Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
570569 | 2mch RC | 19439 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mch
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 674
_Distance_constraint_stats_list.Viol_count 1296
_Distance_constraint_stats_list.Viol_total 14433.417
_Distance_constraint_stats_list.Viol_max 5.013
_Distance_constraint_stats_list.Viol_rms 0.4208
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0535
_Distance_constraint_stats_list.Viol_average_violations_only 0.5568
_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 14 ALA 0.762 0.093 15 0 "[ . 1 . 2]"
1 15 LEU 5.999 0.245 18 0 "[ . 1 . 2]"
1 16 ALA 4.055 0.279 3 0 "[ . 1 . 2]"
1 17 ALA 5.487 0.254 8 0 "[ . 1 . 2]"
1 18 LEU 4.626 0.773 8 1 "[ . + 1 . 2]"
1 19 HIS 531.444 5.013 7 20 [-*****+*************]
1 20 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLU 0.141 0.048 6 0 "[ . 1 . 2]"
1 22 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 PRO 1.370 0.085 13 0 "[ . 1 . 2]"
1 24 LEU 19.027 1.102 1 13 "[+** * *-** * ** * *2]"
1 25 ALA 0.345 0.054 20 0 "[ . 1 . 2]"
1 26 GLY 2.225 0.119 5 0 "[ . 1 . 2]"
1 27 LEU 312.276 5.013 7 20 [*****-+*************]
1 28 PRO 189.191 4.839 12 20 [*******-***+********]
1 29 VAL 97.366 3.015 3 20 [**+****-************]
1 30 THR 5.884 0.254 17 0 "[ . 1 . 2]"
1 31 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 SER 0.055 0.017 2 0 "[ . 1 . 2]"
1 33 ASP 2.081 0.128 10 0 "[ . 1 . 2]"
1 34 ALA 0.486 0.031 15 0 "[ . 1 . 2]"
1 35 ARG 0.842 0.069 8 0 "[ . 1 . 2]"
1 36 VAL 2.190 0.279 3 0 "[ . 1 . 2]"
1 37 LEU 5.342 0.254 8 0 "[ . 1 . 2]"
1 38 ILE 1.526 0.077 17 0 "[ . 1 . 2]"
1 39 PHE 3.350 0.118 17 0 "[ . 1 . 2]"
1 40 ASN 1.232 0.118 17 0 "[ . 1 . 2]"
1 41 GLU 0.076 0.031 17 0 "[ . 1 . 2]"
1 42 TRP 4.288 0.190 11 0 "[ . 1 . 2]"
1 43 GLU 1.526 0.142 12 0 "[ . 1 . 2]"
1 44 GLU 0.209 0.064 7 0 "[ . 1 . 2]"
1 45 ARG 4.732 0.247 11 0 "[ . 1 . 2]"
1 46 LYS 9.488 0.534 9 2 "[ . +1 . -2]"
1 47 LYS 0.688 0.217 11 0 "[ . 1 . 2]"
1 48 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 ASP 6.223 0.315 6 0 "[ . 1 . 2]"
1 50 PRO 3.676 0.141 5 0 "[ . 1 . 2]"
1 51 TRP 4.019 0.119 2 0 "[ . 1 . 2]"
1 52 LEU 12.259 0.534 9 2 "[ . +1 . -2]"
1 53 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 LEU 7.324 0.190 11 0 "[ . 1 . 2]"
1 55 ASP 0.105 0.056 15 0 "[ . 1 . 2]"
1 56 MET 5.407 0.115 20 0 "[ . 1 . 2]"
1 57 SER 0.099 0.057 2 0 "[ . 1 . 2]"
1 58 ASP 0.019 0.010 4 0 "[ . 1 . 2]"
1 59 LYS 0.440 0.117 11 0 "[ . 1 . 2]"
1 60 ALA 4.837 0.178 12 0 "[ . 1 . 2]"
1 61 ILE 6.081 0.178 12 0 "[ . 1 . 2]"
1 62 PHE 6.604 0.140 1 0 "[ . 1 . 2]"
1 63 ARG 0.919 0.082 1 0 "[ . 1 . 2]"
1 64 ARG 0.481 0.043 7 0 "[ . 1 . 2]"
1 65 TYR 0.057 0.015 7 0 "[ . 1 . 2]"
1 66 PRO 0.041 0.013 8 0 "[ . 1 . 2]"
1 67 HIS 112.973 3.015 3 20 [**+****-************]
1 68 LEU 38.986 1.979 15 20 [-*************+*****]
1 69 ARG 2.257 0.115 6 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 36 VAL H 1 36 VAL HB . . 3.300 2.427 2.377 2.586 . 0 0 "[ . 1 . 2]" 1
2 1 48 SER H 1 48 SER QB . . 3.650 2.370 2.226 2.711 . 0 0 "[ . 1 . 2]" 1
3 1 49 ASP H 1 49 ASP HB2 . . 3.990 2.718 2.689 2.762 . 0 0 "[ . 1 . 2]" 1
4 1 49 ASP H 1 49 ASP HB3 . . 3.990 3.786 3.762 3.829 . 0 0 "[ . 1 . 2]" 1
5 1 49 ASP HA 1 51 TRP H . . 4.480 4.185 4.146 4.243 . 0 0 "[ . 1 . 2]" 1
6 1 62 PHE HA 1 65 TYR H . . 4.370 3.464 3.371 3.551 . 0 0 "[ . 1 . 2]" 1
7 1 42 TRP H 1 42 TRP HB3 . . 3.400 2.404 2.349 2.468 . 0 0 "[ . 1 . 2]" 1
8 1 38 ILE HA 1 41 GLU H . . 3.940 3.594 3.323 3.725 . 0 0 "[ . 1 . 2]" 1
9 1 25 ALA H 1 25 ALA MB . . 2.830 2.221 2.219 2.226 . 0 0 "[ . 1 . 2]" 1
10 1 42 TRP H 1 43 GLU H . . 3.520 2.946 2.886 3.033 . 0 0 "[ . 1 . 2]" 1
11 1 56 MET H 1 57 SER H . . 4.130 2.868 2.607 4.187 0.057 2 0 "[ . 1 . 2]" 1
12 1 40 ASN H 1 41 GLU H . . 3.520 2.776 2.705 2.846 . 0 0 "[ . 1 . 2]" 1
13 1 14 ALA H 1 14 ALA HA . . 2.870 2.875 2.262 2.963 0.093 15 0 "[ . 1 . 2]" 1
14 1 18 LEU HA 1 19 HIS H . . 3.260 2.216 2.201 2.231 . 0 0 "[ . 1 . 2]" 1
15 1 18 LEU HA 1 29 VAL H . . 4.060 3.189 2.640 3.306 . 0 0 "[ . 1 . 2]" 1
16 1 19 HIS H 1 19 HIS HB2 . . 3.920 2.297 2.278 2.317 . 0 0 "[ . 1 . 2]" 1
17 1 19 HIS H 1 19 HIS HB3 . . 3.920 3.571 3.544 3.581 . 0 0 "[ . 1 . 2]" 1
18 1 60 ALA H 1 61 ILE H . . 3.480 2.609 2.535 2.785 . 0 0 "[ . 1 . 2]" 1
19 1 61 ILE H 1 61 ILE HB . . 3.400 2.332 2.294 2.363 . 0 0 "[ . 1 . 2]" 1
20 1 61 ILE H 1 61 ILE QG . . 3.570 3.519 3.476 3.558 . 0 0 "[ . 1 . 2]" 1
21 1 62 PHE H 1 63 ARG H . . 3.540 2.803 2.765 2.827 . 0 0 "[ . 1 . 2]" 1
22 1 61 ILE H 1 62 PHE H . . 3.560 2.784 2.720 2.829 . 0 0 "[ . 1 . 2]" 1
23 1 36 VAL HB 1 37 LEU H . . 3.590 3.041 2.980 3.111 . 0 0 "[ . 1 . 2]" 1
24 1 37 LEU H 1 37 LEU HB2 . . 3.910 2.354 2.327 2.404 . 0 0 "[ . 1 . 2]" 1
25 1 37 LEU H 1 37 LEU HG . . 3.320 2.506 2.454 2.646 . 0 0 "[ . 1 . 2]" 1
26 1 37 LEU H 1 37 LEU HB3 . . 3.910 3.586 3.573 3.606 . 0 0 "[ . 1 . 2]" 1
27 1 16 ALA MB 1 37 LEU H . . 3.970 3.019 2.906 3.126 . 0 0 "[ . 1 . 2]" 1
28 1 37 LEU H 1 37 LEU MD1 . . 4.190 3.429 3.306 3.768 . 0 0 "[ . 1 . 2]" 1
29 1 37 LEU H 1 37 LEU MD2 . . 4.190 3.783 3.662 3.859 . 0 0 "[ . 1 . 2]" 1
30 1 16 ALA H 1 16 ALA MB . . 3.290 2.331 2.199 2.800 . 0 0 "[ . 1 . 2]" 1
31 1 14 ALA H 1 14 ALA MB . . 3.540 2.356 2.161 2.793 . 0 0 "[ . 1 . 2]" 1
32 1 17 ALA H 1 17 ALA MB . . 3.020 2.373 2.324 2.427 . 0 0 "[ . 1 . 2]" 1
33 1 18 LEU H 1 18 LEU HG . . 3.650 3.031 2.514 3.194 . 0 0 "[ . 1 . 2]" 1
34 1 18 LEU H 1 18 LEU HB2 . . 3.860 2.706 2.604 3.861 0.001 8 0 "[ . 1 . 2]" 1
35 1 18 LEU H 1 18 LEU MD1 . . 4.280 4.107 4.075 4.151 . 0 0 "[ . 1 . 2]" 1
36 1 18 LEU H 1 18 LEU MD2 . . 4.280 3.799 2.581 3.989 . 0 0 "[ . 1 . 2]" 1
37 1 18 LEU HB3 1 19 HIS H . . 4.700 2.861 2.791 3.743 . 0 0 "[ . 1 . 2]" 1
38 1 24 LEU H 1 24 LEU MD1 . . 4.300 3.181 2.820 3.795 . 0 0 "[ . 1 . 2]" 1
39 1 24 LEU H 1 24 LEU MD2 . . 4.300 3.718 3.469 3.857 . 0 0 "[ . 1 . 2]" 1
40 1 25 ALA HA 1 26 GLY H . . 3.230 2.147 2.144 2.155 . 0 0 "[ . 1 . 2]" 1
41 1 25 ALA MB 1 26 GLY H . . 3.810 3.151 3.084 3.175 . 0 0 "[ . 1 . 2]" 1
42 1 26 GLY H 1 27 LEU H . . 3.840 2.636 2.617 2.692 . 0 0 "[ . 1 . 2]" 1
43 1 19 HIS HB2 1 27 LEU H . . 4.540 2.925 2.832 3.009 . 0 0 "[ . 1 . 2]" 1
44 1 19 HIS HB3 1 27 LEU H . . 4.540 4.465 4.379 4.561 0.021 8 0 "[ . 1 . 2]" 1
45 1 27 LEU H 1 27 LEU QB . . 3.360 2.466 2.447 2.486 . 0 0 "[ . 1 . 2]" 1
46 1 27 LEU H 1 27 LEU HG . . 3.570 2.572 2.514 2.617 . 0 0 "[ . 1 . 2]" 1
47 1 27 LEU H 1 27 LEU QD . . 4.140 3.165 3.145 3.173 . 0 0 "[ . 1 . 2]" 1
48 1 33 ASP H 1 34 ALA H . . 3.500 2.749 2.588 2.835 . 0 0 "[ . 1 . 2]" 1
49 1 31 ARG HA 1 34 ALA H . . 4.030 3.266 3.047 3.679 . 0 0 "[ . 1 . 2]" 1
50 1 33 ASP HB2 1 34 ALA H . . 3.870 2.546 2.449 2.773 . 0 0 "[ . 1 . 2]" 1
51 1 33 ASP HB3 1 34 ALA H . . 3.870 3.689 3.638 3.756 . 0 0 "[ . 1 . 2]" 1
52 1 34 ALA H 1 35 ARG H . . 3.590 2.889 2.848 2.928 . 0 0 "[ . 1 . 2]" 1
53 1 35 ARG H 1 36 VAL H . . 3.670 2.871 2.806 2.925 . 0 0 "[ . 1 . 2]" 1
54 1 36 VAL H 1 37 LEU H . . 3.590 2.759 2.726 2.804 . 0 0 "[ . 1 . 2]" 1
55 1 34 ALA HA 1 37 LEU H . . 4.160 3.501 3.422 3.578 . 0 0 "[ . 1 . 2]" 1
56 1 38 ILE H 1 39 PHE H . . 3.600 2.794 2.725 2.835 . 0 0 "[ . 1 . 2]" 1
57 1 37 LEU H 1 38 ILE H . . 3.740 2.821 2.778 2.866 . 0 0 "[ . 1 . 2]" 1
58 1 35 ARG HA 1 38 ILE H . . 4.260 3.761 3.660 3.936 . 0 0 "[ . 1 . 2]" 1
59 1 32 SER HA 1 35 ARG H . . 4.090 3.476 3.293 3.618 . 0 0 "[ . 1 . 2]" 1
60 1 39 PHE H 1 40 ASN H . . 3.680 2.941 2.875 3.001 . 0 0 "[ . 1 . 2]" 1
61 1 39 PHE H 1 39 PHE QD . . 4.470 4.227 4.192 4.251 . 0 0 "[ . 1 . 2]" 1
62 1 36 VAL HA 1 39 PHE H . . 4.140 3.139 2.953 3.268 . 0 0 "[ . 1 . 2]" 1
63 1 39 PHE H 1 39 PHE HB2 . . 3.500 2.527 2.367 2.608 . 0 0 "[ . 1 . 2]" 1
