NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637849 |
5zfo   |
36171 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5zfo
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 582
_Distance_constraint_stats_list.Viol_count 307
_Distance_constraint_stats_list.Viol_total 39.291
_Distance_constraint_stats_list.Viol_max 0.073
_Distance_constraint_stats_list.Viol_rms 0.0035
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0006
_Distance_constraint_stats_list.Viol_average_violations_only 0.0116
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 3 LEU 0.064 0.017 1 0 "[ . 1 ]"
1 4 CYS 0.022 0.005 10 0 "[ . 1 ]"
1 5 THR 0.033 0.011 9 0 "[ . 1 ]"
1 6 ASN 0.185 0.014 4 0 "[ . 1 ]"
1 7 CYS 0.131 0.012 7 0 "[ . 1 ]"
1 8 CYS 0.005 0.005 5 0 "[ . 1 ]"
1 9 ALA 0.145 0.016 11 0 "[ . 1 ]"
1 10 GLY 0.006 0.002 4 0 "[ . 1 ]"
1 11 ARG 0.071 0.017 9 0 "[ . 1 ]"
1 12 LYS 0.079 0.015 7 0 "[ . 1 ]"
1 13 GLY 0.032 0.011 11 0 "[ . 1 ]"
1 14 CYS 0.190 0.073 8 0 "[ . 1 ]"
1 15 ASN 0.470 0.043 10 0 "[ . 1 ]"
1 16 TYR 0.235 0.033 3 0 "[ . 1 ]"
1 17 TYR 0.843 0.054 9 0 "[ . 1 ]"
1 18 SER 0.297 0.030 4 0 "[ . 1 ]"
1 19 ALA 0.005 0.003 3 0 "[ . 1 ]"
1 20 ASP 0.015 0.004 3 0 "[ . 1 ]"
1 21 GLY 0.005 0.003 3 0 "[ . 1 ]"
1 22 THR 0.404 0.054 9 0 "[ . 1 ]"
1 23 PHE 0.001 0.001 11 0 "[ . 1 ]"
1 24 ILE 0.300 0.031 10 0 "[ . 1 ]"
1 25 CYS 0.009 0.004 8 0 "[ . 1 ]"
1 26 GLU 0.268 0.014 7 0 "[ . 1 ]"
1 27 GLY 0.028 0.017 8 0 "[ . 1 ]"
1 28 GLU 0.095 0.017 8 0 "[ . 1 ]"
1 29 SER 0.013 0.008 7 0 "[ . 1 ]"
1 30 ASP 0.050 0.015 7 0 "[ . 1 ]"
1 31 PRO 0.032 0.012 7 0 "[ . 1 ]"
1 32 ASN 0.000 0.000 . 0 "[ . 1 ]"
1 33 ASN 0.005 0.005 9 0 "[ . 1 ]"
1 34 PRO 0.028 0.010 6 0 "[ . 1 ]"
1 35 LYS 0.005 0.004 4 0 "[ . 1 ]"
1 36 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 37 CYS 0.158 0.029 2 0 "[ . 1 ]"
1 38 PRO 0.093 0.029 2 0 "[ . 1 ]"
1 39 ARG 0.111 0.032 5 0 "[ . 1 ]"
1 40 ASN 0.074 0.032 5 0 "[ . 1 ]"
1 41 CYS 0.000 0.000 . 0 "[ . 1 ]"
1 42 ASP 0.000 0.000 . 0 "[ . 1 ]"
1 43 PRO 0.000 0.000 . 0 "[ . 1 ]"
1 44 ASN 0.219 0.031 10 0 "[ . 1 ]"
1 45 ILE 0.453 0.033 3 0 "[ . 1 ]"
1 46 ALA 0.270 0.030 4 0 "[ . 1 ]"
1 47 TYR 0.383 0.038 10 0 "[ . 1 ]"
1 48 SER 0.536 0.041 9 0 "[ . 1 ]"
1 49 LEU 0.328 0.041 9 0 "[ . 1 ]"
1 50 CYS 0.390 0.073 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 11 ARG HA 1 11 ARG HG2 . . 2.780 2.658 2.527 2.740 . 0 0 "[ . 1 ]" 1
2 1 2 ARG HA 1 3 LEU HB3 . . 5.500 5.059 4.947 5.275 . 0 0 "[ . 1 ]" 1
3 1 11 ARG HA 1 12 LYS HB2 . . 4.770 4.475 4.432 4.514 . 0 0 "[ . 1 ]" 1
4 1 39 ARG HA 1 39 ARG HB3 . . 2.920 2.614 2.530 2.760 . 0 0 "[ . 1 ]" 1
5 1 3 LEU HA 1 3 LEU HG . . 2.710 2.456 2.409 2.546 . 0 0 "[ . 1 ]" 1
6 1 3 LEU HA 1 3 LEU MD2 . . 2.760 2.570 2.380 2.691 . 0 0 "[ . 1 ]" 1
7 1 3 LEU HA 1 3 LEU HB3 . . 3.010 2.961 2.950 2.969 . 0 0 "[ . 1 ]" 1
8 1 10 GLY HA3 1 16 TYR QE . . 4.340 2.826 2.574 3.181 . 0 0 "[ . 1 ]" 1
9 1 10 GLY HA2 1 16 TYR QE . . 4.340 3.880 3.560 4.339 . 0 0 "[ . 1 ]" 1
10 1 9 ALA MB 1 37 CYS HB2 . . 3.680 3.046 2.518 3.479 . 0 0 "[ . 1 ]" 1
11 1 9 ALA MB 1 37 CYS HB3 . . 3.580 2.502 2.431 2.715 . 0 0 "[ . 1 ]" 1
12 1 5 THR HA 1 9 ALA MB . . 5.490 5.023 4.532 5.284 . 0 0 "[ . 1 ]" 1
13 1 9 ALA HA 1 37 CYS HB3 . . 4.140 3.723 3.383 4.129 . 0 0 "[ . 1 ]" 1
14 1 8 CYS HB3 1 37 CYS HB3 . . 4.340 2.726 2.449 2.835 . 0 0 "[ . 1 ]" 1
15 1 8 CYS HB3 1 37 CYS HB2 . . 4.350 4.257 3.931 4.355 0.005 5 0 "[ . 1 ]" 1
16 1 8 CYS HB3 1 9 ALA MB . . 4.970 3.428 3.295 3.523 . 0 0 "[ . 1 ]" 1
17 1 5 THR MG 1 7 CYS HA . . 4.850 4.660 4.458 4.855 0.005 8 0 "[ . 1 ]" 1
18 1 7 CYS HA 1 45 ILE MD . . 4.160 4.136 4.009 4.165 0.005 2 0 "[ . 1 ]" 1
19 1 7 CYS HA 1 16 TYR QD . . 4.670 2.642 2.552 2.757 . 0 0 "[ . 1 ]" 1
20 1 7 CYS HA 1 16 TYR QE . . 4.790 3.458 3.354 3.556 . 0 0 "[ . 1 ]" 1
21 1 6 ASN HA 1 7 CYS HA . . 4.550 4.316 4.306 4.333 . 0 0 "[ . 1 ]" 1
22 1 5 THR MG 1 6 ASN HA . . 4.160 3.839 3.750 3.898 . 0 0 "[ . 1 ]" 1
23 1 6 ASN HA 1 45 ILE MD . . 2.920 1.970 1.925 2.022 . 0 0 "[ . 1 ]" 1
24 1 6 ASN HA 1 45 ILE HB . . 4.200 3.968 3.827 4.114 . 0 0 "[ . 1 ]" 1
25 1 6 ASN HA 1 45 ILE HG13 . . 4.770 4.779 4.774 4.784 0.014 4 0 "[ . 1 ]" 1
26 1 6 ASN HA 1 9 ALA MB . . 5.220 5.157 4.877 5.230 0.010 6 0 "[ . 1 ]" 1
27 1 6 ASN HA 1 45 ILE MG . . 4.570 4.397 4.292 4.522 . 0 0 "[ . 1 ]" 1
28 1 6 ASN HA 1 42 ASP HA . . 5.300 5.094 5.015 5.183 . 0 0 "[ . 1 ]" 1
29 1 3 LEU MD2 1 5 THR HB . . 3.760 2.619 2.510 2.699 . 0 0 "[ . 1 ]" 1
30 1 5 THR HB 1 16 TYR QE . . 5.400 3.916 3.865 4.035 . 0 0 "[ . 1 ]" 1
31 1 5 THR HA 1 5 THR HB . . 2.700 2.471 2.435 2.501 . 0 0 "[ . 1 ]" 1
32 1 3 LEU MD2 1 5 THR HA . . 4.720 4.238 4.182 4.311 . 0 0 "[ . 1 ]" 1
33 1 5 THR HA 1 5 THR MG . . 3.330 3.202 3.200 3.204 . 0 0 "[ . 1 ]" 1
34 1 5 THR MG 1 45 ILE MD . . 3.810 3.672 3.499 3.804 . 0 0 "[ . 1 ]" 1
35 1 3 LEU MD2 1 5 THR MG . . 3.780 2.059 1.794 2.389 . 0 0 "[ . 1 ]" 1
36 1 3 LEU HB3 1 5 THR MG . . 3.520 3.339 3.262 3.422 . 0 0 "[ . 1 ]" 1
37 1 5 THR MG 1 45 ILE HB . . 4.650 3.390 3.183 3.594 . 0 0 "[ . 1 ]" 1
38 1 5 THR MG 1 16 TYR HB3 . . 4.800 3.886 3.502 4.175 . 0 0 "[ . 1 ]" 1
39 1 3 LEU HA 1 5 THR MG . . 5.150 4.940 4.798 5.103 . 0 0 "[ . 1 ]" 1
40 1 5 THR MG 1 16 TYR QD . . 3.820 2.227 2.087 2.366 . 0 0 "[ . 1 ]" 1
41 1 5 THR MG 1 16 TYR QE . . 3.670 1.924 1.886 1.943 . 0 0 "[ . 1 ]" 1
42 1 4 CYS HA 1 5 THR HA . . 5.130 4.352 4.348 4.355 . 0 0 "[ . 1 ]" 1
43 1 4 CYS HA 1 5 THR HB . . 5.250 4.688 4.643 4.749 . 0 0 "[ . 1 ]" 1
44 1 3 LEU HB3 1 4 CYS HA . . 4.500 4.452 4.429 4.469 . 0 0 "[ . 1 ]" 1
45 1 3 LEU MD2 1 4 CYS HA . . 4.320 3.543 3.513 3.604 . 0 0 "[ . 1 ]" 1
46 1 4 CYS HA 1 5 THR MG . . 4.540 3.903 3.792 3.988 . 0 0 "[ . 1 ]" 1
47 1 3 LEU HB3 1 3 LEU MD2 . . 2.830 2.248 2.198 2.335 . 0 0 "[ . 1 ]" 1
48 1 3 LEU MD2 1 47 TYR HB3 . . 5.210 5.155 5.019 5.210 . 0 0 "[ . 1 ]" 1
49 1 3 LEU MD2 1 47 TYR HA . . 3.970 3.753 3.615 3.853 . 0 0 "[ . 1 ]" 1
50 1 3 LEU MD2 1 16 TYR QE . . 4.220 3.924 3.766 4.218 . 0 0 "[ . 1 ]" 1
