NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
378437 |
1ha8   |
4979 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ha8
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 551
_Distance_constraint_stats_list.Viol_count 1596
_Distance_constraint_stats_list.Viol_total 2850.183
_Distance_constraint_stats_list.Viol_max 0.893
_Distance_constraint_stats_list.Viol_rms 0.0455
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0129
_Distance_constraint_stats_list.Viol_average_violations_only 0.0893
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 2.765 0.785 18 1 "[ . 1 . + 2]"
1 2 GLU 6.326 0.475 18 0 "[ . 1 . 2]"
1 3 CYS 5.540 0.893 13 2 "[ . 1 + . - 2]"
1 4 GLU 8.359 0.282 12 0 "[ . 1 . 2]"
1 5 GLN 3.734 0.275 12 0 "[ . 1 . 2]"
1 6 CYS 3.481 0.884 5 1 "[ + 1 . 2]"
1 7 PHE 6.630 0.106 4 0 "[ . 1 . 2]"
1 8 SER 0.908 0.210 16 0 "[ . 1 . 2]"
1 9 ASP 4.044 0.884 5 1 "[ + 1 . 2]"
1 10 GLY 0.577 0.079 4 0 "[ . 1 . 2]"
1 11 GLY 0.419 0.076 4 0 "[ . 1 . 2]"
1 12 ASP 2.428 0.105 2 0 "[ . 1 . 2]"
1 13 CYS 13.534 0.888 19 8 "[ ***.- * * . +*]"
1 14 THR 3.762 0.792 19 3 "[ .- 1 . +*]"
1 15 THR 1.551 0.124 20 0 "[ . 1 . 2]"
1 16 CYS 3.927 0.100 3 0 "[ . 1 . 2]"
1 17 PHE 9.162 0.110 13 0 "[ . 1 . 2]"
1 18 ASN 3.130 0.101 19 0 "[ . 1 . 2]"
1 19 ASN 4.491 0.101 19 0 "[ . 1 . 2]"
1 20 GLY 3.431 0.096 14 0 "[ . 1 . 2]"
1 21 THR 3.299 0.134 6 0 "[ . 1 . 2]"
1 22 GLY 1.084 0.075 6 0 "[ . 1 . 2]"
1 23 PRO 4.445 0.092 13 0 "[ . 1 . 2]"
1 24 CYS 4.938 0.893 13 1 "[ . 1 + . 2]"
1 25 ALA 5.312 0.121 13 0 "[ . 1 . 2]"
1 26 ASN 3.481 0.110 8 0 "[ . 1 . 2]"
1 27 CYS 5.589 0.110 7 0 "[ . 1 . 2]"
1 28 LEU 3.363 0.121 13 0 "[ . 1 . 2]"
1 29 ALA 2.208 0.110 8 0 "[ . 1 . 2]"
1 30 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 TYR 19.140 0.118 12 0 "[ . 1 . 2]"
1 32 PRO 6.007 0.099 10 0 "[ . 1 . 2]"
1 33 ALA 3.433 0.106 5 0 "[ . 1 . 2]"
1 34 GLY 2.338 0.083 4 0 "[ . 1 . 2]"
1 35 CYS 2.323 0.103 16 0 "[ . 1 . 2]"
1 36 SER 0.237 0.065 11 0 "[ . 1 . 2]"
1 37 ASN 5.436 0.099 8 0 "[ . 1 . 2]"
1 38 SER 5.782 0.401 1 0 "[ . 1 . 2]"
1 39 ASP 0.916 0.087 19 0 "[ . 1 . 2]"
1 40 CYS 7.153 0.107 6 0 "[ . 1 . 2]"
1 41 THR 8.118 0.121 16 0 "[ . 1 . 2]"
1 42 ALA 7.384 0.562 13 6 "[ .* ** +-.* 2]"
1 43 PHE 7.210 0.120 5 0 "[ . 1 . 2]"
1 44 LEU 13.246 0.120 5 0 "[ . 1 . 2]"
1 45 SER 7.177 0.397 7 0 "[ . 1 . 2]"
1 46 GLN 8.138 0.562 13 6 "[ .* ** +-.* 2]"
1 47 CYS 5.342 0.739 3 5 "[ -+*.* * . 2]"
1 48 TYR 4.892 0.118 12 0 "[ . 1 . 2]"
1 49 GLY 2.748 0.129 14 0 "[ . 1 . 2]"
1 50 GLY 1.659 0.084 13 0 "[ . 1 . 2]"
1 51 CYS 5.530 0.268 18 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY HA2 1 2 GLU H . . 3.370 2.689 2.169 3.429 0.059 2 0 "[ . 1 . 2]" 1
2 1 1 GLY HA3 1 2 GLU H . . 2.890 2.627 2.144 3.365 0.475 18 0 "[ . 1 . 2]" 1
3 1 1 GLY HA3 1 3 CYS H . . 4.640 4.456 3.398 5.425 0.785 18 1 "[ . 1 . + 2]" 1
4 1 2 GLU H 1 2 GLU QB . . 2.920 2.668 2.255 3.023 0.103 11 0 "[ . 1 . 2]" 1
5 1 2 GLU H 1 2 GLU HG3 . . 3.580 3.431 2.869 3.641 0.061 10 0 "[ . 1 . 2]" 1
6 1 2 GLU H 1 2 GLU HG2 . . 3.470 2.042 1.785 2.455 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLU H 1 3 CYS H . . 3.530 2.565 1.784 3.017 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLU HA 1 2 GLU QB . . 2.750 2.159 2.035 2.467 . 0 0 "[ . 1 . 2]" 1
9 1 2 GLU HA 1 2 GLU HG3 . . 3.990 3.904 3.694 4.084 0.094 13 0 "[ . 1 . 2]" 1
10 1 2 GLU HA 1 2 GLU HG2 . . 3.490 3.522 2.945 3.586 0.096 12 0 "[ . 1 . 2]" 1
11 1 2 GLU HA 1 4 GLU H . . 4.970 4.740 4.434 5.030 0.060 8 0 "[ . 1 . 2]" 1
12 1 2 GLU HA 1 5 GLN H . . 4.030 3.468 3.043 3.829 . 0 0 "[ . 1 . 2]" 1
13 1 2 GLU HA 1 5 GLN HB2 . . 3.350 3.238 2.328 3.427 0.077 10 0 "[ . 1 . 2]" 1
14 1 2 GLU HA 1 5 GLN HB3 . . 3.150 2.793 2.324 3.419 0.269 16 0 "[ . 1 . 2]" 1
15 1 2 GLU HA 1 6 CYS H . . 5.170 4.277 3.933 4.828 . 0 0 "[ . 1 . 2]" 1
16 1 2 GLU QB 1 3 CYS H . . 3.770 3.423 2.298 3.680 . 0 0 "[ . 1 . 2]" 1
17 1 2 GLU QB 1 3 CYS HA . . 4.190 4.217 3.723 4.282 0.092 17 0 "[ . 1 . 2]" 1
18 1 2 GLU QB 1 23 PRO HA . . 4.450 3.351 2.675 4.051 . 0 0 "[ . 1 . 2]" 1
19 1 2 GLU QB 1 23 PRO HB2 . . 3.060 2.647 2.077 3.138 0.078 11 0 "[ . 1 . 2]" 1
20 1 2 GLU HG3 1 3 CYS H . . 4.550 3.127 2.550 4.641 0.091 5 0 "[ . 1 . 2]" 1
21 1 2 GLU HG3 1 23 PRO HB2 . . 4.180 2.975 2.193 4.260 0.080 7 0 "[ . 1 . 2]" 1
22 1 2 GLU HG2 1 3 CYS H . . 4.630 2.636 1.771 4.407 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS H 1 3 CYS HB2 . . 3.290 2.573 2.140 2.781 . 0 0 "[ . 1 . 2]" 1
24 1 3 CYS H 1 3 CYS HB3 . . 3.020 2.519 2.279 3.375 0.355 13 0 "[ . 1 . 2]" 1
25 1 3 CYS H 1 4 GLU H . . 3.180 2.600 2.334 2.956 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS H 1 5 GLN H . . 4.960 3.898 3.655 4.115 . 0 0 "[ . 1 . 2]" 1
27 1 3 CYS H 1 23 PRO HB2 . . 5.110 3.841 3.421 4.493 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS HA 1 6 CYS H . . 5.290 3.366 2.979 3.604 . 0 0 "[ . 1 . 2]" 1
29 1 3 CYS HA 1 6 CYS HB2 . . 3.560 3.283 2.847 3.618 0.058 4 0 "[ . 1 . 2]" 1
30 1 3 CYS HA 1 23 PRO HB2 . . 3.330 2.626 2.082 3.236 . 0 0 "[ . 1 . 2]" 1
31 1 3 CYS HA 1 23 PRO HG2 . . 4.100 3.212 2.726 3.641 . 0 0 "[ . 1 . 2]" 1
32 1 3 CYS HA 1 24 CYS QB . . 3.670 3.378 2.451 3.786 0.116 20 0 "[ . 1 . 2]" 1
33 1 3 CYS HB2 1 23 PRO HB2 . . 4.470 3.909 2.827 4.562 0.092 13 0 "[ . 1 . 2]" 1
34 1 3 CYS HB2 1 24 CYS QB . . 4.060 3.269 2.331 4.953 0.893 13 1 "[ . 1 + . 2]" 1
35 1 4 GLU H 1 4 GLU HB3 . . 3.380 3.596 3.512 3.662 0.282 12 0 "[ . 1 . 2]" 1
36 1 4 GLU H 1 4 GLU HG3 . . 3.080 2.418 2.121 3.024 . 0 0 "[ . 1 . 2]" 1
37 1 4 GLU H 1 4 GLU HG2 . . 4.160 3.577 3.162 4.000 . 0 0 "[ . 1 . 2]" 1
38 1 4 GLU H 1 5 GLN H . . 3.320 2.800 2.569 2.962 . 0 0 "[ . 1 . 2]" 1
39 1 4 GLU H 1 6 CYS H . . 5.170 4.292 4.178 4.480 . 0 0 "[ . 1 . 2]" 1
40 1 4 GLU H 1 39 ASP HA . . 5.500 3.913 3.610 4.676 . 0 0 "[ . 1 . 2]" 1
41 1 4 GLU HA 1 4 GLU HG3 . . 3.700 2.973 2.635 3.306 . 0 0 "[ . 1 . 2]" 1
42 1 4 GLU HA 1 4 GLU HG2 . . 3.290 2.490 2.333 2.675 . 0 0 "[ . 1 . 2]" 1
43 1 4 GLU HA 1 7 PHE HB2 . . 3.960 2.456 2.247 2.939 . 0 0 "[ . 1 . 2]" 1
