NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
442261 |
2kch   |
16074 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kch
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 187
_Distance_constraint_stats_list.Viol_count 747
_Distance_constraint_stats_list.Viol_total 4020.034
_Distance_constraint_stats_list.Viol_max 1.831
_Distance_constraint_stats_list.Viol_rms 0.1988
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0537
_Distance_constraint_stats_list.Viol_average_violations_only 0.2691
_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 1 CYS 0.806 0.055 17 0 "[ . 1 . 2]"
1 2 GLY 166.373 1.831 20 20 [*-*****************+]
1 3 GLU 0.666 0.079 16 0 "[ . 1 . 2]"
1 4 THR 0.602 0.117 1 0 "[ . 1 . 2]"
1 5 CYS 0.719 0.061 14 0 "[ . 1 . 2]"
1 6 PHE 0.036 0.016 6 0 "[ . 1 . 2]"
1 7 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 GLY 0.611 0.058 1 0 "[ . 1 . 2]"
1 9 THR 1.963 0.165 16 0 "[ . 1 . 2]"
1 10 CYS 3.136 0.165 16 0 "[ . 1 . 2]"
1 11 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 THR 1.492 0.132 12 0 "[ . 1 . 2]"
1 13 PRO 0.250 0.095 12 0 "[ . 1 . 2]"
1 14 GLY 1.460 0.133 12 0 "[ . 1 . 2]"
1 15 CYS 1.607 0.095 12 0 "[ . 1 . 2]"
1 16 SER 2.551 0.152 8 0 "[ . 1 . 2]"
1 17 CYS 1.626 0.154 20 0 "[ . 1 . 2]"
1 18 THR 1.506 0.154 20 0 "[ . 1 . 2]"
1 19 TRP 4.986 0.159 18 0 "[ . 1 . 2]"
1 20 PRO 2.293 0.101 12 0 "[ . 1 . 2]"
1 21 ILE 44.939 1.575 1 18 "[+****** ** ****-****]"
1 22 CYS 68.827 1.480 20 18 "[*-***** ** ********+]"
1 23 THR 78.603 1.831 20 20 [******-************+]
1 24 ARG 4.636 0.183 12 0 "[ . 1 . 2]"
1 25 ASP 0.453 0.096 17 0 "[ . 1 . 2]"
1 26 GLY 0.951 0.067 2 0 "[ . 1 . 2]"
1 27 LEU 0.891 0.066 1 0 "[ . 1 . 2]"
1 28 PRO 0.822 0.105 8 0 "[ . 1 . 2]"
1 29 VAL 2.075 0.105 8 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 1 CYS HA 1 2 GLY H 2.640 . 3.480 3.520 3.503 3.535 0.055 17 0 "[ . 1 . 2]" 1
2 1 1 CYS QB 1 2 GLY H 3.125 . 4.450 2.600 2.512 2.703 . 0 0 "[ . 1 . 2]" 1
3 1 1 CYS QB 1 2 GLY QA 0.000 . 4.000 3.931 3.882 3.982 . 0 0 "[ . 1 . 2]" 1
4 1 1 CYS QB 1 3 GLU H 2.735 . 3.150 2.810 2.575 2.919 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS HB2 1 2 GLY H 3.125 . 4.450 2.642 2.544 2.749 . 0 0 "[ . 1 . 2]" 1
