NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
564023 |
2lzo   |
18766 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lzo
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 221
_Distance_constraint_stats_list.Viol_count 822
_Distance_constraint_stats_list.Viol_total 1418.950
_Distance_constraint_stats_list.Viol_max 0.813
_Distance_constraint_stats_list.Viol_rms 0.0677
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0161
_Distance_constraint_stats_list.Viol_average_violations_only 0.0863
_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 ILE 0.008 0.008 11 0 "[ . 1 . 2]"
1 2 SER 0.162 0.139 20 0 "[ . 1 . 2]"
1 3 ILE 1.266 0.182 16 0 "[ . 1 . 2]"
1 4 ASP 0.502 0.044 20 0 "[ . 1 . 2]"
1 5 PRO 25.123 0.813 3 20 [**+****************-]
1 6 PRO 3.295 0.163 11 0 "[ . 1 . 2]"
1 7 CYS 4.813 0.112 17 0 "[ . 1 . 2]"
1 8 ARG 5.415 0.176 17 0 "[ . 1 . 2]"
1 9 PHE 3.591 0.145 17 0 "[ . 1 . 2]"
1 10 CYS 1.589 0.083 5 0 "[ . 1 . 2]"
1 11 TYR 8.823 0.157 12 0 "[ . 1 . 2]"
1 12 HIS 3.246 0.121 12 0 "[ . 1 . 2]"
1 13 ARG 0.745 0.042 12 0 "[ . 1 . 2]"
1 14 ASP 0.047 0.042 7 0 "[ . 1 . 2]"
1 15 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 SER 0.944 0.061 20 0 "[ . 1 . 2]"
1 17 GLY 2.609 0.083 7 0 "[ . 1 . 2]"
1 18 ASN 0.218 0.041 20 0 "[ . 1 . 2]"
1 19 CYS 0.050 0.015 12 0 "[ . 1 . 2]"
1 20 VAL 1.218 0.064 17 0 "[ . 1 . 2]"
1 21 TYR 4.122 0.157 12 0 "[ . 1 . 2]"
1 22 ASP 3.731 0.083 5 0 "[ . 1 . 2]"
1 23 ALA 2.541 0.086 14 0 "[ . 1 . 2]"
1 24 TYR 8.309 0.150 14 0 "[ . 1 . 2]"
1 25 GLY 7.216 0.150 14 0 "[ . 1 . 2]"
1 26 CYS 3.388 0.080 13 0 "[ . 1 . 2]"
1 27 GLY 4.521 0.172 5 0 "[ . 1 . 2]"
1 28 ALA 4.299 0.182 11 0 "[ . 1 . 2]"
1 29 VAL 1.249 0.182 11 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 ILE HA 1 2 SER H . . 3.130 2.500 2.139 3.138 0.008 11 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 3 ILE H . . 2.750 2.358 2.140 2.889 0.139 20 0 "[ . 1 . 2]" 1
3 1 3 ILE H 1 3 ILE HB . . 3.460 2.918 2.600 3.642 0.182 16 0 "[ . 1 . 2]" 1
4 1 3 ILE H 1 3 ILE HG12 . . 4.070 3.008 1.971 4.062 . 0 0 "[ . 1 . 2]" 1
5 1 3 ILE H 1 3 ILE HG13 . . 3.700 2.975 2.092 3.823 0.123 20 0 "[ . 1 . 2]" 1
6 1 3 ILE H 1 3 ILE MG . . 3.940 3.579 2.538 3.970 0.030 2 0 "[ . 1 . 2]" 1
7 1 3 ILE HA 1 3 ILE MG . . 3.560 2.250 2.037 2.350 . 0 0 "[ . 1 . 2]" 1
