NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
595491 |
2msy   |
25142 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2msy
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 594
_Distance_constraint_stats_list.Viol_count 1160
_Distance_constraint_stats_list.Viol_total 38979.426
_Distance_constraint_stats_list.Viol_max 39.856
_Distance_constraint_stats_list.Viol_rms 1.8738
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1641
_Distance_constraint_stats_list.Viol_average_violations_only 1.6801
_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 ASN 0.044 0.030 6 0 "[ . 1 . 2]"
1 3 TRP 1754.531 39.856 8 20 [*******+********-***]
1 4 ILE 0.011 0.011 16 0 "[ . 1 . 2]"
1 5 HIS 0.068 0.055 5 0 "[ . 1 . 2]"
1 6 ALA 0.116 0.039 3 0 "[ . 1 . 2]"
1 10 ARG 0.053 0.024 4 0 "[ . 1 . 2]"
1 11 LYS 0.053 0.024 4 0 "[ . 1 . 2]"
1 12 LYS 0.283 0.104 1 0 "[ . 1 . 2]"
1 13 ARG 0.149 0.102 12 0 "[ . 1 . 2]"
1 14 CYS 0.109 0.102 12 0 "[ . 1 . 2]"
1 15 PRO 3.013 0.161 7 0 "[ . 1 . 2]"
1 16 TYR 3.300 0.161 7 0 "[ . 1 . 2]"
1 17 THR 1.892 0.206 2 0 "[ . 1 . 2]"
1 18 LYS 0.181 0.044 14 0 "[ . 1 . 2]"
1 19 TYR 1.796 0.161 3 0 "[ . 1 . 2]"
1 20 GLN 1.573 0.206 2 0 "[ . 1 . 2]"
1 21 THR 0.663 0.039 19 0 "[ . 1 . 2]"
1 22 LEU 2.321 0.089 12 0 "[ . 1 . 2]"
1 23 GLU 2.950 0.109 11 0 "[ . 1 . 2]"
1 24 LEU 0.421 0.048 17 0 "[ . 1 . 2]"
1 25 GLU 0.159 0.024 7 0 "[ . 1 . 2]"
1 26 LYS 2.093 0.331 12 0 "[ . 1 . 2]"
1 27 GLU 1.714 0.233 7 0 "[ . 1 . 2]"
1 28 PHE 7.144 0.389 2 0 "[ . 1 . 2]"
1 29 LEU 49.806 3.237 9 20 [********+********-**]
1 30 PHE 72.282 5.234 1 20 [+*****************-*]
1 31 ASN 3.069 0.259 13 0 "[ . 1 . 2]"
1 32 MET 41.648 1.374 9 20 [***-****+***********]
1 33 TYR 34.122 1.374 9 20 [***-****+***********]
1 34 LEU 114.487 5.234 1 20 [+****************-**]
1 35 THR 0.688 0.099 9 0 "[ . 1 . 2]"
1 36 ARG 1.125 0.141 6 0 "[ . 1 . 2]"
1 37 ASP 1.305 0.077 12 0 "[ . 1 . 2]"
1 38 ARG 0.670 0.044 17 0 "[ . 1 . 2]"
1 39 ARG 0.552 0.062 12 0 "[ . 1 . 2]"
1 40 TYR 0.966 0.057 10 0 "[ . 1 . 2]"
1 41 GLU 0.333 0.033 13 0 "[ . 1 . 2]"
1 42 VAL 1.991 0.057 10 0 "[ . 1 . 2]"
1 43 ALA 2.273 0.076 20 0 "[ . 1 . 2]"
1 44 ARG 1.815 0.056 13 0 "[ . 1 . 2]"
1 45 VAL 2.441 0.076 20 0 "[ . 1 . 2]"
1 46 LEU 3.091 0.109 11 0 "[ . 1 . 2]"
1 47 ASN 1.057 0.054 15 0 "[ . 1 . 2]"
1 48 LEU 1.113 0.054 15 0 "[ . 1 . 2]"
1 49 THR 876.717 38.214 8 20 [******-+************]
1 50 GLU 0.106 0.037 8 0 "[ . 1 . 2]"
1 51 ARG 489.357 39.856 8 20 [******-+************]
1 52 GLN 390.457 32.110 8 20 [*******+********-***]
1 53 VAL 0.549 0.046 10 0 "[ . 1 . 2]"
1 54 LYS 1.351 0.145 7 0 "[ . 1 . 2]"
1 55 ILE 0.434 0.069 3 0 "[ . 1 . 2]"
1 56 TRP 0.084 0.033 1 0 "[ . 1 . 2]"
1 57 PHE 0.025 0.024 20 0 "[ . 1 . 2]"
1 58 GLN 0.952 0.068 8 0 "[ . 1 . 2]"
1 59 ASN 0.704 0.032 4 0 "[ . 1 . 2]"
1 60 ARG 0.577 0.062 13 0 "[ . 1 . 2]"
1 61 ARG 0.581 0.081 20 0 "[ . 1 . 2]"
1 62 MET 1.331 0.068 12 0 "[ . 1 . 2]"
1 63 LYS 0.266 0.041 7 0 "[ . 1 . 2]"
1 64 MET 0.266 0.041 7 0 "[ . 1 . 2]"
1 65 LYS 0.496 0.047 6 0 "[ . 1 . 2]"
1 66 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 21 THR H 1 21 THR HB 2.325 . 2.850 2.652 2.555 2.784 . 0 0 "[ . 1 . 2]" 1
2 1 18 LYS HA 1 21 THR HB 3.250 . 4.700 4.448 4.193 4.712 0.012 15 0 "[ . 1 . 2]" 1
3 1 53 VAL HA 1 54 LYS HA 3.315 . 4.830 4.759 4.731 4.791 . 0 0 "[ . 1 . 2]" 1
4 1 52 GLN HA 1 53 VAL HA 3.430 . 5.060 4.765 4.703 4.867 . 0 0 "[ . 1 . 2]" 1
5 1 21 THR HA 1 24 LEU H 2.705 . 3.610 3.417 3.257 3.623 0.013 12 0 "[ . 1 . 2]" 1
6 1 21 THR HA 1 21 THR MG 2.535 . 3.270 3.204 3.197 3.209 . 0 0 "[ . 1 . 2]" 1
7 1 42 VAL HA 1 45 VAL HB 3.650 . 5.500 4.959 4.722 5.177 . 0 0 "[ . 1 . 2]" 1
8 1 23 GLU HB3 1 42 VAL HA 3.070 . 4.340 4.283 4.063 4.369 0.029 12 0 "[ . 1 . 2]" 1
9 1 55 ILE HA 1 58 GLN H 2.915 . 4.030 3.435 3.274 3.631 . 0 0 "[ . 1 . 2]" 1
10 1 57 PHE HA 1 58 GLN HA 3.335 . 4.870 4.843 4.789 4.894 0.024 20 0 "[ . 1 . 2]" 1
11 1 57 PHE HA 1 60 ARG H 3.040 . 4.280 3.548 3.407 4.035 . 0 0 "[ . 1 . 2]" 1
12 1 19 TYR HA 1 19 TYR QD 2.320 . 2.840 2.801 2.624 2.860 0.020 12 0 "[ . 1 . 2]" 1
13 1 19 TYR HA 1 22 LEU HB2 3.420 . 5.040 3.482 3.253 3.788 . 0 0 "[ . 1 . 2]" 1
14 1 19 TYR HA 1 22 LEU HB3 3.325 . 4.850 2.254 2.080 2.482 . 0 0 "[ . 1 . 2]" 1
15 1 19 TYR HA 1 22 LEU HG 3.325 . 4.850 4.150 3.928 4.353 . 0 0 "[ . 1 . 2]" 1
16 1 50 GLU H 1 50 GLU HA 2.345 . 2.890 2.770 2.740 2.829 . 0 0 "[ . 1 . 2]" 1
17 1 43 ALA MB 1 50 GLU HA 3.555 . 5.310 2.651 2.429 2.900 . 0 0 "[ . 1 . 2]" 1
18 1 39 ARG HB2 1 50 GLU HA 3.645 . 5.490 4.034 3.688 4.278 . 0 0 "[ . 1 . 2]" 1
19 1 50 GLU HA 1 52 GLN QB 3.650 . 5.500 5.184 4.831 5.477 . 0 0 "[ . 1 . 2]" 1
20 1 17 THR HA 1 17 THR MG 2.825 . 3.850 3.072 2.277 3.212 . 0 0 "[ . 1 . 2]" 1
21 1 39 ARG H 1 39 ARG HA 2.330 . 2.860 2.760 2.701 2.792 . 0 0 "[ . 1 . 2]" 1
22 1 51 ARG QB 1 52 GLN HA 2.970 . 4.140 3.848 3.709 3.921 . 0 0 "[ . 1 . 2]" 1
23 1 52 GLN HA 1 55 ILE HB 2.655 . 3.510 2.806 2.241 3.288 . 0 0 "[ . 1 . 2]" 1
24 1 18 LYS HA 1 21 THR MG 2.755 . 3.710 2.102 1.979 2.320 . 0 0 "[ . 1 . 2]" 1
25 1 52 GLN H 1 52 GLN HA 2.310 . 2.820 2.781 2.714 2.838 0.018 11 0 "[ . 1 . 2]" 1
26 1 51 ARG HA 1 54 LYS H 2.810 . 3.820 3.555 3.333 3.784 . 0 0 "[ . 1 . 2]" 1
27 1 20 GLN HA 1 20 GLN QG 2.795 . 3.790 2.643 2.226 3.443 . 0 0 "[ . 1 . 2]" 1
28 1 20 GLN HA 1 46 LEU MD1 2.830 . 3.860 3.471 1.797 3.873 0.013 20 0 "[ . 1 . 2]" 1
29 1 44 ARG H 1 44 ARG HA 2.355 . 2.910 2.861 2.846 2.883 . 0 0 "[ . 1 . 2]" 1
30 1 43 ALA MB 1 44 ARG HA 3.105 . 4.410 3.902 3.886 3.937 . 0 0 "[ . 1 . 2]" 1
31 1 51 ARG HA 1 55 ILE HG13 3.235 . 4.670 3.719 3.334 3.966 . 0 0 "[ . 1 . 2]" 1
32 1 27 GLU HA 1 29 LEU HG 3.085 . 4.370 4.219 4.090 4.391 0.021 7 0 "[ . 1 . 2]" 1
33 1 27 GLU HA 1 29 LEU QD 3.590 . 4.480 4.466 4.250 4.713 0.233 7 0 "[ . 1 . 2]" 1
34 1 22 LEU HB2 1 23 GLU HA 3.650 . 5.500 5.489 5.425 5.531 0.031 6 0 "[ . 1 . 2]" 1
35 1 23 GLU HA 1 42 VAL HB 3.650 . 5.500 5.187 4.855 5.417 . 0 0 "[ . 1 . 2]" 1
36 1 24 LEU HA 1 24 LEU MD2 3.405 . 5.010 2.640 1.982 3.784 . 0 0 "[ . 1 . 2]" 1
37 1 22 LEU H 1 22 LEU HA 2.325 . 2.850 2.810 2.793 2.840 . 0 0 "[ . 1 . 2]" 1
38 1 22 LEU HA 1 22 LEU MD1 3.650 . 5.500 2.680 2.602 2.774 . 0 0 "[ . 1 . 2]" 1
39 1 22 LEU HA 1 22 LEU MD2 3.650 . 5.500 4.063 4.040 4.083 . 0 0 "[ . 1 . 2]" 1
40 1 62 MET HA 1 62 MET HG3 2.985 . 4.170 3.406 3.320 3.761 . 0 0 "[ . 1 . 2]" 1
41 1 38 ARG HA 1 38 ARG HD2 2.710 . 3.620 3.028 2.052 3.652 0.032 14 0 "[ . 1 . 2]" 1
42 1 38 ARG HA 1 38 ARG HD3 2.710 . 3.620 2.211 1.979 2.998 . 0 0 "[ . 1 . 2]" 1
43 1 62 MET HA 1 62 MET HG2 2.985 . 4.170 2.703 2.496 3.692 . 0 0 "[ . 1 . 2]" 1
44 1 38 ARG HA 1 41 GLU H 2.830 . 3.860 3.596 3.421 3.725 . 0 0 "[ . 1 . 2]" 1
45 1 38 ARG HA 1 41 GLU QG 2.740 . 3.680 2.000 1.885 2.079 . 0 0 "[ . 1 . 2]" 1
46 1 38 ARG HA 1 41 GLU HB3 3.155 . 4.510 4.223 4.149 4.351 . 0 0 "[ . 1 . 2]" 1
47 1 38 ARG HA 1 42 VAL MG1 2.740 . 3.680 3.242 2.879 3.526 . 0 0 "[ . 1 . 2]" 1
48 1 63 LYS H 1 63 LYS HA 2.325 . 2.850 2.796 2.772 2.821 . 0 0 "[ . 1 . 2]" 1