6 1 1 CYS HB2 1 3 GLU H 2.735 . 3.670 3.013 2.605 3.472 . 0 0 "[ . 1 . 2]" 1
7 1 2 GLY H 1 2 GLY QA 2.180 . 2.560 2.207 2.189 2.218 . 0 0 "[ . 1 . 2]" 1
8 1 2 GLY H 1 3 GLU H 2.470 . 3.140 3.031 2.720 3.219 0.079 16 0 "[ . 1 . 2]" 1
9 1 2 GLY H 1 21 ILE H 9.290 9.190 9.590 8.685 8.077 9.242 1.113 1 11 "[+-**.** ** * .** 2]" 1
10 1 2 GLY H 1 21 ILE HA 7.030 6.930 7.330 6.546 5.857 6.999 1.073 1 6 "[+ . ** * .-* 2]" 1
11 1 2 GLY H 1 22 CYS H 5.830 5.530 6.130 5.160 4.692 5.679 0.838 1 8 "[+- *. ** * .** 2]" 1
12 1 2 GLY H 1 22 CYS HA 7.220 7.120 7.520 6.545 6.213 7.146 0.907 10 15 "[****.** *+ -* **** *]" 1
13 1 2 GLY H 1 23 THR H 7.210 7.110 7.510 6.422 6.148 7.013 0.962 10 18 "[******* *+ **-******]" 1
14 1 2 GLY H 1 23 THR HA 5.240 5.140 5.840 4.497 4.091 5.037 1.049 20 16 "[ *****- ** **** ***+]" 1
15 1 2 GLY QA 1 3 GLU H 2.420 . 3.040 2.741 2.669 2.785 . 0 0 "[ . 1 . 2]" 1
16 1 2 GLY QA 1 21 ILE HA 7.830 6.930 7.930 5.864 5.355 6.520 1.575 1 18 "[+****** ** **-******]" 1
17 1 2 GLY QA 1 22 CYS H 6.960 6.060 7.060 5.206 4.872 5.838 1.188 10 18 "[****-** *+ *********]" 1
18 1 2 GLY QA 1 22 CYS HA 8.940 8.140 9.040 7.130 6.660 7.797 1.480 20 18 "[******* ** **-*****+]" 1
19 1 2 GLY QA 1 23 THR H 9.310 8.410 9.560 7.433 6.825 8.071 1.585 20 18 "[******* ** **-*****+]" 1
20 1 2 GLY QA 1 23 THR HA 7.600 7.100 7.700 5.947 5.269 6.523 1.831 20 20 [**********-********+] 1
21 1 2 GLY HA2 1 3 GLU H 2.660 . 3.520 3.273 2.760 3.515 . 0 0 "[ . 1 . 2]" 1
22 1 2 GLY HA3 1 3 GLU H 2.660 . 3.520 3.101 2.842 3.549 0.029 8 0 "[ . 1 . 2]" 1
23 1 3 GLU H 1 3 GLU HB2 2.875 . 3.950 3.657 3.578 3.908 . 0 0 "[ . 1 . 2]" 1
24 1 3 GLU H 1 3 GLU QB 2.875 . 3.950 2.669 2.432 3.163 . 0 0 "[ . 1 . 2]" 1
25 1 3 GLU H 1 3 GLU HG2 2.690 . 3.580 2.281 2.122 2.753 . 0 0 "[ . 1 . 2]" 1
26 1 3 GLU H 1 3 GLU HG3 2.690 . 3.580 3.036 2.702 3.355 . 0 0 "[ . 1 . 2]" 1
27 1 3 GLU HA 1 4 THR H 2.160 . 2.520 2.180 2.142 2.270 . 0 0 "[ . 1 . 2]" 1
28 1 3 GLU QB 1 4 THR H 2.720 . 3.640 2.855 2.645 2.966 . 0 0 "[ . 1 . 2]" 1
29 1 3 GLU HB2 1 4 THR H 2.720 . 3.640 2.926 2.692 3.053 . 0 0 "[ . 1 . 2]" 1
