" 1
762 1 30 VAL H 1 137 VAL MG1 5.000 . 5.250 4.274 4.240 4.306 . 0 0 "[ . 1]" 1
763 1 30 VAL H 1 138 ILE H 3.500 . 3.750 3.359 3.175 3.518 . 0 0 "[ . 1]" 1
764 1 31 VAL HA 1 138 ILE H 3.500 . 3.750 2.551 2.480 2.730 . 0 0 "[ . 1]" 1
765 1 137 VAL HA 1 138 ILE H 2.500 . 2.750 2.198 2.192 2.206 . 0 0 "[ . 1]" 1
766 1 137 VAL MG1 1 138 ILE H 3.500 . 3.750 2.866 2.746 2.970 . 0 0 "[ . 1]" 1
767 1 138 ILE H 1 138 ILE HB 3.500 . 3.750 2.428 2.271 3.683 . 0 0 "[ . 1]" 1
768 1 138 ILE H 1 138 ILE MG 4.000 . 4.250 3.501 2.603 3.699 . 0 0 "[ . 1]" 1
769 1 138 ILE H 1 138 ILE MD 4.100 . 4.350 3.510 3.359 3.647 . 0 0 "[ . 1]" 1
770 1 138 ILE HA 1 138 ILE HB 3.000 . 3.250 2.959 2.492 3.037 . 0 0 "[ . 1]" 1
771 1 138 ILE HA 1 138 ILE MD 4.500 . 4.750 2.151 1.927 3.838 . 0 0 "[ . 1]" 1
772 1 138 ILE HA 1 139 ASP H 2.500 . 2.750 2.431 2.328 2.463 . 0 0 "[ . 1]" 1
773 1 138 ILE MG 1 139 ASP H 4.300 . 4.550 2.210 1.923 3.803 . 0 0 "[ . 1]" 1
774 1 138 ILE MD 1 139 ASP H 4.000 . 4.250 3.329 3.193 3.487 . 0 0 "[ . 1]" 1
775 1 139 ASP H 1 139 ASP HB3 3.000 . 3.250 2.788 2.604 3.044 . 0 0 "[ . 1]" 1
776 1 139 ASP H 1 139 ASP HB2 3.300 . 3.550 2.773 2.280 3.592 0.042 8 0 "[ . 1]" 1
777 1 32 ALA MB 1 139 ASP HA 4.500 . 4.750 2.466 2.221 2.699 . 0 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 66
_Distance_constraint_stats_list.Viol_count 41
_Distance_constraint_stats_list.Viol_total 15.104
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0101
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0023
_Distance_constraint_stats_list.Viol_average_violations_only 0.0368
_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 28 ILE 0.000 0.000 . 0 "[ . 1]"
1 30 VAL 0.000 0.000 . 0 "[ . 1]"
1 32 ALA 0.471 0.079 8 0 "[ . 1]"
1 36 LEU 0.000 0.000 . 0 "[ . 1]"
1 38 LEU 0.000 0.000 . 0 "[ . 1]"
1 40 VAL 0.010 0.010 8 0 "[ . 1]"
1 49 THR 0.000 0.000 . 0 "[ . 1]"
1 51 ILE 0.000 0.000 . 0 "[ . 1]"
1 53 GLN 0.000 0.000 . 0 "[ . 1]"
1 55 ALA 0.122 0.049 4 0 "[ . 1]"
1 95 ARG 0.072 0.027 10 0 "[ . 1]"
1 97 GLU 0.001 0.001 5 0 "[ . 1]"
1 99 THR 0.343 0.087 10 0 "[ . 1]"
1 102 ARG 0.343 0.087 10 0 "[ . 1]"
1 103 SER 0.010 0.010 8 0 "[ . 1]"
1 104 ILE 0.001 0.001 5 0 "[ . 1]"
1 105 PHE 0.000 0.000 . 0 "[ . 1]"
1 106 THR 0.072 0.027 10 0 "[ . 1]"
1 107 VAL 0.000 0.000 . 0 "[ . 1]"
1 117 VAL 0.122 0.049 4 0 "[ . 1]"
1 118 TYR 0.000 0.000 . 0 "[ . 1]"
1 119 THR 0.000 0.000 . 0 "[ . 1]"
1 120 VAL 0.000 0.000 . 0 "[ . 1]"
1 121 THR 0.000 0.000 . 0 "[ . 1]"
1 122 VAL 0.000 0.000 . 0 "[ . 1]"
1 123 LYS 0.000 0.000 . 0 "[ . 1]"
1 124 ASN 0.492 0.060 3 0 "[ . 1]"
1 127 GLY 0.492 0.060 3 0 "[ . 1]"
1 129 ASP 0.000 0.000 . 0 "[ . 1]"