8 1 3 ILE HA 1 4 ASP H . . 2.570 2.264 2.212 2.364 . 0 0 "[ . 1 . 2]" 1
9 1 3 ILE HB 1 4 ASP H . . 3.760 3.508 2.527 3.804 0.044 20 0 "[ . 1 . 2]" 1
10 1 3 ILE MG 1 4 ASP H . . 3.990 2.475 1.916 3.748 . 0 0 "[ . 1 . 2]" 1
11 1 4 ASP H 1 4 ASP HB2 . . 3.540 3.561 3.544 3.573 0.033 5 0 "[ . 1 . 2]" 1
12 1 4 ASP H 1 4 ASP HB3 . . 2.890 2.572 2.271 2.842 . 0 0 "[ . 1 . 2]" 1
13 1 4 ASP HA 1 5 PRO QD . . 2.580 2.121 2.110 2.131 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASP HB2 1 5 PRO QD . . 3.320 1.940 1.931 1.952 . 0 0 "[ . 1 . 2]" 1
15 1 5 PRO HA 1 5 PRO HB2 . . 2.720 2.715 2.714 2.716 . 0 0 "[ . 1 . 2]" 1
16 1 5 PRO HA 1 5 PRO QG . . 2.690 3.503 3.503 3.503 0.813 3 20 [**+****************-] 1
17 1 5 PRO HA 1 6 PRO HD2 . . 2.700 2.534 2.529 2.539 . 0 0 "[ . 1 . 2]" 1
18 1 5 PRO HA 1 6 PRO HD3 . . 2.580 2.366 2.363 2.369 . 0 0 "[ . 1 . 2]" 1
19 1 5 PRO HB2 1 5 PRO QD . . 3.100 3.543 3.542 3.544 0.444 19 0 "[ . 1 . 2]" 1
20 1 5 PRO HB3 1 5 PRO QD . . 3.030 2.887 2.887 2.888 . 0 0 "[ . 1 . 2]" 1
21 1 6 PRO HA 1 6 PRO QG . . 3.340 3.503 3.502 3.503 0.163 11 0 "[ . 1 . 2]" 1
22 1 6 PRO HA 1 7 CYS H . . 2.480 2.481 2.473 2.487 0.007 18 0 "[ . 1 . 2]" 1
23 1 6 PRO QB 1 6 PRO HD3 . . 3.040 2.893 2.892 2.893 . 0 0 "[ . 1 . 2]" 1
24 1 6 PRO QB 1 7 CYS H . . 3.360 2.365 2.356 2.381 . 0 0 "[ . 1 . 2]" 1
25 1 7 CYS H 1 7 CYS HB2 . . 2.770 2.182 2.180 2.186 . 0 0 "[ . 1 . 2]" 1
26 1 7 CYS H 1 7 CYS HB3 . . 3.410 3.488 3.483 3.492 0.082 4 0 "[ . 1 . 2]" 1
27 1 7 CYS HA 1 7 CYS HB3 . . 3.010 2.671 2.669 2.674 . 0 0 "[ . 1 . 2]" 1
28 1 7 CYS HA 1 8 ARG H . . 2.530 2.593 2.590 2.595 0.065 11 0 "[ . 1 . 2]" 1
29 1 7 CYS HB2 1 8 ARG H . . 3.790 3.571 3.568 3.575 . 0 0 "[ . 1 . 2]" 1
30 1 7 CYS HB2 1 11 TYR H . . 4.100 4.188 4.180 4.212 0.112 17 0 "[ . 1 . 2]" 1
31 1 7 CYS HB2 1 12 HIS HA . . 3.430 2.204 2.154 2.231 . 0 0 "[ . 1 . 2]" 1
32 1 7 CYS HB3 1 8 ARG H . . 2.810 2.074 2.070 2.079 . 0 0 "[ . 1 . 2]" 1
33 1 7 CYS HB3 1 11 TYR H . . 3.980 3.989 3.981 4.004 0.024 17 0 "[ . 1 . 2]" 1
34 1 7 CYS HB3 1 11 TYR QB . . 2.670 1.988 1.968 2.035 . 0 0 "[ . 1 . 2]" 1
35 1 7 CYS HB3 1 12 HIS HA . . 3.830 3.265 3.218 3.287 . 0 0 "[ . 1 . 2]" 1
36 1 7 CYS HB3 1 19 CYS HB2 . . 3.850 3.684 3.677 3.698 . 0 0 "[ . 1 . 2]" 1
37 1 7 CYS HB3 1 19 CYS HB3 . . 2.870 2.095 2.066 2.112 . 0 0 "[ . 1 . 2]" 1