30 1 3 GLU QG 1 4 THR H 2.960 . 4.120 3.986 3.853 4.105 . 0 0 "[ . 1 . 2]" 1
31 1 3 GLU QG 1 22 CYS QB 2.905 . 4.010 2.059 1.825 2.297 . 0 0 "[ . 1 . 2]" 1
32 1 4 THR H 1 4 THR MG 3.200 . 4.600 3.075 2.536 3.778 . 0 0 "[ . 1 . 2]" 1
33 1 4 THR HA 1 22 CYS H 2.455 . 3.110 3.038 2.654 3.227 0.117 1 0 "[ . 1 . 2]" 1
34 1 4 THR MG 1 5 CYS H 3.370 . 4.940 3.622 2.764 4.048 . 0 0 "[ . 1 . 2]" 1
35 1 4 THR MG 1 22 CYS H 4.095 . 6.390 4.570 4.098 5.117 . 0 0 "[ . 1 . 2]" 1
36 1 5 CYS H 1 5 CYS QB 2.615 . 3.430 2.742 2.697 2.817 . 0 0 "[ . 1 . 2]" 1
37 1 5 CYS H 1 6 PHE H 2.660 . 3.520 3.500 3.392 3.536 0.016 6 0 "[ . 1 . 2]" 1
38 1 5 CYS H 1 20 PRO QB 3.415 . 5.030 4.639 4.328 4.834 . 0 0 "[ . 1 . 2]" 1
39 1 5 CYS H 1 21 ILE HA 2.520 . 3.240 2.542 2.222 2.950 . 0 0 "[ . 1 . 2]" 1
40 1 5 CYS H 1 22 CYS H 2.640 . 3.480 3.015 2.801 3.443 . 0 0 "[ . 1 . 2]" 1
41 1 5 CYS HA 1 6 PHE H 2.410 . 3.020 2.525 2.476 2.612 . 0 0 "[ . 1 . 2]" 1
42 1 5 CYS HA 1 7 GLY H 2.735 . 3.670 3.445 3.271 3.620 . 0 0 "[ . 1 . 2]" 1
43 1 5 CYS HA 1 8 GLY H 2.890 . 3.980 3.995 3.950 4.020 0.040 18 0 "[ . 1 . 2]" 1
44 1 5 CYS QB 1 6 PHE H 3.310 . 4.070 3.989 3.962 4.024 . 0 0 "[ . 1 . 2]" 1
45 1 5 CYS QB 1 6 PHE QB 3.980 . 6.160 5.366 5.271 5.676 . 0 0 "[ . 1 . 2]" 1
46 1 5 CYS QB 1 8 GLY H 2.920 . 3.250 3.207 3.107 3.278 0.028 9 0 "[ . 1 . 2]" 1
47 1 5 CYS QB 1 9 THR H 2.735 . 3.670 3.089 2.063 3.731 0.061 14 0 "[ . 1 . 2]" 1
48 1 5 CYS QB 1 10 CYS H 3.545 . 5.290 4.364 4.038 4.551 . 0 0 "[ . 1 . 2]" 1
49 1 5 CYS HB2 1 6 PHE H 3.310 . 4.820 4.355 4.319 4.410 . 0 0 "[ . 1 . 2]" 1
50 1 5 CYS HB2 1 8 GLY H 2.920 . 4.040 3.253 3.147 3.328 . 0 0 "[ . 1 . 2]" 1
51 1 6 PHE H 1 6 PHE QB 2.910 . 4.020 2.260 2.189 2.609 . 0 0 "[ . 1 . 2]" 1
52 1 6 PHE H 1 7 GLY H 2.580 . 3.360 2.766 2.671 2.885 . 0 0 "[ . 1 . 2]" 1
53 1 6 PHE HA 1 8 GLY H 3.170 . 4.540 3.692 3.596 3.789 . 0 0 "[ . 1 . 2]" 1
54 1 6 PHE HA 1 19 TRP HE1 2.455 . 3.110 2.799 2.541 3.107 . 0 0 "[ . 1 . 2]" 1
55 1 6 PHE QB 1 7 GLY H 3.130 . 4.460 2.649 2.462 3.542 . 0 0 "[ . 1 . 2]" 1
56 1 6 PHE QB 1 19 TRP HE1 4.090 . 6.380 4.390 3.768 4.888 . 0 0 "[ . 1 . 2]" 1