51 1 3 LEU MD1 1 5 THR MG . . 5.500 2.780 2.679 2.901 . 0 0 "[ . 1 ]" 1
52 1 3 LEU HB3 1 3 LEU MD1 . . 2.800 2.450 2.375 2.498 . 0 0 "[ . 1 ]" 1
53 1 3 LEU MD1 1 5 THR HB . . 4.800 4.372 4.146 4.551 . 0 0 "[ . 1 ]" 1
54 1 3 LEU MD1 1 16 TYR QE . . 3.860 3.853 3.810 3.863 0.003 6 0 "[ . 1 ]" 1
55 1 3 LEU HA 1 4 CYS HA . . 4.670 4.390 4.389 4.392 . 0 0 "[ . 1 ]" 1
56 1 5 THR MG 1 10 GLY HA3 . . 4.780 4.688 4.479 4.782 0.002 4 0 "[ . 1 ]" 1
57 1 5 THR MG 1 10 GLY HA2 . . 4.780 4.370 4.066 4.602 . 0 0 "[ . 1 ]" 1
58 1 11 ARG HG2 1 31 PRO HA . . 5.500 5.427 5.192 5.512 0.012 7 0 "[ . 1 ]" 1
59 1 11 ARG HG2 1 14 CYS HB2 . . 5.500 5.401 4.985 5.517 0.017 9 0 "[ . 1 ]" 1
60 1 12 LYS HB3 1 13 GLY HA2 . . 5.500 5.463 5.210 5.511 0.011 11 0 "[ . 1 ]" 1
61 1 12 LYS HB3 1 13 GLY HA3 . . 5.500 4.693 4.641 4.751 . 0 0 "[ . 1 ]" 1
62 1 14 CYS HB2 1 16 TYR QE . . 4.120 2.912 2.747 3.215 . 0 0 "[ . 1 ]" 1
63 1 14 CYS HA 1 16 TYR QE . . 5.480 5.166 4.703 5.380 . 0 0 "[ . 1 ]" 1
64 1 14 CYS HA 1 50 CYS H . . 5.140 5.102 4.938 5.213 0.073 8 0 "[ . 1 ]" 1
65 1 14 CYS HB3 1 16 TYR QE . . 4.420 3.389 2.935 3.830 . 0 0 "[ . 1 ]" 1
66 1 14 CYS HB3 1 48 SER HB2 . . 4.800 3.099 2.820 3.209 . 0 0 "[ . 1 ]" 1
67 1 15 ASN HB3 1 26 GLU HA . . 5.250 5.255 5.252 5.259 0.009 10 0 "[ . 1 ]" 1
68 1 15 ASN HB3 1 49 LEU HG . . 5.450 4.869 4.363 5.203 . 0 0 "[ . 1 ]" 1
69 1 15 ASN HB3 1 49 LEU MD2 . . 5.210 3.442 3.073 3.727 . 0 0 "[ . 1 ]" 1
70 1 15 ASN HA 1 49 LEU HB2 . . 5.500 5.246 4.921 5.436 . 0 0 "[ . 1 ]" 1
71 1 15 ASN HA 1 49 LEU MD2 . . 5.440 5.101 4.838 5.300 . 0 0 "[ . 1 ]" 1
72 1 15 ASN HA 1 26 GLU HA . . 3.020 2.493 2.408 2.632 . 0 0 "[ . 1 ]" 1
73 1 15 ASN HA 1 16 TYR QD . . 3.880 3.113 2.985 3.291 . 0 0 "[ . 1 ]" 1
74 1 15 ASN HA 1 15 ASN HD22 . . 3.880 3.713 3.649 3.839 . 0 0 "[ . 1 ]" 1
75 1 14 CYS H 1 15 ASN HA . . 5.270 4.719 4.589 5.054 . 0 0 "[ . 1 ]" 1
76 1 15 ASN HB3 1 50 CYS H . . 5.500 5.522 5.511 5.543 0.043 10 0 "[ . 1 ]" 1
77 1 16 TYR HA 1 24 ILE HG12 . . 5.290 5.107 5.053 5.189 . 0 0 "[ . 1 ]" 1
78 1 16 TYR HA 1 45 ILE MG . . 3.900 3.036 2.984 3.106 . 0 0 "[ . 1 ]" 1
79 1 16 TYR HA 1 45 ILE HG12 . . 4.400 4.182 4.052 4.303 . 0 0 "[ . 1 ]" 1
80 1 16 TYR HA 1 45 ILE HG13 . . 5.500 5.519 5.514 5.533 0.033 3 0 "[ . 1 ]" 1
81 1 16 TYR HA 1 16 TYR QD . . 3.530 3.070 2.998 3.122 . 0 0 "[ . 1 ]" 1
82 1 16 TYR HA 1 17 TYR QD . . 3.960 3.671 3.651 3.722 . 0 0 "[ . 1 ]" 1
83 1 7 CYS HB2 1 16 TYR HB3 . . 3.640 3.322 3.233 3.393 . 0 0 "[ . 1 ]" 1
84 1 7 CYS HA 1 16 TYR HB3 . . 5.040 3.945 3.747 4.063 . 0 0 "[ . 1 ]" 1
85 1 17 TYR HB3 1 23 PHE HA . . 5.500 2.948 2.861 3.117 . 0 0 "[ . 1 ]" 1
86 1 17 TYR HA 1 23 PHE HA . . 3.380 2.126 1.997 2.314 . 0 0 "[ . 1 ]" 1
87 1 17 TYR HA 1 24 ILE HG12 . . 3.090 2.011 1.993 2.135 . 0 0 "[ . 1 ]" 1
88 1 17 TYR HA 1 24 ILE MD . . 3.670 3.348 3.302 3.397 . 0 0 "[ . 1 ]" 1
89 1 17 TYR HA 1 17 TYR QD . . 3.780 3.681 3.674 3.685 . 0 0 "[ . 1 ]" 1
90 1 17 TYR HA 1 24 ILE H . . 3.560 1.943 1.940 1.947 . 0 0 "[ . 1 ]" 1
91 1 18 SER HA 1 18 SER HB2 . . 3.020 2.486 2.295 2.605 . 0 0 "[ . 1 ]" 1
92 1 18 SER HA 1 18 SER HB3 . . 3.020 2.922 2.649 3.024 0.004 1 0 "[ . 1 ]" 1
93 1 18 SER HA 1 45 ILE HA . . 3.380 2.198 2.089 2.255 . 0 0 "[ . 1 ]" 1
94 1 18 SER HA 1 24 ILE HG12 . . 4.680 3.772 3.730 3.814 . 0 0 "[ . 1 ]" 1
95 1 18 SER HA 1 24 ILE HG13 . . 5.110 3.855 3.781 3.936 . 0 0 "[ . 1 ]" 1
96 1 18 SER HA 1 45 ILE MG . . 4.740 3.988 3.912 4.021 . 0 0 "[ . 1 ]" 1
97 1 18 SER HA 1 24 ILE MD . . 3.300 2.878 2.706 3.050 . 0 0 "[ . 1 ]" 1
98 1 17 TYR QD 1 18 SER HA . . 5.220 4.861 4.814 4.890 . 0 0 "[ . 1 ]" 1
99 1 18 SER HB2 1 24 ILE HG12 . . 5.150 4.036 3.665 4.898 . 0 0 "[ . 1 ]" 1
100 1 18 SER HB3 1 24 ILE HG12 . . 5.150 4.612 3.607 5.047 . 0 0 "[ . 1 ]" 1
101 1 18 SER HB3 1 24 ILE MD . . 4.070 3.047 1.951 3.518 . 0 0 "[ . 1 ]" 1
102 1 18 SER HA 1 19 ALA HA . . 4.500 4.339 4.337 4.340 . 0 0 "[ . 1 ]" 1
103 1 19 ALA HA 1 46 ALA HA . . 4.370 4.012 3.926 4.142 . 0 0 "[ . 1 ]" 1
104 1 19 ALA HA 1 46 ALA MB . . 2.790 2.163 2.122 2.210 . 0 0 "[ . 1 ]" 1
105 1 17 TYR QE 1 19 ALA HA . . 4.170 4.074 4.045 4.093 . 0 0 "[ . 1 ]" 1
106 1 19 ALA MB 1 46 ALA HA . . 4.560 3.845 3.710 3.957 . 0 0 "[ . 1 ]" 1
107 1 19 ALA MB 1 20 ASP HA . . 5.500 3.741 3.668 3.809 . 0 0 "[ . 1 ]" 1
108 1 17 TYR QE 1 19 ALA MB . . 5.190 5.103 5.076 5.120 . 0 0 "[ . 1 ]" 1
109 1 22 THR HB 1 24 ILE MD . . 4.080 3.588 3.475 3.664 . 0 0 "[ . 1 ]" 1
110 1 18 SER HA 1 22 THR HB . . 5.470 5.107 5.037 5.254 . 0 0 "[ . 1 ]" 1
111 1 17 TYR QD 1 22 THR HB . . 5.500 5.536 5.529 5.554 0.054 9 0 "[ . 1 ]" 1
112 1 22 THR HA 1 22 THR MG . . 2.750 2.343 2.320 2.403 . 0 0 "[ . 1 ]" 1
113 1 22 THR HA 1 24 ILE MD . . 5.120 5.107 5.059 5.122 0.002 6 0 "[ . 1 ]" 1
114 1 17 TYR QD 1 22 THR HA . . 5.010 4.562 4.510 4.600 . 0 0 "[ . 1 ]" 1
115 1 22 THR HA 1 23 PHE QE . . 5.480 4.774 4.721 4.868 . 0 0 "[ . 1 ]" 1
116 1 22 THR MG 1 23 PHE QE . . 4.770 4.065 4.036 4.143 . 0 0 "[ . 1 ]" 1
117 1 17 TYR HA 1 22 THR MG . . 5.450 5.200 5.153 5.248 . 0 0 "[ . 1 ]" 1
118 1 22 THR MG 1 24 ILE HA . . 5.500 3.935 3.820 4.006 . 0 0 "[ . 1 ]" 1
119 1 22 THR MG 1 24 ILE MD . . 3.790 3.148 3.074 3.213 . 0 0 "[ . 1 ]" 1
120 1 17 TYR HB2 1 23 PHE HA . . 4.450 2.057 1.995 2.191 . 0 0 "[ . 1 ]" 1
121 1 22 THR MG 1 23 PHE HA . . 4.460 4.359 4.245 4.401 . 0 0 "[ . 1 ]" 1
122 1 23 PHE HA 1 24 ILE MD . . 4.970 3.973 3.931 4.064 . 0 0 "[ . 1 ]" 1
123 1 22 THR HA 1 23 PHE HA . . 4.770 4.430 4.404 4.443 . 0 0 "[ . 1 ]" 1
124 1 24 ILE HA 1 24 ILE HG12 . . 3.260 3.188 3.169 3.200 . 0 0 "[ . 1 ]" 1
125 1 24 ILE HA 1 24 ILE MD . . 3.000 2.177 2.136 2.224 . 0 0 "[ . 1 ]" 1
126 1 7 CYS HB2 1 24 ILE HB . . 4.730 2.714 2.648 2.807 . 0 0 "[ . 1 ]" 1
127 1 16 TYR HB3 1 24 ILE HB . . 4.720 4.033 3.868 4.197 . 0 0 "[ . 1 ]" 1
128 1 23 PHE HA 1 24 ILE HG12 . . 4.790 3.507 3.476 3.565 . 0 0 "[ . 1 ]" 1
129 1 24 ILE HG12 1 45 ILE HA . . 5.500 4.444 4.409 4.522 . 0 0 "[ . 1 ]" 1
