NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
514203 |
2rr9   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2rr9
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 541
_Distance_constraint_stats_list.Viol_count 1497
_Distance_constraint_stats_list.Viol_total 698.648
_Distance_constraint_stats_list.Viol_max 0.172
_Distance_constraint_stats_list.Viol_rms 0.0117
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0032
_Distance_constraint_stats_list.Viol_average_violations_only 0.0233
_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 42 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 LYS 0.532 0.038 19 0 "[ . 1 . 2]"
1 49 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 VAL 0.183 0.026 2 0 "[ . 1 . 2]"
2 8 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
2 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 44 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 46 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 47 GLY 0.143 0.051 2 0 "[ . 1 . 2]"
2 49 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
2 68 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
2 70 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
3 1 MET 0.174 0.022 16 0 "[ . 1 . 2]"
3 2 THR 0.781 0.162 16 0 "[ . 1 . 2]"
3 3 GLU 2.640 0.129 16 0 "[ . 1 . 2]"
3 4 GLU 1.714 0.041 2 0 "[ . 1 . 2]"
3 5 GLU 1.053 0.041 2 0 "[ . 1 . 2]"
3 6 GLN 1.220 0.045 15 0 "[ . 1 . 2]"
3 7 PHE 4.699 0.159 16 0 "[ . 1 . 2]"
3 8 ALA 1.209 0.058 16 0 "[ . 1 . 2]"
3 9 LEU 4.157 0.150 2 0 "[ . 1 . 2]"
3 10 ALA 1.804 0.107 20 0 "[ . 1 . 2]"
3 11 LEU 1.684 0.159 16 0 "[ . 1 . 2]"
3 12 LYS 2.597 0.115 6 0 "[ . 1 . 2]"
3 13 MET 2.844 0.115 6 0 "[ . 1 . 2]"
3 14 SER 2.082 0.085 14 0 "[ . 1 . 2]"
3 15 GLU 1.236 0.079 19 0 "[ . 1 . 2]"
3 16 GLN 1.392 0.052 6 0 "[ . 1 . 2]"
3 17 GLU 0.075 0.021 5 0 "[ . 1 . 2]"
3 18 ALA 1.680 0.051 2 0 "[ . 1 . 2]"
3 19 ARG 1.602 0.065 15 0 "[ . 1 . 2]"
3 20 GLU 1.967 0.065 15 0 "[ . 1 . 2]"
3 21 VAL 1.720 0.061 1 0 "[ . 1 . 2]"
3 22 ASN 0.793 0.031 14 0 "[ . 1 . 2]"
3 23 SER 0.439 0.056 18 0 "[ . 1 . 2]"
3 24 GLN 0.811 0.066 1 0 "[ . 1 . 2]"
3 25 GLU 0.676 0.066 1 0 "[ . 1 . 2]"
3 26 GLU 0.515 0.023 9 0 "[ . 1 . 2]"
3 27 GLU 0.336 0.023 9 0 "[ . 1 . 2]"
3 28 GLU 0.116 0.019 15 0 "[ . 1 . 2]"
3 29 GLU 0.127 0.019 19 0 "[ . 1 . 2]"
3 30 GLU 0.589 0.084 19 0 "[ . 1 . 2]"
3 31 LEU 1.663 0.061 3 0 "[ . 1 . 2]"
3 32 LEU 1.125 0.101 2 0 "[ . 1 . 2]"
3 33 ARG 2.015 0.069 16 0 "[ . 1 . 2]"
3 34 LYS 2.011 0.098 17 0 "[ . 1 . 2]"
3 35 ALA 2.335 0.098 17 0 "[ . 1 . 2]"
3 36 ILE 2.817 0.101 2 0 "[ . 1 . 2]"
3 37 ALA 0.759 0.088 16 0 "[ . 1 . 2]"
3 38 GLU 2.713 0.141 16 0 "[ . 1 . 2]"
3 39 SER 1.925 0.062 9 0 "[ . 1 . 2]"
3 40 LEU 2.523 0.059 15 0 "[ . 1 . 2]"
3 41 ASN 3.577 0.172 2 0 "[ . 1 . 2]"
3 42 SER 0.054 0.054 16 0 "[ . 1 . 2]"
3 43 CYS 0.122 0.054 16 0 "[ . 1 . 2]"
3 44 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
3 45 PRO 0.060 0.013 12 0 "[ . 1 . 2]"
3 46 SER 0.060 0.013 12 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 3 33 ARG HD3 3 36 ILE MG . . 5.290 3.895 3.748 4.065 . 0 0 "[ . 1 . 2]" 1
2 3 33 ARG HD3 3 36 ILE HB . . 3.930 3.939 3.887 3.978 0.048 11 0 "[ . 1 . 2]" 1
3 3 8 ALA MB 3 9 LEU HA . . 3.850 3.869 3.860 3.878 0.028 7 0 "[ . 1 . 2]" 1
4 3 8 ALA MB 3 10 ALA H . . 4.620 4.646 4.628 4.669 0.049 16 0 "[ . 1 . 2]" 1
5 3 36 ILE HB 3 39 SER QB . . 5.500 5.323 5.172 5.526 0.026 2 0 "[ . 1 . 2]" 1
6 3 32 LEU HG 3 36 ILE MD . . 3.610 2.831 2.242 3.711 0.101 2 0 "[ . 1 . 2]" 1
7 3 32 LEU HA 3 36 ILE MD . . 4.280 3.464 3.340 3.596 . 0 0 "[ . 1 . 2]" 1
8 3 36 ILE HA 3 36 ILE MD . . 3.750 2.866 2.782 2.950 . 0 0 "[ . 1 . 2]" 1
9 3 21 VAL HB 3 22 ASN QB . . 5.110 4.613 4.574 4.665 . 0 0 "[ . 1 . 2]" 1
10 3 22 ASN QB 3 25 GLU QB . . 5.440 4.407 4.200 4.609 . 0 0 "[ . 1 . 2]" 1
11 3 3 GLU QB 3 7 PHE QB . . 4.690 4.085 3.541 4.706 0.016 16 0 "[ . 1 . 2]" 1
12 3 26 GLU H 3 27 GLU QG . . 4.630 4.647 4.640 4.653 0.023 9 0 "[ . 1 . 2]" 1
13 3 4 GLU HG3 3 5 GLU QG . . 3.380 2.424 2.242 2.516 . 0 0 "[ . 1 . 2]" 1
14 3 4 GLU QB 3 8 ALA MB . . 4.270 4.259 4.133 4.292 0.022 17 0 "[ . 1 . 2]" 1
15 3 9 LEU QB 3 10 ALA MB . . 3.950 3.825 3.664 3.953 0.003 2 0 "[ . 1 . 2]" 1
16 3 7 PHE HA 3 10 ALA MB . . 4.010 2.817 2.723 2.971 . 0 0 "[ . 1 . 2]" 1
17 3 10 ALA MB 3 13 MET ME . . 3.580 3.367 3.145 3.587 0.007 6 0 "[ . 1 . 2]" 1
18 3 10 ALA HA 3 13 MET ME . . 3.960 2.159 2.051 2.564 . 0 0 "[ . 1 . 2]" 1
19 3 9 LEU H 3 13 MET ME . . 4.720 4.717 4.466 4.775 0.055 15 0 "[ . 1 . 2]" 1
20 3 6 GLN QB 3 10 ALA H . . 5.000 4.795 4.738 4.881 . 0 0 "[ . 1 . 2]" 1
21 3 21 VAL MG1 3 25 GLU HG3 . . 3.780 3.093 2.708 3.448 . 0 0 "[ . 1 . 2]" 1
22 3 20 GLU QG 3 21 VAL H . . 3.930 2.292 1.958 2.388 . 0 0 "[ . 1 . 2]" 1
23 3 29 GLU QG 3 33 ARG H . . 4.280 4.239 4.183 4.295 0.015 3 0 "[ . 1 . 2]" 1
24 3 19 ARG QB 3 20 GLU QG . . 4.090 4.109 4.092 4.123 0.033 1 0 "[ . 1 . 2]" 1
25 3 29 GLU QG 3 33 ARG QB . . 4.290 3.665 3.508 3.863 . 0 0 "[ . 1 . 2]" 1
26 3 17 GLU QB 3 18 ALA MB . . 3.880 3.826 3.756 3.901 0.021 5 0 "[ . 1 . 2]" 1
27 3 14 SER QB 3 18 ALA MB . . 4.850 4.756 4.262 4.872 0.022 14 0 "[ . 1 . 2]" 1
28 3 14 SER HA 3 18 ALA MB . . 4.680 4.670 4.524 4.696 0.016 18 0 "[ . 1 . 2]" 1
29 3 15 GLU HA 3 18 ALA MB . . 4.050 2.484 2.316 2.574 . 0 0 "[ . 1 . 2]" 1
30 3 18 ALA MB 3 21 VAL H . . 4.850 4.841 4.780 4.869 0.019 1 0 "[ . 1 . 2]" 1
31 3 30 GLU QG 3 34 LYS QD . . 3.870 3.223 2.030 3.940 0.070 17 0 "[ . 1 . 2]" 1
32 3 30 GLU QG 3 34 LYS H . . 4.210 4.010 3.704 4.218 0.008 14 0 "[ . 1 . 2]" 1
33 3 20 GLU QG 3 21 VAL MG1 . . 4.740 4.765 4.750 4.801 0.061 1 0 "[ . 1 . 2]" 1
34 3 17 GLU HA 3 21 VAL MG2 . . 4.060 3.564 3.291 3.709 . 0 0 "[ . 1 . 2]" 1
35 3 31 LEU MD1 3 35 ALA MB . . 2.940 2.691 2.552 2.850 . 0 0 "[ . 1 . 2]" 1
36 3 34 LYS H 3 35 ALA MB . . 4.580 4.496 4.378 4.543 . 0 0 "[ . 1 . 2]" 1
37 3 33 ARG H 3 36 ILE HB . . 5.500 5.254 5.132 5.390 . 0 0 "[ . 1 . 2]" 1
38 3 34 LYS H 3 36 ILE HB . . 5.500 5.388 5.287 5.504 0.004 3 0 "[ . 1 . 2]" 1
39 3 36 ILE MG 3 37 ALA MB . . 3.820 3.494 3.358 3.590 . 0 0 "[ . 1 . 2]" 1
40 3 37 ALA MB 3 38 GLU QB . . 4.770 3.992 3.378 4.223 . 0 0 "[ . 1 . 2]" 1
41 3 37 ALA MB 3 38 GLU QG . . 4.910 3.299 2.970 4.288 . 0 0 "[ . 1 . 2]" 1