64 1 39 PHE H 1 39 PHE HB3 . . 3.540 2.476 2.382 2.574 . 0 0 "[ . 1 . 2]" 1
65 1 38 ILE HB 1 39 PHE H . . 3.770 2.718 2.651 2.864 . 0 0 "[ . 1 . 2]" 1
66 1 39 PHE QD 1 40 ASN H . . 4.220 3.865 3.370 4.083 . 0 0 "[ . 1 . 2]" 1
67 1 37 LEU HA 1 40 ASN H . . 4.000 3.517 3.388 3.671 . 0 0 "[ . 1 . 2]" 1
68 1 39 PHE HB2 1 40 ASN H . . 3.990 3.883 3.816 3.947 . 0 0 "[ . 1 . 2]" 1
69 1 39 PHE HB3 1 40 ASN H . . 3.770 2.476 2.414 2.543 . 0 0 "[ . 1 . 2]" 1
70 1 40 ASN H 1 40 ASN HB2 . . 3.760 2.467 2.195 2.637 . 0 0 "[ . 1 . 2]" 1
71 1 40 ASN H 1 40 ASN HB3 . . 3.760 2.509 2.353 2.951 . 0 0 "[ . 1 . 2]" 1
72 1 40 ASN HA 1 43 GLU H . . 4.000 3.289 3.099 3.581 . 0 0 "[ . 1 . 2]" 1
73 1 43 GLU H 1 44 GLU H . . 3.640 2.912 2.815 2.962 . 0 0 "[ . 1 . 2]" 1
74 1 44 GLU H 1 45 ARG H . . 3.490 2.756 2.696 2.833 . 0 0 "[ . 1 . 2]" 1
75 1 45 ARG H 1 46 LYS H . . 3.460 2.778 2.725 2.815 . 0 0 "[ . 1 . 2]" 1
76 1 46 LYS H 1 47 LYS H . . 4.180 2.973 2.891 3.054 . 0 0 "[ . 1 . 2]" 1
77 1 41 GLU HA 1 44 GLU H . . 4.100 3.711 3.452 3.933 . 0 0 "[ . 1 . 2]" 1
78 1 42 TRP HA 1 45 ARG H . . 3.950 3.759 3.618 3.894 . 0 0 "[ . 1 . 2]" 1
79 1 43 GLU HA 1 46 LYS H . . 4.270 3.747 3.565 3.988 . 0 0 "[ . 1 . 2]" 1
80 1 59 LYS H 1 60 ALA H . . 3.860 2.819 2.759 2.880 . 0 0 "[ . 1 . 2]" 1
81 1 58 ASP HA 1 61 ILE H . . 3.900 3.287 3.005 3.614 . 0 0 "[ . 1 . 2]" 1
82 1 59 LYS HA 1 62 PHE H . . 3.810 3.488 3.336 3.650 . 0 0 "[ . 1 . 2]" 1
83 1 60 ALA HA 1 63 ARG H . . 3.940 3.531 3.433 3.644 . 0 0 "[ . 1 . 2]" 1
84 1 61 ILE HA 1 64 ARG H . . 3.520 3.542 3.523 3.563 0.043 7 0 "[ . 1 . 2]" 1
85 1 64 ARG H 1 65 TYR H . . 3.390 2.578 2.514 2.632 . 0 0 "[ . 1 . 2]" 1
86 1 19 HIS HD2 1 27 LEU H . . 4.540 4.087 3.815 4.203 . 0 0 "[ . 1 . 2]" 1
87 1 19 HIS H 1 19 HIS HD2 . . 3.870 3.168 2.989 3.278 . 0 0 "[ . 1 . 2]" 1
88 1 53 ARG QB 1 54 LEU H . . 4.480 3.040 2.536 3.801 . 0 0 "[ . 1 . 2]" 1
89 1 53 ARG HA 1 54 LEU H . . 3.560 2.233 2.169 2.284 . 0 0 "[ . 1 . 2]" 1
90 1 65 TYR HA 1 67 HIS H . . 4.330 3.724 3.618 3.824 . 0 0 "[ . 1 . 2]" 1
91 1 66 PRO HD2 1 67 HIS H . . 4.460 3.087 3.051 3.135 . 0 0 "[ . 1 . 2]" 1
92 1 66 PRO HD3 1 67 HIS H . . 4.460 4.139 4.122 4.161 . 0 0 "[ . 1 . 2]" 1
93 1 67 HIS H 1 67 HIS HB2 . . 3.780 3.608 3.593 3.622 . 0 0 "[ . 1 . 2]" 1
94 1 67 HIS H 1 67 HIS HB3 . . 3.780 2.589 2.541 2.641 . 0 0 "[ . 1 . 2]" 1
95 1 42 TRP H 1 42 TRP HB2 . . 3.400 2.606 2.510 2.644 . 0 0 "[ . 1 . 2]" 1
96 1 40 ASN HB2 1 41 GLU H . . 4.060 3.983 3.715 4.091 0.031 17 0 "[ . 1 . 2]" 1
97 1 68 LEU H 1 68 LEU QD . . 3.480 2.357 2.290 2.404 . 0 0 "[ . 1 . 2]" 1
98 1 68 LEU H 1 68 LEU HG . . 4.250 4.140 4.077 4.201 . 0 0 "[ . 1 . 2]" 1
99 1 68 LEU H 1 68 LEU HB3 . . 4.020 3.606 3.586 3.622 . 0 0 "[ . 1 . 2]" 1
100 1 68 LEU H 1 68 LEU HB2 . . 4.020 2.350 2.319 2.382 . 0 0 "[ . 1 . 2]" 1
101 1 66 PRO HA 1 68 LEU H . . 4.370 3.696 3.642 3.771 . 0 0 "[ . 1 . 2]" 1
102 1 68 LEU H 1 69 ARG H . . 3.400 2.598 2.523 2.690 . 0 0 "[ . 1 . 2]" 1
103 1 67 HIS H 1 68 LEU H . . 3.490 2.673 2.624 2.713 . 0 0 "[ . 1 . 2]" 1
104 1 36 VAL H 1 36 VAL MG1 . . 3.820 3.809 3.792 3.839 0.019 3 0 "[ . 1 . 2]" 1
105 1 36 VAL H 1 36 VAL MG2 . . 3.820 2.392 2.331 2.462 . 0 0 "[ . 1 . 2]" 1
106 1 35 ARG QB 1 36 VAL H . . 4.000 2.539 2.414 2.738 . 0 0 "[ . 1 . 2]" 1
107 1 33 ASP HA 1 36 VAL H . . 4.140 3.565 3.304 3.700 . 0 0 "[ . 1 . 2]" 1
108 1 63 ARG H 1 63 ARG HB2 . . 3.470 2.417 2.284 2.606 . 0 0 "[ . 1 . 2]" 1
109 1 63 ARG H 1 63 ARG HB3 . . 3.470 2.937 2.416 3.552 0.082 1 0 "[ . 1 . 2]" 1
110 1 62 PHE HB3 1 63 ARG H . . 4.300 4.015 3.872 4.161 . 0 0 "[ . 1 . 2]" 1
111 1 51 TRP H 1 51 TRP HB3 . . 3.940 2.375 2.336 2.584 . 0 0 "[ . 1 . 2]" 1
112 1 15 LEU H 1 15 LEU HG . . 4.030 2.969 2.114 4.228 0.198 4 0 "[ . 1 . 2]" 1
113 1 44 GLU QB 1 45 ARG H . . 3.800 2.544 2.417 2.695 . 0 0 "[ . 1 . 2]" 1
114 1 45 ARG H 1 45 ARG HB2 . . 3.940 2.481 2.421 2.545 . 0 0 "[ . 1 . 2]" 1
115 1 45 ARG H 1 45 ARG HB3 . . 3.940 3.626 3.611 3.646 . 0 0 "[ . 1 . 2]" 1
116 1 45 ARG H 1 45 ARG HG2 . . 3.770 2.300 2.134 2.434 . 0 0 "[ . 1 . 2]" 1
117 1 45 ARG H 1 45 ARG HG3 . . 3.770 3.331 3.151 3.498 . 0 0 "[ . 1 . 2]" 1
118 1 35 ARG H 1 35 ARG QB . . 3.330 2.190 2.136 2.408 . 0 0 "[ . 1 . 2]" 1
119 1 34 ALA MB 1 35 ARG H . . 3.540 2.424 2.386 2.500 . 0 0 "[ . 1 . 2]" 1
120 1 60 ALA MB 1 61 ILE H . . 3.400 2.659 2.605 2.784 . 0 0 "[ . 1 . 2]" 1
121 1 61 ILE H 1 61 ILE MG . . 3.800 3.765 3.738 3.781 . 0 0 "[ . 1 . 2]" 1
122 1 61 ILE H 1 61 ILE MD . . 3.410 2.205 2.153 2.258 . 0 0 "[ . 1 . 2]" 1
123 1 52 LEU HA 1 53 ARG H . . 3.370 2.264 2.174 2.327 . 0 0 "[ . 1 . 2]" 1
124 1 53 ARG H 1 53 ARG QB . . 3.840 2.447 2.238 2.867 . 0 0 "[ . 1 . 2]" 1
125 1 52 LEU HB3 1 53 ARG H . . 4.610 3.999 3.906 4.154 . 0 0 "[ . 1 . 2]" 1
126 1 42 TRP HB2 1 43 GLU H . . 4.050 4.029 3.974 4.059 0.009 8 0 "[ . 1 . 2]" 1
127 1 42 TRP HB3 1 43 GLU H . . 3.630 2.667 2.601 2.727 . 0 0 "[ . 1 . 2]" 1
128 1 43 GLU H 1 43 GLU HB2 . . 3.400 2.241 2.121 2.345 . 0 0 "[ . 1 . 2]" 1
129 1 43 GLU H 1 43 GLU HB3 . . 3.400 2.831 2.513 3.465 0.065 14 0 "[ . 1 . 2]" 1
130 1 62 PHE H 1 62 PHE HB2 . . 3.870 2.733 2.622 2.839 . 0 0 "[ . 1 . 2]" 1
131 1 62 PHE H 1 62 PHE HB3 . . 3.870 3.668 3.636 3.701 . 0 0 "[ . 1 . 2]" 1
132 1 30 THR H 1 33 ASP HB3 . . 4.220 3.784 3.612 4.033 . 0 0 "[ . 1 . 2]" 1
133 1 38 ILE H 1 38 ILE HG12 . . 4.090 3.675 3.624 3.716 . 0 0 "[ . 1 . 2]" 1
134 1 38 ILE H 1 38 ILE HB . . 3.400 2.490 2.437 2.561 . 0 0 "[ . 1 . 2]" 1
135 1 38 ILE H 1 38 ILE HG13 . . 4.090 2.282 2.232 2.362 . 0 0 "[ . 1 . 2]" 1
136 1 38 ILE H 1 38 ILE MG . . 3.980 3.820 3.810 3.844 . 0 0 "[ . 1 . 2]" 1
137 1 38 ILE H 1 38 ILE MD . . 4.050 3.394 3.257 3.490 . 0 0 "[ . 1 . 2]" 1
138 1 61 ILE HB 1 62 PHE H . . 3.270 2.805 2.762 2.836 . 0 0 "[ . 1 . 2]" 1
139 1 15 LEU HB2 1 16 ALA H . . 4.350 3.816 2.697 4.338 . 0 0 "[ . 1 . 2]" 1
140 1 15 LEU HB3 1 16 ALA H . . 4.350 3.617 2.116 4.377 0.027 14 0 "[ . 1 . 2]" 1
141 1 61 ILE MG 1 62 PHE H . . 3.630 2.994 2.940 3.050 . 0 0 "[ . 1 . 2]" 1
142 1 46 LYS H 1 46 LYS HB3 . . 3.540 2.619 2.442 2.793 . 0 0 "[ . 1 . 2]" 1
143 1 46 LYS H 1 46 LYS HB2 . . 3.540 2.476 2.324 2.632 . 0 0 "[ . 1 . 2]" 1
144 1 38 ILE MG 1 39 PHE H . . 4.040 3.398 3.308 3.481 . 0 0 "[ . 1 . 2]" 1
145 1 29 VAL QG 1 30 THR H . . 3.910 3.422 3.334 3.532 . 0 0 "[ . 1 . 2]" 1
146 1 30 THR H 1 30 THR MG . . 3.860 2.470 2.303 2.634 . 0 0 "[ . 1 . 2]" 1
147 1 64 ARG HB3 1 65 TYR H . . 4.310 3.395 2.675 3.822 . 0 0 "[ . 1 . 2]" 1
148 1 64 ARG HB2 1 65 TYR H . . 4.310 2.937 2.644 3.944 . 0 0 "[ . 1 . 2]" 1
149 1 45 ARG HG2 1 46 LYS H . . 4.240 4.296 4.218 4.358 0.118 13 0 "[ . 1 . 2]" 1
150 1 45 ARG HG3 1 46 LYS H . . 4.240 4.419 4.366 4.487 0.247 11 0 "[ . 1 . 2]" 1
151 1 30 THR H 1 33 ASP HB2 . . 4.220 2.360 2.080 2.640 . 0 0 "[ . 1 . 2]" 1
152 1 58 ASP HB2 1 59 LYS H . . 4.250 2.932 2.516 3.900 . 0 0 "[ . 1 . 2]" 1
153 1 58 ASP HB3 1 59 LYS H . . 4.250 3.709 3.499 4.147 . 0 0 "[ . 1 . 2]" 1
154 1 21 GLU H 1 21 GLU QG . . 4.180 3.043 2.438 3.236 . 0 0 "[ . 1 . 2]" 1
155 1 28 PRO HB2 1 34 ALA H . . 4.360 2.766 2.678 2.836 . 0 0 "[ . 1 . 2]" 1
156 1 29 VAL H 1 29 VAL HB . . 3.590 2.593 2.561 2.617 . 0 0 "[ . 1 . 2]" 1
157 1 59 LYS H 1 59 LYS HB2 . . 3.640 2.496 2.344 3.604 . 0 0 "[ . 1 . 2]" 1
158 1 59 LYS H 1 59 LYS HB3 . . 3.640 3.402 2.427 3.626 . 0 0 "[ . 1 . 2]" 1
159 1 28 PRO HB3 1 34 ALA H . . 4.360 3.109 3.024 3.353 . 0 0 "[ . 1 . 2]" 1
160 1 20 ALA MB 1 21 GLU H . . 3.720 3.113 2.961 3.283 . 0 0 "[ . 1 . 2]" 1
161 1 34 ALA H 1 34 ALA MB . . 3.140 2.178 2.164 2.209 . 0 0 "[ . 1 . 2]" 1
162 1 17 ALA MB 1 29 VAL H . . 4.290 3.656 3.622 3.699 . 0 0 "[ . 1 . 2]" 1