49 1 60 ARG H 1 60 ARG HA 2.330 . 2.860 2.785 2.759 2.816 . 0 0 "[ . 1 . 2]" 1
50 1 59 ASN HB3 1 60 ARG HA 3.030 . 4.260 4.256 4.172 4.280 0.020 1 0 "[ . 1 . 2]" 1
51 1 10 ARG HA 1 10 ARG QG 2.945 . 4.090 2.659 2.328 3.470 . 0 0 "[ . 1 . 2]" 1
52 1 10 ARG HA 1 11 LYS H 2.430 . 3.060 2.504 2.132 3.084 0.024 4 0 "[ . 1 . 2]" 1
53 1 13 ARG HA 1 14 CYS HA 3.280 . 4.760 4.584 4.406 4.862 0.102 12 0 "[ . 1 . 2]" 1
54 1 43 ALA HA 1 48 LEU MD2 3.595 . 5.390 5.063 4.927 5.300 . 0 0 "[ . 1 . 2]" 1
55 1 47 ASN HA 1 48 LEU H 2.325 . 2.850 2.872 2.831 2.897 0.047 13 0 "[ . 1 . 2]" 1
56 1 47 ASN H 1 47 ASN HA 2.100 . 2.400 2.271 2.268 2.275 . 0 0 "[ . 1 . 2]" 1
57 1 15 PRO HD2 1 16 TYR H 2.480 . 3.160 3.133 2.799 3.213 0.053 18 0 "[ . 1 . 2]" 1
58 1 13 ARG QB 1 15 PRO HD3 3.540 . 5.280 4.600 3.536 5.303 0.023 18 0 "[ . 1 . 2]" 1
59 1 48 LEU HB3 1 48 LEU MD1 2.805 . 3.810 2.328 2.295 2.368 . 0 0 "[ . 1 . 2]" 1
60 1 48 LEU HB2 1 48 LEU MD1 2.805 . 3.810 2.380 2.337 2.421 . 0 0 "[ . 1 . 2]" 1
61 1 38 ARG HD2 1 42 VAL MG1 3.025 . 4.250 2.756 2.357 2.979 . 0 0 "[ . 1 . 2]" 1
62 1 38 ARG HD3 1 42 VAL MG1 3.025 . 4.250 3.159 2.465 3.815 . 0 0 "[ . 1 . 2]" 1
63 1 23 GLU HB3 1 46 LEU HB2 3.650 . 5.500 5.164 4.195 5.337 . 0 0 "[ . 1 . 2]" 1
64 1 46 LEU H 1 46 LEU HB2 2.800 . 3.800 2.395 2.236 2.451 . 0 0 "[ . 1 . 2]" 1
65 1 23 GLU HB3 1 46 LEU HB3 3.650 . 5.500 5.580 5.552 5.609 0.109 11 0 "[ . 1 . 2]" 1
66 1 22 LEU HB3 1 23 GLU H 2.715 . 3.630 2.938 2.810 3.095 . 0 0 "[ . 1 . 2]" 1
67 1 22 LEU H 1 22 LEU HB2 2.640 . 3.480 3.060 3.017 3.105 . 0 0 "[ . 1 . 2]" 1
68 1 22 LEU HB2 1 22 LEU MD1 3.005 . 4.210 2.303 2.253 2.330 . 0 0 "[ . 1 . 2]" 1
69 1 22 LEU HB2 1 22 LEU MD2 3.005 . 4.210 2.477 2.447 2.519 . 0 0 "[ . 1 . 2]" 1
70 1 29 LEU HB3 1 29 LEU QD 2.965 . 4.130 2.115 2.107 2.122 . 0 0 "[ . 1 . 2]" 1
71 1 22 LEU H 1 22 LEU HB3 2.305 . 2.810 2.067 2.057 2.087 . 0 0 "[ . 1 . 2]" 1
72 1 29 LEU HB2 1 29 LEU QD 2.965 . 4.130 2.314 2.277 2.344 . 0 0 "[ . 1 . 2]" 1
73 1 16 TYR H 1 16 TYR HB3 2.705 . 3.610 2.916 2.557 3.513 . 0 0 "[ . 1 . 2]" 1
74 1 16 TYR H 1 16 TYR HB2 2.705 . 3.610 3.317 2.111 3.636 0.026 12 0 "[ . 1 . 2]" 1
75 1 37 ASP HB2 1 41 GLU QG 3.650 . 5.500 5.337 5.098 5.503 0.003 2 0 "[ . 1 . 2]" 1
76 1 57 PHE H 1 57 PHE HB3 2.815 . 3.830 3.579 3.544 3.604 . 0 0 "[ . 1 . 2]" 1
77 1 57 PHE H 1 57 PHE HB2 2.815 . 3.830 2.383 2.261 2.468 . 0 0 "[ . 1 . 2]" 1
78 1 28 PHE H 1 28 PHE HB3 2.670 . 3.540 2.600 2.512 2.654 . 0 0 "[ . 1 . 2]" 1
79 1 19 TYR H 1 19 TYR HB3 2.500 . 3.200 2.921 2.775 3.345 0.145 14 0 "[ . 1 . 2]" 1
80 1 19 TYR H 1 19 TYR HB2 2.210 . 2.620 2.233 2.059 2.300 . 0 0 "[ . 1 . 2]" 1
81 1 19 TYR HB2 1 20 GLN H 2.650 . 3.500 3.420 2.731 3.548 0.048 7 0 "[ . 1 . 2]" 1
82 1 19 TYR HB3 1 20 GLN H 2.410 . 3.020 2.536 2.355 2.811 . 0 0 "[ . 1 . 2]" 1
83 1 55 ILE H 1 55 ILE HB 2.460 . 3.120 2.531 2.454 2.629 . 0 0 "[ . 1 . 2]" 1
84 1 55 ILE HB 1 56 TRP H 2.415 . 3.030 2.871 2.669 2.990 . 0 0 "[ . 1 . 2]" 1
85 1 51 ARG QB 1 55 ILE HB 3.185 . 4.570 4.555 4.374 4.639 0.069 3 0 "[ . 1 . 2]" 1
86 1 40 TYR QB 1 41 GLU H 2.760 . 3.720 2.216 2.171 2.304 . 0 0 "[ . 1 . 2]" 1
87 1 59 ASN H 1 59 ASN HB3 2.730 . 3.660 3.580 3.562 3.593 . 0 0 "[ . 1 . 2]" 1
88 1 59 ASN H 1 59 ASN HB2 2.280 . 2.760 2.416 2.336 2.497 . 0 0 "[ . 1 . 2]" 1
89 1 59 ASN HB2 1 60 ARG H 2.390 . 2.980 2.565 2.461 2.659 . 0 0 "[ . 1 . 2]" 1
90 1 59 ASN HB2 1 59 ASN HD21 2.140 . 2.480 2.229 2.202 2.253 . 0 0 "[ . 1 . 2]" 1
91 1 59 ASN HB2 1 59 ASN HD22 2.710 . 3.620 3.478 3.469 3.488 . 0 0 "[ . 1 . 2]" 1
92 1 56 TRP HA 1 59 ASN HB2 2.905 . 4.010 3.483 3.133 3.848 . 0 0 "[ . 1 . 2]" 1
93 1 23 GLU H 1 23 GLU QG 2.325 . 2.850 2.605 2.374 2.757 . 0 0 "[ . 1 . 2]" 1
94 1 23 GLU HA 1 23 GLU QG 2.815 . 3.830 2.792 2.709 2.867 . 0 0 "[ . 1 . 2]" 1
95 1 41 GLU QG 1 42 VAL HA 3.555 . 5.310 3.370 3.272 3.482 . 0 0 "[ . 1 . 2]" 1
96 1 37 ASP HB3 1 41 GLU QG 3.650 . 5.500 4.884 4.640 5.135 . 0 0 "[ . 1 . 2]" 1
97 1 41 GLU QG 1 42 VAL H 2.205 . 2.610 2.012 1.926 2.070 . 0 0 "[ . 1 . 2]" 1
98 1 41 GLU H 1 41 GLU QG 2.280 . 2.760 2.102 1.987 2.210 . 0 0 "[ . 1 . 2]" 1
99 1 20 GLN H 1 20 GLN QG 2.430 . 3.060 2.395 2.211 2.723 . 0 0 "[ . 1 . 2]" 1
100 1 62 MET QB 1 65 LYS QB 2.855 . 3.910 3.810 3.027 3.934 0.024 8 0 "[ . 1 . 2]" 1
101 1 62 MET HG2 1 65 LYS QB 3.650 . 5.500 4.631 4.238 5.437 . 0 0 "[ . 1 . 2]" 1
102 1 62 MET HA 1 65 LYS QB 2.425 . 3.050 2.302 1.941 2.390 . 0 0 "[ . 1 . 2]" 1
103 1 62 MET HG3 1 65 LYS QB 3.650 . 5.500 5.463 5.017 5.536 0.036 11 0 "[ . 1 . 2]" 1
104 1 23 GLU HB2 1 42 VAL HB 3.135 . 4.470 4.466 4.151 4.515 0.045 20 0 "[ . 1 . 2]" 1
105 1 65 LYS H 1 65 LYS QB 2.285 . 2.770 2.348 2.231 2.433 . 0 0 "[ . 1 . 2]" 1
106 1 41 GLU QG 1 42 VAL HB 3.625 . 5.450 4.393 4.335 4.467 . 0 0 "[ . 1 . 2]" 1
107 1 26 LYS QB 1 27 GLU H 2.400 . 3.000 2.606 2.434 2.841 . 0 0 "[ . 1 . 2]" 1
108 1 26 LYS H 1 26 LYS QB 2.145 . 2.490 2.327 2.260 2.452 . 0 0 "[ . 1 . 2]" 1
109 1 62 MET H 1 62 MET HG3 2.275 . 2.750 2.035 1.843 2.787 0.037 6 0 "[ . 1 . 2]" 1
110 1 58 GLN HB3 1 62 MET HG3 3.650 . 5.500 4.495 3.694 5.540 0.040 9 0 "[ . 1 . 2]" 1
111 1 58 GLN HB3 1 62 MET HG2 3.650 . 5.500 5.065 3.863 5.518 0.018 15 0 "[ . 1 . 2]" 1
112 1 62 MET H 1 62 MET HG2 2.275 . 2.750 2.698 1.868 2.818 0.068 12 0 "[ . 1 . 2]" 1
113 1 22 LEU HG 1 23 GLU HB2 2.970 . 4.140 4.095 3.888 4.176 0.036 14 0 "[ . 1 . 2]" 1
114 1 10 ARG QB 1 10 ARG QD 2.720 . 3.640 2.284 2.121 2.683 . 0 0 "[ . 1 . 2]" 1
115 1 36 ARG HA 1 39 ARG HB2 3.035 . 4.270 2.715 2.278 3.133 . 0 0 "[ . 1 . 2]" 1
116 1 50 GLU QB 1 52 GLN H 3.430 . 5.060 4.710 4.393 4.972 . 0 0 "[ . 1 . 2]" 1
117 1 44 ARG H 1 44 ARG HB2 2.650 . 3.500 2.292 2.214 2.335 . 0 0 "[ . 1 . 2]" 1
118 1 39 ARG HB3 1 50 GLU HA 3.015 . 4.230 2.814 2.629 3.140 . 0 0 "[ . 1 . 2]" 1
119 1 44 ARG H 1 44 ARG HB3 2.650 . 3.500 3.544 3.511 3.553 0.053 10 0 "[ . 1 . 2]" 1
120 1 41 GLU H 1 41 GLU HB2 2.720 . 3.640 3.594 3.589 3.598 . 0 0 "[ . 1 . 2]" 1
121 1 41 GLU H 1 41 GLU HB3 2.805 . 3.810 2.544 2.486 2.602 . 0 0 "[ . 1 . 2]" 1
122 1 52 GLN QB 1 53 VAL HB 3.610 . 5.420 4.903 4.034 5.453 0.033 20 0 "[ . 1 . 2]" 1
123 1 39 ARG HB2 1 40 TYR H 2.430 . 3.060 2.844 2.673 3.003 . 0 0 "[ . 1 . 2]" 1
124 1 50 GLU QB 1 51 ARG H 2.250 . 2.700 2.613 2.230 2.737 0.037 8 0 "[ . 1 . 2]" 1
125 1 36 ARG HB2 1 37 ASP H 2.765 . 3.730 3.560 2.806 3.807 0.077 12 0 "[ . 1 . 2]" 1
126 1 36 ARG HB3 1 37 ASP H 2.765 . 3.730 2.929 2.563 3.749 0.019 8 0 "[ . 1 . 2]" 1
127 1 56 TRP H 1 56 TRP HB2 2.675 . 3.550 2.392 2.083 2.577 . 0 0 "[ . 1 . 2]" 1
128 1 56 TRP H 1 56 TRP HB3 2.675 . 3.550 2.747 2.492 3.489 . 0 0 "[ . 1 . 2]" 1
129 1 55 ILE H 1 55 ILE HG13 2.160 . 2.520 2.094 1.909 2.309 . 0 0 "[ . 1 . 2]" 1
130 1 51 ARG QB 1 55 ILE HG13 3.515 . 5.230 3.257 3.000 3.540 . 0 0 "[ . 1 . 2]" 1
131 1 25 GLU H 1 25 GLU HB3 2.400 . 3.000 2.561 2.467 2.658 . 0 0 "[ . 1 . 2]" 1
132 1 25 GLU HB3 1 26 LYS H 2.980 . 4.160 3.957 3.782 4.078 . 0 0 "[ . 1 . 2]" 1
133 1 25 GLU HB2 1 26 LYS H 2.965 . 4.130 3.960 3.818 4.082 . 0 0 "[ . 1 . 2]" 1