1 131 VAL 0.000 0.000 . 0 "[ . 1]"
1 133 LEU 0.000 0.000 . 0 "[ . 1]"
1 134 THR 0.000 0.000 . 0 "[ . 1]"
1 136 LYS 0.000 0.000 . 0 "[ . 1]"
1 138 ILE 0.471 0.079 8 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 28 ILE H 1 134 THR O 2.700 . 2.850 2.254 1.932 2.732 . 0 0 "[ . 1]" 2
2 1 28 ILE N 1 134 THR O 3.700 . 3.850 2.977 2.837 3.270 . 0 0 "[ . 1]" 2
3 1 28 ILE O 1 136 LYS H 2.700 . 2.850 2.435 2.068 2.716 . 0 0 "[ . 1]" 2
4 1 28 ILE O 1 136 LYS N 3.700 . 3.850 3.238 2.898 3.524 . 0 0 "[ . 1]" 2
5 1 30 VAL H 1 136 LYS O 2.700 . 2.850 2.310 1.939 2.644 . 0 0 "[ . 1]" 2
6 1 30 VAL N 1 136 LYS O 3.700 . 3.850 3.228 2.816 3.498 . 0 0 "[ . 1]" 2
7 1 30 VAL O 1 138 ILE H 2.700 . 2.850 1.595 1.510 1.774 . 0 0 "[ . 1]" 2
8 1 30 VAL O 1 138 ILE N 3.700 . 3.850 2.544 2.462 2.720 . 0 0 "[ . 1]" 2
9 1 32 ALA H 1 138 ILE O 2.700 . 2.850 2.897 2.876 2.929 0.079 8 0 "[ . 1]" 2
10 1 32 ALA N 1 138 ILE O 3.700 . 3.850 2.799 2.704 2.873 . 0 0 "[ . 1]" 2
11 1 36 LEU O 1 107 VAL H 2.700 . 2.850 2.542 2.241 2.826 . 0 0 "[ . 1]" 2
12 1 36 LEU O 1 107 VAL N 3.700 . 3.850 3.023 2.850 3.363 . 0 0 "[ . 1]" 2
13 1 36 LEU H 1 107 VAL O 2.700 . 2.850 2.209 1.885 2.471 . 0 0 "[ . 1]" 2
14 1 36 LEU N 1 107 VAL O 3.700 . 3.850 3.077 2.751 3.349 . 0 0 "[ . 1]" 2
15 1 38 LEU O 1 105 PHE H 2.700 . 2.850 2.066 1.754 2.266 . 0 0 "[ . 1]" 2
16 1 38 LEU O 1 105 PHE N 3.700 . 3.850 2.905 2.619 3.064 . 0 0 "[ . 1]" 2
17 1 38 LEU H 1 105 PHE O 2.700 . 2.850 2.545 2.417 2.658 . 0 0 "[ . 1]" 2
18 1 38 LEU N 1 105 PHE O 3.700 . 3.850 2.908 2.833 3.030 . 0 0 "[ . 1]" 2
19 1 40 VAL O 1 103 SER H 2.700 . 2.850 2.628 2.249 2.860 0.010 8 0 "[ . 1]" 2
20 1 40 VAL O 1 103 SER N 3.700 . 3.850 3.238 3.108 3.493 . 0 0 "[ . 1]" 2
21 1 40 VAL H 1 103 SER O 2.700 . 2.850 2.410 2.059 2.677 . 0 0 "[ . 1]" 2
22 1 40 VAL N 1 103 SER O 3.700 . 3.850 3.279 3.027 3.489 . 0 0 "[ . 1]" 2
23 1 49 THR O 1 123 LYS H 2.700 . 2.850 2.108 2.014 2.222 . 0 0 "[ . 1]" 2
24 1 49 THR O 1 123 LYS N 3.700 . 3.850 2.863 2.813 2.915 . 0 0 "[ . 1]" 2
25 1 49 THR H 1 123 LYS O 2.700 . 2.850 1.940 1.776 2.065 . 0 0 "[ . 1]" 2
26 1 49 THR N 1 123 LYS O 3.700 . 3.850 2.707 2.580 2.817 . 0 0 "[ . 1]" 2
27 1 51 ILE O 1 121 THR H 2.700 . 2.850 1.877 1.755 1.995 . 0 0 "[ . 1]" 2
28 1 51 ILE O 1 121 THR N 3.700 . 3.850 2.802 2.691 2.904 . 0 0 "[ . 1]" 2
29 1 51 ILE H 1 121 THR O 2.700 . 2.850 1.655 1.598 1.755 . 0 0 "[ . 1]" 2
30 1 51 ILE N 1 121 THR O 3.700 . 3.850 2.597 2.547 2.685 . 0 0 "[ . 1]" 2
31 1 53 GLN O 1 119 THR H 2.700 . 2.850 1.917 1.666 2.453 . 0 0 "[ . 1]" 2
32 1 53 GLN O 1 119 THR N 3.700 . 3.850 2.773 2.579 3.081 . 0 0 "[ . 1]" 2