163 1 50 PRO HG2 1 51 TRP H . . 4.280 2.925 2.826 3.384 . 0 0 "[ . 1 . 2]" 1
164 1 29 VAL H 1 29 VAL QG . . 3.160 2.272 2.212 2.313 . 0 0 "[ . 1 . 2]" 1
165 1 60 ALA H 1 60 ALA MB . . 3.000 2.240 2.201 2.266 . 0 0 "[ . 1 . 2]" 1
166 1 52 LEU H 1 52 LEU HB2 . . 3.250 2.284 2.043 2.343 . 0 0 "[ . 1 . 2]" 1
167 1 52 LEU H 1 52 LEU HB3 . . 3.280 2.612 2.547 2.709 . 0 0 "[ . 1 . 2]" 1
168 1 59 LYS HB2 1 60 ALA H . . 3.860 3.047 2.751 3.916 0.056 19 0 "[ . 1 . 2]" 1
169 1 59 LYS HB3 1 60 ALA H . . 3.860 3.553 2.641 3.977 0.117 11 0 "[ . 1 . 2]" 1
170 1 43 GLU HB3 1 44 GLU H . . 4.020 2.655 2.452 3.105 . 0 0 "[ . 1 . 2]" 1
171 1 43 GLU HB2 1 44 GLU H . . 4.020 3.666 2.750 3.967 . 0 0 "[ . 1 . 2]" 1
172 1 44 GLU H 1 44 GLU QB . . 3.280 2.273 2.172 2.404 . 0 0 "[ . 1 . 2]" 1
173 1 63 ARG HB2 1 64 ARG H . . 4.120 3.500 2.736 4.117 . 0 0 "[ . 1 . 2]" 1
174 1 63 ARG HB3 1 64 ARG H . . 4.120 3.030 2.621 3.569 . 0 0 "[ . 1 . 2]" 1
175 1 44 GLU H 1 44 GLU QG . . 3.970 3.365 2.392 4.034 0.064 7 0 "[ . 1 . 2]" 1
176 1 29 VAL H 1 33 ASP HB2 . . 4.600 2.925 2.862 3.063 . 0 0 "[ . 1 . 2]" 1
177 1 51 TRP HB3 1 51 TRP HE3 . . 4.030 4.046 3.972 4.077 0.047 2 0 "[ . 1 . 2]" 1
178 1 33 ASP H 1 33 ASP HB2 . . 4.060 2.661 2.491 2.723 . 0 0 "[ . 1 . 2]" 1
179 1 51 TRP H 1 51 TRP HB2 . . 3.940 3.557 3.539 3.635 . 0 0 "[ . 1 . 2]" 1
180 1 50 PRO HD2 1 51 TRP H . . 4.160 3.249 3.153 3.480 . 0 0 "[ . 1 . 2]" 1
181 1 23 PRO HA 1 25 ALA H . . 4.270 3.933 3.873 4.027 . 0 0 "[ . 1 . 2]" 1
182 1 56 MET HA 1 60 ALA H . . 4.430 4.507 4.458 4.545 0.115 20 0 "[ . 1 . 2]" 1
183 1 67 HIS HA 1 69 ARG H . . 4.360 4.305 4.091 4.461 0.101 10 0 "[ . 1 . 2]" 1
184 1 66 PRO HA 1 69 ARG H . . 4.210 3.897 3.610 4.223 0.013 8 0 "[ . 1 . 2]" 1
185 1 47 LYS H 1 47 LYS HB2 . . 3.980 2.364 2.125 2.673 . 0 0 "[ . 1 . 2]" 1
186 1 47 LYS H 1 47 LYS HB3 . . 3.980 3.334 2.194 3.624 . 0 0 "[ . 1 . 2]" 1
187 1 47 LYS H 1 47 LYS QD . . 3.800 3.654 2.864 4.017 0.217 11 0 "[ . 1 . 2]" 1
188 1 47 LYS H 1 47 LYS QG . . 4.160 2.941 2.375 4.035 . 0 0 "[ . 1 . 2]" 1
189 1 51 TRP H 1 52 LEU H . . 3.220 2.879 2.550 2.977 . 0 0 "[ . 1 . 2]" 1
190 1 63 ARG H 1 64 ARG H . . 3.170 2.761 2.675 2.833 . 0 0 "[ . 1 . 2]" 1
191 1 51 TRP H 1 51 TRP HD1 . . 4.100 2.075 2.015 2.162 . 0 0 "[ . 1 . 2]" 1
192 1 41 GLU H 1 41 GLU HB2 . . 3.260 2.543 2.450 2.694 . 0 0 "[ . 1 . 2]" 1
193 1 41 GLU H 1 41 GLU HB3 . . 3.260 2.506 2.421 2.651 . 0 0 "[ . 1 . 2]" 1
194 1 41 GLU H 1 41 GLU QG . . 4.180 3.986 3.971 4.033 . 0 0 "[ . 1 . 2]" 1
195 1 40 ASN HB3 1 41 GLU H . . 4.060 2.753 2.550 2.884 . 0 0 "[ . 1 . 2]" 1
196 1 32 SER QB 1 33 ASP H . . 3.860 2.638 2.555 2.872 . 0 0 "[ . 1 . 2]" 1
197 1 33 ASP H 1 33 ASP HB3 . . 4.060 3.673 3.637 3.691 . 0 0 "[ . 1 . 2]" 1
198 1 54 LEU HG 1 55 ASP H . . 4.480 4.191 3.956 4.408 . 0 0 "[ . 1 . 2]" 1
199 1 62 PHE HB2 1 63 ARG H . . 4.300 2.934 2.784 3.087 . 0 0 "[ . 1 . 2]" 1
200 1 57 SER H 1 60 ALA MB . . 3.670 2.498 1.861 2.712 . 0 0 "[ . 1 . 2]" 1
201 1 28 PRO HA 1 29 VAL H . . 3.130 2.187 2.156 2.229 . 0 0 "[ . 1 . 2]" 1
202 1 29 VAL H 1 33 ASP HB3 . . 4.600 3.387 3.331 3.442 . 0 0 "[ . 1 . 2]" 1
203 1 29 VAL H 1 30 THR H . . 4.140 2.462 2.356 2.530 . 0 0 "[ . 1 . 2]" 1
204 1 29 VAL HB 1 30 THR H . . 3.770 2.904 2.759 3.089 . 0 0 "[ . 1 . 2]" 1
205 1 35 ARG H 1 35 ARG QG . . 4.140 3.721 2.327 4.024 . 0 0 "[ . 1 . 2]" 1
206 1 42 TRP HE1 1 54 LEU HB2 . . 4.880 3.459 3.239 3.585 . 0 0 "[ . 1 . 2]" 1
207 1 42 TRP HE1 1 52 LEU HB3 . . 3.850 3.306 3.116 3.859 0.009 19 0 "[ . 1 . 2]" 1
208 1 42 TRP HE1 1 53 ARG HA . . 4.100 2.847 2.394 3.573 . 0 0 "[ . 1 . 2]" 1
209 1 25 ALA HA 1 27 LEU H . . 4.040 3.563 3.521 3.582 . 0 0 "[ . 1 . 2]" 1
210 1 15 LEU MD1 1 16 ALA H . . 4.830 3.713 2.902 4.862 0.032 17 0 "[ . 1 . 2]" 1
211 1 18 LEU H 1 18 LEU HB3 . . 3.860 3.768 3.446 3.794 . 0 0 "[ . 1 . 2]" 1
212 1 61 ILE MD 1 62 PHE H . . 4.090 4.208 4.192 4.230 0.140 1 0 "[ . 1 . 2]" 1
213 1 42 TRP HE3 1 43 GLU H . . 3.560 2.702 2.573 2.938 . 0 0 "[ . 1 . 2]" 1
214 1 24 LEU H 1 25 ALA H . . 3.590 2.632 2.588 2.661 . 0 0 "[ . 1 . 2]" 1
215 1 62 PHE H 1 62 PHE QD . . 3.600 3.063 2.969 3.149 . 0 0 "[ . 1 . 2]" 1
216 1 17 ALA H 1 33 ASP HA . . 4.310 3.407 3.315 3.603 . 0 0 "[ . 1 . 2]" 1
217 1 23 PRO HD2 1 24 LEU H . . 4.810 3.111 3.038 3.230 . 0 0 "[ . 1 . 2]" 1
218 1 15 LEU MD2 1 16 ALA H . . 4.830 4.406 1.807 4.900 0.070 3 0 "[ . 1 . 2]" 1
219 1 19 HIS HB2 1 26 GLY H . . 4.690 3.608 3.335 3.719 . 0 0 "[ . 1 . 2]" 1
220 1 19 HIS HB3 1 26 GLY H . . 4.690 4.382 4.181 4.489 . 0 0 "[ . 1 . 2]" 1
221 1 21 GLU H 1 25 ALA HA . . 4.740 3.397 3.211 3.600 . 0 0 "[ . 1 . 2]" 1
222 1 45 ARG HB2 1 46 LYS H . . 4.440 2.263 2.207 2.349 . 0 0 "[ . 1 . 2]" 1
223 1 45 ARG HB3 1 46 LYS H . . 4.440 3.309 3.190 3.483 . 0 0 "[ . 1 . 2]" 1
224 1 21 GLU H 1 25 ALA MB . . 4.450 3.493 3.360 3.616 . 0 0 "[ . 1 . 2]" 1
225 1 51 TRP HB3 1 52 LEU H . . 4.650 4.159 4.111 4.234 . 0 0 "[ . 1 . 2]" 1
226 1 51 TRP HB2 1 52 LEU H . . 4.650 4.162 4.080 4.266 . 0 0 "[ . 1 . 2]" 1
227 1 49 ASP HB2 1 52 LEU H . . 5.240 4.954 4.627 5.114 . 0 0 "[ . 1 . 2]" 1
228 1 52 LEU H 1 52 LEU MD2 . . 4.110 4.183 4.163 4.299 0.189 9 0 "[ . 1 . 2]" 1
229 1 52 LEU H 1 52 LEU MD1 . . 4.110 3.988 3.908 4.113 0.003 19 0 "[ . 1 . 2]" 1
230 1 67 HIS H 1 67 HIS HD2 . . 5.060 4.771 4.718 4.822 . 0 0 "[ . 1 . 2]" 1
231 1 67 HIS H 1 69 ARG H . . 4.890 4.704 4.472 4.858 . 0 0 "[ . 1 . 2]" 1
232 1 19 HIS HA 1 21 GLU H . . 4.340 4.064 3.932 4.130 . 0 0 "[ . 1 . 2]" 1
233 1 19 HIS HB2 1 25 ALA H . . 5.190 4.634 4.396 4.761 . 0 0 "[ . 1 . 2]" 1
234 1 19 HIS HB3 1 25 ALA H . . 5.190 4.427 4.201 4.562 . 0 0 "[ . 1 . 2]" 1
235 1 49 ASP HB3 1 52 LEU H . . 5.240 4.718 4.612 4.814 . 0 0 "[ . 1 . 2]" 1
236 1 46 LYS HA 1 52 LEU H . . 4.630 3.683 3.365 3.866 . 0 0 "[ . 1 . 2]" 1
237 1 37 LEU HG 1 38 ILE H . . 4.810 4.618 4.567 4.691 . 0 0 "[ . 1 . 2]" 1
238 1 55 ASP HA 1 56 MET H . . 3.560 2.150 2.126 2.184 . 0 0 "[ . 1 . 2]" 1
239 1 38 ILE MG 1 42 TRP H . . 4.300 3.828 3.718 3.943 . 0 0 "[ . 1 . 2]" 1
240 1 42 TRP H 1 54 LEU HG . . 4.350 4.435 4.384 4.540 0.190 11 0 "[ . 1 . 2]" 1
241 1 15 LEU H 1 16 ALA H . . 5.010 3.356 2.503 4.706 . 0 0 "[ . 1 . 2]" 1
242 1 18 LEU HB2 1 19 HIS H . . 4.700 3.840 2.624 3.948 . 0 0 "[ . 1 . 2]" 1
243 1 30 THR H 1 34 ALA H . . 4.800 3.992 3.789 4.163 . 0 0 "[ . 1 . 2]" 1
244 1 34 ALA H 1 61 ILE MG . . 4.460 4.329 4.193 4.470 0.010 9 0 "[ . 1 . 2]" 1
245 1 23 PRO HD3 1 24 LEU H . . 4.810 4.089 4.052 4.154 . 0 0 "[ . 1 . 2]" 1
246 1 20 ALA HA 1 26 GLY H . . 4.900 3.486 3.316 3.746 . 0 0 "[ . 1 . 2]" 1
247 1 25 ALA H 1 26 GLY H . . 5.140 4.582 4.575 4.604 . 0 0 "[ . 1 . 2]" 1
248 1 19 HIS H 1 27 LEU H . . 4.350 3.382 3.341 3.485 . 0 0 "[ . 1 . 2]" 1
249 1 16 ALA MB 1 36 VAL H . . 4.320 3.921 3.770 4.024 . 0 0 "[ . 1 . 2]" 1
250 1 39 PHE H 1 56 MET ME . . 4.360 3.634 2.903 3.905 . 0 0 "[ . 1 . 2]" 1
251 1 44 GLU QG 1 45 ARG H . . 4.750 3.925 3.482 4.264 . 0 0 "[ . 1 . 2]" 1
252 1 19 HIS H 1 29 VAL H . . 4.980 4.289 4.199 4.382 . 0 0 "[ . 1 . 2]" 1
253 1 18 LEU H 1 19 HIS H . . 5.000 4.464 4.417 4.480 . 0 0 "[ . 1 . 2]" 1
254 1 58 ASP H 1 59 LYS H . . 5.410 2.897 2.806 3.058 . 0 0 "[ . 1 . 2]" 1
255 1 45 ARG HA 1 48 SER H . . 5.210 3.464 3.363 3.579 . 0 0 "[ . 1 . 2]" 1
256 1 50 PRO HG3 1 51 TRP H . . 4.800 4.474 4.384 4.834 0.034 2 0 "[ . 1 . 2]" 1
257 1 50 PRO HD3 1 51 TRP H . . 4.630 4.218 4.168 4.336 . 0 0 "[ . 1 . 2]" 1
258 1 38 ILE MG 1 55 ASP H . . 5.300 3.293 3.090 3.827 . 0 0 "[ . 1 . 2]" 1
259 1 57 SER QB 1 59 LYS H . . 4.890 3.117 2.815 3.377 . 0 0 "[ . 1 . 2]" 1
260 1 57 SER H 1 60 ALA H . . 4.870 3.626 2.939 3.826 . 0 0 "[ . 1 . 2]" 1
261 1 19 HIS HE1 1 28 PRO QD . . 3.620 8.397 8.285 8.459 4.839 12 20 [*****-*****+********] 1