130 1 24 ILE HA 1 24 ILE MG . . 3.270 2.213 2.200 2.228 . 0 0 "[ . 1 ]" 1
131 1 15 ASN HD22 1 24 ILE HG12 . . 5.500 5.490 5.312 5.515 0.015 7 0 "[ . 1 ]" 1
132 1 16 TYR HB3 1 24 ILE HG12 . . 5.300 4.345 4.244 4.521 . 0 0 "[ . 1 ]" 1
133 1 16 TYR HB3 1 24 ILE HG13 . . 5.500 3.922 3.835 4.020 . 0 0 "[ . 1 ]" 1
134 1 24 ILE MD 1 24 ILE MG . . 2.650 1.984 1.914 2.048 . 0 0 "[ . 1 ]" 1
135 1 24 ILE HG12 1 24 ILE MG . . 3.450 3.185 3.184 3.186 . 0 0 "[ . 1 ]" 1
136 1 24 ILE MD 1 45 ILE HG13 . . 5.150 3.085 3.045 3.163 . 0 0 "[ . 1 ]" 1
137 1 24 ILE MD 1 45 ILE HA . . 4.240 4.057 3.939 4.155 . 0 0 "[ . 1 ]" 1
138 1 24 ILE MD 1 44 ASN HA . . 5.500 5.520 5.510 5.531 0.031 10 0 "[ . 1 ]" 1
139 1 18 SER HB2 1 24 ILE MD . . 4.070 2.270 1.927 3.070 . 0 0 "[ . 1 ]" 1
140 1 7 CYS HB2 1 25 CYS HB2 . . 5.500 5.254 5.210 5.297 . 0 0 "[ . 1 ]" 1
141 1 24 ILE MG 1 25 CYS HB2 . . 4.750 4.504 4.480 4.533 . 0 0 "[ . 1 ]" 1
142 1 25 CYS HA 1 25 CYS HB2 . . 2.810 2.573 2.569 2.576 . 0 0 "[ . 1 ]" 1
143 1 24 ILE HB 1 25 CYS HA . . 4.810 4.585 4.578 4.600 . 0 0 "[ . 1 ]" 1
144 1 24 ILE MG 1 25 CYS HA . . 4.750 4.541 4.519 4.563 . 0 0 "[ . 1 ]" 1
145 1 15 ASN HD22 1 25 CYS HA . . 4.640 4.218 3.939 4.398 . 0 0 "[ . 1 ]" 1
146 1 39 ARG HA 1 39 ARG HE . . 3.300 3.095 2.474 3.307 0.007 8 0 "[ . 1 ]" 1
147 1 7 CYS HB2 1 26 GLU HA . . 5.500 5.508 5.503 5.512 0.012 7 0 "[ . 1 ]" 1
148 1 25 CYS HA 1 26 GLU HA . . 4.690 4.482 4.463 4.493 . 0 0 "[ . 1 ]" 1
149 1 25 CYS HB2 1 26 GLU HA . . 5.070 4.232 4.211 4.263 . 0 0 "[ . 1 ]" 1
150 1 16 TYR QD 1 26 GLU HA . . 4.540 3.663 3.428 3.812 . 0 0 "[ . 1 ]" 1
151 1 15 ASN HD22 1 26 GLU HA . . 4.680 4.689 4.682 4.694 0.014 7 0 "[ . 1 ]" 1
152 1 16 TYR H 1 26 GLU HA . . 3.970 3.632 3.543 3.719 . 0 0 "[ . 1 ]" 1
153 1 14 CYS H 1 26 GLU HA . . 5.500 4.670 4.450 5.495 . 0 0 "[ . 1 ]" 1
154 1 29 SER HA 1 34 PRO HA . . 4.470 4.175 3.964 4.310 . 0 0 "[ . 1 ]" 1
155 1 29 SER HB2 1 34 PRO HA . . 4.130 2.411 1.999 3.278 . 0 0 "[ . 1 ]" 1
156 1 29 SER HB2 1 35 LYS HB2 . . 4.850 4.067 3.305 4.343 . 0 0 "[ . 1 ]" 1
157 1 29 SER HB3 1 35 LYS HB2 . . 4.850 4.097 3.263 4.364 . 0 0 "[ . 1 ]" 1
158 1 12 LYS HB3 1 30 ASP HA . . 3.360 3.090 2.721 3.375 0.015 7 0 "[ . 1 ]" 1
159 1 12 LYS HB2 1 30 ASP HA . . 3.410 2.292 2.000 2.554 . 0 0 "[ . 1 ]" 1
160 1 12 LYS HB3 1 30 ASP HB2 . . 5.040 4.468 4.160 4.857 . 0 0 "[ . 1 ]" 1
161 1 12 LYS HB3 1 30 ASP HB3 . . 5.040 4.357 3.106 4.766 . 0 0 "[ . 1 ]" 1
162 1 31 PRO HA 1 34 PRO HD3 . . 4.290 2.938 2.839 3.123 . 0 0 "[ . 1 ]" 1
163 1 30 ASP HA 1 31 PRO HA . . 4.860 4.386 4.385 4.387 . 0 0 "[ . 1 ]" 1
164 1 42 ASP HA 1 43 PRO HD2 . . 3.040 1.958 1.956 1.960 . 0 0 "[ . 1 ]" 1
165 1 11 ARG HA 1 31 PRO HB3 . . 4.000 3.744 3.458 4.003 0.003 4 0 "[ . 1 ]" 1
166 1 30 ASP HA 1 31 PRO HB3 . . 5.070 4.861 4.852 4.865 . 0 0 "[ . 1 ]" 1
167 1 31 PRO HA 1 32 ASN HA . . 5.480 4.864 4.851 4.871 . 0 0 "[ . 1 ]" 1
168 1 32 ASN HA 1 34 PRO HD3 . . 4.620 4.404 4.360 4.455 . 0 0 "[ . 1 ]" 1
169 1 33 ASN HA 1 34 PRO HA . . 4.650 4.641 4.629 4.655 0.005 9 0 "[ . 1 ]" 1
170 1 33 ASN HA 1 34 PRO HD2 . . 2.700 2.061 2.034 2.095 . 0 0 "[ . 1 ]" 1
171 1 33 ASN HA 1 34 PRO HD3 . . 3.040 2.888 2.845 2.938 . 0 0 "[ . 1 ]" 1
172 1 29 SER HB3 1 34 PRO HA . . 4.130 2.179 2.002 3.293 . 0 0 "[ . 1 ]" 1
173 1 30 ASP HB2 1 34 PRO HA . . 5.500 4.847 4.072 5.434 . 0 0 "[ . 1 ]" 1
174 1 30 ASP HB3 1 34 PRO HA . . 5.500 5.434 5.219 5.507 0.007 8 0 "[ . 1 ]" 1
175 1 34 PRO HA 1 35 LYS HB2 . . 4.890 4.751 4.620 4.878 . 0 0 "[ . 1 ]" 1
176 1 32 ASN HA 1 34 PRO HD2 . . 5.240 5.153 5.080 5.203 . 0 0 "[ . 1 ]" 1
177 1 36 ALA HA 1 37 CYS HB2 . . 5.120 4.598 4.494 4.908 . 0 0 "[ . 1 ]" 1
178 1 36 ALA HA 1 37 CYS HA . . 5.410 4.375 4.369 4.383 . 0 0 "[ . 1 ]" 1
179 1 37 CYS HA 1 38 PRO HD3 . . 2.800 2.321 2.298 2.330 . 0 0 "[ . 1 ]" 1
180 1 37 CYS HA 1 38 PRO HA . . 4.580 4.388 4.386 4.389 . 0 0 "[ . 1 ]" 1
181 1 37 CYS HA 1 38 PRO HD2 . . 2.920 2.453 2.400 2.476 . 0 0 "[ . 1 ]" 1
182 1 8 CYS HB3 1 37 CYS HA . . 4.280 3.937 3.867 4.034 . 0 0 "[ . 1 ]" 1
183 1 9 ALA MB 1 37 CYS HA . . 4.760 4.761 4.724 4.776 0.016 5 0 "[ . 1 ]" 1
184 1 36 ALA MB 1 37 CYS HA . . 4.270 4.042 4.007 4.073 . 0 0 "[ . 1 ]" 1
185 1 9 ALA HA 1 37 CYS HB2 . . 4.180 3.783 3.659 3.947 . 0 0 "[ . 1 ]" 1
186 1 37 CYS HB3 1 38 PRO HD3 . . 4.160 3.421 3.387 3.432 . 0 0 "[ . 1 ]" 1
187 1 37 CYS HB2 1 38 PRO HA . . 5.500 5.435 5.139 5.529 0.029 2 0 "[ . 1 ]" 1
188 1 38 PRO HA 1 39 ARG HB2 . . 4.690 4.400 4.144 4.554 . 0 0 "[ . 1 ]" 1
189 1 37 CYS HB2 1 38 PRO HD3 . . 4.780 4.659 4.533 4.689 . 0 0 "[ . 1 ]" 1
190 1 8 CYS HB3 1 38 PRO HD3 . . 4.890 3.738 3.408 4.505 . 0 0 "[ . 1 ]" 1
191 1 37 CYS HB2 1 38 PRO HD2 . . 3.750 3.560 3.393 3.598 . 0 0 "[ . 1 ]" 1
192 1 8 CYS HB3 1 38 PRO HD2 . . 4.370 2.362 1.999 3.126 . 0 0 "[ . 1 ]" 1
193 1 37 CYS HB3 1 38 PRO HD2 . . 3.940 1.972 1.959 1.977 . 0 0 "[ . 1 ]" 1
194 1 39 ARG HB3 1 40 ASN HA . . 4.260 4.193 3.959 4.292 0.032 5 0 "[ . 1 ]" 1
195 1 39 ARG HB2 1 40 ASN HA . . 4.950 4.537 4.337 4.880 . 0 0 "[ . 1 ]" 1
196 1 42 ASP HA 1 45 ILE MD . . 4.390 4.087 4.045 4.115 . 0 0 "[ . 1 ]" 1
197 1 43 PRO HA 1 45 ILE MD . . 5.500 5.214 5.070 5.491 . 0 0 "[ . 1 ]" 1
198 1 16 TYR HB3 1 45 ILE HA . . 5.060 4.720 4.683 4.853 . 0 0 "[ . 1 ]" 1
199 1 45 ILE HA 1 46 ALA HA . . 5.050 4.373 4.367 4.382 . 0 0 "[ . 1 ]" 1
200 1 44 ASN HA 1 45 ILE HA . . 5.450 4.671 4.660 4.676 . 0 0 "[ . 1 ]" 1
201 1 45 ILE HA 1 45 ILE HG13 . . 3.520 2.248 2.235 2.265 . 0 0 "[ . 1 ]" 1
202 1 24 ILE HG13 1 45 ILE HA . . 4.270 4.038 3.988 4.156 . 0 0 "[ . 1 ]" 1
203 1 45 ILE HA 1 45 ILE MG . . 3.360 2.440 2.416 2.452 . 0 0 "[ . 1 ]" 1
204 1 45 ILE HA 1 45 ILE HG12 . . 3.570 3.292 3.220 3.348 . 0 0 "[ . 1 ]" 1
205 1 45 ILE HB 1 45 ILE MD . . 3.160 2.029 1.995 2.075 . 0 0 "[ . 1 ]" 1
206 1 16 TYR HB3 1 45 ILE HB . . 4.220 4.033 3.980 4.110 . 0 0 "[ . 1 ]" 1
207 1 45 ILE HB 1 46 ALA HA . . 5.500 5.286 5.253 5.301 . 0 0 "[ . 1 ]" 1