33 1 53 GLN H 1 119 THR O 2.700 . 2.850 2.093 1.730 2.332 . 0 0 "[ . 1]" 2
34 1 53 GLN N 1 119 THR O 3.700 . 3.850 2.891 2.605 3.031 . 0 0 "[ . 1]" 2
35 1 55 ALA O 1 117 VAL H 2.700 . 2.850 2.801 2.700 2.899 0.049 4 0 "[ . 1]" 2
36 1 55 ALA O 1 117 VAL N 3.700 . 3.850 3.605 3.408 3.806 . 0 0 "[ . 1]" 2
37 1 55 ALA H 1 117 VAL O 2.700 . 2.850 1.900 1.665 2.372 . 0 0 "[ . 1]" 2
38 1 55 ALA N 1 117 VAL O 3.700 . 3.850 2.713 2.530 3.000 . 0 0 "[ . 1]" 2
39 1 95 ARG O 1 106 THR H 2.700 . 2.850 2.646 2.342 2.871 0.021 7 0 "[ . 1]" 2
40 1 95 ARG O 1 106 THR N 3.700 . 3.850 3.422 3.116 3.638 . 0 0 "[ . 1]" 2
41 1 95 ARG H 1 106 THR O 2.700 . 2.850 2.765 2.464 2.877 0.027 10 0 "[ . 1]" 2
42 1 95 ARG N 1 106 THR O 3.700 . 3.850 3.448 3.141 3.566 . 0 0 "[ . 1]" 2
43 1 97 GLU O 1 104 ILE H 2.700 . 2.850 2.312 2.051 2.851 0.001 5 0 "[ . 1]" 2
44 1 97 GLU O 1 104 ILE N 3.700 . 3.850 3.171 2.934 3.692 . 0 0 "[ . 1]" 2
45 1 97 GLU H 1 104 ILE O 2.700 . 2.850 2.515 2.263 2.775 . 0 0 "[ . 1]" 2
46 1 97 GLU N 1 104 ILE O 3.700 . 3.850 3.345 3.136 3.554 . 0 0 "[ . 1]" 2
47 1 99 THR O 1 102 ARG H 2.700 . 2.850 2.882 2.856 2.937 0.087 10 0 "[ . 1]" 2
48 1 99 THR O 1 102 ARG N 3.700 . 3.850 3.824 3.796 3.875 0.025 10 0 "[ . 1]" 2
49 1 99 THR H 1 102 ARG O 2.700 . 2.850 2.054 1.899 2.410 . 0 0 "[ . 1]" 2
50 1 99 THR N 1 102 ARG O 3.700 . 3.850 2.961 2.661 3.341 . 0 0 "[ . 1]" 2
51 1 118 TYR O 1 133 LEU H 2.700 . 2.850 1.579 1.531 1.634 . 0 0 "[ . 1]" 2
52 1 118 TYR O 1 133 LEU N 3.700 . 3.850 2.526 2.430 2.592 . 0 0 "[ . 1]" 2
53 1 118 TYR H 1 133 LEU O 2.700 . 2.850 2.020 1.692 2.204 . 0 0 "[ . 1]" 2
54 1 118 TYR N 1 133 LEU O 3.700 . 3.850 2.813 2.517 2.967 . 0 0 "[ . 1]" 2
55 1 120 VAL O 1 131 VAL H 2.700 . 2.850 2.262 2.100 2.526 . 0 0 "[ . 1]" 2
56 1 120 VAL O 1 131 VAL N 3.700 . 3.850 3.051 2.930 3.206 . 0 0 "[ . 1]" 2
57 1 120 VAL H 1 131 VAL O 2.700 . 2.850 2.350 2.259 2.428 . 0 0 "[ . 1]" 2
58 1 120 VAL N 1 131 VAL O 3.700 . 3.850 2.930 2.851 3.013 . 0 0 "[ . 1]" 2
59 1 122 VAL O 1 129 ASP H 2.700 . 2.850 1.735 1.641 1.802 . 0 0 "[ . 1]" 2
60 1 122 VAL O 1 129 ASP N 3.700 . 3.850 2.665 2.542 2.758 . 0 0 "[ . 1]" 2
61 1 122 VAL H 1 129 ASP O 2.700 . 2.850 2.000 1.852 2.179 . 0 0 "[ . 1]" 2
62 1 122 VAL N 1 129 ASP O 3.700 . 3.850 2.829 2.730 2.966 . 0 0 "[ . 1]" 2
63 1 124 ASN O 1 127 GLY H 2.700 . 2.850 2.899 2.883 2.910 0.060 3 0 "[ . 1]" 2
64 1 124 ASN O 1 127 GLY N 3.700 . 3.850 3.522 3.491 3.551 . 0 0 "[ . 1]" 2
65 1 124 ASN H 1 127 GLY O 2.700 . 2.850 2.260 2.093 2.349 . 0 0 "[ . 1]" 2
66 1 124 ASN N 1 127 GLY O 3.700 . 3.850 3.045 2.929 3.124 . 0 0 "[ . 1]" 2
stop_
save_
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