Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
467904 | 2kz0 RC | 16995 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kz0
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 421
_Distance_constraint_stats_list.Viol_count 366
_Distance_constraint_stats_list.Viol_total 51.895
_Distance_constraint_stats_list.Viol_max 0.062
_Distance_constraint_stats_list.Viol_rms 0.0021
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0071
_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 5 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLN 0.007 0.007 3 0 "[ . 1 . 2]"
1 9 SER 0.012 0.007 3 0 "[ . 1 . 2]"
1 10 GLN 0.077 0.010 10 0 "[ . 1 . 2]"
1 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 GLU 0.144 0.013 3 0 "[ . 1 . 2]"
1 13 LEU 0.140 0.016 13 0 "[ . 1 . 2]"
1 14 LEU 0.110 0.013 3 0 "[ . 1 . 2]"
1 15 ILE 0.174 0.019 7 0 "[ . 1 . 2]"
1 16 ARG 0.145 0.017 18 0 "[ . 1 . 2]"
1 17 ASN 0.042 0.016 13 0 "[ . 1 . 2]"
1 18 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 PHE 0.069 0.011 9 0 "[ . 1 . 2]"
1 20 PRO 0.047 0.012 19 0 "[ . 1 . 2]"
1 21 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ALA 0.029 0.008 2 0 "[ . 1 . 2]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 ILE 0.241 0.019 7 0 "[ . 1 . 2]"
1 25 THR 0.036 0.008 15 0 "[ . 1 . 2]"
1 26 VAL 0.006 0.006 20 0 "[ . 1 . 2]"
1 27 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 SER 0.007 0.004 12 0 "[ . 1 . 2]"
1 29 LEU 0.086 0.018 3 0 "[ . 1 . 2]"
1 30 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 TYR 0.078 0.018 3 0 "[ . 1 . 2]"
1 37 SER 0.001 0.001 11 0 "[ . 1 . 2]"
1 39 LYS 0.045 0.008 15 0 "[ . 1 . 2]"
1 40 VAL 0.049 0.010 17 0 "[ . 1 . 2]"
1 41 ILE 0.084 0.015 3 0 "[ . 1 . 2]"
1 42 SER 0.054 0.015 3 0 "[ . 1 . 2]"
1 44 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 45 PHE 0.204 0.020 10 0 "[ . 1 . 2]"
1 46 GLN 0.012 0.010 6 0 "[ . 1 . 2]"
1 48 LYS 0.156 0.023 17 0 "[ . 1 . 2]"
1 49 SER 0.031 0.014 15 0 "[ . 1 . 2]"
1 50 LYS 0.213 0.026 1 0 "[ . 1 . 2]"
1 51 LEU 0.167 0.026 1 0 "[ . 1 . 2]"
1 52 GLU 0.207 0.062 6 0 "[ . 1 . 2]"
1 53 GLN 0.023 0.009 19 0 "[ . 1 . 2]"
1 54 HIS 0.154 0.011 7 0 "[ . 1 . 2]"
1 55 ARG 0.283 0.030 15 0 "[ . 1 . 2]"
1 56 MET 0.224 0.029 1 0 "[ . 1 . 2]"
1 57 ILE 0.346 0.025 2 0 "[ . 1 . 2]"
1 58 TYR 0.026 0.005 14 0 "[ . 1 . 2]"
1 59 LYS 0.005 0.005 10 0 "[ . 1 . 2]"
1 60 VAL 0.016 0.007 6 0 "[ . 1 . 2]"
1 61 LEU 0.097 0.013 5 0 "[ . 1 . 2]"
1 62 ASP 0.075 0.032 19 0 "[ . 1 . 2]"
1 63 GLY 0.174 0.032 19 0 "[ . 1 . 2]"
1 64 LEU 0.098 0.018 19 0 "[ . 1 . 2]"
1 71 ILE 0.420 0.025 2 0 "[ . 1 . 2]"
1 72 GLN 0.001 0.001 11 0 "[ . 1 . 2]"
1 73 THR 0.051 0.010 17 0 "[ . 1 . 2]"
1 74 GLY 0.038 0.008 19 0 "[ . 1 . 2]"
1 75 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 LYS 0.020 0.020 4 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 9 SER HA 1 12 GLU HB2 4.280 . 4.320 2.948 2.022 4.108 . 0 0 "[ . 1 . 2]" 1
2 1 16 ARG HG2 1 20 PRO HA 5.500 . 5.550 5.112 3.144 5.554 0.004 1 0 "[ . 1 . 2]" 1
3 1 25 THR HB 1 39 LYS HB2 3.960 . 4.000 2.879 1.800 3.682 . 0 0 "[ . 1 . 2]" 1
4 1 39 LYS HA 1 40 VAL HB 4.760 . 4.810 4.648 4.541 4.805 . 0 0 "[ . 1 . 2]" 1
5 1 44 GLN HA 1 44 GLN HG2 3.900 . 3.940 2.920 2.378 3.781 . 0 0 "[ . 1 . 2]" 1
6 1 51 LEU HA 1 54 HIS HE1 4.580 . 4.630 4.579 4.109 4.637 0.007 5 0 "[ . 1 . 2]" 1
7 1 52 GLU HA 1 55 ARG HD2 5.500 . 5.550 3.867 2.269 5.405 . 0 0 "[ . 1 . 2]" 1
8 1 52 GLU HA 1 55 ARG HB2 3.160 . 3.190 2.681 2.070 3.193 0.003 7 0 "[ . 1 . 2]" 1
9 1 45 PHE HE1 1 53 GLN HA 3.850 . 3.890 3.674 3.145 3.892 0.002 5 0 "[ . 1 . 2]" 1
10 1 54 HIS HA 1 57 ILE HB 3.900 . 3.940 2.855 2.456 3.259 . 0 0 "[ . 1 . 2]" 1
11 1 55 ARG HA 1 58 TYR HD2 3.870 . 3.910 3.324 1.800 3.913 0.003 12 0 "[ . 1 . 2]" 1
12 1 55 ARG HA 1 55 ARG HD2 5.430 . 5.480 4.439 2.389 4.821 . 0 0 "[ . 1 . 2]" 1
13 1 76 LYS HA 1 76 LYS HD2 5.500 . 5.550 3.426 1.870 4.851 . 0 0 "[ . 1 . 2]" 1
14 1 13 LEU HA 1 16 ARG HB2 4.370 . 4.410 3.339 2.346 3.962 . 0 0 "[ . 1 . 2]" 1
15 1 14 LEU HA 1 17 ASN HB2 4.880 . 4.930 3.012 2.606 3.309 . 0 0 "[ . 1 . 2]" 1
16 1 11 LEU HA 1 14 LEU HB2 4.450 . 4.490 3.154 2.611 3.750 . 0 0 "[ . 1 . 2]" 1
17 1 36 TYR HA 1 36 TYR QD 3.760 . 3.800 2.794 2.522 3.122 . 0 0 "[ . 1 . 2]" 1
18 1 36 TYR HB2 1 36 TYR QD 3.450 . 3.480 2.352 2.280 2.530 . 0 0 "[ . 1 . 2]" 1
19 1 28 SER HA 1 36 TYR QD 3.830 . 3.870 2.144 1.796 3.287 0.004 12 0 "[ . 1 . 2]" 1
20 1 58 TYR HA 1 58 TYR HD1 3.240 . 3.270 2.281 1.838 2.601 . 0 0 "[ . 1 . 2]" 1
21 1 58 TYR HA 1 58 TYR HE1 4.650 . 4.700 4.551 4.295 4.705 0.005 14 0 "[ . 1 . 2]" 1
22 1 19 PHE HA 1 19 PHE HD1 4.260 . 4.300 2.792 2.699 2.931 . 0 0 "[ . 1 . 2]" 1
23 1 40 VAL HB 1 45 PHE HE2 4.240 . 4.280 3.589 2.988 4.235 . 0 0 "[ . 1 . 2]" 1
24 1 50 LYS HE2 1 54 HIS HE1 5.500 . 5.550 4.729 1.965 5.556 0.006 18 0 "[ . 1 . 2]" 1
25 1 19 PHE HA 1 20 PRO HD2 3.770 . 3.810 2.333 1.883 2.705 . 0 0 "[ . 1 . 2]" 1
26 1 5 THR HA 1 6 VAL H 3.440 . 3.470 2.191 2.116 2.538 . 0 0 "[ . 1 . 2]" 1
27 1 5 THR HA 1 5 THR MG 3.700 . 3.740 2.380 2.203 3.226 . 0 0 "[ . 1 . 2]" 1
28 1 5 THR HA 1 6 VAL MG1 5.500 . 5.550 3.839 3.511 5.490 . 0 0 "[ . 1 . 2]" 1
29 1 5 THR HA 1 6 VAL MG2 5.500 . 5.550 4.419 3.567 5.505 . 0 0 "[ . 1 . 2]" 1
30 1 5 THR MG 1 6 VAL H 4.160 . 4.200 3.384 2.507 4.022 . 0 0 "[ . 1 . 2]" 1
31 1 6 VAL HB 1 7 THR H 4.700 . 4.750 3.245 2.063 4.141 . 0 0 "[ . 1 . 2]" 1
