NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
565830 |
2ma7   |
19331 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ma7
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 345
_Distance_constraint_stats_list.Viol_count 258
_Distance_constraint_stats_list.Viol_total 453.121
_Distance_constraint_stats_list.Viol_max 0.305
_Distance_constraint_stats_list.Viol_rms 0.0212
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0878
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 LYS 1.345 0.286 1 0 "[ . 1 . 2]"
1 16 LEU 1.345 0.286 1 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.094 0.094 14 0 "[ . 1 . 2]"
1 22 GLY 0.094 0.094 14 0 "[ . 1 . 2]"
1 23 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 PRO 0.105 0.062 14 0 "[ . 1 . 2]"
1 29 ASN 0.883 0.232 14 0 "[ . 1 . 2]"
1 30 VAL 0.379 0.155 2 0 "[ . 1 . 2]"
1 31 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 MET 1.301 0.232 14 0 "[ . 1 . 2]"
1 33 VAL 0.589 0.127 4 0 "[ . 1 . 2]"
1 34 HIS 0.102 0.039 17 0 "[ . 1 . 2]"
1 35 LYS 0.130 0.066 12 0 "[ . 1 . 2]"
1 36 ARG 0.310 0.131 19 0 "[ . 1 . 2]"
1 37 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 THR 0.310 0.131 19 0 "[ . 1 . 2]"
1 41 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 42 ARG 0.023 0.016 10 0 "[ . 1 . 2]"
1 43 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 44 PHE 0.804 0.141 9 0 "[ . 1 . 2]"
1 45 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 CYS 0.582 0.213 12 0 "[ . 1 . 2]"
1 48 GLN 0.390 0.161 19 0 "[ . 1 . 2]"
1 49 CYS 2.170 0.305 4 0 "[ . 1 . 2]"
1 50 GLY 0.410 0.213 12 0 "[ . 1 . 2]"
1 51 ALA 0.589 0.191 4 0 "[ . 1 . 2]"
1 52 SER 0.305 0.096 17 0 "[ . 1 . 2]"
1 53 PHE 0.328 0.147 12 0 "[ . 1 . 2]"
1 54 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 GLN 0.652 0.128 1 0 "[ . 1 . 2]"
1 56 LYS 3.078 0.285 14 0 "[ . 1 . 2]"
1 57 GLY 0.153 0.153 2 0 "[ . 1 . 2]"
1 58 ASN 0.804 0.147 12 0 "[ . 1 . 2]"
1 59 LEU 0.969 0.141 9 0 "[ . 1 . 2]"
1 60 LEU 3.039 0.285 14 0 "[ . 1 . 2]"
1 61 ARG 1.134 0.187 16 0 "[ . 1 . 2]"
1 62 HIS 1.543 0.305 4 0 "[ . 1 . 2]"
1 63 ILE 1.613 0.172 13 0 "[ . 1 . 2]"
1 64 LYS 1.404 0.189 1 0 "[ . 1 . 2]"
1 65 LEU 1.936 0.187 16 0 "[ . 1 . 2]"
1 66 HIS 1.855 0.229 16 0 "[ . 1 . 2]"
1 67 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 GLU 0.945 0.213 13 0 "[ . 1 . 2]"
1 70 LYS 4.416 0.232 12 0 "[ . 1 . 2]"
1 71 PRO 2.714 0.281 4 0 "[ . 1 . 2]"
1 72 PHE 2.001 0.281 7 0 "[ . 1 . 2]"
1 73 LYS 1.883 0.281 7 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 14 GLY H 1 15 LYS H 4.840 . 4.840 3.491 2.096 4.521 . 0 0 "[ . 1 . 2]" 1
2 1 15 LYS H 1 16 LEU QB 5.700 . 5.700 5.140 3.662 5.986 0.286 1 0 "[ . 1 . 2]" 1
3 1 15 LYS HA 1 16 LEU MD2 5.370 . 5.370 4.324 2.852 5.629 0.259 13 0 "[ . 1 . 2]" 1
4 1 16 LEU QB 1 17 LYS H 5.660 . 5.660 3.009 1.949 3.890 . 0 0 "[ . 1 . 2]" 1
5 1 20 VAL H 1 20 VAL MG2 4.670 . 4.670 3.069 1.987 4.093 . 0 0 "[ . 1 . 2]" 1
6 1 20 VAL H 1 21 CYS H 5.260 . 5.260 4.203 2.449 4.630 . 0 0 "[ . 1 . 2]" 1
7 1 20 VAL HB 1 21 CYS H 5.310 . 5.310 3.638 2.134 4.427 . 0 0 "[ . 1 . 2]" 1
8 1 21 CYS H 1 22 GLY H 4.690 . 4.690 4.148 2.554 4.581 . 0 0 "[ . 1 . 2]" 1
9 1 21 CYS H 1 22 GLY QA 5.120 . 5.120 4.655 4.111 5.214 0.094 14 0 "[ . 1 . 2]" 1
10 1 22 GLY H 1 23 MET H 5.470 . 5.470 3.539 1.733 4.606 . 0 0 "[ . 1 . 2]" 1
11 1 23 MET QG 1 24 VAL H 5.940 . 5.940 3.590 1.645 4.440 . 0 0 "[ . 1 . 2]" 1
12 1 24 VAL MG1 1 25 CYS H 5.500 . 5.500 3.763 3.070 4.129 . 0 0 "[ . 1 . 2]" 1
13 1 26 ILE H 1 26 ILE MD 5.670 . 5.670 4.147 2.489 5.027 . 0 0 "[ . 1 . 2]" 1
14 1 28 PRO QB 1 30 VAL MG1 5.040 . 5.040 2.656 1.763 5.045 0.005 14 0 "[ . 1 . 2]" 1
15 1 28 PRO QD 1 30 VAL MG1 4.900 . 4.900 3.788 2.330 4.962 0.062 14 0 "[ . 1 . 2]" 1
16 1 28 PRO QG 1 30 VAL H 5.430 . 5.430 4.065 2.786 5.452 0.022 6 0 "[ . 1 . 2]" 1
17 1 29 ASN H 1 30 VAL H 5.020 . 5.020 3.141 2.178 4.099 . 0 0 "[ . 1 . 2]" 1