134 1 55 ILE HA 1 58 GLN HB2 2.750 . 3.700 2.681 2.240 3.219 . 0 0 "[ . 1 . 2]" 1
135 1 58 GLN HB3 1 59 ASN H 2.510 . 3.220 2.728 2.219 3.246 0.026 8 0 "[ . 1 . 2]" 1
136 1 55 ILE HA 1 58 GLN HB3 2.955 . 4.110 3.149 2.357 4.082 . 0 0 "[ . 1 . 2]" 1
137 1 42 VAL MG2 1 48 LEU MD1 3.385 . 4.970 4.554 4.153 4.911 . 0 0 "[ . 1 . 2]" 1
138 1 22 LEU H 1 22 LEU HG 2.835 . 3.870 3.925 3.885 3.959 0.089 12 0 "[ . 1 . 2]" 1
139 1 29 LEU H 1 29 LEU HG 2.685 . 3.570 1.970 1.908 2.052 . 0 0 "[ . 1 . 2]" 1
140 1 29 LEU HA 1 29 LEU HG 3.000 . 4.200 3.388 3.321 3.497 . 0 0 "[ . 1 . 2]" 1
141 1 46 LEU HB3 1 48 LEU HG 2.830 . 3.860 2.096 1.781 2.268 0.019 15 0 "[ . 1 . 2]" 1
142 1 46 LEU HB2 1 48 LEU HG 2.830 . 3.860 2.611 2.318 3.512 . 0 0 "[ . 1 . 2]" 1
143 1 45 VAL MG2 1 46 LEU MD1 3.205 . 4.610 3.277 2.346 3.489 . 0 0 "[ . 1 . 2]" 1
144 1 24 LEU MD1 1 46 LEU MD1 3.630 . 5.460 3.251 1.949 4.811 . 0 0 "[ . 1 . 2]" 1
145 1 46 LEU H 1 46 LEU MD1 3.020 . 4.240 3.805 3.491 3.977 . 0 0 "[ . 1 . 2]" 1
146 1 23 GLU HB3 1 46 LEU MD1 3.460 . 5.120 2.269 1.954 3.351 . 0 0 "[ . 1 . 2]" 1
147 1 24 LEU H 1 24 LEU HG 3.100 . 4.400 2.853 2.134 4.062 . 0 0 "[ . 1 . 2]" 1
148 1 34 LEU HA 1 34 LEU QD 2.870 . 3.450 2.106 1.865 3.377 . 0 0 "[ . 1 . 2]" 1
149 1 34 LEU QD 1 38 ARG HB3 3.685 . 5.570 2.441 1.804 2.924 . 0 0 "[ . 1 . 2]" 1
150 1 34 LEU QD 1 38 ARG HB2 3.685 . 5.570 2.994 2.313 3.921 . 0 0 "[ . 1 . 2]" 1
151 1 29 LEU QD 1 34 LEU QD 3.650 . 4.000 6.427 5.624 7.237 3.237 9 20 [********+********-**] 1
152 1 29 LEU H 1 29 LEU QD 2.800 . 3.290 2.603 2.413 2.713 . 0 0 "[ . 1 . 2]" 1
153 1 29 LEU HA 1 29 LEU QD 3.365 . 4.340 2.212 2.149 2.340 . 0 0 "[ . 1 . 2]" 1
154 1 25 GLU HA 1 26 LYS QG 3.650 . 5.500 5.439 5.126 5.521 0.021 20 0 "[ . 1 . 2]" 1
155 1 25 GLU HB3 1 26 LYS QG 3.650 . 5.500 5.259 4.894 5.425 . 0 0 "[ . 1 . 2]" 1
156 1 26 LYS H 1 26 LYS QG 2.355 . 2.910 2.451 2.139 2.649 . 0 0 "[ . 1 . 2]" 1
157 1 63 LYS QG 1 64 MET HB2 3.610 . 5.420 3.746 3.471 3.947 . 0 0 "[ . 1 . 2]" 1
158 1 63 LYS QG 1 64 MET H 2.540 . 3.280 2.218 2.081 2.369 . 0 0 "[ . 1 . 2]" 1
159 1 63 LYS H 1 63 LYS QG 2.270 . 2.740 2.226 1.984 2.467 . 0 0 "[ . 1 . 2]" 1
160 1 34 LEU QD 1 35 THR H 2.900 . 3.090 2.918 2.361 3.189 0.099 9 0 "[ . 1 . 2]" 1
161 1 53 VAL MG1 1 54 LYS H 2.795 . 3.790 3.021 1.961 3.836 0.046 10 0 "[ . 1 . 2]" 1
162 1 24 LEU MD2 1 46 LEU MD1 3.630 . 5.460 3.296 2.340 5.293 . 0 0 "[ . 1 . 2]" 1
163 1 24 LEU HA 1 24 LEU MD1 3.405 . 5.010 3.348 2.293 3.882 . 0 0 "[ . 1 . 2]" 1
164 1 42 VAL H 1 42 VAL MG1 2.595 . 3.390 1.998 1.902 2.053 . 0 0 "[ . 1 . 2]" 1
165 1 40 TYR QB 1 42 VAL MG1 3.650 . 5.500 5.530 5.495 5.557 0.057 10 0 "[ . 1 . 2]" 1
166 1 41 GLU QG 1 42 VAL MG1 3.365 . 4.930 1.980 1.901 2.028 . 0 0 "[ . 1 . 2]" 1
167 1 41 GLU HB3 1 42 VAL MG1 3.365 . 4.930 4.600 4.543 4.676 . 0 0 "[ . 1 . 2]" 1
168 1 34 LEU QD 1 42 VAL MG1 3.650 . 5.500 3.498 2.247 4.313 . 0 0 "[ . 1 . 2]" 1
169 1 39 ARG HA 1 42 VAL MG1 3.570 . 5.340 3.704 3.580 3.826 . 0 0 "[ . 1 . 2]" 1
170 1 41 GLU HB2 1 42 VAL MG1 3.420 . 5.040 4.073 3.990 4.135 . 0 0 "[ . 1 . 2]" 1
171 1 20 GLN HA 1 46 LEU MD2 2.830 . 3.860 1.963 1.770 2.452 0.030 7 0 "[ . 1 . 2]" 1
172 1 45 VAL MG2 1 46 LEU MD2 3.205 . 4.610 2.738 2.431 3.798 . 0 0 "[ . 1 . 2]" 1
173 1 24 LEU MD2 1 46 LEU MD2 3.630 . 5.460 4.194 2.785 4.931 . 0 0 "[ . 1 . 2]" 1
174 1 53 VAL MG2 1 54 LYS H 2.795 . 3.790 3.394 1.942 3.776 . 0 0 "[ . 1 . 2]" 1
175 1 46 LEU H 1 46 LEU MD2 3.020 . 4.240 3.668 3.520 4.254 0.014 15 0 "[ . 1 . 2]" 1
176 1 23 GLU HB3 1 46 LEU MD2 3.460 . 5.120 3.078 2.838 3.175 . 0 0 "[ . 1 . 2]" 1
177 1 44 ARG H 1 45 VAL MG1 2.775 . 3.750 3.746 3.669 3.780 0.030 3 0 "[ . 1 . 2]" 1
178 1 42 VAL HA 1 45 VAL MG1 2.755 . 3.710 3.371 3.241 3.469 . 0 0 "[ . 1 . 2]" 1
179 1 23 GLU QG 1 45 VAL MG1 2.970 . 4.140 4.066 4.001 4.163 0.023 15 0 "[ . 1 . 2]" 1
180 1 42 VAL MG2 1 45 VAL MG2 3.215 . 4.630 4.155 4.008 4.257 . 0 0 "[ . 1 . 2]" 1
181 1 24 LEU MD1 1 46 LEU MD2 3.630 . 5.460 3.716 1.996 4.493 . 0 0 "[ . 1 . 2]" 1
182 1 21 THR H 1 21 THR MG 2.100 . 2.400 1.958 1.855 2.082 . 0 0 "[ . 1 . 2]" 1
183 1 21 THR MG 1 22 LEU H 2.100 . 2.400 2.417 2.359 2.436 0.036 15 0 "[ . 1 . 2]" 1
184 1 16 TYR QD 1 21 THR MG 3.150 . 4.500 3.344 2.559 4.529 0.029 15 0 "[ . 1 . 2]" 1
185 1 21 THR MG 1 22 LEU HA 2.790 . 3.780 3.238 3.105 3.366 . 0 0 "[ . 1 . 2]" 1
186 1 18 LYS QB 1 21 THR MG 2.790 . 3.780 3.562 3.381 3.750 . 0 0 "[ . 1 . 2]" 1
187 1 43 ALA MB 1 45 VAL MG1 3.650 . 5.500 5.548 5.524 5.576 0.076 20 0 "[ . 1 . 2]" 1
188 1 45 VAL H 1 45 VAL MG1 2.555 . 3.310 2.169 2.080 2.245 . 0 0 "[ . 1 . 2]" 1
189 1 45 VAL HA 1 45 VAL MG1 2.650 . 3.500 2.435 2.407 2.463 . 0 0 "[ . 1 . 2]" 1
190 1 41 GLU QG 1 45 VAL MG1 3.260 . 4.720 4.566 4.394 4.709 . 0 0 "[ . 1 . 2]" 1
191 1 35 THR MG 1 36 ARG HB2 3.620 . 5.440 4.975 4.157 5.433 . 0 0 "[ . 1 . 2]" 1
192 1 35 THR MG 1 37 ASP H 2.465 . 3.130 2.363 1.794 2.909 0.006 7 0 "[ . 1 . 2]" 1
193 1 35 THR H 1 35 THR MG 2.100 . 2.400 2.021 1.873 2.137 . 0 0 "[ . 1 . 2]" 1
194 1 35 THR MG 1 37 ASP HA 3.105 . 4.410 4.095 3.844 4.424 0.014 17 0 "[ . 1 . 2]" 1
195 1 23 GLU QG 1 42 VAL MG2 3.480 . 5.160 4.958 4.585 5.164 0.004 4 0 "[ . 1 . 2]" 1
196 1 35 THR MG 1 36 ARG HB3 3.620 . 5.440 4.815 3.969 5.426 . 0 0 "[ . 1 . 2]" 1
197 1 41 GLU QG 1 42 VAL MG2 2.760 . 3.720 3.459 3.403 3.524 . 0 0 "[ . 1 . 2]" 1
198 1 42 VAL H 1 42 VAL MG2 2.250 . 2.700 2.201 2.151 2.276 . 0 0 "[ . 1 . 2]" 1
199 1 42 VAL HA 1 42 VAL MG2 2.815 . 3.830 3.203 3.201 3.206 . 0 0 "[ . 1 . 2]" 1
200 1 23 GLU HB3 1 42 VAL MG2 3.305 . 4.810 4.420 4.126 4.554 . 0 0 "[ . 1 . 2]" 1
201 1 17 THR MG 1 20 GLN QG 3.625 . 5.450 2.193 1.813 3.572 . 0 0 "[ . 1 . 2]" 1
202 1 17 THR MG 1 18 LYS QB 3.620 . 5.440 4.517 4.009 5.275 . 0 0 "[ . 1 . 2]" 1
203 1 17 THR MG 1 20 GLN HB3 3.620 . 5.440 3.665 2.020 5.469 0.029 17 0 "[ . 1 . 2]" 1
204 1 49 THR MG 1 52 GLN QB 3.225 . 4.650 3.760 3.221 4.221 . 0 0 "[ . 1 . 2]" 1
205 1 49 THR MG 1 50 GLU QB 3.150 . 4.500 3.104 2.965 3.213 . 0 0 "[ . 1 . 2]" 1
206 1 49 THR MG 1 51 ARG QB 3.150 . 4.500 2.853 2.634 3.143 . 0 0 "[ . 1 . 2]" 1
207 1 17 THR H 1 17 THR MG 2.230 . 2.660 2.092 1.903 2.709 0.049 6 0 "[ . 1 . 2]" 1
208 1 17 THR MG 1 20 GLN HB2 3.620 . 5.440 2.946 1.953 5.392 . 0 0 "[ . 1 . 2]" 1
209 1 49 THR MG 1 50 GLU H 2.100 . 2.400 2.097 1.907 2.229 . 0 0 "[ . 1 . 2]" 1
210 1 49 THR MG 1 51 ARG H 2.450 . 3.100 1.859 1.780 2.066 0.020 9 0 "[ . 1 . 2]" 1
211 1 3 TRP HA 1 49 THR MG 3.360 . 4.920 26.193 15.650 40.253 35.333 8 20 [******-+************] 1
212 1 23 GLU HB3 1 45 VAL MG2 3.650 . 5.500 3.708 3.520 3.940 . 0 0 "[ . 1 . 2]" 1
213 1 45 VAL H 1 45 VAL MG2 2.145 . 2.490 2.131 2.030 2.223 . 0 0 "[ . 1 . 2]" 1
214 1 45 VAL MG2 1 46 LEU H 2.100 . 2.400 2.276 2.169 2.384 . 0 0 "[ . 1 . 2]" 1
215 1 45 VAL MG2 1 46 LEU HA 3.200 . 4.600 3.255 3.210 3.298 . 0 0 "[ . 1 . 2]" 1
216 1 42 VAL HA 1 45 VAL MG2 3.210 . 4.620 2.103 1.896 2.306 . 0 0 "[ . 1 . 2]" 1
217 1 23 GLU QG 1 45 VAL MG2 3.215 . 4.630 1.913 1.841 2.029 . 0 0 "[ . 1 . 2]" 1
218 1 22 LEU MD1 1 45 VAL MG2 3.575 . 5.350 5.362 5.195 5.405 0.055 4 0 "[ . 1 . 2]" 1