44 1 4 GLU HA 1 7 PHE QD . . 4.200 4.114 3.593 4.290 0.090 2 0 "[ . 1 . 2]" 1
45 1 4 GLU HB2 1 4 GLU HG2 . . 2.930 3.045 3.026 3.058 0.128 11 0 "[ . 1 . 2]" 1
46 1 4 GLU HB3 1 4 GLU HG2 . . 3.050 2.464 2.351 2.617 . 0 0 "[ . 1 . 2]" 1
47 1 4 GLU HB3 1 5 GLN H . . 3.690 3.615 2.915 3.965 0.275 12 0 "[ . 1 . 2]" 1
48 1 4 GLU HB3 1 39 ASP HA . . 5.360 5.046 4.777 5.354 . 0 0 "[ . 1 . 2]" 1
49 1 4 GLU HG3 1 39 ASP HA . . 2.970 2.262 2.095 2.551 . 0 0 "[ . 1 . 2]" 1
50 1 4 GLU HG2 1 5 GLN H . . 5.500 5.102 4.942 5.238 . 0 0 "[ . 1 . 2]" 1
51 1 4 GLU HG2 1 39 ASP HA . . 4.060 3.479 2.841 4.003 . 0 0 "[ . 1 . 2]" 1
52 1 5 GLN H 1 5 GLN HB2 . . 3.060 2.380 2.206 2.660 . 0 0 "[ . 1 . 2]" 1
53 1 5 GLN H 1 5 GLN HB3 . . 3.160 2.650 2.491 2.877 . 0 0 "[ . 1 . 2]" 1
54 1 5 GLN H 1 5 GLN QG . . 4.120 4.041 3.824 4.121 0.001 20 0 "[ . 1 . 2]" 1
55 1 5 GLN H 1 6 CYS H . . 3.410 2.689 2.412 2.825 . 0 0 "[ . 1 . 2]" 1
56 1 5 GLN HA 1 5 GLN QG . . 3.360 2.754 2.289 3.057 . 0 0 "[ . 1 . 2]" 1
57 1 5 GLN HA 1 5 GLN HE21 . . 5.250 3.047 2.086 4.348 . 0 0 "[ . 1 . 2]" 1
58 1 5 GLN HA 1 8 SER H . . 3.620 3.265 2.833 3.603 . 0 0 "[ . 1 . 2]" 1
59 1 5 GLN HA 1 9 ASP H . . 4.640 4.574 3.987 4.727 0.087 3 0 "[ . 1 . 2]" 1
60 1 5 GLN HB2 1 6 CYS H . . 4.060 3.876 3.476 4.093 0.033 20 0 "[ . 1 . 2]" 1
61 1 5 GLN HB2 1 8 SER QB . . 4.990 4.803 4.222 5.200 0.210 16 0 "[ . 1 . 2]" 1
62 1 5 GLN HB3 1 6 CYS H . . 3.410 2.770 2.325 3.272 . 0 0 "[ . 1 . 2]" 1
63 1 5 GLN HE21 1 5 GLN QG . . 3.230 2.305 2.157 2.523 . 0 0 "[ . 1 . 2]" 1
64 1 5 GLN HE21 1 8 SER QB . . 5.000 3.018 2.146 4.205 . 0 0 "[ . 1 . 2]" 1
65 1 5 GLN HE22 1 8 SER QB . . 4.640 3.565 2.588 4.720 0.080 9 0 "[ . 1 . 2]" 1
66 1 6 CYS H 1 6 CYS HB2 . . 2.970 2.344 2.133 2.558 . 0 0 "[ . 1 . 2]" 1
67 1 6 CYS H 1 6 CYS HB3 . . 2.920 2.669 2.518 2.892 . 0 0 "[ . 1 . 2]" 1
68 1 6 CYS H 1 7 PHE H . . 5.500 2.637 2.249 2.886 . 0 0 "[ . 1 . 2]" 1
69 1 6 CYS H 1 8 SER H . . 4.540 4.042 3.663 4.356 . 0 0 "[ . 1 . 2]" 1
70 1 6 CYS HA 1 6 CYS HB2 . . 2.950 2.556 2.459 2.691 . 0 0 "[ . 1 . 2]" 1
71 1 6 CYS HA 1 8 SER H . . 4.650 4.402 4.223 4.620 . 0 0 "[ . 1 . 2]" 1
72 1 6 CYS HA 1 9 ASP H . . 4.510 3.371 3.062 3.608 . 0 0 "[ . 1 . 2]" 1
73 1 6 CYS HA 1 9 ASP HB2 . . 4.510 3.588 2.552 4.482 . 0 0 "[ . 1 . 2]" 1
74 1 6 CYS HA 1 9 ASP HB3 . . 3.590 3.319 2.720 4.474 0.884 5 1 "[ + 1 . 2]" 1
75 1 6 CYS HA 1 23 PRO HG3 . . 5.130 4.218 3.930 4.565 . 0 0 "[ . 1 . 2]" 1
76 1 6 CYS HB2 1 7 PHE H . . 4.450 3.720 3.568 3.905 . 0 0 "[ . 1 . 2]" 1
77 1 6 CYS HB2 1 7 PHE QD . . 5.380 5.432 5.167 5.471 0.091 10 0 "[ . 1 . 2]" 1
78 1 6 CYS HB2 1 23 PRO HB2 . . 3.490 3.284 2.575 3.563 0.073 10 0 "[ . 1 . 2]" 1
79 1 6 CYS HB2 1 23 PRO HB3 . . 4.390 3.776 3.338 4.173 . 0 0 "[ . 1 . 2]" 1
80 1 6 CYS HB2 1 23 PRO HG2 . . 3.380 2.523 2.119 3.132 . 0 0 "[ . 1 . 2]" 1
81 1 6 CYS HB2 1 23 PRO HG3 . . 3.270 2.282 2.110 2.649 . 0 0 "[ . 1 . 2]" 1
82 1 6 CYS HB3 1 7 PHE H . . 3.330 2.578 2.371 2.852 . 0 0 "[ . 1 . 2]" 1
83 1 6 CYS HB3 1 7 PHE QD . . 4.430 3.788 3.443 3.964 . 0 0 "[ . 1 . 2]" 1
84 1 6 CYS HB3 1 23 PRO HB2 . . 4.580 4.222 3.495 4.640 0.060 20 0 "[ . 1 . 2]" 1
85 1 6 CYS HB3 1 23 PRO HG2 . . 3.920 3.085 2.707 3.409 . 0 0 "[ . 1 . 2]" 1
86 1 6 CYS HB3 1 23 PRO HG3 . . 4.110 3.645 3.280 4.017 . 0 0 "[ . 1 . 2]" 1
87 1 7 PHE H 1 7 PHE HB2 . . 2.870 2.093 2.009 2.132 . 0 0 "[ . 1 . 2]" 1
88 1 7 PHE H 1 7 PHE HB3 . . 3.550 3.335 3.185 3.416 . 0 0 "[ . 1 . 2]" 1
89 1 7 PHE H 1 7 PHE QD . . 3.250 3.083 2.716 3.302 0.052 1 0 "[ . 1 . 2]" 1
90 1 7 PHE H 1 8 SER H . . 3.230 2.774 2.628 2.998 . 0 0 "[ . 1 . 2]" 1
91 1 7 PHE HA 1 7 PHE QD . . 4.000 2.830 2.423 2.979 . 0 0 "[ . 1 . 2]" 1
92 1 7 PHE HA 1 7 PHE QE . . 5.500 4.322 4.205 4.430 . 0 0 "[ . 1 . 2]" 1
93 1 7 PHE HA 1 10 GLY H . . 4.330 4.120 3.726 4.388 0.058 16 0 "[ . 1 . 2]" 1
94 1 7 PHE HA 1 11 GLY H . . 3.310 2.510 2.198 3.122 . 0 0 "[ . 1 . 2]" 1
95 1 7 PHE HA 1 11 GLY HA2 . . 3.660 2.822 2.082 3.732 0.072 5 0 "[ . 1 . 2]" 1
96 1 7 PHE HB2 1 8 SER H . . 3.540 3.158 2.917 3.388 . 0 0 "[ . 1 . 2]" 1
97 1 7 PHE HB3 1 8 SER H . . 3.990 3.040 2.795 3.349 . 0 0 "[ . 1 . 2]" 1
98 1 7 PHE QD 1 12 ASP HA . . 4.420 4.422 3.789 4.525 0.105 2 0 "[ . 1 . 2]" 1
99 1 7 PHE QD 1 16 CYS HB2 . . 5.500 4.861 4.082 5.310 . 0 0 "[ . 1 . 2]" 1
100 1 7 PHE QD 1 16 CYS HB3 . . 5.000 4.894 4.269 5.100 0.100 3 0 "[ . 1 . 2]" 1
101 1 7 PHE QD 1 42 ALA MB . . 4.460 4.127 3.528 4.561 0.101 3 0 "[ . 1 . 2]" 1
102 1 7 PHE QD 1 43 PHE HA . . 5.500 4.174 3.938 4.420 . 0 0 "[ . 1 . 2]" 1
103 1 7 PHE QD 1 43 PHE HB2 . . 4.530 3.093 2.710 3.410 . 0 0 "[ . 1 . 2]" 1
104 1 7 PHE QD 1 43 PHE HB3 . . 4.830 4.757 4.399 4.936 0.106 4 0 "[ . 1 . 2]" 1
105 1 7 PHE QE 1 12 ASP HA . . 3.570 3.267 2.907 3.595 0.025 6 0 "[ . 1 . 2]" 1
106 1 7 PHE QE 1 43 PHE HA . . 4.680 2.304 2.080 3.025 . 0 0 "[ . 1 . 2]" 1
107 1 7 PHE HZ 1 12 ASP HA . . 4.810 3.051 2.570 3.871 . 0 0 "[ . 1 . 2]" 1
108 1 7 PHE HZ 1 43 PHE HA . . 4.260 2.666 2.224 3.127 . 0 0 "[ . 1 . 2]" 1
109 1 7 PHE HZ 1 43 PHE HB2 . . 4.480 4.334 3.884 4.537 0.057 17 0 "[ . 1 . 2]" 1
110 1 7 PHE HZ 1 46 GLN HB2 . . 4.360 3.106 2.388 3.469 . 0 0 "[ . 1 . 2]" 1
111 1 7 PHE HZ 1 46 GLN HB3 . . 4.180 4.089 3.465 4.264 0.084 15 0 "[ . 1 . 2]" 1
112 1 8 SER H 1 8 SER QB . . 2.960 2.305 1.997 2.676 . 0 0 "[ . 1 . 2]" 1
113 1 8 SER H 1 9 ASP H . . 3.280 2.805 2.692 2.930 . 0 0 "[ . 1 . 2]" 1
114 1 8 SER HA 1 8 SER QB . . 2.790 2.429 2.310 2.580 . 0 0 "[ . 1 . 2]" 1
115 1 8 SER HA 1 10 GLY H . . 4.390 3.543 3.289 4.089 . 0 0 "[ . 1 . 2]" 1
116 1 8 SER QB 1 9 ASP H . . 3.440 2.977 2.564 3.469 0.029 15 0 "[ . 1 . 2]" 1
117 1 9 ASP H 1 9 ASP HB2 . . 3.750 2.511 2.211 2.972 . 0 0 "[ . 1 . 2]" 1
118 1 9 ASP H 1 9 ASP HB3 . . 2.870 2.813 2.581 3.596 0.726 5 1 "[ + 1 . 2]" 1
119 1 9 ASP H 1 10 GLY H . . 3.390 2.902 2.499 3.222 . 0 0 "[ . 1 . 2]" 1
120 1 9 ASP HA 1 9 ASP HB2 . . 3.040 2.651 2.462 3.031 . 0 0 "[ . 1 . 2]" 1
121 1 9 ASP HB3 1 10 GLY H . . 5.400 4.232 4.113 4.421 . 0 0 "[ . 1 . 2]" 1