18 1 29 ASN H 1 30 VAL MG2 5.910 . 5.910 5.249 3.934 6.065 0.155 2 0 "[ . 1 . 2]" 1
19 1 29 ASN HB2 1 30 VAL H 6.100 . 6.100 4.349 3.573 4.651 . 0 0 "[ . 1 . 2]" 1
20 1 29 ASN HB3 1 30 VAL H 6.100 . 6.100 4.234 3.025 4.685 . 0 0 "[ . 1 . 2]" 1
21 1 29 ASN QD 1 32 MET QB 5.330 . 5.330 2.954 1.890 4.647 . 0 0 "[ . 1 . 2]" 1
22 1 29 ASN QD 1 32 MET QG 4.320 . 4.320 3.576 2.496 4.370 0.050 5 0 "[ . 1 . 2]" 1
23 1 29 ASN HD21 1 32 MET QG 4.970 . 4.970 4.042 3.020 5.202 0.232 14 0 "[ . 1 . 2]" 1
24 1 29 ASN HD22 1 32 MET QG 4.970 . 4.970 4.355 2.534 5.077 0.107 18 0 "[ . 1 . 2]" 1
25 1 30 VAL H 1 30 VAL MG1 4.770 . 4.770 2.237 2.003 2.425 . 0 0 "[ . 1 . 2]" 1
26 1 30 VAL H 1 31 LEU H 5.440 . 5.440 2.657 2.454 2.810 . 0 0 "[ . 1 . 2]" 1
27 1 30 VAL HA 1 33 VAL HB 5.590 . 5.590 3.408 2.404 5.337 . 0 0 "[ . 1 . 2]" 1
28 1 30 VAL HA 1 33 VAL MG1 5.950 . 5.950 3.347 1.855 4.625 . 0 0 "[ . 1 . 2]" 1
29 1 30 VAL HA 1 33 VAL MG2 5.030 . 5.030 3.474 2.352 4.903 . 0 0 "[ . 1 . 2]" 1
30 1 32 MET H 1 33 VAL H 4.690 . 4.690 2.676 2.498 2.828 . 0 0 "[ . 1 . 2]" 1
31 1 32 MET QB 1 33 VAL H 4.670 . 4.670 2.574 2.368 2.817 . 0 0 "[ . 1 . 2]" 1
32 1 32 MET QB 1 33 VAL MG1 5.240 . 5.240 4.722 3.000 5.367 0.127 4 0 "[ . 1 . 2]" 1
33 1 32 MET QB 1 33 VAL MG2 5.630 . 5.630 3.868 2.834 5.390 . 0 0 "[ . 1 . 2]" 1
34 1 32 MET QG 1 33 VAL HA 5.790 . 5.790 3.968 3.382 5.863 0.073 3 0 "[ . 1 . 2]" 1
35 1 32 MET QG 1 33 VAL MG2 5.070 . 5.070 4.340 3.287 5.069 . 0 0 "[ . 1 . 2]" 1
36 1 32 MET QG 1 34 HIS H 5.570 . 5.570 5.388 5.046 5.609 0.039 17 0 "[ . 1 . 2]" 1
37 1 32 MET QG 1 35 LYS QB 5.030 . 5.030 4.350 3.588 5.096 0.066 12 0 "[ . 1 . 2]" 1
38 1 33 VAL H 1 33 VAL MG2 4.610 . 4.610 2.696 1.940 3.856 . 0 0 "[ . 1 . 2]" 1
39 1 33 VAL H 1 34 HIS H 5.480 . 5.480 2.594 2.427 2.760 . 0 0 "[ . 1 . 2]" 1
40 1 33 VAL HB 1 34 HIS H 6.230 . 6.230 3.255 2.475 4.109 . 0 0 "[ . 1 . 2]" 1
41 1 33 VAL MG1 1 34 HIS QB 6.100 . 6.100 4.279 3.330 5.742 . 0 0 "[ . 1 . 2]" 1
42 1 33 VAL MG1 1 35 LYS H 5.370 . 5.370 4.959 4.346 5.415 0.045 9 0 "[ . 1 . 2]" 1
43 1 33 VAL MG1 1 36 ARG H 5.550 . 5.550 4.896 4.090 5.450 . 0 0 "[ . 1 . 2]" 1
44 1 34 HIS H 1 35 LYS H 5.170 . 5.170 2.668 2.496 2.830 . 0 0 "[ . 1 . 2]" 1
45 1 35 LYS H 1 36 ARG H 4.990 . 4.990 2.634 2.493 2.878 . 0 0 "[ . 1 . 2]" 1
46 1 36 ARG H 1 36 ARG QD 5.860 . 5.860 4.261 3.227 4.815 . 0 0 "[ . 1 . 2]" 1
47 1 36 ARG H 1 37 SER H 5.030 . 5.030 2.592 2.444 2.680 . 0 0 "[ . 1 . 2]" 1
48 1 36 ARG HA 1 39 THR MG 5.630 . 5.630 4.065 2.420 5.761 0.131 19 0 "[ . 1 . 2]" 1
49 1 36 ARG QD 1 39 THR MG 5.870 . 5.870 4.543 2.488 5.991 0.121 17 0 "[ . 1 . 2]" 1
50 1 37 SER H 1 38 HIS H 4.920 . 4.920 2.596 2.380 2.943 . 0 0 "[ . 1 . 2]" 1
51 1 37 SER QB 1 38 HIS H 5.430 . 5.430 2.909 2.592 3.635 . 0 0 "[ . 1 . 2]" 1
52 1 38 HIS H 1 39 THR H 5.510 . 5.510 3.102 2.126 4.477 . 0 0 "[ . 1 . 2]" 1
53 1 41 GLU H 1 41 GLU QG 4.990 . 4.990 2.982 1.976 4.224 . 0 0 "[ . 1 . 2]" 1
54 1 41 GLU QB 1 42 ARG HA 5.310 . 5.310 4.604 4.224 5.050 . 0 0 "[ . 1 . 2]" 1
55 1 41 GLU QB 1 43 PRO QD 5.920 . 5.920 5.123 4.551 5.835 . 0 0 "[ . 1 . 2]" 1
56 1 41 GLU QG 1 42 ARG H 6.100 . 6.100 3.833 2.092 4.944 . 0 0 "[ . 1 . 2]" 1
57 1 42 ARG H 1 42 ARG HE 5.120 . 5.120 3.933 2.171 5.136 0.016 10 0 "[ . 1 . 2]" 1
58 1 42 ARG QB 1 43 PRO QD 5.700 . 5.700 2.915 2.066 3.592 . 0 0 "[ . 1 . 2]" 1
59 1 43 PRO QD 1 44 PHE H 5.080 . 5.080 4.544 2.699 5.030 . 0 0 "[ . 1 . 2]" 1
60 1 44 PHE H 1 44 PHE QD 5.090 . 5.090 2.755 2.386 3.530 . 0 0 "[ . 1 . 2]" 1
61 1 44 PHE HA 1 44 PHE QD 3.970 . 3.970 2.625 2.022 2.921 . 0 0 "[ . 1 . 2]" 1
62 1 44 PHE HA 1 44 PHE QE 4.590 . 4.590 4.561 4.377 4.667 0.077 5 0 "[ . 1 . 2]" 1
63 1 44 PHE HA 1 59 LEU MD2 5.370 . 5.370 3.022 1.649 4.455 . 0 0 "[ . 1 . 2]" 1
64 1 44 PHE QB 1 53 PHE H 5.330 . 5.330 3.326 2.242 5.026 . 0 0 "[ . 1 . 2]" 1