32 1 9 SER HA 1 12 GLU HB3 4.280 . 4.320 3.404 2.229 4.325 0.005 15 0 "[ . 1 . 2]" 1
33 1 10 GLN HA 1 13 LEU HB3 3.530 . 3.570 2.553 2.293 2.904 . 0 0 "[ . 1 . 2]" 1
34 1 10 GLN HA 1 13 LEU MD2 4.170 . 4.210 3.215 3.019 3.453 . 0 0 "[ . 1 . 2]" 1
35 1 10 GLN HB3 1 13 LEU MD2 5.370 . 5.420 4.628 4.159 5.421 0.001 12 0 "[ . 1 . 2]" 1
36 1 10 GLN HB2 1 13 LEU MD2 5.370 . 5.420 5.082 3.939 5.430 0.010 10 0 "[ . 1 . 2]" 1
37 1 16 ARG HA 1 19 PHE H 4.420 . 4.460 3.703 3.389 3.915 . 0 0 "[ . 1 . 2]" 1
38 1 16 ARG HA 1 24 ILE MD 3.280 . 3.310 2.529 1.870 3.163 . 0 0 "[ . 1 . 2]" 1
39 1 16 ARG HD2 1 24 ILE MD 4.550 . 4.600 3.501 1.799 4.609 0.009 19 0 "[ . 1 . 2]" 1
40 1 16 ARG HD3 1 24 ILE MD 4.550 . 4.600 2.868 1.968 4.131 . 0 0 "[ . 1 . 2]" 1
41 1 17 ASN H 1 17 ASN HB2 3.840 . 3.880 2.322 2.216 2.557 . 0 0 "[ . 1 . 2]" 1
42 1 17 ASN H 1 17 ASN HB3 3.840 . 3.880 3.579 3.512 3.663 . 0 0 "[ . 1 . 2]" 1
43 1 14 LEU HA 1 17 ASN HB3 4.880 . 4.930 4.600 4.172 4.929 . 0 0 "[ . 1 . 2]" 1
44 1 18 ALA MB 1 19 PHE HD2 3.830 . 3.870 2.731 2.541 2.912 . 0 0 "[ . 1 . 2]" 1
45 1 15 ILE HA 1 18 ALA MB 4.030 . 4.070 2.554 2.094 2.971 . 0 0 "[ . 1 . 2]" 1
46 1 15 ILE MG 1 19 PHE HB3 4.640 . 4.690 4.530 4.149 4.694 0.004 5 0 "[ . 1 . 2]" 1
47 1 15 ILE MG 1 19 PHE HB2 4.640 . 4.690 3.130 2.844 3.344 . 0 0 "[ . 1 . 2]" 1
48 1 16 ARG HG3 1 20 PRO HA 5.500 . 5.550 4.142 3.180 5.562 0.012 19 0 "[ . 1 . 2]" 1
49 1 19 PHE HB2 1 22 ALA MB 3.980 . 4.020 2.232 1.893 2.744 . 0 0 "[ . 1 . 2]" 1
50 1 19 PHE HB3 1 22 ALA MB 3.980 . 4.020 2.244 1.927 2.522 . 0 0 "[ . 1 . 2]" 1
51 1 15 ILE MG 1 22 ALA MB 3.860 . 3.900 2.908 2.216 3.908 0.008 2 0 "[ . 1 . 2]" 1
52 1 22 ALA MB 1 40 VAL MG1 3.430 . 3.460 2.155 1.796 3.157 0.004 13 0 "[ . 1 . 2]" 1
53 1 23 GLU H 1 23 GLU HB3 4.020 . 4.060 3.102 2.444 3.656 . 0 0 "[ . 1 . 2]" 1
54 1 24 ILE HB 1 24 ILE MD 3.430 . 3.460 2.444 2.299 3.245 . 0 0 "[ . 1 . 2]" 1
55 1 16 ARG H 1 24 ILE MD 4.470 . 4.510 2.853 2.291 4.220 . 0 0 "[ . 1 . 2]" 1
56 1 24 ILE H 1 24 ILE MD 4.760 . 4.810 3.017 1.864 3.744 . 0 0 "[ . 1 . 2]" 1
57 1 16 ARG HG2 1 24 ILE MD 5.190 . 5.240 3.575 1.809 4.536 . 0 0 "[ . 1 . 2]" 1
58 1 16 ARG HG3 1 24 ILE MD 5.190 . 5.240 4.074 3.117 4.947 . 0 0 "[ . 1 . 2]" 1
59 1 15 ILE MG 1 24 ILE MD 2.880 . 2.910 2.374 1.902 2.708 . 0 0 "[ . 1 . 2]" 1
60 1 24 ILE MD 1 24 ILE MG 3.160 . 3.190 2.354 1.926 3.203 0.013 1 0 "[ . 1 . 2]" 1
61 1 24 ILE MG 1 25 THR H 4.360 . 4.400 3.035 2.721 3.217 . 0 0 "[ . 1 . 2]" 1
62 1 24 ILE H 1 24 ILE MG 4.520 . 4.570 3.795 3.740 3.848 . 0 0 "[ . 1 . 2]" 1
63 1 15 ILE HB 1 24 ILE MG 4.170 . 4.210 3.240 2.394 3.719 . 0 0 "[ . 1 . 2]" 1
64 1 25 THR HA 1 25 THR MG 3.630 . 3.670 2.335 2.284 2.400 . 0 0 "[ . 1 . 2]" 1
65 1 24 ILE MG 1 25 THR HA 4.810 . 4.860 3.761 3.463 4.256 . 0 0 "[ . 1 . 2]" 1
66 1 27 THR H 1 27 THR HB 4.020 . 4.060 2.691 2.537 3.178 . 0 0 "[ . 1 . 2]" 1
67 1 25 THR HB 1 39 LYS HB3 3.960 . 4.000 2.357 1.801 3.435 . 0 0 "[ . 1 . 2]" 1
68 1 29 LEU HA 1 29 LEU MD1 4.340 . 4.380 2.982 1.888 4.107 . 0 0 "[ . 1 . 2]" 1
69 1 29 LEU HA 1 29 LEU MD2 4.340 . 4.380 3.280 1.963 3.803 . 0 0 "[ . 1 . 2]" 1
70 1 36 TYR HB2 1 37 SER H 4.570 . 4.620 3.761 3.269 4.241 . 0 0 "[ . 1 . 2]" 1
71 1 29 LEU H 1 36 TYR HA 4.420 . 4.460 3.206 2.494 4.164 . 0 0 "[ . 1 . 2]" 1
72 1 41 ILE H 1 41 ILE MG 4.610 . 4.660 3.811 3.779 3.839 . 0 0 "[ . 1 . 2]" 1
73 1 41 ILE H 1 41 ILE HG12 4.540 . 4.590 2.718 2.267 3.826 . 0 0 "[ . 1 . 2]" 1
74 1 41 ILE MD 1 42 SER H 4.750 . 4.800 3.943 3.590 4.815 0.015 3 0 "[ . 1 . 2]" 1
75 1 41 ILE MD 1 74 GLY H 4.490 . 4.530 3.223 2.113 4.536 0.006 3 0 "[ . 1 . 2]" 1
76 1 39 LYS HE2 1 41 ILE MD 5.240 . 5.290 3.821 1.907 5.297 0.007 12 0 "[ . 1 . 2]" 1
77 1 39 LYS HE3 1 41 ILE MD 5.240 . 5.290 3.862 2.073 5.055 . 0 0 "[ . 1 . 2]" 1
78 1 44 GLN HA 1 44 GLN HG3 3.900 . 3.940 3.276 2.487 3.787 . 0 0 "[ . 1 . 2]" 1
79 1 44 GLN HA 1 46 GLN H 4.620 . 4.670 3.761 3.335 3.997 . 0 0 "[ . 1 . 2]" 1
80 1 30 VAL H 1 30 VAL HB 4.030 . 4.070 3.024 2.555 3.979 . 0 0 "[ . 1 . 2]" 1
81 1 46 GLN H 1 46 GLN HG3 4.740 . 4.790 4.086 2.565 4.661 . 0 0 "[ . 1 . 2]" 1
82 1 52 GLU HA 1 55 ARG HD3 5.500 . 5.550 3.839 2.048 5.557 0.007 20 0 "[ . 1 . 2]" 1
83 1 52 GLU H 1 52 GLU HB2 3.910 . 3.950 2.477 2.133 2.606 . 0 0 "[ . 1 . 2]" 1
84 1 52 GLU H 1 52 GLU HG3 4.370 . 4.410 3.215 1.930 4.410 0.000 20 0 "[ . 1 . 2]" 1
85 1 52 GLU H 1 52 GLU HG2 4.370 . 4.410 3.216 1.975 4.405 . 0 0 "[ . 1 . 2]" 1
86 1 54 HIS HA 1 57 ILE MG 4.570 . 4.620 4.177 3.776 4.571 . 0 0 "[ . 1 . 2]" 1
87 1 55 ARG HA 1 58 TYR H 4.570 . 4.620 3.588 3.116 4.143 . 0 0 "[ . 1 . 2]" 1
88 1 55 ARG HA 1 55 ARG HD3 5.430 . 5.480 4.295 2.304 4.796 . 0 0 "[ . 1 . 2]" 1
89 1 55 ARG HB3 1 56 MET HA 3.970 . 4.010 3.993 3.841 4.039 0.029 1 0 "[ . 1 . 2]" 1
90 1 56 MET HB2 1 57 ILE H 4.560 . 4.610 2.750 2.372 3.918 . 0 0 "[ . 1 . 2]" 1
91 1 56 MET HB3 1 57 ILE H 4.560 . 4.610 3.565 3.355 4.054 . 0 0 "[ . 1 . 2]" 1
92 1 45 PHE HE1 1 56 MET ME 3.560 . 3.600 2.788 2.229 3.603 0.003 6 0 "[ . 1 . 2]" 1
93 1 56 MET H 1 56 MET HG3 4.110 . 4.150 2.852 2.268 3.758 . 0 0 "[ . 1 . 2]" 1
94 1 57 ILE HA 1 60 VAL H 4.640 . 4.690 3.482 3.247 3.641 . 0 0 "[ . 1 . 2]" 1
95 1 57 ILE HA 1 57 ILE MG 3.480 . 3.510 2.427 2.345 2.510 . 0 0 "[ . 1 . 2]" 1
96 1 57 ILE HG12 1 57 ILE MG 3.650 . 3.690 2.696 2.286 3.204 . 0 0 "[ . 1 . 2]" 1
97 1 57 ILE HG13 1 57 ILE MG 3.650 . 3.690 2.847 2.294 3.213 . 0 0 "[ . 1 . 2]" 1