42 3 37 ALA MB 3 41 ASN HB2 . . 4.390 4.386 4.233 4.478 0.088 16 0 "[ . 1 . 2]" 1
43 3 33 ARG HD2 3 37 ALA MB . . 4.200 2.979 2.568 3.264 . 0 0 "[ . 1 . 2]" 1
44 3 34 LYS HA 3 37 ALA MB . . 2.870 2.501 2.244 2.775 . 0 0 "[ . 1 . 2]" 1
45 3 40 LEU H 3 40 LEU MD2 . . 4.880 3.609 2.141 4.048 . 0 0 "[ . 1 . 2]" 1
46 3 32 LEU H 3 36 ILE MD . . 5.500 5.441 5.346 5.515 0.015 5 0 "[ . 1 . 2]" 1
47 3 33 ARG H 3 36 ILE MD . . 4.410 4.421 4.359 4.447 0.037 19 0 "[ . 1 . 2]" 1
48 3 31 LEU HA 3 31 LEU MD2 . . 3.620 2.167 2.064 2.221 . 0 0 "[ . 1 . 2]" 1
49 3 31 LEU H 3 31 LEU MD2 . . 4.080 4.098 4.081 4.109 0.029 18 0 "[ . 1 . 2]" 1
50 3 13 MET HA 3 16 GLN QB . . 4.290 2.706 2.348 2.931 . 0 0 "[ . 1 . 2]" 1
51 3 14 SER HA 3 16 GLN QB . . 5.500 5.249 5.150 5.330 . 0 0 "[ . 1 . 2]" 1
52 3 23 SER HA 3 24 GLN QG . . 5.500 5.355 5.175 5.510 0.010 8 0 "[ . 1 . 2]" 1
53 3 31 LEU QB 3 35 ALA MB . . 5.110 4.923 4.787 4.977 . 0 0 "[ . 1 . 2]" 1
54 3 31 LEU H 3 34 LYS QB . . 5.450 4.846 4.496 5.496 0.046 17 0 "[ . 1 . 2]" 1
55 3 33 ARG H 3 34 LYS QB . . 5.500 4.798 4.603 5.205 . 0 0 "[ . 1 . 2]" 1
56 3 31 LEU MD2 3 34 LYS QB . . 4.290 3.054 2.208 4.313 0.023 17 0 "[ . 1 . 2]" 1
57 3 12 LYS QB 3 14 SER QB . . 5.500 5.539 5.518 5.585 0.085 14 0 "[ . 1 . 2]" 1
58 3 18 ALA MB 3 21 VAL HB . . 4.380 4.314 4.216 4.390 0.010 15 0 "[ . 1 . 2]" 1
59 3 18 ALA MB 3 19 ARG QB . . 4.170 3.939 3.600 4.182 0.012 3 0 "[ . 1 . 2]" 1
60 3 33 ARG QB 3 34 LYS QG . . 3.970 3.750 3.384 4.018 0.048 17 0 "[ . 1 . 2]" 1
61 3 30 GLU HA 3 33 ARG QB . . 4.570 2.521 2.285 2.727 . 0 0 "[ . 1 . 2]" 1
62 3 33 ARG QG 3 36 ILE MG . . 5.350 4.822 4.508 5.354 0.004 19 0 "[ . 1 . 2]" 1
63 3 33 ARG HA 3 33 ARG QG . . 3.820 2.715 2.555 3.261 . 0 0 "[ . 1 . 2]" 1
64 3 14 SER QB 3 15 GLU QG . . 4.920 3.789 3.126 4.929 0.009 19 0 "[ . 1 . 2]" 1
65 3 39 SER QB 3 40 LEU HA . . 4.220 4.230 3.951 4.269 0.049 8 0 "[ . 1 . 2]" 1
66 3 12 LYS QD 3 13 MET HA . . 3.600 3.125 2.935 3.291 . 0 0 "[ . 1 . 2]" 1
67 3 5 GLU QB 3 6 GLN QB . . 4.360 4.222 4.156 4.282 . 0 0 "[ . 1 . 2]" 1
68 3 20 GLU QB 3 22 ASN H . . 5.500 5.380 5.320 5.415 . 0 0 "[ . 1 . 2]" 1
69 3 20 GLU QB 3 23 SER H . . 5.500 4.782 4.671 4.847 . 0 0 "[ . 1 . 2]" 1
70 3 30 GLU QB 3 33 ARG H . . 5.500 5.143 5.029 5.269 . 0 0 "[ . 1 . 2]" 1
71 3 30 GLU QB 3 34 LYS H . . 5.500 5.049 4.859 5.235 . 0 0 "[ . 1 . 2]" 1
72 3 6 GLN HA 3 9 LEU QB . . 3.710 2.331 2.188 2.524 . 0 0 "[ . 1 . 2]" 1
73 3 33 ARG HD2 3 34 LYS HA . . 4.980 3.417 3.107 4.027 . 0 0 "[ . 1 . 2]" 1
74 3 33 ARG HD3 3 34 LYS HA . . 5.500 4.457 3.972 5.548 0.048 6 0 "[ . 1 . 2]" 1
75 3 12 LYS HA 3 12 LYS QE . . 5.010 4.435 4.323 5.041 0.031 20 0 "[ . 1 . 2]" 1
76 3 34 LYS HA 3 34 LYS QE . . 5.430 4.488 2.260 5.029 . 0 0 "[ . 1 . 2]" 1
77 3 4 GLU HG3 3 5 GLU HA . . 3.570 3.588 3.585 3.598 0.028 17 0 "[ . 1 . 2]" 1
78 3 3 GLU QB 3 4 GLU HA . . 4.420 4.129 3.684 4.436 0.016 18 0 "[ . 1 . 2]" 1
79 3 4 GLU HA 3 7 PHE QB . . 5.090 2.496 2.293 2.844 . 0 0 "[ . 1 . 2]" 1
80 3 4 GLU HA 3 7 PHE H . . 4.590 3.697 3.553 3.848 . 0 0 "[ . 1 . 2]" 1
81 3 16 GLN HA 3 19 ARG QB . . 3.630 2.645 2.420 2.859 . 0 0 "[ . 1 . 2]" 1
82 3 37 ALA MB 3 38 GLU HA . . 4.030 3.936 3.713 4.004 . 0 0 "[ . 1 . 2]" 1
83 3 38 GLU HA 3 38 GLU QG . . 3.470 2.596 2.202 3.374 . 0 0 "[ . 1 . 2]" 1
84 3 7 PHE QB 3 8 ALA MB . . 4.220 3.823 3.703 3.885 . 0 0 "[ . 1 . 2]" 1
85 3 36 ILE HB 3 36 ILE MD . . 3.290 2.392 2.357 2.473 . 0 0 "[ . 1 . 2]" 1
86 3 1 MET ME 3 1 MET QG . . 3.220 2.337 2.207 2.418 . 0 0 "[ . 1 . 2]" 1
87 3 13 MET ME 3 13 MET QG . . 3.460 2.326 2.298 2.377 . 0 0 "[ . 1 . 2]" 1
88 3 2 THR MG 3 6 GLN QB . . 4.710 3.669 3.404 3.904 . 0 0 "[ . 1 . 2]" 1
89 3 2 THR MG 3 5 GLU QB . . 3.900 2.180 2.075 2.292 . 0 0 "[ . 1 . 2]" 1
90 3 2 THR MG 3 6 GLN QG . . 4.090 2.346 2.133 2.728 . 0 0 "[ . 1 . 2]" 1
91 3 4 GLU H 3 5 GLU QG . . 4.810 4.588 4.440 4.701 . 0 0 "[ . 1 . 2]" 1
92 3 8 ALA HA 3 11 LEU MD1 . . 4.820 3.466 2.300 4.139 . 0 0 "[ . 1 . 2]" 1
93 3 8 ALA HA 3 11 LEU MD2 . . 4.820 3.031 2.473 4.184 . 0 0 "[ . 1 . 2]" 1
94 3 8 ALA H 3 11 LEU MD2 . . 5.500 4.329 3.993 5.017 . 0 0 "[ . 1 . 2]" 1
95 3 12 LYS QG 3 16 GLN QG . . 4.460 3.524 3.218 4.493 0.033 6 0 "[ . 1 . 2]" 1
96 3 1 MET ME 3 3 GLU HA . . 4.080 2.986 2.611 3.401 . 0 0 "[ . 1 . 2]" 1
97 3 9 LEU HA 3 13 MET ME . . 4.390 3.460 3.134 3.721 . 0 0 "[ . 1 . 2]" 1
98 3 16 GLN HA 3 16 GLN QG . . 4.010 2.413 2.358 2.517 . 0 0 "[ . 1 . 2]" 1
99 3 22 ASN QB 3 23 SER HA . . 4.860 4.043 3.966 4.146 . 0 0 "[ . 1 . 2]" 1
100 3 14 SER HA 3 17 GLU QB . . 4.250 2.694 2.489 3.019 . 0 0 "[ . 1 . 2]" 1
101 3 12 LYS HA 3 12 LYS QG . . 3.850 2.568 2.429 3.550 . 0 0 "[ . 1 . 2]" 1
102 3 20 GLU QG 3 21 VAL MG2 . . 4.000 2.555 2.519 2.586 . 0 0 "[ . 1 . 2]" 1
103 3 19 ARG H 3 20 GLU H . . 3.320 2.743 2.637 2.788 . 0 0 "[ . 1 . 2]" 1
104 3 19 ARG H 3 20 GLU QG . . 4.020 4.058 4.046 4.085 0.065 15 0 "[ . 1 . 2]" 1
105 3 19 ARG H 3 22 ASN QB . . 5.020 5.027 5.019 5.037 0.017 14 0 "[ . 1 . 2]" 1
106 3 41 ASN HB2 3 42 SER H . . 4.330 2.906 2.380 3.298 . 0 0 "[ . 1 . 2]" 1
107 3 40 LEU H 3 43 CYS QB . . 5.220 5.109 4.875 5.252 0.032 1 0 "[ . 1 . 2]" 1
108 3 32 LEU HA 3 35 ALA H . . 4.040 3.602 3.406 3.815 . 0 0 "[ . 1 . 2]" 1
109 3 35 ALA H 3 36 ILE MD . . 4.290 4.235 4.111 4.313 0.023 13 0 "[ . 1 . 2]" 1
110 3 23 SER QB 3 24 GLN H . . 3.440 2.659 2.510 3.496 0.056 18 0 "[ . 1 . 2]" 1
111 3 22 ASN QB 3 24 GLN H . . 5.100 4.999 4.949 5.049 . 0 0 "[ . 1 . 2]" 1
112 3 20 GLU HA 3 23 SER H . . 3.660 3.214 3.099 3.279 . 0 0 "[ . 1 . 2]" 1
113 3 23 SER H 3 23 SER QB . . 2.970 2.433 2.235 2.582 . 0 0 "[ . 1 . 2]" 1
114 3 22 ASN QB 3 23 SER H . . 3.220 2.748 2.678 2.821 . 0 0 "[ . 1 . 2]" 1
115 3 19 ARG QB 3 23 SER H . . 5.490 5.091 4.787 5.382 . 0 0 "[ . 1 . 2]" 1
116 3 10 ALA MB 3 14 SER H . . 5.120 4.764 4.696 4.815 . 0 0 "[ . 1 . 2]" 1
117 3 11 LEU QB 3 14 SER H . . 5.500 4.943 4.883 5.040 . 0 0 "[ . 1 . 2]" 1
118 3 21 VAL H 3 21 VAL MG1 . . 3.770 3.772 3.737 3.789 0.019 3 0 "[ . 1 . 2]" 1
119 3 11 LEU H 3 11 LEU HG . . 4.080 3.292 1.859 4.042 . 0 0 "[ . 1 . 2]" 1
120 3 33 ARG HD2 3 34 LYS H . . 5.310 3.656 3.339 4.332 . 0 0 "[ . 1 . 2]" 1
121 3 33 ARG HD3 3 34 LYS H . . 5.500 4.521 4.197 5.083 . 0 0 "[ . 1 . 2]" 1