122 1 10 GLY H 1 10 GLY HA2 . . 2.890 2.870 2.766 2.969 0.079 4 0 "[ . 1 . 2]" 1
123 1 10 GLY H 1 11 GLY H . . 2.860 2.706 2.433 2.914 0.054 8 0 "[ . 1 . 2]" 1
124 1 11 GLY H 1 11 GLY HA2 . . 2.870 2.302 2.216 2.513 . 0 0 "[ . 1 . 2]" 1
125 1 11 GLY HA3 1 12 ASP H . . 3.120 2.302 2.171 2.461 . 0 0 "[ . 1 . 2]" 1
126 1 11 GLY HA3 1 15 THR MG . . 4.060 2.074 1.935 2.823 . 0 0 "[ . 1 . 2]" 1
127 1 11 GLY HA2 1 12 ASP H . . 3.210 2.982 2.710 3.201 . 0 0 "[ . 1 . 2]" 1
128 1 11 GLY HA2 1 15 THR MG . . 3.780 3.095 2.320 3.856 0.076 4 0 "[ . 1 . 2]" 1
129 1 12 ASP H 1 15 THR H . . 4.120 3.366 2.885 3.890 . 0 0 "[ . 1 . 2]" 1
130 1 12 ASP H 1 15 THR HB . . 4.270 4.233 2.733 4.361 0.091 12 0 "[ . 1 . 2]" 1
131 1 12 ASP H 1 15 THR MG . . 4.090 2.120 1.669 4.172 0.082 20 0 "[ . 1 . 2]" 1
132 1 12 ASP QB 1 13 CYS H . . 2.710 2.306 1.836 2.708 . 0 0 "[ . 1 . 2]" 1
133 1 12 ASP QB 1 14 THR H . . 4.250 3.716 3.250 4.034 . 0 0 "[ . 1 . 2]" 1
134 1 13 CYS H 1 13 CYS HB2 . . 3.090 3.103 2.499 3.978 0.888 19 3 "[ *. 1 - . +2]" 1
135 1 13 CYS H 1 13 CYS HB3 . . 3.980 3.366 2.660 3.867 . 0 0 "[ . 1 . 2]" 1
136 1 13 CYS H 1 14 THR H . . 3.330 2.149 1.657 2.710 . 0 0 "[ . 1 . 2]" 1
137 1 13 CYS HA 1 16 CYS H . . 4.640 4.555 4.038 4.722 0.082 2 0 "[ . 1 . 2]" 1
138 1 13 CYS HA 1 16 CYS HB2 . . 4.510 3.488 2.736 4.019 . 0 0 "[ . 1 . 2]" 1
139 1 13 CYS HA 1 47 CYS QB . . 5.370 4.011 2.937 4.589 . 0 0 "[ . 1 . 2]" 1
140 1 13 CYS HB2 1 14 THR H . . 3.490 3.148 2.183 4.282 0.792 19 3 "[ .- 1 . +*]" 1
141 1 13 CYS HB2 1 47 CYS QB . . 4.110 3.233 2.082 4.078 . 0 0 "[ . 1 . 2]" 1
142 1 13 CYS HB3 1 14 THR H . . 4.520 2.946 2.127 3.659 . 0 0 "[ . 1 . 2]" 1
143 1 13 CYS HB3 1 47 CYS QB . . 3.320 3.277 2.712 4.059 0.739 3 5 "[ -+*.* * . 2]" 1
144 1 14 THR H 1 14 THR HB . . 2.940 2.495 2.221 2.743 . 0 0 "[ . 1 . 2]" 1
145 1 14 THR H 1 14 THR MG . . 3.800 3.717 3.641 3.785 . 0 0 "[ . 1 . 2]" 1
146 1 14 THR H 1 15 THR H . . 3.170 2.812 2.575 3.067 . 0 0 "[ . 1 . 2]" 1
147 1 14 THR HA 1 14 THR MG . . 2.980 2.409 2.257 2.698 . 0 0 "[ . 1 . 2]" 1
148 1 14 THR HB 1 15 THR H . . 3.060 2.582 2.160 3.139 0.079 11 0 "[ . 1 . 2]" 1
149 1 15 THR H 1 15 THR HB . . 4.160 2.233 1.940 2.697 . 0 0 "[ . 1 . 2]" 1
150 1 15 THR H 1 15 THR MG . . 3.240 2.341 1.838 3.364 0.124 20 0 "[ . 1 . 2]" 1
151 1 15 THR H 1 16 CYS H . . 3.470 3.146 2.860 3.301 . 0 0 "[ . 1 . 2]" 1
152 1 15 THR MG 1 16 CYS H . . 4.430 3.864 3.640 4.403 . 0 0 "[ . 1 . 2]" 1
153 1 16 CYS H 1 16 CYS HB2 . . 3.100 2.861 2.743 3.005 . 0 0 "[ . 1 . 2]" 1
154 1 16 CYS H 1 16 CYS HB3 . . 3.950 3.888 3.798 3.963 0.013 18 0 "[ . 1 . 2]" 1
155 1 16 CYS H 1 17 PHE H . . 3.340 1.868 1.593 2.164 . 0 0 "[ . 1 . 2]" 1
156 1 16 CYS HA 1 23 PRO HG2 . . 4.060 3.578 2.694 4.137 0.077 19 0 "[ . 1 . 2]" 1
157 1 16 CYS HA 1 23 PRO HD2 . . 3.060 2.767 2.303 3.148 0.088 3 0 "[ . 1 . 2]" 1
158 1 16 CYS HA 1 23 PRO HD3 . . 3.660 3.737 3.723 3.748 0.088 20 0 "[ . 1 . 2]" 1
159 1 16 CYS HB2 1 17 PHE H . . 4.260 3.336 2.484 4.164 . 0 0 "[ . 1 . 2]" 1
160 1 16 CYS HB2 1 43 PHE QD . . 4.160 3.315 2.561 3.794 . 0 0 "[ . 1 . 2]" 1
161 1 16 CYS HB3 1 17 PHE H . . 5.060 4.026 3.373 4.501 . 0 0 "[ . 1 . 2]" 1
162 1 16 CYS HB3 1 23 PRO HG2 . . 4.060 2.733 2.188 3.441 . 0 0 "[ . 1 . 2]" 1
163 1 16 CYS HB3 1 23 PRO HG3 . . 4.590 4.044 3.495 4.625 0.035 20 0 "[ . 1 . 2]" 1
164 1 16 CYS HB3 1 23 PRO HD2 . . 4.830 3.232 2.330 3.984 . 0 0 "[ . 1 . 2]" 1
165 1 16 CYS HB3 1 24 CYS H . . 4.490 3.266 2.855 3.628 . 0 0 "[ . 1 . 2]" 1
166 1 16 CYS HB3 1 24 CYS QB . . 3.680 3.095 2.436 3.744 0.064 16 0 "[ . 1 . 2]" 1
167 1 16 CYS HB3 1 43 PHE QD . . 4.230 3.765 3.231 4.302 0.072 4 0 "[ . 1 . 2]" 1
168 1 17 PHE H 1 17 PHE QB . . 2.820 2.345 2.198 2.627 . 0 0 "[ . 1 . 2]" 1
169 1 17 PHE H 1 18 ASN H . . 3.170 2.458 1.810 3.155 . 0 0 "[ . 1 . 2]" 1
170 1 17 PHE HA 1 17 PHE QD . . 3.040 2.196 2.034 2.629 . 0 0 "[ . 1 . 2]" 1
171 1 17 PHE HA 1 17 PHE QE . . 4.550 4.358 4.251 4.474 . 0 0 "[ . 1 . 2]" 1
172 1 17 PHE HA 1 25 ALA HA . . 5.500 3.443 2.939 3.898 . 0 0 "[ . 1 . 2]" 1
173 1 17 PHE HA 1 25 ALA MB . . 3.430 3.404 3.020 3.540 0.110 13 0 "[ . 1 . 2]" 1
174 1 17 PHE HA 1 43 PHE HZ . . 4.690 3.997 3.542 4.754 0.064 6 0 "[ . 1 . 2]" 1
175 1 17 PHE QB 1 18 ASN H . . 3.350 2.775 2.447 3.052 . 0 0 "[ . 1 . 2]" 1
176 1 17 PHE QB 1 19 ASN H . . 5.010 2.979 2.671 3.290 . 0 0 "[ . 1 . 2]" 1
177 1 17 PHE QB 1 43 PHE HZ . . 3.120 2.694 2.359 3.171 0.051 6 0 "[ . 1 . 2]" 1
178 1 17 PHE QD 1 18 ASN H . . 4.780 4.206 3.886 4.519 . 0 0 "[ . 1 . 2]" 1
179 1 17 PHE QD 1 19 ASN H . . 3.370 2.716 2.150 3.044 . 0 0 "[ . 1 . 2]" 1
180 1 17 PHE QD 1 19 ASN HA . . 3.790 2.372 2.168 2.796 . 0 0 "[ . 1 . 2]" 1
181 1 17 PHE QD 1 19 ASN HB2 . . 3.990 4.061 4.002 4.090 0.100 13 0 "[ . 1 . 2]" 1
182 1 17 PHE QD 1 20 GLY H . . 3.960 3.163 2.906 3.569 . 0 0 "[ . 1 . 2]" 1
183 1 17 PHE QD 1 20 GLY HA3 . . 4.050 3.851 3.633 4.141 0.091 13 0 "[ . 1 . 2]" 1
184 1 17 PHE QD 1 24 CYS QB . . 4.260 4.237 3.719 4.351 0.091 7 0 "[ . 1 . 2]" 1
185 1 17 PHE QD 1 25 ALA HA . . 2.910 2.074 1.966 2.327 . 0 0 "[ . 1 . 2]" 1
186 1 17 PHE QD 1 25 ALA MB . . 3.440 3.149 2.664 3.544 0.104 13 0 "[ . 1 . 2]" 1
187 1 17 PHE QD 1 28 LEU HB2 . . 5.280 4.016 3.673 4.258 . 0 0 "[ . 1 . 2]" 1
188 1 17 PHE QD 1 28 LEU HG . . 4.200 2.606 2.076 3.091 . 0 0 "[ . 1 . 2]" 1
189 1 17 PHE QD 1 28 LEU QD . . 3.610 2.588 2.076 3.042 . 0 0 "[ . 1 . 2]" 1
190 1 17 PHE QE 1 19 ASN H . . 4.280 4.160 3.787 4.371 0.091 12 0 "[ . 1 . 2]" 1
191 1 17 PHE QE 1 19 ASN HA . . 3.400 2.486 2.200 2.665 . 0 0 "[ . 1 . 2]" 1
192 1 17 PHE QE 1 19 ASN HB2 . . 4.690 4.496 4.280 4.744 0.054 17 0 "[ . 1 . 2]" 1
193 1 17 PHE QE 1 20 GLY H . . 3.830 3.149 2.755 3.645 . 0 0 "[ . 1 . 2]" 1
194 1 17 PHE QE 1 20 GLY HA3 . . 4.240 2.638 2.423 3.009 . 0 0 "[ . 1 . 2]" 1
195 1 17 PHE QE 1 20 GLY HA2 . . 3.650 3.718 3.640 3.746 0.096 14 0 "[ . 1 . 2]" 1
196 1 17 PHE QE 1 25 ALA HA . . 3.240 2.327 2.185 2.491 . 0 0 "[ . 1 . 2]" 1
197 1 17 PHE QE 1 25 ALA MB . . 3.400 2.849 2.505 3.162 . 0 0 "[ . 1 . 2]" 1