57 1 7 GLY H 1 8 GLY H 2.535 . 3.270 2.768 2.640 2.811 . 0 0 "[ . 1 . 2]" 1
58 1 8 GLY H 1 8 GLY QA 2.170 . 2.540 2.208 2.195 2.221 . 0 0 "[ . 1 . 2]" 1
59 1 8 GLY H 1 9 THR H 2.550 . 3.300 2.992 2.678 3.259 . 0 0 "[ . 1 . 2]" 1
60 1 8 GLY H 1 19 TRP HD1 3.125 . 4.450 3.457 3.355 3.553 . 0 0 "[ . 1 . 2]" 1
61 1 8 GLY H 1 19 TRP HE1 3.525 . 5.250 3.436 3.265 3.611 . 0 0 "[ . 1 . 2]" 1
62 1 8 GLY QA 1 19 TRP HD1 2.630 . 3.460 3.115 2.868 3.378 . 0 0 "[ . 1 . 2]" 1
63 1 8 GLY HA2 1 19 TRP HD1 3.060 . 4.320 3.207 2.911 3.530 . 0 0 "[ . 1 . 2]" 1
64 1 8 GLY HA3 1 19 TRP HD1 3.060 . 4.320 4.279 3.925 4.378 0.058 1 0 "[ . 1 . 2]" 1
65 1 9 THR H 1 9 THR HA 2.365 . 2.930 2.907 2.894 2.933 0.003 19 0 "[ . 1 . 2]" 1
66 1 9 THR H 1 9 THR HB 2.520 . 3.240 2.902 2.749 3.278 0.038 6 0 "[ . 1 . 2]" 1
67 1 9 THR H 1 9 THR MG 3.475 . 5.150 3.683 2.067 4.015 . 0 0 "[ . 1 . 2]" 1
68 1 9 THR HB 1 10 CYS H 0.000 . 3.500 3.567 3.205 3.665 0.165 16 0 "[ . 1 . 2]" 1
69 1 9 THR MG 1 10 CYS H 3.260 . 4.720 2.171 1.860 3.466 . 0 0 "[ . 1 . 2]" 1
70 1 10 CYS H 1 10 CYS HB2 2.625 . 3.450 2.682 2.574 2.785 . 0 0 "[ . 1 . 2]" 1
71 1 10 CYS H 1 10 CYS QB 2.625 . 2.900 2.629 2.531 2.724 . 0 0 "[ . 1 . 2]" 1
72 1 10 CYS HA 1 11 ASN H 2.425 . 3.050 2.245 2.185 2.318 . 0 0 "[ . 1 . 2]" 1
73 1 10 CYS HA 1 12 THR H 2.955 . 4.110 3.896 3.735 4.034 . 0 0 "[ . 1 . 2]" 1
74 1 10 CYS QB 1 11 ASN H 2.935 . 3.420 2.744 2.599 2.890 . 0 0 "[ . 1 . 2]" 1
75 1 10 CYS QB 1 12 THR H 2.905 . 4.010 2.653 2.557 2.750 . 0 0 "[ . 1 . 2]" 1
76 1 10 CYS QB 1 12 THR MG 3.335 . 4.870 4.939 4.808 5.002 0.132 12 0 "[ . 1 . 2]" 1
77 1 10 CYS HB2 1 11 ASN H 2.935 . 4.070 3.840 3.718 3.946 . 0 0 "[ . 1 . 2]" 1
78 1 10 CYS HB2 1 12 THR H 2.905 . 4.010 3.704 3.626 3.908 . 0 0 "[ . 1 . 2]" 1
79 1 11 ASN H 1 11 ASN QB 2.975 . 4.150 2.315 2.277 2.400 . 0 0 "[ . 1 . 2]" 1
80 1 11 ASN H 1 12 THR H 2.425 . 3.050 2.279 2.234 2.324 . 0 0 "[ . 1 . 2]" 1
81 1 11 ASN QB 1 12 THR H 3.330 . 4.860 2.972 2.810 3.119 . 0 0 "[ . 1 . 2]" 1
82 1 12 THR H 1 12 THR MG 3.740 . 5.680 3.722 2.832 3.824 . 0 0 "[ . 1 . 2]" 1
83 1 12 THR MG 1 13 PRO QD 3.625 . 5.450 2.290 1.836 3.136 . 0 0 "[ . 1 . 2]" 1