122 3 22 ASN HA 3 25 GLU H . . 3.830 3.567 3.443 3.703 . 0 0 "[ . 1 . 2]" 1
123 3 22 ASN H 3 22 ASN QB . . 2.950 2.265 2.246 2.285 . 0 0 "[ . 1 . 2]" 1
124 3 10 ALA H 3 12 LYS H . . 4.810 4.242 4.160 4.370 . 0 0 "[ . 1 . 2]" 1
125 3 21 VAL H 3 22 ASN QB . . 4.850 4.636 4.576 4.673 . 0 0 "[ . 1 . 2]" 1
126 3 10 ALA H 3 13 MET ME . . 3.970 3.455 3.193 3.555 . 0 0 "[ . 1 . 2]" 1
127 3 6 GLN HA 3 10 ALA H . . 4.430 4.083 4.020 4.152 . 0 0 "[ . 1 . 2]" 1
128 3 10 ALA H 3 12 LYS QE . . 5.500 5.527 5.478 5.607 0.107 20 0 "[ . 1 . 2]" 1
129 3 12 LYS H 3 12 LYS QE . . 4.920 4.183 4.105 4.669 . 0 0 "[ . 1 . 2]" 1
130 3 12 LYS H 3 13 MET ME . . 5.070 4.760 4.241 4.876 . 0 0 "[ . 1 . 2]" 1
131 3 12 LYS H 3 15 GLU QB . . 5.500 5.066 4.564 5.502 0.002 2 0 "[ . 1 . 2]" 1
132 3 12 LYS H 3 12 LYS QB . . 2.900 2.107 1.963 2.138 . 0 0 "[ . 1 . 2]" 1
133 3 12 LYS H 3 12 LYS QG . . 4.090 3.855 2.938 3.990 . 0 0 "[ . 1 . 2]" 1
134 3 10 ALA HA 3 13 MET H . . 4.050 3.755 3.640 3.909 . 0 0 "[ . 1 . 2]" 1
135 3 13 MET H 3 14 SER QB . . 4.920 4.397 4.271 4.672 . 0 0 "[ . 1 . 2]" 1
136 3 12 LYS H 3 14 SER H . . 4.670 4.137 3.964 4.234 . 0 0 "[ . 1 . 2]" 1
137 3 15 GLU H 3 15 GLU QG . . 3.710 2.671 2.471 3.789 0.079 19 0 "[ . 1 . 2]" 1
138 3 16 GLN HA 3 18 ALA H . . 4.590 4.611 4.598 4.627 0.037 6 0 "[ . 1 . 2]" 1
139 3 18 ALA MB 3 22 ASN H . . 4.680 4.630 4.555 4.666 . 0 0 "[ . 1 . 2]" 1
140 3 22 ASN QB 3 25 GLU H . . 5.220 5.104 5.052 5.193 . 0 0 "[ . 1 . 2]" 1
141 3 24 GLN QG 3 25 GLU H . . 3.590 3.059 2.407 3.656 0.066 1 0 "[ . 1 . 2]" 1
142 3 21 VAL MG1 3 25 GLU H . . 4.140 4.100 3.915 4.145 0.005 14 0 "[ . 1 . 2]" 1
143 3 33 ARG H 3 33 ARG QB . . 3.520 2.174 2.137 2.221 . 0 0 "[ . 1 . 2]" 1
144 3 31 LEU MD2 3 34 LYS H . . 4.690 4.543 3.945 4.688 . 0 0 "[ . 1 . 2]" 1
145 3 34 LYS H 3 36 ILE MD . . 5.300 5.304 5.284 5.314 0.014 1 0 "[ . 1 . 2]" 1
146 3 32 LEU HA 3 36 ILE H . . 4.410 4.110 4.028 4.186 . 0 0 "[ . 1 . 2]" 1
147 3 36 ILE H 3 36 ILE HB . . 3.320 2.318 2.289 2.359 . 0 0 "[ . 1 . 2]" 1
148 3 36 ILE H 3 37 ALA H . . 3.610 2.871 2.847 2.906 . 0 0 "[ . 1 . 2]" 1
149 3 33 ARG HD2 3 37 ALA H . . 4.660 4.017 3.292 4.358 . 0 0 "[ . 1 . 2]" 1
150 3 36 ILE HB 3 37 ALA H . . 3.420 2.797 2.737 2.844 . 0 0 "[ . 1 . 2]" 1
151 3 37 ALA H 3 37 ALA MB . . 2.840 2.194 2.172 2.232 . 0 0 "[ . 1 . 2]" 1
152 3 36 ILE MG 3 38 GLU H . . 5.130 4.840 4.761 4.993 . 0 0 "[ . 1 . 2]" 1
153 3 37 ALA MB 3 38 GLU H . . 3.140 2.481 2.327 2.590 . 0 0 "[ . 1 . 2]" 1
154 3 37 ALA MB 3 39 SER H . . 5.110 4.476 4.388 4.568 . 0 0 "[ . 1 . 2]" 1
155 3 39 SER H 3 40 LEU HG . . 5.500 4.611 4.100 5.362 . 0 0 "[ . 1 . 2]" 1
156 3 40 LEU HG 3 41 ASN H . . 4.670 3.801 2.326 4.417 . 0 0 "[ . 1 . 2]" 1
157 3 45 PRO QB 3 46 SER H . . 4.510 2.952 2.258 4.041 . 0 0 "[ . 1 . 2]" 1
158 3 6 GLN HE21 3 9 LEU QB . . 4.840 3.831 2.949 4.841 0.001 16 0 "[ . 1 . 2]" 1
159 3 4 GLU HG2 3 5 GLU H . . 3.280 2.513 2.473 2.559 . 0 0 "[ . 1 . 2]" 1
160 3 21 VAL HB 3 22 ASN H . . 2.780 2.660 2.623 2.720 . 0 0 "[ . 1 . 2]" 1
161 3 25 GLU QB 3 26 GLU H . . 3.020 2.595 2.501 2.702 . 0 0 "[ . 1 . 2]" 1
162 3 37 ALA MB 3 41 ASN HD21 . . 5.360 3.024 2.720 3.189 . 0 0 "[ . 1 . 2]" 1
163 3 40 LEU QB 3 41 ASN HD21 . . 4.700 3.916 2.869 4.758 0.058 2 0 "[ . 1 . 2]" 1
164 3 22 ASN QB 3 22 ASN HD22 . . 3.410 3.376 3.363 3.382 . 0 0 "[ . 1 . 2]" 1
165 3 21 VAL HB 3 22 ASN HD22 . . 4.620 4.627 4.611 4.639 0.019 1 0 "[ . 1 . 2]" 1
166 3 37 ALA HA 3 41 ASN HD22 . . 5.090 4.143 3.442 4.431 . 0 0 "[ . 1 . 2]" 1
167 3 38 GLU HA 3 41 ASN HD22 . . 5.500 4.649 3.344 5.087 . 0 0 "[ . 1 . 2]" 1
168 3 40 LEU QB 3 41 ASN HD22 . . 5.210 4.588 3.889 5.257 0.047 9 0 "[ . 1 . 2]" 1
169 3 37 ALA MB 3 41 ASN HD22 . . 4.480 3.136 1.851 3.641 . 0 0 "[ . 1 . 2]" 1
170 3 24 GLN QB 3 24 GLN HE22 . . 4.210 3.900 3.486 4.212 0.002 11 0 "[ . 1 . 2]" 1
171 3 6 GLN HA 3 6 GLN HE22 . . 4.070 3.548 3.372 3.820 . 0 0 "[ . 1 . 2]" 1
172 3 13 MET QG 3 16 GLN H . . 5.500 5.263 5.151 5.446 . 0 0 "[ . 1 . 2]" 1
173 3 12 LYS QG 3 13 MET H . . 4.310 3.951 2.002 4.236 . 0 0 "[ . 1 . 2]" 1
174 3 12 LYS QE 3 13 MET H . . 5.110 3.038 2.958 3.201 . 0 0 "[ . 1 . 2]" 1
175 3 12 LYS QE 3 14 SER H . . 5.500 5.506 5.321 5.525 0.025 15 0 "[ . 1 . 2]" 1
176 3 16 GLN H 3 18 ALA H . . 4.290 4.288 4.210 4.301 0.011 3 0 "[ . 1 . 2]" 1
177 3 7 PHE QB 3 9 LEU H . . 4.580 4.550 4.347 4.609 0.029 19 0 "[ . 1 . 2]" 1
178 3 9 LEU H 3 12 LYS QE . . 5.350 5.271 5.124 5.437 0.087 20 0 "[ . 1 . 2]" 1
179 3 32 LEU H 3 34 LYS QE . . 5.500 5.362 5.106 5.536 0.036 3 0 "[ . 1 . 2]" 1
180 3 21 VAL HB 3 22 ASN HD21 . . 4.060 3.537 3.516 3.566 . 0 0 "[ . 1 . 2]" 1
181 3 22 ASN QB 3 22 ASN HD21 . . 3.230 2.347 2.321 2.365 . 0 0 "[ . 1 . 2]" 1
182 3 31 LEU H 3 34 LYS QE . . 4.750 3.822 3.614 4.670 . 0 0 "[ . 1 . 2]" 1
183 3 9 LEU H 3 12 LYS H . . 4.990 4.663 4.575 4.752 . 0 0 "[ . 1 . 2]" 1
184 3 24 GLN QB 3 24 GLN HE21 . . 4.210 3.357 2.539 3.991 . 0 0 "[ . 1 . 2]" 1
185 3 26 GLU H 3 26 GLU HA . . 2.870 2.879 2.872 2.884 0.014 12 0 "[ . 1 . 2]" 1
186 3 42 SER H 3 42 SER QB . . 3.640 2.786 2.540 3.307 . 0 0 "[ . 1 . 2]" 1
187 3 40 LEU H 3 40 LEU QB . . 3.590 2.543 2.355 2.997 . 0 0 "[ . 1 . 2]" 1
188 3 36 ILE MG 3 40 LEU H . . 4.580 4.530 4.316 4.605 0.025 4 0 "[ . 1 . 2]" 1
189 3 34 LYS QD 3 35 ALA H . . 4.800 4.775 4.227 4.871 0.071 3 0 "[ . 1 . 2]" 1
190 3 31 LEU MD1 3 35 ALA H . . 3.980 3.772 3.641 3.913 . 0 0 "[ . 1 . 2]" 1
191 3 12 LYS H 3 15 GLU H . . 5.500 4.652 4.558 4.766 . 0 0 "[ . 1 . 2]" 1
192 3 3 GLU H 3 6 GLN QG . . 5.430 5.130 4.922 5.266 . 0 0 "[ . 1 . 2]" 1
193 3 3 GLU H 3 3 GLU QG . . 4.150 3.014 1.966 4.160 0.010 7 0 "[ . 1 . 2]" 1
194 3 3 GLU H 3 4 GLU HG2 . . 4.580 3.657 3.531 3.835 . 0 0 "[ . 1 . 2]" 1
195 3 31 LEU H 3 31 LEU QB . . 3.490 2.188 2.154 2.235 . 0 0 "[ . 1 . 2]" 1
196 3 24 GLN H 3 25 GLU H . . 3.080 2.750 2.689 2.883 . 0 0 "[ . 1 . 2]" 1
197 3 7 PHE H 3 8 ALA H . . 3.220 2.999 2.920 3.082 . 0 0 "[ . 1 . 2]" 1
198 3 27 GLU H 3 27 GLU QG . . 2.840 2.459 2.415 2.533 . 0 0 "[ . 1 . 2]" 1
199 3 7 PHE H 3 9 LEU QB . . 4.910 4.612 4.486 4.706 . 0 0 "[ . 1 . 2]" 1
200 3 2 THR MG 3 7 PHE H . . 5.250 5.098 4.895 5.285 0.035 16 0 "[ . 1 . 2]" 1
201 3 14 SER HA 3 16 GLN H . . 4.820 4.671 4.585 4.770 . 0 0 "[ . 1 . 2]" 1