38 1 8 ARG H 1 8 ARG HA . . 3.020 2.768 2.765 2.769 . 0 0 "[ . 1 . 2]" 1
39 1 8 ARG H 1 8 ARG HB2 . . 2.510 2.289 2.239 2.571 0.061 17 0 "[ . 1 . 2]" 1
40 1 8 ARG H 1 8 ARG HB3 . . 3.720 3.541 3.525 3.589 . 0 0 "[ . 1 . 2]" 1
41 1 8 ARG H 1 8 ARG HG3 . . 3.030 2.754 2.626 3.206 0.176 17 0 "[ . 1 . 2]" 1
42 1 8 ARG H 1 11 TYR QB . . 3.250 2.455 2.448 2.470 . 0 0 "[ . 1 . 2]" 1
43 1 8 ARG HA 1 8 ARG HB2 . . 2.980 2.991 2.981 3.023 0.043 17 0 "[ . 1 . 2]" 1
44 1 8 ARG HA 1 8 ARG HB3 . . 2.860 2.625 2.462 2.658 . 0 0 "[ . 1 . 2]" 1
45 1 8 ARG HA 1 9 PHE H . . 2.400 2.534 2.519 2.545 0.145 17 0 "[ . 1 . 2]" 1
46 1 8 ARG HB2 1 9 PHE H . . 3.930 3.605 3.316 3.648 . 0 0 "[ . 1 . 2]" 1
47 1 8 ARG HB2 1 11 TYR QD . . 2.730 2.779 2.765 2.877 0.147 17 0 "[ . 1 . 2]" 1
48 1 8 ARG HB3 1 9 PHE H . . 2.950 2.174 2.131 2.198 . 0 0 "[ . 1 . 2]" 1
49 1 9 PHE H 1 9 PHE HA . . 2.960 2.785 2.782 2.787 . 0 0 "[ . 1 . 2]" 1
50 1 9 PHE H 1 9 PHE HB2 . . 2.560 2.556 2.509 2.563 0.003 9 0 "[ . 1 . 2]" 1
51 1 9 PHE H 1 9 PHE HB3 . . 2.580 2.503 2.496 2.549 . 0 0 "[ . 1 . 2]" 1
52 1 9 PHE HA 1 9 PHE HB2 . . 2.660 2.433 2.428 2.456 . 0 0 "[ . 1 . 2]" 1
53 1 9 PHE HA 1 9 PHE HB3 . . 2.980 3.025 3.024 3.026 0.046 4 0 "[ . 1 . 2]" 1
54 1 9 PHE HA 1 9 PHE QD . . 2.890 2.245 2.130 2.400 . 0 0 "[ . 1 . 2]" 1
55 1 9 PHE HA 1 10 CYS H . . 2.400 2.139 2.138 2.140 . 0 0 "[ . 1 . 2]" 1
56 1 9 PHE HA 1 11 TYR H . . 3.750 3.695 3.680 3.710 . 0 0 "[ . 1 . 2]" 1
57 1 9 PHE HB2 1 9 PHE QD . . 2.790 2.676 2.613 2.721 . 0 0 "[ . 1 . 2]" 1
58 1 9 PHE HB2 1 10 CYS H . . 4.480 4.318 4.308 4.345 . 0 0 "[ . 1 . 2]" 1
59 1 9 PHE HB3 1 9 PHE QD . . 2.460 2.273 2.264 2.288 . 0 0 "[ . 1 . 2]" 1
60 1 9 PHE HB3 1 10 CYS H . . 4.380 4.346 4.320 4.359 . 0 0 "[ . 1 . 2]" 1
61 1 9 PHE QD 1 10 CYS H . . 3.380 2.991 2.751 3.274 . 0 0 "[ . 1 . 2]" 1
62 1 10 CYS H 1 10 CYS HA . . 2.400 2.275 2.274 2.275 . 0 0 "[ . 1 . 2]" 1
63 1 10 CYS H 1 11 TYR H . . 2.670 2.602 2.599 2.611 . 0 0 "[ . 1 . 2]" 1
64 1 10 CYS HA 1 11 TYR H . . 3.270 2.921 2.917 2.924 . 0 0 "[ . 1 . 2]" 1
65 1 10 CYS HA 1 22 ASP H . . 4.270 4.349 4.342 4.353 0.083 5 0 "[ . 1 . 2]" 1
66 1 10 CYS HA 1 26 CYS QB . . 2.870 2.037 1.993 2.056 . 0 0 "[ . 1 . 2]" 1
67 1 10 CYS QB 1 21 TYR QE . . 3.180 2.415 2.389 2.442 . 0 0 "[ . 1 . 2]" 1
68 1 10 CYS QB 1 22 ASP H . . 4.050 3.353 3.340 3.370 . 0 0 "[ . 1 . 2]" 1