98 1 57 ILE MG 1 61 LEU HG 4.150 . 4.190 3.191 2.379 4.198 0.008 6 0 "[ . 1 . 2]" 1
99 1 57 ILE MG 1 71 ILE HB 4.310 . 4.350 3.445 2.158 4.309 . 0 0 "[ . 1 . 2]" 1
100 1 57 ILE MD 1 57 ILE MG 3.250 . 3.280 1.998 1.896 2.092 . 0 0 "[ . 1 . 2]" 1
101 1 58 TYR HA 1 61 LEU H 4.660 . 4.710 3.834 3.342 4.271 . 0 0 "[ . 1 . 2]" 1
102 1 57 ILE MG 1 58 TYR HA 4.080 . 4.120 3.386 3.151 3.726 . 0 0 "[ . 1 . 2]" 1
103 1 58 TYR H 1 58 TYR HB2 4.170 . 4.210 2.462 2.334 2.676 . 0 0 "[ . 1 . 2]" 1
104 1 59 LYS HA 1 62 ASP H 5.340 . 5.390 3.811 3.060 4.484 . 0 0 "[ . 1 . 2]" 1
105 1 60 VAL HA 1 60 VAL MG1 3.420 . 3.450 2.859 2.338 3.224 . 0 0 "[ . 1 . 2]" 1
106 1 60 VAL HA 1 60 VAL MG2 3.420 . 3.450 2.467 2.267 3.220 . 0 0 "[ . 1 . 2]" 1
107 1 60 VAL H 1 60 VAL MG2 4.210 . 4.250 3.084 2.032 3.844 . 0 0 "[ . 1 . 2]" 1
108 1 60 VAL H 1 60 VAL MG1 4.210 . 4.250 2.624 1.914 3.787 . 0 0 "[ . 1 . 2]" 1
109 1 62 ASP HA 1 63 GLY H 3.420 . 3.450 2.583 2.100 3.482 0.032 19 0 "[ . 1 . 2]" 1
110 1 62 ASP H 1 62 ASP HB2 4.110 . 4.150 2.921 2.453 3.577 . 0 0 "[ . 1 . 2]" 1
111 1 62 ASP H 1 62 ASP HB3 4.110 . 4.150 3.197 2.337 4.143 . 0 0 "[ . 1 . 2]" 1
112 1 57 ILE MD 1 71 ILE HB 4.640 . 4.690 4.296 3.457 4.695 0.005 3 0 "[ . 1 . 2]" 1
113 1 57 ILE MG 1 71 ILE MG 3.150 . 3.180 2.016 1.782 3.190 0.018 16 0 "[ . 1 . 2]" 1
114 1 45 PHE HE1 1 71 ILE MD 5.440 . 5.490 4.935 4.100 5.396 . 0 0 "[ . 1 . 2]" 1
115 1 45 PHE HE2 1 71 ILE MD 5.500 . 5.550 5.166 4.715 5.554 0.004 5 0 "[ . 1 . 2]" 1
116 1 45 PHE HZ 1 71 ILE MD 4.190 . 4.230 4.204 3.994 4.250 0.020 10 0 "[ . 1 . 2]" 1
117 1 57 ILE HA 1 71 ILE MD 4.340 . 4.380 3.720 2.201 4.390 0.010 19 0 "[ . 1 . 2]" 1
118 1 71 ILE MD 1 71 ILE MG 3.390 . 3.420 2.468 1.914 3.246 . 0 0 "[ . 1 . 2]" 1
119 1 40 VAL H 1 73 THR HA 3.850 . 3.890 2.974 2.435 3.494 . 0 0 "[ . 1 . 2]" 1
120 1 73 THR HA 1 73 THR MG 3.330 . 3.360 2.260 2.203 2.353 . 0 0 "[ . 1 . 2]" 1
121 1 73 THR HB 1 74 GLY H 4.330 . 4.370 3.205 1.946 4.174 . 0 0 "[ . 1 . 2]" 1
122 1 73 THR H 1 73 THR MG 4.320 . 4.360 3.155 2.644 3.874 . 0 0 "[ . 1 . 2]" 1
123 1 40 VAL H 1 73 THR MG 4.610 . 4.660 3.444 2.278 4.518 . 0 0 "[ . 1 . 2]" 1
124 1 45 PHE HE1 1 73 THR MG 4.460 . 4.500 3.177 2.563 3.824 . 0 0 "[ . 1 . 2]" 1
125 1 40 VAL HB 1 73 THR MG 3.890 . 3.930 2.377 1.799 3.330 0.001 19 0 "[ . 1 . 2]" 1
126 1 40 VAL MG1 1 73 THR MG 3.390 . 3.420 3.280 2.762 3.430 0.010 17 0 "[ . 1 . 2]" 1
127 1 76 LYS HA 1 76 LYS HD3 5.500 . 5.550 4.035 2.113 5.543 . 0 0 "[ . 1 . 2]" 1
128 1 12 GLU HA 1 24 ILE MG 3.390 . 3.420 2.716 1.801 3.348 . 0 0 "[ . 1 . 2]" 1
129 1 12 GLU H 1 12 GLU HB3 3.890 . 3.930 3.091 2.548 3.611 . 0 0 "[ . 1 . 2]" 1
130 1 12 GLU HB2 1 14 LEU H 5.500 . 5.550 5.301 4.829 5.563 0.013 3 0 "[ . 1 . 2]" 1
131 1 12 GLU HB3 1 14 LEU H 5.500 . 5.550 5.113 4.676 5.559 0.009 19 0 "[ . 1 . 2]" 1
132 1 12 GLU HB3 1 24 ILE MG 5.500 . 5.550 4.182 2.611 5.305 . 0 0 "[ . 1 . 2]" 1
133 1 12 GLU HB2 1 24 ILE MG 5.500 . 5.550 4.202 2.493 5.137 . 0 0 "[ . 1 . 2]" 1
134 1 12 GLU H 1 12 GLU HG3 4.480 . 4.520 3.713 2.010 4.514 . 0 0 "[ . 1 . 2]" 1
135 1 12 GLU H 1 12 GLU HG2 4.480 . 4.520 3.879 2.145 4.511 . 0 0 "[ . 1 . 2]" 1
136 1 12 GLU HG3 1 24 ILE MG 4.650 . 4.700 3.498 1.814 4.705 0.005 14 0 "[ . 1 . 2]" 1
137 1 12 GLU HG2 1 24 ILE MG 4.650 . 4.700 2.941 2.100 4.175 . 0 0 "[ . 1 . 2]" 1
138 1 13 LEU MD2 1 14 LEU HB2 4.490 . 4.530 3.426 3.040 3.666 . 0 0 "[ . 1 . 2]" 1
139 1 13 LEU MD2 1 14 LEU HB3 4.490 . 4.530 4.438 4.138 4.536 0.006 18 0 "[ . 1 . 2]" 1
140 1 13 LEU HA 1 16 ARG HB3 4.370 . 4.410 2.911 2.304 4.000 . 0 0 "[ . 1 . 2]" 1
141 1 13 LEU MD2 1 14 LEU HA 3.210 . 3.240 2.548 2.367 2.712 . 0 0 "[ . 1 . 2]" 1
142 1 13 LEU H 1 13 LEU HB3 4.070 . 4.110 2.360 2.269 2.483 . 0 0 "[ . 1 . 2]" 1
143 1 13 LEU MD2 1 14 LEU H 4.450 . 4.490 2.889 2.506 3.019 . 0 0 "[ . 1 . 2]" 1
144 1 22 ALA MB 1 42 SER HB2 4.300 . 4.340 2.596 1.846 4.166 . 0 0 "[ . 1 . 2]" 1
145 1 40 VAL MG1 1 42 SER HB2 4.220 . 4.260 3.146 2.658 3.608 . 0 0 "[ . 1 . 2]" 1
146 1 40 VAL MG1 1 42 SER HB3 4.220 . 4.260 3.474 2.726 4.231 . 0 0 "[ . 1 . 2]" 1
147 1 22 ALA MB 1 42 SER HB3 4.300 . 4.340 3.268 2.717 3.697 . 0 0 "[ . 1 . 2]" 1
148 1 61 LEU H 1 61 LEU HG 4.590 . 4.640 3.678 2.506 4.648 0.008 18 0 "[ . 1 . 2]" 1
149 1 57 ILE MG 1 61 LEU HB2 4.320 . 4.360 3.085 2.669 3.444 . 0 0 "[ . 1 . 2]" 1
150 1 57 ILE MG 1 61 LEU HB3 4.320 . 4.360 4.014 2.621 4.373 0.013 5 0 "[ . 1 . 2]" 1
151 1 11 LEU HA 1 14 LEU HB3 4.450 . 4.490 2.700 2.316 3.001 . 0 0 "[ . 1 . 2]" 1
152 1 11 LEU HA 1 11 LEU MD1 4.550 . 4.600 2.892 1.933 3.839 . 0 0 "[ . 1 . 2]" 1
153 1 11 LEU HA 1 11 LEU MD2 4.550 . 4.600 3.026 1.883 4.066 . 0 0 "[ . 1 . 2]" 1
154 1 15 ILE HA 1 19 PHE H 4.350 . 4.390 3.603 3.385 3.832 . 0 0 "[ . 1 . 2]" 1
155 1 15 ILE HA 1 15 ILE MG 3.590 . 3.630 2.407 2.337 2.478 . 0 0 "[ . 1 . 2]" 1
156 1 15 ILE MG 1 19 PHE H 4.340 . 4.380 3.651 3.366 3.989 . 0 0 "[ . 1 . 2]" 1
157 1 15 ILE MG 1 19 PHE HD2 3.660 . 3.700 2.840 2.099 3.507 . 0 0 "[ . 1 . 2]" 1
158 1 15 ILE MG 1 40 VAL HB 5.070 . 5.120 4.615 4.165 5.125 0.005 10 0 "[ . 1 . 2]" 1
159 1 15 ILE MG 1 40 VAL MG2 2.970 . 3.000 2.468 1.898 3.000 . 0 0 "[ . 1 . 2]" 1
160 1 15 ILE HA 1 15 ILE MD 4.500 . 4.540 2.919 1.961 3.878 . 0 0 "[ . 1 . 2]" 1
161 1 15 ILE HB 1 16 ARG H 4.530 . 4.580 2.665 2.495 2.811 . 0 0 "[ . 1 . 2]" 1
162 1 15 ILE HB 1 24 ILE MD 4.180 . 4.220 2.385 1.807 4.077 . 0 0 "[ . 1 . 2]" 1