198 1 17 PHE QE 1 26 ASN HA . . 4.860 4.944 4.909 4.963 0.103 13 0 "[ . 1 . 2]" 1
199 1 17 PHE QE 1 28 LEU HB2 . . 3.900 2.472 2.221 2.728 . 0 0 "[ . 1 . 2]" 1
200 1 17 PHE QE 1 28 LEU HB3 . . 4.580 3.671 3.423 3.830 . 0 0 "[ . 1 . 2]" 1
201 1 17 PHE QE 1 28 LEU HG . . 4.410 2.596 2.235 2.966 . 0 0 "[ . 1 . 2]" 1
202 1 17 PHE QE 1 28 LEU QD . . 3.230 2.973 2.716 3.189 . 0 0 "[ . 1 . 2]" 1
203 1 17 PHE HZ 1 19 ASN HA . . 4.720 4.201 3.753 4.507 . 0 0 "[ . 1 . 2]" 1
204 1 17 PHE HZ 1 20 GLY H . . 5.020 3.594 3.038 4.225 . 0 0 "[ . 1 . 2]" 1
205 1 17 PHE HZ 1 20 GLY HA3 . . 4.420 2.929 2.497 3.318 . 0 0 "[ . 1 . 2]" 1
206 1 17 PHE HZ 1 20 GLY HA2 . . 3.290 3.341 3.151 3.374 0.084 13 0 "[ . 1 . 2]" 1
207 1 17 PHE HZ 1 25 ALA HA . . 4.800 4.688 4.435 4.870 0.070 19 0 "[ . 1 . 2]" 1
208 1 17 PHE HZ 1 28 LEU HB2 . . 3.820 3.702 3.146 3.892 0.072 8 0 "[ . 1 . 2]" 1
209 1 17 PHE HZ 1 28 LEU HB3 . . 5.370 4.184 3.610 4.546 . 0 0 "[ . 1 . 2]" 1
210 1 17 PHE HZ 1 28 LEU HG . . 4.520 4.028 3.574 4.519 . 0 0 "[ . 1 . 2]" 1
211 1 17 PHE HZ 1 28 LEU QD . . 4.640 4.145 3.707 4.443 . 0 0 "[ . 1 . 2]" 1
212 1 17 PHE HZ 1 29 ALA MB . . 4.420 4.193 3.349 4.506 0.086 16 0 "[ . 1 . 2]" 1
213 1 18 ASN H 1 18 ASN HA . . 2.710 2.246 2.193 2.289 . 0 0 "[ . 1 . 2]" 1
214 1 18 ASN H 1 18 ASN HB2 . . 3.580 2.982 2.844 3.110 . 0 0 "[ . 1 . 2]" 1
215 1 18 ASN H 1 19 ASN H . . 3.860 2.809 2.653 3.012 . 0 0 "[ . 1 . 2]" 1
216 1 18 ASN HA 1 19 ASN HB2 . . 4.560 4.555 4.243 4.638 0.078 18 0 "[ . 1 . 2]" 1
217 1 18 ASN HB2 1 22 GLY H . . 4.560 3.896 3.103 4.577 0.017 12 0 "[ . 1 . 2]" 1
218 1 18 ASN HB2 1 22 GLY HA3 . . 4.270 3.208 2.559 3.639 . 0 0 "[ . 1 . 2]" 1
219 1 18 ASN HB2 1 22 GLY HA2 . . 3.540 2.729 2.331 3.417 . 0 0 "[ . 1 . 2]" 1
220 1 18 ASN HB3 1 18 ASN HD21 . . 3.200 2.749 2.361 3.291 0.091 2 0 "[ . 1 . 2]" 1
221 1 18 ASN HB3 1 19 ASN H . . 5.470 3.992 3.484 4.187 . 0 0 "[ . 1 . 2]" 1
222 1 18 ASN HB3 1 19 ASN HA . . 5.250 5.334 5.309 5.351 0.101 19 0 "[ . 1 . 2]" 1
223 1 18 ASN HB3 1 22 GLY H . . 3.260 2.899 2.440 3.335 0.075 6 0 "[ . 1 . 2]" 1
224 1 18 ASN HB3 1 22 GLY HA3 . . 3.730 3.284 2.870 3.775 0.045 10 0 "[ . 1 . 2]" 1
225 1 19 ASN H 1 19 ASN HA . . 2.650 2.172 2.100 2.278 . 0 0 "[ . 1 . 2]" 1
226 1 19 ASN H 1 19 ASN HB3 . . 4.010 3.692 3.461 4.027 0.017 13 0 "[ . 1 . 2]" 1
227 1 19 ASN H 1 20 GLY H . . 3.730 2.919 2.280 3.274 . 0 0 "[ . 1 . 2]" 1
228 1 19 ASN HA 1 19 ASN HB2 . . 2.990 2.481 2.355 2.687 . 0 0 "[ . 1 . 2]" 1
229 1 19 ASN HA 1 20 GLY H . . 3.360 2.484 2.271 3.012 . 0 0 "[ . 1 . 2]" 1
230 1 19 ASN HB3 1 19 ASN HD21 . . 3.670 2.678 2.144 3.662 . 0 0 "[ . 1 . 2]" 1
231 1 20 GLY H 1 20 GLY HA2 . . 2.840 2.876 2.791 2.929 0.089 19 0 "[ . 1 . 2]" 1
232 1 20 GLY H 1 21 THR H . . 3.090 2.583 2.117 2.918 . 0 0 "[ . 1 . 2]" 1
233 1 20 GLY H 1 22 GLY H . . 4.380 3.702 3.059 4.193 . 0 0 "[ . 1 . 2]" 1
234 1 20 GLY H 1 25 ALA MB . . 4.270 3.424 3.035 3.972 . 0 0 "[ . 1 . 2]" 1
235 1 20 GLY HA3 1 25 ALA MB . . 3.860 2.305 2.082 2.928 . 0 0 "[ . 1 . 2]" 1
236 1 20 GLY HA2 1 21 THR H . . 3.580 3.447 3.329 3.575 . 0 0 "[ . 1 . 2]" 1
237 1 21 THR H 1 21 THR MG . . 3.280 2.920 2.226 3.397 0.117 16 0 "[ . 1 . 2]" 1
238 1 21 THR H 1 22 GLY H . . 2.750 2.246 1.853 2.823 0.073 5 0 "[ . 1 . 2]" 1
239 1 21 THR H 1 25 ALA MB . . 3.310 3.225 2.815 3.414 0.104 8 0 "[ . 1 . 2]" 1
240 1 21 THR HA 1 21 THR HB . . 2.800 2.597 2.255 2.896 0.096 16 0 "[ . 1 . 2]" 1
241 1 21 THR HA 1 21 THR MG . . 2.990 2.788 2.186 3.124 0.134 6 0 "[ . 1 . 2]" 1
242 1 21 THR HA 1 25 ALA MB . . 3.890 3.391 2.838 3.817 . 0 0 "[ . 1 . 2]" 1
243 1 21 THR HB 1 22 GLY H . . 4.780 4.272 3.464 4.669 . 0 0 "[ . 1 . 2]" 1
244 1 21 THR MG 1 22 GLY H . . 5.070 3.858 3.043 4.469 . 0 0 "[ . 1 . 2]" 1
245 1 22 GLY H 1 22 GLY HA2 . . 2.880 2.382 2.200 2.645 . 0 0 "[ . 1 . 2]" 1
246 1 22 GLY H 1 25 ALA MB . . 3.270 2.158 1.707 2.678 . 0 0 "[ . 1 . 2]" 1
247 1 22 GLY HA3 1 23 PRO HG3 . . 4.910 4.835 4.570 4.983 0.073 11 0 "[ . 1 . 2]" 1
248 1 22 GLY HA3 1 23 PRO HD3 . . 2.800 2.586 2.420 2.762 . 0 0 "[ . 1 . 2]" 1
249 1 22 GLY HA2 1 23 PRO HG2 . . 5.010 4.576 4.332 4.821 . 0 0 "[ . 1 . 2]" 1
250 1 22 GLY HA2 1 23 PRO HD2 . . 3.040 2.433 2.222 2.772 . 0 0 "[ . 1 . 2]" 1
251 1 22 GLY HA2 1 23 PRO HD3 . . 3.240 2.901 2.583 3.279 0.039 16 0 "[ . 1 . 2]" 1
252 1 22 GLY HA2 1 25 ALA MB . . 3.760 3.420 2.852 3.825 0.065 11 0 "[ . 1 . 2]" 1
253 1 23 PRO HB2 1 24 CYS H . . 3.900 3.115 2.701 3.854 . 0 0 "[ . 1 . 2]" 1
254 1 23 PRO HB2 1 24 CYS HA . . 4.930 4.436 4.031 4.775 . 0 0 "[ . 1 . 2]" 1
255 1 23 PRO HG2 1 24 CYS H . . 3.690 2.289 1.937 2.936 . 0 0 "[ . 1 . 2]" 1
256 1 23 PRO HD2 1 24 CYS H . . 5.100 2.650 2.164 2.948 . 0 0 "[ . 1 . 2]" 1
257 1 23 PRO HD3 1 24 CYS H . . 3.860 3.879 3.528 3.949 0.089 5 0 "[ . 1 . 2]" 1
258 1 24 CYS H 1 24 CYS QB . . 2.960 2.433 2.164 3.046 0.086 16 0 "[ . 1 . 2]" 1
259 1 24 CYS H 1 25 ALA H . . 4.240 3.414 2.170 3.865 . 0 0 "[ . 1 . 2]" 1
260 1 24 CYS H 1 25 ALA MB . . 4.390 4.273 3.661 4.485 0.095 4 0 "[ . 1 . 2]" 1
261 1 24 CYS QB 1 25 ALA H . . 4.170 3.903 3.538 4.074 . 0 0 "[ . 1 . 2]" 1
262 1 24 CYS QB 1 43 PHE HB2 . . 4.390 4.005 3.753 4.344 . 0 0 "[ . 1 . 2]" 1
263 1 24 CYS QB 1 43 PHE HB3 . . 4.040 4.015 3.552 4.147 0.107 7 0 "[ . 1 . 2]" 1
264 1 24 CYS QB 1 43 PHE QD . . 4.860 3.042 2.691 3.466 . 0 0 "[ . 1 . 2]" 1
265 1 24 CYS QB 1 43 PHE HZ . . 3.900 3.282 2.983 3.859 . 0 0 "[ . 1 . 2]" 1
266 1 25 ALA H 1 25 ALA MB . . 2.760 2.411 2.200 2.578 . 0 0 "[ . 1 . 2]" 1
267 1 25 ALA H 1 26 ASN H . . 3.450 2.412 2.026 3.197 . 0 0 "[ . 1 . 2]" 1
268 1 25 ALA HA 1 27 CYS H . . 4.360 4.074 3.795 4.353 . 0 0 "[ . 1 . 2]" 1
269 1 25 ALA HA 1 28 LEU H . . 5.100 3.919 3.612 4.341 . 0 0 "[ . 1 . 2]" 1
270 1 25 ALA HA 1 28 LEU HB2 . . 4.400 3.708 3.247 3.986 . 0 0 "[ . 1 . 2]" 1
271 1 25 ALA HA 1 28 LEU QD . . 3.970 2.702 2.341 3.368 . 0 0 "[ . 1 . 2]" 1
272 1 25 ALA MB 1 26 ASN H . . 3.300 2.486 2.091 2.749 . 0 0 "[ . 1 . 2]" 1
273 1 25 ALA MB 1 26 ASN HA . . 4.270 3.830 3.609 3.989 . 0 0 "[ . 1 . 2]" 1