65 1 44 PHE QB 1 53 PHE QB 4.820 . 4.820 2.460 1.639 3.699 . 0 0 "[ . 1 . 2]" 1
66 1 44 PHE QB 1 59 LEU HB2 4.900 . 4.900 2.596 2.095 3.520 . 0 0 "[ . 1 . 2]" 1
67 1 44 PHE QB 1 59 LEU HB3 5.260 . 5.260 3.581 2.555 4.712 . 0 0 "[ . 1 . 2]" 1
68 1 44 PHE QB 1 59 LEU MD1 5.800 . 5.800 2.799 2.002 3.956 . 0 0 "[ . 1 . 2]" 1
69 1 44 PHE QB 1 59 LEU MD2 4.330 . 4.330 2.106 1.699 3.293 . 0 0 "[ . 1 . 2]" 1
70 1 44 PHE HB2 1 59 LEU HB2 5.710 . 5.710 3.487 2.603 5.210 . 0 0 "[ . 1 . 2]" 1
71 1 44 PHE HB3 1 59 LEU HB2 5.710 . 5.710 2.840 2.109 4.665 . 0 0 "[ . 1 . 2]" 1
72 1 44 PHE QD 1 59 LEU H 5.530 . 5.530 5.142 4.111 5.630 0.100 17 0 "[ . 1 . 2]" 1
73 1 44 PHE QD 1 59 LEU HA 6.150 . 6.150 5.967 4.889 6.291 0.141 9 0 "[ . 1 . 2]" 1
74 1 44 PHE QD 1 59 LEU HB2 4.640 . 4.640 3.840 2.433 4.213 . 0 0 "[ . 1 . 2]" 1
75 1 44 PHE QD 1 59 LEU MD2 4.030 . 4.030 2.443 1.919 3.234 . 0 0 "[ . 1 . 2]" 1
76 1 44 PHE QE 1 56 LYS H 5.430 . 5.430 3.666 2.516 5.430 0.000 17 0 "[ . 1 . 2]" 1
77 1 44 PHE QE 1 56 LYS QD 5.180 . 5.180 3.879 2.535 4.752 . 0 0 "[ . 1 . 2]" 1
78 1 44 PHE QE 1 56 LYS QG 5.710 . 5.710 3.949 2.387 4.725 . 0 0 "[ . 1 . 2]" 1
79 1 44 PHE QE 1 59 LEU HB2 6.300 . 6.300 5.579 4.523 6.125 . 0 0 "[ . 1 . 2]" 1
80 1 45 HIS HA 1 52 SER HA 3.550 . 3.550 2.361 1.736 3.214 . 0 0 "[ . 1 . 2]" 1
81 1 46 CYS H 1 59 LEU MD1 5.250 . 5.250 3.457 2.783 4.652 . 0 0 "[ . 1 . 2]" 1
82 1 46 CYS HA 1 59 LEU MD1 4.750 . 4.750 2.765 2.086 3.761 . 0 0 "[ . 1 . 2]" 1
83 1 46 CYS HB2 1 49 CYS H 6.300 . 6.300 5.493 4.660 6.370 0.070 14 0 "[ . 1 . 2]" 1
84 1 46 CYS HB2 1 50 GLY H 5.890 . 5.890 5.552 4.900 6.103 0.213 12 0 "[ . 1 . 2]" 1
85 1 46 CYS HB2 1 51 ALA MB 5.210 . 5.210 2.962 2.030 3.727 . 0 0 "[ . 1 . 2]" 1
86 1 46 CYS HB2 1 53 PHE QD 5.620 . 5.620 3.935 3.202 4.331 . 0 0 "[ . 1 . 2]" 1
87 1 46 CYS HB2 1 59 LEU MD1 5.200 . 5.200 3.052 2.271 3.712 . 0 0 "[ . 1 . 2]" 1
88 1 46 CYS HB2 1 62 HIS HD2 4.000 . 4.000 2.733 2.489 3.348 . 0 0 "[ . 1 . 2]" 1
89 1 46 CYS HB3 1 49 CYS H 5.340 . 5.340 4.058 3.274 4.984 . 0 0 "[ . 1 . 2]" 1
90 1 46 CYS HB3 1 50 GLY H 5.740 . 5.740 4.000 3.232 5.257 . 0 0 "[ . 1 . 2]" 1
91 1 46 CYS HB3 1 51 ALA H 4.430 . 4.430 3.040 2.111 4.377 . 0 0 "[ . 1 . 2]" 1
92 1 46 CYS HB3 1 51 ALA MB 5.190 . 5.190 2.539 1.831 3.833 . 0 0 "[ . 1 . 2]" 1
93 1 46 CYS HB3 1 62 HIS HD2 4.660 . 4.660 3.890 3.401 4.512 . 0 0 "[ . 1 . 2]" 1
94 1 46 CYS SG 1 49 CYS SG 4.090 . 4.090 3.042 2.716 3.802 . 0 0 "[ . 1 . 2]" 1
95 1 46 CYS SG 1 62 HIS NE2 3.990 . 3.990 3.097 2.936 3.355 . 0 0 "[ . 1 . 2]" 1
96 1 48 GLN H 1 48 GLN QE 5.390 . 5.390 4.630 2.064 5.551 0.161 19 0 "[ . 1 . 2]" 1
97 1 48 GLN H 1 48 GLN HG2 5.510 . 5.510 3.869 1.988 5.419 . 0 0 "[ . 1 . 2]" 1
98 1 48 GLN H 1 48 GLN QG 4.750 . 4.750 3.339 1.962 4.493 . 0 0 "[ . 1 . 2]" 1
99 1 48 GLN H 1 48 GLN HG3 5.510 . 5.510 3.874 2.121 4.841 . 0 0 "[ . 1 . 2]" 1
100 1 48 GLN H 1 49 CYS H 4.160 . 4.160 2.626 1.646 3.626 . 0 0 "[ . 1 . 2]" 1
101 1 48 GLN HB2 1 49 CYS H 5.230 . 5.230 4.150 2.380 4.663 . 0 0 "[ . 1 . 2]" 1
102 1 48 GLN HB3 1 49 CYS H 5.230 . 5.230 3.957 2.610 4.634 . 0 0 "[ . 1 . 2]" 1
103 1 49 CYS H 1 51 ALA H 4.970 . 4.970 4.177 3.346 5.161 0.191 4 0 "[ . 1 . 2]" 1
104 1 49 CYS QB 1 66 HIS HE1 3.950 . 3.950 3.428 1.894 4.179 0.229 16 0 "[ . 1 . 2]" 1
105 1 49 CYS HB2 1 50 GLY H 6.300 . 6.300 3.575 2.049 4.391 . 0 0 "[ . 1 . 2]" 1
106 1 49 CYS HB3 1 50 GLY H 6.300 . 6.300 3.910 2.394 4.588 . 0 0 "[ . 1 . 2]" 1
107 1 49 CYS SG 1 62 HIS NE2 3.990 . 3.990 3.242 2.752 4.295 0.305 4 0 "[ . 1 . 2]" 1
108 1 50 GLY H 1 51 ALA H 4.670 . 4.670 2.637 2.130 3.818 . 0 0 "[ . 1 . 2]" 1
109 1 51 ALA H 1 52 SER QB 5.690 . 5.690 5.345 4.720 5.786 0.096 17 0 "[ . 1 . 2]" 1
110 1 51 ALA HA 1 52 SER H 3.650 . 3.650 2.208 2.123 2.288 . 0 0 "[ . 1 . 2]" 1
111 1 51 ALA MB 1 52 SER H 4.110 . 4.110 3.114 2.558 3.619 . 0 0 "[ . 1 . 2]" 1