208 1 16 TYR QD 1 45 ILE HB . . 5.020 4.139 4.026 4.357 . 0 0 "[ . 1 ]" 1
209 1 24 ILE HG12 1 45 ILE HG13 . . 4.890 3.377 3.325 3.476 . 0 0 "[ . 1 ]" 1
210 1 7 CYS HB2 1 45 ILE HG13 . . 5.240 4.901 4.790 5.060 . 0 0 "[ . 1 ]" 1
211 1 16 TYR HB3 1 45 ILE HG13 . . 4.410 3.703 3.668 3.789 . 0 0 "[ . 1 ]" 1
212 1 16 TYR QD 1 45 ILE HG13 . . 5.500 5.156 5.024 5.294 . 0 0 "[ . 1 ]" 1
213 1 45 ILE HG12 1 45 ILE MG . . 3.090 2.102 2.006 2.123 . 0 0 "[ . 1 ]" 1
214 1 45 ILE HG13 1 45 ILE MG . . 3.360 2.870 2.822 2.932 . 0 0 "[ . 1 ]" 1
215 1 24 ILE HB 1 45 ILE MG . . 5.320 4.954 4.914 5.040 . 0 0 "[ . 1 ]" 1
216 1 5 THR HB 1 45 ILE MG . . 5.440 5.286 4.976 5.441 0.001 1 0 "[ . 1 ]" 1
217 1 16 TYR HB3 1 45 ILE MG . . 3.540 1.956 1.942 1.978 . 0 0 "[ . 1 ]" 1
218 1 17 TYR HA 1 45 ILE MG . . 4.810 4.259 4.195 4.409 . 0 0 "[ . 1 ]" 1
219 1 16 TYR QD 1 45 ILE MG . . 3.310 2.032 1.968 2.171 . 0 0 "[ . 1 ]" 1
220 1 16 TYR QE 1 45 ILE MG . . 4.180 4.034 3.963 4.152 . 0 0 "[ . 1 ]" 1
221 1 24 ILE HG13 1 45 ILE HG12 . . 5.000 2.632 2.576 2.733 . 0 0 "[ . 1 ]" 1
222 1 16 TYR HB3 1 45 ILE HG12 . . 4.480 2.036 1.995 2.097 . 0 0 "[ . 1 ]" 1
223 1 7 CYS HB2 1 45 ILE HG12 . . 4.930 3.680 3.575 3.855 . 0 0 "[ . 1 ]" 1
224 1 6 ASN HA 1 45 ILE HG12 . . 5.300 4.039 3.934 4.131 . 0 0 "[ . 1 ]" 1
225 1 16 TYR QD 1 45 ILE HG12 . . 5.290 3.655 3.500 3.805 . 0 0 "[ . 1 ]" 1
226 1 45 ILE MD 1 45 ILE MG . . 3.090 2.975 2.902 3.032 . 0 0 "[ . 1 ]" 1
227 1 24 ILE HB 1 45 ILE MD . . 5.010 4.202 3.998 4.333 . 0 0 "[ . 1 ]" 1
228 1 45 ILE HA 1 45 ILE MD . . 3.730 3.533 3.480 3.583 . 0 0 "[ . 1 ]" 1
229 1 7 CYS HB3 1 45 ILE MD . . 3.760 3.675 3.558 3.769 0.009 2 0 "[ . 1 ]" 1
230 1 7 CYS HB2 1 45 ILE MD . . 3.910 3.416 3.254 3.555 . 0 0 "[ . 1 ]" 1
231 1 16 TYR HB3 1 45 ILE MD . . 3.540 3.354 3.184 3.523 . 0 0 "[ . 1 ]" 1
232 1 16 TYR QD 1 45 ILE MD . . 4.380 4.078 3.944 4.259 . 0 0 "[ . 1 ]" 1
233 1 45 ILE HA 1 46 ALA MB . . 4.850 3.914 3.907 3.916 . 0 0 "[ . 1 ]" 1
234 1 46 ALA MB 1 47 TYR HB3 . . 3.990 3.682 3.663 3.702 . 0 0 "[ . 1 ]" 1
235 1 18 SER HA 1 46 ALA MB . . 4.340 4.365 4.358 4.370 0.030 4 0 "[ . 1 ]" 1
236 1 46 ALA MB 1 47 TYR QD . . 3.360 2.667 2.595 2.688 . 0 0 "[ . 1 ]" 1
237 1 17 TYR QE 1 46 ALA MB . . 4.290 2.053 2.018 2.083 . 0 0 "[ . 1 ]" 1
238 1 17 TYR QE 1 47 TYR HA . . 4.990 4.588 4.505 4.627 . 0 0 "[ . 1 ]" 1
239 1 47 TYR HA 1 47 TYR HB3 . . 2.490 2.393 2.387 2.395 . 0 0 "[ . 1 ]" 1
240 1 3 LEU HB3 1 47 TYR HA . . 3.130 2.439 2.235 2.669 . 0 0 "[ . 1 ]" 1
241 1 3 LEU MD1 1 47 TYR HA . . 2.960 2.203 1.924 2.395 . 0 0 "[ . 1 ]" 1
242 1 3 LEU HB3 1 47 TYR HB3 . . 4.280 3.796 3.498 4.047 . 0 0 "[ . 1 ]" 1
243 1 3 LEU MD1 1 47 TYR HB3 . . 4.170 2.913 2.707 3.094 . 0 0 "[ . 1 ]" 1
244 1 17 TYR QE 1 47 TYR HB3 . . 4.800 4.168 4.112 4.214 . 0 0 "[ . 1 ]" 1
245 1 16 TYR HA 1 48 SER HA . . 2.950 2.523 2.419 2.566 . 0 0 "[ . 1 ]" 1
246 1 48 SER HA 1 48 SER HB3 . . 2.870 2.704 2.647 2.753 . 0 0 "[ . 1 ]" 1
247 1 48 SER HA 1 48 SER HB2 . . 2.870 2.279 2.257 2.309 . 0 0 "[ . 1 ]" 1
248 1 16 TYR HB3 1 48 SER HA . . 4.430 4.292 4.186 4.443 0.013 8 0 "[ . 1 ]" 1
249 1 14 CYS HB3 1 48 SER HA . . 5.090 4.825 4.674 4.921 . 0 0 "[ . 1 ]" 1
250 1 48 SER HA 1 49 LEU HG . . 5.500 5.528 5.498 5.541 0.041 9 0 "[ . 1 ]" 1
251 1 48 SER HA 1 49 LEU MD2 . . 3.750 2.653 2.643 2.688 . 0 0 "[ . 1 ]" 1
252 1 48 SER HA 1 49 LEU MD1 . . 4.210 4.019 3.986 4.141 . 0 0 "[ . 1 ]" 1
253 1 17 TYR QE 1 48 SER HA . . 5.500 5.516 5.507 5.531 0.031 10 0 "[ . 1 ]" 1
254 1 47 TYR QE 1 48 SER HA . . 5.500 5.419 5.404 5.450 . 0 0 "[ . 1 ]" 1
255 1 17 TYR H 1 48 SER HA . . 4.000 3.822 3.667 3.888 . 0 0 "[ . 1 ]" 1
256 1 14 CYS HB3 1 48 SER HB3 . . 4.800 4.673 4.317 4.804 0.004 3 0 "[ . 1 ]" 1
257 1 3 LEU MD1 1 48 SER HB3 . . 4.310 2.794 2.768 2.841 . 0 0 "[ . 1 ]" 1
258 1 16 TYR QD 1 48 SER HB3 . . 4.750 3.187 2.997 3.580 . 0 0 "[ . 1 ]" 1
259 1 16 TYR QE 1 48 SER HB3 . . 4.170 2.500 2.319 2.790 . 0 0 "[ . 1 ]" 1
260 1 3 LEU MD1 1 48 SER HB2 . . 4.310 4.308 4.279 4.327 0.017 1 0 "[ . 1 ]" 1
261 1 16 TYR QD 1 48 SER HB2 . . 4.750 3.344 3.041 3.474 . 0 0 "[ . 1 ]" 1
262 1 16 TYR QE 1 48 SER HB2 . . 4.170 2.939 2.755 3.090 . 0 0 "[ . 1 ]" 1
263 1 49 LEU HA 1 49 LEU HG . . 3.760 3.699 3.695 3.701 . 0 0 "[ . 1 ]" 1
264 1 49 LEU HA 1 49 LEU MD1 . . 2.810 1.974 1.932 1.998 . 0 0 "[ . 1 ]" 1
265 1 15 ASN HB3 1 49 LEU HB2 . . 5.440 2.482 2.054 2.773 . 0 0 "[ . 1 ]" 1
266 1 49 LEU HB2 1 49 LEU MD2 . . 3.580 2.127 2.115 2.133 . 0 0 "[ . 1 ]" 1
267 1 47 TYR QE 1 49 LEU MD2 . . 3.670 2.027 1.953 2.335 . 0 0 "[ . 1 ]" 1
268 1 17 TYR QD 1 49 LEU MD2 . . 3.360 2.687 2.658 2.705 . 0 0 "[ . 1 ]" 1
269 1 49 LEU HA 1 49 LEU MD2 . . 3.700 3.184 3.141 3.197 . 0 0 "[ . 1 ]" 1
270 1 47 TYR HB3 1 49 LEU MD1 . . 5.210 4.991 4.934 5.225 0.015 8 0 "[ . 1 ]" 1
271 1 47 TYR QE 1 49 LEU MD1 . . 4.060 1.967 1.943 1.992 . 0 0 "[ . 1 ]" 1
272 1 7 CYS H 1 10 GLY H . . 5.440 5.249 5.179 5.340 . 0 0 "[ . 1 ]" 1
273 1 6 ASN H 1 10 GLY H . . 5.130 4.891 4.700 5.110 . 0 0 "[ . 1 ]" 1
274 1 5 THR H 1 6 ASN H . . 4.900 4.323 4.286 4.354 . 0 0 "[ . 1 ]" 1
275 1 6 ASN H 1 7 CYS H . . 5.300 4.461 4.431 4.489 . 0 0 "[ . 1 ]" 1
276 1 6 ASN H 1 9 ALA H . . 4.970 4.210 3.935 4.373 . 0 0 "[ . 1 ]" 1
277 1 5 THR HA 1 6 ASN H . . 3.450 2.361 2.278 2.433 . 0 0 "[ . 1 ]" 1
278 1 5 THR HB 1 6 ASN H . . 4.180 3.849 3.729 4.001 . 0 0 "[ . 1 ]" 1
279 1 6 ASN H 1 9 ALA MB . . 3.740 3.585 3.106 3.749 0.009 9 0 "[ . 1 ]" 1
280 1 5 THR MG 1 6 ASN H . . 3.510 3.439 3.311 3.521 0.011 9 0 "[ . 1 ]" 1
281 1 3 LEU H 1 3 LEU MD2 . . 4.370 4.290 4.240 4.317 . 0 0 "[ . 1 ]" 1
282 1 3 LEU H 1 3 LEU HB3 . . 3.180 2.978 2.880 3.129 . 0 0 "[ . 1 ]" 1
283 1 3 LEU HB3 1 4 CYS H . . 3.710 3.705 3.678 3.715 0.005 10 0 "[ . 1 ]" 1
284 1 3 LEU MD2 1 4 CYS H . . 3.790 1.963 1.916 2.035 . 0 0 "[ . 1 ]" 1
285 1 4 CYS HA 1 5 THR H . . 3.410 2.161 2.160 2.162 . 0 0 "[ . 1 ]" 1