163 1 25 THR MG 1 26 VAL H 3.790 . 3.830 3.048 2.686 3.240 . 0 0 "[ . 1 . 2]" 1
164 1 28 SER H 1 28 SER HB2 4.170 . 4.210 3.017 2.487 3.636 . 0 0 "[ . 1 . 2]" 1
165 1 40 VAL MG1 1 45 PHE HE2 3.830 . 3.870 2.193 1.882 2.961 . 0 0 "[ . 1 . 2]" 1
166 1 40 VAL MG1 1 45 PHE HZ 4.820 . 4.870 3.536 3.028 4.300 . 0 0 "[ . 1 . 2]" 1
167 1 15 ILE MG 1 40 VAL MG1 3.930 . 3.970 2.672 2.301 3.220 . 0 0 "[ . 1 . 2]" 1
168 1 36 TYR QD 1 37 SER H 4.330 . 4.370 3.942 3.336 4.256 . 0 0 "[ . 1 . 2]" 1
169 1 36 TYR HB3 1 36 TYR QE 4.970 . 5.020 4.435 4.393 4.474 . 0 0 "[ . 1 . 2]" 1
170 1 58 TYR H 1 58 TYR HD1 5.310 . 5.360 4.221 3.282 4.743 . 0 0 "[ . 1 . 2]" 1
171 1 58 TYR H 1 58 TYR HD2 5.500 . 5.550 4.258 3.174 4.923 . 0 0 "[ . 1 . 2]" 1
172 1 19 PHE H 1 19 PHE HD2 4.260 . 4.300 3.186 2.846 3.402 . 0 0 "[ . 1 . 2]" 1
173 1 42 SER H 1 45 PHE HD2 4.400 . 4.440 2.921 2.369 3.627 . 0 0 "[ . 1 . 2]" 1
174 1 45 PHE HE2 1 73 THR MG 4.130 . 4.170 3.540 2.947 4.156 . 0 0 "[ . 1 . 2]" 1
175 1 45 PHE HZ 1 73 THR MG 3.890 . 3.930 3.318 2.562 3.936 0.006 1 0 "[ . 1 . 2]" 1
176 1 50 LYS HE3 1 54 HIS HE1 5.500 . 5.550 4.881 3.186 5.561 0.011 7 0 "[ . 1 . 2]" 1
177 1 6 VAL H 1 6 VAL MG1 4.650 . 4.700 2.514 1.945 3.800 . 0 0 "[ . 1 . 2]" 1
178 1 6 VAL H 1 6 VAL MG2 4.650 . 4.700 2.763 1.910 4.002 . 0 0 "[ . 1 . 2]" 1
179 1 8 GLN H 1 9 SER H 4.440 . 4.480 3.633 2.497 4.487 0.007 3 0 "[ . 1 . 2]" 1
180 1 9 SER H 1 9 SER HB2 4.030 . 4.070 2.776 2.368 3.553 . 0 0 "[ . 1 . 2]" 1
181 1 9 SER H 1 9 SER HB3 4.030 . 4.070 3.200 2.635 3.591 . 0 0 "[ . 1 . 2]" 1
182 1 10 GLN H 1 10 GLN HB3 3.750 . 3.790 3.186 2.503 3.619 . 0 0 "[ . 1 . 2]" 1
183 1 10 GLN H 1 10 GLN HB2 3.750 . 3.790 2.689 2.398 3.622 . 0 0 "[ . 1 . 2]" 1
184 1 9 SER HB2 1 10 GLN H 4.720 . 4.770 3.129 2.386 3.903 . 0 0 "[ . 1 . 2]" 1
185 1 9 SER HB3 1 10 GLN H 4.720 . 4.770 3.672 2.628 4.216 . 0 0 "[ . 1 . 2]" 1
186 1 9 SER H 1 10 GLN H 3.870 . 3.910 2.733 2.576 2.988 . 0 0 "[ . 1 . 2]" 1
187 1 16 ARG H 1 19 PHE H 4.620 . 4.670 4.650 4.590 4.681 0.011 9 0 "[ . 1 . 2]" 1
188 1 16 ARG H 1 16 ARG HB2 4.020 . 4.060 2.425 2.125 2.639 . 0 0 "[ . 1 . 2]" 1
189 1 16 ARG H 1 16 ARG HB3 4.020 . 4.060 2.786 2.413 3.597 . 0 0 "[ . 1 . 2]" 1
190 1 16 ARG H 1 17 ASN H 4.470 . 4.510 2.621 2.526 2.688 . 0 0 "[ . 1 . 2]" 1
191 1 18 ALA H 1 19 PHE H 3.120 . 3.150 2.598 2.436 2.716 . 0 0 "[ . 1 . 2]" 1
192 1 17 ASN H 1 18 ALA H 3.610 . 3.650 2.432 2.362 2.522 . 0 0 "[ . 1 . 2]" 1
193 1 17 ASN HB2 1 18 ALA H 4.090 . 4.130 2.886 2.504 3.101 . 0 0 "[ . 1 . 2]" 1
194 1 17 ASN HB3 1 18 ALA H 4.090 . 4.130 3.599 3.288 3.887 . 0 0 "[ . 1 . 2]" 1
195 1 18 ALA H 1 18 ALA MB 2.990 . 3.020 2.255 2.243 2.273 . 0 0 "[ . 1 . 2]" 1
196 1 15 ILE MG 1 18 ALA H 5.190 . 5.240 4.652 4.362 4.908 . 0 0 "[ . 1 . 2]" 1
197 1 18 ALA MB 1 19 PHE H 4.030 . 4.070 2.416 2.261 2.618 . 0 0 "[ . 1 . 2]" 1
198 1 21 GLU H 1 22 ALA H 3.270 . 3.300 2.540 2.244 2.971 . 0 0 "[ . 1 . 2]" 1
199 1 21 GLU HB2 1 22 ALA H 5.160 . 5.210 3.955 3.352 4.471 . 0 0 "[ . 1 . 2]" 1
200 1 21 GLU HB3 1 22 ALA H 5.160 . 5.210 4.408 4.092 4.605 . 0 0 "[ . 1 . 2]" 1
201 1 22 ALA H 1 22 ALA MB 3.190 . 3.220 2.397 2.276 2.572 . 0 0 "[ . 1 . 2]" 1
202 1 22 ALA HA 1 23 GLU H 3.080 . 3.110 2.182 2.114 2.384 . 0 0 "[ . 1 . 2]" 1
203 1 23 GLU H 1 23 GLU HB2 4.020 . 4.060 2.525 2.226 2.945 . 0 0 "[ . 1 . 2]" 1
204 1 22 ALA MB 1 23 GLU H 3.380 . 3.410 2.914 2.432 3.089 . 0 0 "[ . 1 . 2]" 1
205 1 23 GLU H 1 41 ILE HB 3.660 . 3.700 3.064 2.613 3.529 . 0 0 "[ . 1 . 2]" 1
206 1 23 GLU HA 1 24 ILE H 2.930 . 2.960 2.148 2.092 2.219 . 0 0 "[ . 1 . 2]" 1
207 1 24 ILE H 1 24 ILE HB 3.460 . 3.490 2.603 2.402 2.946 . 0 0 "[ . 1 . 2]" 1
208 1 15 ILE MG 1 24 ILE H 4.890 . 4.940 4.917 4.698 4.959 0.019 7 0 "[ . 1 . 2]" 1
209 1 25 THR HA 1 26 VAL H 3.240 . 3.270 2.164 2.144 2.185 . 0 0 "[ . 1 . 2]" 1
210 1 26 VAL H 1 26 VAL HB 3.730 . 3.770 3.144 2.529 3.686 . 0 0 "[ . 1 . 2]" 1
211 1 26 VAL H 1 26 VAL MG1 4.370 . 4.410 2.930 1.943 3.835 . 0 0 "[ . 1 . 2]" 1
212 1 26 VAL H 1 26 VAL MG2 4.370 . 4.410 2.304 1.834 3.812 . 0 0 "[ . 1 . 2]" 1
213 1 28 SER H 1 28 SER HB3 4.170 . 4.210 3.172 2.493 3.660 . 0 0 "[ . 1 . 2]" 1
214 1 27 THR MG 1 28 SER H 4.250 . 4.290 3.109 2.457 4.204 . 0 0 "[ . 1 . 2]" 1
215 1 30 VAL H 1 30 VAL MG1 4.500 . 4.540 2.899 1.868 4.029 . 0 0 "[ . 1 . 2]" 1
216 1 30 VAL H 1 30 VAL MG2 4.500 . 4.540 2.752 1.865 4.025 . 0 0 "[ . 1 . 2]" 1
217 1 36 TYR HA 1 37 SER H 3.210 . 3.240 2.329 2.124 2.566 . 0 0 "[ . 1 . 2]" 1
218 1 36 TYR HB3 1 37 SER H 3.870 . 3.910 2.728 2.100 3.306 . 0 0 "[ . 1 . 2]" 1
219 1 39 LYS HA 1 40 VAL H 3.340 . 3.370 2.122 2.085 2.167 . 0 0 "[ . 1 . 2]" 1
220 1 40 VAL H 1 40 VAL HB 3.990 . 4.030 2.596 2.474 2.703 . 0 0 "[ . 1 . 2]" 1
221 1 39 LYS HG2 1 40 VAL H 5.500 . 5.550 3.757 2.562 4.753 . 0 0 "[ . 1 . 2]" 1
222 1 39 LYS HG3 1 40 VAL H 5.500 . 5.550 4.201 3.397 5.240 . 0 0 "[ . 1 . 2]" 1
223 1 40 VAL H 1 40 VAL MG2 3.880 . 3.920 2.485 2.248 2.721 . 0 0 "[ . 1 . 2]" 1
224 1 40 VAL HA 1 41 ILE H 3.130 . 3.160 2.152 2.126 2.175 . 0 0 "[ . 1 . 2]" 1
225 1 41 ILE H 1 41 ILE HB 3.710 . 3.750 2.550 2.470 2.675 . 0 0 "[ . 1 . 2]" 1
226 1 22 ALA MB 1 41 ILE H 4.230 . 4.270 3.816 3.365 4.271 0.001 1 0 "[ . 1 . 2]" 1
227 1 41 ILE H 1 41 ILE HG13 4.540 . 4.590 3.748 2.637 4.008 . 0 0 "[ . 1 . 2]" 1
228 1 40 VAL MG2 1 41 ILE H 4.710 . 4.760 4.194 4.018 4.276 . 0 0 "[ . 1 . 2]" 1