69 1 10 CYS QB 1 26 CYS QB . . 2.970 2.324 2.294 2.338 . 0 0 "[ . 1 . 2]" 1
70 1 11 TYR H 1 11 TYR QB . . 2.670 2.374 2.372 2.381 . 0 0 "[ . 1 . 2]" 1
71 1 11 TYR H 1 11 TYR QD . . 2.940 3.009 3.004 3.029 0.089 17 0 "[ . 1 . 2]" 1
72 1 11 TYR HA 1 11 TYR QD . . 3.160 2.634 2.627 2.650 . 0 0 "[ . 1 . 2]" 1
73 1 11 TYR HA 1 12 HIS H . . 2.630 2.508 2.498 2.515 . 0 0 "[ . 1 . 2]" 1
74 1 11 TYR HA 1 20 VAL H . . 4.530 3.776 3.742 3.828 . 0 0 "[ . 1 . 2]" 1
75 1 11 TYR HA 1 21 TYR HA . . 2.730 2.366 2.345 2.398 . 0 0 "[ . 1 . 2]" 1
76 1 11 TYR HA 1 22 ASP H . . 2.870 2.677 2.665 2.689 . 0 0 "[ . 1 . 2]" 1
77 1 11 TYR QB 1 11 TYR QD . . 2.440 2.189 2.187 2.190 . 0 0 "[ . 1 . 2]" 1
78 1 11 TYR QB 1 12 HIS H . . 2.970 2.224 2.208 2.242 . 0 0 "[ . 1 . 2]" 1
79 1 11 TYR QB 1 19 CYS HB2 . . 3.450 3.415 3.408 3.423 . 0 0 "[ . 1 . 2]" 1
80 1 11 TYR QB 1 19 CYS HB3 . . 2.660 1.949 1.946 1.951 . 0 0 "[ . 1 . 2]" 1
81 1 11 TYR QB 1 20 VAL H . . 4.080 2.962 2.927 3.041 . 0 0 "[ . 1 . 2]" 1
82 1 11 TYR QR 1 21 TYR H . . 2.900 3.050 3.046 3.057 0.157 12 0 "[ . 1 . 2]" 1
83 1 11 TYR QD 1 12 HIS H . . 3.630 3.644 3.638 3.654 0.024 12 0 "[ . 1 . 2]" 1
84 1 11 TYR QD 1 19 CYS HB2 . . 2.880 2.652 2.611 2.738 . 0 0 "[ . 1 . 2]" 1
85 1 11 TYR QD 1 19 CYS HB3 . . 2.820 2.356 2.309 2.444 . 0 0 "[ . 1 . 2]" 1
86 1 11 TYR QD 1 20 VAL H . . 3.540 3.257 3.207 3.387 . 0 0 "[ . 1 . 2]" 1
87 1 11 TYR QD 1 20 VAL HA . . 2.730 2.776 2.768 2.794 0.064 17 0 "[ . 1 . 2]" 1
88 1 11 TYR QE 1 21 TYR HB2 . . 2.940 2.249 2.228 2.305 . 0 0 "[ . 1 . 2]" 1
89 1 11 TYR QE 1 21 TYR QD . . 2.670 2.678 2.612 2.695 0.025 20 0 "[ . 1 . 2]" 1
90 1 12 HIS H 1 12 HIS QB . . 3.380 3.239 3.238 3.243 . 0 0 "[ . 1 . 2]" 1
91 1 12 HIS H 1 12 HIS HD2 . . 3.900 4.006 3.997 4.021 0.121 12 0 "[ . 1 . 2]" 1
92 1 12 HIS H 1 19 CYS HA . . 3.880 3.068 2.972 3.128 . 0 0 "[ . 1 . 2]" 1
93 1 12 HIS H 1 20 VAL H . . 2.770 1.859 1.846 1.869 . 0 0 "[ . 1 . 2]" 1
94 1 12 HIS H 1 20 VAL QG . . 3.900 3.220 3.178 3.235 . 0 0 "[ . 1 . 2]" 1
95 1 12 HIS HA 1 12 HIS QB . . 2.400 2.185 2.184 2.185 . 0 0 "[ . 1 . 2]" 1
96 1 12 HIS HA 1 13 ARG H . . 2.600 2.292 2.288 2.296 . 0 0 "[ . 1 . 2]" 1
97 1 12 HIS QB 1 12 HIS HD2 . . 3.030 2.971 2.970 2.974 . 0 0 "[ . 1 . 2]" 1
98 1 12 HIS QB 1 13 ARG H . . 2.670 2.696 2.684 2.706 0.036 7 0 "[ . 1 . 2]" 1