262 1 54 LEU MD2 1 56 MET HG2 . . 4.930 2.305 2.084 2.934 . 0 0 "[ . 1 . 2]" 1
263 1 54 LEU MD2 1 56 MET HG3 . . 4.930 1.984 1.919 2.309 . 0 0 "[ . 1 . 2]" 1
264 1 54 LEU HG 1 56 MET HG2 . . 4.620 4.547 3.822 4.686 0.066 4 0 "[ . 1 . 2]" 1
265 1 54 LEU HG 1 56 MET HG3 . . 4.620 4.417 3.867 4.732 0.112 2 0 "[ . 1 . 2]" 1
266 1 65 TYR HA 1 65 TYR QD . . 4.490 2.551 2.500 2.594 . 0 0 "[ . 1 . 2]" 1
267 1 38 ILE MD 1 65 TYR QD . . 4.380 3.675 3.537 3.826 . 0 0 "[ . 1 . 2]" 1
268 1 19 HIS HE1 1 28 PRO QG . . 3.620 8.022 7.900 8.150 4.530 17 20 [***************-+***] 1
269 1 15 LEU HG 1 36 VAL MG1 . . 3.810 2.760 2.207 3.935 0.125 18 0 "[ . 1 . 2]" 1
270 1 52 LEU HB2 1 52 LEU MD1 . . 3.670 2.378 2.208 2.416 . 0 0 "[ . 1 . 2]" 1
271 1 52 LEU HB2 1 52 LEU MD2 . . 3.670 2.471 2.380 3.175 . 0 0 "[ . 1 . 2]" 1
272 1 52 LEU HB3 1 52 LEU MD2 . . 3.440 2.258 2.245 2.278 . 0 0 "[ . 1 . 2]" 1
273 1 52 LEU HB3 1 52 LEU MD1 . . 3.440 3.195 2.621 3.265 . 0 0 "[ . 1 . 2]" 1
274 1 38 ILE HB 1 38 ILE MD . . 3.610 2.329 2.292 2.382 . 0 0 "[ . 1 . 2]" 1
275 1 64 ARG HA 1 64 ARG HG2 . . 4.100 2.666 2.390 3.631 . 0 0 "[ . 1 . 2]" 1
276 1 45 ARG HA 1 45 ARG HG3 . . 3.920 3.828 3.758 3.875 . 0 0 "[ . 1 . 2]" 1
277 1 45 ARG HA 1 45 ARG HG2 . . 3.920 2.868 2.669 3.085 . 0 0 "[ . 1 . 2]" 1
278 1 41 GLU HA 1 41 GLU QG . . 3.870 2.451 2.295 2.990 . 0 0 "[ . 1 . 2]" 1
279 1 39 PHE HZ 1 54 LEU MD1 . . 4.870 4.796 4.204 4.919 0.049 8 0 "[ . 1 . 2]" 1
280 1 64 ARG HA 1 64 ARG HG3 . . 4.100 2.932 2.402 3.787 . 0 0 "[ . 1 . 2]" 1
281 1 35 ARG HA 1 38 ILE MD . . 3.850 2.834 2.545 3.253 . 0 0 "[ . 1 . 2]" 1
282 1 35 ARG HA 1 38 ILE MG . . 4.590 4.356 4.245 4.564 . 0 0 "[ . 1 . 2]" 1
283 1 19 HIS HD2 1 29 VAL QG . . 3.760 3.515 3.402 3.604 . 0 0 "[ . 1 . 2]" 1
284 1 16 ALA MB 1 36 VAL HB . . 3.670 2.204 2.145 2.363 . 0 0 "[ . 1 . 2]" 1
285 1 16 ALA MB 1 37 LEU HG . . 3.630 2.082 2.049 2.131 . 0 0 "[ . 1 . 2]" 1
286 1 17 ALA MB 1 29 VAL HB . . 3.740 3.010 2.973 3.070 . 0 0 "[ . 1 . 2]" 1
287 1 19 HIS HB3 1 25 ALA HA . . 3.830 3.337 2.982 3.488 . 0 0 "[ . 1 . 2]" 1
288 1 19 HIS HD2 1 67 HIS HE1 . . 4.500 4.227 4.090 4.335 . 0 0 "[ . 1 . 2]" 1
289 1 19 HIS HD2 1 67 HIS HD2 . . 4.640 4.007 3.731 4.367 . 0 0 "[ . 1 . 2]" 1
290 1 19 HIS HD2 1 24 LEU MD1 . . 4.550 4.160 3.285 4.603 0.053 8 0 "[ . 1 . 2]" 1
291 1 24 LEU MD1 1 67 HIS HD2 . . 3.820 3.215 2.275 3.821 0.001 8 0 "[ . 1 . 2]" 1
292 1 19 HIS HD2 1 24 LEU MD2 . . 4.550 3.510 3.118 4.269 . 0 0 "[ . 1 . 2]" 1
293 1 24 LEU MD2 1 67 HIS HD2 . . 3.820 2.719 2.302 3.466 . 0 0 "[ . 1 . 2]" 1
294 1 19 HIS HD2 1 27 LEU QB . . 3.620 2.838 2.753 2.893 . 0 0 "[ . 1 . 2]" 1
295 1 19 HIS HE1 1 27 LEU QB . . 3.490 6.669 6.527 6.752 3.262 7 20 [*****-+*************] 1
296 1 19 HIS HD2 1 27 LEU QD . . 4.360 4.228 4.210 4.249 . 0 0 "[ . 1 . 2]" 1
297 1 27 LEU QB 1 27 LEU QD . . 2.910 1.963 1.952 1.973 . 0 0 "[ . 1 . 2]" 1
298 1 19 HIS HE1 1 27 LEU QD . . 4.020 7.183 7.024 7.270 3.250 12 20 [*****-*****+********] 1
299 1 28 PRO HA 1 30 THR MG . . 5.500 5.631 5.580 5.656 0.156 6 0 "[ . 1 . 2]" 1
300 1 28 PRO QG 1 68 LEU HG . . 4.420 3.585 3.411 3.740 . 0 0 "[ . 1 . 2]" 1
301 1 19 HIS HD2 1 29 VAL HA . . 3.720 3.321 3.260 3.420 . 0 0 "[ . 1 . 2]" 1
302 1 29 VAL HA 1 67 HIS HE1 . . 3.860 5.703 5.585 5.830 1.970 3 20 [*-+*****************] 1
303 1 29 VAL QG 1 67 HIS HE1 . . 3.080 6.010 5.919 6.095 3.015 3 20 [*-+*****************] 1
304 1 29 VAL QG 1 30 THR MG . . 3.080 2.652 2.386 3.334 0.254 17 0 "[ . 1 . 2]" 1
305 1 17 ALA MB 1 29 VAL QG . . 3.300 2.677 2.632 2.740 . 0 0 "[ . 1 . 2]" 1
306 1 30 THR HA 1 30 THR MG . . 3.000 2.766 2.607 3.187 0.187 2 0 "[ . 1 . 2]" 1
307 1 31 ARG HA 1 34 ALA MB . . 3.730 2.397 2.220 2.752 . 0 0 "[ . 1 . 2]" 1
308 1 34 ALA MB 1 65 TYR QD . . 4.590 2.319 2.233 2.408 . 0 0 "[ . 1 . 2]" 1
309 1 32 SER HA 1 35 ARG QB . . 3.650 2.528 2.385 2.702 . 0 0 "[ . 1 . 2]" 1
310 1 35 ARG HA 1 35 ARG QG . . 4.020 2.454 2.335 2.643 . 0 0 "[ . 1 . 2]" 1
311 1 33 ASP HA 1 36 VAL HB . . 4.020 2.870 2.619 3.151 . 0 0 "[ . 1 . 2]" 1
312 1 36 VAL HA 1 36 VAL MG1 . . 3.340 2.481 2.287 2.533 . 0 0 "[ . 1 . 2]" 1
313 1 15 LEU HG 1 36 VAL MG2 . . 3.810 3.717 2.804 3.871 0.061 3 0 "[ . 1 . 2]" 1
314 1 36 VAL HA 1 36 VAL MG2 . . 3.340 2.317 2.289 2.394 . 0 0 "[ . 1 . 2]" 1
315 1 34 ALA HA 1 37 LEU HB2 . . 4.190 2.622 2.593 2.645 . 0 0 "[ . 1 . 2]" 1
316 1 34 ALA HA 1 37 LEU HB3 . . 4.190 4.211 4.196 4.218 0.028 1 0 "[ . 1 . 2]" 1
317 1 16 ALA MB 1 37 LEU MD1 . . 3.750 2.874 2.635 3.183 . 0 0 "[ . 1 . 2]" 1
318 1 16 ALA MB 1 37 LEU MD2 . . 3.750 2.499 2.203 2.677 . 0 0 "[ . 1 . 2]" 1
319 1 35 ARG HA 1 38 ILE HB . . 3.750 3.005 2.889 3.160 . 0 0 "[ . 1 . 2]" 1
320 1 38 ILE HA 1 38 ILE HG12 . . 3.880 2.658 2.568 2.752 . 0 0 "[ . 1 . 2]" 1
321 1 38 ILE HA 1 38 ILE HG13 . . 3.880 2.829 2.792 2.889 . 0 0 "[ . 1 . 2]" 1
322 1 38 ILE HA 1 38 ILE MD . . 4.270 3.903 3.870 3.927 . 0 0 "[ . 1 . 2]" 1
323 1 38 ILE HA 1 38 ILE MG . . 3.480 2.423 2.364 2.460 . 0 0 "[ . 1 . 2]" 1
324 1 39 PHE HA 1 39 PHE QD . . 3.810 2.230 2.154 2.539 . 0 0 "[ . 1 . 2]" 1
325 1 39 PHE HA 1 42 TRP HE3 . . 4.170 3.768 3.576 3.950 . 0 0 "[ . 1 . 2]" 1
326 1 36 VAL HA 1 39 PHE HB2 . . 3.050 3.098 3.072 3.134 0.084 15 0 "[ . 1 . 2]" 1
327 1 36 VAL HA 1 39 PHE HB3 . . 3.960 2.215 2.115 2.305 . 0 0 "[ . 1 . 2]" 1
328 1 39 PHE QD 1 40 ASN HA . . 4.260 4.247 3.494 4.335 0.075 7 0 "[ . 1 . 2]" 1
329 1 39 PHE QE 1 40 ASN HA . . 5.130 5.071 4.463 5.248 0.118 17 0 "[ . 1 . 2]" 1
330 1 40 ASN HA 1 43 GLU HB2 . . 4.250 2.964 2.270 3.666 . 0 0 "[ . 1 . 2]" 1
331 1 37 LEU HA 1 40 ASN HB2 . . 4.540 3.936 3.477 4.423 . 0 0 "[ . 1 . 2]" 1
332 1 37 LEU HA 1 40 ASN HB3 . . 4.540 2.911 2.637 3.389 . 0 0 "[ . 1 . 2]" 1
333 1 41 GLU HA 1 44 GLU QB . . 3.750 3.102 2.818 3.425 . 0 0 "[ . 1 . 2]" 1
334 1 38 ILE HA 1 41 GLU HB2 . . 4.540 3.630 3.234 4.042 . 0 0 "[ . 1 . 2]" 1
335 1 38 ILE HA 1 41 GLU HB3 . . 4.540 2.617 2.409 2.847 . 0 0 "[ . 1 . 2]" 1
336 1 42 TRP HA 1 42 TRP HD1 . . 3.570 3.053 2.971 3.148 . 0 0 "[ . 1 . 2]" 1
337 1 39 PHE HA 1 42 TRP HB3 . . 4.180 2.748 2.643 2.876 . 0 0 "[ . 1 . 2]" 1
338 1 42 TRP HB3 1 42 TRP HE3 . . 3.690 2.654 2.578 2.727 . 0 0 "[ . 1 . 2]" 1
339 1 39 PHE HA 1 42 TRP HB2 . . 4.240 3.946 3.793 4.113 . 0 0 "[ . 1 . 2]" 1
340 1 42 TRP HB2 1 42 TRP HD1 . . 3.790 2.689 2.663 2.733 . 0 0 "[ . 1 . 2]" 1
341 1 42 TRP HD1 1 54 LEU HA . . 3.920 3.160 2.844 3.349 . 0 0 "[ . 1 . 2]" 1
342 1 39 PHE QD 1 42 TRP HE3 . . 4.140 2.659 2.366 3.450 . 0 0 "[ . 1 . 2]" 1
343 1 39 PHE QE 1 42 TRP HE3 . . 3.670 2.983 2.854 3.198 . 0 0 "[ . 1 . 2]" 1
344 1 42 TRP HE3 1 43 GLU HA . . 4.000 2.864 2.626 3.188 . 0 0 "[ . 1 . 2]" 1
345 1 42 TRP HE3 1 43 GLU HG2 . . 4.260 3.836 2.312 4.402 0.142 12 0 "[ . 1 . 2]" 1
346 1 42 TRP HE3 1 43 GLU HG3 . . 4.260 3.854 3.143 4.289 0.029 5 0 "[ . 1 . 2]" 1
347 1 43 GLU HA 1 46 LYS HB2 . . 4.450 3.681 3.227 4.149 . 0 0 "[ . 1 . 2]" 1
348 1 43 GLU HA 1 46 LYS HB3 . . 4.450 2.627 2.216 2.901 . 0 0 "[ . 1 . 2]" 1
349 1 47 LYS HA 1 47 LYS QG . . 3.810 2.454 2.284 2.860 . 0 0 "[ . 1 . 2]" 1
350 1 49 ASP HA 1 50 PRO HD2 . . 3.340 2.192 2.171 2.218 . 0 0 "[ . 1 . 2]" 1
351 1 50 PRO HD2 1 51 TRP HD1 . . 4.480 3.899 3.786 3.966 . 0 0 "[ . 1 . 2]" 1
352 1 49 ASP H 1 50 PRO HD3 . . 3.930 4.024 3.985 4.071 0.141 5 0 "[ . 1 . 2]" 1
353 1 50 PRO HG2 1 51 TRP HD1 . . 4.450 4.538 4.513 4.559 0.109 5 0 "[ . 1 . 2]" 1
354 1 51 TRP HA 1 51 TRP HD1 . . 4.440 4.298 4.207 4.365 . 0 0 "[ . 1 . 2]" 1
355 1 51 TRP HB2 1 51 TRP HE3 . . 4.030 2.531 2.514 2.540 . 0 0 "[ . 1 . 2]" 1
356 1 42 TRP HD1 1 52 LEU HB3 . . 3.200 3.222 3.187 3.241 0.041 3 0 "[ . 1 . 2]" 1
357 1 46 LYS HA 1 52 LEU HB3 . . 4.250 3.493 3.264 3.804 . 0 0 "[ . 1 . 2]" 1