229 1 40 VAL MG1 1 41 ILE H 4.200 . 4.240 3.114 2.772 3.226 . 0 0 "[ . 1 . 2]" 1
230 1 41 ILE HA 1 42 SER H 3.480 . 3.510 2.157 2.112 2.213 . 0 0 "[ . 1 . 2]" 1
231 1 41 ILE MG 1 42 SER H 4.400 . 4.440 3.056 2.424 3.351 . 0 0 "[ . 1 . 2]" 1
232 1 44 GLN H 1 45 PHE H 3.660 . 3.700 2.518 2.377 2.652 . 0 0 "[ . 1 . 2]" 1
233 1 45 PHE H 1 46 GLN H 3.260 . 3.290 2.247 2.006 2.448 . 0 0 "[ . 1 . 2]" 1
234 1 45 PHE H 1 45 PHE HB2 3.960 . 4.000 2.407 2.169 2.535 . 0 0 "[ . 1 . 2]" 1
235 1 45 PHE H 1 45 PHE HB3 3.960 . 4.000 3.632 3.428 3.719 . 0 0 "[ . 1 . 2]" 1
236 1 46 GLN H 1 46 GLN HG2 4.740 . 4.790 4.009 1.961 4.800 0.010 6 0 "[ . 1 . 2]" 1
237 1 48 LYS H 1 48 LYS HD2 4.540 . 4.590 3.906 2.391 4.599 0.009 2 0 "[ . 1 . 2]" 1
238 1 48 LYS H 1 48 LYS HD3 4.540 . 4.590 3.791 2.619 4.600 0.010 10 0 "[ . 1 . 2]" 1
239 1 48 LYS H 1 48 LYS HG2 4.570 . 4.620 3.134 1.989 4.477 . 0 0 "[ . 1 . 2]" 1
240 1 48 LYS H 1 48 LYS HG3 4.570 . 4.620 3.698 2.283 4.396 . 0 0 "[ . 1 . 2]" 1
241 1 48 LYS HB2 1 49 SER H 4.210 . 4.250 3.866 2.882 4.264 0.014 15 0 "[ . 1 . 2]" 1
242 1 48 LYS HB3 1 49 SER H 4.210 . 4.250 2.828 2.026 3.232 . 0 0 "[ . 1 . 2]" 1
243 1 52 GLU H 1 53 GLN H 3.600 . 3.640 2.715 2.600 2.819 . 0 0 "[ . 1 . 2]" 1
244 1 51 LEU H 1 52 GLU H 3.740 . 3.780 2.746 2.619 2.895 . 0 0 "[ . 1 . 2]" 1
245 1 52 GLU H 1 52 GLU HB3 3.910 . 3.950 3.382 2.264 3.611 . 0 0 "[ . 1 . 2]" 1
246 1 54 HIS H 1 54 HIS HB2 4.170 . 4.210 2.496 2.356 2.592 . 0 0 "[ . 1 . 2]" 1
247 1 54 HIS H 1 54 HIS HB3 4.170 . 4.210 3.616 3.591 3.641 . 0 0 "[ . 1 . 2]" 1
248 1 52 GLU HA 1 55 ARG H 4.270 . 4.310 3.540 3.162 3.722 . 0 0 "[ . 1 . 2]" 1
249 1 50 LYS HA 1 53 GLN H 4.600 . 4.650 3.411 3.099 3.739 . 0 0 "[ . 1 . 2]" 1
250 1 55 ARG H 1 55 ARG HB2 2.980 . 3.010 2.291 2.064 2.441 . 0 0 "[ . 1 . 2]" 1
251 1 55 ARG H 1 56 MET H 3.790 . 3.830 2.774 2.640 2.866 . 0 0 "[ . 1 . 2]" 1
252 1 56 MET H 1 57 ILE H 3.590 . 3.630 2.729 2.599 2.869 . 0 0 "[ . 1 . 2]" 1
253 1 56 MET H 1 56 MET HG2 4.110 . 4.150 3.017 2.078 3.608 . 0 0 "[ . 1 . 2]" 1
254 1 55 ARG HB2 1 56 MET H 4.000 . 4.040 2.695 2.341 3.501 . 0 0 "[ . 1 . 2]" 1
255 1 55 ARG HB3 1 56 MET H 4.430 . 4.470 3.168 2.531 3.449 . 0 0 "[ . 1 . 2]" 1
256 1 57 ILE H 1 57 ILE HB 3.380 . 3.410 2.537 2.416 2.629 . 0 0 "[ . 1 . 2]" 1
257 1 57 ILE H 1 57 ILE HG12 4.390 . 4.430 2.917 2.086 3.520 . 0 0 "[ . 1 . 2]" 1
258 1 57 ILE H 1 57 ILE HG13 4.390 . 4.430 2.732 1.935 3.778 . 0 0 "[ . 1 . 2]" 1
259 1 57 ILE H 1 57 ILE MG 4.210 . 4.250 3.773 3.749 3.790 . 0 0 "[ . 1 . 2]" 1
260 1 58 TYR H 1 59 LYS H 3.790 . 3.830 2.666 2.596 2.890 . 0 0 "[ . 1 . 2]" 1
261 1 57 ILE H 1 58 TYR H 3.490 . 3.520 2.714 2.581 2.892 . 0 0 "[ . 1 . 2]" 1
262 1 58 TYR H 1 58 TYR HB3 4.170 . 4.210 3.023 2.424 3.622 . 0 0 "[ . 1 . 2]" 1
263 1 57 ILE HB 1 58 TYR H 3.660 . 3.700 2.549 2.378 2.692 . 0 0 "[ . 1 . 2]" 1
264 1 57 ILE MG 1 58 TYR H 4.310 . 4.350 3.352 3.079 3.592 . 0 0 "[ . 1 . 2]" 1
265 1 59 LYS H 1 59 LYS HB2 4.060 . 4.100 2.463 2.246 2.728 . 0 0 "[ . 1 . 2]" 1
266 1 59 LYS H 1 59 LYS HB3 4.060 . 4.100 3.076 2.458 3.645 . 0 0 "[ . 1 . 2]" 1
267 1 59 LYS H 1 60 VAL H 3.890 . 3.930 2.584 2.465 2.789 . 0 0 "[ . 1 . 2]" 1
268 1 60 VAL H 1 60 VAL HB 3.770 . 3.810 2.746 2.432 3.677 . 0 0 "[ . 1 . 2]" 1
269 1 59 LYS HB2 1 60 VAL H 4.460 . 4.500 3.315 2.346 4.022 . 0 0 "[ . 1 . 2]" 1
270 1 59 LYS HB3 1 60 VAL H 4.460 . 4.500 3.074 2.420 3.934 . 0 0 "[ . 1 . 2]" 1
271 1 57 ILE MG 1 60 VAL H 5.180 . 5.230 4.739 4.590 4.881 . 0 0 "[ . 1 . 2]" 1
272 1 63 GLY H 1 64 LEU H 4.220 . 4.260 3.511 2.162 4.278 0.018 19 0 "[ . 1 . 2]" 1
273 1 71 ILE H 1 71 ILE HB 4.030 . 4.070 3.133 2.902 3.872 . 0 0 "[ . 1 . 2]" 1
274 1 75 CYS HA 1 76 LYS H 3.390 . 3.420 2.223 2.107 2.422 . 0 0 "[ . 1 . 2]" 1
275 1 75 CYS HB2 1 76 LYS H 4.850 . 4.900 3.877 2.434 4.394 . 0 0 "[ . 1 . 2]" 1
276 1 75 CYS HB3 1 76 LYS H 4.850 . 4.900 3.758 2.393 4.420 . 0 0 "[ . 1 . 2]" 1
277 1 76 LYS H 1 76 LYS HG2 5.200 . 5.250 3.970 2.145 5.270 0.020 4 0 "[ . 1 . 2]" 1
278 1 76 LYS H 1 76 LYS HG3 5.200 . 5.250 3.889 2.177 4.915 . 0 0 "[ . 1 . 2]" 1
279 1 76 LYS H 1 76 LYS HD2 5.500 . 5.550 4.404 2.348 5.404 . 0 0 "[ . 1 . 2]" 1
280 1 76 LYS H 1 76 LYS HD3 5.500 . 5.550 4.568 2.929 5.407 . 0 0 "[ . 1 . 2]" 1
281 1 12 GLU H 1 12 GLU HB2 3.890 . 3.930 2.366 2.120 2.553 . 0 0 "[ . 1 . 2]" 1
282 1 13 LEU H 1 13 LEU MD2 4.620 . 4.670 3.999 3.870 4.135 . 0 0 "[ . 1 . 2]" 1
283 1 12 GLU H 1 14 LEU H 4.320 . 4.360 4.072 3.857 4.284 . 0 0 "[ . 1 . 2]" 1
284 1 13 LEU H 1 14 LEU H 4.100 . 4.140 2.737 2.679 2.820 . 0 0 "[ . 1 . 2]" 1
285 1 13 LEU HB3 1 14 LEU H 3.100 . 3.130 2.674 2.485 2.809 . 0 0 "[ . 1 . 2]" 1
286 1 72 GLN HA 1 73 THR H 3.270 . 3.300 2.171 2.110 2.430 . 0 0 "[ . 1 . 2]" 1
287 1 22 ALA MB 1 42 SER HA 4.350 . 4.390 3.832 2.581 4.388 . 0 0 "[ . 1 . 2]" 1
288 1 15 ILE MG 1 24 ILE HA 3.900 . 3.940 3.856 3.187 3.949 0.009 4 0 "[ . 1 . 2]" 1
289 1 19 PHE HA 1 20 PRO HD3 3.770 . 3.810 2.306 1.965 2.714 . 0 0 "[ . 1 . 2]" 1
290 1 57 ILE MG 1 71 ILE HA 5.130 . 5.180 5.029 4.286 5.205 0.025 2 0 "[ . 1 . 2]" 1
291 1 6 VAL H 1 6 VAL QG 4.050 . 4.090 2.026 1.851 2.496 . 0 0 "[ . 1 . 2]" 1
292 1 8 GLN QB 1 9 SER H 4.100 . 4.140 3.688 2.824 3.900 . 0 0 "[ . 1 . 2]" 1
293 1 9 SER H 1 9 SER QB 3.390 . 3.420 2.511 2.219 2.876 . 0 0 "[ . 1 . 2]" 1
294 1 9 SER HA 1 12 GLU QB 3.580 . 3.620 2.583 2.012 3.189 . 0 0 "[ . 1 . 2]" 1