112 1 51 ALA MB 1 53 PHE QD 5.590 . 5.590 3.944 3.552 4.273 . 0 0 "[ . 1 . 2]" 1
113 1 51 ALA MB 1 53 PHE QE 4.600 . 4.600 2.651 2.168 3.021 . 0 0 "[ . 1 . 2]" 1
114 1 51 ALA MB 1 53 PHE HZ 4.170 . 4.170 2.725 2.304 3.335 . 0 0 "[ . 1 . 2]" 1
115 1 51 ALA MB 1 62 HIS HD2 5.010 . 5.010 4.156 3.045 4.866 . 0 0 "[ . 1 . 2]" 1
116 1 52 SER H 1 53 PHE QD 5.620 . 5.620 4.938 4.336 5.580 . 0 0 "[ . 1 . 2]" 1
117 1 52 SER QB 1 53 PHE H 4.430 . 4.430 3.407 2.828 3.818 . 0 0 "[ . 1 . 2]" 1
118 1 53 PHE H 1 53 PHE QD 4.540 . 4.540 3.147 2.645 3.662 . 0 0 "[ . 1 . 2]" 1
119 1 53 PHE H 1 54 THR H 5.240 . 5.240 4.371 4.122 4.495 . 0 0 "[ . 1 . 2]" 1
120 1 53 PHE HA 1 54 THR MG 6.050 . 6.050 3.834 3.672 4.078 . 0 0 "[ . 1 . 2]" 1
121 1 53 PHE QB 1 58 ASN HB3 5.480 . 5.480 3.380 2.865 4.229 . 0 0 "[ . 1 . 2]" 1
122 1 53 PHE QB 1 59 LEU H 5.700 . 5.700 3.415 2.906 3.997 . 0 0 "[ . 1 . 2]" 1
123 1 53 PHE HB2 1 55 GLN H 5.620 . 5.620 3.700 3.196 4.273 . 0 0 "[ . 1 . 2]" 1
124 1 53 PHE HB3 1 55 GLN H 5.620 . 5.620 2.671 2.209 3.294 . 0 0 "[ . 1 . 2]" 1
125 1 53 PHE QD 1 54 THR H 5.820 . 5.820 4.030 3.538 4.594 . 0 0 "[ . 1 . 2]" 1
126 1 53 PHE QD 1 54 THR MG 5.720 . 5.720 4.950 4.261 5.441 . 0 0 "[ . 1 . 2]" 1
127 1 53 PHE QD 1 58 ASN HB2 4.280 . 4.280 3.174 2.745 3.733 . 0 0 "[ . 1 . 2]" 1
128 1 53 PHE QD 1 58 ASN HB3 4.550 . 4.550 2.717 1.985 3.535 . 0 0 "[ . 1 . 2]" 1
129 1 53 PHE QD 1 59 LEU H 5.190 . 5.190 4.293 3.916 4.902 . 0 0 "[ . 1 . 2]" 1
130 1 53 PHE QD 1 59 LEU HA 5.030 . 5.030 3.004 2.162 4.239 . 0 0 "[ . 1 . 2]" 1
131 1 53 PHE QD 1 59 LEU HB2 4.540 . 4.540 3.162 2.421 3.812 . 0 0 "[ . 1 . 2]" 1
132 1 53 PHE QD 1 59 LEU HB3 5.380 . 5.380 4.687 4.109 5.326 . 0 0 "[ . 1 . 2]" 1
133 1 53 PHE QD 1 59 LEU MD1 4.240 . 4.240 2.262 2.051 2.602 . 0 0 "[ . 1 . 2]" 1
134 1 53 PHE QE 1 58 ASN HB2 4.900 . 4.900 4.615 4.218 5.047 0.147 12 0 "[ . 1 . 2]" 1
135 1 53 PHE QE 1 59 LEU HA 4.760 . 4.760 3.470 2.836 4.317 . 0 0 "[ . 1 . 2]" 1
136 1 53 PHE QE 1 59 LEU MD1 3.870 . 3.870 3.035 2.543 3.648 . 0 0 "[ . 1 . 2]" 1
137 1 53 PHE QE 1 62 HIS HD2 3.790 . 3.790 3.422 2.756 3.904 0.114 13 0 "[ . 1 . 2]" 1
138 1 53 PHE HZ 1 58 ASN HB3 5.890 . 5.890 4.916 4.328 5.705 . 0 0 "[ . 1 . 2]" 1
139 1 54 THR H 1 54 THR MG 4.560 . 4.560 2.124 1.981 2.577 . 0 0 "[ . 1 . 2]" 1
140 1 54 THR H 1 55 GLN H 4.490 . 4.490 2.142 1.683 2.626 . 0 0 "[ . 1 . 2]" 1
141 1 54 THR HB 1 55 GLN QG 5.240 . 5.240 4.785 4.402 5.108 . 0 0 "[ . 1 . 2]" 1
142 1 54 THR MG 1 55 GLN HA 4.420 . 4.420 3.821 3.497 4.090 . 0 0 "[ . 1 . 2]" 1
143 1 54 THR MG 1 55 GLN QG 5.040 . 5.040 2.072 1.711 2.484 . 0 0 "[ . 1 . 2]" 1
144 1 55 GLN H 1 56 LYS HA 6.200 . 6.200 5.207 4.946 5.487 . 0 0 "[ . 1 . 2]" 1
145 1 55 GLN H 1 58 ASN H 4.920 . 4.920 4.561 3.831 5.048 0.128 1 0 "[ . 1 . 2]" 1
146 1 55 GLN H 1 58 ASN HB3 6.300 . 6.300 5.010 4.533 5.549 . 0 0 "[ . 1 . 2]" 1
147 1 55 GLN H 1 59 LEU H 4.920 . 4.920 4.791 4.485 4.978 0.058 16 0 "[ . 1 . 2]" 1
148 1 55 GLN HA 1 55 GLN HE21 4.470 . 4.470 3.570 2.176 4.207 . 0 0 "[ . 1 . 2]" 1
149 1 55 GLN HA 1 55 GLN QE 3.720 . 3.720 3.251 2.140 3.746 0.026 10 0 "[ . 1 . 2]" 1
150 1 55 GLN HA 1 55 GLN HE22 4.470 . 4.470 3.840 3.163 4.214 . 0 0 "[ . 1 . 2]" 1
151 1 55 GLN HA 1 58 ASN H 4.900 . 4.900 4.732 4.336 5.009 0.109 6 0 "[ . 1 . 2]" 1
152 1 55 GLN HB2 1 57 GLY H 5.230 . 5.230 3.992 2.984 4.743 . 0 0 "[ . 1 . 2]" 1
153 1 55 GLN HB2 1 58 ASN H 5.310 . 5.310 3.006 2.599 3.690 . 0 0 "[ . 1 . 2]" 1
154 1 55 GLN HB2 1 59 LEU H 6.300 . 6.300 4.525 3.958 5.436 . 0 0 "[ . 1 . 2]" 1
155 1 55 GLN HB3 1 56 LYS H 5.800 . 5.800 3.053 2.494 3.644 . 0 0 "[ . 1 . 2]" 1
156 1 55 GLN HB3 1 56 LYS HA 6.030 . 6.030 5.017 4.728 5.322 . 0 0 "[ . 1 . 2]" 1
157 1 55 GLN HB3 1 58 ASN H 4.750 . 4.750 3.272 2.616 3.866 . 0 0 "[ . 1 . 2]" 1
158 1 55 GLN QG 1 56 LYS H 5.690 . 5.690 4.579 4.086 4.849 . 0 0 "[ . 1 . 2]" 1