274 1 25 ALA MB 1 27 CYS H . . 4.230 4.289 4.085 4.340 0.110 7 0 "[ . 1 . 2]" 1
275 1 25 ALA MB 1 28 LEU HB2 . . 4.470 4.496 4.256 4.591 0.121 13 0 "[ . 1 . 2]" 1
276 1 26 ASN H 1 26 ASN QB . . 2.870 2.470 2.290 2.736 . 0 0 "[ . 1 . 2]" 1
277 1 26 ASN H 1 26 ASN HD22 . . 5.240 4.066 3.132 5.083 . 0 0 "[ . 1 . 2]" 1
278 1 26 ASN H 1 27 CYS H . . 3.460 2.665 2.420 2.894 . 0 0 "[ . 1 . 2]" 1
279 1 26 ASN H 1 28 LEU H . . 4.660 4.354 4.027 4.564 . 0 0 "[ . 1 . 2]" 1
280 1 26 ASN HA 1 26 ASN QB . . 2.730 2.310 2.149 2.478 . 0 0 "[ . 1 . 2]" 1
281 1 26 ASN HA 1 28 LEU H . . 4.080 3.371 2.938 3.695 . 0 0 "[ . 1 . 2]" 1
282 1 26 ASN HA 1 29 ALA H . . 3.890 3.565 3.344 3.807 . 0 0 "[ . 1 . 2]" 1
283 1 26 ASN HA 1 29 ALA MB . . 3.660 3.568 3.161 3.767 0.107 2 0 "[ . 1 . 2]" 1
284 1 26 ASN QB 1 27 CYS H . . 4.080 3.318 2.652 3.938 . 0 0 "[ . 1 . 2]" 1
285 1 26 ASN QB 1 27 CYS HA . . 4.850 4.385 3.907 4.775 . 0 0 "[ . 1 . 2]" 1
286 1 26 ASN QB 1 29 ALA MB . . 4.750 4.800 4.507 4.860 0.110 8 0 "[ . 1 . 2]" 1
287 1 27 CYS H 1 27 CYS HB2 . . 2.970 2.676 2.543 2.831 . 0 0 "[ . 1 . 2]" 1
288 1 27 CYS H 1 27 CYS HB3 . . 4.190 3.627 3.541 3.755 . 0 0 "[ . 1 . 2]" 1
289 1 27 CYS H 1 28 LEU H . . 3.060 2.920 2.517 3.104 0.044 10 0 "[ . 1 . 2]" 1
290 1 27 CYS HA 1 40 CYS HB3 . . 4.220 4.265 3.726 4.322 0.102 7 0 "[ . 1 . 2]" 1
291 1 27 CYS HA 1 44 LEU MD1 . . 4.660 3.480 3.123 3.784 . 0 0 "[ . 1 . 2]" 1
292 1 27 CYS HB2 1 28 LEU H . . 4.040 3.816 3.398 4.072 0.032 3 0 "[ . 1 . 2]" 1
293 1 27 CYS HB2 1 28 LEU HA . . 4.930 4.788 4.364 5.003 0.073 14 0 "[ . 1 . 2]" 1
294 1 27 CYS HB2 1 28 LEU QD . . 5.450 2.542 2.134 3.033 . 0 0 "[ . 1 . 2]" 1
295 1 27 CYS HB2 1 40 CYS HB3 . . 3.730 3.160 2.648 3.778 0.048 20 0 "[ . 1 . 2]" 1
296 1 27 CYS HB2 1 44 LEU H . . 5.500 5.583 5.545 5.593 0.093 4 0 "[ . 1 . 2]" 1
297 1 27 CYS HB2 1 44 LEU HG . . 4.190 3.908 3.578 4.055 . 0 0 "[ . 1 . 2]" 1
298 1 27 CYS HB2 1 44 LEU MD1 . . 4.250 3.567 3.305 3.794 . 0 0 "[ . 1 . 2]" 1
299 1 27 CYS HB2 1 44 LEU MD2 . . 3.920 2.868 2.457 3.182 . 0 0 "[ . 1 . 2]" 1
300 1 27 CYS HB3 1 28 LEU QD . . 5.110 3.402 3.150 3.769 . 0 0 "[ . 1 . 2]" 1
301 1 27 CYS HB3 1 44 LEU HG . . 3.240 3.218 2.824 3.317 0.077 4 0 "[ . 1 . 2]" 1
302 1 27 CYS HB3 1 44 LEU MD1 . . 3.300 2.193 2.053 2.401 . 0 0 "[ . 1 . 2]" 1
303 1 27 CYS HB3 1 44 LEU MD2 . . 3.410 2.685 2.335 2.940 . 0 0 "[ . 1 . 2]" 1
304 1 28 LEU H 1 28 LEU HB2 . . 2.880 2.349 2.135 2.606 . 0 0 "[ . 1 . 2]" 1
305 1 28 LEU H 1 28 LEU HG . . 3.610 3.637 3.396 3.709 0.099 13 0 "[ . 1 . 2]" 1
306 1 28 LEU H 1 28 LEU QD . . 4.270 2.304 2.041 2.695 . 0 0 "[ . 1 . 2]" 1
307 1 28 LEU H 1 29 ALA H . . 3.020 2.402 2.090 2.595 . 0 0 "[ . 1 . 2]" 1
308 1 28 LEU H 1 29 ALA MB . . 4.680 4.069 3.776 4.272 . 0 0 "[ . 1 . 2]" 1
309 1 28 LEU H 1 44 LEU MD2 . . 4.990 4.303 4.132 4.539 . 0 0 "[ . 1 . 2]" 1
310 1 28 LEU HA 1 28 LEU QD . . 3.180 2.208 2.035 2.344 . 0 0 "[ . 1 . 2]" 1
311 1 28 LEU HA 1 31 TYR HB2 . . 5.500 3.989 3.756 4.242 . 0 0 "[ . 1 . 2]" 1
312 1 28 LEU HA 1 31 TYR HB3 . . 3.890 2.996 2.766 3.195 . 0 0 "[ . 1 . 2]" 1
313 1 28 LEU HA 1 31 TYR QD . . 3.900 3.328 3.101 3.572 . 0 0 "[ . 1 . 2]" 1
314 1 28 LEU HA 1 44 LEU MD1 . . 5.020 4.404 4.215 4.725 . 0 0 "[ . 1 . 2]" 1
315 1 28 LEU HA 1 44 LEU MD2 . . 3.480 3.058 2.820 3.304 . 0 0 "[ . 1 . 2]" 1
316 1 28 LEU HA 1 48 TYR QE . . 4.420 2.312 2.095 2.540 . 0 0 "[ . 1 . 2]" 1
317 1 28 LEU HB2 1 28 LEU HG . . 2.470 2.250 2.186 2.314 . 0 0 "[ . 1 . 2]" 1
318 1 28 LEU HB2 1 28 LEU QD . . 3.240 2.510 2.363 2.658 . 0 0 "[ . 1 . 2]" 1
319 1 28 LEU HB2 1 29 ALA H . . 4.120 2.231 2.007 2.613 . 0 0 "[ . 1 . 2]" 1
320 1 28 LEU HB2 1 29 ALA MB . . 3.960 3.554 3.296 3.755 . 0 0 "[ . 1 . 2]" 1
321 1 28 LEU HB2 1 31 TYR HB3 . . 5.370 5.122 4.893 5.310 . 0 0 "[ . 1 . 2]" 1
322 1 28 LEU HB2 1 48 TYR QE . . 5.260 4.744 4.453 5.057 . 0 0 "[ . 1 . 2]" 1
323 1 28 LEU HB3 1 29 ALA H . . 4.140 3.152 2.990 3.534 . 0 0 "[ . 1 . 2]" 1
324 1 28 LEU HB3 1 48 TYR QE . . 4.230 3.684 3.277 4.152 . 0 0 "[ . 1 . 2]" 1
325 1 28 LEU HG 1 29 ALA H . . 4.950 4.421 4.102 4.708 . 0 0 "[ . 1 . 2]" 1
326 1 28 LEU HG 1 43 PHE HZ . . 4.040 3.908 3.656 4.104 0.064 4 0 "[ . 1 . 2]" 1
327 1 28 LEU HG 1 48 TYR QE . . 5.050 4.540 4.375 4.756 . 0 0 "[ . 1 . 2]" 1
328 1 28 LEU QD 1 31 TYR HB3 . . 4.640 4.172 4.081 4.320 . 0 0 "[ . 1 . 2]" 1
329 1 28 LEU QD 1 31 TYR QD . . 4.090 3.726 3.562 3.843 . 0 0 "[ . 1 . 2]" 1
330 1 28 LEU QD 1 31 TYR QE . . 4.870 4.446 4.218 4.640 . 0 0 "[ . 1 . 2]" 1
331 1 28 LEU QD 1 43 PHE HZ . . 3.620 2.216 2.089 2.368 . 0 0 "[ . 1 . 2]" 1
332 1 28 LEU QD 1 44 LEU MD2 . . 3.100 2.041 1.869 2.162 . 0 0 "[ . 1 . 2]" 1
333 1 28 LEU QD 1 48 TYR QD . . 3.970 3.293 2.973 3.547 . 0 0 "[ . 1 . 2]" 1
334 1 28 LEU QD 1 48 TYR QE . . 3.450 1.938 1.864 2.052 . 0 0 "[ . 1 . 2]" 1
335 1 28 LEU QD 1 43 PHE QD . . 4.600 3.280 3.111 3.447 . 0 0 "[ . 1 . 2]" 1
336 1 28 LEU QD 1 44 LEU HA . . 5.280 4.130 3.935 4.361 . 0 0 "[ . 1 . 2]" 1
337 1 29 ALA H 1 29 ALA MB . . 2.770 2.203 2.156 2.245 . 0 0 "[ . 1 . 2]" 1
338 1 29 ALA MB 1 30 GLY H . . 3.660 2.406 1.919 3.355 . 0 0 "[ . 1 . 2]" 1
339 1 29 ALA MB 1 30 GLY HA2 . . 5.500 3.976 3.803 4.376 . 0 0 "[ . 1 . 2]" 1
340 1 29 ALA MB 1 30 GLY HA3 . . 5.180 4.210 3.969 4.606 . 0 0 "[ . 1 . 2]" 1
341 1 31 TYR H 1 31 TYR HB3 . . 2.850 2.660 2.498 2.880 0.030 20 0 "[ . 1 . 2]" 1
342 1 31 TYR H 1 31 TYR QD . . 4.540 2.085 1.807 2.295 . 0 0 "[ . 1 . 2]" 1
343 1 31 TYR H 1 33 ALA H . . 5.250 5.238 5.077 5.329 0.079 10 0 "[ . 1 . 2]" 1
344 1 31 TYR HA 1 31 TYR HB3 . . 3.060 2.632 2.555 2.708 . 0 0 "[ . 1 . 2]" 1
345 1 31 TYR HA 1 31 TYR QD . . 3.510 3.617 3.610 3.622 0.112 3 0 "[ . 1 . 2]" 1
346 1 31 TYR HA 1 33 ALA MB . . 4.460 4.537 4.380 4.566 0.106 5 0 "[ . 1 . 2]" 1
347 1 31 TYR HA 1 44 LEU MD1 . . 4.450 4.394 4.192 4.534 0.084 19 0 "[ . 1 . 2]" 1
348 1 31 TYR HB2 1 32 PRO QD . . 4.380 4.469 4.451 4.479 0.099 8 0 "[ . 1 . 2]" 1
349 1 31 TYR HB2 1 48 TYR QE . . 4.760 4.836 4.628 4.870 0.110 1 0 "[ . 1 . 2]" 1