295 1 9 SER QB 1 10 GLN H 4.020 . 4.060 2.810 2.356 3.592 . 0 0 "[ . 1 . 2]" 1
296 1 10 GLN H 1 10 GLN QB 3.270 . 3.300 2.433 2.215 2.689 . 0 0 "[ . 1 . 2]" 1
297 1 10 GLN QB 1 13 LEU MD2 4.490 . 4.530 4.185 3.761 4.538 0.008 14 0 "[ . 1 . 2]" 1
298 1 11 LEU HA 1 11 LEU QD 3.830 . 3.870 2.272 1.864 3.407 . 0 0 "[ . 1 . 2]" 1
299 1 11 LEU HA 1 14 LEU QB 3.800 . 3.840 2.543 2.204 2.886 . 0 0 "[ . 1 . 2]" 1
300 1 12 GLU H 1 12 GLU QG 3.890 . 3.930 3.258 1.995 3.940 0.010 17 0 "[ . 1 . 2]" 1
301 1 12 GLU HA 1 12 GLU QG 3.710 . 3.750 2.406 2.250 2.775 . 0 0 "[ . 1 . 2]" 1
302 1 12 GLU QB 1 12 GLU QG 2.300 . 2.320 2.038 1.992 2.086 . 0 0 "[ . 1 . 2]" 1
303 1 12 GLU QB 1 14 LEU H 4.740 . 4.790 4.571 4.446 4.773 . 0 0 "[ . 1 . 2]" 1
304 1 12 GLU QB 1 24 ILE MG 4.760 . 4.810 3.577 2.459 4.647 . 0 0 "[ . 1 . 2]" 1
305 1 12 GLU QB 1 26 VAL QG 4.850 . 4.900 4.190 3.044 4.853 . 0 0 "[ . 1 . 2]" 1
306 1 12 GLU QG 1 24 ILE MG 4.050 . 4.090 2.581 1.806 3.783 . 0 0 "[ . 1 . 2]" 1
307 1 12 GLU QG 1 26 VAL QG 4.050 . 4.090 3.374 2.271 4.096 0.006 20 0 "[ . 1 . 2]" 1
308 1 13 LEU H 1 14 LEU QB 4.460 . 4.500 4.455 4.381 4.503 0.003 1 0 "[ . 1 . 2]" 1
309 1 13 LEU HA 1 16 ARG QB 3.800 . 3.840 2.579 2.193 3.097 . 0 0 "[ . 1 . 2]" 1
310 1 13 LEU HA 1 17 ASN QD 3.950 . 3.990 3.245 2.817 3.981 . 0 0 "[ . 1 . 2]" 1
311 1 13 LEU HB2 1 17 ASN QD 4.340 . 4.380 4.254 3.811 4.396 0.016 13 0 "[ . 1 . 2]" 1
312 1 13 LEU MD2 1 14 LEU QB 3.810 . 3.850 3.317 2.967 3.519 . 0 0 "[ . 1 . 2]" 1
313 1 14 LEU HA 1 17 ASN QB 4.020 . 4.060 2.973 2.581 3.258 . 0 0 "[ . 1 . 2]" 1
314 1 15 ILE MG 1 19 PHE QB 4.030 . 4.070 3.076 2.798 3.276 . 0 0 "[ . 1 . 2]" 1
315 1 16 ARG H 1 16 ARG QB 3.340 . 3.370 2.244 2.081 2.406 . 0 0 "[ . 1 . 2]" 1
316 1 16 ARG HA 1 16 ARG QG 3.630 . 3.670 2.817 2.274 3.024 . 0 0 "[ . 1 . 2]" 1
317 1 16 ARG HA 1 16 ARG QD 3.680 . 3.720 2.089 1.909 2.797 . 0 0 "[ . 1 . 2]" 1
318 1 16 ARG QB 1 17 ASN H 4.290 . 4.330 2.724 2.581 2.900 . 0 0 "[ . 1 . 2]" 1
319 1 16 ARG QB 1 24 ILE MD 3.850 . 3.890 2.572 1.871 3.907 0.017 18 0 "[ . 1 . 2]" 1
320 1 16 ARG QG 1 24 ILE MD 4.330 . 4.370 3.306 1.798 4.193 0.002 4 0 "[ . 1 . 2]" 1
321 1 16 ARG QD 1 20 PRO HA 4.300 . 4.340 2.980 2.284 4.346 0.006 2 0 "[ . 1 . 2]" 1
322 1 16 ARG QD 1 24 ILE MD 3.970 . 4.010 2.676 1.790 3.853 0.010 2 0 "[ . 1 . 2]" 1
323 1 17 ASN H 1 17 ASN QB 3.350 . 3.380 2.294 2.193 2.511 . 0 0 "[ . 1 . 2]" 1
324 1 19 PHE H 1 19 PHE QB 3.610 . 3.650 2.658 2.587 2.791 . 0 0 "[ . 1 . 2]" 1
325 1 19 PHE H 1 20 PRO QD 4.550 . 4.600 3.536 3.238 3.826 . 0 0 "[ . 1 . 2]" 1
326 1 19 PHE HA 1 20 PRO QG 4.300 . 4.340 3.878 3.755 4.066 . 0 0 "[ . 1 . 2]" 1
327 1 19 PHE QB 1 22 ALA MB 3.340 . 3.370 1.967 1.796 2.186 0.004 6 0 "[ . 1 . 2]" 1
328 1 21 GLU H 1 21 GLU QB 3.650 . 3.690 2.542 2.229 2.944 . 0 0 "[ . 1 . 2]" 1
329 1 21 GLU QB 1 22 ALA H 4.410 . 4.450 3.676 3.236 4.040 . 0 0 "[ . 1 . 2]" 1
330 1 22 ALA MB 1 42 SER QB 3.530 . 3.570 2.360 1.825 3.400 . 0 0 "[ . 1 . 2]" 1
331 1 23 GLU H 1 23 GLU QB 3.380 . 3.410 2.327 2.200 2.539 . 0 0 "[ . 1 . 2]" 1
332 1 23 GLU H 1 23 GLU QG 4.230 . 4.270 3.415 2.134 4.115 . 0 0 "[ . 1 . 2]" 1
333 1 25 THR HA 1 26 VAL QG 5.230 . 5.280 3.514 3.321 3.750 . 0 0 "[ . 1 . 2]" 1
334 1 25 THR HB 1 39 LYS QB 3.230 . 3.260 1.844 1.792 1.992 0.008 15 0 "[ . 1 . 2]" 1
335 1 26 VAL H 1 26 VAL QG 3.830 . 3.870 1.999 1.800 2.389 0.000 1 0 "[ . 1 . 2]" 1
336 1 28 SER QB 1 36 TYR QD 4.160 . 4.200 3.127 2.291 3.776 . 0 0 "[ . 1 . 2]" 1
337 1 28 SER QB 1 36 TYR QE 4.020 . 4.060 3.096 2.319 4.027 . 0 0 "[ . 1 . 2]" 1
338 1 29 LEU H 1 29 LEU QD 4.570 . 4.620 2.270 1.794 3.595 0.006 14 0 "[ . 1 . 2]" 1
339 1 29 LEU HA 1 29 LEU QD 3.700 . 3.740 2.525 1.873 3.384 . 0 0 "[ . 1 . 2]" 1
340 1 29 LEU QD 1 36 TYR HB3 4.420 . 4.460 4.212 3.387 4.478 0.018 3 0 "[ . 1 . 2]" 1
341 1 29 LEU QD 1 37 SER H 4.420 . 4.460 2.727 2.140 3.528 . 0 0 "[ . 1 . 2]" 1
342 1 29 LEU QD 1 37 SER QB 3.980 . 4.020 2.567 1.799 3.860 0.001 11 0 "[ . 1 . 2]" 1
343 1 30 VAL H 1 30 VAL QG 3.890 . 3.930 2.079 1.807 2.674 . 0 0 "[ . 1 . 2]" 1
344 1 37 SER H 1 37 SER QB 3.680 . 3.720 2.472 2.293 2.669 . 0 0 "[ . 1 . 2]" 1
345 1 39 LYS HA 1 72 GLN QB 4.380 . 4.420 2.273 1.799 3.111 0.001 11 0 "[ . 1 . 2]" 1
346 1 39 LYS QB 1 72 GLN QB 3.670 . 3.710 2.974 2.369 3.683 . 0 0 "[ . 1 . 2]" 1
347 1 39 LYS QG 1 40 VAL H 4.780 . 4.830 3.467 2.530 4.380 . 0 0 "[ . 1 . 2]" 1
348 1 39 LYS QG 1 72 GLN QB 4.760 . 4.810 2.417 1.894 3.545 . 0 0 "[ . 1 . 2]" 1
349 1 39 LYS QE 1 41 ILE MD 4.470 . 4.510 3.251 1.898 4.484 . 0 0 "[ . 1 . 2]" 1
350 1 41 ILE H 1 41 ILE QG 3.840 . 3.880 2.533 2.249 2.777 . 0 0 "[ . 1 . 2]" 1
351 1 41 ILE MD 1 74 GLY QA 4.420 . 4.460 3.283 1.802 4.468 0.008 19 0 "[ . 1 . 2]" 1
352 1 42 SER QB 1 45 PHE HE2 4.030 . 4.070 2.920 2.454 3.316 . 0 0 "[ . 1 . 2]" 1
353 1 42 SER QB 1 45 PHE HD2 4.810 . 4.860 1.901 1.794 2.129 0.006 12 0 "[ . 1 . 2]" 1
354 1 44 GLN H 1 44 GLN QB 3.430 . 3.460 2.430 2.280 2.641 . 0 0 "[ . 1 . 2]" 1
355 1 44 GLN H 1 44 GLN QG 3.520 . 3.560 2.370 2.072 3.444 . 0 0 "[ . 1 . 2]" 1
356 1 45 PHE H 1 45 PHE QB 3.290 . 3.320 2.374 2.147 2.495 . 0 0 "[ . 1 . 2]" 1
357 1 45 PHE H 1 46 GLN QB 4.430 . 4.470 3.962 3.666 4.288 . 0 0 "[ . 1 . 2]" 1
358 1 45 PHE QB 1 53 GLN QG 4.670 . 4.720 3.726 2.611 4.723 0.003 16 0 "[ . 1 . 2]" 1
359 1 45 PHE HD1 1 53 GLN QG 4.210 . 4.250 2.891 1.798 4.259 0.009 19 0 "[ . 1 . 2]" 1