202 3 21 VAL H 3 22 ASN HD21 . . 4.640 4.504 4.441 4.539 . 0 0 "[ . 1 . 2]" 1
203 3 1 MET ME 3 2 THR H . . 3.480 2.959 2.377 3.320 . 0 0 "[ . 1 . 2]" 1
204 3 4 GLU QB 3 8 ALA H . . 5.330 4.666 4.586 4.749 . 0 0 "[ . 1 . 2]" 1
205 3 6 GLN QB 3 8 ALA H . . 5.500 4.971 4.848 5.042 . 0 0 "[ . 1 . 2]" 1
206 3 7 PHE QB 3 8 ALA H . . 3.230 2.336 2.200 2.414 . 0 0 "[ . 1 . 2]" 1
207 3 9 LEU H 3 11 LEU MD1 . . 5.500 5.267 5.107 5.417 . 0 0 "[ . 1 . 2]" 1
208 3 10 ALA H 3 13 MET QG . . 5.500 5.174 4.377 5.404 . 0 0 "[ . 1 . 2]" 1
209 3 9 LEU H 3 11 LEU H . . 4.520 4.219 3.964 4.352 . 0 0 "[ . 1 . 2]" 1
210 3 8 ALA HA 3 11 LEU H . . 3.760 3.669 3.425 3.778 0.018 16 0 "[ . 1 . 2]" 1
211 3 12 LYS H 3 13 MET QG . . 5.010 4.626 4.221 4.766 . 0 0 "[ . 1 . 2]" 1
212 3 13 MET H 3 13 MET QG . . 3.570 2.251 2.189 2.312 . 0 0 "[ . 1 . 2]" 1
213 3 14 SER QB 3 15 GLU H . . 4.350 2.677 2.374 3.282 . 0 0 "[ . 1 . 2]" 1
214 3 15 GLU H 3 15 GLU QB . . 3.020 2.348 2.133 2.561 . 0 0 "[ . 1 . 2]" 1
215 3 17 GLU QG 3 18 ALA H . . 4.770 4.249 4.169 4.322 . 0 0 "[ . 1 . 2]" 1
216 3 18 ALA H 3 20 GLU QG . . 5.200 4.572 4.485 4.658 . 0 0 "[ . 1 . 2]" 1
217 3 18 ALA H 3 21 VAL MG2 . . 4.700 4.722 4.710 4.732 0.032 20 0 "[ . 1 . 2]" 1
218 3 14 SER HA 3 18 ALA H . . 4.210 4.060 3.960 4.167 . 0 0 "[ . 1 . 2]" 1
219 3 19 ARG H 3 21 VAL MG2 . . 5.390 5.263 5.186 5.349 . 0 0 "[ . 1 . 2]" 1
220 3 21 VAL MG2 3 24 GLN H . . 5.460 5.158 5.012 5.275 . 0 0 "[ . 1 . 2]" 1
221 3 21 VAL MG1 3 24 GLN H . . 4.900 4.823 4.556 4.912 0.012 8 0 "[ . 1 . 2]" 1
222 3 25 GLU H 3 25 GLU QB . . 2.850 2.383 2.294 2.548 . 0 0 "[ . 1 . 2]" 1
223 3 20 GLU H 3 20 GLU QB . . 3.570 2.583 2.478 2.634 . 0 0 "[ . 1 . 2]" 1
224 3 18 ALA MB 3 20 GLU H . . 5.430 4.751 4.697 4.789 . 0 0 "[ . 1 . 2]" 1
225 3 32 LEU H 3 35 ALA MB . . 5.500 4.708 4.594 4.846 . 0 0 "[ . 1 . 2]" 1
226 3 31 LEU MD1 3 33 ARG H . . 5.070 4.889 4.788 5.038 . 0 0 "[ . 1 . 2]" 1
227 3 33 ARG HD2 3 35 ALA H . . 5.460 5.514 5.495 5.529 0.069 16 0 "[ . 1 . 2]" 1
228 3 34 LYS QE 3 35 ALA H . . 5.500 4.788 4.275 5.512 0.012 16 0 "[ . 1 . 2]" 1
229 3 37 ALA H 3 38 GLU QB . . 4.730 4.743 4.734 4.754 0.024 14 0 "[ . 1 . 2]" 1
230 3 36 ILE H 3 38 GLU H . . 4.590 4.399 4.298 4.554 . 0 0 "[ . 1 . 2]" 1
231 3 38 GLU H 3 38 GLU QG . . 3.360 2.495 2.367 2.584 . 0 0 "[ . 1 . 2]" 1
232 3 36 ILE MG 3 39 SER H . . 4.730 4.748 4.699 4.785 0.055 16 0 "[ . 1 . 2]" 1
233 3 41 ASN H 3 41 ASN HB2 . . 3.160 2.234 2.133 2.426 . 0 0 "[ . 1 . 2]" 1
234 3 40 LEU QB 3 41 ASN H . . 3.800 2.874 2.220 3.779 . 0 0 "[ . 1 . 2]" 1
235 3 6 GLN HA 3 6 GLN HE21 . . 4.160 2.560 1.913 3.327 . 0 0 "[ . 1 . 2]" 1
236 3 4 GLU H 3 4 GLU HG2 . . 3.060 2.257 2.209 2.320 . 0 0 "[ . 1 . 2]" 1
237 3 37 ALA HA 3 41 ASN HD21 . . 4.900 3.511 3.129 4.617 . 0 0 "[ . 1 . 2]" 1
238 3 38 GLU HA 3 41 ASN HD21 . . 5.050 3.156 1.798 3.531 . 0 0 "[ . 1 . 2]" 1
239 3 41 ASN HB2 3 41 ASN HD22 . . 3.590 3.501 3.252 3.573 . 0 0 "[ . 1 . 2]" 1
240 3 21 VAL MG2 3 24 GLN HE22 . . 5.430 4.259 3.406 5.047 . 0 0 "[ . 1 . 2]" 1
241 3 16 GLN HE22 3 16 GLN QG . . 3.470 3.461 3.449 3.472 0.002 16 0 "[ . 1 . 2]" 1
242 3 3 GLU H 3 7 PHE H . . 5.500 5.601 5.570 5.629 0.129 19 0 "[ . 1 . 2]" 1
243 3 5 GLU H 3 7 PHE QB . . 5.080 4.665 4.487 5.058 . 0 0 "[ . 1 . 2]" 1
244 3 6 GLN H 3 7 PHE QB . . 4.810 4.394 4.239 4.815 0.005 16 0 "[ . 1 . 2]" 1
245 3 15 GLU H 3 18 ALA MB . . 4.740 4.697 4.623 4.745 0.005 11 0 "[ . 1 . 2]" 1
246 3 16 GLN H 3 16 GLN QG . . 3.220 2.385 2.318 2.456 . 0 0 "[ . 1 . 2]" 1
247 3 20 GLU H 3 22 ASN HD21 . . 5.500 5.516 5.511 5.525 0.025 8 0 "[ . 1 . 2]" 1
248 3 21 VAL MG2 3 24 GLN HE21 . . 5.430 3.878 2.961 5.430 0.000 4 0 "[ . 1 . 2]" 1
249 3 19 ARG H 3 22 ASN HD21 . . 5.500 4.665 4.644 4.718 . 0 0 "[ . 1 . 2]" 1
250 3 18 ALA H 3 19 ARG H . . 3.400 2.847 2.799 2.891 . 0 0 "[ . 1 . 2]" 1
251 3 18 ALA MB 3 19 ARG H . . 3.250 2.573 2.518 2.629 . 0 0 "[ . 1 . 2]" 1
252 3 19 ARG H 3 19 ARG QB . . 2.860 2.222 2.049 2.285 . 0 0 "[ . 1 . 2]" 1
253 3 18 ALA HA 3 19 ARG H . . 3.560 3.573 3.564 3.583 0.023 13 0 "[ . 1 . 2]" 1
254 3 41 ASN H 3 42 SER H . . 4.000 2.751 2.499 3.121 . 0 0 "[ . 1 . 2]" 1
255 3 38 GLU H 3 40 LEU H . . 4.680 4.074 3.885 4.487 . 0 0 "[ . 1 . 2]" 1
256 3 40 LEU H 3 41 ASN HA . . 5.020 5.033 4.976 5.061 0.041 8 0 "[ . 1 . 2]" 1
257 3 40 LEU H 3 41 ASN HB2 . . 4.860 4.220 4.054 4.366 . 0 0 "[ . 1 . 2]" 1
258 3 40 LEU H 3 40 LEU HG . . 3.370 2.539 1.983 2.833 . 0 0 "[ . 1 . 2]" 1
259 3 40 LEU H 3 40 LEU MD1 . . 4.880 3.330 2.963 4.127 . 0 0 "[ . 1 . 2]" 1
260 3 34 LYS QB 3 35 ALA H . . 3.360 2.553 2.186 3.458 0.098 17 0 "[ . 1 . 2]" 1
261 3 35 ALA H 3 35 ALA MB . . 3.090 2.282 2.253 2.307 . 0 0 "[ . 1 . 2]" 1
262 3 22 ASN HA 3 24 GLN H . . 4.640 4.602 4.454 4.658 0.018 10 0 "[ . 1 . 2]" 1
263 3 24 GLN H 3 24 GLN QG . . 3.530 2.208 2.084 2.296 . 0 0 "[ . 1 . 2]" 1
264 3 23 SER H 3 24 GLN H . . 3.300 2.936 2.861 2.988 . 0 0 "[ . 1 . 2]" 1
265 3 21 VAL MG2 3 23 SER H . . 5.500 5.511 5.446 5.531 0.031 5 0 "[ . 1 . 2]" 1
266 3 21 VAL MG1 3 23 SER H . . 5.080 5.068 5.001 5.084 0.004 9 0 "[ . 1 . 2]" 1
267 3 13 MET H 3 14 SER H . . 3.580 2.718 2.609 2.807 . 0 0 "[ . 1 . 2]" 1
268 3 14 SER H 3 15 GLU H . . 3.610 2.821 2.768 2.993 . 0 0 "[ . 1 . 2]" 1
269 3 14 SER H 3 14 SER QB . . 3.750 2.139 2.009 2.419 . 0 0 "[ . 1 . 2]" 1
270 3 13 MET QG 3 14 SER H . . 4.320 3.784 2.390 4.160 . 0 0 "[ . 1 . 2]" 1
271 3 13 MET QB 3 14 SER H . . 4.190 2.816 2.529 3.642 . 0 0 "[ . 1 . 2]" 1
272 3 13 MET ME 3 14 SER H . . 5.340 4.453 4.309 4.627 . 0 0 "[ . 1 . 2]" 1
273 3 14 SER H 3 15 GLU QB . . 5.500 4.791 4.475 5.066 . 0 0 "[ . 1 . 2]" 1
274 3 13 MET H 3 15 GLU H . . 4.530 4.221 4.083 4.511 . 0 0 "[ . 1 . 2]" 1
275 3 11 LEU H 3 12 LYS H . . 3.540 2.857 2.758 3.034 . 0 0 "[ . 1 . 2]" 1
276 3 12 LYS H 3 13 MET H . . 3.530 2.900 2.773 2.949 . 0 0 "[ . 1 . 2]" 1
277 3 3 GLU H 3 3 GLU QB . . 3.730 2.610 2.295 2.995 . 0 0 "[ . 1 . 2]" 1
278 3 2 THR MG 3 3 GLU H . . 4.150 3.931 3.662 4.079 . 0 0 "[ . 1 . 2]" 1
279 3 2 THR H 3 3 GLU HA . . 4.930 4.809 4.613 5.059 0.129 16 0 "[ . 1 . 2]" 1
280 3 2 THR H 3 2 THR MG . . 3.120 2.461 2.279 3.282 0.162 16 0 "[ . 1 . 2]" 1
281 3 5 GLU H 3 7 PHE H . . 4.390 4.133 4.048 4.241 . 0 0 "[ . 1 . 2]" 1