350 1 31 TYR HB3 1 44 LEU MD2 . . 5.150 4.065 3.870 4.292 . 0 0 "[ . 1 . 2]" 1
351 1 31 TYR QD 1 32 PRO HA . . 3.420 3.511 3.493 3.519 0.099 10 0 "[ . 1 . 2]" 1
352 1 31 TYR QD 1 32 PRO HB3 . . 4.940 4.526 4.175 4.800 . 0 0 "[ . 1 . 2]" 1
353 1 31 TYR QD 1 32 PRO HG3 . . 5.420 5.482 5.353 5.518 0.098 5 0 "[ . 1 . 2]" 1
354 1 31 TYR QD 1 32 PRO QD . . 3.730 3.471 3.261 3.699 . 0 0 "[ . 1 . 2]" 1
355 1 31 TYR QD 1 33 ALA H . . 5.480 5.093 4.786 5.420 . 0 0 "[ . 1 . 2]" 1
356 1 31 TYR QD 1 44 LEU HB3 . . 4.990 3.630 3.448 3.815 . 0 0 "[ . 1 . 2]" 1
357 1 31 TYR QD 1 44 LEU MD1 . . 3.360 2.136 2.024 2.275 . 0 0 "[ . 1 . 2]" 1
358 1 31 TYR QD 1 44 LEU MD2 . . 3.390 2.056 2.015 2.159 . 0 0 "[ . 1 . 2]" 1
359 1 31 TYR QD 1 48 TYR QD . . 4.560 3.661 3.363 3.815 . 0 0 "[ . 1 . 2]" 1
360 1 31 TYR QD 1 48 TYR QE . . 4.360 3.102 2.888 3.219 . 0 0 "[ . 1 . 2]" 1
361 1 31 TYR QE 1 32 PRO HA . . 4.310 4.343 4.094 4.409 0.099 11 0 "[ . 1 . 2]" 1
362 1 31 TYR QE 1 44 LEU HB2 . . 4.630 4.646 4.389 4.726 0.096 6 0 "[ . 1 . 2]" 1
363 1 31 TYR QE 1 44 LEU HB3 . . 3.700 3.049 2.744 3.227 . 0 0 "[ . 1 . 2]" 1
364 1 31 TYR QE 1 44 LEU MD1 . . 3.200 3.170 2.956 3.294 0.094 18 0 "[ . 1 . 2]" 1
365 1 31 TYR QE 1 44 LEU MD2 . . 3.450 2.824 2.429 3.159 . 0 0 "[ . 1 . 2]" 1
366 1 31 TYR QE 1 48 TYR HA . . 4.800 4.904 4.880 4.918 0.118 12 0 "[ . 1 . 2]" 1
367 1 31 TYR QE 1 48 TYR HB2 . . 5.250 2.770 2.534 3.048 . 0 0 "[ . 1 . 2]" 1
368 1 31 TYR QE 1 50 GLY HA3 . . 4.840 4.838 4.401 4.924 0.084 13 0 "[ . 1 . 2]" 1
369 1 31 TYR QE 1 51 CYS H . . 3.930 3.996 3.719 4.042 0.112 1 0 "[ . 1 . 2]" 1
370 1 31 TYR QE 1 51 CYS HA . . 4.920 4.623 3.885 5.007 0.087 13 0 "[ . 1 . 2]" 1
371 1 32 PRO HA 1 33 ALA MB . . 5.020 4.899 4.825 4.997 . 0 0 "[ . 1 . 2]" 1
372 1 32 PRO HA 1 34 GLY H . . 4.880 3.978 3.741 4.132 . 0 0 "[ . 1 . 2]" 1
373 1 32 PRO HG2 1 33 ALA H . . 4.210 2.817 2.040 3.406 . 0 0 "[ . 1 . 2]" 1
374 1 32 PRO QD 1 33 ALA H . . 4.140 2.598 2.295 2.878 . 0 0 "[ . 1 . 2]" 1
375 1 33 ALA H 1 33 ALA MB . . 2.810 2.319 2.177 2.541 . 0 0 "[ . 1 . 2]" 1
376 1 33 ALA H 1 34 GLY H . . 3.670 2.312 1.786 2.734 . 0 0 "[ . 1 . 2]" 1
377 1 33 ALA HA 1 35 CYS H . . 4.240 4.116 3.849 4.313 0.073 11 0 "[ . 1 . 2]" 1
378 1 33 ALA MB 1 34 GLY H . . 3.350 3.365 3.090 3.433 0.083 4 0 "[ . 1 . 2]" 1
379 1 33 ALA MB 1 35 CYS H . . 5.140 4.812 4.606 4.984 . 0 0 "[ . 1 . 2]" 1
380 1 34 GLY H 1 35 CYS H . . 3.670 2.777 2.452 3.009 . 0 0 "[ . 1 . 2]" 1
381 1 34 GLY H 1 44 LEU MD1 . . 4.510 3.847 3.620 4.470 . 0 0 "[ . 1 . 2]" 1
382 1 34 GLY HA3 1 36 SER H . . 4.540 3.818 3.510 4.566 0.026 1 0 "[ . 1 . 2]" 1
383 1 34 GLY HA3 1 37 ASN H . . 4.470 3.178 2.902 3.728 . 0 0 "[ . 1 . 2]" 1
384 1 34 GLY HA3 1 37 ASN HB2 . . 3.540 2.336 2.213 2.499 . 0 0 "[ . 1 . 2]" 1
385 1 34 GLY HA3 1 37 ASN HB3 . . 3.940 3.632 3.204 4.017 0.077 15 0 "[ . 1 . 2]" 1
386 1 34 GLY HA3 1 44 LEU MD1 . . 3.980 3.275 2.957 3.955 . 0 0 "[ . 1 . 2]" 1
387 1 34 GLY HA2 1 37 ASN HB2 . . 3.890 3.958 3.902 3.972 0.082 2 0 "[ . 1 . 2]" 1
388 1 34 GLY HA2 1 44 LEU MD1 . . 3.290 2.252 2.056 3.124 . 0 0 "[ . 1 . 2]" 1
389 1 35 CYS H 1 35 CYS QB . . 2.900 2.552 2.339 2.781 . 0 0 "[ . 1 . 2]" 1
390 1 35 CYS H 1 36 SER H . . 3.060 2.832 2.545 3.018 . 0 0 "[ . 1 . 2]" 1
391 1 35 CYS H 1 44 LEU HB2 . . 5.200 5.150 4.755 5.286 0.086 4 0 "[ . 1 . 2]" 1
392 1 35 CYS H 1 44 LEU MD1 . . 3.810 3.272 2.945 3.480 . 0 0 "[ . 1 . 2]" 1
393 1 35 CYS HA 1 37 ASN H . . 4.450 4.056 3.678 4.500 0.050 19 0 "[ . 1 . 2]" 1
394 1 35 CYS HA 1 44 LEU MD1 . . 3.280 3.224 2.103 3.383 0.103 16 0 "[ . 1 . 2]" 1
395 1 35 CYS QB 1 36 SER H . . 3.960 2.965 2.586 3.232 . 0 0 "[ . 1 . 2]" 1
396 1 35 CYS QB 1 36 SER HA . . 4.310 4.023 3.909 4.136 . 0 0 "[ . 1 . 2]" 1
397 1 35 CYS QB 1 41 THR MG . . 5.500 3.889 3.328 5.265 . 0 0 "[ . 1 . 2]" 1
398 1 35 CYS QB 1 36 SER QB . . 4.150 3.736 3.155 3.995 . 0 0 "[ . 1 . 2]" 1
399 1 36 SER H 1 36 SER QB . . 3.420 2.313 2.027 2.514 . 0 0 "[ . 1 . 2]" 1
400 1 36 SER HA 1 37 ASN H . . 3.480 3.415 3.213 3.545 0.065 11 0 "[ . 1 . 2]" 1
401 1 36 SER QB 1 37 ASN H . . 3.960 3.411 2.881 3.703 . 0 0 "[ . 1 . 2]" 1
402 1 37 ASN H 1 37 ASN HB2 . . 2.900 2.285 2.114 2.545 . 0 0 "[ . 1 . 2]" 1
403 1 37 ASN H 1 37 ASN HB3 . . 3.390 3.271 2.885 3.450 0.060 18 0 "[ . 1 . 2]" 1
404 1 37 ASN H 1 38 SER H . . 5.360 4.158 3.812 4.661 . 0 0 "[ . 1 . 2]" 1
405 1 37 ASN HA 1 38 SER H . . 2.840 2.349 2.239 2.796 . 0 0 "[ . 1 . 2]" 1
406 1 37 ASN HB2 1 37 ASN HD21 . . 3.460 3.462 2.869 3.545 0.085 3 0 "[ . 1 . 2]" 1
407 1 37 ASN HB2 1 40 CYS H . . 4.270 4.163 3.715 4.343 0.073 8 0 "[ . 1 . 2]" 1
408 1 37 ASN HB2 1 40 CYS HB2 . . 3.120 3.195 3.163 3.219 0.099 8 0 "[ . 1 . 2]" 1
409 1 37 ASN HB3 1 37 ASN HD21 . . 3.200 2.328 2.183 2.574 . 0 0 "[ . 1 . 2]" 1
410 1 37 ASN HB3 1 38 SER H . . 5.170 4.145 2.829 4.418 . 0 0 "[ . 1 . 2]" 1
411 1 37 ASN HB3 1 40 CYS HB2 . . 3.880 2.430 1.929 3.046 . 0 0 "[ . 1 . 2]" 1
412 1 37 ASN HD21 1 39 ASP H . . 4.440 3.375 2.868 4.002 . 0 0 "[ . 1 . 2]" 1
413 1 37 ASN HD22 1 39 ASP H . . 5.360 4.653 3.487 5.114 . 0 0 "[ . 1 . 2]" 1
414 1 37 ASN HD22 1 39 ASP HB3 . . 4.260 3.984 2.779 4.347 0.087 19 0 "[ . 1 . 2]" 1
415 1 38 SER H 1 38 SER HB2 . . 3.680 2.470 2.065 3.607 . 0 0 "[ . 1 . 2]" 1
416 1 38 SER H 1 38 SER HB3 . . 3.300 3.179 2.546 3.701 0.401 1 0 "[ . 1 . 2]" 1
417 1 38 SER H 1 39 ASP H . . 3.540 2.926 2.138 3.085 . 0 0 "[ . 1 . 2]" 1
418 1 38 SER HA 1 38 SER HB2 . . 3.010 2.759 2.399 2.953 . 0 0 "[ . 1 . 2]" 1
419 1 38 SER HA 1 38 SER HB3 . . 2.860 2.670 2.262 3.056 0.196 10 0 "[ . 1 . 2]" 1
420 1 38 SER HA 1 40 CYS H . . 4.300 3.943 3.681 4.299 . 0 0 "[ . 1 . 2]" 1
421 1 38 SER HA 1 41 THR H . . 3.850 3.024 2.817 3.340 . 0 0 "[ . 1 . 2]" 1
422 1 38 SER HA 1 41 THR MG . . 2.940 3.050 3.036 3.061 0.121 16 0 "[ . 1 . 2]" 1
423 1 38 SER HB2 1 39 ASP H . . 5.100 3.474 2.800 4.176 . 0 0 "[ . 1 . 2]" 1
424 1 39 ASP H 1 39 ASP HB2 . . 3.020 2.471 2.139 2.675 . 0 0 "[ . 1 . 2]" 1
425 1 39 ASP H 1 39 ASP HB3 . . 3.090 2.493 2.284 2.806 . 0 0 "[ . 1 . 2]" 1