360 1 45 PHE HE1 1 56 MET QB 4.350 . 4.390 3.118 1.971 4.400 0.010 17 0 "[ . 1 . 2]" 1
361 1 46 GLN H 1 46 GLN QB 3.450 . 3.480 2.354 2.240 2.638 . 0 0 "[ . 1 . 2]" 1
362 1 46 GLN H 1 46 GLN QG 4.020 . 4.060 3.514 1.942 4.062 0.002 12 0 "[ . 1 . 2]" 1
363 1 48 LYS H 1 48 LYS QB 3.440 . 3.470 2.407 2.049 2.599 . 0 0 "[ . 1 . 2]" 1
364 1 48 LYS H 1 48 LYS QD 3.900 . 3.940 3.273 2.301 3.963 0.023 17 0 "[ . 1 . 2]" 1
365 1 48 LYS QB 1 52 GLU QB 3.310 . 3.340 2.560 1.879 3.350 0.010 3 0 "[ . 1 . 2]" 1
366 1 49 SER H 1 49 SER QB 3.540 . 3.580 2.511 2.230 2.855 . 0 0 "[ . 1 . 2]" 1
367 1 49 SER H 1 52 GLU QB 3.500 . 3.540 2.901 2.305 3.536 . 0 0 "[ . 1 . 2]" 1
368 1 50 LYS HA 1 53 GLN QB 4.080 . 4.120 2.560 2.048 3.021 . 0 0 "[ . 1 . 2]" 1
369 1 50 LYS QB 1 51 LEU H 4.370 . 4.410 2.843 2.245 3.480 . 0 0 "[ . 1 . 2]" 1
370 1 50 LYS QB 1 51 LEU HA 4.060 . 4.100 3.931 3.636 4.126 0.026 1 0 "[ . 1 . 2]" 1
371 1 50 LYS QG 1 54 HIS HE1 3.830 . 3.870 3.529 1.912 3.879 0.009 12 0 "[ . 1 . 2]" 1
372 1 50 LYS QD 1 54 HIS HE1 4.310 . 4.350 2.973 2.238 4.267 . 0 0 "[ . 1 . 2]" 1
373 1 51 LEU H 1 51 LEU QB 3.680 . 3.720 2.363 2.079 2.539 . 0 0 "[ . 1 . 2]" 1
374 1 51 LEU HA 1 51 LEU QD 4.150 . 4.190 2.062 1.851 3.039 . 0 0 "[ . 1 . 2]" 1
375 1 51 LEU HA 1 54 HIS QB 4.270 . 4.310 2.837 2.501 3.434 . 0 0 "[ . 1 . 2]" 1
376 1 52 GLU H 1 52 GLU QB 3.430 . 3.460 2.397 2.086 2.546 . 0 0 "[ . 1 . 2]" 1
377 1 52 GLU H 1 52 GLU QG 3.720 . 3.760 2.608 1.914 3.822 0.062 6 0 "[ . 1 . 2]" 1
378 1 52 GLU HA 1 52 GLU QG 3.730 . 3.770 2.613 2.296 3.039 . 0 0 "[ . 1 . 2]" 1
379 1 52 GLU QB 1 53 GLN H 3.920 . 3.960 2.438 2.274 2.616 . 0 0 "[ . 1 . 2]" 1
380 1 52 GLU QB 1 53 GLN QG 4.360 . 4.400 3.217 2.990 3.458 . 0 0 "[ . 1 . 2]" 1
381 1 53 GLN H 1 53 GLN QB 3.680 . 3.720 2.463 2.293 2.553 . 0 0 "[ . 1 . 2]" 1
382 1 53 GLN H 1 53 GLN QG 3.370 . 3.400 2.148 1.965 2.445 . 0 0 "[ . 1 . 2]" 1
383 1 53 GLN HA 1 53 GLN QG 3.630 . 3.670 2.547 2.360 3.017 . 0 0 "[ . 1 . 2]" 1
384 1 53 GLN HA 1 56 MET QB 4.330 . 4.370 2.980 2.471 4.330 . 0 0 "[ . 1 . 2]" 1
385 1 53 GLN QB 1 54 HIS H 3.580 . 3.620 2.453 2.366 2.572 . 0 0 "[ . 1 . 2]" 1
386 1 54 HIS H 1 54 HIS QB 3.460 . 3.490 2.453 2.326 2.540 . 0 0 "[ . 1 . 2]" 1
387 1 54 HIS QB 1 55 ARG H 3.730 . 3.770 2.545 2.368 2.724 . 0 0 "[ . 1 . 2]" 1
388 1 55 ARG H 1 55 ARG QG 3.600 . 3.640 2.761 2.282 3.670 0.030 15 0 "[ . 1 . 2]" 1
389 1 55 ARG HA 1 55 ARG QG 3.640 . 3.680 2.319 2.174 2.443 . 0 0 "[ . 1 . 2]" 1
390 1 55 ARG HA 1 55 ARG QD 4.660 . 4.710 3.852 2.276 4.181 . 0 0 "[ . 1 . 2]" 1
391 1 55 ARG HA 1 58 TYR QB 3.690 . 3.730 2.693 2.248 3.426 . 0 0 "[ . 1 . 2]" 1
392 1 55 ARG QG 1 58 TYR HD2 5.340 . 5.390 4.257 2.549 5.140 . 0 0 "[ . 1 . 2]" 1
393 1 56 MET H 1 56 MET QB 3.220 . 3.250 2.429 2.350 2.594 . 0 0 "[ . 1 . 2]" 1
394 1 56 MET H 1 56 MET QG 3.290 . 3.320 2.293 2.059 2.437 . 0 0 "[ . 1 . 2]" 1
395 1 56 MET HA 1 56 MET QG 3.590 . 3.630 2.648 2.338 3.361 . 0 0 "[ . 1 . 2]" 1
396 1 56 MET QB 1 56 MET ME 3.280 . 3.310 1.986 1.883 2.052 . 0 0 "[ . 1 . 2]" 1
397 1 56 MET QB 1 57 ILE H 3.860 . 3.900 2.645 2.328 3.539 . 0 0 "[ . 1 . 2]" 1
398 1 57 ILE H 1 57 ILE QG 3.630 . 3.670 2.121 1.924 2.373 . 0 0 "[ . 1 . 2]" 1
399 1 57 ILE QG 1 57 ILE MG 3.120 . 3.150 2.287 2.238 2.357 . 0 0 "[ . 1 . 2]" 1
400 1 57 ILE MG 1 61 LEU QB 3.580 . 3.620 2.973 2.411 3.323 . 0 0 "[ . 1 . 2]" 1
401 1 57 ILE QG 1 71 ILE QG 3.680 . 3.720 2.868 1.797 3.720 0.003 8 0 "[ . 1 . 2]" 1
402 1 57 ILE QG 1 71 ILE MD 3.620 . 3.660 2.779 1.809 3.665 0.005 14 0 "[ . 1 . 2]" 1
403 1 57 ILE MD 1 71 ILE QG 3.510 . 3.550 2.678 2.048 3.554 0.004 6 0 "[ . 1 . 2]" 1
404 1 58 TYR H 1 58 TYR QB 3.350 . 3.380 2.309 2.186 2.546 . 0 0 "[ . 1 . 2]" 1
405 1 58 TYR HA 1 61 LEU QB 4.010 . 4.050 3.337 2.838 4.011 . 0 0 "[ . 1 . 2]" 1
406 1 58 TYR QB 1 59 LYS H 4.380 . 4.420 2.740 2.481 2.860 . 0 0 "[ . 1 . 2]" 1
407 1 58 TYR HD1 1 61 LEU QB 5.340 . 5.390 4.621 3.575 5.394 0.004 12 0 "[ . 1 . 2]" 1
408 1 59 LYS H 1 59 LYS QB 3.340 . 3.370 2.307 2.221 2.471 . 0 0 "[ . 1 . 2]" 1
409 1 59 LYS HA 1 59 LYS QG 3.740 . 3.780 2.561 2.274 3.026 . 0 0 "[ . 1 . 2]" 1
410 1 59 LYS HA 1 59 LYS QD 4.380 . 4.420 3.228 1.795 4.218 0.005 10 0 "[ . 1 . 2]" 1
411 1 59 LYS QB 1 60 VAL H 3.870 . 3.910 2.614 2.295 3.097 . 0 0 "[ . 1 . 2]" 1
412 1 60 VAL H 1 60 VAL QG 3.170 . 3.200 2.107 1.909 2.347 . 0 0 "[ . 1 . 2]" 1
413 1 60 VAL QG 1 61 LEU HG 4.890 . 4.940 3.674 1.796 4.947 0.007 6 0 "[ . 1 . 2]" 1
414 1 61 LEU HA 1 61 LEU QD 3.840 . 3.880 1.887 1.801 2.010 . 0 0 "[ . 1 . 2]" 1
415 1 62 ASP H 1 62 ASP QB 3.600 . 3.640 2.679 2.216 3.376 . 0 0 "[ . 1 . 2]" 1
416 1 64 LEU H 1 64 LEU QB 3.640 . 3.680 2.698 2.269 3.339 . 0 0 "[ . 1 . 2]" 1
417 1 72 GLN QB 1 73 THR H 4.160 . 4.200 3.482 2.813 3.913 . 0 0 "[ . 1 . 2]" 1
418 1 75 CYS QB 1 76 LYS H 4.130 . 4.170 3.304 2.357 3.877 . 0 0 "[ . 1 . 2]" 1
419 1 76 LYS H 1 76 LYS QG 4.400 . 4.440 3.412 2.017 4.379 . 0 0 "[ . 1 . 2]" 1
420 1 76 LYS HA 1 76 LYS QD 4.760 . 4.810 3.160 1.835 4.560 . 0 0 "[ . 1 . 2]" 1
421 1 76 LYS QB 1 76 LYS QD 3.300 . 3.330 2.322 2.100 2.775 . 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 144
_Distance_constraint_stats_list.Viol_total 14.571
_Distance_constraint_stats_list.Viol_max 0.017
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0051
_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 8 GLN 0.054 0.016 9 0 "[ . 1 . 2]"
1 9 SER 0.007 0.003 3 0 "[ . 1 . 2]"