286 1 5 THR H 1 5 THR MG . . 3.970 2.531 2.465 2.633 . 0 0 "[ . 1 ]" 1
287 1 3 LEU HB3 1 5 THR H . . 4.810 4.647 4.613 4.667 . 0 0 "[ . 1 ]" 1
288 1 6 ASN HD22 1 9 ALA MB . . 5.130 4.920 4.498 5.136 0.006 2 0 "[ . 1 ]" 1
289 1 6 ASN HD21 1 8 CYS H . . 5.380 3.919 3.230 4.701 . 0 0 "[ . 1 ]" 1
290 1 6 ASN HD22 1 8 CYS H . . 5.380 3.483 2.845 4.245 . 0 0 "[ . 1 ]" 1
291 1 6 ASN HD21 1 9 ALA MB . . 5.130 3.734 3.199 4.180 . 0 0 "[ . 1 ]" 1
292 1 7 CYS H 1 7 CYS HB3 . . 3.450 2.426 2.402 2.443 . 0 0 "[ . 1 ]" 1
293 1 7 CYS H 1 7 CYS HB2 . . 3.420 2.633 2.613 2.661 . 0 0 "[ . 1 ]" 1
294 1 7 CYS H 1 45 ILE MD . . 4.010 2.063 1.971 2.188 . 0 0 "[ . 1 ]" 1
295 1 8 CYS H 1 9 ALA H . . 3.660 2.741 2.604 2.853 . 0 0 "[ . 1 ]" 1
296 1 7 CYS H 1 8 CYS H . . 3.970 2.711 2.637 2.774 . 0 0 "[ . 1 ]" 1
297 1 7 CYS HB3 1 8 CYS H . . 4.350 2.745 2.563 2.788 . 0 0 "[ . 1 ]" 1
298 1 8 CYS H 1 8 CYS HB3 . . 3.220 2.728 2.602 2.799 . 0 0 "[ . 1 ]" 1
299 1 8 CYS H 1 9 ALA MB . . 4.820 4.566 4.442 4.660 . 0 0 "[ . 1 ]" 1
300 1 7 CYS H 1 9 ALA H . . 5.030 4.501 4.333 4.584 . 0 0 "[ . 1 ]" 1
301 1 8 CYS HB3 1 9 ALA H . . 3.650 2.304 2.260 2.461 . 0 0 "[ . 1 ]" 1
302 1 9 ALA H 1 9 ALA MB . . 3.070 2.311 2.234 2.336 . 0 0 "[ . 1 ]" 1
303 1 7 CYS HA 1 10 GLY H . . 4.510 3.845 3.755 3.982 . 0 0 "[ . 1 ]" 1
304 1 9 ALA MB 1 10 GLY H . . 3.760 3.642 3.640 3.644 . 0 0 "[ . 1 ]" 1
305 1 10 GLY H 1 11 ARG HG2 . . 5.470 5.461 5.420 5.472 0.002 6 0 "[ . 1 ]" 1
306 1 7 CYS HA 1 11 ARG H . . 5.060 4.942 4.845 5.060 . 0 0 "[ . 1 ]" 1
307 1 11 ARG H 1 11 ARG HG2 . . 3.380 3.125 3.014 3.288 . 0 0 "[ . 1 ]" 1
308 1 12 LYS H 1 12 LYS HB3 . . 3.300 2.659 2.601 2.718 . 0 0 "[ . 1 ]" 1
309 1 12 LYS H 1 12 LYS HB2 . . 3.290 2.396 2.347 2.443 . 0 0 "[ . 1 ]" 1
310 1 14 CYS H 1 14 CYS HB3 . . 3.820 3.784 3.645 3.817 . 0 0 "[ . 1 ]" 1
311 1 15 ASN H 1 16 TYR QE . . 4.930 4.476 4.198 4.930 . 0 0 "[ . 1 ]" 1
312 1 15 ASN H 1 15 ASN HD21 . . 5.250 4.771 4.638 4.884 . 0 0 "[ . 1 ]" 1
313 1 16 TYR H 1 25 CYS H . . 4.350 3.196 3.060 3.298 . 0 0 "[ . 1 ]" 1
314 1 15 ASN HA 1 16 TYR H . . 3.300 2.253 2.231 2.296 . 0 0 "[ . 1 ]" 1
315 1 15 ASN HB3 1 16 TYR H . . 4.460 4.022 3.920 4.065 . 0 0 "[ . 1 ]" 1
316 1 16 TYR H 1 24 ILE HG12 . . 5.500 5.225 5.135 5.308 . 0 0 "[ . 1 ]" 1
317 1 16 TYR H 1 45 ILE MG . . 5.420 5.044 5.002 5.105 . 0 0 "[ . 1 ]" 1
318 1 16 TYR H 1 45 ILE HG12 . . 5.500 5.446 5.385 5.505 0.005 7 0 "[ . 1 ]" 1
319 1 17 TYR H 1 46 ALA H . . 5.090 4.379 4.309 4.540 . 0 0 "[ . 1 ]" 1
320 1 17 TYR H 1 17 TYR QD . . 3.720 1.935 1.915 1.944 . 0 0 "[ . 1 ]" 1
321 1 16 TYR HA 1 17 TYR H . . 3.450 2.151 2.140 2.159 . 0 0 "[ . 1 ]" 1
322 1 16 TYR HB3 1 17 TYR H . . 3.980 3.306 3.231 3.573 . 0 0 "[ . 1 ]" 1
323 1 17 TYR H 1 17 TYR HB3 . . 3.840 2.725 2.590 2.761 . 0 0 "[ . 1 ]" 1
324 1 17 TYR H 1 45 ILE MG . . 4.480 2.622 2.513 2.966 . 0 0 "[ . 1 ]" 1
325 1 17 TYR H 1 45 ILE HG12 . . 4.770 4.081 4.000 4.165 . 0 0 "[ . 1 ]" 1
326 1 18 SER H 1 24 ILE H . . 4.180 3.569 3.471 3.687 . 0 0 "[ . 1 ]" 1
327 1 17 TYR HA 1 18 SER H . . 3.150 2.325 2.312 2.342 . 0 0 "[ . 1 ]" 1
328 1 18 SER H 1 18 SER HB2 . . 4.050 2.699 2.333 3.529 . 0 0 "[ . 1 ]" 1
329 1 18 SER H 1 18 SER HB3 . . 4.050 2.577 2.220 2.788 . 0 0 "[ . 1 ]" 1
330 1 17 TYR HB2 1 18 SER H . . 3.790 2.800 2.767 2.823 . 0 0 "[ . 1 ]" 1
331 1 18 SER H 1 46 ALA MB . . 5.500 5.340 5.319 5.400 . 0 0 "[ . 1 ]" 1
332 1 17 TYR HB3 1 18 SER H . . 4.490 4.082 4.060 4.097 . 0 0 "[ . 1 ]" 1
333 1 18 SER H 1 24 ILE HG13 . . 4.870 4.007 3.900 4.134 . 0 0 "[ . 1 ]" 1
334 1 18 SER H 1 24 ILE MD . . 3.970 2.571 2.444 2.671 . 0 0 "[ . 1 ]" 1
335 1 19 ALA H 1 46 ALA H . . 5.310 4.156 4.102 4.279 . 0 0 "[ . 1 ]" 1
336 1 18 SER HA 1 19 ALA H . . 3.310 2.669 2.662 2.681 . 0 0 "[ . 1 ]" 1
337 1 19 ALA H 1 20 ASP HA . . 5.500 5.088 5.069 5.094 . 0 0 "[ . 1 ]" 1
338 1 19 ALA H 1 19 ALA MB . . 2.920 2.197 2.088 2.280 . 0 0 "[ . 1 ]" 1
339 1 19 ALA H 1 24 ILE MD . . 5.250 4.656 4.548 4.742 . 0 0 "[ . 1 ]" 1
340 1 19 ALA H 1 20 ASP H . . 3.750 2.445 2.421 2.455 . 0 0 "[ . 1 ]" 1
341 1 20 ASP H 1 21 GLY H . . 3.620 2.631 2.616 2.639 . 0 0 "[ . 1 ]" 1
342 1 18 SER HA 1 20 ASP H . . 4.790 4.783 4.743 4.794 0.004 3 0 "[ . 1 ]" 1
343 1 19 ALA MB 1 20 ASP H . . 3.460 2.520 2.435 2.614 . 0 0 "[ . 1 ]" 1
344 1 17 TYR QD 1 21 GLY H . . 5.200 3.589 3.571 3.631 . 0 0 "[ . 1 ]" 1
345 1 17 TYR QE 1 21 GLY H . . 4.410 3.560 3.549 3.570 . 0 0 "[ . 1 ]" 1
346 1 21 GLY H 1 22 THR HB . . 4.450 4.248 4.235 4.267 . 0 0 "[ . 1 ]" 1
347 1 19 ALA HA 1 21 GLY H . . 3.810 3.806 3.793 3.813 0.003 3 0 "[ . 1 ]" 1
348 1 17 TYR HB2 1 21 GLY H . . 5.500 5.199 5.146 5.223 . 0 0 "[ . 1 ]" 1
349 1 19 ALA MB 1 21 GLY H . . 4.520 4.180 4.169 4.203 . 0 0 "[ . 1 ]" 1
350 1 18 SER H 1 22 THR H . . 4.010 3.328 3.263 3.356 . 0 0 "[ . 1 ]" 1
351 1 21 GLY H 1 22 THR H . . 3.710 1.983 1.972 2.003 . 0 0 "[ . 1 ]" 1
352 1 17 TYR QD 1 22 THR H . . 5.150 3.520 3.498 3.560 . 0 0 "[ . 1 ]" 1
353 1 20 ASP HA 1 22 THR H . . 5.050 4.992 4.982 4.997 . 0 0 "[ . 1 ]" 1
354 1 22 THR H 1 22 THR HB . . 3.790 2.517 2.510 2.525 . 0 0 "[ . 1 ]" 1
355 1 22 THR H 1 22 THR MG . . 3.930 3.803 3.799 3.806 . 0 0 "[ . 1 ]" 1
356 1 17 TYR HB2 1 22 THR H . . 5.130 4.417 4.345 4.459 . 0 0 "[ . 1 ]" 1
357 1 22 THR H 1 23 PHE H . . 5.000 4.257 4.223 4.330 . 0 0 "[ . 1 ]" 1
358 1 23 PHE H 1 23 PHE QE . . 4.040 4.032 4.019 4.041 0.001 11 0 "[ . 1 ]" 1
359 1 22 THR HA 1 23 PHE H . . 3.050 2.159 2.145 2.169 . 0 0 "[ . 1 ]" 1
360 1 22 THR MG 1 23 PHE H . . 3.480 3.037 2.943 3.095 . 0 0 "[ . 1 ]" 1
361 1 23 PHE H 1 24 ILE H . . 4.750 4.579 4.539 4.599 . 0 0 "[ . 1 ]" 1
362 1 15 ASN HD22 1 24 ILE H . . 4.160 3.690 3.576 3.791 . 0 0 "[ . 1 ]" 1
363 1 23 PHE HA 1 24 ILE H . . 3.340 2.171 2.148 2.188 . 0 0 "[ . 1 ]" 1
364 1 7 CYS HB2 1 24 ILE H . . 5.320 5.137 5.074 5.244 . 0 0 "[ . 1 ]" 1
365 1 17 TYR HB2 1 24 ILE H . . 5.060 3.660 3.608 3.745 . 0 0 "[ . 1 ]" 1
366 1 24 ILE H 1 24 ILE HG12 . . 3.350 2.131 2.056 2.194 . 0 0 "[ . 1 ]" 1