84 1 12 THR MG 1 15 CYS H 3.805 . 5.810 4.152 3.880 5.626 . 0 0 "[ . 1 . 2]" 1
85 1 13 PRO HA 1 14 GLY H 2.180 . 2.560 2.185 2.152 2.208 . 0 0 "[ . 1 . 2]" 1
86 1 13 PRO HA 1 15 CYS H 2.610 . 3.420 3.368 3.297 3.515 0.095 12 0 "[ . 1 . 2]" 1
87 1 13 PRO QB 1 14 GLY H 2.530 . 3.260 3.169 3.084 3.265 0.005 17 0 "[ . 1 . 2]" 1
88 1 13 PRO QG 1 14 GLY H 3.415 . 5.030 4.682 4.590 4.756 . 0 0 "[ . 1 . 2]" 1
89 1 14 GLY H 1 14 GLY HA2 2.180 . 2.560 2.368 2.345 2.446 . 0 0 "[ . 1 . 2]" 1
90 1 14 GLY H 1 14 GLY QA 2.000 . 2.200 2.273 2.253 2.333 0.133 12 0 "[ . 1 . 2]" 1
91 1 14 GLY H 1 14 GLY HA3 0.000 . 3.000 2.927 2.916 2.942 . 0 0 "[ . 1 . 2]" 1
92 1 14 GLY H 1 15 CYS H 2.455 . 3.110 2.611 2.460 2.727 . 0 0 "[ . 1 . 2]" 1
93 1 14 GLY QA 1 15 CYS H 2.445 . 3.090 2.851 2.766 2.897 . 0 0 "[ . 1 . 2]" 1
94 1 15 CYS H 1 15 CYS HB2 2.455 . 3.110 2.367 2.210 2.466 . 0 0 "[ . 1 . 2]" 1
95 1 15 CYS H 1 15 CYS QB 2.455 . 2.650 2.336 2.187 2.428 . 0 0 "[ . 1 . 2]" 1
96 1 15 CYS H 1 16 SER H 0.000 . 4.500 4.506 4.455 4.528 0.028 11 0 "[ . 1 . 2]" 1
97 1 15 CYS HA 1 16 SER H 2.160 . 2.520 2.150 2.110 2.180 . 0 0 "[ . 1 . 2]" 1
98 1 15 CYS HA 1 23 THR H 2.955 . 4.110 4.149 4.051 4.186 0.076 8 0 "[ . 1 . 2]" 1
99 1 15 CYS HA 1 24 ARG HA 2.935 . 4.070 1.907 1.779 2.470 0.021 14 0 "[ . 1 . 2]" 1
100 1 15 CYS QB 1 16 SER H 2.460 . 3.120 3.074 2.965 3.173 0.053 1 0 "[ . 1 . 2]" 1
101 1 15 CYS QB 1 22 CYS QB 3.195 . 4.590 2.683 1.771 3.069 0.029 1 0 "[ . 1 . 2]" 1
102 1 15 CYS QB 1 23 THR H 3.370 . 4.940 3.302 3.000 3.528 . 0 0 "[ . 1 . 2]" 1
103 1 16 SER H 1 16 SER HB2 2.580 . 3.360 2.600 2.535 2.630 . 0 0 "[ . 1 . 2]" 1
104 1 16 SER H 1 16 SER QB 2.580 . 3.360 2.551 2.490 2.578 . 0 0 "[ . 1 . 2]" 1
105 1 16 SER H 1 22 CYS HA 0.000 . 4.500 4.611 4.559 4.652 0.152 8 0 "[ . 1 . 2]" 1
106 1 16 SER H 1 23 THR H 2.470 . 3.140 2.875 2.801 3.055 . 0 0 "[ . 1 . 2]" 1
107 1 16 SER H 1 24 ARG HA 3.060 . 4.320 2.710 2.474 2.867 . 0 0 "[ . 1 . 2]" 1
108 1 17 CYS H 1 17 CYS HB2 2.440 . 3.080 2.594 2.533 2.730 . 0 0 "[ . 1 . 2]" 1
109 1 17 CYS H 1 17 CYS QB 2.440 . 3.080 2.279 2.274 2.290 . 0 0 "[ . 1 . 2]" 1