358 1 46 LYS HA 1 52 LEU HB2 . . 4.660 4.152 3.795 4.522 . 0 0 "[ . 1 . 2]" 1
359 1 47 LYS HA 1 47 LYS QD . . 4.200 3.596 2.134 4.168 . 0 0 "[ . 1 . 2]" 1
360 1 42 TRP HD1 1 52 LEU MD1 . . 4.020 3.925 3.798 4.088 0.068 19 0 "[ . 1 . 2]" 1
361 1 52 LEU HA 1 52 LEU MD1 . . 4.050 2.312 2.151 3.646 . 0 0 "[ . 1 . 2]" 1
362 1 42 TRP HD1 1 52 LEU MD2 . . 4.020 2.500 1.935 2.717 . 0 0 "[ . 1 . 2]" 1
363 1 52 LEU HA 1 52 LEU MD2 . . 4.050 3.790 3.075 3.881 . 0 0 "[ . 1 . 2]" 1
364 1 42 TRP HD1 1 54 LEU HB2 . . 4.520 3.496 3.128 3.715 . 0 0 "[ . 1 . 2]" 1
365 1 42 TRP HE3 1 54 LEU HB2 . . 5.500 4.271 4.047 4.636 . 0 0 "[ . 1 . 2]" 1
366 1 42 TRP HZ2 1 54 LEU HB2 . . 4.800 4.239 3.978 4.492 . 0 0 "[ . 1 . 2]" 1
367 1 38 ILE MG 1 54 LEU HG . . 3.490 3.546 3.528 3.567 0.077 17 0 "[ . 1 . 2]" 1
368 1 39 PHE HA 1 54 LEU HG . . 3.630 2.831 2.560 3.335 . 0 0 "[ . 1 . 2]" 1
369 1 39 PHE QD 1 54 LEU HG . . 3.880 3.285 3.129 3.784 . 0 0 "[ . 1 . 2]" 1
370 1 39 PHE QE 1 54 LEU HG . . 4.990 5.034 4.999 5.080 0.090 5 0 "[ . 1 . 2]" 1
371 1 42 TRP HD1 1 54 LEU HG . . 4.310 4.214 4.055 4.340 0.030 2 0 "[ . 1 . 2]" 1
372 1 42 TRP HE3 1 54 LEU HG . . 3.920 3.712 3.409 4.008 0.088 2 0 "[ . 1 . 2]" 1
373 1 54 LEU HA 1 54 LEU HG . . 3.340 2.782 2.716 2.826 . 0 0 "[ . 1 . 2]" 1
374 1 54 LEU HG 1 56 MET ME . . 3.900 3.897 3.228 4.012 0.112 12 0 "[ . 1 . 2]" 1
375 1 38 ILE MG 1 54 LEU MD2 . . 3.550 2.468 2.286 3.041 . 0 0 "[ . 1 . 2]" 1
376 1 39 PHE HA 1 54 LEU MD1 . . 4.700 2.859 2.569 3.339 . 0 0 "[ . 1 . 2]" 1
377 1 39 PHE QD 1 54 LEU MD1 . . 3.530 2.118 2.051 2.417 . 0 0 "[ . 1 . 2]" 1
378 1 39 PHE QE 1 54 LEU MD1 . . 3.900 3.007 2.809 3.116 . 0 0 "[ . 1 . 2]" 1
379 1 42 TRP HE3 1 54 LEU MD1 . . 3.950 2.997 2.862 3.240 . 0 0 "[ . 1 . 2]" 1
380 1 54 LEU HA 1 54 LEU MD2 . . 4.360 2.584 2.429 2.961 . 0 0 "[ . 1 . 2]" 1
381 1 54 LEU HB3 1 54 LEU MD2 . . 3.440 2.558 2.380 2.630 . 0 0 "[ . 1 . 2]" 1
382 1 54 LEU MD1 1 56 MET ME . . 3.390 2.448 2.331 2.900 . 0 0 "[ . 1 . 2]" 1
383 1 39 PHE QD 1 56 MET ME . . 4.120 3.595 2.841 3.876 . 0 0 "[ . 1 . 2]" 1
384 1 58 ASP HB2 1 62 PHE QE . . 4.360 3.687 2.715 4.167 . 0 0 "[ . 1 . 2]" 1
385 1 58 ASP HB3 1 62 PHE QE . . 4.360 2.966 2.371 4.370 0.010 4 0 "[ . 1 . 2]" 1
386 1 59 LYS HA 1 62 PHE QD . . 3.780 2.982 2.684 3.432 . 0 0 "[ . 1 . 2]" 1
387 1 59 LYS HA 1 59 LYS QG . . 3.980 2.437 2.323 3.408 . 0 0 "[ . 1 . 2]" 1
388 1 58 ASP HA 1 61 ILE HB . . 3.610 2.500 2.230 2.984 . 0 0 "[ . 1 . 2]" 1
389 1 34 ALA MB 1 61 ILE MD . . 3.450 3.418 3.334 3.481 0.031 15 0 "[ . 1 . 2]" 1
390 1 58 ASP HA 1 61 ILE MD . . 3.520 3.038 2.513 3.529 0.009 9 0 "[ . 1 . 2]" 1
391 1 61 ILE HA 1 61 ILE MD . . 3.530 2.621 2.530 2.729 . 0 0 "[ . 1 . 2]" 1
392 1 31 ARG HA 1 61 ILE MG . . 4.180 2.410 2.231 2.574 . 0 0 "[ . 1 . 2]" 1
393 1 34 ALA MB 1 61 ILE MG . . 3.340 2.128 2.049 2.242 . 0 0 "[ . 1 . 2]" 1
394 1 61 ILE HA 1 61 ILE MG . . 3.380 2.661 2.634 2.688 . 0 0 "[ . 1 . 2]" 1
395 1 61 ILE MG 1 62 PHE QD . . 3.820 2.438 2.293 2.613 . 0 0 "[ . 1 . 2]" 1
396 1 61 ILE MG 1 62 PHE QE . . 4.210 3.038 2.736 3.245 . 0 0 "[ . 1 . 2]" 1
397 1 62 PHE HA 1 62 PHE QD . . 3.150 2.170 2.153 2.215 . 0 0 "[ . 1 . 2]" 1
398 1 62 PHE HA 1 62 PHE QE . . 4.390 4.494 4.485 4.506 0.116 18 0 "[ . 1 . 2]" 1
399 1 59 LYS HA 1 62 PHE HB2 . . 4.780 3.047 2.948 3.108 . 0 0 "[ . 1 . 2]" 1
400 1 59 LYS HA 1 62 PHE HB3 . . 4.780 4.764 4.654 4.818 0.038 1 0 "[ . 1 . 2]" 1
401 1 60 ALA HA 1 63 ARG HB2 . . 4.150 3.230 2.523 3.897 . 0 0 "[ . 1 . 2]" 1
402 1 60 ALA HA 1 63 ARG HB3 . . 4.150 3.239 2.511 4.181 0.031 9 0 "[ . 1 . 2]" 1
403 1 65 TYR HA 1 66 PRO HD3 . . 3.740 2.737 2.645 2.846 . 0 0 "[ . 1 . 2]" 1
404 1 65 TYR HA 1 66 PRO HD2 . . 3.740 2.176 2.163 2.196 . 0 0 "[ . 1 . 2]" 1
405 1 67 HIS HB2 1 67 HIS HD2 . . 3.960 2.565 2.552 2.574 . 0 0 "[ . 1 . 2]" 1
406 1 67 HIS HB3 1 67 HIS HD2 . . 3.960 3.698 3.684 3.709 . 0 0 "[ . 1 . 2]" 1
407 1 67 HIS HD2 1 68 LEU HA . . 4.470 4.496 4.388 4.520 0.050 6 0 "[ . 1 . 2]" 1
408 1 62 PHE QD 1 68 LEU HB2 . . 4.540 2.307 2.223 2.383 . 0 0 "[ . 1 . 2]" 1
409 1 62 PHE QE 1 68 LEU HB2 . . 4.540 3.426 3.263 3.543 . 0 0 "[ . 1 . 2]" 1
410 1 62 PHE QD 1 68 LEU HB3 . . 4.540 2.807 2.549 3.103 . 0 0 "[ . 1 . 2]" 1
411 1 62 PHE QE 1 68 LEU HB3 . . 4.540 2.417 2.302 2.540 . 0 0 "[ . 1 . 2]" 1
412 1 31 ARG HA 1 68 LEU HG . . 3.580 3.070 2.899 3.440 . 0 0 "[ . 1 . 2]" 1
413 1 34 ALA MB 1 68 LEU HG . . 3.310 3.052 2.836 3.244 . 0 0 "[ . 1 . 2]" 1
414 1 61 ILE MG 1 68 LEU HG . . 3.390 2.552 2.354 2.662 . 0 0 "[ . 1 . 2]" 1
415 1 67 HIS HD2 1 68 LEU QD . . 3.270 2.947 2.837 3.029 . 0 0 "[ . 1 . 2]" 1
416 1 19 HIS HE1 1 68 LEU QD . . 3.780 5.642 5.464 5.759 1.979 15 20 [-*************+*****] 1
417 1 68 LEU HA 1 68 LEU QD . . 3.070 2.014 1.965 2.038 . 0 0 "[ . 1 . 2]" 1
418 1 34 ALA MB 1 65 TYR QE . . 4.880 2.634 2.456 2.790 . 0 0 "[ . 1 . 2]" 1
419 1 19 HIS HE1 1 27 LEU HA . . 4.360 9.302 9.162 9.373 5.013 7 20 [*****-+*************] 1
420 1 18 LEU HA 1 28 PRO HA . . 3.500 2.692 2.326 2.773 . 0 0 "[ . 1 . 2]" 1
421 1 30 THR HA 1 30 THR HB . . 2.850 2.340 2.321 2.385 . 0 0 "[ . 1 . 2]" 1
422 1 49 ASP HA 1 50 PRO HD3 . . 3.420 2.413 2.352 2.468 . 0 0 "[ . 1 . 2]" 1
423 1 27 LEU HA 1 28 PRO QD . . 3.760 2.217 2.190 2.251 . 0 0 "[ . 1 . 2]" 1
424 1 21 GLU HA 1 25 ALA MB . . 3.180 2.566 2.427 2.652 . 0 0 "[ . 1 . 2]" 1
425 1 21 GLU HA 1 21 GLU QG . . 3.320 2.601 2.395 3.368 0.048 6 0 "[ . 1 . 2]" 1
426 1 18 LEU HA 1 18 LEU MD1 . . 4.390 3.913 3.900 4.085 . 0 0 "[ . 1 . 2]" 1
427 1 18 LEU HA 1 18 LEU MD2 . . 4.390 2.283 2.188 3.711 . 0 0 "[ . 1 . 2]" 1
428 1 38 ILE MG 1 56 MET HA . . 3.830 3.611 3.504 3.855 0.025 15 0 "[ . 1 . 2]" 1
429 1 38 ILE MD 1 56 MET HA . . 3.890 3.040 2.820 3.817 . 0 0 "[ . 1 . 2]" 1
430 1 40 ASN HA 1 43 GLU HB3 . . 4.250 2.832 2.419 3.795 . 0 0 "[ . 1 . 2]" 1
431 1 35 ARG QB 1 61 ILE MD . . 3.860 3.351 2.849 3.871 0.011 12 0 "[ . 1 . 2]" 1
432 1 29 VAL HB 1 30 THR MG . . 3.940 2.673 2.428 3.127 . 0 0 "[ . 1 . 2]" 1
433 1 65 TYR QB 1 68 LEU HG . . 4.200 3.391 3.169 3.479 . 0 0 "[ . 1 . 2]" 1
434 1 28 PRO HB2 1 33 ASP HB2 . . 4.660 2.403 2.302 2.644 . 0 0 "[ . 1 . 2]" 1
435 1 28 PRO HB3 1 33 ASP HB2 . . 4.660 2.677 2.481 3.256 . 0 0 "[ . 1 . 2]" 1
436 1 28 PRO HB2 1 33 ASP HB3 . . 4.660 3.651 3.466 3.787 . 0 0 "[ . 1 . 2]" 1
437 1 28 PRO HB3 1 33 ASP HB3 . . 4.660 3.023 2.912 3.171 . 0 0 "[ . 1 . 2]" 1
438 1 16 ALA MB 1 33 ASP HB3 . . 4.220 2.348 2.267 2.477 . 0 0 "[ . 1 . 2]" 1
439 1 16 ALA MB 1 33 ASP HB2 . . 4.220 3.835 3.741 3.933 . 0 0 "[ . 1 . 2]" 1
440 1 42 TRP HB3 1 54 LEU HG . . 4.020 2.483 2.375 2.727 . 0 0 "[ . 1 . 2]" 1
441 1 42 TRP HB2 1 54 LEU HG . . 3.980 2.799 2.678 2.928 . 0 0 "[ . 1 . 2]" 1
442 1 15 LEU HA 1 15 LEU MD2 . . 3.930 3.808 2.277 4.023 0.093 5 0 "[ . 1 . 2]" 1
443 1 15 LEU HA 1 15 LEU MD1 . . 3.930 3.258 2.280 3.897 . 0 0 "[ . 1 . 2]" 1
444 1 35 ARG HA 1 56 MET ME . . 3.820 3.831 3.436 3.889 0.069 8 0 "[ . 1 . 2]" 1
445 1 28 PRO HA 1 33 ASP HB3 . . 4.730 3.196 3.127 3.439 . 0 0 "[ . 1 . 2]" 1
446 1 28 PRO HA 1 33 ASP HB2 . . 4.730 3.189 3.054 3.705 . 0 0 "[ . 1 . 2]" 1
447 1 61 ILE MG 1 65 TYR QB . . 3.940 2.839 2.731 2.995 . 0 0 "[ . 1 . 2]" 1
448 1 56 MET HA 1 61 ILE MD . . 4.560 2.667 2.442 3.417 . 0 0 "[ . 1 . 2]" 1
449 1 24 LEU MD1 1 67 HIS HA . . 4.830 4.526 4.280 4.833 0.003 13 0 "[ . 1 . 2]" 1
450 1 24 LEU MD2 1 67 HIS HA . . 4.830 4.622 4.146 4.865 0.035 12 0 "[ . 1 . 2]" 1
451 1 56 MET HA 1 60 ALA MB . . 4.090 2.194 2.111 2.257 . 0 0 "[ . 1 . 2]" 1
452 1 38 ILE MG 1 56 MET HG3 . . 4.480 3.070 2.606 3.668 . 0 0 "[ . 1 . 2]" 1
453 1 55 ASP HB2 1 60 ALA MB . . 4.690 4.380 3.849 4.746 0.056 15 0 "[ . 1 . 2]" 1
454 1 55 ASP HB3 1 60 ALA MB . . 4.690 3.766 3.196 4.339 . 0 0 "[ . 1 . 2]" 1