367 1 24 ILE H 1 24 ILE MD . . 3.960 3.193 3.128 3.298 . 0 0 "[ . 1 ]" 1
368 1 24 ILE H 1 25 CYS H . . 3.350 2.628 2.600 2.716 . 0 0 "[ . 1 ]" 1
369 1 17 TYR HA 1 25 CYS H . . 4.820 4.206 4.156 4.240 . 0 0 "[ . 1 ]" 1
370 1 23 PHE HA 1 25 CYS H . . 4.630 4.553 4.506 4.603 . 0 0 "[ . 1 ]" 1
371 1 24 ILE HG12 1 25 CYS H . . 3.970 3.814 3.796 3.831 . 0 0 "[ . 1 ]" 1
372 1 24 ILE MD 1 25 CYS H . . 4.490 4.473 4.463 4.480 . 0 0 "[ . 1 ]" 1
373 1 25 CYS HA 1 26 GLU H . . 3.310 2.434 2.403 2.450 . 0 0 "[ . 1 ]" 1
374 1 26 GLU HA 1 27 GLY H . . 3.560 2.498 2.457 2.534 . 0 0 "[ . 1 ]" 1
375 1 26 GLU HG3 1 27 GLY H . . 5.000 4.268 3.849 4.736 . 0 0 "[ . 1 ]" 1
376 1 26 GLU HG2 1 27 GLY H . . 5.000 4.690 4.508 4.841 . 0 0 "[ . 1 ]" 1
377 1 27 GLY H 1 28 GLU H . . 4.760 3.084 2.829 3.205 . 0 0 "[ . 1 ]" 1
378 1 29 SER H 1 29 SER HB3 . . 3.700 3.324 2.391 3.570 . 0 0 "[ . 1 ]" 1
379 1 29 SER H 1 29 SER HB2 . . 3.700 2.806 2.173 3.578 . 0 0 "[ . 1 ]" 1
380 1 29 SER H 1 35 LYS HB2 . . 5.030 4.972 4.718 5.034 0.004 4 0 "[ . 1 ]" 1
381 1 12 LYS HB2 1 29 SER H . . 5.310 5.189 4.994 5.318 0.008 7 0 "[ . 1 ]" 1
382 1 30 ASP H 1 35 LYS H . . 4.980 4.829 4.687 4.954 . 0 0 "[ . 1 ]" 1
383 1 29 SER HA 1 30 ASP H . . 3.200 2.402 2.341 2.410 . 0 0 "[ . 1 ]" 1
384 1 30 ASP H 1 34 PRO HA . . 4.470 3.276 2.874 3.558 . 0 0 "[ . 1 ]" 1
385 1 30 ASP H 1 30 ASP HB2 . . 3.790 2.426 2.126 3.587 . 0 0 "[ . 1 ]" 1
386 1 30 ASP H 1 30 ASP HB3 . . 3.790 3.341 2.886 3.563 . 0 0 "[ . 1 ]" 1
387 1 12 LYS HB3 1 30 ASP H . . 4.890 4.811 4.553 4.894 0.004 8 0 "[ . 1 ]" 1
388 1 12 LYS HB2 1 30 ASP H . . 4.650 3.441 3.126 3.606 . 0 0 "[ . 1 ]" 1
389 1 32 ASN H 1 33 ASN H . . 3.170 2.889 2.766 2.915 . 0 0 "[ . 1 ]" 1
390 1 32 ASN H 1 34 PRO HD3 . . 5.140 4.000 3.841 4.131 . 0 0 "[ . 1 ]" 1
391 1 31 PRO HG2 1 32 ASN H . . 3.700 2.322 2.145 2.374 . 0 0 "[ . 1 ]" 1
392 1 31 PRO HG2 1 32 ASN HD22 . . 5.500 4.103 3.463 4.615 . 0 0 "[ . 1 ]" 1
393 1 31 PRO HG2 1 32 ASN HD21 . . 5.500 4.226 2.718 5.315 . 0 0 "[ . 1 ]" 1
394 1 33 ASN H 1 34 PRO HD3 . . 3.720 2.962 2.856 3.103 . 0 0 "[ . 1 ]" 1
395 1 31 PRO HA 1 33 ASN H . . 4.970 4.603 4.299 4.729 . 0 0 "[ . 1 ]" 1
396 1 31 PRO HG2 1 33 ASN H . . 5.320 5.188 5.029 5.267 . 0 0 "[ . 1 ]" 1
397 1 34 PRO HA 1 35 LYS H . . 2.990 2.343 2.216 2.597 . 0 0 "[ . 1 ]" 1
398 1 35 LYS H 1 35 LYS HB2 . . 3.310 2.470 2.289 2.560 . 0 0 "[ . 1 ]" 1
399 1 35 LYS HB2 1 36 ALA H . . 3.340 2.906 2.102 3.172 . 0 0 "[ . 1 ]" 1
400 1 36 ALA H 1 36 ALA MB . . 3.040 2.213 2.029 2.729 . 0 0 "[ . 1 ]" 1
401 1 36 ALA HA 1 37 CYS H . . 2.810 2.168 2.149 2.176 . 0 0 "[ . 1 ]" 1
402 1 37 CYS H 1 38 PRO HD2 . . 4.880 4.801 4.796 4.811 . 0 0 "[ . 1 ]" 1
403 1 37 CYS H 1 37 CYS HB2 . . 3.750 2.744 2.659 2.904 . 0 0 "[ . 1 ]" 1
404 1 37 CYS H 1 37 CYS HB3 . . 4.050 3.807 3.766 3.900 . 0 0 "[ . 1 ]" 1
405 1 36 ALA MB 1 37 CYS H . . 3.620 3.437 3.346 3.469 . 0 0 "[ . 1 ]" 1
406 1 38 PRO HA 1 39 ARG H . . 3.150 2.396 2.233 2.494 . 0 0 "[ . 1 ]" 1
407 1 14 CYS HA 1 15 ASN H . . 3.180 2.517 2.184 2.628 . 0 0 "[ . 1 ]" 1
408 1 15 ASN H 1 15 ASN HB3 . . 3.830 2.631 2.376 2.748 . 0 0 "[ . 1 ]" 1
409 1 39 ARG H 1 39 ARG HB2 . . 3.290 2.376 2.181 2.491 . 0 0 "[ . 1 ]" 1
410 1 39 ARG H 1 39 ARG HB3 . . 3.810 3.586 3.450 3.671 . 0 0 "[ . 1 ]" 1
411 1 39 ARG H 1 40 ASN H . . 3.470 2.089 1.898 2.351 . 0 0 "[ . 1 ]" 1
412 1 39 ARG HB3 1 40 ASN H . . 3.720 3.487 3.229 3.613 . 0 0 "[ . 1 ]" 1
413 1 39 ARG HB2 1 40 ASN H . . 4.090 2.836 2.602 3.065 . 0 0 "[ . 1 ]" 1
414 1 40 ASN HA 1 41 CYS H . . 3.200 2.479 2.397 2.522 . 0 0 "[ . 1 ]" 1
415 1 41 CYS HA 1 42 ASP H . . 3.400 2.275 2.239 2.318 . 0 0 "[ . 1 ]" 1
416 1 42 ASP H 1 43 PRO HD2 . . 4.730 4.364 4.359 4.369 . 0 0 "[ . 1 ]" 1
417 1 41 CYS H 1 42 ASP H . . 5.500 4.587 4.581 4.591 . 0 0 "[ . 1 ]" 1
418 1 42 ASP HA 1 44 ASN H . . 5.060 3.193 3.186 3.223 . 0 0 "[ . 1 ]" 1
419 1 43 PRO HD2 1 44 ASN H . . 3.880 2.833 2.767 2.853 . 0 0 "[ . 1 ]" 1
420 1 44 ASN H 1 45 ILE HG13 . . 5.500 5.147 5.062 5.216 . 0 0 "[ . 1 ]" 1
421 1 44 ASN H 1 45 ILE MD . . 4.410 3.734 3.626 3.847 . 0 0 "[ . 1 ]" 1
422 1 44 ASN H 1 45 ILE H . . 3.420 2.545 2.543 2.547 . 0 0 "[ . 1 ]" 1
423 1 45 ILE H 1 46 ALA H . . 4.900 4.484 4.464 4.504 . 0 0 "[ . 1 ]" 1
424 1 43 PRO HD2 1 45 ILE H . . 5.240 5.065 4.931 5.105 . 0 0 "[ . 1 ]" 1
425 1 45 ILE H 1 45 ILE HG13 . . 3.800 3.109 3.039 3.172 . 0 0 "[ . 1 ]" 1
426 1 45 ILE H 1 45 ILE HB . . 3.370 2.406 2.391 2.415 . 0 0 "[ . 1 ]" 1
427 1 45 ILE H 1 45 ILE MD . . 3.390 2.520 2.353 2.669 . 0 0 "[ . 1 ]" 1
428 1 45 ILE H 1 45 ILE MG . . 4.140 3.742 3.734 3.746 . 0 0 "[ . 1 ]" 1
429 1 18 SER HA 1 46 ALA H . . 3.780 3.273 3.241 3.321 . 0 0 "[ . 1 ]" 1
430 1 19 ALA HA 1 46 ALA H . . 5.050 3.428 3.372 3.558 . 0 0 "[ . 1 ]" 1
431 1 45 ILE HA 1 46 ALA H . . 3.250 2.145 2.141 2.153 . 0 0 "[ . 1 ]" 1
432 1 46 ALA H 1 46 ALA MB . . 3.420 2.070 2.063 2.090 . 0 0 "[ . 1 ]" 1
433 1 45 ILE MG 1 46 ALA H . . 3.920 2.665 2.453 2.762 . 0 0 "[ . 1 ]" 1
434 1 45 ILE HG12 1 46 ALA H . . 4.970 4.874 4.732 4.947 . 0 0 "[ . 1 ]" 1
435 1 17 TYR H 1 47 TYR H . . 4.340 3.723 3.668 3.879 . 0 0 "[ . 1 ]" 1
436 1 46 ALA H 1 47 TYR H . . 3.080 2.664 2.607 2.691 . 0 0 "[ . 1 ]" 1
437 1 17 TYR QD 1 47 TYR H . . 3.900 2.805 2.755 2.834 . 0 0 "[ . 1 ]" 1
438 1 45 ILE HA 1 47 TYR H . . 4.240 4.197 4.120 4.246 0.006 8 0 "[ . 1 ]" 1
439 1 47 TYR H 1 47 TYR HB3 . . 3.820 3.568 3.553 3.583 . 0 0 "[ . 1 ]" 1
440 1 46 ALA MB 1 47 TYR H . . 3.360 2.428 2.402 2.477 . 0 0 "[ . 1 ]" 1
441 1 17 TYR HB3 1 47 TYR H . . 5.500 5.524 5.517 5.538 0.038 10 0 "[ . 1 ]" 1
442 1 45 ILE MG 1 47 TYR H . . 3.680 2.522 2.490 2.565 . 0 0 "[ . 1 ]" 1
443 1 45 ILE HG12 1 47 TYR H . . 5.500 5.504 5.456 5.516 0.016 10 0 "[ . 1 ]" 1
444 1 19 ALA HA 1 47 TYR H . . 5.390 5.336 5.297 5.389 . 0 0 "[ . 1 ]" 1
445 1 47 TYR HA 1 48 SER H . . 3.280 2.447 2.431 2.497 . 0 0 "[ . 1 ]" 1
446 1 47 TYR HB3 1 48 SER H . . 3.680 3.637 3.573 3.658 . 0 0 "[ . 1 ]" 1