159 1 55 GLN QG 1 57 GLY H 5.760 . 5.760 4.942 4.351 5.641 . 0 0 "[ . 1 . 2]" 1
160 1 56 LYS H 1 56 LYS QB 3.870 . 3.870 2.488 2.221 2.608 . 0 0 "[ . 1 . 2]" 1
161 1 56 LYS H 1 57 GLY H 5.150 . 5.150 2.688 2.556 2.810 . 0 0 "[ . 1 . 2]" 1
162 1 56 LYS HA 1 59 LEU H 4.890 . 4.890 3.332 2.711 3.959 . 0 0 "[ . 1 . 2]" 1
163 1 56 LYS HA 1 59 LEU HB3 4.970 . 4.970 2.619 1.948 3.653 . 0 0 "[ . 1 . 2]" 1
164 1 56 LYS HA 1 59 LEU MD2 5.220 . 5.220 3.508 3.005 4.476 . 0 0 "[ . 1 . 2]" 1
165 1 56 LYS HA 1 60 LEU H 5.810 . 5.810 3.863 3.342 4.310 . 0 0 "[ . 1 . 2]" 1
166 1 56 LYS HA 1 60 LEU HB2 6.070 . 6.070 5.301 5.096 5.500 . 0 0 "[ . 1 . 2]" 1
167 1 56 LYS HA 1 60 LEU HB3 6.300 . 6.300 6.446 6.334 6.585 0.285 14 0 "[ . 1 . 2]" 1
168 1 56 LYS HA 1 60 LEU MD1 5.350 . 5.350 4.330 3.863 4.715 . 0 0 "[ . 1 . 2]" 1
169 1 56 LYS HA 1 60 LEU MD2 6.300 . 6.300 4.556 4.336 4.913 . 0 0 "[ . 1 . 2]" 1
170 1 56 LYS HA 1 60 LEU HG 5.870 . 5.870 3.573 3.387 3.848 . 0 0 "[ . 1 . 2]" 1
171 1 56 LYS QB 1 57 GLY H 4.460 . 4.460 3.135 2.157 3.748 . 0 0 "[ . 1 . 2]" 1
172 1 56 LYS QB 1 58 ASN H 6.100 . 6.100 4.956 4.439 5.390 . 0 0 "[ . 1 . 2]" 1
173 1 56 LYS QB 1 60 LEU HG 4.850 . 4.850 3.049 2.615 4.260 . 0 0 "[ . 1 . 2]" 1
174 1 56 LYS QD 1 57 GLY QA 5.900 . 5.900 5.064 4.449 6.053 0.153 2 0 "[ . 1 . 2]" 1
175 1 56 LYS QG 1 57 GLY H 6.060 . 6.060 2.997 2.015 4.317 . 0 0 "[ . 1 . 2]" 1
176 1 56 LYS QG 1 60 LEU HG 5.990 . 5.990 4.110 2.128 5.230 . 0 0 "[ . 1 . 2]" 1
177 1 57 GLY H 1 58 ASN H 4.540 . 4.540 2.758 2.654 2.939 . 0 0 "[ . 1 . 2]" 1
178 1 57 GLY H 1 60 LEU MD1 6.300 . 6.300 4.297 3.537 4.800 . 0 0 "[ . 1 . 2]" 1
179 1 57 GLY QA 1 60 LEU H 5.160 . 5.160 3.681 3.209 4.039 . 0 0 "[ . 1 . 2]" 1
180 1 57 GLY QA 1 60 LEU HB2 5.010 . 5.010 2.960 2.016 3.639 . 0 0 "[ . 1 . 2]" 1
181 1 57 GLY QA 1 60 LEU MD2 5.710 . 5.710 4.974 4.329 5.488 . 0 0 "[ . 1 . 2]" 1
182 1 57 GLY QA 1 60 LEU HG 5.790 . 5.790 3.867 3.167 4.453 . 0 0 "[ . 1 . 2]" 1
183 1 58 ASN H 1 58 ASN HB2 4.040 . 4.040 2.488 2.376 2.654 . 0 0 "[ . 1 . 2]" 1
184 1 58 ASN H 1 59 LEU HB2 5.490 . 5.490 4.935 4.761 5.149 . 0 0 "[ . 1 . 2]" 1
185 1 58 ASN H 1 59 LEU MD2 6.300 . 6.300 6.216 6.050 6.375 0.075 16 0 "[ . 1 . 2]" 1
186 1 58 ASN H 1 60 LEU H 5.340 . 5.340 4.131 3.786 4.458 . 0 0 "[ . 1 . 2]" 1
187 1 58 ASN H 1 61 ARG H 5.450 . 5.450 4.944 4.608 5.360 . 0 0 "[ . 1 . 2]" 1
188 1 58 ASN HA 1 61 ARG H 4.870 . 4.870 3.904 3.643 4.371 . 0 0 "[ . 1 . 2]" 1
189 1 58 ASN HA 1 61 ARG QB 4.810 . 4.810 3.366 2.673 4.693 . 0 0 "[ . 1 . 2]" 1
190 1 58 ASN HA 1 61 ARG QD 5.640 . 5.640 3.864 2.408 5.229 . 0 0 "[ . 1 . 2]" 1
191 1 58 ASN HA 1 61 ARG QG 5.670 . 5.670 4.120 2.333 5.272 . 0 0 "[ . 1 . 2]" 1
192 1 58 ASN HA 1 62 HIS H 5.590 . 5.590 4.425 4.129 4.712 . 0 0 "[ . 1 . 2]" 1
193 1 58 ASN HB2 1 59 LEU H 4.910 . 4.910 2.669 2.448 2.863 . 0 0 "[ . 1 . 2]" 1
194 1 58 ASN HB2 1 59 LEU MD2 6.300 . 6.300 6.120 5.792 6.340 0.040 6 0 "[ . 1 . 2]" 1
195 1 58 ASN HB3 1 59 LEU H 5.270 . 5.270 3.693 3.390 3.832 . 0 0 "[ . 1 . 2]" 1
196 1 59 LEU H 1 59 LEU HB2 4.250 . 4.250 2.567 2.485 2.626 . 0 0 "[ . 1 . 2]" 1
197 1 59 LEU H 1 59 LEU HB3 3.990 . 3.990 2.521 2.483 2.564 . 0 0 "[ . 1 . 2]" 1
198 1 59 LEU H 1 59 LEU MD1 5.120 . 5.120 4.196 4.135 4.249 . 0 0 "[ . 1 . 2]" 1
199 1 59 LEU H 1 59 LEU MD2 5.080 . 5.080 4.351 4.311 4.394 . 0 0 "[ . 1 . 2]" 1
200 1 59 LEU H 1 59 LEU HG 4.970 . 4.970 4.513 4.489 4.539 . 0 0 "[ . 1 . 2]" 1
201 1 59 LEU H 1 60 LEU H 3.940 . 3.940 2.669 2.466 2.864 . 0 0 "[ . 1 . 2]" 1
202 1 59 LEU H 1 60 LEU HG 5.180 . 5.180 4.472 4.187 4.754 . 0 0 "[ . 1 . 2]" 1
203 1 59 LEU H 1 62 HIS H 5.200 . 5.200 4.805 4.628 4.997 . 0 0 "[ . 1 . 2]" 1
204 1 59 LEU HA 1 59 LEU MD1 4.240 . 4.240 2.193 2.066 2.288 . 0 0 "[ . 1 . 2]" 1
205 1 59 LEU HA 1 61 ARG H 5.110 . 5.110 4.526 4.307 4.871 . 0 0 "[ . 1 . 2]" 1