455 1 22 GLY HA3 1 23 PRO HD2 . . 3.980 2.100 2.083 2.119 . 0 0 "[ . 1 . 2]" 1
456 1 22 GLY HA2 1 23 PRO HD3 . . 3.980 2.970 2.909 3.012 . 0 0 "[ . 1 . 2]" 1
457 1 22 GLY HA2 1 23 PRO HD2 . . 3.980 3.003 2.952 3.032 . 0 0 "[ . 1 . 2]" 1
458 1 22 GLY HA3 1 23 PRO HD3 . . 3.980 3.121 3.104 3.159 . 0 0 "[ . 1 . 2]" 1
459 1 38 ILE MD 1 65 TYR QE . . 4.430 2.521 2.319 2.795 . 0 0 "[ . 1 . 2]" 1
460 1 24 LEU MD1 1 67 HIS HB2 . . 4.760 2.813 2.673 2.948 . 0 0 "[ . 1 . 2]" 1
461 1 24 LEU MD2 1 67 HIS HB2 . . 4.760 2.736 2.683 2.912 . 0 0 "[ . 1 . 2]" 1
462 1 24 LEU MD2 1 67 HIS HB3 . . 4.760 3.065 2.244 3.599 . 0 0 "[ . 1 . 2]" 1
463 1 24 LEU MD1 1 67 HIS HB3 . . 4.760 2.761 2.320 3.539 . 0 0 "[ . 1 . 2]" 1
464 1 37 LEU HA 1 37 LEU HG . . 4.200 2.843 2.721 3.055 . 0 0 "[ . 1 . 2]" 1
465 1 16 ALA MB 1 33 ASP HA . . 3.840 2.332 2.212 2.544 . 0 0 "[ . 1 . 2]" 1
466 1 20 ALA HA 1 25 ALA MB . . 4.620 3.777 3.596 4.047 . 0 0 "[ . 1 . 2]" 1
467 1 19 HIS HB2 1 25 ALA HA . . 3.830 3.332 2.923 3.507 . 0 0 "[ . 1 . 2]" 1
468 1 60 ALA HA 1 61 ILE MD . . 4.300 4.440 4.414 4.478 0.178 12 0 "[ . 1 . 2]" 1
469 1 30 THR HA 1 68 LEU HG . . 4.440 4.497 4.473 4.516 0.076 1 0 "[ . 1 . 2]" 1
470 1 49 ASP HA 1 50 PRO HG3 . . 4.870 4.512 4.480 4.547 . 0 0 "[ . 1 . 2]" 1
471 1 49 ASP HA 1 50 PRO HG2 . . 4.980 4.396 4.382 4.420 . 0 0 "[ . 1 . 2]" 1
472 1 17 ALA MB 1 28 PRO HA . . 4.810 4.825 4.814 4.839 0.029 15 0 "[ . 1 . 2]" 1
473 1 19 HIS HA 1 19 HIS HD2 . . 4.790 4.509 4.412 4.553 . 0 0 "[ . 1 . 2]" 1
474 1 19 HIS HD2 1 24 LEU HA . . 4.870 4.660 4.512 4.883 0.013 16 0 "[ . 1 . 2]" 1
475 1 18 LEU HA 1 19 HIS HD2 . . 5.130 4.724 4.466 4.853 . 0 0 "[ . 1 . 2]" 1
476 1 42 TRP HH2 1 54 LEU MD1 . . 5.040 4.452 4.217 4.686 . 0 0 "[ . 1 . 2]" 1
477 1 42 TRP HZ2 1 54 LEU MD1 . . 5.250 4.675 4.231 4.868 . 0 0 "[ . 1 . 2]" 1
478 1 51 TRP HE3 1 52 LEU HA . . 4.790 3.650 3.347 4.235 . 0 0 "[ . 1 . 2]" 1
479 1 39 PHE QE 1 42 TRP HH2 . . 4.650 4.518 4.372 4.659 0.009 8 0 "[ . 1 . 2]" 1
480 1 20 ALA HA 1 25 ALA HA . . 4.840 3.581 3.352 4.020 . 0 0 "[ . 1 . 2]" 1
481 1 20 ALA MB 1 21 GLU QG . . 4.070 2.715 2.584 3.490 . 0 0 "[ . 1 . 2]" 1
482 1 20 ALA MB 1 21 GLU HA . . 4.760 4.311 4.275 4.404 . 0 0 "[ . 1 . 2]" 1
483 1 17 ALA MB 1 18 LEU HA . . 5.020 4.178 4.117 4.211 . 0 0 "[ . 1 . 2]" 1
484 1 38 ILE MG 1 39 PHE HA . . 4.500 3.526 3.427 3.639 . 0 0 "[ . 1 . 2]" 1
485 1 30 THR HB 1 32 SER QB . . 5.040 4.149 3.742 5.057 0.017 2 0 "[ . 1 . 2]" 1
486 1 20 ALA HA 1 21 GLU HA . . 4.990 4.660 4.601 4.688 . 0 0 "[ . 1 . 2]" 1
487 1 49 ASP HB2 1 52 LEU HB2 . . 5.020 4.659 4.247 4.829 . 0 0 "[ . 1 . 2]" 1
488 1 49 ASP HB3 1 52 LEU HB2 . . 5.020 4.976 4.711 5.035 0.015 17 0 "[ . 1 . 2]" 1
489 1 42 TRP HD1 1 53 ARG HA . . 5.120 4.017 3.563 4.333 . 0 0 "[ . 1 . 2]" 1
490 1 38 ILE MG 1 56 MET HG2 . . 4.480 2.739 2.223 2.889 . 0 0 "[ . 1 . 2]" 1
491 1 39 PHE HB2 1 54 LEU HG . . 4.980 4.651 4.317 5.065 0.085 15 0 "[ . 1 . 2]" 1
492 1 39 PHE HB2 1 56 MET ME . . 4.600 2.377 2.065 2.597 . 0 0 "[ . 1 . 2]" 1
493 1 35 ARG HA 1 61 ILE QG . . 4.540 3.498 3.331 3.671 . 0 0 "[ . 1 . 2]" 1
494 1 42 TRP HB2 1 54 LEU MD2 . . 5.480 3.809 3.687 4.159 . 0 0 "[ . 1 . 2]" 1
495 1 42 TRP HB3 1 54 LEU MD2 . . 5.370 3.878 3.721 4.321 . 0 0 "[ . 1 . 2]" 1
496 1 51 TRP HD1 1 52 LEU HA . . 4.830 4.921 4.898 4.949 0.119 2 0 "[ . 1 . 2]" 1
497 1 19 HIS HE1 1 27 LEU HG . . 4.900 9.114 8.917 9.204 4.304 7 20 [*****-+*************] 1
498 1 49 ASP HA 1 51 TRP HD1 . . 4.950 4.042 3.949 4.177 . 0 0 "[ . 1 . 2]" 1
499 1 21 GLU QB 1 25 ALA MB . . 5.120 4.138 3.965 4.201 . 0 0 "[ . 1 . 2]" 1
500 1 21 GLU QG 1 25 ALA MB . . 4.770 4.344 4.176 4.698 . 0 0 "[ . 1 . 2]" 1
501 1 27 LEU QD 1 65 TYR QD . . 4.600 2.317 2.220 2.427 . 0 0 "[ . 1 . 2]" 1
502 1 15 LEU H 1 15 LEU QB . . 3.480 2.489 2.049 3.152 . 0 0 "[ . 1 . 2]" 1
503 1 15 LEU HA 1 15 LEU QD . . 3.210 2.974 2.262 3.455 0.245 18 0 "[ . 1 . 2]" 1
504 1 15 LEU QB 1 15 LEU QD . . 2.680 1.927 1.887 1.968 . 0 0 "[ . 1 . 2]" 1
505 1 15 LEU QB 1 16 ALA H . . 3.800 3.142 2.102 3.867 0.067 13 0 "[ . 1 . 2]" 1
506 1 15 LEU HG 1 36 VAL QG . . 3.330 2.644 2.194 3.470 0.140 18 0 "[ . 1 . 2]" 1
507 1 15 LEU QD 1 16 ALA H . . 4.100 3.299 1.805 4.266 0.166 17 0 "[ . 1 . 2]" 1
508 1 16 ALA H 1 36 VAL QG . . 3.940 2.882 2.079 4.219 0.279 3 0 "[ . 1 . 2]" 1
509 1 16 ALA HA 1 36 VAL QG . . 4.270 3.636 3.285 3.972 . 0 0 "[ . 1 . 2]" 1
510 1 16 ALA MB 1 18 LEU QD . . 3.620 3.741 3.441 3.894 0.274 1 0 "[ . 1 . 2]" 1
511 1 16 ALA MB 1 33 ASP QB . . 3.550 2.328 2.249 2.452 . 0 0 "[ . 1 . 2]" 1
512 1 16 ALA MB 1 36 VAL QG . . 3.070 2.301 2.175 2.764 . 0 0 "[ . 1 . 2]" 1
513 1 16 ALA MB 1 37 LEU QB . . 4.840 3.774 3.700 3.841 . 0 0 "[ . 1 . 2]" 1
514 1 16 ALA MB 1 37 LEU QD . . 3.050 2.343 2.165 2.427 . 0 0 "[ . 1 . 2]" 1
515 1 17 ALA H 1 33 ASP QB . . 4.140 2.547 2.415 2.641 . 0 0 "[ . 1 . 2]" 1
516 1 17 ALA HA 1 33 ASP QB . . 4.430 4.534 4.493 4.558 0.128 10 0 "[ . 1 . 2]" 1
517 1 17 ALA HA 1 37 LEU QD . . 4.450 4.605 4.557 4.704 0.254 8 0 "[ . 1 . 2]" 1
518 1 18 LEU H 1 18 LEU QB . . 3.340 2.628 2.560 3.219 . 0 0 "[ . 1 . 2]" 1
519 1 18 LEU H 1 29 VAL QG . . 4.720 3.330 3.233 3.416 . 0 0 "[ . 1 . 2]" 1
520 1 18 LEU HA 1 18 LEU QD . . 3.280 2.258 2.177 3.445 0.165 8 0 "[ . 1 . 2]" 1
521 1 18 LEU HA 1 29 VAL QG . . 3.880 2.685 2.327 2.738 . 0 0 "[ . 1 . 2]" 1
522 1 18 LEU QB 1 19 HIS H . . 3.990 2.744 2.576 2.770 . 0 0 "[ . 1 . 2]" 1
523 1 18 LEU QB 1 26 GLY H . . 5.140 3.403 3.222 3.755 . 0 0 "[ . 1 . 2]" 1
524 1 18 LEU QD 1 19 HIS H . . 3.910 3.469 3.373 3.885 . 0 0 "[ . 1 . 2]" 1
525 1 18 LEU QD 1 26 GLY H . . 5.020 3.852 3.017 3.989 . 0 0 "[ . 1 . 2]" 1
526 1 18 LEU QD 1 26 GLY QA . . 3.620 2.551 2.163 2.770 . 0 0 "[ . 1 . 2]" 1
527 1 18 LEU QD 1 27 LEU HA . . 4.260 3.031 2.915 4.294 0.034 8 0 "[ . 1 . 2]" 1
528 1 18 LEU QD 1 28 PRO HA . . 3.290 2.405 2.303 4.049 0.759 8 1 "[ . + 1 . 2]" 1
529 1 18 LEU QD 1 28 PRO QD . . 4.420 3.119 2.966 4.559 0.139 8 0 "[ . 1 . 2]" 1
530 1 18 LEU QD 1 29 VAL H . . 4.150 3.901 3.802 4.923 0.773 8 1 "[ . + 1 . 2]" 1
531 1 19 HIS H 1 19 HIS QB . . 3.410 2.271 2.253 2.290 . 0 0 "[ . 1 . 2]" 1
532 1 19 HIS H 1 29 VAL QG . . 3.870 2.921 2.883 2.964 . 0 0 "[ . 1 . 2]" 1
533 1 19 HIS HA 1 29 VAL QG . . 3.980 2.990 2.895 3.135 . 0 0 "[ . 1 . 2]" 1
534 1 19 HIS QB 1 21 GLU H . . 4.670 3.143 3.027 3.282 . 0 0 "[ . 1 . 2]" 1
535 1 19 HIS QB 1 25 ALA H . . 4.350 4.028 3.823 4.134 . 0 0 "[ . 1 . 2]" 1
536 1 19 HIS QB 1 25 ALA HA . . 3.140 2.970 2.630 3.111 . 0 0 "[ . 1 . 2]" 1
537 1 19 HIS QB 1 27 LEU H . . 3.900 2.888 2.799 2.970 . 0 0 "[ . 1 . 2]" 1
538 1 19 HIS HD2 1 24 LEU QB . . 3.720 2.785 2.631 2.911 . 0 0 "[ . 1 . 2]" 1
539 1 19 HIS HD2 1 24 LEU QD . . 3.720 3.132 3.070 3.328 . 0 0 "[ . 1 . 2]" 1
540 1 22 GLY QA 1 23 PRO QD . . 3.040 2.002 1.990 2.008 . 0 0 "[ . 1 . 2]" 1
541 1 23 PRO QB 1 24 LEU QB . . 4.450 4.518 4.508 4.535 0.085 13 0 "[ . 1 . 2]" 1
542 1 23 PRO QG 1 24 LEU QB . . 4.340 3.702 3.545 3.984 . 0 0 "[ . 1 . 2]" 1
543 1 23 PRO QD 1 24 LEU H . . 4.120 3.020 2.956 3.124 . 0 0 "[ . 1 . 2]" 1
544 1 24 LEU H 1 24 LEU QB . . 3.530 2.160 2.028 2.381 . 0 0 "[ . 1 . 2]" 1
545 1 24 LEU HA 1 24 LEU QD . . 3.290 2.141 2.124 2.152 . 0 0 "[ . 1 . 2]" 1
546 1 24 LEU HA 1 27 LEU QB . . 3.580 3.270 3.128 3.496 . 0 0 "[ . 1 . 2]" 1
547 1 24 LEU QB 1 24 LEU QD . . 2.850 1.982 1.959 1.998 . 0 0 "[ . 1 . 2]" 1
548 1 24 LEU QB 1 25 ALA H . . 3.480 3.479 3.417 3.534 0.054 20 0 "[ . 1 . 2]" 1
549 1 24 LEU QB 1 27 LEU QB . . 4.350 3.283 2.792 3.587 . 0 0 "[ . 1 . 2]" 1
550 1 24 LEU QB 1 27 LEU QD . . 4.010 3.506 3.010 3.800 . 0 0 "[ . 1 . 2]" 1
551 1 24 LEU QD 1 25 ALA H . . 4.640 4.396 4.343 4.481 . 0 0 "[ . 1 . 2]" 1