426 1 39 ASP H 1 40 CYS H . . 2.930 2.719 2.315 2.837 . 0 0 "[ . 1 . 2]" 1
427 1 39 ASP HB2 1 40 CYS H . . 5.500 4.029 3.787 4.222 . 0 0 "[ . 1 . 2]" 1
428 1 39 ASP HB3 1 40 CYS H . . 4.190 2.881 2.703 3.151 . 0 0 "[ . 1 . 2]" 1
429 1 40 CYS H 1 40 CYS HB2 . . 3.020 2.418 2.287 2.599 . 0 0 "[ . 1 . 2]" 1
430 1 40 CYS H 1 40 CYS HB3 . . 4.010 3.623 3.585 3.701 . 0 0 "[ . 1 . 2]" 1
431 1 40 CYS H 1 41 THR H . . 2.920 2.085 2.017 2.227 . 0 0 "[ . 1 . 2]" 1
432 1 40 CYS H 1 41 THR MG . . 5.170 5.254 5.231 5.277 0.107 6 0 "[ . 1 . 2]" 1
433 1 40 CYS H 1 42 ALA H . . 4.700 4.632 4.020 4.783 0.083 1 0 "[ . 1 . 2]" 1
434 1 40 CYS HA 1 43 PHE H . . 4.590 3.759 3.460 4.460 . 0 0 "[ . 1 . 2]" 1
435 1 40 CYS HA 1 43 PHE HB2 . . 4.410 3.950 3.461 4.485 0.075 1 0 "[ . 1 . 2]" 1
436 1 40 CYS HA 1 43 PHE HB3 . . 3.440 2.924 2.615 3.375 . 0 0 "[ . 1 . 2]" 1
437 1 40 CYS HA 1 44 LEU H . . 4.700 4.068 3.838 4.341 . 0 0 "[ . 1 . 2]" 1
438 1 40 CYS HA 1 44 LEU HG . . 5.050 3.957 3.559 4.185 . 0 0 "[ . 1 . 2]" 1
439 1 40 CYS HA 1 44 LEU MD1 . . 5.020 4.415 4.150 4.594 . 0 0 "[ . 1 . 2]" 1
440 1 40 CYS HB2 1 41 THR H . . 3.930 3.233 2.539 3.769 . 0 0 "[ . 1 . 2]" 1
441 1 40 CYS HB2 1 44 LEU HG . . 4.240 4.173 3.796 4.306 0.066 10 0 "[ . 1 . 2]" 1
442 1 40 CYS HB2 1 44 LEU MD1 . . 3.770 3.258 2.856 3.522 . 0 0 "[ . 1 . 2]" 1
443 1 40 CYS HB3 1 41 THR H . . 4.700 3.950 3.578 4.325 . 0 0 "[ . 1 . 2]" 1
444 1 40 CYS HB3 1 41 THR HA . . 4.400 4.383 3.824 4.478 0.078 5 0 "[ . 1 . 2]" 1
445 1 40 CYS HB3 1 44 LEU HG . . 3.340 2.667 2.472 2.839 . 0 0 "[ . 1 . 2]" 1
446 1 40 CYS HB3 1 44 LEU MD1 . . 3.070 2.507 2.211 2.784 . 0 0 "[ . 1 . 2]" 1
447 1 40 CYS HB3 1 44 LEU MD2 . . 4.010 3.556 3.259 3.752 . 0 0 "[ . 1 . 2]" 1
448 1 41 THR H 1 41 THR HB . . 3.390 2.317 2.114 2.463 . 0 0 "[ . 1 . 2]" 1
449 1 41 THR H 1 41 THR MG . . 3.580 3.650 3.577 3.676 0.096 4 0 "[ . 1 . 2]" 1
450 1 41 THR H 1 42 ALA H . . 3.840 3.098 2.756 3.458 . 0 0 "[ . 1 . 2]" 1
451 1 41 THR H 1 44 LEU MD1 . . 5.110 4.303 3.720 4.805 . 0 0 "[ . 1 . 2]" 1
452 1 41 THR HA 1 41 THR MG . . 3.090 2.630 2.550 2.770 . 0 0 "[ . 1 . 2]" 1
453 1 41 THR HA 1 44 LEU HB2 . . 3.380 2.885 2.382 3.320 . 0 0 "[ . 1 . 2]" 1
454 1 41 THR HA 1 44 LEU HG . . 4.720 4.006 3.549 4.408 . 0 0 "[ . 1 . 2]" 1
455 1 41 THR HA 1 44 LEU MD1 . . 3.730 3.093 2.697 3.562 . 0 0 "[ . 1 . 2]" 1
456 1 41 THR HA 1 45 SER H . . 4.810 3.821 3.429 4.041 . 0 0 "[ . 1 . 2]" 1
457 1 41 THR HB 1 42 ALA H . . 3.090 2.618 2.360 2.868 . 0 0 "[ . 1 . 2]" 1
458 1 41 THR HB 1 42 ALA MB . . 4.280 4.045 3.730 4.361 0.081 12 0 "[ . 1 . 2]" 1
459 1 41 THR MG 1 42 ALA H . . 3.900 3.234 2.935 3.605 . 0 0 "[ . 1 . 2]" 1
460 1 41 THR MG 1 42 ALA HA . . 4.330 3.277 3.111 3.560 . 0 0 "[ . 1 . 2]" 1
461 1 41 THR MG 1 43 PHE H . . 5.070 5.006 4.808 5.153 0.083 5 0 "[ . 1 . 2]" 1
462 1 41 THR MG 1 45 SER H . . 5.450 4.137 3.961 4.361 . 0 0 "[ . 1 . 2]" 1
463 1 41 THR MG 1 45 SER HB2 . . 4.360 3.605 3.138 4.166 . 0 0 "[ . 1 . 2]" 1
464 1 41 THR MG 1 45 SER HB3 . . 4.560 4.598 4.275 4.671 0.111 3 0 "[ . 1 . 2]" 1
465 1 42 ALA H 1 42 ALA MB . . 2.780 2.272 2.231 2.345 . 0 0 "[ . 1 . 2]" 1
466 1 42 ALA HA 1 45 SER H . . 3.970 3.446 3.138 3.801 . 0 0 "[ . 1 . 2]" 1
467 1 42 ALA HA 1 45 SER HB2 . . 3.320 2.644 2.028 3.370 0.050 7 0 "[ . 1 . 2]" 1
468 1 42 ALA HA 1 45 SER HB3 . . 3.330 3.066 2.451 3.417 0.087 14 0 "[ . 1 . 2]" 1
469 1 42 ALA MB 1 43 PHE H . . 3.220 2.655 2.432 2.903 . 0 0 "[ . 1 . 2]" 1
470 1 42 ALA MB 1 43 PHE HA . . 4.020 4.032 3.903 4.117 0.097 9 0 "[ . 1 . 2]" 1
471 1 42 ALA MB 1 45 SER HB2 . . 4.490 4.225 3.544 4.887 0.397 7 0 "[ . 1 . 2]" 1
472 1 42 ALA MB 1 46 GLN HE21 . . 5.210 3.912 2.692 5.306 0.096 12 0 "[ . 1 . 2]" 1
473 1 42 ALA MB 1 46 GLN HE22 . . 4.740 4.320 2.357 5.302 0.562 13 6 "[ .* ** +-.* 2]" 1
474 1 43 PHE H 1 43 PHE HB2 . . 3.190 2.615 2.517 2.867 . 0 0 "[ . 1 . 2]" 1
475 1 43 PHE H 1 43 PHE HB3 . . 2.920 2.380 2.153 2.493 . 0 0 "[ . 1 . 2]" 1
476 1 43 PHE H 1 44 LEU H . . 3.060 2.890 2.566 3.056 . 0 0 "[ . 1 . 2]" 1
477 1 43 PHE HA 1 46 GLN HB2 . . 3.880 3.220 2.854 3.793 . 0 0 "[ . 1 . 2]" 1
478 1 43 PHE HA 1 47 CYS H . . 4.200 4.048 3.806 4.231 0.031 18 0 "[ . 1 . 2]" 1
479 1 43 PHE HB2 1 44 LEU H . . 4.230 3.846 3.751 3.965 . 0 0 "[ . 1 . 2]" 1
480 1 43 PHE HB3 1 44 LEU H . . 3.130 2.391 2.270 2.604 . 0 0 "[ . 1 . 2]" 1
481 1 43 PHE HB3 1 44 LEU HA . . 4.340 4.415 4.400 4.429 0.089 4 0 "[ . 1 . 2]" 1
482 1 43 PHE QD 1 44 LEU HG . . 4.670 2.407 2.146 3.085 . 0 0 "[ . 1 . 2]" 1
483 1 43 PHE QD 1 44 LEU MD2 . . 4.850 2.073 1.969 2.141 . 0 0 "[ . 1 . 2]" 1
484 1 43 PHE HZ 1 44 LEU MD2 . . 4.210 4.309 4.290 4.330 0.120 5 0 "[ . 1 . 2]" 1
485 1 44 LEU H 1 44 LEU HB2 . . 2.760 2.557 2.428 2.694 . 0 0 "[ . 1 . 2]" 1
486 1 44 LEU H 1 44 LEU HB3 . . 3.510 3.575 3.548 3.590 0.080 1 0 "[ . 1 . 2]" 1
487 1 44 LEU H 1 44 LEU HG . . 2.710 2.132 1.988 2.362 . 0 0 "[ . 1 . 2]" 1
488 1 44 LEU H 1 44 LEU MD1 . . 4.010 3.490 3.367 3.631 . 0 0 "[ . 1 . 2]" 1
489 1 44 LEU H 1 44 LEU MD2 . . 4.210 3.240 3.094 3.412 . 0 0 "[ . 1 . 2]" 1
490 1 44 LEU H 1 45 SER H . . 3.220 2.884 2.743 2.980 . 0 0 "[ . 1 . 2]" 1
491 1 44 LEU HA 1 44 LEU HB3 . . 2.910 2.477 2.427 2.527 . 0 0 "[ . 1 . 2]" 1
492 1 44 LEU HA 1 44 LEU HG . . 3.550 3.114 3.018 3.238 . 0 0 "[ . 1 . 2]" 1
493 1 44 LEU HA 1 44 LEU MD1 . . 4.370 3.874 3.831 3.929 . 0 0 "[ . 1 . 2]" 1
494 1 44 LEU HA 1 44 LEU MD2 . . 2.790 2.045 1.991 2.143 . 0 0 "[ . 1 . 2]" 1
495 1 44 LEU HA 1 47 CYS H . . 4.690 3.021 2.779 3.363 . 0 0 "[ . 1 . 2]" 1
496 1 44 LEU HA 1 47 CYS QB . . 5.500 2.663 2.093 3.126 . 0 0 "[ . 1 . 2]" 1
497 1 44 LEU HA 1 48 TYR H . . 4.120 3.126 2.769 3.478 . 0 0 "[ . 1 . 2]" 1
498 1 44 LEU HA 1 48 TYR QD . . 3.210 2.726 2.414 3.006 . 0 0 "[ . 1 . 2]" 1
499 1 44 LEU HA 1 48 TYR QE . . 4.750 4.530 4.202 4.812 0.062 13 0 "[ . 1 . 2]" 1
500 1 44 LEU HB2 1 44 LEU MD1 . . 2.810 2.273 2.231 2.341 . 0 0 "[ . 1 . 2]" 1
501 1 44 LEU HB2 1 45 SER H . . 3.310 2.862 2.778 2.967 . 0 0 "[ . 1 . 2]" 1