219 1 22 LEU MD2 1 45 VAL MG2 3.575 . 5.350 4.363 4.009 4.532 . 0 0 "[ . 1 . 2]" 1
220 1 43 ALA MB 1 45 VAL MG2 3.650 . 5.500 4.947 4.834 5.066 . 0 0 "[ . 1 . 2]" 1
221 1 43 ALA MB 1 50 GLU H 3.475 . 5.150 3.319 3.103 3.678 . 0 0 "[ . 1 . 2]" 1
222 1 43 ALA H 1 43 ALA MB 2.295 . 2.790 2.251 2.202 2.271 . 0 0 "[ . 1 . 2]" 1
223 1 43 ALA MB 1 53 VAL HB 3.375 . 4.950 4.389 3.735 4.964 0.014 14 0 "[ . 1 . 2]" 1
224 1 55 ILE MG 1 56 TRP H 2.725 . 3.650 3.602 3.479 3.683 0.033 1 0 "[ . 1 . 2]" 1
225 1 55 ILE MG 1 59 ASN HD21 2.375 . 2.950 2.658 2.098 2.962 0.012 14 0 "[ . 1 . 2]" 1
226 1 51 ARG QB 1 55 ILE MG 3.425 . 5.050 4.937 4.688 5.065 0.015 10 0 "[ . 1 . 2]" 1
227 1 43 ALA MB 1 48 LEU HG 3.360 . 4.920 4.831 4.645 4.927 0.007 14 0 "[ . 1 . 2]" 1
228 1 43 ALA MB 1 48 LEU MD1 3.225 . 4.650 4.555 4.385 4.656 0.006 9 0 "[ . 1 . 2]" 1
229 1 43 ALA MB 1 48 LEU H 3.285 . 4.770 3.355 3.191 3.528 . 0 0 "[ . 1 . 2]" 1
230 1 43 ALA MB 1 44 ARG H 2.400 . 3.000 2.824 2.781 2.871 . 0 0 "[ . 1 . 2]" 1
231 1 40 TYR QD 1 43 ALA MB 2.825 . 3.850 3.838 3.723 3.870 0.020 19 0 "[ . 1 . 2]" 1
232 1 43 ALA MB 1 49 THR HA 2.985 . 4.170 3.063 2.711 3.519 . 0 0 "[ . 1 . 2]" 1
233 1 40 TYR HA 1 43 ALA MB 2.985 . 4.170 2.591 2.489 2.792 . 0 0 "[ . 1 . 2]" 1
234 1 40 TYR QB 1 43 ALA MB 3.245 . 4.690 4.347 4.252 4.515 . 0 0 "[ . 1 . 2]" 1
235 1 43 ALA MB 1 50 GLU QB 3.470 . 5.140 4.034 3.804 4.252 . 0 0 "[ . 1 . 2]" 1
236 1 42 VAL MG2 1 43 ALA MB 2.985 . 4.170 2.978 2.873 3.042 . 0 0 "[ . 1 . 2]" 1
237 1 55 ILE H 1 55 ILE MG 2.790 . 3.780 3.764 3.753 3.773 . 0 0 "[ . 1 . 2]" 1
238 1 55 ILE MG 1 59 ASN HD22 2.435 . 3.070 2.136 1.799 2.537 0.001 1 0 "[ . 1 . 2]" 1
239 1 55 ILE HA 1 55 ILE MG 2.920 . 4.040 2.412 2.369 2.451 . 0 0 "[ . 1 . 2]" 1
240 1 55 ILE HG13 1 55 ILE MG 2.920 . 4.040 3.202 3.196 3.207 . 0 0 "[ . 1 . 2]" 1
241 1 55 ILE H 1 55 ILE MD 2.655 . 3.510 3.495 3.397 3.527 0.017 17 0 "[ . 1 . 2]" 1
242 1 52 GLN HA 1 55 ILE MD 2.665 . 3.530 2.945 2.410 3.422 . 0 0 "[ . 1 . 2]" 1
243 1 55 ILE HA 1 55 ILE MD 2.885 . 3.970 3.845 3.827 3.868 . 0 0 "[ . 1 . 2]" 1
244 1 55 ILE HB 1 55 ILE MD 2.665 . 3.530 2.388 2.363 2.411 . 0 0 "[ . 1 . 2]" 1
245 1 51 ARG QB 1 55 ILE MD 2.665 . 3.530 2.387 2.070 2.602 . 0 0 "[ . 1 . 2]" 1
246 1 55 ILE MD 1 55 ILE MG 2.665 . 3.530 1.976 1.935 2.015 . 0 0 "[ . 1 . 2]" 1
247 1 2 ASN H 1 5 HIS H 3.135 . 4.470 3.798 2.814 4.479 0.009 16 0 "[ . 1 . 2]" 1
248 1 2 ASN H 1 6 ALA HA 3.285 . 4.770 4.292 3.272 4.800 0.030 6 0 "[ . 1 . 2]" 1
249 1 2 ASN H 1 6 ALA H 3.020 . 4.240 3.420 2.592 4.221 . 0 0 "[ . 1 . 2]" 1
250 1 3 TRP HA 1 6 ALA H 3.650 . 5.500 4.590 3.053 5.539 0.039 3 0 "[ . 1 . 2]" 1
251 1 24 LEU H 1 25 GLU H 2.775 . 3.750 2.682 2.617 2.762 . 0 0 "[ . 1 . 2]" 1
252 1 23 GLU HB2 1 24 LEU H 2.775 . 3.750 2.680 2.537 2.951 . 0 0 "[ . 1 . 2]" 1
253 1 24 LEU H 1 24 LEU HB3 2.845 . 3.890 3.556 3.466 3.594 . 0 0 "[ . 1 . 2]" 1
254 1 23 GLU H 1 24 LEU H 2.775 . 3.750 2.525 2.429 2.673 . 0 0 "[ . 1 . 2]" 1
255 1 24 LEU H 1 24 LEU HB2 2.845 . 3.890 2.386 2.153 2.555 . 0 0 "[ . 1 . 2]" 1
256 1 24 LEU H 1 24 LEU MD2 3.100 . 4.400 3.497 3.125 3.891 . 0 0 "[ . 1 . 2]" 1
257 1 24 LEU H 1 24 LEU MD1 3.100 . 4.400 3.125 2.170 3.720 . 0 0 "[ . 1 . 2]" 1
258 1 59 ASN HB3 1 60 ARG H 2.620 . 3.440 3.451 3.310 3.472 0.032 4 0 "[ . 1 . 2]" 1
259 1 3 TRP H 1 5 HIS H 3.155 . 4.510 3.438 2.490 4.512 0.002 16 0 "[ . 1 . 2]" 1
260 1 3 TRP HA 1 5 HIS H 3.310 . 4.820 4.350 3.417 4.875 0.055 5 0 "[ . 1 . 2]" 1
261 1 4 ILE H 1 6 ALA H 3.155 . 4.510 3.505 2.743 4.521 0.011 16 0 "[ . 1 . 2]" 1
262 1 4 ILE H 1 4 ILE MG 2.920 . 4.040 3.478 2.330 3.948 . 0 0 "[ . 1 . 2]" 1
263 1 34 LEU H 1 34 LEU HG 3.350 . 4.900 3.837 2.338 4.739 . 0 0 "[ . 1 . 2]" 1
264 1 4 ILE H 1 4 ILE HB 2.800 . 3.800 3.114 2.555 3.776 . 0 0 "[ . 1 . 2]" 1
265 1 56 TRP H 1 57 PHE H 2.880 . 3.960 2.801 2.706 2.923 . 0 0 "[ . 1 . 2]" 1
266 1 55 ILE H 1 56 TRP H 2.880 . 3.960 2.656 2.439 2.809 . 0 0 "[ . 1 . 2]" 1
267 1 36 ARG H 1 37 ASP HA 3.650 . 5.500 5.278 5.230 5.333 . 0 0 "[ . 1 . 2]" 1
268 1 28 PHE H 1 28 PHE QD 3.200 . 4.600 4.166 4.135 4.182 . 0 0 "[ . 1 . 2]" 1
269 1 28 PHE H 1 30 PHE H 3.420 . 5.040 4.923 4.746 5.017 . 0 0 "[ . 1 . 2]" 1
270 1 28 PHE H 1 28 PHE HB2 2.670 . 3.540 2.453 2.396 2.543 . 0 0 "[ . 1 . 2]" 1
271 1 65 LYS QB 1 66 LYS H 3.100 . 4.400 3.200 2.237 3.611 . 0 0 "[ . 1 . 2]" 1
272 1 66 LYS H 1 66 LYS QG 2.965 . 4.130 3.059 1.934 4.028 . 0 0 "[ . 1 . 2]" 1
273 1 22 LEU H 1 24 LEU H 3.090 . 4.380 4.122 3.924 4.282 . 0 0 "[ . 1 . 2]" 1
274 1 21 THR H 1 22 LEU H 2.965 . 4.130 2.529 2.359 2.659 . 0 0 "[ . 1 . 2]" 1
275 1 21 THR HB 1 22 LEU H 3.090 . 4.380 4.143 4.063 4.205 . 0 0 "[ . 1 . 2]" 1
276 1 22 LEU H 1 22 LEU MD1 3.430 . 5.060 4.328 4.309 4.347 . 0 0 "[ . 1 . 2]" 1
277 1 22 LEU H 1 22 LEU MD2 3.430 . 5.060 3.961 3.922 4.005 . 0 0 "[ . 1 . 2]" 1
278 1 49 THR H 1 53 VAL H 3.300 . 4.800 4.390 3.575 4.808 0.008 9 0 "[ . 1 . 2]" 1
279 1 53 VAL H 1 54 LYS H 2.920 . 4.040 2.738 2.458 3.008 . 0 0 "[ . 1 . 2]" 1
280 1 52 GLN QB 1 53 VAL H 2.920 . 4.040 2.753 2.358 3.013 . 0 0 "[ . 1 . 2]" 1
281 1 43 ALA MB 1 53 VAL H 3.175 . 4.550 4.523 4.109 4.594 0.044 7 0 "[ . 1 . 2]" 1
282 1 53 VAL HB 1 54 LYS H 2.990 . 4.180 2.813 2.126 3.960 . 0 0 "[ . 1 . 2]" 1
283 1 32 MET H 1 33 TYR H 2.795 . 3.790 2.442 2.133 2.922 . 0 0 "[ . 1 . 2]" 1
284 1 31 ASN QB 1 32 MET H 2.795 . 3.790 3.895 3.451 4.049 0.259 13 0 "[ . 1 . 2]" 1
285 1 32 MET H 1 32 MET HB3 2.795 . 3.790 3.477 2.558 3.567 . 0 0 "[ . 1 . 2]" 1
286 1 32 MET H 1 32 MET HB2 2.795 . 3.790 2.383 2.118 3.517 . 0 0 "[ . 1 . 2]" 1
287 1 35 THR MG 1 38 ARG H 3.650 . 5.500 1.868 1.756 2.216 0.044 17 0 "[ . 1 . 2]" 1
288 1 65 LYS H 1 66 LYS H 2.830 . 3.860 2.429 2.179 2.714 . 0 0 "[ . 1 . 2]" 1
289 1 64 MET H 1 65 LYS H 2.830 . 3.860 2.367 2.310 2.492 . 0 0 "[ . 1 . 2]" 1
290 1 41 GLU H 1 42 VAL MG1 3.190 . 4.580 4.097 3.990 4.139 . 0 0 "[ . 1 . 2]" 1
291 1 42 VAL H 1 43 ALA H 2.885 . 3.970 2.541 2.482 2.640 . 0 0 "[ . 1 . 2]" 1
292 1 41 GLU H 1 42 VAL H 2.640 . 3.480 2.804 2.757 2.833 . 0 0 "[ . 1 . 2]" 1
293 1 42 VAL H 1 43 ALA MB 3.130 . 4.460 4.233 4.179 4.326 . 0 0 "[ . 1 . 2]" 1
294 1 27 GLU H 1 28 PHE H 3.080 . 4.360 2.335 2.277 2.486 . 0 0 "[ . 1 . 2]" 1
295 1 24 LEU HA 1 27 GLU H 3.080 . 4.360 3.794 3.506 4.010 . 0 0 "[ . 1 . 2]" 1
296 1 41 GLU HB2 1 42 VAL H 2.885 . 3.970 3.660 3.549 3.755 . 0 0 "[ . 1 . 2]" 1
297 1 41 GLU HB3 1 42 VAL H 2.855 . 3.910 3.921 3.886 3.943 0.033 13 0 "[ . 1 . 2]" 1
298 1 26 LYS H 1 27 GLU H 3.080 . 4.360 2.741 2.602 2.866 . 0 0 "[ . 1 . 2]" 1
299 1 43 ALA H 1 44 ARG H 2.930 . 4.060 2.349 2.324 2.409 . 0 0 "[ . 1 . 2]" 1
300 1 43 ALA H 1 44 ARG HA 3.440 . 5.080 4.999 4.969 5.042 . 0 0 "[ . 1 . 2]" 1
301 1 42 VAL MG1 1 43 ALA H 2.930 . 4.060 3.891 3.832 3.929 . 0 0 "[ . 1 . 2]" 1
302 1 42 VAL MG2 1 43 ALA H 2.930 . 4.060 2.434 2.307 2.506 . 0 0 "[ . 1 . 2]" 1
303 1 37 ASP H 1 39 ARG H 3.200 . 4.600 4.371 4.138 4.590 . 0 0 "[ . 1 . 2]" 1
304 1 38 ARG H 1 39 ARG H 3.225 . 4.650 2.650 2.475 2.870 . 0 0 "[ . 1 . 2]" 1