552 1 24 LEU QD 1 27 LEU QB . . 4.160 3.544 3.243 3.744 . 0 0 "[ . 1 . 2]" 1
553 1 24 LEU QD 1 27 LEU HG . . 5.150 4.326 4.146 4.467 . 0 0 "[ . 1 . 2]" 1
554 1 24 LEU QD 1 27 LEU QD . . 3.220 2.501 2.273 2.687 . 0 0 "[ . 1 . 2]" 1
555 1 24 LEU QD 1 67 HIS H . . 4.650 4.104 3.801 4.305 . 0 0 "[ . 1 . 2]" 1
556 1 24 LEU QD 1 67 HIS HA . . 4.090 4.030 3.915 4.101 0.011 17 0 "[ . 1 . 2]" 1
557 1 24 LEU QD 1 67 HIS QB . . 3.460 2.114 2.065 2.154 . 0 0 "[ . 1 . 2]" 1
558 1 24 LEU QD 1 67 HIS HD2 . . 3.040 2.326 2.237 2.429 . 0 0 "[ . 1 . 2]" 1
559 1 24 LEU QD 1 67 HIS HE1 . . 3.390 4.204 3.702 4.492 1.102 1 13 "[+** * *-** * ** * *2]" 1
560 1 26 GLY QA 1 27 LEU QB . . 4.540 4.651 4.641 4.659 0.119 5 0 "[ . 1 . 2]" 1
561 1 26 GLY QA 1 27 LEU QD . . 3.380 3.359 3.331 3.365 . 0 0 "[ . 1 . 2]" 1
562 1 27 LEU HA 1 37 LEU QD . . 4.540 4.047 3.706 4.109 . 0 0 "[ . 1 . 2]" 1
563 1 27 LEU QB 1 28 PRO QG . . 4.530 3.469 3.345 3.611 . 0 0 "[ . 1 . 2]" 1
564 1 27 LEU QB 1 28 PRO QD . . 3.440 2.077 2.048 2.102 . 0 0 "[ . 1 . 2]" 1
565 1 27 LEU QB 1 65 TYR HA . . 4.930 4.507 4.334 4.677 . 0 0 "[ . 1 . 2]" 1
566 1 27 LEU QB 1 65 TYR QD . . 4.320 3.069 2.957 3.192 . 0 0 "[ . 1 . 2]" 1
567 1 27 LEU QB 1 65 TYR QE . . 4.330 4.242 4.050 4.345 0.015 7 0 "[ . 1 . 2]" 1
568 1 28 PRO HA 1 29 VAL QG . . 4.520 3.580 3.517 3.650 . 0 0 "[ . 1 . 2]" 1
569 1 28 PRO HA 1 33 ASP QB . . 4.130 2.842 2.771 3.167 . 0 0 "[ . 1 . 2]" 1
570 1 28 PRO HA 1 37 LEU QD . . 4.170 2.871 2.797 2.935 . 0 0 "[ . 1 . 2]" 1
571 1 28 PRO QB 1 33 ASP QB . . 3.460 2.164 2.068 2.384 . 0 0 "[ . 1 . 2]" 1
572 1 28 PRO QB 1 34 ALA H . . 3.710 2.585 2.519 2.651 . 0 0 "[ . 1 . 2]" 1
573 1 28 PRO QB 1 34 ALA HA . . 4.360 2.631 2.556 2.725 . 0 0 "[ . 1 . 2]" 1
574 1 28 PRO QB 1 34 ALA MB . . 4.270 2.488 2.439 2.594 . 0 0 "[ . 1 . 2]" 1
575 1 28 PRO QB 1 37 LEU H . . 4.720 4.802 4.575 4.841 0.121 2 0 "[ . 1 . 2]" 1
576 1 28 PRO QB 1 68 LEU HG . . 4.400 4.141 3.965 4.321 . 0 0 "[ . 1 . 2]" 1
577 1 28 PRO QB 1 68 LEU QD . . 4.590 2.980 2.845 3.165 . 0 0 "[ . 1 . 2]" 1
578 1 28 PRO QG 1 34 ALA H . . 4.310 3.728 3.664 3.778 . 0 0 "[ . 1 . 2]" 1
579 1 28 PRO QG 1 34 ALA HA . . 4.190 2.692 2.486 2.851 . 0 0 "[ . 1 . 2]" 1
580 1 28 PRO QG 1 34 ALA MB . . 4.060 2.159 2.127 2.238 . 0 0 "[ . 1 . 2]" 1
581 1 28 PRO QD 1 37 LEU QD . . 3.620 2.507 2.258 2.575 . 0 0 "[ . 1 . 2]" 1
582 1 29 VAL H 1 33 ASP QB . . 4.040 2.760 2.718 2.855 . 0 0 "[ . 1 . 2]" 1
583 1 29 VAL QG 1 30 THR HA . . 4.290 4.091 4.023 4.202 . 0 0 "[ . 1 . 2]" 1
584 1 29 VAL QG 1 30 THR HB . . 4.880 4.379 3.339 4.743 . 0 0 "[ . 1 . 2]" 1
585 1 30 THR H 1 33 ASP QB . . 3.500 2.337 2.067 2.607 . 0 0 "[ . 1 . 2]" 1
586 1 30 THR HA 1 68 LEU QD . . 3.250 2.252 2.134 2.330 . 0 0 "[ . 1 . 2]" 1
587 1 30 THR HB 1 68 LEU QD . . 4.640 3.988 3.934 4.050 . 0 0 "[ . 1 . 2]" 1
588 1 30 THR MG 1 68 LEU QD . . 4.680 3.986 3.889 4.154 . 0 0 "[ . 1 . 2]" 1
589 1 31 ARG HA 1 68 LEU QD . . 4.580 3.159 3.002 3.267 . 0 0 "[ . 1 . 2]" 1
590 1 33 ASP H 1 33 ASP QB . . 3.490 2.602 2.451 2.654 . 0 0 "[ . 1 . 2]" 1
591 1 33 ASP HA 1 36 VAL QG . . 4.020 3.577 3.307 3.719 . 0 0 "[ . 1 . 2]" 1
592 1 34 ALA HA 1 37 LEU QB . . 3.680 2.597 2.571 2.619 . 0 0 "[ . 1 . 2]" 1
593 1 34 ALA HA 1 37 LEU QD . . 3.660 2.408 2.343 2.780 . 0 0 "[ . 1 . 2]" 1
594 1 34 ALA MB 1 68 LEU QD . . 4.500 3.105 3.044 3.181 . 0 0 "[ . 1 . 2]" 1
595 1 36 VAL H 1 36 VAL QG . . 2.990 2.369 2.312 2.433 . 0 0 "[ . 1 . 2]" 1
596 1 36 VAL QG 1 37 LEU H . . 3.490 3.398 3.338 3.521 0.031 3 0 "[ . 1 . 2]" 1
597 1 36 VAL QG 1 40 ASN H . . 4.420 3.607 3.447 3.684 . 0 0 "[ . 1 . 2]" 1
598 1 37 LEU H 1 37 LEU QB . . 3.310 2.324 2.299 2.370 . 0 0 "[ . 1 . 2]" 1
599 1 37 LEU H 1 37 LEU QD . . 3.630 3.180 3.127 3.314 . 0 0 "[ . 1 . 2]" 1
600 1 37 LEU HA 1 40 ASN QB . . 3.910 2.829 2.579 3.078 . 0 0 "[ . 1 . 2]" 1
601 1 37 LEU QB 1 38 ILE H . . 4.110 2.547 2.479 2.601 . 0 0 "[ . 1 . 2]" 1
602 1 37 LEU QB 1 65 TYR QE . . 4.920 3.837 3.498 4.095 . 0 0 "[ . 1 . 2]" 1
603 1 37 LEU QD 1 38 ILE H . . 4.680 4.101 4.056 4.170 . 0 0 "[ . 1 . 2]" 1
604 1 37 LEU QD 1 65 TYR QE . . 4.670 3.782 3.445 4.017 . 0 0 "[ . 1 . 2]" 1
605 1 38 ILE H 1 38 ILE QG . . 3.260 2.261 2.212 2.337 . 0 0 "[ . 1 . 2]" 1
606 1 38 ILE HA 1 41 GLU QB . . 3.850 2.560 2.358 2.782 . 0 0 "[ . 1 . 2]" 1
607 1 38 ILE MG 1 56 MET QG . . 3.930 2.526 2.204 2.677 . 0 0 "[ . 1 . 2]" 1
608 1 38 ILE QG 1 61 ILE MD . . 3.970 3.989 3.982 3.997 0.027 12 0 "[ . 1 . 2]" 1
609 1 38 ILE MD 1 56 MET QB . . 4.530 2.161 2.060 2.354 . 0 0 "[ . 1 . 2]" 1
610 1 39 PHE QD 1 43 GLU QG . . 5.080 4.425 3.236 4.918 . 0 0 "[ . 1 . 2]" 1
611 1 39 PHE QE 1 43 GLU QG . . 4.670 3.417 2.600 3.856 . 0 0 "[ . 1 . 2]" 1
612 1 40 ASN H 1 40 ASN QB . . 3.210 2.199 2.138 2.241 . 0 0 "[ . 1 . 2]" 1
613 1 40 ASN HA 1 43 GLU QG . . 4.620 4.255 3.163 4.662 0.042 12 0 "[ . 1 . 2]" 1
614 1 40 ASN QB 1 41 GLU H . . 3.530 2.705 2.516 2.807 . 0 0 "[ . 1 . 2]" 1
615 1 42 TRP H 1 52 LEU QD . . 4.470 4.373 4.177 4.440 . 0 0 "[ . 1 . 2]" 1
616 1 42 TRP HA 1 45 ARG QG . . 4.100 3.160 2.925 3.538 . 0 0 "[ . 1 . 2]" 1
617 1 42 TRP HA 1 52 LEU QD . . 3.780 2.253 2.186 2.379 . 0 0 "[ . 1 . 2]" 1
618 1 42 TRP HB2 1 52 LEU QD . . 4.950 3.426 3.023 3.556 . 0 0 "[ . 1 . 2]" 1
619 1 42 TRP HD1 1 52 LEU QD . . 3.130 2.470 1.931 2.675 . 0 0 "[ . 1 . 2]" 1
620 1 42 TRP HE3 1 43 GLU QG . . 3.710 3.266 2.297 3.712 0.002 15 0 "[ . 1 . 2]" 1
621 1 42 TRP HE1 1 46 LYS QB . . 4.440 3.390 3.098 3.617 . 0 0 "[ . 1 . 2]" 1
622 1 42 TRP HE1 1 52 LEU QD . . 4.170 3.851 3.567 3.998 . 0 0 "[ . 1 . 2]" 1
623 1 42 TRP HZ2 1 46 LYS QB . . 4.180 3.735 3.555 3.861 . 0 0 "[ . 1 . 2]" 1
624 1 42 TRP HH2 1 46 LYS QB . . 4.290 4.324 4.270 4.348 0.058 17 0 "[ . 1 . 2]" 1
625 1 43 GLU H 1 43 GLU QG . . 3.840 3.744 2.846 3.909 0.069 5 0 "[ . 1 . 2]" 1
626 1 43 GLU HA 1 43 GLU QG . . 3.600 2.303 2.218 2.499 . 0 0 "[ . 1 . 2]" 1
627 1 43 GLU HA 1 46 LYS QB . . 3.660 2.568 2.193 2.827 . 0 0 "[ . 1 . 2]" 1
628 1 45 ARG H 1 45 ARG QB . . 3.420 2.441 2.387 2.497 . 0 0 "[ . 1 . 2]" 1
629 1 45 ARG HA 1 45 ARG QG . . 3.380 2.790 2.616 2.968 . 0 0 "[ . 1 . 2]" 1
630 1 45 ARG HA 1 52 LEU QD . . 4.570 4.227 4.183 4.280 . 0 0 "[ . 1 . 2]" 1
631 1 45 ARG QB 1 52 LEU QD . . 3.400 1.948 1.900 2.035 . 0 0 "[ . 1 . 2]" 1
632 1 45 ARG QG 1 52 LEU QD . . 3.570 2.519 2.326 2.698 . 0 0 "[ . 1 . 2]" 1
633 1 46 LYS H 1 46 LYS QB . . 3.060 2.253 2.212 2.287 . 0 0 "[ . 1 . 2]" 1
634 1 46 LYS H 1 52 LEU QD . . 3.960 3.345 3.010 3.899 . 0 0 "[ . 1 . 2]" 1
635 1 46 LYS HA 1 52 LEU QD . . 3.990 4.184 3.908 4.524 0.534 9 2 "[ . +1 . -2]" 1
636 1 49 ASP QB 1 52 LEU H . . 4.380 4.298 4.116 4.396 0.016 11 0 "[ . 1 . 2]" 1
637 1 49 ASP QB 1 52 LEU HB2 . . 4.350 4.274 3.953 4.375 0.025 19 0 "[ . 1 . 2]" 1
638 1 49 ASP QB 1 52 LEU QD . . 4.150 4.351 4.044 4.465 0.315 6 0 "[ . 1 . 2]" 1
639 1 50 PRO QB 1 51 TRP H . . 4.040 3.659 3.622 3.899 . 0 0 "[ . 1 . 2]" 1
640 1 51 TRP H 1 51 TRP QB . . 3.390 2.342 2.305 2.532 . 0 0 "[ . 1 . 2]" 1
641 1 51 TRP QB 1 51 TRP HE3 . . 3.540 2.507 2.488 2.516 . 0 0 "[ . 1 . 2]" 1
642 1 51 TRP QB 1 52 LEU H . . 3.960 3.707 3.648 3.779 . 0 0 "[ . 1 . 2]" 1
643 1 52 LEU HA 1 52 LEU QD . . 3.070 2.233 2.141 2.975 . 0 0 "[ . 1 . 2]" 1
644 1 52 LEU HB3 1 52 LEU QD . . 2.920 2.210 2.139 2.236 . 0 0 "[ . 1 . 2]" 1
645 1 52 LEU QD 1 53 ARG H . . 3.950 2.404 2.239 2.657 . 0 0 "[ . 1 . 2]" 1
646 1 54 LEU HG 1 56 MET QG . . 3.960 3.965 3.667 4.038 0.078 5 0 "[ . 1 . 2]" 1
647 1 54 LEU MD2 1 56 MET QG . . 4.280 1.860 1.832 1.941 . 0 0 "[ . 1 . 2]" 1
648 1 55 ASP QB 1 60 ALA MB . . 4.070 3.556 3.048 4.003 . 0 0 "[ . 1 . 2]" 1
649 1 56 MET HA 1 56 MET QG . . 3.700 3.397 3.325 3.445 . 0 0 "[ . 1 . 2]" 1