282 3 17 GLU H 3 18 ALA H . . 3.470 2.916 2.824 2.963 . 0 0 "[ . 1 . 2]" 1
283 3 17 GLU H 3 17 GLU QG . . 2.800 2.458 2.384 2.565 . 0 0 "[ . 1 . 2]" 1
284 3 16 GLN QB 3 17 GLU H . . 2.710 2.445 2.323 2.488 . 0 0 "[ . 1 . 2]" 1
285 3 17 GLU H 3 17 GLU QB . . 2.870 2.348 2.305 2.386 . 0 0 "[ . 1 . 2]" 1
286 3 16 GLN H 3 17 GLU H . . 3.280 2.854 2.800 2.904 . 0 0 "[ . 1 . 2]" 1
287 3 9 LEU H 3 10 ALA H . . 3.230 2.673 2.564 2.788 . 0 0 "[ . 1 . 2]" 1
288 3 7 PHE H 3 9 LEU H . . 4.270 4.110 4.011 4.238 . 0 0 "[ . 1 . 2]" 1
289 3 8 ALA HA 3 9 LEU H . . 3.570 3.552 3.489 3.586 0.016 15 0 "[ . 1 . 2]" 1
290 3 9 LEU H 3 9 LEU QB . . 2.960 2.084 1.884 2.179 . 0 0 "[ . 1 . 2]" 1
291 3 8 ALA MB 3 9 LEU H . . 3.060 2.566 2.431 2.633 . 0 0 "[ . 1 . 2]" 1
292 3 9 LEU H 3 10 ALA MB . . 4.400 4.312 4.218 4.411 0.011 20 0 "[ . 1 . 2]" 1
293 3 43 CYS H 3 43 CYS QB . . 3.910 2.451 2.203 2.673 . 0 0 "[ . 1 . 2]" 1
294 3 10 ALA MB 3 11 LEU H . . 3.180 2.441 2.311 2.556 . 0 0 "[ . 1 . 2]" 1
295 3 11 LEU H 3 11 LEU QB . . 3.470 2.455 2.187 2.960 . 0 0 "[ . 1 . 2]" 1
296 3 43 CYS QB 3 44 ARG H . . 4.270 3.329 2.272 4.057 . 0 0 "[ . 1 . 2]" 1
297 3 34 LYS H 3 34 LYS QE . . 4.760 3.693 2.451 4.094 . 0 0 "[ . 1 . 2]" 1
298 3 7 PHE H 3 7 PHE QD . . 4.170 4.131 3.320 4.186 0.016 5 0 "[ . 1 . 2]" 1
299 3 7 PHE H 3 7 PHE QB . . 3.030 2.197 2.094 2.539 . 0 0 "[ . 1 . 2]" 1
300 3 6 GLN QB 3 7 PHE H . . 3.380 2.473 2.398 2.524 . 0 0 "[ . 1 . 2]" 1
301 3 26 GLU QB 3 27 GLU H . . 3.850 2.692 2.554 3.648 . 0 0 "[ . 1 . 2]" 1
302 3 7 PHE H 3 8 ALA MB . . 4.530 4.488 4.447 4.532 0.002 2 0 "[ . 1 . 2]" 1
303 3 7 PHE H 3 10 ALA MB . . 4.980 4.843 4.771 4.917 . 0 0 "[ . 1 . 2]" 1
304 3 3 GLU H 3 5 GLU H . . 4.190 3.983 3.788 4.109 . 0 0 "[ . 1 . 2]" 1
305 3 4 GLU H 3 5 GLU H . . 3.580 2.837 2.748 2.956 . 0 0 "[ . 1 . 2]" 1
306 3 7 PHE QD 3 8 ALA H . . 4.130 3.455 2.962 4.188 0.058 16 0 "[ . 1 . 2]" 1
307 3 13 MET HA 3 16 GLN H . . 3.900 3.443 3.114 3.573 . 0 0 "[ . 1 . 2]" 1
308 3 21 VAL H 3 21 VAL MG2 . . 2.940 2.318 2.280 2.365 . 0 0 "[ . 1 . 2]" 1
309 3 1 MET QG 3 2 THR H . . 3.930 3.112 1.852 3.947 0.017 16 0 "[ . 1 . 2]" 1
310 3 2 THR H 3 6 GLN QG . . 4.320 3.745 3.525 4.353 0.033 16 0 "[ . 1 . 2]" 1
311 3 3 GLU H 3 4 GLU H . . 4.780 2.212 2.151 2.448 . 0 0 "[ . 1 . 2]" 1
312 3 8 ALA H 3 8 ALA MB . . 2.770 2.185 2.159 2.207 . 0 0 "[ . 1 . 2]" 1
313 3 8 ALA H 3 10 ALA MB . . 5.200 5.039 4.951 5.120 . 0 0 "[ . 1 . 2]" 1
314 3 8 ALA H 3 11 LEU MD1 . . 5.500 4.657 3.973 5.057 . 0 0 "[ . 1 . 2]" 1
315 3 7 PHE QD 3 9 LEU H . . 5.500 5.507 5.275 5.571 0.071 16 0 "[ . 1 . 2]" 1
316 3 9 LEU QB 3 10 ALA H . . 3.440 2.600 2.420 2.686 . 0 0 "[ . 1 . 2]" 1
317 3 10 ALA H 3 10 ALA MB . . 3.070 2.223 2.193 2.261 . 0 0 "[ . 1 . 2]" 1
318 3 7 PHE QB 3 10 ALA H . . 5.110 5.032 4.772 5.106 . 0 0 "[ . 1 . 2]" 1
319 3 7 PHE QD 3 10 ALA H . . 5.190 5.166 4.763 5.247 0.057 7 0 "[ . 1 . 2]" 1
320 3 10 ALA H 3 13 MET H . . 5.210 4.866 4.813 4.970 . 0 0 "[ . 1 . 2]" 1
321 3 7 PHE H 3 10 ALA H . . 4.780 4.781 4.720 4.814 0.034 19 0 "[ . 1 . 2]" 1
322 3 11 LEU H 3 13 MET H . . 4.700 4.519 4.428 4.628 . 0 0 "[ . 1 . 2]" 1
323 3 7 PHE QD 3 11 LEU H . . 5.120 4.665 3.805 5.279 0.159 16 0 "[ . 1 . 2]" 1
324 3 7 PHE QB 3 11 LEU H . . 5.500 5.382 4.482 5.526 0.026 20 0 "[ . 1 . 2]" 1
325 3 11 LEU QB 3 12 LYS H . . 3.570 2.533 2.438 2.661 . 0 0 "[ . 1 . 2]" 1
326 3 13 MET H 3 13 MET QB . . 3.680 2.429 2.378 2.680 . 0 0 "[ . 1 . 2]" 1
327 3 10 ALA MB 3 13 MET H . . 5.350 4.905 4.822 5.062 . 0 0 "[ . 1 . 2]" 1
328 3 11 LEU QB 3 13 MET H . . 5.500 4.917 4.821 5.052 . 0 0 "[ . 1 . 2]" 1
329 3 13 MET QG 3 15 GLU H . . 5.500 5.429 4.819 5.576 0.076 11 0 "[ . 1 . 2]" 1
330 3 17 GLU QB 3 18 ALA H . . 3.300 2.534 2.441 2.658 . 0 0 "[ . 1 . 2]" 1
331 3 18 ALA H 3 18 ALA MB . . 3.000 2.193 2.174 2.216 . 0 0 "[ . 1 . 2]" 1
332 3 21 VAL MG2 3 22 ASN H . . 4.100 4.036 4.013 4.068 . 0 0 "[ . 1 . 2]" 1
333 3 21 VAL MG1 3 22 ASN H . . 3.510 3.237 3.211 3.278 . 0 0 "[ . 1 . 2]" 1
334 3 22 ASN HD21 3 23 SER H . . 5.150 4.674 4.618 4.735 . 0 0 "[ . 1 . 2]" 1
335 3 31 LEU MD1 3 32 LEU H . . 3.260 2.917 2.812 3.211 . 0 0 "[ . 1 . 2]" 1
336 3 32 LEU H 3 33 ARG H . . 3.460 2.922 2.861 2.980 . 0 0 "[ . 1 . 2]" 1
337 3 34 LYS H 3 34 LYS QG . . 3.570 2.626 2.219 3.071 . 0 0 "[ . 1 . 2]" 1
338 3 35 ALA H 3 36 ILE H . . 3.390 2.900 2.768 3.015 . 0 0 "[ . 1 . 2]" 1
339 3 36 ILE H 3 36 ILE MG . . 3.850 3.743 3.724 3.776 . 0 0 "[ . 1 . 2]" 1
340 3 35 ALA MB 3 36 ILE H . . 3.580 2.507 2.418 2.558 . 0 0 "[ . 1 . 2]" 1
341 3 37 ALA H 3 38 GLU H . . 3.390 2.813 2.777 2.903 . 0 0 "[ . 1 . 2]" 1
342 3 36 ILE MG 3 37 ALA H . . 3.390 2.881 2.830 2.973 . 0 0 "[ . 1 . 2]" 1
343 3 38 GLU H 3 39 SER H . . 3.470 2.625 2.540 2.747 . 0 0 "[ . 1 . 2]" 1
344 3 39 SER H 3 40 LEU H . . 3.890 2.701 2.620 2.899 . 0 0 "[ . 1 . 2]" 1
345 3 39 SER H 3 41 ASN HD21 . . 5.420 5.267 4.522 5.430 0.010 15 0 "[ . 1 . 2]" 1
346 3 39 SER H 3 39 SER QB . . 3.480 2.302 2.154 2.523 . 0 0 "[ . 1 . 2]" 1
347 3 38 GLU QG 3 39 SER H . . 4.610 3.968 2.281 4.397 . 0 0 "[ . 1 . 2]" 1
348 3 40 LEU H 3 41 ASN H . . 3.520 2.329 2.239 2.375 . 0 0 "[ . 1 . 2]" 1
349 3 6 GLN HE21 3 7 PHE H . . 5.210 5.238 5.214 5.255 0.045 15 0 "[ . 1 . 2]" 1
350 3 6 GLN QB 3 6 GLN HE21 . . 4.090 2.300 1.998 2.797 . 0 0 "[ . 1 . 2]" 1
351 3 3 GLU QB 3 4 GLU H . . 3.580 2.948 2.288 3.600 0.020 9 0 "[ . 1 . 2]" 1
352 3 4 GLU H 3 4 GLU QB . . 3.730 2.466 2.417 2.527 . 0 0 "[ . 1 . 2]" 1
353 3 4 GLU QB 3 5 GLU H . . 3.420 3.449 3.436 3.461 0.041 2 0 "[ . 1 . 2]" 1
354 3 28 GLU H 3 28 GLU HA . . 2.880 2.882 2.865 2.899 0.019 15 0 "[ . 1 . 2]" 1
355 3 41 ASN HA 3 41 ASN HD21 . . 3.990 3.740 3.523 4.162 0.172 2 0 "[ . 1 . 2]" 1
356 3 18 ALA HA 3 22 ASN HD22 . . 4.490 4.300 4.131 4.401 . 0 0 "[ . 1 . 2]" 1
357 3 18 ALA MB 3 22 ASN HD22 . . 4.480 3.635 3.529 3.719 . 0 0 "[ . 1 . 2]" 1
358 3 21 VAL MG1 3 22 ASN HD22 . . 4.870 4.247 4.153 4.340 . 0 0 "[ . 1 . 2]" 1
359 3 22 ASN HA 3 22 ASN HD21 . . 3.780 3.631 3.580 3.699 . 0 0 "[ . 1 . 2]" 1
360 3 24 GLN HE22 3 24 GLN QG . . 3.690 3.325 3.259 3.414 . 0 0 "[ . 1 . 2]" 1
361 3 6 GLN HE22 3 6 GLN QG . . 3.560 3.486 3.463 3.500 . 0 0 "[ . 1 . 2]" 1
362 3 2 THR MG 3 4 GLU H . . 4.620 4.586 4.409 4.640 0.020 16 0 "[ . 1 . 2]" 1