99 1 12 HIS HD2 1 13 ARG H . . 4.120 3.681 3.662 3.696 . 0 0 "[ . 1 . 2]" 1
100 1 12 HIS HD2 1 20 VAL QG . . 3.550 2.878 2.790 2.919 . 0 0 "[ . 1 . 2]" 1
101 1 12 HIS HE1 1 20 VAL QG . . 3.440 3.455 3.440 3.480 0.040 13 0 "[ . 1 . 2]" 1
102 1 12 HIS HE1 1 22 ASP HA . . 3.060 1.971 1.968 1.976 . 0 0 "[ . 1 . 2]" 1
103 1 12 HIS HE1 1 23 ALA H . . 3.830 3.448 3.416 3.480 . 0 0 "[ . 1 . 2]" 1
104 1 13 ARG H 1 13 ARG HB2 . . 2.750 2.281 2.167 2.422 . 0 0 "[ . 1 . 2]" 1
105 1 13 ARG H 1 13 ARG HB3 . . 3.840 2.899 2.655 3.476 . 0 0 "[ . 1 . 2]" 1
106 1 13 ARG HA 1 14 ASP H . . 2.440 2.139 2.138 2.141 . 0 0 "[ . 1 . 2]" 1
107 1 13 ARG HA 1 18 ASN H . . 4.110 3.627 3.358 3.830 . 0 0 "[ . 1 . 2]" 1
108 1 13 ARG HB3 1 14 ASP H . . 4.130 4.011 3.517 4.172 0.042 7 0 "[ . 1 . 2]" 1
109 1 13 ARG QD 1 17 GLY HA2 . . 3.070 2.817 1.975 3.084 0.014 7 0 "[ . 1 . 2]" 1
110 1 13 ARG QG 1 17 GLY HA2 . . 3.170 2.451 2.226 3.212 0.042 12 0 "[ . 1 . 2]" 1
111 1 14 ASP H 1 14 ASP HB2 . . 3.720 3.637 3.635 3.639 . 0 0 "[ . 1 . 2]" 1
112 1 14 ASP H 1 14 ASP HB3 . . 3.030 2.565 2.520 2.614 . 0 0 "[ . 1 . 2]" 1
113 1 14 ASP H 1 17 GLY H . . 3.630 3.505 3.271 3.632 0.002 20 0 "[ . 1 . 2]" 1
114 1 14 ASP H 1 18 ASN H . . 3.160 2.555 2.324 2.767 . 0 0 "[ . 1 . 2]" 1
115 1 14 ASP H 1 20 VAL QG . . 3.810 3.158 3.091 3.200 . 0 0 "[ . 1 . 2]" 1
116 1 14 ASP HA 1 14 ASP HB2 . . 2.640 2.381 2.361 2.403 . 0 0 "[ . 1 . 2]" 1
117 1 14 ASP HA 1 15 GLY H . . 2.800 2.659 2.610 2.693 . 0 0 "[ . 1 . 2]" 1
118 1 14 ASP HB2 1 15 GLY H . . 2.430 2.105 2.066 2.157 . 0 0 "[ . 1 . 2]" 1
119 1 14 ASP HB2 1 20 VAL QG . . 3.510 3.200 3.045 3.265 . 0 0 "[ . 1 . 2]" 1
120 1 14 ASP HB3 1 15 GLY H . . 3.910 3.618 3.587 3.649 . 0 0 "[ . 1 . 2]" 1
121 1 14 ASP HB3 1 20 VAL QG . . 2.860 2.116 2.005 2.167 . 0 0 "[ . 1 . 2]" 1
122 1 15 GLY H 1 15 GLY QA . . 2.400 2.200 2.193 2.206 . 0 0 "[ . 1 . 2]" 1
123 1 15 GLY H 1 16 SER H . . 2.890 2.642 2.589 2.733 . 0 0 "[ . 1 . 2]" 1
124 1 15 GLY QA 1 16 SER H . . 3.100 2.830 2.819 2.860 . 0 0 "[ . 1 . 2]" 1
125 1 16 SER H 1 16 SER HA . . 3.000 2.868 2.858 2.897 . 0 0 "[ . 1 . 2]" 1
126 1 16 SER H 1 16 SER QB . . 2.750 2.402 2.215 2.580 . 0 0 "[ . 1 . 2]" 1
127 1 16 SER H 1 17 GLY H . . 2.410 2.436 2.314 2.471 0.061 20 0 "[ . 1 . 2]" 1
128 1 16 SER HA 1 16 SER QB . . 2.610 2.383 2.304 2.476 . 0 0 "[ . 1 . 2]" 1