305 1 36 ARG HA 1 39 ARG H 3.200 . 4.600 3.573 3.322 4.101 . 0 0 "[ . 1 . 2]" 1
306 1 57 PHE H 1 57 PHE QD 3.650 . 5.500 2.502 1.906 2.902 . 0 0 "[ . 1 . 2]" 1
307 1 55 ILE H 1 55 ILE HG12 3.110 . 4.420 3.420 3.184 3.649 . 0 0 "[ . 1 . 2]" 1
308 1 30 PHE H 1 31 ASN H 3.320 . 4.840 2.338 2.230 2.677 . 0 0 "[ . 1 . 2]" 1
309 1 29 LEU HB3 1 30 PHE H 3.395 . 4.990 3.442 3.366 3.485 . 0 0 "[ . 1 . 2]" 1
310 1 29 LEU HB2 1 30 PHE H 3.395 . 4.990 2.100 2.035 2.175 . 0 0 "[ . 1 . 2]" 1
311 1 48 LEU H 1 48 LEU HG 2.920 . 4.040 2.637 2.570 2.744 . 0 0 "[ . 1 . 2]" 1
312 1 43 ALA HA 1 48 LEU H 3.170 . 4.540 2.852 2.689 3.012 . 0 0 "[ . 1 . 2]" 1
313 1 50 GLU H 1 51 ARG H 3.375 . 4.950 2.780 2.617 2.936 . 0 0 "[ . 1 . 2]" 1
314 1 51 ARG H 1 52 GLN H 2.760 . 3.720 2.486 2.334 2.735 . 0 0 "[ . 1 . 2]" 1
315 1 49 THR HA 1 51 ARG H 3.375 . 4.950 4.208 4.083 4.522 . 0 0 "[ . 1 . 2]" 1
316 1 39 ARG HB3 1 51 ARG H 3.650 . 5.500 5.459 5.085 5.562 0.062 12 0 "[ . 1 . 2]" 1
317 1 22 LEU HA 1 25 GLU H 2.945 . 4.090 3.908 3.700 4.105 0.015 8 0 "[ . 1 . 2]" 1
318 1 25 GLU H 1 25 GLU HB2 2.825 . 3.850 3.628 3.600 3.644 . 0 0 "[ . 1 . 2]" 1
319 1 24 LEU HB2 1 25 GLU H 2.825 . 3.850 2.881 2.647 3.203 . 0 0 "[ . 1 . 2]" 1
320 1 24 LEU HB3 1 25 GLU H 2.825 . 3.850 3.684 3.283 3.874 0.024 7 0 "[ . 1 . 2]" 1
321 1 57 PHE H 1 58 GLN H 2.935 . 4.070 2.614 2.485 2.727 . 0 0 "[ . 1 . 2]" 1
322 1 57 PHE HB3 1 58 GLN H 2.935 . 4.070 3.648 3.400 3.883 . 0 0 "[ . 1 . 2]" 1
323 1 57 PHE HB2 1 58 GLN H 2.935 . 4.070 2.790 2.602 2.998 . 0 0 "[ . 1 . 2]" 1
324 1 58 GLN H 1 58 GLN HB2 2.935 . 4.070 2.408 2.222 2.487 . 0 0 "[ . 1 . 2]" 1
325 1 56 TRP H 1 58 GLN H 3.060 . 4.320 3.950 3.799 4.131 . 0 0 "[ . 1 . 2]" 1
326 1 54 LYS HA 1 58 GLN H 3.060 . 4.320 4.299 4.099 4.388 0.068 8 0 "[ . 1 . 2]" 1
327 1 25 GLU H 1 26 LYS H 2.670 . 3.540 2.481 2.403 2.632 . 0 0 "[ . 1 . 2]" 1
328 1 58 GLN H 1 60 ARG H 3.375 . 4.950 4.230 4.095 4.323 . 0 0 "[ . 1 . 2]" 1
329 1 22 LEU H 1 23 GLU H 2.900 . 4.000 2.720 2.610 2.833 . 0 0 "[ . 1 . 2]" 1
330 1 22 LEU HB2 1 23 GLU H 3.150 . 4.500 4.086 3.972 4.191 . 0 0 "[ . 1 . 2]" 1
331 1 23 GLU H 1 25 GLU H 3.025 . 4.250 4.002 3.804 4.258 0.008 1 0 "[ . 1 . 2]" 1
332 1 20 GLN HA 1 23 GLU H 2.900 . 4.000 3.903 3.739 4.013 0.013 7 0 "[ . 1 . 2]" 1
333 1 22 LEU MD1 1 23 GLU H 3.205 . 4.610 3.849 3.635 3.992 . 0 0 "[ . 1 . 2]" 1
334 1 22 LEU MD2 1 23 GLU H 3.205 . 4.610 3.763 3.533 3.903 . 0 0 "[ . 1 . 2]" 1
335 1 62 MET H 1 63 LYS H 3.245 . 4.690 2.825 2.462 2.972 . 0 0 "[ . 1 . 2]" 1
336 1 63 LYS H 1 64 MET H 3.440 . 5.080 2.692 2.601 2.736 . 0 0 "[ . 1 . 2]" 1
337 1 63 LYS H 1 64 MET HB2 3.380 . 4.960 4.918 4.765 4.970 0.010 11 0 "[ . 1 . 2]" 1
338 1 19 TYR H 1 20 GLN H 2.775 . 3.750 2.601 2.387 2.711 . 0 0 "[ . 1 . 2]" 1
339 1 19 TYR H 1 19 TYR QD 2.890 . 3.980 3.928 3.115 4.039 0.059 16 0 "[ . 1 . 2]" 1
340 1 17 THR HB 1 19 TYR H 3.125 . 4.450 4.005 2.233 4.453 0.003 15 0 "[ . 1 . 2]" 1
341 1 18 LYS QB 1 19 TYR H 2.775 . 3.750 3.091 2.744 3.647 . 0 0 "[ . 1 . 2]" 1
342 1 45 VAL H 1 48 LEU H 3.550 . 5.300 5.067 4.888 5.246 . 0 0 "[ . 1 . 2]" 1
343 1 42 VAL HA 1 45 VAL H 3.255 . 4.710 3.506 3.426 3.594 . 0 0 "[ . 1 . 2]" 1
344 1 44 ARG HB2 1 45 VAL H 3.255 . 4.710 2.883 2.793 2.969 . 0 0 "[ . 1 . 2]" 1
345 1 44 ARG HB3 1 45 VAL H 3.255 . 4.710 3.689 3.568 3.758 . 0 0 "[ . 1 . 2]" 1
346 1 17 THR MG 1 19 TYR H 2.775 . 3.750 2.395 1.778 3.911 0.161 3 0 "[ . 1 . 2]" 1
347 1 55 ILE MG 1 59 ASN H 2.865 . 3.930 3.729 3.459 3.928 . 0 0 "[ . 1 . 2]" 1
348 1 19 TYR H 1 21 THR H 3.210 . 4.620 4.207 3.787 4.494 . 0 0 "[ . 1 . 2]" 1
349 1 56 TRP HA 1 59 ASN H 2.980 . 4.160 3.944 3.675 4.138 . 0 0 "[ . 1 . 2]" 1
350 1 58 GLN HB2 1 59 ASN H 2.750 . 3.700 3.056 2.199 3.727 0.027 5 0 "[ . 1 . 2]" 1
351 1 59 ASN H 1 60 ARG H 2.750 . 3.700 2.794 2.648 2.914 . 0 0 "[ . 1 . 2]" 1
352 1 59 ASN H 1 59 ASN HD21 2.865 . 3.930 3.191 2.189 3.778 . 0 0 "[ . 1 . 2]" 1
353 1 63 LYS HB2 1 64 MET H 3.005 . 4.210 3.881 3.779 4.008 . 0 0 "[ . 1 . 2]" 1
354 1 64 MET H 1 65 LYS QB 3.200 . 4.600 4.330 4.231 4.422 . 0 0 "[ . 1 . 2]" 1
355 1 63 LYS HB3 1 64 MET H 3.005 . 4.210 3.968 3.866 4.086 . 0 0 "[ . 1 . 2]" 1
356 1 47 ASN H 1 48 LEU H 2.845 . 3.890 2.678 2.624 2.752 . 0 0 "[ . 1 . 2]" 1
357 1 44 ARG HA 1 47 ASN H 2.845 . 3.890 3.731 3.564 3.813 . 0 0 "[ . 1 . 2]" 1
358 1 47 ASN H 1 47 ASN HB2 2.965 . 4.130 3.400 3.055 3.592 . 0 0 "[ . 1 . 2]" 1
359 1 46 LEU HB2 1 47 ASN H 3.085 . 4.370 3.568 3.372 3.977 . 0 0 "[ . 1 . 2]" 1
360 1 47 ASN H 1 47 ASN HB3 2.965 . 4.130 3.936 3.640 4.067 . 0 0 "[ . 1 . 2]" 1
361 1 46 LEU HB3 1 47 ASN H 3.085 . 4.370 4.163 3.708 4.285 . 0 0 "[ . 1 . 2]" 1
362 1 47 ASN H 1 48 LEU MD2 3.210 . 4.620 4.650 4.631 4.674 0.054 15 0 "[ . 1 . 2]" 1
363 1 60 ARG H 1 61 ARG H 2.825 . 3.850 2.697 2.626 2.772 . 0 0 "[ . 1 . 2]" 1
364 1 61 ARG H 1 62 MET H 2.825 . 3.850 2.435 2.366 2.635 . 0 0 "[ . 1 . 2]" 1
365 1 61 ARG H 1 61 ARG QB 2.825 . 3.850 2.329 2.271 2.419 . 0 0 "[ . 1 . 2]" 1
366 1 61 ARG H 1 61 ARG QG 2.945 . 4.090 3.268 2.384 4.065 . 0 0 "[ . 1 . 2]" 1
367 1 60 ARG HB2 1 61 ARG H 2.945 . 4.090 3.601 2.866 4.094 0.004 11 0 "[ . 1 . 2]" 1
368 1 60 ARG HB3 1 61 ARG H 2.945 . 4.090 3.465 2.902 4.025 . 0 0 "[ . 1 . 2]" 1
369 1 45 VAL H 1 47 ASN H 2.845 . 3.890 3.656 3.610 3.712 . 0 0 "[ . 1 . 2]" 1
370 1 64 MET H 1 64 MET HB2 2.670 . 3.540 2.440 2.389 2.505 . 0 0 "[ . 1 . 2]" 1
371 1 61 ARG QB 1 62 MET H 2.670 . 3.540 2.570 2.140 2.811 . 0 0 "[ . 1 . 2]" 1
372 1 52 GLN H 1 52 GLN QB 2.930 . 4.060 2.304 2.194 2.446 . 0 0 "[ . 1 . 2]" 1
373 1 49 THR MG 1 52 GLN H 2.930 . 4.060 2.905 2.509 3.250 . 0 0 "[ . 1 . 2]" 1
374 1 49 THR H 1 52 GLN H 3.055 . 4.310 3.843 3.437 4.207 . 0 0 "[ . 1 . 2]" 1
375 1 39 ARG H 1 40 TYR H 2.800 . 3.800 2.769 2.670 2.959 . 0 0 "[ . 1 . 2]" 1
376 1 40 TYR H 1 40 TYR QB 2.800 . 3.800 2.253 2.189 2.278 . 0 0 "[ . 1 . 2]" 1
377 1 16 TYR H 1 16 TYR QD 2.670 . 3.540 2.618 2.089 3.122 . 0 0 "[ . 1 . 2]" 1
378 1 40 TYR H 1 41 GLU H 2.800 . 3.800 2.729 2.659 2.799 . 0 0 "[ . 1 . 2]" 1
379 1 40 TYR H 1 40 TYR QD 3.040 . 4.280 4.198 4.141 4.219 . 0 0 "[ . 1 . 2]" 1
380 1 39 ARG HB3 1 40 TYR H 2.920 . 4.040 3.836 3.675 3.951 . 0 0 "[ . 1 . 2]" 1
381 1 31 ASN H 1 32 MET H 3.650 . 5.500 3.075 2.654 3.699 . 0 0 "[ . 1 . 2]" 1
382 1 31 ASN H 1 31 ASN HD21 3.650 . 5.500 3.017 2.121 4.013 . 0 0 "[ . 1 . 2]" 1
383 1 31 ASN H 1 31 ASN HD22 3.650 . 5.500 4.148 3.344 4.347 . 0 0 "[ . 1 . 2]" 1
384 1 37 ASP H 1 38 ARG H 3.075 . 4.350 2.724 2.602 2.883 . 0 0 "[ . 1 . 2]" 1
385 1 35 THR HB 1 37 ASP H 3.075 . 4.350 4.347 4.196 4.401 0.051 7 0 "[ . 1 . 2]" 1
386 1 37 ASP H 1 40 TYR QB 3.350 . 4.900 4.872 4.748 4.948 0.048 9 0 "[ . 1 . 2]" 1
387 1 42 VAL H 1 44 ARG H 2.960 . 4.120 4.056 3.957 4.115 . 0 0 "[ . 1 . 2]" 1
388 1 44 ARG H 1 45 VAL H 2.960 . 4.120 2.441 2.357 2.498 . 0 0 "[ . 1 . 2]" 1
389 1 44 ARG H 1 46 LEU H 3.020 . 4.240 3.843 3.772 3.914 . 0 0 "[ . 1 . 2]" 1
390 1 41 GLU HA 1 44 ARG H 3.280 . 4.760 3.439 3.310 3.530 . 0 0 "[ . 1 . 2]" 1