206 1 59 LEU HA 1 62 HIS HB3 4.880 . 4.880 2.682 2.100 3.226 . 0 0 "[ . 1 . 2]" 1
207 1 59 LEU HA 1 63 ILE H 5.290 . 5.290 4.049 3.909 4.251 . 0 0 "[ . 1 . 2]" 1
208 1 59 LEU HB2 1 60 LEU H 4.690 . 4.690 3.867 3.747 4.027 . 0 0 "[ . 1 . 2]" 1
209 1 59 LEU HB3 1 60 LEU H 4.240 . 4.240 2.563 2.335 2.857 . 0 0 "[ . 1 . 2]" 1
210 1 59 LEU HB3 1 60 LEU HA 5.330 . 5.330 4.188 4.050 4.269 . 0 0 "[ . 1 . 2]" 1
211 1 59 LEU HB3 1 60 LEU HG 5.520 . 5.520 3.354 3.053 3.934 . 0 0 "[ . 1 . 2]" 1
212 1 59 LEU MD1 1 60 LEU HA 4.960 . 4.960 4.873 4.671 5.009 0.049 19 0 "[ . 1 . 2]" 1
213 1 59 LEU MD1 1 60 LEU HG 6.300 . 6.300 5.637 5.402 6.110 . 0 0 "[ . 1 . 2]" 1
214 1 59 LEU MD1 1 62 HIS H 5.450 . 5.450 4.751 4.382 5.167 . 0 0 "[ . 1 . 2]" 1
215 1 59 LEU MD1 1 62 HIS HD2 4.840 . 4.840 3.571 2.497 4.509 . 0 0 "[ . 1 . 2]" 1
216 1 59 LEU MD1 1 63 ILE H 5.380 . 5.380 3.977 3.636 4.232 . 0 0 "[ . 1 . 2]" 1
217 1 59 LEU MD1 1 63 ILE QG 5.680 . 5.680 4.204 3.915 4.542 . 0 0 "[ . 1 . 2]" 1
218 1 59 LEU MD1 1 63 ILE MG 5.370 . 5.370 2.340 2.093 2.540 . 0 0 "[ . 1 . 2]" 1
219 1 59 LEU MD2 1 60 LEU H 5.060 . 5.060 4.191 3.832 4.577 . 0 0 "[ . 1 . 2]" 1
220 1 59 LEU MD2 1 62 HIS HB3 6.300 . 6.300 5.622 5.198 6.144 . 0 0 "[ . 1 . 2]" 1
221 1 59 LEU HG 1 60 LEU H 4.740 . 4.740 3.792 3.559 4.082 . 0 0 "[ . 1 . 2]" 1
222 1 59 LEU HG 1 63 ILE MD 4.210 . 4.210 2.721 2.070 3.436 . 0 0 "[ . 1 . 2]" 1
223 1 60 LEU H 1 60 LEU HB2 3.870 . 3.870 2.444 2.359 2.509 . 0 0 "[ . 1 . 2]" 1
224 1 60 LEU H 1 60 LEU MD2 4.450 . 4.450 3.414 3.174 3.665 . 0 0 "[ . 1 . 2]" 1
225 1 60 LEU H 1 60 LEU HG 3.870 . 3.870 2.450 2.166 2.711 . 0 0 "[ . 1 . 2]" 1
226 1 60 LEU H 1 61 ARG H 4.320 . 4.320 2.661 2.534 2.834 . 0 0 "[ . 1 . 2]" 1
227 1 60 LEU H 1 61 ARG QB 5.720 . 5.720 4.548 4.271 5.112 . 0 0 "[ . 1 . 2]" 1
228 1 60 LEU H 1 63 ILE MD 5.650 . 5.650 4.412 3.981 4.879 . 0 0 "[ . 1 . 2]" 1
229 1 60 LEU HA 1 60 LEU MD2 3.650 . 3.650 2.056 1.946 2.125 . 0 0 "[ . 1 . 2]" 1
230 1 60 LEU HA 1 63 ILE H 5.150 . 5.150 3.810 3.573 4.002 . 0 0 "[ . 1 . 2]" 1
231 1 60 LEU HA 1 63 ILE HB 5.580 . 5.580 5.130 4.935 5.458 . 0 0 "[ . 1 . 2]" 1
232 1 60 LEU HA 1 63 ILE MD 4.660 . 4.660 2.356 2.163 2.635 . 0 0 "[ . 1 . 2]" 1
233 1 60 LEU HA 1 63 ILE QG 4.750 . 4.750 2.236 1.991 2.577 . 0 0 "[ . 1 . 2]" 1
234 1 60 LEU HA 1 63 ILE MG 5.480 . 5.480 3.853 3.575 4.152 . 0 0 "[ . 1 . 2]" 1
235 1 60 LEU HA 1 64 LYS H 5.160 . 5.160 4.388 3.990 4.925 . 0 0 "[ . 1 . 2]" 1
236 1 60 LEU HB2 1 61 ARG H 3.960 . 3.960 2.749 2.501 2.961 . 0 0 "[ . 1 . 2]" 1
237 1 60 LEU HB3 1 61 ARG H 4.730 . 4.730 3.668 3.364 3.837 . 0 0 "[ . 1 . 2]" 1
238 1 60 LEU MD1 1 61 ARG H 5.400 . 5.400 4.692 4.510 4.892 . 0 0 "[ . 1 . 2]" 1
239 1 60 LEU MD2 1 61 ARG H 5.420 . 5.420 4.744 4.654 4.819 . 0 0 "[ . 1 . 2]" 1
240 1 61 ARG H 1 61 ARG HG2 5.130 . 5.130 3.855 2.101 4.533 . 0 0 "[ . 1 . 2]" 1
241 1 61 ARG H 1 61 ARG QG 4.400 . 4.400 3.468 2.072 4.098 . 0 0 "[ . 1 . 2]" 1
242 1 61 ARG H 1 61 ARG HG3 5.130 . 5.130 4.131 2.206 4.673 . 0 0 "[ . 1 . 2]" 1
243 1 61 ARG H 1 62 HIS HB3 5.520 . 5.520 4.722 4.417 4.898 . 0 0 "[ . 1 . 2]" 1
244 1 61 ARG H 1 63 ILE H 5.620 . 5.620 4.388 4.196 4.581 . 0 0 "[ . 1 . 2]" 1
245 1 61 ARG H 1 63 ILE MG 5.960 . 5.960 5.438 5.228 5.675 . 0 0 "[ . 1 . 2]" 1
246 1 61 ARG HA 1 63 ILE QG 5.480 . 5.480 4.723 4.132 5.062 . 0 0 "[ . 1 . 2]" 1
247 1 61 ARG HA 1 63 ILE MG 6.300 . 6.300 6.283 5.898 6.472 0.172 13 0 "[ . 1 . 2]" 1
248 1 61 ARG QB 1 62 HIS H 4.220 . 4.220 2.825 2.304 3.680 . 0 0 "[ . 1 . 2]" 1
249 1 61 ARG QB 1 62 HIS HA 5.420 . 5.420 4.178 3.749 4.591 . 0 0 "[ . 1 . 2]" 1
250 1 61 ARG QB 1 65 LEU MD1 5.690 . 5.690 4.231 2.465 5.516 . 0 0 "[ . 1 . 2]" 1
251 1 61 ARG QD 1 62 HIS H 4.660 . 4.660 4.158 2.886 4.720 0.060 18 0 "[ . 1 . 2]" 1
252 1 61 ARG QD 1 65 LEU MD1 5.640 . 5.640 3.938 2.539 5.827 0.187 16 0 "[ . 1 . 2]" 1