447 1 3 LEU HB3 1 48 SER H . . 4.680 4.251 4.083 4.604 . 0 0 "[ . 1 ]" 1
448 1 48 SER H 1 49 LEU MD2 . . 4.000 3.943 3.930 3.967 . 0 0 "[ . 1 ]" 1
449 1 48 SER HA 1 49 LEU H . . 3.410 2.291 2.267 2.375 . 0 0 "[ . 1 ]" 1
450 1 49 LEU HA 1 50 CYS H . . 3.010 2.185 2.184 2.187 . 0 0 "[ . 1 ]" 1
451 1 49 LEU HB2 1 50 CYS H . . 4.460 4.436 4.430 4.456 . 0 0 "[ . 1 ]" 1
452 1 49 LEU MD1 1 50 CYS H . . 3.930 3.699 3.638 3.720 . 0 0 "[ . 1 ]" 1
453 1 2 ARG HA 1 2 ARG QD . . 3.980 3.219 2.003 3.955 . 0 0 "[ . 1 ]" 1
454 1 2 ARG QB 1 2 ARG QD . . 3.150 2.168 2.026 2.375 . 0 0 "[ . 1 ]" 1
455 1 3 LEU MD2 1 48 SER QB . . 5.340 3.935 3.846 4.100 . 0 0 "[ . 1 ]" 1
456 1 5 THR HA 1 6 ASN QB . . 5.340 3.965 3.949 3.971 . 0 0 "[ . 1 ]" 1
457 1 5 THR MG 1 48 SER QB . . 4.660 3.027 2.848 3.269 . 0 0 "[ . 1 ]" 1
458 1 6 ASN HA 1 6 ASN QB . . 2.600 2.400 2.355 2.452 . 0 0 "[ . 1 ]" 1
459 1 6 ASN HA 1 6 ASN QD . . 4.530 3.993 3.801 4.092 . 0 0 "[ . 1 ]" 1
460 1 6 ASN QB 1 9 ALA H . . 4.210 2.362 2.165 2.497 . 0 0 "[ . 1 ]" 1
461 1 6 ASN QB 1 45 ILE MD . . 4.210 3.562 3.466 3.651 . 0 0 "[ . 1 ]" 1
462 1 6 ASN QD 1 7 CYS H . . 4.990 4.145 3.769 4.505 . 0 0 "[ . 1 ]" 1
463 1 6 ASN QD 1 8 CYS H . . 4.560 3.257 2.705 3.950 . 0 0 "[ . 1 ]" 1
464 1 6 ASN QD 1 9 ALA H . . 5.000 3.318 2.581 4.018 . 0 0 "[ . 1 ]" 1
465 1 6 ASN QD 1 9 ALA MB . . 4.310 3.623 3.135 4.005 . 0 0 "[ . 1 ]" 1
466 1 6 ASN QD 1 38 PRO QG . . 4.030 2.006 1.803 2.738 . 0 0 "[ . 1 ]" 1
467 1 6 ASN QD 1 38 PRO HD3 . . 5.310 3.780 3.388 4.343 . 0 0 "[ . 1 ]" 1
468 1 7 CYS HA 1 10 GLY QA . . 5.310 3.340 3.214 3.502 . 0 0 "[ . 1 ]" 1
469 1 8 CYS H 1 28 GLU QG . . 5.330 4.548 3.811 5.262 . 0 0 "[ . 1 ]" 1
470 1 9 ALA H 1 28 GLU QG . . 4.990 4.918 4.775 5.006 0.016 11 0 "[ . 1 ]" 1
471 1 9 ALA MB 1 10 GLY QA . . 5.160 3.962 3.923 3.989 . 0 0 "[ . 1 ]" 1
472 1 10 GLY QA 1 11 ARG HA . . 5.340 3.971 3.961 3.982 . 0 0 "[ . 1 ]" 1
473 1 10 GLY QA 1 11 ARG HG2 . . 5.080 3.250 3.184 3.367 . 0 0 "[ . 1 ]" 1
474 1 10 GLY QA 1 16 TYR QE . . 3.810 2.760 2.517 3.105 . 0 0 "[ . 1 ]" 1
475 1 11 ARG HA 1 11 ARG QD . . 4.180 2.838 2.478 3.250 . 0 0 "[ . 1 ]" 1
476 1 11 ARG HA 1 31 PRO QD . . 3.790 2.418 2.002 2.814 . 0 0 "[ . 1 ]" 1
477 1 11 ARG QB 1 11 ARG QD . . 3.080 2.198 1.964 2.401 . 0 0 "[ . 1 ]" 1
478 1 11 ARG QB 1 14 CYS HB2 . . 4.640 3.058 2.697 3.228 . 0 0 "[ . 1 ]" 1
479 1 11 ARG QB 1 31 PRO QD . . 4.660 3.357 3.065 3.638 . 0 0 "[ . 1 ]" 1
480 1 11 ARG QD 1 31 PRO HB3 . . 4.910 2.596 1.986 3.660 . 0 0 "[ . 1 ]" 1
481 1 11 ARG QD 1 31 PRO HG2 . . 3.880 3.701 3.413 3.881 0.001 6 0 "[ . 1 ]" 1
482 1 11 ARG QD 1 31 PRO QD . . 4.540 2.919 2.471 3.313 . 0 0 "[ . 1 ]" 1
483 1 12 LYS HB2 1 12 LYS QG . . 2.560 2.297 2.143 2.511 . 0 0 "[ . 1 ]" 1
484 1 12 LYS HB2 1 12 LYS QD . . 3.630 2.628 2.016 3.360 . 0 0 "[ . 1 ]" 1
485 1 12 LYS HB2 1 12 LYS QE . . 3.950 3.643 3.058 3.947 . 0 0 "[ . 1 ]" 1
486 1 12 LYS HB2 1 30 ASP QB . . 4.440 3.507 2.638 3.829 . 0 0 "[ . 1 ]" 1
487 1 12 LYS HB2 1 31 PRO QD . . 5.090 3.713 3.393 3.951 . 0 0 "[ . 1 ]" 1
488 1 12 LYS HB3 1 12 LYS QE . . 3.680 2.891 2.116 3.672 . 0 0 "[ . 1 ]" 1
489 1 12 LYS HB3 1 13 GLY QA . . 4.810 4.435 4.391 4.472 . 0 0 "[ . 1 ]" 1
490 1 12 LYS HB3 1 30 ASP QB . . 4.210 3.892 3.024 4.180 . 0 0 "[ . 1 ]" 1
491 1 12 LYS QG 1 13 GLY QA . . 4.400 3.581 3.326 3.936 . 0 0 "[ . 1 ]" 1
492 1 12 LYS QG 1 14 CYS H . . 5.260 4.930 4.814 5.027 . 0 0 "[ . 1 ]" 1
493 1 12 LYS QD 1 31 PRO QD . . 5.180 4.885 4.331 5.182 0.002 11 0 "[ . 1 ]" 1
494 1 14 CYS HA 1 50 CYS QB . . 3.540 3.211 1.947 3.531 . 0 0 "[ . 1 ]" 1
495 1 14 CYS HB2 1 48 SER QB . . 4.500 4.299 4.011 4.384 . 0 0 "[ . 1 ]" 1
496 1 14 CYS HB3 1 48 SER QB . . 4.180 3.057 2.785 3.164 . 0 0 "[ . 1 ]" 1
497 1 15 ASN HA 1 26 GLU QB . . 4.790 2.426 2.160 2.590 . 0 0 "[ . 1 ]" 1
498 1 15 ASN HA 1 26 GLU QG . . 4.910 4.351 4.165 4.553 . 0 0 "[ . 1 ]" 1
499 1 15 ASN HA 1 48 SER QB . . 5.280 5.139 5.012 5.268 . 0 0 "[ . 1 ]" 1
500 1 16 TYR HA 1 48 SER QB . . 3.950 3.692 3.519 3.800 . 0 0 "[ . 1 ]" 1
501 1 16 TYR QD 1 48 SER QB . . 3.970 2.896 2.701 3.126 . 0 0 "[ . 1 ]" 1
502 1 16 TYR QE 1 48 SER QB . . 3.630 2.365 2.239 2.568 . 0 0 "[ . 1 ]" 1
503 1 17 TYR H 1 48 SER QB . . 5.340 5.239 5.095 5.345 0.005 10 0 "[ . 1 ]" 1
504 1 17 TYR HA 1 18 SER QB . . 5.340 4.161 4.131 4.199 . 0 0 "[ . 1 ]" 1
505 1 18 SER H 1 18 SER QB . . 3.470 2.230 2.198 2.252 . 0 0 "[ . 1 ]" 1
506 1 18 SER HA 1 18 SER QB . . 2.610 2.356 2.169 2.456 . 0 0 "[ . 1 ]" 1
507 1 18 SER HA 1 44 ASN QB . . 4.230 3.743 3.577 4.010 . 0 0 "[ . 1 ]" 1
508 1 18 SER QB 1 19 ALA H . . 3.540 2.635 2.268 2.811 . 0 0 "[ . 1 ]" 1
509 1 18 SER QB 1 19 ALA MB . . 4.340 4.165 3.900 4.281 . 0 0 "[ . 1 ]" 1
510 1 18 SER QB 1 20 ASP H . . 4.180 3.253 2.963 3.536 . 0 0 "[ . 1 ]" 1
511 1 18 SER QB 1 22 THR MG . . 4.510 3.401 3.315 3.543 . 0 0 "[ . 1 ]" 1
512 1 18 SER QB 1 24 ILE MD . . 3.530 1.967 1.917 2.033 . 0 0 "[ . 1 ]" 1
513 1 18 SER QB 1 44 ASN QB . . 4.410 3.981 3.355 4.398 . 0 0 "[ . 1 ]" 1
514 1 18 SER QB 1 45 ILE MD . . 5.340 5.258 4.955 5.343 0.003 1 0 "[ . 1 ]" 1
515 1 18 SER QB 1 46 ALA H . . 5.200 4.961 4.857 5.061 . 0 0 "[ . 1 ]" 1
516 1 18 SER QB 1 46 ALA MB . . 5.340 5.162 5.102 5.254 . 0 0 "[ . 1 ]" 1
517 1 19 ALA H 1 44 ASN QB . . 5.110 4.321 4.058 4.927 . 0 0 "[ . 1 ]" 1
518 1 19 ALA MB 1 44 ASN QB . . 5.340 4.728 4.497 5.124 . 0 0 "[ . 1 ]" 1
519 1 22 THR MG 1 23 PHE QB . . 5.020 4.493 4.433 4.530 . 0 0 "[ . 1 ]" 1
520 1 23 PHE H 1 23 PHE QB . . 3.240 2.441 2.432 2.451 . 0 0 "[ . 1 ]" 1
521 1 24 ILE MG 1 44 ASN QB . . 5.340 4.807 4.668 5.243 . 0 0 "[ . 1 ]" 1
522 1 24 ILE MD 1 44 ASN QB . . 3.710 3.483 3.318 3.695 . 0 0 "[ . 1 ]" 1
523 1 25 CYS H 1 26 GLU QG . . 4.990 4.965 4.923 4.994 0.004 8 0 "[ . 1 ]" 1
524 1 25 CYS HA 1 26 GLU QB . . 4.920 4.371 4.355 4.389 . 0 0 "[ . 1 ]" 1
525 1 25 CYS HA 1 26 GLU QG . . 3.470 3.342 3.306 3.403 . 0 0 "[ . 1 ]" 1