502 1 44 LEU HB3 1 44 LEU MD1 . . 3.310 2.358 2.279 2.411 . 0 0 "[ . 1 . 2]" 1
503 1 44 LEU HB3 1 44 LEU MD2 . . 3.200 2.508 2.426 2.581 . 0 0 "[ . 1 . 2]" 1
504 1 44 LEU HB3 1 45 SER H . . 3.730 3.797 3.744 3.813 0.083 6 0 "[ . 1 . 2]" 1
505 1 44 LEU HB3 1 48 TYR HB2 . . 4.020 2.987 2.699 3.254 . 0 0 "[ . 1 . 2]" 1
506 1 44 LEU HG 1 45 SER H . . 4.640 4.490 4.366 4.616 . 0 0 "[ . 1 . 2]" 1
507 1 44 LEU MD2 1 48 TYR HB2 . . 3.870 3.746 3.497 3.955 0.085 18 0 "[ . 1 . 2]" 1
508 1 44 LEU MD2 1 48 TYR QD . . 3.660 2.109 2.018 2.300 . 0 0 "[ . 1 . 2]" 1
509 1 44 LEU MD2 1 48 TYR QE . . 4.260 2.209 2.027 2.392 . 0 0 "[ . 1 . 2]" 1
510 1 45 SER H 1 45 SER HB2 . . 3.300 2.220 2.038 2.405 . 0 0 "[ . 1 . 2]" 1
511 1 45 SER H 1 45 SER HB3 . . 3.280 2.953 2.503 3.369 0.089 10 0 "[ . 1 . 2]" 1
512 1 45 SER H 1 46 GLN H . . 3.160 2.826 2.695 3.030 . 0 0 "[ . 1 . 2]" 1
513 1 45 SER HA 1 49 GLY H . . 3.570 3.316 2.885 3.638 0.068 3 0 "[ . 1 . 2]" 1
514 1 45 SER HA 1 50 GLY H . . 3.040 3.003 2.653 3.113 0.073 14 0 "[ . 1 . 2]" 1
515 1 45 SER HA 1 50 GLY HA3 . . 3.800 3.111 2.584 3.758 . 0 0 "[ . 1 . 2]" 1
516 1 45 SER HA 1 50 GLY HA2 . . 5.500 2.744 2.113 3.622 . 0 0 "[ . 1 . 2]" 1
517 1 45 SER HB2 1 46 GLN H . . 3.670 3.404 2.678 3.773 0.103 17 0 "[ . 1 . 2]" 1
518 1 45 SER HB3 1 46 GLN H . . 3.690 2.939 2.256 3.760 0.070 3 0 "[ . 1 . 2]" 1
519 1 46 GLN H 1 46 GLN HB2 . . 2.950 2.394 2.140 2.803 . 0 0 "[ . 1 . 2]" 1
520 1 46 GLN H 1 46 GLN HG2 . . 3.750 3.610 2.385 4.223 0.473 19 0 "[ . 1 . 2]" 1
521 1 46 GLN H 1 46 GLN HG3 . . 4.700 3.022 2.343 4.161 . 0 0 "[ . 1 . 2]" 1
522 1 46 GLN H 1 47 CYS H . . 3.260 2.646 2.306 2.910 . 0 0 "[ . 1 . 2]" 1
523 1 46 GLN HA 1 46 GLN HG2 . . 3.850 2.777 2.229 3.697 . 0 0 "[ . 1 . 2]" 1
524 1 46 GLN HA 1 46 GLN HG3 . . 3.730 2.912 2.214 3.842 0.112 10 0 "[ . 1 . 2]" 1
525 1 46 GLN HB2 1 47 CYS H . . 2.820 2.584 2.172 2.888 0.068 6 0 "[ . 1 . 2]" 1
526 1 46 GLN HB3 1 46 GLN HG2 . . 3.020 2.528 2.307 3.042 0.022 10 0 "[ . 1 . 2]" 1
527 1 46 GLN HB3 1 47 CYS H . . 3.500 3.400 2.838 3.578 0.078 11 0 "[ . 1 . 2]" 1
528 1 46 GLN HB3 1 47 CYS HA . . 4.870 4.145 3.758 4.380 . 0 0 "[ . 1 . 2]" 1
529 1 47 CYS H 1 48 TYR H . . 3.040 2.830 2.539 3.077 0.037 1 0 "[ . 1 . 2]" 1
530 1 47 CYS H 1 48 TYR QD . . 4.900 4.669 4.299 4.938 0.038 13 0 "[ . 1 . 2]" 1
531 1 47 CYS H 1 49 GLY H . . 5.100 4.141 3.797 4.931 . 0 0 "[ . 1 . 2]" 1
532 1 47 CYS QB 1 48 TYR H . . 3.870 2.953 2.326 3.429 . 0 0 "[ . 1 . 2]" 1
533 1 47 CYS QB 1 48 TYR QD . . 3.510 2.753 2.373 3.014 . 0 0 "[ . 1 . 2]" 1
534 1 47 CYS QB 1 48 TYR QE . . 3.950 3.906 3.817 3.960 0.010 10 0 "[ . 1 . 2]" 1
535 1 48 TYR H 1 48 TYR HB2 . . 3.220 2.509 2.310 2.666 . 0 0 "[ . 1 . 2]" 1
536 1 48 TYR H 1 48 TYR QD . . 3.650 3.187 2.610 3.591 . 0 0 "[ . 1 . 2]" 1
537 1 48 TYR H 1 49 GLY H . . 2.880 2.052 1.760 2.671 . 0 0 "[ . 1 . 2]" 1
538 1 48 TYR H 1 50 GLY H . . 4.660 3.410 3.018 3.940 . 0 0 "[ . 1 . 2]" 1
539 1 48 TYR HA 1 48 TYR HB3 . . 3.000 2.512 2.419 2.581 . 0 0 "[ . 1 . 2]" 1
540 1 48 TYR HA 1 48 TYR QD . . 3.460 2.701 2.336 2.960 . 0 0 "[ . 1 . 2]" 1
541 1 48 TYR HA 1 48 TYR QE . . 5.040 4.507 4.235 4.686 . 0 0 "[ . 1 . 2]" 1
542 1 48 TYR HB2 1 49 GLY H . . 4.370 2.924 1.975 3.366 . 0 0 "[ . 1 . 2]" 1
543 1 48 TYR HB2 1 50 GLY H . . 4.030 2.551 2.140 2.817 . 0 0 "[ . 1 . 2]" 1
544 1 48 TYR HB3 1 49 GLY H . . 3.790 3.605 2.508 3.867 0.077 8 0 "[ . 1 . 2]" 1
545 1 48 TYR HB3 1 50 GLY H . . 5.240 3.110 2.566 3.701 . 0 0 "[ . 1 . 2]" 1
546 1 49 GLY H 1 49 GLY HA2 . . 2.870 2.965 2.820 2.999 0.129 14 0 "[ . 1 . 2]" 1
547 1 49 GLY H 1 50 GLY H . . 3.290 2.166 1.591 2.596 . 0 0 "[ . 1 . 2]" 1
548 1 50 GLY HA3 1 51 CYS H . . 3.020 2.347 2.066 2.798 . 0 0 "[ . 1 . 2]" 1
549 1 51 CYS H 1 51 CYS HA . . 2.800 2.446 2.199 2.857 0.057 5 0 "[ . 1 . 2]" 1
550 1 51 CYS H 1 51 CYS HB3 . . 3.900 3.408 2.196 4.168 0.268 18 0 "[ . 1 . 2]" 1
551 1 51 CYS HA 1 51 CYS HB2 . . 2.900 2.779 2.374 3.043 0.143 1 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 15
_Distance_constraint_stats_list.Viol_count 40
_Distance_constraint_stats_list.Viol_total 22.456
_Distance_constraint_stats_list.Viol_max 0.087
_Distance_constraint_stats_list.Viol_rms 0.0121
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.0281
_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 3 CYS 0.332 0.087 16 0 "[ . 1 . 2]"
1 6 CYS 0.209 0.058 10 0 "[ . 1 . 2]"
1 13 CYS 0.178 0.040 15 0 "[ . 1 . 2]"
1 16 CYS 0.209 0.058 10 0 "[ . 1 . 2]"
1 24 CYS 0.332 0.087 16 0 "[ . 1 . 2]"
1 27 CYS 0.214 0.073 7 0 "[ . 1 . 2]"
1 35 CYS 0.189 0.060 14 0 "[ . 1 . 2]"
1 40 CYS 0.214 0.073 7 0 "[ . 1 . 2]"
1 47 CYS 0.178 0.040 15 0 "[ . 1 . 2]"
1 51 CYS 0.189 0.060 14 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 3 CYS CB 1 24 CYS SG . 3.000 3.100 3.021 2.959 3.101 0.041 16 0 "[ . 1 . 2]" 2
2 1 3 CYS SG 1 24 CYS CB . 3.000 3.100 3.012 2.913 3.065 0.087 16 0 "[ . 1 . 2]" 2
3 1 3 CYS SG 1 24 CYS SG . . 2.100 2.031 2.020 2.038 . 0 0 "[ . 1 . 2]" 2
4 1 6 CYS CB 1 16 CYS SG . 3.000 3.100 3.021 2.942 3.102 0.058 10 0 "[ . 1 . 2]" 2
5 1 6 CYS SG 1 16 CYS CB . 3.000 3.100 3.033 2.968 3.074 0.032 11 0 "[ . 1 . 2]" 2
6 1 6 CYS SG 1 16 CYS SG . . 2.100 2.029 2.018 2.044 . 0 0 "[ . 1 . 2]" 2
7 1 13 CYS CB 1 47 CYS SG . 3.000 3.100 3.036 2.960 3.132 0.040 15 0 "[ . 1 . 2]" 2
8 1 13 CYS SG 1 47 CYS CB . 3.000 3.100 3.051 3.007 3.107 0.007 3 0 "[ . 1 . 2]" 2
9 1 13 CYS SG 1 47 CYS SG . . 2.100 2.032 2.022 2.041 . 0 0 "[ . 1 . 2]" 2
10 1 27 CYS CB 1 40 CYS SG . 3.000 3.100 3.067 3.022 3.126 0.026 17 0 "[ . 1 . 2]" 2
11 1 27 CYS SG 1 40 CYS CB . 3.000 3.100 3.032 2.927 3.100 0.073 7 0 "[ . 1 . 2]" 2
12 1 27 CYS SG 1 40 CYS SG . . 2.100 2.022 2.007 2.046 . 0 0 "[ . 1 . 2]" 2
13 1 35 CYS CB 1 51 CYS SG . 3.000 3.100 3.074 3.008 3.160 0.060 14 0 "[ . 1 . 2]" 2
14 1 35 CYS SG 1 51 CYS CB . 3.000 3.100 3.071 3.013 3.135 0.035 14 0 "[ . 1 . 2]" 2
15 1 35 CYS SG 1 51 CYS SG . . 2.100 2.034 2.014 2.051 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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