253 1 61 ARG QG 1 65 LEU MD1 5.890 . 5.890 3.618 2.153 5.568 . 0 0 "[ . 1 . 2]" 1
254 1 61 ARG HG2 1 62 HIS H 5.580 . 5.580 3.882 2.804 5.427 . 0 0 "[ . 1 . 2]" 1
255 1 61 ARG HG3 1 62 HIS H 5.580 . 5.580 4.312 2.311 5.289 . 0 0 "[ . 1 . 2]" 1
256 1 62 HIS H 1 62 HIS HB2 3.850 . 3.850 2.576 2.465 2.830 . 0 0 "[ . 1 . 2]" 1
257 1 62 HIS H 1 62 HIS HB3 3.960 . 3.960 2.445 2.320 2.565 . 0 0 "[ . 1 . 2]" 1
258 1 62 HIS H 1 63 ILE H 4.110 . 4.110 2.711 2.570 2.863 . 0 0 "[ . 1 . 2]" 1
259 1 62 HIS H 1 63 ILE QG 4.830 . 4.830 3.942 3.715 4.128 . 0 0 "[ . 1 . 2]" 1
260 1 62 HIS HA 1 65 LEU MD2 5.110 . 5.110 4.163 3.245 5.000 . 0 0 "[ . 1 . 2]" 1
261 1 62 HIS HA 1 65 LEU HG 6.070 . 6.070 3.900 2.367 5.845 . 0 0 "[ . 1 . 2]" 1
262 1 62 HIS HB2 1 63 ILE H 4.360 . 4.360 3.868 3.721 4.025 . 0 0 "[ . 1 . 2]" 1
263 1 62 HIS HB2 1 63 ILE MG 5.410 . 5.410 4.678 4.456 4.883 . 0 0 "[ . 1 . 2]" 1
264 1 62 HIS HB3 1 63 ILE H 5.590 . 5.590 2.522 2.330 2.717 . 0 0 "[ . 1 . 2]" 1
265 1 62 HIS HB3 1 65 LEU MD1 6.220 . 6.220 5.167 4.734 5.989 . 0 0 "[ . 1 . 2]" 1
266 1 62 HIS HD2 1 63 ILE HA 4.660 . 4.660 3.283 2.937 3.617 . 0 0 "[ . 1 . 2]" 1
267 1 62 HIS HD2 1 63 ILE MD 5.660 . 5.660 5.609 5.107 5.770 0.110 7 0 "[ . 1 . 2]" 1
268 1 62 HIS HD2 1 63 ILE QG 5.180 . 5.180 5.050 4.650 5.217 0.037 10 0 "[ . 1 . 2]" 1
269 1 62 HIS HD2 1 63 ILE MG 4.380 . 4.380 2.842 2.396 3.064 . 0 0 "[ . 1 . 2]" 1
270 1 62 HIS NE2 1 66 HIS NE2 3.680 . 3.680 3.269 2.766 3.685 0.005 15 0 "[ . 1 . 2]" 1
271 1 63 ILE H 1 63 ILE HB 4.130 . 4.130 3.672 3.638 3.711 . 0 0 "[ . 1 . 2]" 1
272 1 63 ILE H 1 63 ILE MD 5.450 . 5.450 3.691 3.578 3.794 . 0 0 "[ . 1 . 2]" 1
273 1 63 ILE H 1 63 ILE HG12 4.300 . 4.300 2.150 2.035 2.310 . 0 0 "[ . 1 . 2]" 1
274 1 63 ILE H 1 63 ILE QG 3.760 . 3.760 2.125 2.015 2.276 . 0 0 "[ . 1 . 2]" 1
275 1 63 ILE H 1 63 ILE HG13 4.300 . 4.300 3.318 3.208 3.446 . 0 0 "[ . 1 . 2]" 1
276 1 63 ILE H 1 63 ILE MG 4.540 . 4.540 2.263 2.119 2.406 . 0 0 "[ . 1 . 2]" 1
277 1 63 ILE H 1 64 LYS H 4.460 . 4.460 2.607 2.527 2.712 . 0 0 "[ . 1 . 2]" 1
278 1 63 ILE HA 1 66 HIS H 5.430 . 5.430 3.371 2.825 3.865 . 0 0 "[ . 1 . 2]" 1
279 1 63 ILE HA 1 66 HIS HD2 3.760 . 3.760 2.293 1.651 3.332 . 0 0 "[ . 1 . 2]" 1
280 1 63 ILE HB 1 64 LYS H 5.130 . 5.130 4.012 3.938 4.077 . 0 0 "[ . 1 . 2]" 1
281 1 63 ILE MD 1 63 ILE MG 3.430 . 3.430 2.011 1.992 2.041 . 0 0 "[ . 1 . 2]" 1
282 1 63 ILE MD 1 64 LYS H 5.440 . 5.440 4.147 3.981 4.250 . 0 0 "[ . 1 . 2]" 1
283 1 63 ILE QG 1 64 LYS H 3.690 . 3.690 2.463 2.297 2.564 . 0 0 "[ . 1 . 2]" 1
284 1 63 ILE HG12 1 64 LYS H 4.210 . 4.210 2.866 2.677 3.033 . 0 0 "[ . 1 . 2]" 1
285 1 63 ILE HG13 1 64 LYS H 4.210 . 4.210 2.687 2.501 2.846 . 0 0 "[ . 1 . 2]" 1
286 1 63 ILE MG 1 64 LYS H 5.470 . 5.470 4.074 3.948 4.171 . 0 0 "[ . 1 . 2]" 1
287 1 63 ILE MG 1 64 LYS HA 5.780 . 5.780 5.626 5.551 5.690 . 0 0 "[ . 1 . 2]" 1
288 1 63 ILE MG 1 65 LEU H 5.810 . 5.810 5.443 5.275 5.772 . 0 0 "[ . 1 . 2]" 1
289 1 64 LYS H 1 64 LYS HB2 4.400 . 4.400 2.542 2.335 3.617 . 0 0 "[ . 1 . 2]" 1
290 1 64 LYS H 1 64 LYS HB3 4.400 . 4.400 2.807 2.308 3.634 . 0 0 "[ . 1 . 2]" 1
291 1 64 LYS H 1 64 LYS QG 4.680 . 4.680 3.456 2.088 4.102 . 0 0 "[ . 1 . 2]" 1
292 1 64 LYS H 1 65 LEU H 4.210 . 4.210 2.660 2.521 2.883 . 0 0 "[ . 1 . 2]" 1
293 1 64 LYS H 1 66 HIS H 5.070 . 5.070 4.108 3.829 4.610 . 0 0 "[ . 1 . 2]" 1
294 1 64 LYS H 1 70 LYS QD 5.590 . 5.590 4.506 2.753 5.779 0.189 1 0 "[ . 1 . 2]" 1
295 1 64 LYS HA 1 70 LYS QD 4.320 . 4.320 2.562 1.549 4.447 0.127 1 0 "[ . 1 . 2]" 1
296 1 64 LYS QB 1 65 LEU H 4.410 . 4.410 2.673 2.256 3.604 . 0 0 "[ . 1 . 2]" 1
297 1 64 LYS QB 1 65 LEU MD2 5.270 . 5.270 4.160 3.132 5.342 0.072 7 0 "[ . 1 . 2]" 1
298 1 64 LYS QB 1 70 LYS QD 3.450 . 3.450 3.047 1.752 3.615 0.165 7 0 "[ . 1 . 2]" 1
299 1 64 LYS QE 1 65 LEU MD1 4.440 . 4.440 4.283 3.057 4.578 0.138 14 0 "[ . 1 . 2]" 1