526 1 26 GLU H 1 26 GLU QG . . 3.590 2.291 2.247 2.331 . 0 0 "[ . 1 ]" 1
527 1 26 GLU HA 1 28 GLU QB . . 4.590 4.490 4.056 4.600 0.010 8 0 "[ . 1 ]" 1
528 1 26 GLU QG 1 27 GLY H . . 4.400 3.918 3.690 4.176 . 0 0 "[ . 1 ]" 1
529 1 27 GLY H 1 28 GLU QB . . 4.820 4.682 4.469 4.837 0.017 8 0 "[ . 1 ]" 1
530 1 27 GLY QA 1 28 GLU H . . 3.080 2.471 2.388 2.746 . 0 0 "[ . 1 ]" 1
531 1 27 GLY QA 1 28 GLU HA . . 4.700 4.029 4.004 4.132 . 0 0 "[ . 1 ]" 1
532 1 28 GLU H 1 28 GLU QB . . 3.530 2.542 2.064 2.889 . 0 0 "[ . 1 ]" 1
533 1 28 GLU H 1 28 GLU QG . . 3.930 3.128 2.499 3.944 0.014 7 0 "[ . 1 ]" 1
534 1 28 GLU HA 1 29 SER QB . . 5.340 4.833 4.386 5.022 . 0 0 "[ . 1 ]" 1
535 1 28 GLU QG 1 29 SER H . . 4.180 3.122 2.417 3.699 . 0 0 "[ . 1 ]" 1
536 1 29 SER HA 1 34 PRO QB . . 5.340 4.850 4.534 5.126 . 0 0 "[ . 1 ]" 1
537 1 29 SER HA 1 35 LYS QG . . 4.840 4.353 4.037 4.598 . 0 0 "[ . 1 ]" 1
538 1 29 SER QB 1 34 PRO HA . . 3.530 1.935 1.891 2.004 . 0 0 "[ . 1 ]" 1
539 1 29 SER QB 1 34 PRO QB . . 4.550 2.415 2.057 3.207 . 0 0 "[ . 1 ]" 1
540 1 29 SER QB 1 34 PRO QG . . 4.820 4.205 3.887 4.818 . 0 0 "[ . 1 ]" 1
541 1 29 SER QB 1 35 LYS HA . . 4.990 4.421 4.109 4.614 . 0 0 "[ . 1 ]" 1
542 1 29 SER QB 1 35 LYS HB2 . . 4.260 3.580 3.165 3.840 . 0 0 "[ . 1 ]" 1
543 1 30 ASP H 1 30 ASP QB . . 3.250 2.261 2.104 2.786 . 0 0 "[ . 1 ]" 1
544 1 30 ASP H 1 31 PRO QD . . 5.100 4.368 4.362 4.373 . 0 0 "[ . 1 ]" 1
545 1 30 ASP HA 1 31 PRO QD . . 2.530 2.137 2.114 2.147 . 0 0 "[ . 1 ]" 1
546 1 30 ASP QB 1 31 PRO QD . . 3.740 2.096 1.935 2.224 . 0 0 "[ . 1 ]" 1
547 1 31 PRO HG2 1 32 ASN QD . . 4.640 3.622 2.662 4.342 . 0 0 "[ . 1 ]" 1
548 1 31 PRO QD 1 32 ASN H . . 3.960 2.604 2.601 2.621 . 0 0 "[ . 1 ]" 1
549 1 32 ASN QB 1 33 ASN H . . 3.740 2.462 2.252 3.241 . 0 0 "[ . 1 ]" 1
550 1 33 ASN H 1 33 ASN QB . . 3.540 2.859 2.713 3.280 . 0 0 "[ . 1 ]" 1
551 1 33 ASN HA 1 33 ASN QB . . 2.610 2.375 2.172 2.485 . 0 0 "[ . 1 ]" 1
552 1 33 ASN HA 1 34 PRO QB . . 5.210 4.799 4.778 4.824 . 0 0 "[ . 1 ]" 1
553 1 33 ASN HA 1 34 PRO QG . . 4.150 3.904 3.883 3.929 . 0 0 "[ . 1 ]" 1
554 1 33 ASN QB 1 34 PRO HD2 . . 4.520 4.077 3.861 4.192 . 0 0 "[ . 1 ]" 1
555 1 33 ASN QB 1 34 PRO HD3 . . 5.060 4.450 4.435 4.468 . 0 0 "[ . 1 ]" 1
556 1 34 PRO HA 1 35 LYS QG . . 4.160 3.715 3.447 4.075 . 0 0 "[ . 1 ]" 1
557 1 34 PRO QB 1 35 LYS H . . 4.000 2.695 2.125 3.008 . 0 0 "[ . 1 ]" 1
558 1 34 PRO QG 1 35 LYS H . . 4.550 4.268 3.823 4.495 . 0 0 "[ . 1 ]" 1
559 1 34 PRO QG 1 37 CYS HB2 . . 4.560 3.970 3.725 4.129 . 0 0 "[ . 1 ]" 1
560 1 34 PRO QG 1 37 CYS HB3 . . 5.350 5.231 4.948 5.360 0.010 6 0 "[ . 1 ]" 1
561 1 35 LYS H 1 35 LYS QG . . 3.550 2.371 2.169 2.770 . 0 0 "[ . 1 ]" 1
562 1 35 LYS HA 1 35 LYS QG . . 3.130 2.528 2.338 2.865 . 0 0 "[ . 1 ]" 1
563 1 35 LYS HA 1 35 LYS QE . . 4.740 4.213 3.513 4.737 . 0 0 "[ . 1 ]" 1
564 1 35 LYS HB2 1 35 LYS QE . . 3.770 2.960 1.991 3.554 . 0 0 "[ . 1 ]" 1
565 1 35 LYS QE 1 35 LYS QG . . 3.260 2.375 1.969 2.688 . 0 0 "[ . 1 ]" 1
566 1 37 CYS HA 1 38 PRO QB . . 5.020 4.580 4.567 4.585 . 0 0 "[ . 1 ]" 1
567 1 38 PRO HA 1 39 ARG QD . . 5.340 4.568 3.360 5.352 0.012 5 0 "[ . 1 ]" 1
568 1 39 ARG HA 1 39 ARG QG . . 3.690 2.658 2.304 2.881 . 0 0 "[ . 1 ]" 1
569 1 39 ARG HA 1 39 ARG QD . . 3.390 2.298 1.994 3.192 . 0 0 "[ . 1 ]" 1
570 1 39 ARG HB2 1 39 ARG QG . . 2.420 2.221 2.164 2.376 . 0 0 "[ . 1 ]" 1
571 1 39 ARG HB2 1 40 ASN QB . . 5.290 4.631 4.361 5.279 . 0 0 "[ . 1 ]" 1
572 1 39 ARG HB3 1 39 ARG QD . . 3.540 3.020 2.324 3.360 . 0 0 "[ . 1 ]" 1
573 1 39 ARG HB3 1 40 ASN QB . . 5.300 5.104 4.817 5.301 0.001 10 0 "[ . 1 ]" 1
574 1 40 ASN H 1 40 ASN QB . . 3.210 2.272 2.137 2.564 . 0 0 "[ . 1 ]" 1
575 1 40 ASN HA 1 40 ASN QB . . 2.570 2.412 2.184 2.514 . 0 0 "[ . 1 ]" 1
576 1 40 ASN QB 1 41 CYS H . . 3.980 2.563 2.160 3.231 . 0 0 "[ . 1 ]" 1
577 1 42 ASP HA 1 43 PRO QG . . 4.090 3.823 3.822 3.825 . 0 0 "[ . 1 ]" 1
578 1 44 ASN H 1 44 ASN QB . . 3.490 2.375 2.125 2.677 . 0 0 "[ . 1 ]" 1
579 1 44 ASN H 1 44 ASN QD . . 4.500 3.482 1.959 4.479 . 0 0 "[ . 1 ]" 1
580 1 44 ASN QB 1 44 ASN QD . . 3.100 2.180 2.064 2.450 . 0 0 "[ . 1 ]" 1
581 1 44 ASN QB 1 45 ILE H . . 3.730 2.940 2.792 3.531 . 0 0 "[ . 1 ]" 1
582 1 48 SER QB 1 49 LEU H . . 3.760 2.906 2.814 3.006 . 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 12
_Distance_constraint_stats_list.Viol_count 78
_Distance_constraint_stats_list.Viol_total 90.464
_Distance_constraint_stats_list.Viol_max 0.157
_Distance_constraint_stats_list.Viol_rms 0.0572
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0623
_Distance_constraint_stats_list.Viol_average_violations_only 0.1054
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 4 CYS 2.121 0.112 7 0 "[ . 1 ]"
1 7 CYS 1.601 0.157 10 0 "[ . 1 ]"
1 8 CYS 2.503 0.123 6 0 "[ . 1 ]"
1 14 CYS 1.999 0.130 10 0 "[ . 1 ]"
1 25 CYS 1.601 0.157 10 0 "[ . 1 ]"
1 37 CYS 2.503 0.123 6 0 "[ . 1 ]"
1 41 CYS 2.121 0.112 7 0 "[ . 1 ]"
1 50 CYS 1.999 0.130 10 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 4 CYS SG 1 41 CYS SG . . 2.000 1.996 1.986 2.004 0.004 7 0 "[ . 1 ]" 2
2 1 4 CYS SG 1 41 CYS CB . . 3.000 3.098 3.090 3.112 0.112 7 0 "[ . 1 ]" 2
3 1 4 CYS CB 1 41 CYS SG . . 3.000 3.094 3.052 3.111 0.111 7 0 "[ . 1 ]" 2
4 1 7 CYS SG 1 25 CYS SG . . 2.000 1.980 1.976 1.987 . 0 0 "[ . 1 ]" 2
5 1 7 CYS SG 1 25 CYS CB . . 3.000 3.146 3.137 3.157 0.157 10 0 "[ . 1 ]" 2
6 1 7 CYS CB 1 25 CYS SG . . 3.000 2.972 2.963 2.979 . 0 0 "[ . 1 ]" 2
7 1 8 CYS SG 1 37 CYS SG . . 2.000 1.977 1.965 1.988 . 0 0 "[ . 1 ]" 2
8 1 8 CYS SG 1 37 CYS CB . . 3.000 3.115 3.102 3.123 0.123 6 0 "[ . 1 ]" 2
9 1 8 CYS CB 1 37 CYS SG . . 3.000 3.113 3.105 3.119 0.119 1 0 "[ . 1 ]" 2
10 1 14 CYS SG 1 50 CYS SG . . 2.000 1.991 1.977 2.001 0.001 3 0 "[ . 1 ]" 2
11 1 14 CYS SG 1 50 CYS CB . . 3.000 3.115 3.103 3.130 0.130 10 0 "[ . 1 ]" 2
12 1 14 CYS CB 1 50 CYS SG . . 3.000 3.066 2.998 3.109 0.109 10 0 "[ . 1 ]" 2
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