391 1 17 THR H 1 20 GLN H 2.960 . 4.120 3.716 3.451 4.065 . 0 0 "[ . 1 . 2]" 1
392 1 20 GLN H 1 21 THR H 2.960 . 4.120 2.820 2.642 2.946 . 0 0 "[ . 1 . 2]" 1
393 1 46 LEU H 1 48 LEU H 2.920 . 4.040 3.653 3.534 3.747 . 0 0 "[ . 1 . 2]" 1
394 1 45 VAL H 1 46 LEU H 2.800 . 3.800 2.296 2.263 2.340 . 0 0 "[ . 1 . 2]" 1
395 1 43 ALA H 1 46 LEU H 3.275 . 4.750 4.613 4.565 4.658 . 0 0 "[ . 1 . 2]" 1
396 1 46 LEU H 1 47 ASN HA 3.275 . 4.750 4.553 4.475 4.624 . 0 0 "[ . 1 . 2]" 1
397 1 42 VAL HA 1 46 LEU H 3.155 . 4.510 4.099 3.908 4.311 . 0 0 "[ . 1 . 2]" 1
398 1 45 VAL HB 1 46 LEU H 3.040 . 4.280 3.996 3.880 4.094 . 0 0 "[ . 1 . 2]" 1
399 1 46 LEU H 1 46 LEU HB3 2.800 . 3.800 3.566 3.083 3.636 . 0 0 "[ . 1 . 2]" 1
400 1 45 VAL MG1 1 46 LEU H 2.800 . 3.800 3.808 3.767 3.834 0.034 17 0 "[ . 1 . 2]" 1
401 1 19 TYR QD 1 20 GLN H 3.090 . 4.380 4.098 3.873 4.454 0.074 14 0 "[ . 1 . 2]" 1
402 1 28 PHE H 1 29 LEU H 3.020 . 4.240 2.740 2.565 2.821 . 0 0 "[ . 1 . 2]" 1
403 1 29 LEU H 1 30 PHE H 3.050 . 4.300 2.779 2.677 2.869 . 0 0 "[ . 1 . 2]" 1
404 1 28 PHE HB2 1 29 LEU H 3.020 . 4.240 4.121 4.062 4.181 . 0 0 "[ . 1 . 2]" 1
405 1 28 PHE HB3 1 29 LEU H 3.020 . 4.240 3.092 3.043 3.141 . 0 0 "[ . 1 . 2]" 1
406 1 33 TYR H 1 33 TYR QD 3.160 . 4.520 4.267 2.551 4.577 0.057 11 0 "[ . 1 . 2]" 1
407 1 33 TYR H 1 33 TYR HB3 2.805 . 3.810 3.296 2.731 3.835 0.025 6 0 "[ . 1 . 2]" 1
408 1 33 TYR H 1 33 TYR HB2 2.805 . 3.810 3.435 2.514 3.990 0.180 20 0 "[ . 1 . 2]" 1
409 1 32 MET HB2 1 33 TYR H 2.920 . 4.040 3.245 2.698 3.879 . 0 0 "[ . 1 . 2]" 1
410 1 32 MET HB3 1 33 TYR H 2.920 . 4.040 3.923 3.780 4.090 0.050 4 0 "[ . 1 . 2]" 1
411 1 16 TYR HA 1 17 THR H 2.530 . 3.260 2.367 2.228 2.589 . 0 0 "[ . 1 . 2]" 1
412 1 17 THR H 1 20 GLN QG 2.955 . 4.110 2.923 1.707 3.955 0.093 16 0 "[ . 1 . 2]" 1
413 1 17 THR H 1 20 GLN HB2 2.915 . 4.030 2.902 2.414 4.236 0.206 2 0 "[ . 1 . 2]" 1
414 1 17 THR H 1 20 GLN HB3 2.915 . 4.030 3.888 2.925 4.090 0.060 1 0 "[ . 1 . 2]" 1
415 1 35 THR H 1 39 ARG H 3.275 . 4.750 3.953 3.291 4.518 . 0 0 "[ . 1 . 2]" 1
416 1 18 LYS HA 1 21 THR H 3.650 . 5.500 3.839 3.660 4.019 . 0 0 "[ . 1 . 2]" 1
417 1 21 THR H 1 24 LEU H 3.650 . 5.500 4.981 4.889 5.082 . 0 0 "[ . 1 . 2]" 1
418 1 20 GLN HB2 1 21 THR H 3.650 . 5.500 2.788 2.326 3.974 . 0 0 "[ . 1 . 2]" 1
419 1 20 GLN HB3 1 21 THR H 3.650 . 5.500 3.404 2.939 3.952 . 0 0 "[ . 1 . 2]" 1
420 1 3 TRP H 1 3 TRP QB 2.670 . 3.540 2.700 2.340 3.357 . 0 0 "[ . 1 . 2]" 1
421 1 3 TRP HA 1 52 GLN QG 3.485 . 5.170 24.668 13.842 37.280 32.110 8 20 [*******+********-***] 1
422 1 3 TRP QB 1 49 THR HB 3.145 . 4.490 27.049 15.169 42.704 38.214 8 20 [******-+************] 1
423 1 3 TRP QB 1 51 ARG H 3.315 . 4.830 29.219 17.568 44.686 39.856 8 20 [******-+************] 1
424 1 4 ILE H 1 4 ILE QG 2.770 . 3.740 2.312 1.852 2.950 . 0 0 "[ . 1 . 2]" 1
425 1 12 LYS QB 1 15 PRO QG 2.855 . 3.910 2.561 1.789 3.913 0.011 6 0 "[ . 1 . 2]" 1
426 1 12 LYS QB 1 15 PRO HD2 2.960 . 4.120 3.943 3.266 4.224 0.104 1 0 "[ . 1 . 2]" 1
427 1 15 PRO QB 1 16 TYR H 2.785 . 3.770 3.780 1.725 3.931 0.161 7 0 "[ . 1 . 2]" 1
428 1 16 TYR H 1 16 TYR QB 2.305 . 2.810 2.606 2.090 2.921 0.111 17 0 "[ . 1 . 2]" 1
429 1 16 TYR QB 1 17 THR H 2.620 . 3.440 2.477 2.207 2.752 . 0 0 "[ . 1 . 2]" 1
430 1 16 TYR QB 1 17 THR MG 3.545 . 5.290 3.908 3.398 4.611 . 0 0 "[ . 1 . 2]" 1
431 1 16 TYR QB 1 21 THR MG 2.965 . 4.130 4.076 3.768 4.169 0.039 19 0 "[ . 1 . 2]" 1
432 1 17 THR MG 1 18 LYS QD 3.570 . 5.340 5.084 4.464 5.384 0.044 14 0 "[ . 1 . 2]" 1
433 1 17 THR MG 1 20 GLN QB 3.280 . 4.760 2.627 1.940 4.170 . 0 0 "[ . 1 . 2]" 1
434 1 18 LYS QB 1 18 LYS QD 2.555 . 3.310 2.303 2.125 2.740 . 0 0 "[ . 1 . 2]" 1
435 1 19 TYR HA 1 22 LEU QD 3.395 . 4.990 2.357 2.117 2.558 . 0 0 "[ . 1 . 2]" 1
436 1 20 GLN H 1 20 GLN QB 2.105 . 2.410 2.344 2.189 2.419 0.009 9 0 "[ . 1 . 2]" 1
437 1 20 GLN H 1 46 LEU QD 2.950 . 4.100 3.864 3.334 4.012 . 0 0 "[ . 1 . 2]" 1
438 1 20 GLN QG 1 46 LEU QD 3.435 . 5.070 3.225 2.485 4.418 . 0 0 "[ . 1 . 2]" 1
439 1 21 THR HA 1 24 LEU QB 2.735 . 3.670 2.461 2.292 2.729 . 0 0 "[ . 1 . 2]" 1
440 1 21 THR HA 1 24 LEU QD 2.740 . 3.680 2.814 2.002 3.415 . 0 0 "[ . 1 . 2]" 1
441 1 22 LEU H 1 22 LEU QD 3.050 . 4.300 3.667 3.648 3.691 . 0 0 "[ . 1 . 2]" 1
442 1 22 LEU HA 1 25 GLU QG 3.095 . 4.390 2.342 2.026 2.568 . 0 0 "[ . 1 . 2]" 1
443 1 22 LEU QD 1 23 GLU H 2.880 . 3.960 3.389 3.191 3.513 . 0 0 "[ . 1 . 2]" 1
444 1 22 LEU QD 1 45 VAL MG1 3.620 . 5.440 5.034 4.604 5.424 . 0 0 "[ . 1 . 2]" 1
445 1 22 LEU QD 1 45 VAL MG2 3.140 . 4.480 4.180 3.883 4.302 . 0 0 "[ . 1 . 2]" 1
446 1 23 GLU H 1 46 LEU QD 2.890 . 3.980 2.878 2.679 3.121 . 0 0 "[ . 1 . 2]" 1
447 1 23 GLU HA 1 46 LEU QD 3.565 . 5.330 3.841 3.783 4.004 . 0 0 "[ . 1 . 2]" 1
448 1 23 GLU HB2 1 46 LEU QB 3.570 . 5.340 4.365 3.771 4.596 . 0 0 "[ . 1 . 2]" 1
449 1 23 GLU HB3 1 46 LEU QB 3.295 . 4.790 4.748 4.077 4.862 0.072 10 0 "[ . 1 . 2]" 1
450 1 23 GLU HB3 1 46 LEU QD 2.925 . 4.050 2.175 1.933 2.694 . 0 0 "[ . 1 . 2]" 1
451 1 23 GLU QG 1 46 LEU QD 2.410 . 3.020 2.102 1.837 2.237 . 0 0 "[ . 1 . 2]" 1
452 1 24 LEU H 1 24 LEU QB 2.600 . 3.400 2.350 2.133 2.503 . 0 0 "[ . 1 . 2]" 1
453 1 24 LEU H 1 24 LEU QD 2.675 . 3.550 2.767 2.159 3.113 . 0 0 "[ . 1 . 2]" 1
454 1 24 LEU H 1 46 LEU QD 2.765 . 3.730 3.171 3.021 3.407 . 0 0 "[ . 1 . 2]" 1
455 1 24 LEU HA 1 24 LEU QD 2.680 . 3.560 2.146 1.976 2.464 . 0 0 "[ . 1 . 2]" 1
456 1 24 LEU HA 1 27 GLU QB 3.075 . 4.350 3.949 3.300 4.387 0.037 7 0 "[ . 1 . 2]" 1
457 1 24 LEU HG 1 46 LEU QD 3.200 . 4.600 3.253 2.540 4.313 . 0 0 "[ . 1 . 2]" 1
458 1 24 LEU QD 1 42 VAL MG2 3.225 . 4.650 4.570 4.176 4.698 0.048 17 0 "[ . 1 . 2]" 1
459 1 24 LEU QD 1 46 LEU QD 2.670 . 3.540 2.366 1.905 2.863 . 0 0 "[ . 1 . 2]" 1
460 1 24 LEU QD 1 53 VAL QG 2.965 . 4.130 3.391 2.569 3.988 . 0 0 "[ . 1 . 2]" 1
461 1 25 GLU H 1 25 GLU QG 2.125 . 2.450 2.212 2.045 2.354 . 0 0 "[ . 1 . 2]" 1
462 1 25 GLU HA 1 25 GLU QG 2.670 . 3.540 3.339 3.330 3.343 . 0 0 "[ . 1 . 2]" 1
463 1 25 GLU QG 1 26 LYS H 2.225 . 2.650 2.296 2.079 2.454 . 0 0 "[ . 1 . 2]" 1
464 1 25 GLU QG 1 26 LYS QB 2.970 . 4.140 3.805 3.596 3.932 . 0 0 "[ . 1 . 2]" 1
465 1 26 LYS HA 1 29 LEU QD 3.120 . 4.440 2.672 2.225 3.059 . 0 0 "[ . 1 . 2]" 1
466 1 26 LYS QB 1 26 LYS QE 2.660 . 3.520 3.038 1.904 3.851 0.331 12 0 "[ . 1 . 2]" 1
467 1 26 LYS QB 1 27 GLU QB 3.415 . 5.030 4.126 3.760 4.389 . 0 0 "[ . 1 . 2]" 1
468 1 27 GLU HA 1 27 GLU QG 2.705 . 3.610 2.939 2.455 3.343 . 0 0 "[ . 1 . 2]" 1
469 1 27 GLU QB 1 28 PHE H 2.645 . 3.490 3.051 2.642 3.637 0.147 4 0 "[ . 1 . 2]" 1
470 1 28 PHE H 1 28 PHE QB 2.415 . 3.030 2.243 2.229 2.254 . 0 0 "[ . 1 . 2]" 1
471 1 28 PHE QB 1 29 LEU QD 3.540 . 5.280 3.015 2.610 3.237 . 0 0 "[ . 1 . 2]" 1
472 1 28 PHE QB 1 30 PHE H 3.405 . 5.010 5.345 5.289 5.399 0.389 2 0 "[ . 1 . 2]" 1
473 1 29 LEU H 1 29 LEU QB 2.235 . 2.670 2.646 2.601 2.733 0.063 2 0 "[ . 1 . 2]" 1
474 1 29 LEU QB 1 30 PHE H 3.090 . 4.380 2.083 2.019 2.154 . 0 0 "[ . 1 . 2]" 1
475 1 30 PHE H 1 30 PHE QB 2.200 . 2.600 2.344 2.023 2.415 . 0 0 "[ . 1 . 2]" 1