129 1 16 SER HA 1 17 GLY H . . 3.460 3.454 3.444 3.465 0.005 12 0 "[ . 1 . 2]" 1
130 1 16 SER QB 1 17 GLY H . . 3.090 2.945 2.906 2.983 . 0 0 "[ . 1 . 2]" 1
131 1 16 SER QB 1 18 ASN H . . 3.310 3.301 3.235 3.349 0.039 12 0 "[ . 1 . 2]" 1
132 1 16 SER QB 1 18 ASN HD21 . . 3.690 3.254 2.565 3.665 . 0 0 "[ . 1 . 2]" 1
133 1 17 GLY H 1 17 GLY HA2 . . 2.540 2.393 2.386 2.401 . 0 0 "[ . 1 . 2]" 1
134 1 17 GLY H 1 17 GLY HA3 . . 2.860 2.941 2.938 2.943 0.083 7 0 "[ . 1 . 2]" 1
135 1 17 GLY H 1 18 ASN H . . 2.590 2.155 2.133 2.176 . 0 0 "[ . 1 . 2]" 1
136 1 17 GLY HA2 1 18 ASN H . . 3.620 2.919 2.884 2.946 . 0 0 "[ . 1 . 2]" 1
137 1 17 GLY HA3 1 18 ASN H . . 3.690 3.508 3.498 3.521 . 0 0 "[ . 1 . 2]" 1
138 1 18 ASN H 1 18 ASN HB2 . . 2.670 2.609 2.594 2.711 0.041 20 0 "[ . 1 . 2]" 1
139 1 18 ASN H 1 18 ASN HB3 . . 3.960 3.671 3.654 3.732 . 0 0 "[ . 1 . 2]" 1
140 1 18 ASN HA 1 19 CYS H . . 2.460 2.299 2.183 2.336 . 0 0 "[ . 1 . 2]" 1
141 1 18 ASN HB2 1 18 ASN HD21 . . 2.760 2.146 2.114 2.215 . 0 0 "[ . 1 . 2]" 1
142 1 18 ASN HB2 1 18 ASN HD22 . . 3.620 3.446 3.433 3.472 . 0 0 "[ . 1 . 2]" 1
143 1 18 ASN HB2 1 19 CYS H . . 4.510 4.069 4.009 4.277 . 0 0 "[ . 1 . 2]" 1
144 1 18 ASN HB3 1 18 ASN HD21 . . 3.620 3.168 2.944 3.372 . 0 0 "[ . 1 . 2]" 1
145 1 18 ASN HB3 1 18 ASN HD22 . . 4.020 3.901 3.791 4.002 . 0 0 "[ . 1 . 2]" 1
146 1 18 ASN HB3 1 19 CYS H . . 3.130 2.797 2.689 3.145 0.015 12 0 "[ . 1 . 2]" 1
147 1 18 ASN HB3 1 20 VAL QG . . 3.350 3.325 3.315 3.338 . 0 0 "[ . 1 . 2]" 1
148 1 19 CYS H 1 19 CYS HB2 . . 2.610 2.523 2.512 2.559 . 0 0 "[ . 1 . 2]" 1
149 1 19 CYS H 1 19 CYS HB3 . . 3.910 3.614 3.590 3.622 . 0 0 "[ . 1 . 2]" 1
150 1 19 CYS H 1 20 VAL QG . . 4.580 4.080 4.042 4.159 . 0 0 "[ . 1 . 2]" 1
151 1 19 CYS HA 1 19 CYS HB3 . . 2.930 2.447 2.444 2.451 . 0 0 "[ . 1 . 2]" 1
152 1 19 CYS HA 1 20 VAL H . . 2.400 2.165 2.145 2.176 . 0 0 "[ . 1 . 2]" 1
153 1 19 CYS HA 1 20 VAL QG . . 3.410 3.251 3.212 3.291 . 0 0 "[ . 1 . 2]" 1
154 1 19 CYS HB2 1 20 VAL H . . 4.550 4.118 4.082 4.206 . 0 0 "[ . 1 . 2]" 1
155 1 19 CYS HB3 1 20 VAL H . . 3.710 3.207 3.138 3.359 . 0 0 "[ . 1 . 2]" 1
156 1 20 VAL H 1 20 VAL HB . . 3.970 3.868 3.841 3.879 . 0 0 "[ . 1 . 2]" 1
157 1 20 VAL H 1 20 VAL QG . . 2.910 2.171 2.114 2.188 . 0 0 "[ . 1 . 2]" 1
158 1 20 VAL HA 1 21 TYR H . . 2.440 2.237 2.233 2.240 . 0 0 "[ . 1 . 2]" 1