363 3 3 GLU HA 3 4 GLU H . . 3.560 3.580 3.570 3.587 0.027 11 0 "[ . 1 . 2]" 1
364 3 2 THR HA 3 4 GLU H . . 4.750 4.106 3.934 4.285 . 0 0 "[ . 1 . 2]" 1
365 3 2 THR HA 3 5 GLU H . . 4.950 4.905 4.186 4.970 0.020 8 0 "[ . 1 . 2]" 1
366 3 5 GLU H 3 6 GLN QG . . 4.910 4.543 4.412 4.701 . 0 0 "[ . 1 . 2]" 1
367 3 2 THR MG 3 5 GLU H . . 4.120 3.358 3.262 3.516 . 0 0 "[ . 1 . 2]" 1
368 3 2 THR MG 3 6 GLN H . . 3.980 2.808 2.612 2.988 . 0 0 "[ . 1 . 2]" 1
369 3 6 GLN H 3 7 PHE H . . 4.210 2.763 2.639 2.870 . 0 0 "[ . 1 . 2]" 1
370 3 5 GLU H 3 6 GLN H . . 4.880 2.720 2.659 2.775 . 0 0 "[ . 1 . 2]" 1
371 3 6 GLN QB 3 6 GLN HE22 . . 4.010 3.562 3.463 3.635 . 0 0 "[ . 1 . 2]" 1
372 3 8 ALA H 3 10 ALA H . . 4.520 4.432 4.404 4.533 0.013 16 0 "[ . 1 . 2]" 1
373 3 13 MET H 3 16 GLN H . . 5.150 4.852 4.726 4.903 . 0 0 "[ . 1 . 2]" 1
374 3 16 GLN H 3 16 GLN QB . . 2.840 2.443 2.419 2.533 . 0 0 "[ . 1 . 2]" 1
375 3 21 VAL H 3 22 ASN HA . . 5.490 5.455 5.404 5.494 0.004 19 0 "[ . 1 . 2]" 1
376 3 22 ASN H 3 22 ASN HD22 . . 4.320 3.877 3.844 3.918 . 0 0 "[ . 1 . 2]" 1
377 3 18 ALA MB 3 22 ASN HD21 . . 4.330 3.250 3.141 3.343 . 0 0 "[ . 1 . 2]" 1
378 3 21 VAL MG1 3 22 ASN HD21 . . 4.800 3.895 3.791 3.962 . 0 0 "[ . 1 . 2]" 1
379 3 16 GLN QB 3 16 GLN HE22 . . 4.400 3.350 3.296 3.403 . 0 0 "[ . 1 . 2]" 1
380 3 18 ALA HA 3 22 ASN HD21 . . 4.280 3.380 3.225 3.469 . 0 0 "[ . 1 . 2]" 1
381 3 22 ASN H 3 22 ASN HD21 . . 4.150 2.362 2.316 2.414 . 0 0 "[ . 1 . 2]" 1
382 3 29 GLU H 3 29 GLU QB . . 2.810 2.244 2.232 2.270 . 0 0 "[ . 1 . 2]" 1
383 3 29 GLU QB 3 30 GLU H . . 3.080 2.570 2.448 2.743 . 0 0 "[ . 1 . 2]" 1
384 3 37 ALA H 3 39 SER H . . 4.610 4.161 4.043 4.239 . 0 0 "[ . 1 . 2]" 1
385 3 39 SER H 3 41 ASN H . . 4.920 4.151 4.009 4.353 . 0 0 "[ . 1 . 2]" 1
386 3 38 GLU QG 3 41 ASN HD21 . . 4.980 4.575 4.411 4.914 . 0 0 "[ . 1 . 2]" 1
387 3 38 GLU H 3 41 ASN HD21 . . 5.170 4.286 3.201 4.566 . 0 0 "[ . 1 . 2]" 1
388 3 38 GLU QG 3 41 ASN HD22 . . 5.500 5.544 5.516 5.641 0.141 16 0 "[ . 1 . 2]" 1
389 3 42 SER HA 3 43 CYS H . . 3.270 2.635 2.159 3.324 0.054 16 0 "[ . 1 . 2]" 1
390 3 7 PHE HA 3 10 ALA H . . 3.740 3.522 3.292 3.692 . 0 0 "[ . 1 . 2]" 1
391 3 12 LYS QB 3 13 MET H . . 3.100 2.596 2.471 3.176 0.076 20 0 "[ . 1 . 2]" 1
392 3 11 LEU HA 3 14 SER H . . 4.020 3.637 3.538 3.739 . 0 0 "[ . 1 . 2]" 1
393 3 11 LEU QB 3 15 GLU H . . 4.760 4.746 4.643 4.785 0.025 11 0 "[ . 1 . 2]" 1
394 3 21 VAL H 3 21 VAL HB . . 2.750 2.404 2.368 2.441 . 0 0 "[ . 1 . 2]" 1
395 3 27 GLU QB 3 28 GLU H . . 2.940 2.705 2.631 2.836 . 0 0 "[ . 1 . 2]" 1
396 3 20 GLU HA 3 22 ASN H . . 4.580 4.537 4.456 4.588 0.008 13 0 "[ . 1 . 2]" 1
397 3 33 ARG H 3 33 ARG QG . . 4.060 3.955 3.879 4.041 . 0 0 "[ . 1 . 2]" 1
398 3 26 GLU H 3 26 GLU QG . . 2.850 2.470 2.316 2.546 . 0 0 "[ . 1 . 2]" 1
399 3 30 GLU H 3 34 LYS QE . . 5.500 5.323 5.079 5.584 0.084 19 0 "[ . 1 . 2]" 1
400 3 31 LEU QB 3 32 LEU H . . 3.070 2.458 2.422 2.581 . 0 0 "[ . 1 . 2]" 1
401 3 24 GLN H 3 24 GLN QB . . 3.140 2.677 2.524 2.852 . 0 0 "[ . 1 . 2]" 1
402 3 33 ARG H 3 36 ILE H . . 5.300 4.932 4.886 4.994 . 0 0 "[ . 1 . 2]" 1
403 3 6 GLN QG 3 7 PHE H . . 4.120 4.139 4.125 4.164 0.044 17 0 "[ . 1 . 2]" 1
404 3 35 ALA H 3 38 GLU QB . . 4.960 4.946 4.870 5.050 0.090 2 0 "[ . 1 . 2]" 1
405 3 38 GLU QB 3 41 ASN H . . 5.290 4.718 4.645 4.813 . 0 0 "[ . 1 . 2]" 1
406 3 38 GLU QG 3 41 ASN H . . 5.500 5.024 4.739 5.374 . 0 0 "[ . 1 . 2]" 1
407 3 38 GLU HA 3 41 ASN H . . 3.800 2.980 2.925 3.102 . 0 0 "[ . 1 . 2]" 1
408 3 20 GLU QB 3 21 VAL H . . 3.810 3.594 3.566 3.629 . 0 0 "[ . 1 . 2]" 1
409 3 28 GLU H 3 28 GLU QG . . 4.010 3.344 2.311 4.015 0.005 3 0 "[ . 1 . 2]" 1
410 3 30 GLU H 3 30 GLU QB . . 2.990 2.222 2.179 2.290 . 0 0 "[ . 1 . 2]" 1
411 3 19 ARG QB 3 20 GLU H . . 3.240 2.493 2.358 2.623 . 0 0 "[ . 1 . 2]" 1
412 3 38 GLU H 3 41 ASN HB2 . . 4.550 4.555 4.458 4.589 0.039 16 0 "[ . 1 . 2]" 1
413 3 35 ALA H 3 37 ALA H . . 4.610 4.290 4.160 4.418 . 0 0 "[ . 1 . 2]" 1
414 3 12 LYS QD 3 15 GLU H . . 5.500 5.262 5.101 5.514 0.014 20 0 "[ . 1 . 2]" 1
415 3 31 LEU MD2 3 35 ALA MB . . 3.130 3.076 2.778 3.135 0.005 3 0 "[ . 1 . 2]" 1
416 3 35 ALA MB 3 36 ILE MD . . 2.840 2.709 2.585 2.777 . 0 0 "[ . 1 . 2]" 1
417 3 12 LYS QB 3 13 MET ME . . 4.160 4.184 4.169 4.275 0.115 6 0 "[ . 1 . 2]" 1
418 3 9 LEU QB 3 13 MET ME . . 3.830 2.271 1.982 3.432 . 0 0 "[ . 1 . 2]" 1
419 3 5 GLU HA 3 8 ALA MB . . 4.700 2.761 2.651 2.867 . 0 0 "[ . 1 . 2]" 1
420 3 31 LEU MD1 3 36 ILE MD . . 4.940 4.959 4.939 4.969 0.029 8 0 "[ . 1 . 2]" 1
421 3 33 ARG QG 3 37 ALA MB . . 4.530 4.257 3.686 4.545 0.015 17 0 "[ . 1 . 2]" 1
422 3 33 ARG HA 3 36 ILE MG . . 4.210 4.036 3.924 4.216 0.006 18 0 "[ . 1 . 2]" 1
423 3 36 ILE MD 3 37 ALA MB . . 5.370 5.375 5.348 5.388 0.018 16 0 "[ . 1 . 2]" 1
424 3 33 ARG HA 3 36 ILE MD . . 4.190 3.395 3.287 3.578 . 0 0 "[ . 1 . 2]" 1
425 3 31 LEU MD2 3 34 LYS QD . . 4.090 3.787 2.398 4.144 0.054 3 0 "[ . 1 . 2]" 1
426 3 1 MET ME 3 2 THR MG . . 4.290 4.223 3.824 4.312 0.022 16 0 "[ . 1 . 2]" 1
427 3 1 MET ME 3 2 THR HA . . 4.000 3.833 2.838 4.017 0.017 2 0 "[ . 1 . 2]" 1
428 3 12 LYS QE 3 13 MET ME . . 4.000 3.366 2.283 3.645 . 0 0 "[ . 1 . 2]" 1
429 3 30 GLU QG 3 33 ARG QB . . 5.430 3.690 3.246 3.936 . 0 0 "[ . 1 . 2]" 1
430 3 29 GLU QB 3 33 ARG QB . . 5.160 5.096 4.939 5.179 0.019 19 0 "[ . 1 . 2]" 1
431 3 21 VAL MG1 3 25 GLU HG2 . . 3.780 3.130 2.957 3.808 0.028 3 0 "[ . 1 . 2]" 1
432 3 21 VAL MG1 3 24 GLN QG . . 4.330 3.794 3.404 4.266 . 0 0 "[ . 1 . 2]" 1
433 3 33 ARG HA 3 35 ALA MB . . 5.130 5.037 4.943 5.104 . 0 0 "[ . 1 . 2]" 1
434 3 9 LEU H 3 11 LEU MD2 . . 5.500 5.182 5.041 5.465 . 0 0 "[ . 1 . 2]" 1
435 3 39 SER QB 3 40 LEU MD2 . . 5.400 4.188 3.155 4.453 . 0 0 "[ . 1 . 2]" 1
436 3 39 SER QB 3 40 LEU MD1 . . 5.400 4.492 3.829 5.456 0.056 20 0 "[ . 1 . 2]" 1
437 3 31 LEU MD2 3 35 ALA H . . 3.820 3.521 3.228 3.675 . 0 0 "[ . 1 . 2]" 1
438 3 42 SER H 3 43 CYS H . . 4.710 2.981 1.813 3.758 . 0 0 "[ . 1 . 2]" 1
439 3 31 LEU MD2 3 32 LEU H . . 4.190 4.218 4.205 4.251 0.061 3 0 "[ . 1 . 2]" 1
440 3 36 ILE H 3 36 ILE MD . . 3.870 2.209 2.148 2.251 . 0 0 "[ . 1 . 2]" 1
441 3 36 ILE MD 3 37 ALA H . . 4.440 4.308 4.269 4.336 . 0 0 "[ . 1 . 2]" 1