476 1 30 PHE H 1 34 LEU QB 3.570 . 5.340 8.620 7.234 10.574 5.234 1 20 [+*****************-*] 1
477 1 30 PHE QB 1 31 ASN H 2.880 . 3.960 2.273 2.096 2.584 . 0 0 "[ . 1 . 2]" 1
478 1 32 MET H 1 32 MET QG 2.140 . 2.480 2.616 1.865 3.193 0.713 18 4 "[ *. -1 . +*2]" 1
479 1 32 MET QB 1 33 TYR H 2.645 . 3.490 3.085 2.644 3.541 0.051 4 0 "[ . 1 . 2]" 1
480 1 32 MET QB 1 33 TYR QD 3.025 . 4.250 4.686 2.214 5.624 1.374 9 16 "[ **** **+1******-**2]" 1
481 1 32 MET QG 1 33 TYR H 2.775 . 3.750 4.266 2.048 4.760 1.010 4 15 "[ *+.* *** ********-]" 1
482 1 32 MET QG 1 33 TYR QB 3.380 . 4.960 5.137 2.761 5.618 0.658 1 6 "[+ -.* ** . *]" 1
483 1 34 LEU H 1 34 LEU QD 3.145 . 4.490 3.443 1.874 3.978 . 0 0 "[ . 1 . 2]" 1
484 1 34 LEU QB 1 35 THR H 2.865 . 3.930 2.739 1.956 3.536 . 0 0 "[ . 1 . 2]" 1
485 1 34 LEU QB 1 35 THR MG 3.425 . 5.050 4.179 3.349 4.866 . 0 0 "[ . 1 . 2]" 1
486 1 34 LEU QB 1 39 ARG H 3.555 . 5.310 4.325 3.024 5.350 0.040 3 0 "[ . 1 . 2]" 1
487 1 34 LEU QD 1 38 ARG QB 2.565 . 3.330 2.322 1.781 2.781 0.019 2 0 "[ . 1 . 2]" 1
488 1 34 LEU QD 1 38 ARG QG 3.050 . 4.300 2.391 1.762 3.676 0.038 12 0 "[ . 1 . 2]" 1
489 1 34 LEU QD 1 39 ARG H 3.185 . 4.570 3.505 2.366 4.172 . 0 0 "[ . 1 . 2]" 1
490 1 34 LEU QD 1 39 ARG HA 3.100 . 4.400 3.417 2.239 4.412 0.012 4 0 "[ . 1 . 2]" 1
491 1 34 LEU QD 1 39 ARG QG 3.105 . 4.410 2.465 1.854 3.854 . 0 0 "[ . 1 . 2]" 1
492 1 34 LEU QD 1 42 VAL MG2 3.095 . 4.390 3.404 2.390 4.079 . 0 0 "[ . 1 . 2]" 1
493 1 34 LEU QD 1 53 VAL QG 3.585 . 5.370 3.091 2.214 4.731 . 0 0 "[ . 1 . 2]" 1
494 1 35 THR H 1 38 ARG QB 2.865 . 3.930 2.407 1.888 2.756 . 0 0 "[ . 1 . 2]" 1
495 1 35 THR MG 1 36 ARG QB 3.300 . 4.800 4.301 3.759 4.623 . 0 0 "[ . 1 . 2]" 1
496 1 36 ARG H 1 36 ARG QB 2.420 . 3.040 2.240 2.185 2.379 . 0 0 "[ . 1 . 2]" 1
497 1 36 ARG HA 1 36 ARG QD 2.895 . 3.990 3.750 2.039 4.131 0.141 6 0 "[ . 1 . 2]" 1
498 1 36 ARG QB 1 37 ASP H 2.415 . 3.030 2.665 2.524 2.891 . 0 0 "[ . 1 . 2]" 1
499 1 36 ARG QG 1 50 GLU QB 3.065 . 4.330 4.110 3.594 4.351 0.021 1 0 "[ . 1 . 2]" 1
500 1 37 ASP H 1 37 ASP QB 2.235 . 2.670 2.481 2.435 2.527 . 0 0 "[ . 1 . 2]" 1
501 1 37 ASP QB 1 38 ARG H 2.365 . 2.930 2.569 2.146 2.933 0.003 14 0 "[ . 1 . 2]" 1
502 1 37 ASP QB 1 38 ARG QB 3.490 . 5.180 3.979 3.794 4.314 . 0 0 "[ . 1 . 2]" 1
503 1 37 ASP QB 1 41 GLU HB3 3.570 . 5.340 5.111 4.532 5.361 0.021 12 0 "[ . 1 . 2]" 1
504 1 38 ARG H 1 38 ARG QB 2.255 . 2.710 2.204 2.070 2.292 . 0 0 "[ . 1 . 2]" 1
505 1 38 ARG H 1 38 ARG QG 3.570 . 5.340 3.305 2.526 4.060 . 0 0 "[ . 1 . 2]" 1
506 1 38 ARG HA 1 38 ARG QG 2.610 . 3.420 2.694 2.456 2.965 . 0 0 "[ . 1 . 2]" 1
507 1 38 ARG HA 1 38 ARG QD 2.415 . 3.030 2.021 1.959 2.084 . 0 0 "[ . 1 . 2]" 1
508 1 38 ARG QB 1 39 ARG H 2.820 . 3.840 2.431 2.224 2.640 . 0 0 "[ . 1 . 2]" 1
509 1 38 ARG QB 1 39 ARG QG 3.250 . 4.700 3.264 3.002 3.516 . 0 0 "[ . 1 . 2]" 1
510 1 38 ARG QB 1 42 VAL MG2 3.480 . 5.160 3.918 3.407 4.474 . 0 0 "[ . 1 . 2]" 1
511 1 38 ARG QG 1 42 VAL MG1 3.060 . 4.320 3.522 2.211 4.248 . 0 0 "[ . 1 . 2]" 1
512 1 38 ARG QD 1 42 VAL HB 3.500 . 5.200 5.187 4.771 5.242 0.042 9 0 "[ . 1 . 2]" 1
513 1 38 ARG QD 1 42 VAL MG1 2.755 . 3.710 2.552 2.262 2.659 . 0 0 "[ . 1 . 2]" 1
514 1 39 ARG H 1 39 ARG QG 3.150 . 4.500 2.053 1.889 2.363 . 0 0 "[ . 1 . 2]" 1
515 1 39 ARG HA 1 39 ARG QG 2.690 . 3.580 2.492 2.389 3.012 . 0 0 "[ . 1 . 2]" 1
516 1 39 ARG HA 1 53 VAL QG 3.620 . 5.440 2.634 1.859 3.221 . 0 0 "[ . 1 . 2]" 1
517 1 39 ARG HB2 1 39 ARG QD 2.710 . 3.620 2.495 2.262 3.309 . 0 0 "[ . 1 . 2]" 1
518 1 39 ARG HB3 1 54 LYS QG 3.570 . 5.340 4.693 3.239 5.382 0.042 8 0 "[ . 1 . 2]" 1
519 1 39 ARG QG 1 40 TYR H 3.220 . 4.640 4.116 3.994 4.309 . 0 0 "[ . 1 . 2]" 1
520 1 39 ARG QG 1 53 VAL QG 2.750 . 3.700 2.832 2.099 3.329 . 0 0 "[ . 1 . 2]" 1
521 1 39 ARG QG 1 54 LYS QG 3.490 . 5.180 4.044 2.711 4.556 . 0 0 "[ . 1 . 2]" 1
522 1 39 ARG QG 1 54 LYS QD 3.105 . 4.410 4.061 2.131 4.418 0.008 6 0 "[ . 1 . 2]" 1
523 1 39 ARG QD 1 54 LYS QE 3.055 . 4.310 3.995 2.882 4.335 0.025 2 0 "[ . 1 . 2]" 1
524 1 41 GLU HA 1 44 ARG QB 3.380 . 4.960 2.804 2.640 2.947 . 0 0 "[ . 1 . 2]" 1
525 1 41 GLU HB3 1 44 ARG QB 3.535 . 5.270 5.025 4.827 5.180 . 0 0 "[ . 1 . 2]" 1
526 1 42 VAL MG1 1 46 LEU QD 3.620 . 5.440 4.014 3.716 4.474 . 0 0 "[ . 1 . 2]" 1
527 1 42 VAL MG2 1 46 LEU QB 3.540 . 5.280 4.114 3.937 4.293 . 0 0 "[ . 1 . 2]" 1
528 1 42 VAL MG2 1 46 LEU QD 2.805 . 3.810 3.168 2.891 3.837 0.027 1 0 "[ . 1 . 2]" 1
529 1 43 ALA H 1 44 ARG QB 3.010 . 4.220 4.259 4.241 4.276 0.056 13 0 "[ . 1 . 2]" 1
530 1 43 ALA HA 1 46 LEU QB 2.975 . 4.150 2.781 2.509 3.151 . 0 0 "[ . 1 . 2]" 1
531 1 43 ALA HA 1 48 LEU QB 2.775 . 3.750 2.797 2.514 3.190 . 0 0 "[ . 1 . 2]" 1
532 1 43 ALA HA 1 53 VAL QG 2.930 . 4.060 3.296 2.537 3.904 . 0 0 "[ . 1 . 2]" 1
533 1 43 ALA MB 1 44 ARG QB 3.290 . 4.780 4.346 4.272 4.400 . 0 0 "[ . 1 . 2]" 1
534 1 43 ALA MB 1 44 ARG QG 3.005 . 4.210 3.374 3.255 3.618 . 0 0 "[ . 1 . 2]" 1
535 1 43 ALA MB 1 50 GLU QG 2.720 . 3.640 2.829 2.531 3.100 . 0 0 "[ . 1 . 2]" 1
536 1 43 ALA MB 1 53 VAL QG 2.930 . 4.060 2.541 2.121 2.908 . 0 0 "[ . 1 . 2]" 1
537 1 44 ARG H 1 44 ARG QG 2.645 . 3.490 2.571 2.435 2.783 . 0 0 "[ . 1 . 2]" 1
538 1 44 ARG HA 1 44 ARG QD 3.095 . 4.390 2.941 1.944 4.173 . 0 0 "[ . 1 . 2]" 1
539 1 44 ARG QB 1 44 ARG QD 2.545 . 3.290 2.475 2.277 2.807 . 0 0 "[ . 1 . 2]" 1
540 1 44 ARG QB 1 45 VAL MG1 2.960 . 4.120 2.916 2.828 2.990 . 0 0 "[ . 1 . 2]" 1
541 1 44 ARG QG 1 45 VAL MG1 3.555 . 5.310 4.614 4.478 4.740 . 0 0 "[ . 1 . 2]" 1
542 1 45 VAL HA 1 46 LEU QD 3.620 . 5.440 4.920 4.822 4.990 . 0 0 "[ . 1 . 2]" 1
543 1 45 VAL MG1 1 46 LEU QD 3.175 . 4.550 4.576 4.531 4.611 0.061 13 0 "[ . 1 . 2]" 1
544 1 45 VAL MG2 1 46 LEU QD 2.735 . 3.670 2.514 2.325 2.609 . 0 0 "[ . 1 . 2]" 1
545 1 46 LEU H 1 46 LEU QB 2.530 . 3.260 2.360 2.187 2.414 . 0 0 "[ . 1 . 2]" 1
546 1 46 LEU H 1 46 LEU QD 2.575 . 3.350 3.307 3.241 3.365 0.015 1 0 "[ . 1 . 2]" 1
547 1 46 LEU HA 1 46 LEU QD 2.750 . 3.700 1.977 1.939 2.032 . 0 0 "[ . 1 . 2]" 1
548 1 46 LEU QB 1 47 ASN H 2.720 . 3.640 3.361 3.227 3.441 . 0 0 "[ . 1 . 2]" 1
549 1 46 LEU QB 1 48 LEU H 3.005 . 4.210 3.033 2.940 3.145 . 0 0 "[ . 1 . 2]" 1
550 1 46 LEU QB 1 53 VAL QG 3.135 . 4.470 3.945 3.258 4.384 . 0 0 "[ . 1 . 2]" 1
551 1 46 LEU QD 1 53 VAL QG 3.170 . 4.540 3.158 2.695 3.850 . 0 0 "[ . 1 . 2]" 1
552 1 47 ASN H 1 47 ASN QB 2.680 . 3.560 3.208 2.910 3.359 . 0 0 "[ . 1 . 2]" 1
553 1 48 LEU QB 1 48 LEU MD1 2.565 . 3.330 2.096 2.092 2.100 . 0 0 "[ . 1 . 2]" 1
554 1 48 LEU QB 1 53 VAL H 3.245 . 4.690 4.143 3.551 4.612 . 0 0 "[ . 1 . 2]" 1
555 1 48 LEU QB 1 53 VAL QG 2.725 . 3.650 2.896 2.214 3.613 . 0 0 "[ . 1 . 2]" 1
556 1 50 GLU H 1 50 GLU QG 2.635 . 3.470 2.183 1.932 3.144 . 0 0 "[ . 1 . 2]" 1
557 1 50 GLU HA 1 50 GLU QG 2.640 . 3.480 2.455 2.412 2.503 . 0 0 "[ . 1 . 2]" 1
558 1 50 GLU QG 1 51 ARG H 3.315 . 4.830 4.081 3.905 4.536 . 0 0 "[ . 1 . 2]" 1
559 1 51 ARG HA 1 51 ARG QG 2.635 . 3.470 2.583 2.327 3.039 . 0 0 "[ . 1 . 2]" 1
560 1 51 ARG HA 1 51 ARG QD 2.880 . 3.960 3.197 2.054 4.117 0.157 5 0 "[ . 1 . 2]" 1