300 1 65 LEU H 1 65 LEU HB2 4.320 . 4.320 2.467 2.225 2.721 . 0 0 "[ . 1 . 2]" 1
301 1 65 LEU H 1 65 LEU QB 3.600 . 3.600 2.426 2.202 2.647 . 0 0 "[ . 1 . 2]" 1
302 1 65 LEU H 1 65 LEU HB3 4.320 . 4.320 3.609 3.515 3.654 . 0 0 "[ . 1 . 2]" 1
303 1 65 LEU H 1 65 LEU MD2 4.800 . 4.800 3.512 2.809 4.104 . 0 0 "[ . 1 . 2]" 1
304 1 65 LEU H 1 65 LEU HG 3.850 . 3.850 2.848 2.063 3.920 0.070 7 0 "[ . 1 . 2]" 1
305 1 65 LEU H 1 66 HIS H 4.110 . 4.110 2.672 2.577 2.891 . 0 0 "[ . 1 . 2]" 1
306 1 65 LEU HA 1 65 LEU MD2 3.650 . 3.650 2.702 2.024 3.836 0.186 9 0 "[ . 1 . 2]" 1
307 1 65 LEU QB 1 66 HIS H 4.620 . 4.620 2.943 2.446 3.304 . 0 0 "[ . 1 . 2]" 1
308 1 65 LEU HB2 1 66 HIS H 5.500 . 5.500 3.054 2.495 3.534 . 0 0 "[ . 1 . 2]" 1
309 1 65 LEU HB3 1 66 HIS H 5.500 . 5.500 3.889 3.480 4.178 . 0 0 "[ . 1 . 2]" 1
310 1 66 HIS H 1 66 HIS QB 3.730 . 3.730 2.425 2.263 2.844 . 0 0 "[ . 1 . 2]" 1
311 1 66 HIS H 1 66 HIS HD2 4.560 . 4.560 2.988 2.186 4.125 . 0 0 "[ . 1 . 2]" 1
312 1 66 HIS H 1 67 SER H 3.950 . 3.950 2.565 2.284 2.816 . 0 0 "[ . 1 . 2]" 1
313 1 66 HIS H 1 70 LYS QD 5.620 . 5.620 5.238 3.725 5.755 0.135 9 0 "[ . 1 . 2]" 1
314 1 66 HIS QB 1 66 HIS HD2 3.620 . 3.620 2.804 2.611 3.134 . 0 0 "[ . 1 . 2]" 1
315 1 67 SER H 1 67 SER QB 3.830 . 3.830 2.770 2.272 3.433 . 0 0 "[ . 1 . 2]" 1
316 1 67 SER H 1 68 GLY H 5.050 . 5.050 3.680 2.433 4.629 . 0 0 "[ . 1 . 2]" 1
317 1 68 GLY H 1 69 GLU H 5.180 . 5.180 3.191 2.014 4.509 . 0 0 "[ . 1 . 2]" 1
318 1 69 GLU H 1 69 GLU QB 3.640 . 3.640 2.740 2.099 3.405 . 0 0 "[ . 1 . 2]" 1
319 1 69 GLU H 1 69 GLU QG 4.230 . 4.230 3.390 2.360 4.245 0.015 3 0 "[ . 1 . 2]" 1
320 1 69 GLU H 1 70 LYS QB 5.130 . 5.130 4.781 3.766 5.343 0.213 13 0 "[ . 1 . 2]" 1
321 1 69 GLU HA 1 70 LYS H 3.340 . 3.340 2.534 2.150 3.452 0.112 6 0 "[ . 1 . 2]" 1
322 1 69 GLU HA 1 70 LYS QB 5.300 . 5.300 4.577 3.975 5.436 0.136 6 0 "[ . 1 . 2]" 1
323 1 69 GLU QB 1 70 LYS H 4.240 . 4.240 3.541 2.488 4.066 . 0 0 "[ . 1 . 2]" 1
324 1 69 GLU QG 1 70 LYS H 6.300 . 6.300 4.117 1.618 4.789 . 0 0 "[ . 1 . 2]" 1
325 1 70 LYS H 1 70 LYS QD 4.240 . 4.240 3.829 2.469 4.402 0.162 12 0 "[ . 1 . 2]" 1
326 1 70 LYS H 1 70 LYS QG 4.460 . 4.460 3.133 2.050 4.287 . 0 0 "[ . 1 . 2]" 1
327 1 70 LYS HA 1 71 PRO QD 3.570 . 3.570 2.159 1.996 2.416 . 0 0 "[ . 1 . 2]" 1
328 1 70 LYS HA 1 71 PRO QG 5.350 . 5.350 4.075 3.909 4.312 . 0 0 "[ . 1 . 2]" 1
329 1 70 LYS QB 1 71 PRO QD 3.740 . 3.740 2.504 2.062 2.969 . 0 0 "[ . 1 . 2]" 1
330 1 70 LYS QG 1 71 PRO QG 4.600 . 4.600 4.540 3.826 4.832 0.232 12 0 "[ . 1 . 2]" 1
331 1 71 PRO HA 1 72 PHE H 3.320 . 3.320 2.323 2.115 3.463 0.143 20 0 "[ . 1 . 2]" 1
332 1 71 PRO QB 1 73 LYS H 5.030 . 5.030 4.322 2.143 5.202 0.172 20 0 "[ . 1 . 2]" 1
333 1 71 PRO QG 1 72 PHE H 4.890 . 4.890 4.531 2.878 4.868 . 0 0 "[ . 1 . 2]" 1
334 1 71 PRO QG 1 72 PHE QB 6.090 . 6.090 5.606 4.057 6.371 0.281 4 0 "[ . 1 . 2]" 1
335 1 72 PHE H 1 72 PHE QB 3.640 . 3.640 2.460 2.188 2.999 . 0 0 "[ . 1 . 2]" 1
336 1 72 PHE H 1 72 PHE QD 5.000 . 5.000 3.690 1.874 4.539 . 0 0 "[ . 1 . 2]" 1
337 1 72 PHE H 1 73 LYS H 4.240 . 4.240 3.164 1.841 4.400 0.160 12 0 "[ . 1 . 2]" 1
338 1 72 PHE H 1 73 LYS QB 6.100 . 6.100 5.103 3.913 6.066 . 0 0 "[ . 1 . 2]" 1
339 1 72 PHE HA 1 72 PHE QD 4.160 . 4.160 2.915 2.378 3.814 . 0 0 "[ . 1 . 2]" 1
340 1 72 PHE QB 1 73 LYS H 4.420 . 4.420 3.306 1.954 4.067 . 0 0 "[ . 1 . 2]" 1
341 1 72 PHE QD 1 73 LYS H 4.210 . 4.210 3.778 2.816 4.444 0.234 20 0 "[ . 1 . 2]" 1
342 1 72 PHE QD 1 73 LYS QE 5.500 . 5.500 4.731 2.983 5.781 0.281 7 0 "[ . 1 . 2]" 1
343 1 73 LYS H 1 73 LYS QD 5.000 . 5.000 3.927 1.635 5.027 0.027 11 0 "[ . 1 . 2]" 1
344 1 73 LYS H 1 73 LYS QE 5.550 . 5.550 4.287 2.550 5.376 . 0 0 "[ . 1 . 2]" 1
345 1 73 LYS H 1 73 LYS QG 4.990 . 4.990 2.965 1.960 4.353 . 0 0 "[ . 1 . 2]" 1
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