110 1 17 CYS HA 1 18 THR H 2.240 . 2.680 2.061 2.039 2.080 . 0 0 "[ . 1 . 2]" 1
111 1 17 CYS HA 1 23 THR H 2.735 . 3.670 3.589 3.510 3.708 0.038 18 0 "[ . 1 . 2]" 1
112 1 17 CYS QB 1 18 THR H 2.735 . 3.670 3.745 3.677 3.824 0.154 20 0 "[ . 1 . 2]" 1
113 1 18 THR H 1 18 THR MG 3.585 . 5.370 3.888 3.357 3.946 . 0 0 "[ . 1 . 2]" 1
114 1 18 THR MG 1 19 TRP H 3.680 . 5.560 3.923 3.846 4.167 . 0 0 "[ . 1 . 2]" 1
115 1 19 TRP H 1 19 TRP QB 2.790 . 3.780 2.135 2.118 2.147 . 0 0 "[ . 1 . 2]" 1
116 1 19 TRP HA 1 19 TRP HD1 2.660 . 3.520 3.454 3.373 3.513 . 0 0 "[ . 1 . 2]" 1
117 1 19 TRP HA 1 20 PRO HA 2.315 . 2.830 1.728 1.699 1.753 0.101 12 0 "[ . 1 . 2]" 1
118 1 19 TRP HA 1 21 ILE H 2.470 . 3.140 2.645 2.559 2.752 . 0 0 "[ . 1 . 2]" 1
119 1 19 TRP HD1 1 20 PRO HA 2.955 . 4.110 4.071 3.983 4.146 0.036 1 0 "[ . 1 . 2]" 1
120 1 19 TRP HD1 1 20 PRO QB 3.570 . 5.340 5.262 5.164 5.342 0.002 16 0 "[ . 1 . 2]" 1
121 1 19 TRP HE1 1 20 PRO HA 3.650 . 5.500 4.579 4.498 4.659 . 0 0 "[ . 1 . 2]" 1
122 1 19 TRP HE1 1 20 PRO QB 3.570 . 5.340 4.897 4.775 4.994 . 0 0 "[ . 1 . 2]" 1
123 1 19 TRP HE3 1 20 PRO HB2 3.090 . 4.380 4.418 4.387 4.452 0.072 15 0 "[ . 1 . 2]" 1
124 1 19 TRP HE3 1 20 PRO QB 3.090 . 3.820 2.770 2.704 2.808 . 0 0 "[ . 1 . 2]" 1
125 1 19 TRP HE3 1 20 PRO QD 2.870 . 3.940 2.847 2.731 3.032 . 0 0 "[ . 1 . 2]" 1
126 1 19 TRP HH2 1 20 PRO QB 3.185 . 4.570 3.631 3.590 3.673 . 0 0 "[ . 1 . 2]" 1
127 1 19 TRP HZ2 1 20 PRO QB 3.570 . 5.340 4.204 4.108 4.282 . 0 0 "[ . 1 . 2]" 1
128 1 19 TRP HZ3 1 20 PRO HB2 3.480 . 5.160 4.495 4.451 4.545 . 0 0 "[ . 1 . 2]" 1
129 1 19 TRP HZ3 1 20 PRO QB 3.480 . 5.160 2.850 2.796 2.908 . 0 0 "[ . 1 . 2]" 1
130 1 19 TRP HZ3 1 20 PRO QD 3.470 . 5.140 3.895 3.723 4.157 . 0 0 "[ . 1 . 2]" 1
131 1 19 TRP HZ3 1 21 ILE MG 4.160 . 6.520 6.645 6.626 6.679 0.159 18 0 "[ . 1 . 2]" 1
132 1 20 PRO HA 1 21 ILE H 2.535 . 3.270 3.078 3.015 3.134 . 0 0 "[ . 1 . 2]" 1
133 1 20 PRO QD 1 21 ILE H 2.490 . 3.180 3.063 2.947 3.192 0.012 1 0 "[ . 1 . 2]" 1
134 1 20 PRO QD 1 21 ILE QG 2.930 . 4.060 2.933 2.722 4.064 0.004 4 0 "[ . 1 . 2]" 1
135 1 21 ILE H 1 21 ILE MD 3.245 . 4.690 3.774 1.841 4.054 . 0 0 "[ . 1 . 2]" 1