442 3 39 SER H 3 41 ASN HB2 . . 5.010 5.047 5.006 5.072 0.062 9 0 "[ . 1 . 2]" 1
443 3 40 LEU H 3 42 SER H . . 4.380 4.082 3.853 4.350 . 0 0 "[ . 1 . 2]" 1
444 3 6 GLN HE21 3 10 ALA MB . . 4.980 4.904 4.684 4.990 0.010 11 0 "[ . 1 . 2]" 1
445 3 8 ALA H 3 9 LEU H . . 4.100 2.815 2.758 2.896 . 0 0 "[ . 1 . 2]" 1
446 3 6 GLN H 3 9 LEU QD . . 4.200 4.113 3.890 4.222 0.022 4 0 "[ . 1 . 2]" 1
447 3 6 GLN HA 3 9 LEU QD . . 4.390 2.800 2.211 3.370 . 0 0 "[ . 1 . 2]" 1
448 3 6 GLN HE22 3 9 LEU QD . . 4.850 4.100 2.825 4.873 0.023 20 0 "[ . 1 . 2]" 1
449 3 7 PHE HA 3 11 LEU QD . . 3.840 3.399 3.217 3.763 . 0 0 "[ . 1 . 2]" 1
450 3 8 ALA H 3 11 LEU QD . . 4.370 3.893 3.811 4.064 . 0 0 "[ . 1 . 2]" 1
451 3 8 ALA HA 3 11 LEU QD . . 4.120 2.491 2.282 2.655 . 0 0 "[ . 1 . 2]" 1
452 3 8 ALA MB 3 11 LEU QD . . 5.440 3.639 3.388 3.781 . 0 0 "[ . 1 . 2]" 1
453 3 9 LEU H 3 9 LEU QD . . 3.220 3.105 2.745 3.370 0.150 2 0 "[ . 1 . 2]" 1
454 3 9 LEU H 3 11 LEU QD . . 4.600 4.648 4.622 4.691 0.091 16 0 "[ . 1 . 2]" 1
455 3 9 LEU QD 3 12 LYS QB . . 4.090 3.235 3.041 3.675 . 0 0 "[ . 1 . 2]" 1
456 3 9 LEU QD 3 13 MET H . . 4.080 4.094 3.888 4.156 0.076 6 0 "[ . 1 . 2]" 1
457 3 9 LEU QD 3 13 MET ME . . 2.680 2.412 2.138 2.638 . 0 0 "[ . 1 . 2]" 1
458 3 10 ALA H 3 11 LEU QD . . 4.360 3.974 3.846 4.197 . 0 0 "[ . 1 . 2]" 1
459 3 10 ALA MB 3 11 LEU QD . . 3.550 2.593 2.454 2.717 . 0 0 "[ . 1 . 2]" 1
460 3 11 LEU H 3 11 LEU QD . . 3.500 2.208 2.122 2.320 . 0 0 "[ . 1 . 2]" 1
461 3 11 LEU QD 3 12 LYS H . . 4.270 3.871 3.796 3.911 . 0 0 "[ . 1 . 2]" 1
462 3 11 LEU QD 3 12 LYS QB . . 4.790 4.702 4.554 4.804 0.014 6 0 "[ . 1 . 2]" 1
463 3 11 LEU QD 3 13 MET H . . 5.440 5.433 5.344 5.473 0.033 6 0 "[ . 1 . 2]" 1
464 3 11 LEU QD 3 13 MET ME . . 5.440 5.438 5.345 5.473 0.033 16 0 "[ . 1 . 2]" 1
465 3 11 LEU QD 3 14 SER H . . 5.440 4.991 4.846 5.143 . 0 0 "[ . 1 . 2]" 1
466 3 11 LEU QD 3 14 SER QB . . 4.710 3.835 3.679 4.059 . 0 0 "[ . 1 . 2]" 1
467 3 12 LYS QB 3 16 GLN QE . . 4.940 4.668 4.538 4.945 0.005 20 0 "[ . 1 . 2]" 1
468 3 12 LYS QG 3 16 GLN QE . . 5.040 4.166 3.947 4.304 . 0 0 "[ . 1 . 2]" 1
469 3 12 LYS QD 3 16 GLN QE . . 4.590 2.444 2.270 2.637 . 0 0 "[ . 1 . 2]" 1
470 3 13 MET HA 3 16 GLN QE . . 4.550 1.916 1.807 1.992 . 0 0 "[ . 1 . 2]" 1
471 3 13 MET ME 3 16 GLN QE . . 5.340 4.988 4.241 5.193 . 0 0 "[ . 1 . 2]" 1
472 3 14 SER H 3 16 GLN QE . . 5.130 5.172 5.164 5.182 0.052 6 0 "[ . 1 . 2]" 1
473 3 16 GLN H 3 16 GLN QE . . 5.300 3.668 3.559 3.924 . 0 0 "[ . 1 . 2]" 1
474 3 21 VAL MG1 3 25 GLU QG . . 3.310 2.739 2.579 2.975 . 0 0 "[ . 1 . 2]" 1
475 3 21 VAL MG2 3 24 GLN QE . . 4.660 3.547 2.837 4.543 . 0 0 "[ . 1 . 2]" 1
476 3 22 ASN QB 3 25 GLU QG . . 5.340 5.183 4.862 5.371 0.031 14 0 "[ . 1 . 2]" 1
477 3 24 GLN QB 3 24 GLN QE . . 3.660 3.140 2.486 3.645 . 0 0 "[ . 1 . 2]" 1
478 3 25 GLU HA 3 25 GLU QG . . 3.740 2.742 2.407 2.854 . 0 0 "[ . 1 . 2]" 1
479 3 32 LEU H 3 32 LEU QB . . 3.310 2.215 2.077 2.273 . 0 0 "[ . 1 . 2]" 1
480 3 32 LEU HA 3 32 LEU QD . . 3.650 2.274 1.979 3.103 . 0 0 "[ . 1 . 2]" 1
481 3 32 LEU QB 3 33 ARG H . . 3.340 2.519 2.430 2.625 . 0 0 "[ . 1 . 2]" 1
482 3 32 LEU QB 3 36 ILE MD . . 4.560 3.867 3.126 4.100 . 0 0 "[ . 1 . 2]" 1
483 3 32 LEU QD 3 33 ARG H . . 5.330 3.647 3.003 4.079 . 0 0 "[ . 1 . 2]" 1
484 3 36 ILE MG 3 40 LEU QD . . 3.110 2.372 2.106 2.802 . 0 0 "[ . 1 . 2]" 1
485 3 37 ALA H 3 40 LEU QD . . 4.790 3.962 3.771 4.197 . 0 0 "[ . 1 . 2]" 1
486 3 37 ALA MB 3 40 LEU QD . . 4.670 3.429 3.002 3.556 . 0 0 "[ . 1 . 2]" 1
487 3 38 GLU H 3 40 LEU QD . . 4.560 4.606 4.560 4.619 0.059 15 0 "[ . 1 . 2]" 1
488 3 39 SER H 3 40 LEU QD . . 4.920 4.357 3.923 4.555 . 0 0 "[ . 1 . 2]" 1
489 3 39 SER QB 3 40 LEU QD . . 4.650 3.717 3.136 4.224 . 0 0 "[ . 1 . 2]" 1
490 3 40 LEU H 3 40 LEU QD . . 4.100 2.893 2.134 3.116 . 0 0 "[ . 1 . 2]" 1
491 3 40 LEU HA 3 40 LEU QD . . 4.230 2.785 2.352 3.470 . 0 0 "[ . 1 . 2]" 1
492 3 40 LEU QD 3 41 ASN H . . 4.140 3.580 2.653 3.965 . 0 0 "[ . 1 . 2]" 1
493 3 45 PRO QG 3 46 SER H . . 4.680 4.333 3.843 4.692 0.012 10 0 "[ . 1 . 2]" 1
494 3 45 PRO QD 3 46 SER H . . 4.960 4.849 4.151 4.973 0.013 12 0 "[ . 1 . 2]" 1
495 1 49 GLN HG3 3 36 ILE MD . . 5.300 4.333 4.080 4.561 . 0 0 "[ . 1 . 2]" 1
496 1 68 HIS HB3 3 35 ALA MB . . 3.400 3.366 3.353 3.379 . 0 0 "[ . 1 . 2]" 1
497 1 47 GLY H 3 36 ILE MG . . 4.700 4.551 4.416 4.657 . 0 0 "[ . 1 . 2]" 1
498 1 48 LYS H 3 36 ILE MD . . 5.500 5.527 5.517 5.538 0.038 19 0 "[ . 1 . 2]" 1
499 1 47 GLY HA2 3 36 ILE MG . . 3.700 2.440 2.294 2.584 . 0 0 "[ . 1 . 2]" 1
500 1 68 HIS HB2 3 35 ALA MB . . 4.000 3.921 3.820 3.998 . 0 0 "[ . 1 . 2]" 1
501 1 44 ILE MG 3 36 ILE HB . . 4.700 4.404 4.355 4.425 . 0 0 "[ . 1 . 2]" 1
502 1 44 ILE MG 3 35 ALA MB . . 3.700 3.546 3.531 3.565 . 0 0 "[ . 1 . 2]" 1
503 1 70 VAL MG1 3 32 LEU HA . . 3.800 3.001 2.684 3.404 . 0 0 "[ . 1 . 2]" 1
504 1 70 VAL HB 3 32 LEU HA . . 5.300 4.912 4.630 5.312 0.012 1 0 "[ . 1 . 2]" 1
505 1 70 VAL HB 3 35 ALA MB . . 4.500 4.451 4.362 4.501 0.001 7 0 "[ . 1 . 2]" 1
506 1 70 VAL HB 3 31 LEU MD1 . . 4.300 4.267 4.157 4.326 0.026 2 0 "[ . 1 . 2]" 1
507 1 42 ARG HD2 3 32 LEU QD . . 3.800 2.914 2.273 3.552 . 0 0 "[ . 1 . 2]" 1
508 1 42 ARG HD3 3 32 LEU QD . . 4.500 2.482 2.156 3.164 . 0 0 "[ . 1 . 2]" 1
509 1 70 VAL HB 3 32 LEU QD . . 4.800 3.286 2.939 3.965 . 0 0 "[ . 1 . 2]" 1
510 2 70 VAL MG1 3 7 PHE QB . . 5.500 3.085 2.488 3.981 . 0 0 "[ . 1 . 2]" 1
511 2 68 HIS HB2 3 10 ALA MB . . 3.900 3.306 2.931 3.634 . 0 0 "[ . 1 . 2]" 1
512 2 47 GLY HA3 3 18 ALA MB . . 5.100 4.881 4.138 5.151 0.051 2 0 "[ . 1 . 2]" 1
513 2 44 ILE HB 3 14 SER QB . . 5.200 4.167 3.840 4.739 . 0 0 "[ . 1 . 2]" 1
514 2 8 LEU MD2 3 6 GLN HA . . 4.100 3.561 3.356 3.867 . 0 0 "[ . 1 . 2]" 1
515 2 47 GLY HA2 3 15 GLU HA . . 5.500 5.015 4.504 5.382 . 0 0 "[ . 1 . 2]" 1
516 2 47 GLY HA3 3 15 GLU HA . . 5.500 4.249 3.647 4.671 . 0 0 "[ . 1 . 2]" 1
517 2 47 GLY HA2 3 15 GLU H . . 5.200 4.472 4.098 4.959 . 0 0 "[ . 1 . 2]" 1
518 2 47 GLY HA3 3 15 GLU H . . 5.500 4.691 4.255 5.515 0.015 14 0 "[ . 1 . 2]" 1
519 2 8 LEU HB3 3 6 GLN HE21 . . 4.900 2.766 2.078 3.765 . 0 0 "[ . 1 . 2]" 1
520 2 8 LEU HA 3 6 GLN HE21 . . 4.700 3.327 2.430 4.173 . 0 0 "[ . 1 . 2]" 1