1 10 GLN 0.020 0.005 10 0 "[ . 1 . 2]"
1 12 GLU 0.076 0.016 9 0 "[ . 1 . 2]"
1 13 LEU 0.041 0.010 4 0 "[ . 1 . 2]"
1 14 LEU 0.066 0.009 13 0 "[ . 1 . 2]"
1 15 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 ARG 0.021 0.006 1 0 "[ . 1 . 2]"
1 17 ASN 0.034 0.010 4 0 "[ . 1 . 2]"
1 18 ALA 0.046 0.009 13 0 "[ . 1 . 2]"
1 19 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 GLU 0.027 0.009 5 0 "[ . 1 . 2]"
1 25 THR 0.008 0.004 12 0 "[ . 1 . 2]"
1 27 THR 0.069 0.017 3 0 "[ . 1 . 2]"
1 37 SER 0.069 0.017 3 0 "[ . 1 . 2]"
1 38 ILE 0.006 0.005 2 0 "[ . 1 . 2]"
1 39 LYS 0.008 0.004 12 0 "[ . 1 . 2]"
1 40 VAL 0.011 0.006 20 0 "[ . 1 . 2]"
1 41 ILE 0.027 0.009 5 0 "[ . 1 . 2]"
1 42 SER 0.102 0.012 13 0 "[ . 1 . 2]"
1 45 PHE 0.102 0.012 13 0 "[ . 1 . 2]"
1 50 LYS 0.012 0.008 20 0 "[ . 1 . 2]"
1 51 LEU 0.056 0.015 19 0 "[ . 1 . 2]"
1 52 GLU 0.030 0.007 18 0 "[ . 1 . 2]"
1 53 GLN 0.074 0.011 20 0 "[ . 1 . 2]"
1 54 HIS 0.030 0.008 20 0 "[ . 1 . 2]"
1 55 ARG 0.144 0.015 19 0 "[ . 1 . 2]"
1 56 MET 0.067 0.014 18 0 "[ . 1 . 2]"
1 57 ILE 0.081 0.011 20 0 "[ . 1 . 2]"
1 58 TYR 0.018 0.005 1 0 "[ . 1 . 2]"
1 59 LYS 0.088 0.012 19 0 "[ . 1 . 2]"
1 60 VAL 0.038 0.014 18 0 "[ . 1 . 2]"
1 61 LEU 0.007 0.003 20 0 "[ . 1 . 2]"
1 70 GLN 0.006 0.005 2 0 "[ . 1 . 2]"
1 72 GLN 0.011 0.006 20 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 8 GLN O 1 12 GLU H 2.000 . 2.000 1.937 1.765 2.016 0.016 9 0 "[ . 1 . 2]" 2
2 1 8 GLN O 1 12 GLU N 3.000 . 3.000 2.904 2.742 2.989 . 0 0 "[ . 1 . 2]" 2
3 1 9 SER O 1 13 LEU H 2.000 . 2.000 1.858 1.693 2.003 0.003 3 0 "[ . 1 . 2]" 2
4 1 9 SER O 1 13 LEU N 3.000 . 3.000 2.810 2.655 2.956 . 0 0 "[ . 1 . 2]" 2
5 1 10 GLN O 1 14 LEU H 2.000 . 2.000 1.960 1.843 2.005 0.005 10 0 "[ . 1 . 2]" 2
6 1 10 GLN O 1 14 LEU N 3.000 . 3.000 2.836 2.761 2.950 . 0 0 "[ . 1 . 2]" 2
7 1 12 GLU O 1 16 ARG H 2.000 . 2.000 1.934 1.784 2.006 0.006 1 0 "[ . 1 . 2]" 2
8 1 12 GLU O 1 16 ARG N 3.000 . 3.000 2.868 2.732 2.965 . 0 0 "[ . 1 . 2]" 2
9 1 13 LEU O 1 17 ASN H 2.000 . 2.000 1.932 1.761 2.010 0.010 4 0 "[ . 1 . 2]" 2
10 1 13 LEU O 1 17 ASN N 3.000 . 3.000 2.813 2.691 2.933 . 0 0 "[ . 1 . 2]" 2
11 1 14 LEU O 1 18 ALA H 2.000 . 2.000 1.980 1.873 2.009 0.009 13 0 "[ . 1 . 2]" 2
12 1 14 LEU O 1 18 ALA N 3.000 . 3.000 2.869 2.789 2.967 . 0 0 "[ . 1 . 2]" 2
13 1 15 ILE O 1 19 PHE H 2.000 . 2.000 1.758 1.683 1.872 . 0 0 "[ . 1 . 2]" 2
14 1 15 ILE O 1 19 PHE N 3.000 . 3.000 2.714 2.642 2.774 . 0 0 "[ . 1 . 2]" 2
15 1 50 LYS O 1 54 HIS H 2.000 . 2.000 1.873 1.721 2.008 0.008 20 0 "[ . 1 . 2]" 2
16 1 50 LYS O 1 54 HIS N 3.000 . 3.000 2.823 2.660 2.974 . 0 0 "[ . 1 . 2]" 2
17 1 51 LEU O 1 55 ARG H 2.000 . 2.000 1.961 1.860 2.015 0.015 19 0 "[ . 1 . 2]" 2
18 1 51 LEU O 1 55 ARG N 3.000 . 3.000 2.906 2.679 2.995 . 0 0 "[ . 1 . 2]" 2
19 1 52 GLU O 1 56 MET H 2.000 . 2.000 1.928 1.757 2.007 0.007 18 0 "[ . 1 . 2]" 2
20 1 52 GLU O 1 56 MET N 3.000 . 3.000 2.881 2.706 2.985 . 0 0 "[ . 1 . 2]" 2
21 1 53 GLN O 1 57 ILE H 2.000 . 2.000 1.966 1.763 2.011 0.011 20 0 "[ . 1 . 2]" 2
22 1 53 GLN O 1 57 ILE N 3.000 . 3.000 2.925 2.734 2.992 . 0 0 "[ . 1 . 2]" 2
23 1 54 HIS O 1 58 TYR H 2.000 . 2.000 1.928 1.822 2.005 0.005 1 0 "[ . 1 . 2]" 2
24 1 54 HIS O 1 58 TYR N 3.000 . 3.000 2.859 2.746 2.969 . 0 0 "[ . 1 . 2]" 2
25 1 55 ARG O 1 59 LYS H 2.000 . 2.000 2.004 1.993 2.012 0.012 19 0 "[ . 1 . 2]" 2
26 1 55 ARG O 1 59 LYS N 3.000 . 3.000 2.859 2.776 2.944 . 0 0 "[ . 1 . 2]" 2
27 1 56 MET O 1 60 VAL H 2.000 . 2.000 1.932 1.771 2.014 0.014 18 0 "[ . 1 . 2]" 2
28 1 56 MET O 1 60 VAL N 3.000 . 3.000 2.870 2.706 2.971 . 0 0 "[ . 1 . 2]" 2
29 1 57 ILE O 1 61 LEU H 2.000 . 2.000 1.908 1.795 2.003 0.003 20 0 "[ . 1 . 2]" 2
30 1 57 ILE O 1 61 LEU N 3.000 . 3.000 2.837 2.722 2.949 . 0 0 "[ . 1 . 2]" 2
31 1 23 GLU O 1 41 ILE H 2.000 . 2.000 1.956 1.858 2.009 0.009 5 0 "[ . 1 . 2]" 2
32 1 23 GLU O 1 41 ILE N 3.000 . 3.000 2.928 2.832 2.994 . 0 0 "[ . 1 . 2]" 2
33 1 23 GLU H 1 41 ILE O 2.000 . 2.000 1.814 1.709 2.002 0.002 6 0 "[ . 1 . 2]" 2
34 1 23 GLU N 1 41 ILE O 3.000 . 3.000 2.764 2.663 2.931 . 0 0 "[ . 1 . 2]" 2
35 1 27 THR H 1 37 SER O 2.000 . 2.000 1.800 1.654 1.961 . 0 0 "[ . 1 . 2]" 2
36 1 27 THR N 1 37 SER O 3.000 . 3.000 2.745 2.634 2.925 . 0 0 "[ . 1 . 2]" 2
37 1 25 THR H 1 39 LYS O 2.000 . 2.000 1.900 1.706 2.004 0.004 12 0 "[ . 1 . 2]" 2
38 1 25 THR N 1 39 LYS O 3.000 . 3.000 2.850 2.691 2.974 . 0 0 "[ . 1 . 2]" 2
39 1 25 THR O 1 39 LYS H 2.000 . 2.000 1.841 1.713 2.003 0.003 20 0 "[ . 1 . 2]" 2
40 1 25 THR O 1 39 LYS N 3.000 . 3.000 2.777 2.640 2.880 . 0 0 "[ . 1 . 2]" 2
41 1 27 THR O 1 37 SER H 2.000 . 2.000 1.938 1.690 2.017 0.017 3 0 "[ . 1 . 2]" 2
42 1 27 THR O 1 37 SER N 3.000 . 3.000 2.871 2.670 2.981 . 0 0 "[ . 1 . 2]" 2
43 1 40 VAL H 1 72 GLN O 2.000 . 2.000 1.842 1.679 2.006 0.006 20 0 "[ . 1 . 2]" 2
44 1 40 VAL N 1 72 GLN O 3.000 . 3.000 2.760 2.638 2.941 . 0 0 "[ . 1 . 2]" 2
45 1 38 ILE O 1 72 GLN H 2.000 . 2.000 1.828 1.711 1.944 . 0 0 "[ . 1 . 2]" 2
46 1 38 ILE O 1 72 GLN N 3.000 . 3.000 2.798 2.695 2.924 . 0 0 "[ . 1 . 2]" 2
47 1 38 ILE H 1 70 GLN O 2.000 . 2.000 1.875 1.703 2.005 0.005 2 0 "[ . 1 . 2]" 2
48 1 38 ILE N 1 70 GLN O 3.000 . 3.000 2.831 2.671 2.964 . 0 0 "[ . 1 . 2]" 2
49 1 42 SER O 1 45 PHE H 2.000 . 2.000 2.001 1.957 2.012 0.012 13 0 "[ . 1 . 2]" 2
50 1 42 SER O 1 45 PHE N 3.000 . 3.000 2.944 2.866 2.971 . 0 0 "[ . 1 . 2]" 2
stop_
save_