159 1 20 VAL HB 1 21 TYR H . . 2.860 2.836 2.830 2.852 . 0 0 "[ . 1 . 2]" 1
160 1 20 VAL QG 1 21 TYR H . . 3.650 3.354 3.351 3.360 . 0 0 "[ . 1 . 2]" 1
161 1 21 TYR H 1 21 TYR HB2 . . 2.600 2.574 2.568 2.578 . 0 0 "[ . 1 . 2]" 1
162 1 21 TYR H 1 21 TYR HB3 . . 2.640 2.488 2.483 2.493 . 0 0 "[ . 1 . 2]" 1
163 1 21 TYR HA 1 21 TYR QD . . 2.860 2.653 2.626 2.671 . 0 0 "[ . 1 . 2]" 1
164 1 21 TYR HA 1 22 ASP H . . 2.450 2.140 2.139 2.141 . 0 0 "[ . 1 . 2]" 1
165 1 21 TYR HB2 1 21 TYR QD . . 2.730 2.528 2.520 2.539 . 0 0 "[ . 1 . 2]" 1
166 1 21 TYR HB3 1 21 TYR QD . . 2.670 2.306 2.301 2.310 . 0 0 "[ . 1 . 2]" 1
167 1 21 TYR QD 1 22 ASP H . . 3.400 3.421 3.407 3.429 0.029 9 0 "[ . 1 . 2]" 1
168 1 21 TYR QD 1 23 ALA MB . . 3.500 2.876 2.862 2.891 . 0 0 "[ . 1 . 2]" 1
169 1 21 TYR QE 1 23 ALA HA . . 3.140 2.566 2.531 2.635 . 0 0 "[ . 1 . 2]" 1
170 1 21 TYR QE 1 23 ALA MB . . 3.310 3.330 3.322 3.335 0.025 20 0 "[ . 1 . 2]" 1
171 1 22 ASP H 1 22 ASP HB2 . . 2.760 2.287 2.270 2.304 . 0 0 "[ . 1 . 2]" 1
172 1 22 ASP H 1 22 ASP HB3 . . 3.040 2.823 2.802 2.844 . 0 0 "[ . 1 . 2]" 1
173 1 22 ASP H 1 26 CYS HA . . 4.700 4.730 4.726 4.737 0.037 13 0 "[ . 1 . 2]" 1
174 1 22 ASP HA 1 22 ASP HB2 . . 3.110 2.621 2.610 2.631 . 0 0 "[ . 1 . 2]" 1
175 1 22 ASP HA 1 22 ASP HB3 . . 3.020 2.997 2.994 3.001 . 0 0 "[ . 1 . 2]" 1
176 1 22 ASP HA 1 23 ALA H . . 2.540 2.292 2.285 2.295 . 0 0 "[ . 1 . 2]" 1
177 1 22 ASP HA 1 24 TYR H . . 4.110 3.170 3.164 3.178 . 0 0 "[ . 1 . 2]" 1
178 1 22 ASP HB3 1 24 TYR H . . 4.100 4.156 4.149 4.166 0.066 14 0 "[ . 1 . 2]" 1
179 1 22 ASP HB3 1 25 GLY H . . 4.060 3.429 3.416 3.455 . 0 0 "[ . 1 . 2]" 1
180 1 22 ASP HB3 1 26 CYS HA . . 3.670 2.413 2.399 2.424 . 0 0 "[ . 1 . 2]" 1
181 1 23 ALA H 1 23 ALA HA . . 3.060 2.829 2.826 2.835 . 0 0 "[ . 1 . 2]" 1
182 1 23 ALA H 1 23 ALA MB . . 2.600 2.086 2.073 2.098 . 0 0 "[ . 1 . 2]" 1
183 1 23 ALA H 1 24 TYR H . . 2.710 2.589 2.570 2.596 . 0 0 "[ . 1 . 2]" 1
184 1 23 ALA HA 1 23 ALA MB . . 2.590 2.097 2.093 2.100 . 0 0 "[ . 1 . 2]" 1
185 1 23 ALA HA 1 24 TYR H . . 3.320 3.404 3.401 3.406 0.086 14 0 "[ . 1 . 2]" 1
186 1 23 ALA MB 1 24 TYR H . . 3.060 3.083 3.076 3.091 0.031 17 0 "[ . 1 . 2]" 1
187 1 23 ALA MB 1 24 TYR QD . . 3.780 3.241 2.915 3.682 . 0 0 "[ . 1 . 2]" 1
188 1 24 TYR H 1 24 TYR HA . . 2.970 2.899 2.898 2.900 . 0 0 "[ . 1 . 2]" 1