136 1 21 ILE H 1 21 ILE QG 2.700 . 3.600 2.392 2.088 3.062 . 0 0 "[ . 1 . 2]" 1
137 1 21 ILE H 1 22 CYS H 2.985 . 4.170 4.328 4.276 4.374 0.204 4 0 "[ . 1 . 2]" 1
138 1 21 ILE HA 1 22 CYS H 2.210 . 2.620 2.184 2.145 2.243 . 0 0 "[ . 1 . 2]" 1
139 1 21 ILE HB 1 22 CYS H 2.815 . 3.830 2.985 2.721 3.133 . 0 0 "[ . 1 . 2]" 1
140 1 21 ILE MD 1 22 CYS H 3.325 . 4.850 4.744 3.964 4.862 0.012 20 0 "[ . 1 . 2]" 1
141 1 21 ILE MG 1 22 CYS H 4.050 . 6.300 3.863 3.732 3.887 . 0 0 "[ . 1 . 2]" 1
142 1 22 CYS H 1 22 CYS QB 2.225 . 2.650 2.354 2.297 2.540 . 0 0 "[ . 1 . 2]" 1
143 1 22 CYS H 1 23 THR H 0.000 . 4.500 4.533 4.510 4.548 0.048 11 0 "[ . 1 . 2]" 1
144 1 22 CYS QB 1 23 THR H 2.860 . 3.330 3.357 2.951 3.503 0.173 20 0 "[ . 1 . 2]" 1
145 1 22 CYS HB2 1 23 THR H 2.860 . 3.920 4.109 4.031 4.182 0.262 15 0 "[ . 1 . 2]" 1
146 1 23 THR H 1 23 THR HB 2.780 . 3.760 3.817 3.761 3.861 0.101 12 0 "[ . 1 . 2]" 1
147 1 23 THR H 1 23 THR MG 3.355 . 4.910 3.169 2.906 3.395 . 0 0 "[ . 1 . 2]" 1
148 1 23 THR H 1 24 ARG H 0.000 . 5.000 4.278 4.231 4.321 . 0 0 "[ . 1 . 2]" 1
149 1 23 THR HB 1 26 GLY H 2.535 . 3.270 3.318 3.280 3.337 0.067 2 0 "[ . 1 . 2]" 1
150 1 23 THR HB 1 27 LEU H 2.535 . 3.270 2.803 2.665 3.011 . 0 0 "[ . 1 . 2]" 1
151 1 23 THR MG 1 24 ARG H 2.980 . 4.160 3.923 3.755 4.063 . 0 0 "[ . 1 . 2]" 1
152 1 23 THR MG 1 26 GLY H 4.020 . 6.240 4.767 4.644 4.835 . 0 0 "[ . 1 . 2]" 1
153 1 23 THR MG 1 27 LEU H 3.275 . 4.750 4.169 4.059 4.400 . 0 0 "[ . 1 . 2]" 1
154 1 24 ARG H 1 24 ARG HB2 0.000 . 3.500 3.661 3.588 3.683 0.183 12 0 "[ . 1 . 2]" 1
155 1 24 ARG H 1 24 ARG QB 2.395 . 2.990 2.697 2.329 2.863 . 0 0 "[ . 1 . 2]" 1
156 1 24 ARG H 1 24 ARG QD 4.090 . 6.380 4.113 3.295 4.472 . 0 0 "[ . 1 . 2]" 1
157 1 24 ARG H 1 25 ASP H 0.000 . 4.500 4.425 4.363 4.458 . 0 0 "[ . 1 . 2]" 1
158 1 24 ARG H 1 27 LEU H 2.535 . 3.270 3.313 3.288 3.336 0.066 1 0 "[ . 1 . 2]" 1
159 1 24 ARG H 1 27 LEU QB 2.795 . 3.790 3.694 3.498 3.808 0.018 17 0 "[ . 1 . 2]" 1
160 1 24 ARG HA 1 26 GLY H 3.000 . 4.200 3.474 3.416 3.550 . 0 0 "[ . 1 . 2]" 1
161 1 24 ARG QB 1 24 ARG QD 2.895 . 3.990 2.462 2.354 2.810 . 0 0 "[ . 1 . 2]" 1