561 1 51 ARG HA 1 54 LYS QE 2.975 . 4.150 3.095 1.838 4.184 0.034 15 0 "[ . 1 . 2]" 1
562 1 51 ARG QB 1 52 GLN QG 3.570 . 5.340 4.434 3.368 5.435 0.095 4 0 "[ . 1 . 2]" 1
563 1 52 GLN H 1 52 GLN QG 3.010 . 4.220 3.158 2.178 4.054 . 0 0 "[ . 1 . 2]" 1
564 1 52 GLN H 1 53 VAL QG 3.040 . 4.280 3.858 3.497 4.085 . 0 0 "[ . 1 . 2]" 1
565 1 53 VAL H 1 53 VAL QG 2.645 . 3.490 2.011 1.861 2.259 . 0 0 "[ . 1 . 2]" 1
566 1 53 VAL QG 1 54 LYS H 2.510 . 3.220 2.631 1.937 3.127 . 0 0 "[ . 1 . 2]" 1
567 1 53 VAL QG 1 54 LYS HA 3.620 . 5.440 3.192 2.990 3.395 . 0 0 "[ . 1 . 2]" 1
568 1 54 LYS H 1 54 LYS QB 2.735 . 3.670 2.488 2.193 2.651 . 0 0 "[ . 1 . 2]" 1
569 1 54 LYS QB 1 54 LYS QE 2.580 . 3.360 2.465 1.883 3.505 0.145 7 0 "[ . 1 . 2]" 1
570 1 54 LYS QB 1 55 ILE H 3.065 . 4.330 2.933 2.068 3.526 . 0 0 "[ . 1 . 2]" 1
571 1 54 LYS QE 1 55 ILE H 3.260 . 4.720 3.973 3.200 4.502 . 0 0 "[ . 1 . 2]" 1
572 1 56 TRP H 1 56 TRP QB 2.365 . 2.930 2.222 2.062 2.257 . 0 0 "[ . 1 . 2]" 1
573 1 57 PHE H 1 57 PHE QB 2.480 . 3.160 2.350 2.237 2.428 . 0 0 "[ . 1 . 2]" 1
574 1 57 PHE QB 1 58 GLN HA 3.025 . 4.250 3.892 3.843 3.951 . 0 0 "[ . 1 . 2]" 1
575 1 58 GLN H 1 58 GLN QG 2.900 . 4.000 3.218 2.211 4.053 0.053 3 0 "[ . 1 . 2]" 1
576 1 58 GLN HA 1 58 GLN QG 2.540 . 3.280 2.580 2.315 2.956 . 0 0 "[ . 1 . 2]" 1
577 1 58 GLN HB2 1 62 MET QG 3.570 . 5.340 5.077 4.610 5.378 0.038 2 0 "[ . 1 . 2]" 1
578 1 59 ASN HA 1 62 MET QG 2.940 . 4.080 2.141 1.812 2.496 . 0 0 "[ . 1 . 2]" 1
579 1 59 ASN HB3 1 62 MET QG 3.320 . 4.840 4.425 4.011 4.813 . 0 0 "[ . 1 . 2]" 1
580 1 60 ARG QB 1 61 ARG H 2.665 . 3.530 2.956 2.790 3.592 0.062 13 0 "[ . 1 . 2]" 1
581 1 61 ARG HA 1 61 ARG QD 2.765 . 3.730 2.913 1.949 3.811 0.081 20 0 "[ . 1 . 2]" 1
582 1 61 ARG HA 1 65 LYS QG 3.020 . 4.240 4.030 3.725 4.287 0.047 6 0 "[ . 1 . 2]" 1
583 1 61 ARG QB 1 61 ARG QD 2.635 . 3.470 2.297 2.094 2.789 . 0 0 "[ . 1 . 2]" 1
584 1 61 ARG QB 1 65 LYS QG 3.145 . 4.490 3.590 2.932 4.399 . 0 0 "[ . 1 . 2]" 1
585 1 62 MET H 1 62 MET QG 2.075 . 2.350 1.915 1.818 2.050 . 0 0 "[ . 1 . 2]" 1
586 1 62 MET HA 1 62 MET QG 2.635 . 3.470 2.592 2.436 3.319 . 0 0 "[ . 1 . 2]" 1
587 1 62 MET QG 1 65 LYS QB 3.270 . 4.740 4.375 4.079 4.783 0.043 9 0 "[ . 1 . 2]" 1
588 1 63 LYS QB 1 63 LYS QE 2.990 . 4.180 2.768 1.925 3.602 . 0 0 "[ . 1 . 2]" 1
589 1 63 LYS QB 1 64 MET H 2.720 . 3.640 3.493 3.413 3.570 . 0 0 "[ . 1 . 2]" 1
590 1 63 LYS QE 1 64 MET HA 3.205 . 4.610 4.553 4.371 4.651 0.041 7 0 "[ . 1 . 2]" 1
591 1 63 LYS QE 1 64 MET QG 2.685 . 3.570 2.961 2.464 3.539 . 0 0 "[ . 1 . 2]" 1
592 1 64 MET H 1 64 MET QG 2.510 . 3.220 2.417 2.237 2.529 . 0 0 "[ . 1 . 2]" 1
593 1 65 LYS H 1 65 LYS QG 2.800 . 3.800 2.641 2.254 2.945 . 0 0 "[ . 1 . 2]" 1
594 1 65 LYS HA 1 65 LYS QD 2.520 . 3.240 1.992 1.914 2.079 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 32
_Distance_constraint_stats_list.Viol_count 86
_Distance_constraint_stats_list.Viol_total 47.178
_Distance_constraint_stats_list.Viol_max 0.089
_Distance_constraint_stats_list.Viol_rms 0.0122
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0037
_Distance_constraint_stats_list.Viol_average_violations_only 0.0274
_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 18 LYS 0.128 0.036 6 0 "[ . 1 . 2]"
1 19 TYR 0.149 0.037 20 0 "[ . 1 . 2]"
1 20 GLN 0.089 0.035 5 0 "[ . 1 . 2]"
1 22 LEU 0.128 0.036 6 0 "[ . 1 . 2]"
1 23 GLU 1.309 0.089 10 0 "[ . 1 . 2]"
1 24 LEU 0.089 0.035 5 0 "[ . 1 . 2]"
1 27 GLU 1.160 0.089 10 0 "[ . 1 . 2]"
1 36 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 ASP 0.011 0.011 13 0 "[ . 1 . 2]"
1 38 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 ARG 0.496 0.049 10 0 "[ . 1 . 2]"
1 40 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 GLU 0.058 0.014 2 0 "[ . 1 . 2]"
1 42 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 ALA 0.496 0.049 10 0 "[ . 1 . 2]"
1 44 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 VAL 0.047 0.014 2 0 "[ . 1 . 2]"
1 52 GLN 0.005 0.005 10 0 "[ . 1 . 2]"
1 53 VAL 0.091 0.025 18 0 "[ . 1 . 2]"
1 55 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 TRP 0.084 0.039 6 0 "[ . 1 . 2]"
1 57 PHE 0.177 0.034 14 0 "[ . 1 . 2]"
1 59 ASN 0.018 0.010 14 0 "[ . 1 . 2]"
1 60 ARG 0.079 0.039 6 0 "[ . 1 . 2]"
1 61 ARG 0.085 0.034 14 0 "[ . 1 . 2]"
1 63 LYS 0.018 0.010 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 18 LYS O 1 22 LEU N 3.000 2.600 3.500 3.076 2.917 3.210 . 0 0 "[ . 1 . 2]" 2
2 1 18 LYS O 1 22 LEU H 2.000 . 2.500 2.399 2.243 2.536 0.036 6 0 "[ . 1 . 2]" 2
3 1 19 TYR O 1 23 GLU N 3.000 2.600 3.500 3.331 3.101 3.439 . 0 0 "[ . 1 . 2]" 2
4 1 19 TYR O 1 23 GLU H 2.000 . 2.500 2.429 2.172 2.537 0.037 20 0 "[ . 1 . 2]" 2
5 1 20 GLN O 1 24 LEU N 3.000 2.600 3.500 3.314 3.090 3.478 . 0 0 "[ . 1 . 2]" 2
6 1 20 GLN O 1 24 LEU H 2.000 . 2.500 2.360 2.120 2.535 0.035 5 0 "[ . 1 . 2]" 2
7 1 23 GLU O 1 27 GLU N 3.000 2.600 3.500 3.470 3.379 3.513 0.013 15 0 "[ . 1 . 2]" 2
8 1 23 GLU O 1 27 GLU H 2.000 . 2.500 2.557 2.525 2.589 0.089 10 0 "[ . 1 . 2]" 2
9 1 36 ARG O 1 40 TYR N 3.000 2.600 3.500 3.059 2.937 3.255 . 0 0 "[ . 1 . 2]" 2
10 1 36 ARG O 1 40 TYR H 2.000 . 2.500 2.238 2.084 2.495 . 0 0 "[ . 1 . 2]" 2
11 1 37 ASP O 1 41 GLU N 3.000 2.600 3.500 3.300 3.051 3.487 . 0 0 "[ . 1 . 2]" 2
12 1 37 ASP O 1 41 GLU H 2.000 . 2.500 2.329 2.074 2.511 0.011 13 0 "[ . 1 . 2]" 2
13 1 38 ARG O 1 42 VAL N 3.000 2.600 3.500 2.927 2.788 3.046 . 0 0 "[ . 1 . 2]" 2
14 1 38 ARG O 1 42 VAL H 2.000 . 2.500 1.960 1.839 2.080 . 0 0 "[ . 1 . 2]" 2
15 1 39 ARG O 1 43 ALA N 3.000 2.600 3.500 3.159 3.109 3.250 . 0 0 "[ . 1 . 2]" 2
16 1 39 ARG O 1 43 ALA H 2.000 . 2.500 2.525 2.510 2.549 0.049 10 0 "[ . 1 . 2]" 2
17 1 40 TYR O 1 44 ARG N 3.000 2.600 3.500 2.942 2.772 3.140 . 0 0 "[ . 1 . 2]" 2
18 1 40 TYR O 1 44 ARG H 2.000 . 2.500 2.158 1.962 2.418 . 0 0 "[ . 1 . 2]" 2
19 1 41 GLU O 1 45 VAL N 3.000 2.600 3.500 3.307 3.218 3.398 . 0 0 "[ . 1 . 2]" 2
20 1 41 GLU O 1 45 VAL H 2.000 . 2.500 2.460 2.372 2.514 0.014 2 0 "[ . 1 . 2]" 2
21 1 52 GLN O 1 56 TRP N 3.000 2.600 3.500 3.066 2.736 3.252 . 0 0 "[ . 1 . 2]" 2
22 1 52 GLN O 1 56 TRP H 2.000 . 2.500 2.297 1.955 2.505 0.005 10 0 "[ . 1 . 2]" 2
23 1 53 VAL O 1 57 PHE N 3.000 2.600 3.500 3.413 3.305 3.484 . 0 0 "[ . 1 . 2]" 2
24 1 53 VAL O 1 57 PHE H 2.000 . 2.500 2.466 2.342 2.525 0.025 18 0 "[ . 1 . 2]" 2
25 1 55 ILE O 1 59 ASN N 3.000 2.600 3.500 3.087 2.927 3.357 . 0 0 "[ . 1 . 2]" 2
26 1 55 ILE O 1 59 ASN H 2.000 . 2.500 2.127 1.994 2.386 . 0 0 "[ . 1 . 2]" 2
27 1 56 TRP O 1 60 ARG N 3.000 2.600 3.500 3.321 2.934 3.486 . 0 0 "[ . 1 . 2]" 2
28 1 56 TRP O 1 60 ARG H 2.000 . 2.500 2.375 2.016 2.539 0.039 6 0 "[ . 1 . 2]" 2
29 1 57 PHE O 1 61 ARG N 3.000 2.600 3.500 3.145 2.854 3.265 . 0 0 "[ . 1 . 2]" 2
30 1 57 PHE O 1 61 ARG H 2.000 . 2.500 2.441 2.197 2.534 0.034 14 0 "[ . 1 . 2]" 2
31 1 59 ASN O 1 63 LYS N 3.000 2.600 3.500 3.268 2.824 3.459 . 0 0 "[ . 1 . 2]" 2
32 1 59 ASN O 1 63 LYS H 2.000 . 2.500 2.328 1.981 2.510 0.010 14 0 "[ . 1 . 2]" 2
stop_
save_
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