650 1 58 ASP QB 1 62 PHE QE . . 3.700 2.687 2.334 2.956 . 0 0 "[ . 1 . 2]" 1
651 1 59 LYS H 1 59 LYS QB . . 3.160 2.379 2.198 2.466 . 0 0 "[ . 1 . 2]" 1
652 1 59 LYS HA 1 62 PHE QB . . 4.050 3.014 2.917 3.072 . 0 0 "[ . 1 . 2]" 1
653 1 60 ALA HA 1 63 ARG QB . . 3.470 2.575 2.458 2.658 . 0 0 "[ . 1 . 2]" 1
654 1 61 ILE MG 1 68 LEU QB . . 3.420 2.524 2.372 2.761 . 0 0 "[ . 1 . 2]" 1
655 1 62 PHE H 1 62 PHE QB . . 3.360 2.662 2.565 2.753 . 0 0 "[ . 1 . 2]" 1
656 1 62 PHE QB 1 63 ARG H . . 3.740 2.866 2.725 3.001 . 0 0 "[ . 1 . 2]" 1
657 1 62 PHE QB 1 69 ARG H . . 3.500 3.600 3.581 3.615 0.115 6 0 "[ . 1 . 2]" 1
658 1 62 PHE QE 1 68 LEU QB . . 3.940 2.369 2.271 2.485 . 0 0 "[ . 1 . 2]" 1
659 1 63 ARG H 1 63 ARG QG . . 3.980 3.426 2.527 4.021 0.041 8 0 "[ . 1 . 2]" 1
660 1 63 ARG QB 1 64 ARG H . . 3.580 2.674 2.585 2.811 . 0 0 "[ . 1 . 2]" 1
661 1 64 ARG H 1 64 ARG QB . . 3.400 2.314 2.256 2.422 . 0 0 "[ . 1 . 2]" 1
662 1 64 ARG H 1 64 ARG QG . . 3.990 2.887 2.439 4.009 0.019 8 0 "[ . 1 . 2]" 1
663 1 64 ARG HA 1 64 ARG QG . . 3.600 2.407 2.316 3.010 . 0 0 "[ . 1 . 2]" 1
664 1 65 TYR H 1 65 TYR QB . . 3.700 2.606 2.573 2.656 . 0 0 "[ . 1 . 2]" 1
665 1 65 TYR H 1 66 PRO QD . . 4.480 3.624 3.393 3.772 . 0 0 "[ . 1 . 2]" 1
666 1 65 TYR HA 1 66 PRO QD . . 3.210 2.095 2.079 2.124 . 0 0 "[ . 1 . 2]" 1
667 1 65 TYR QB 1 68 LEU QD . . 4.280 2.001 1.955 2.033 . 0 0 "[ . 1 . 2]" 1
668 1 66 PRO QB 1 67 HIS H . . 3.710 3.670 3.621 3.719 0.009 13 0 "[ . 1 . 2]" 1
669 1 66 PRO QG 1 67 HIS H . . 4.040 2.962 2.887 3.059 . 0 0 "[ . 1 . 2]" 1
670 1 66 PRO QD 1 67 HIS H . . 3.780 3.006 2.975 3.049 . 0 0 "[ . 1 . 2]" 1
671 1 67 HIS H 1 67 HIS QB . . 3.180 2.535 2.492 2.579 . 0 0 "[ . 1 . 2]" 1
672 1 67 HIS QB 1 67 HIS HD2 . . 3.310 2.520 2.508 2.528 . 0 0 "[ . 1 . 2]" 1
673 1 68 LEU H 1 68 LEU QB . . 3.390 2.321 2.292 2.351 . 0 0 "[ . 1 . 2]" 1
674 1 68 LEU QB 1 69 ARG H . . 3.450 2.981 2.678 3.193 . 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 50
_Distance_constraint_stats_list.Viol_count 346
_Distance_constraint_stats_list.Viol_total 231.357
_Distance_constraint_stats_list.Viol_max 0.115
_Distance_constraint_stats_list.Viol_rms 0.0222
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0116
_Distance_constraint_stats_list.Viol_average_violations_only 0.0334
_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 19 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLY 1.022 0.039 11 0 "[ . 1 . 2]"
1 24 LEU 1.363 0.069 6 0 "[ . 1 . 2]"
1 25 ALA 1.022 0.039 11 0 "[ . 1 . 2]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 LEU 1.363 0.069 6 0 "[ . 1 . 2]"
1 30 THR 0.482 0.060 5 0 "[ . 1 . 2]"
1 31 ARG 0.004 0.003 8 0 "[ . 1 . 2]"
1 32 SER 0.287 0.036 12 0 "[ . 1 . 2]"
1 33 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ALA 0.663 0.060 5 0 "[ . 1 . 2]"
1 35 ARG 0.109 0.023 14 0 "[ . 1 . 2]"
1 36 VAL 0.287 0.036 12 0 "[ . 1 . 2]"
1 37 LEU 0.010 0.006 9 0 "[ . 1 . 2]"
1 38 ILE 0.180 0.037 6 0 "[ . 1 . 2]"
1 39 PHE 0.105 0.023 14 0 "[ . 1 . 2]"
1 40 ASN 0.764 0.054 14 0 "[ . 1 . 2]"
1 41 GLU 0.740 0.064 17 0 "[ . 1 . 2]"
1 42 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 43 GLU 0.490 0.057 13 0 "[ . 1 . 2]"
1 44 GLU 3.436 0.106 16 0 "[ . 1 . 2]"
1 45 ARG 0.731 0.064 17 0 "[ . 1 . 2]"
1 46 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 LYS 0.490 0.057 13 0 "[ . 1 . 2]"
1 48 SER 2.672 0.106 16 0 "[ . 1 . 2]"
1 49 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 SER 2.661 0.115 12 0 "[ . 1 . 2]"
1 58 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 LYS 0.174 0.033 2 0 "[ . 1 . 2]"
1 60 ALA 0.623 0.057 9 0 "[ . 1 . 2]"
1 61 ILE 2.661 0.115 12 0 "[ . 1 . 2]"
1 62 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 ARG 0.174 0.033 2 0 "[ . 1 . 2]"
1 64 ARG 0.623 0.057 9 0 "[ . 1 . 2]"
1 65 TYR 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 19 HIS H 1 27 LEU O . . 2.000 1.870 1.837 1.900 . 0 0 "[ . 1 . 2]" 2
2 1 19 HIS N 1 27 LEU O . . 3.000 2.871 2.827 2.898 . 0 0 "[ . 1 . 2]" 2
3 1 24 LEU O 1 27 LEU H . . 2.000 2.060 2.038 2.069 0.069 6 0 "[ . 1 . 2]" 2
4 1 24 LEU O 1 27 LEU N . . 3.000 3.008 2.999 3.016 0.016 6 0 "[ . 1 . 2]" 2
5 1 19 HIS O 1 26 GLY H . . 2.000 1.897 1.879 1.916 . 0 0 "[ . 1 . 2]" 2
6 1 19 HIS O 1 26 GLY N . . 3.000 2.895 2.873 2.916 . 0 0 "[ . 1 . 2]" 2
7 1 22 GLY O 1 25 ALA H . . 2.000 2.029 2.024 2.039 0.039 11 0 "[ . 1 . 2]" 2
8 1 22 GLY O 1 25 ALA N . . 3.000 3.022 3.017 3.031 0.031 16 0 "[ . 1 . 2]" 2
9 1 30 THR O 1 34 ALA H . . 2.000 1.996 1.949 2.060 0.060 5 0 "[ . 1 . 2]" 2
10 1 30 THR O 1 34 ALA N . . 3.000 2.995 2.928 3.055 0.055 5 0 "[ . 1 . 2]" 2
11 1 31 ARG O 1 35 ARG H . . 2.000 1.900 1.815 2.003 0.003 8 0 "[ . 1 . 2]" 2
12 1 31 ARG O 1 35 ARG N . . 3.000 2.899 2.812 3.001 0.001 8 0 "[ . 1 . 2]" 2
13 1 32 SER O 1 36 VAL H . . 2.000 1.994 1.914 2.036 0.036 12 0 "[ . 1 . 2]" 2
14 1 32 SER O 1 36 VAL N . . 3.000 2.985 2.905 3.029 0.029 12 0 "[ . 1 . 2]" 2
15 1 33 ASP O 1 37 LEU H . . 2.000 1.807 1.785 1.834 . 0 0 "[ . 1 . 2]" 2
16 1 33 ASP O 1 37 LEU N . . 3.000 2.788 2.765 2.818 . 0 0 "[ . 1 . 2]" 2
17 1 34 ALA O 1 38 ILE H . . 2.000 1.991 1.942 2.028 0.028 6 0 "[ . 1 . 2]" 2
18 1 34 ALA O 1 38 ILE N . . 3.000 2.996 2.952 3.037 0.037 6 0 "[ . 1 . 2]" 2
19 1 35 ARG O 1 39 PHE H . . 2.000 1.982 1.915 2.023 0.023 14 0 "[ . 1 . 2]" 2
20 1 35 ARG O 1 39 PHE N . . 3.000 2.952 2.885 2.995 . 0 0 "[ . 1 . 2]" 2
21 1 36 VAL O 1 40 ASN H . . 2.000 1.844 1.820 1.877 . 0 0 "[ . 1 . 2]" 2
22 1 36 VAL O 1 40 ASN N . . 3.000 2.848 2.816 2.887 . 0 0 "[ . 1 . 2]" 2
23 1 37 LEU O 1 41 GLU H . . 2.000 1.953 1.914 2.006 0.006 9 0 "[ . 1 . 2]" 2
24 1 37 LEU O 1 41 GLU N . . 3.000 2.933 2.890 2.977 . 0 0 "[ . 1 . 2]" 2
25 1 38 ILE O 1 42 TRP H . . 2.000 1.913 1.857 1.965 . 0 0 "[ . 1 . 2]" 2
26 1 38 ILE O 1 42 TRP N . . 3.000 2.924 2.870 2.975 . 0 0 "[ . 1 . 2]" 2
27 1 39 PHE O 1 43 GLU H . . 2.000 1.879 1.821 1.976 . 0 0 "[ . 1 . 2]" 2
28 1 39 PHE O 1 43 GLU N . . 3.000 2.858 2.805 2.946 . 0 0 "[ . 1 . 2]" 2
29 1 40 ASN O 1 44 GLU H . . 2.000 2.015 1.961 2.054 0.054 14 0 "[ . 1 . 2]" 2
30 1 40 ASN O 1 44 GLU N . . 3.000 3.017 2.964 3.052 0.052 14 0 "[ . 1 . 2]" 2
31 1 41 GLU O 1 45 ARG H . . 2.000 1.988 1.831 2.060 0.060 17 0 "[ . 1 . 2]" 2
32 1 41 GLU O 1 45 ARG N . . 3.000 2.993 2.844 3.064 0.064 17 0 "[ . 1 . 2]" 2
33 1 42 TRP O 1 46 LYS H . . 2.000 1.777 1.752 1.805 . 0 0 "[ . 1 . 2]" 2
34 1 42 TRP O 1 46 LYS N . . 3.000 2.759 2.734 2.783 . 0 0 "[ . 1 . 2]" 2
35 1 43 GLU O 1 47 LYS H . . 2.000 2.001 1.911 2.057 0.057 13 0 "[ . 1 . 2]" 2
36 1 43 GLU O 1 47 LYS N . . 3.000 2.959 2.872 3.039 0.039 13 0 "[ . 1 . 2]" 2
37 1 44 GLU O 1 48 SER H . . 2.000 2.086 2.061 2.106 0.106 16 0 "[ . 1 . 2]" 2
38 1 44 GLU O 1 48 SER N . . 3.000 3.048 3.023 3.073 0.073 8 0 "[ . 1 . 2]" 2
39 1 45 ARG O 1 49 ASP H . . 2.000 1.804 1.767 1.843 . 0 0 "[ . 1 . 2]" 2
40 1 45 ARG O 1 49 ASP N . . 3.000 2.733 2.676 2.761 . 0 0 "[ . 1 . 2]" 2
41 1 57 SER O 1 61 ILE H . . 2.000 2.080 2.050 2.115 0.115 12 0 "[ . 1 . 2]" 2
42 1 57 SER O 1 61 ILE N . . 3.000 3.053 3.020 3.083 0.083 11 0 "[ . 1 . 2]" 2
43 1 58 ASP O 1 62 PHE H . . 2.000 1.871 1.830 1.948 . 0 0 "[ . 1 . 2]" 2
44 1 58 ASP O 1 62 PHE N . . 3.000 2.886 2.847 2.965 . 0 0 "[ . 1 . 2]" 2
45 1 59 LYS O 1 63 ARG H . . 2.000 1.992 1.904 2.033 0.033 2 0 "[ . 1 . 2]" 2
46 1 59 LYS O 1 63 ARG N . . 3.000 2.943 2.860 2.980 . 0 0 "[ . 1 . 2]" 2
47 1 60 ALA O 1 64 ARG H . . 2.000 2.024 1.993 2.057 0.057 9 0 "[ . 1 . 2]" 2
48 1 60 ALA O 1 64 ARG N . . 3.000 3.003 2.968 3.031 0.031 9 0 "[ . 1 . 2]" 2
49 1 61 ILE O 1 65 TYR H . . 2.000 1.851 1.828 1.881 . 0 0 "[ . 1 . 2]" 2
50 1 61 ILE O 1 65 TYR N . . 3.000 2.805 2.783 2.845 . 0 0 "[ . 1 . 2]" 2
stop_
save_