162 1 24 ARG QB 1 24 ARG HE 2.875 . 3.450 2.357 1.999 2.631 . 0 0 "[ . 1 . 2]" 1
163 1 24 ARG QB 1 25 ASP H 2.565 . 3.330 3.220 3.122 3.314 . 0 0 "[ . 1 . 2]" 1
164 1 24 ARG HB2 1 24 ARG QD 2.895 . 3.990 2.756 2.561 2.932 . 0 0 "[ . 1 . 2]" 1
165 1 24 ARG HB2 1 24 ARG HE 2.875 . 3.950 2.404 2.010 2.676 . 0 0 "[ . 1 . 2]" 1
166 1 24 ARG HB2 1 25 ASP H 2.565 . 3.330 3.331 3.238 3.426 0.096 17 0 "[ . 1 . 2]" 1
167 1 24 ARG QD 1 29 VAL QG 4.910 . 8.020 2.628 2.347 3.854 . 0 0 "[ . 1 . 2]" 1
168 1 24 ARG QG 1 25 ASP H 4.030 . 6.260 4.137 3.931 4.659 . 0 0 "[ . 1 . 2]" 1
169 1 25 ASP H 1 25 ASP HB2 2.735 . 3.670 3.591 3.515 3.657 . 0 0 "[ . 1 . 2]" 1
170 1 25 ASP H 1 25 ASP QB 2.735 . 3.670 3.364 3.325 3.401 . 0 0 "[ . 1 . 2]" 1
171 1 25 ASP H 1 26 GLY H 2.485 . 3.170 2.633 2.592 2.702 . 0 0 "[ . 1 . 2]" 1
172 1 25 ASP H 1 27 LEU H 3.075 . 4.350 4.037 4.009 4.074 . 0 0 "[ . 1 . 2]" 1
173 1 25 ASP HA 1 26 GLY H 2.455 . 3.110 2.929 2.889 2.962 . 0 0 "[ . 1 . 2]" 1
174 1 25 ASP QB 1 27 LEU H 2.870 . 3.940 3.400 3.275 3.526 . 0 0 "[ . 1 . 2]" 1
175 1 25 ASP QB 1 27 LEU QD 3.995 . 6.190 2.926 2.720 3.137 . 0 0 "[ . 1 . 2]" 1
176 1 26 GLY H 1 26 GLY QA 2.145 . 2.490 2.224 2.219 2.235 . 0 0 "[ . 1 . 2]" 1
177 1 26 GLY H 1 27 LEU H 2.505 . 3.210 2.511 2.469 2.561 . 0 0 "[ . 1 . 2]" 1
178 1 27 LEU H 1 27 LEU HB2 2.425 . 3.050 2.547 2.503 2.581 . 0 0 "[ . 1 . 2]" 1
179 1 27 LEU H 1 27 LEU QB 2.425 . 2.660 2.504 2.463 2.537 . 0 0 "[ . 1 . 2]" 1
180 1 27 LEU H 1 27 LEU MD1 3.835 . 5.870 3.922 3.804 3.997 . 0 0 "[ . 1 . 2]" 1
181 1 27 LEU H 1 27 LEU QD 3.190 . 4.580 3.380 3.286 3.450 . 0 0 "[ . 1 . 2]" 1
182 1 27 LEU H 1 27 LEU MD2 3.835 . 5.870 3.691 3.592 3.776 . 0 0 "[ . 1 . 2]" 1
183 1 27 LEU H 1 27 LEU HG 2.750 . 3.700 2.784 2.631 2.904 . 0 0 "[ . 1 . 2]" 1
184 1 28 PRO HA 1 29 VAL H 2.225 . 2.650 2.668 2.503 2.755 0.105 8 0 "[ . 1 . 2]" 1
185 1 29 VAL H 1 29 VAL HA 2.315 . 2.830 2.893 2.885 2.898 0.068 11 0 "[ . 1 . 2]" 1
186 1 29 VAL H 1 29 VAL HB 2.440 . 3.080 2.583 2.541 2.695 . 0 0 "[ . 1 . 2]" 1
187 1 29 VAL H 1 29 VAL QG 3.430 . 5.060 2.268 2.020 2.403 . 0 0 "[ . 1 . 2]" 1
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