521 2 9 THR HA 3 6 GLN HE22 . . 5.000 4.560 3.974 4.991 . 0 0 "[ . 1 . 2]" 1
522 2 70 VAL MG2 3 10 ALA MB . . 3.300 2.200 1.959 2.625 . 0 0 "[ . 1 . 2]" 1
523 2 70 VAL MG2 3 7 PHE QB . . 4.300 3.770 3.489 3.874 . 0 0 "[ . 1 . 2]" 1
524 2 70 VAL MG2 3 11 LEU MD2 . . 4.800 3.781 2.569 4.455 . 0 0 "[ . 1 . 2]" 1
525 2 70 VAL MG2 3 11 LEU MD1 . . 4.800 3.428 2.804 4.450 . 0 0 "[ . 1 . 2]" 1
526 2 8 LEU MD2 3 6 GLN HE21 . . 4.000 2.692 2.181 3.462 . 0 0 "[ . 1 . 2]" 1
527 2 8 LEU MD2 3 6 GLN HE22 . . 3.900 3.707 3.106 3.766 . 0 0 "[ . 1 . 2]" 1
528 2 70 VAL MG2 3 7 PHE HA . . 3.600 2.594 2.230 3.088 . 0 0 "[ . 1 . 2]" 1
529 2 70 VAL MG2 3 7 PHE QD . . 3.800 2.225 2.120 3.029 . 0 0 "[ . 1 . 2]" 1
530 2 46 ALA MB 3 18 ALA MB . . 3.100 2.194 2.100 2.334 . 0 0 "[ . 1 . 2]" 1
531 2 44 ILE MG 3 11 LEU HA . . 4.000 2.787 2.532 3.077 . 0 0 "[ . 1 . 2]" 1
532 2 44 ILE MG 3 14 SER HA . . 5.000 4.585 4.476 4.665 . 0 0 "[ . 1 . 2]" 1
533 2 44 ILE MG 3 14 SER QB . . 5.400 2.621 2.428 2.770 . 0 0 "[ . 1 . 2]" 1
534 2 46 ALA MB 3 18 ALA H . . 5.400 4.282 3.986 4.642 . 0 0 "[ . 1 . 2]" 1
535 2 70 VAL MG1 3 7 PHE QD . . 3.400 2.330 2.133 3.100 . 0 0 "[ . 1 . 2]" 1
536 2 44 ILE MG 3 11 LEU QD . . 3.500 2.416 2.204 2.727 . 0 0 "[ . 1 . 2]" 1
537 2 47 GLY H 3 11 LEU QD . . 5.300 5.116 4.980 5.291 . 0 0 "[ . 1 . 2]" 1
538 2 47 GLY HA2 3 11 LEU QD . . 4.800 3.804 3.487 4.212 . 0 0 "[ . 1 . 2]" 1
539 2 49 GLN HB2 3 11 LEU QD . . 5.400 4.638 3.949 4.973 . 0 0 "[ . 1 . 2]" 1
540 2 68 HIS HB2 3 11 LEU QD . . 4.900 4.457 4.300 4.673 . 0 0 "[ . 1 . 2]" 1
541 2 70 VAL MG2 3 11 LEU QD . . 4.200 2.764 2.553 2.966 . 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 33
_Distance_constraint_stats_list.Viol_count 432
_Distance_constraint_stats_list.Viol_total 217.806
_Distance_constraint_stats_list.Viol_max 0.120
_Distance_constraint_stats_list.Viol_rms 0.0191
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0165
_Distance_constraint_stats_list.Viol_average_violations_only 0.0252
_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
3 3 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
3 4 GLU 0.059 0.022 3 0 "[ . 1 . 2]"
3 5 GLU 0.192 0.022 8 0 "[ . 1 . 2]"
3 6 GLN 0.415 0.060 2 0 "[ . 1 . 2]"
3 7 PHE 1.031 0.120 20 0 "[ . 1 . 2]"
3 8 ALA 0.086 0.022 3 0 "[ . 1 . 2]"
3 9 LEU 0.194 0.022 8 0 "[ . 1 . 2]"
3 10 ALA 1.107 0.077 20 0 "[ . 1 . 2]"
3 11 LEU 1.136 0.120 20 0 "[ . 1 . 2]"
3 12 LYS 0.199 0.029 2 0 "[ . 1 . 2]"
3 13 MET 0.212 0.033 19 0 "[ . 1 . 2]"
3 14 SER 1.434 0.077 20 0 "[ . 1 . 2]"
3 15 GLU 0.679 0.047 13 0 "[ . 1 . 2]"
3 16 GLN 0.624 0.041 14 0 "[ . 1 . 2]"
3 17 GLU 0.671 0.045 1 0 "[ . 1 . 2]"
3 18 ALA 1.158 0.066 16 0 "[ . 1 . 2]"
3 19 ARG 0.874 0.047 13 0 "[ . 1 . 2]"
3 20 GLU 0.533 0.041 14 0 "[ . 1 . 2]"
3 21 VAL 1.004 0.045 1 0 "[ . 1 . 2]"
3 22 ASN 0.901 0.040 11 0 "[ . 1 . 2]"
3 23 SER 0.301 0.041 11 0 "[ . 1 . 2]"
3 24 GLN 0.146 0.036 7 0 "[ . 1 . 2]"
3 25 GLU 1.400 0.064 18 0 "[ . 1 . 2]"
3 26 GLU 0.718 0.043 19 0 "[ . 1 . 2]"
3 28 GLU 0.528 0.065 9 0 "[ . 1 . 2]"
3 29 GLU 1.482 0.092 19 0 "[ . 1 . 2]"
3 30 GLU 0.237 0.043 19 0 "[ . 1 . 2]"
3 31 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
3 32 LEU 1.049 0.072 19 0 "[ . 1 . 2]"
3 33 ARG 0.626 0.092 19 0 "[ . 1 . 2]"
3 34 LYS 0.005 0.005 20 0 "[ . 1 . 2]"
3 35 ALA 0.863 0.081 13 0 "[ . 1 . 2]"
3 36 ILE 0.585 0.072 19 0 "[ . 1 . 2]"
3 37 ALA 0.113 0.038 20 0 "[ . 1 . 2]"
3 38 GLU 0.120 0.047 16 0 "[ . 1 . 2]"
3 39 SER 0.863 0.081 13 0 "[ . 1 . 2]"
3 41 ASN 0.113 0.038 20 0 "[ . 1 . 2]"
3 42 SER 0.120 0.047 16 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 3 3 GLU O 3 7 PHE H . . 2.000 1.816 1.789 1.876 . 0 0 "[ . 1 . 2]" 2
2 3 4 GLU O 3 8 ALA H . . 2.000 1.980 1.919 2.022 0.022 3 0 "[ . 1 . 2]" 2
3 3 5 GLU O 3 9 LEU H . . 2.000 2.006 1.945 2.022 0.022 8 0 "[ . 1 . 2]" 2
4 3 6 GLN O 3 10 ALA H . . 2.000 2.020 1.993 2.060 0.060 2 0 "[ . 1 . 2]" 2
5 3 7 PHE O 3 11 LEU H . . 2.000 2.051 1.996 2.120 0.120 20 0 "[ . 1 . 2]" 2
6 3 8 ALA O 3 12 LYS H . . 2.000 1.947 1.887 2.010 0.010 17 0 "[ . 1 . 2]" 2
7 3 9 LEU O 3 13 MET H . . 2.000 1.917 1.838 2.002 0.002 15 0 "[ . 1 . 2]" 2
8 3 10 ALA O 3 14 SER H . . 2.000 2.035 2.014 2.077 0.077 20 0 "[ . 1 . 2]" 2
9 3 11 LEU O 3 15 GLU H . . 2.000 1.987 1.935 2.038 0.038 6 0 "[ . 1 . 2]" 2
10 3 12 LYS O 3 16 GLN H . . 2.000 1.993 1.885 2.029 0.029 2 0 "[ . 1 . 2]" 2
11 3 13 MET O 3 17 GLU H . . 2.000 2.001 1.915 2.033 0.033 19 0 "[ . 1 . 2]" 2
12 3 14 SER O 3 18 ALA H . . 2.000 2.037 2.012 2.066 0.066 16 0 "[ . 1 . 2]" 2
13 3 15 GLU O 3 19 ARG H . . 2.000 2.029 2.013 2.047 0.047 13 0 "[ . 1 . 2]" 2
14 3 16 GLN O 3 20 GLU H . . 2.000 2.023 2.002 2.041 0.041 14 0 "[ . 1 . 2]" 2
15 3 17 GLU O 3 21 VAL H . . 2.000 2.023 2.006 2.045 0.045 1 0 "[ . 1 . 2]" 2
16 3 18 ALA O 3 22 ASN H . . 2.000 2.019 1.964 2.034 0.034 6 0 "[ . 1 . 2]" 2
17 3 19 ARG O 3 23 SER H . . 2.000 2.009 1.951 2.041 0.041 11 0 "[ . 1 . 2]" 2
18 3 20 GLU O 3 24 GLN H . . 2.000 1.984 1.930 2.018 0.018 17 0 "[ . 1 . 2]" 2
19 3 21 VAL O 3 25 GLU H . . 2.000 2.027 1.990 2.038 0.038 14 0 "[ . 1 . 2]" 2
20 3 22 ASN O 3 26 GLU H . . 2.000 2.024 2.004 2.040 0.040 11 0 "[ . 1 . 2]" 2
21 3 24 GLN O 3 28 GLU H . . 2.000 1.973 1.897 2.036 0.036 7 0 "[ . 1 . 2]" 2
22 3 25 GLU O 3 29 GLU H . . 2.000 2.043 2.024 2.064 0.064 18 0 "[ . 1 . 2]" 2
23 3 26 GLU O 3 30 GLU H . . 2.000 2.007 1.945 2.043 0.043 19 0 "[ . 1 . 2]" 2
24 3 28 GLU O 3 32 LEU H . . 2.000 2.023 2.000 2.065 0.065 9 0 "[ . 1 . 2]" 2
25 3 29 GLU O 3 33 ARG H . . 2.000 2.031 1.991 2.092 0.092 19 0 "[ . 1 . 2]" 2
26 3 30 GLU O 3 34 LYS H . . 2.000 1.862 1.756 2.005 0.005 20 0 "[ . 1 . 2]" 2
27 3 31 LEU O 3 35 ALA H . . 2.000 1.893 1.803 1.951 . 0 0 "[ . 1 . 2]" 2
28 3 32 LEU O 3 36 ILE H . . 2.000 2.028 1.982 2.072 0.072 19 0 "[ . 1 . 2]" 2
29 3 33 ARG O 3 37 ALA H . . 2.000 1.907 1.859 1.985 . 0 0 "[ . 1 . 2]" 2
30 3 34 LYS O 3 38 GLU H . . 2.000 1.852 1.764 1.976 . 0 0 "[ . 1 . 2]" 2
31 3 35 ALA O 3 39 SER H . . 2.000 2.043 2.024 2.081 0.081 13 0 "[ . 1 . 2]" 2
32 3 37 ALA O 3 41 ASN H . . 2.000 1.940 1.787 2.038 0.038 20 0 "[ . 1 . 2]" 2
33 3 38 GLU O 3 42 SER H . . 2.000 1.976 1.862 2.047 0.047 16 0 "[ . 1 . 2]" 2
stop_
save_
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