189 1 24 TYR H 1 24 TYR HB2 . . 2.830 2.201 2.200 2.202 . 0 0 "[ . 1 . 2]" 1
190 1 24 TYR H 1 24 TYR HB3 . . 3.800 3.485 3.484 3.486 . 0 0 "[ . 1 . 2]" 1
191 1 24 TYR H 1 24 TYR QD . . 3.570 2.772 2.672 2.960 . 0 0 "[ . 1 . 2]" 1
192 1 24 TYR H 1 25 GLY H . . 2.580 2.494 2.490 2.496 . 0 0 "[ . 1 . 2]" 1
193 1 24 TYR HA 1 24 TYR HB2 . . 2.990 2.973 2.972 2.974 . 0 0 "[ . 1 . 2]" 1
194 1 24 TYR HA 1 24 TYR HB3 . . 2.910 2.677 2.677 2.678 . 0 0 "[ . 1 . 2]" 1
195 1 24 TYR HA 1 24 TYR QD . . 3.200 2.909 2.589 3.041 . 0 0 "[ . 1 . 2]" 1
196 1 24 TYR HA 1 25 GLY H . . 3.090 3.239 3.237 3.240 0.150 14 0 "[ . 1 . 2]" 1
197 1 24 TYR HB2 1 24 TYR QD . . 2.860 2.545 2.374 2.735 . 0 0 "[ . 1 . 2]" 1
198 1 24 TYR HB2 1 25 GLY H . . 3.700 3.712 3.710 3.714 0.014 16 0 "[ . 1 . 2]" 1
199 1 24 TYR HB3 1 24 TYR QD . . 2.760 2.328 2.278 2.421 . 0 0 "[ . 1 . 2]" 1
200 1 24 TYR HB3 1 25 GLY H . . 3.980 4.071 4.070 4.072 0.092 4 0 "[ . 1 . 2]" 1
201 1 25 GLY H 1 25 GLY HA2 . . 2.860 2.489 2.488 2.492 . 0 0 "[ . 1 . 2]" 1
202 1 25 GLY H 1 25 GLY HA3 . . 2.920 2.956 2.956 2.957 0.037 10 0 "[ . 1 . 2]" 1
203 1 25 GLY H 1 26 CYS H . . 3.130 3.203 3.196 3.210 0.080 13 0 "[ . 1 . 2]" 1
204 1 25 GLY HA2 1 26 CYS H . . 2.840 2.206 2.204 2.208 . 0 0 "[ . 1 . 2]" 1
205 1 25 GLY HA3 1 26 CYS H . . 3.650 3.436 3.434 3.439 . 0 0 "[ . 1 . 2]" 1
206 1 26 CYS H 1 26 CYS HA . . 3.130 2.916 2.915 2.917 . 0 0 "[ . 1 . 2]" 1
207 1 26 CYS H 1 26 CYS QB . . 2.680 2.573 2.567 2.581 . 0 0 "[ . 1 . 2]" 1
208 1 26 CYS H 1 27 GLY H . . 2.980 2.795 2.789 2.804 . 0 0 "[ . 1 . 2]" 1
209 1 26 CYS HA 1 26 CYS QB . . 2.560 2.181 2.180 2.182 . 0 0 "[ . 1 . 2]" 1
210 1 26 CYS HA 1 27 GLY H . . 2.920 2.987 2.978 2.991 0.071 7 0 "[ . 1 . 2]" 1
211 1 27 GLY H 1 27 GLY HA2 . . 2.870 2.495 2.324 2.914 0.044 7 0 "[ . 1 . 2]" 1
212 1 27 GLY H 1 27 GLY HA3 . . 3.040 2.812 2.331 2.956 . 0 0 "[ . 1 . 2]" 1
213 1 27 GLY H 1 28 ALA H . . 3.280 2.472 2.068 3.339 0.059 10 0 "[ . 1 . 2]" 1
214 1 27 GLY HA2 1 28 ALA H . . 3.190 3.150 2.173 3.266 0.076 17 0 "[ . 1 . 2]" 1
215 1 27 GLY HA3 1 28 ALA H . . 3.220 3.305 3.288 3.392 0.172 5 0 "[ . 1 . 2]" 1
216 1 28 ALA H 1 28 ALA MB . . 2.830 2.432 2.124 2.810 . 0 0 "[ . 1 . 2]" 1
217 1 28 ALA H 1 29 VAL H . . 3.340 2.896 2.554 3.335 . 0 0 "[ . 1 . 2]" 1
218 1 28 ALA HA 1 29 VAL H . . 3.020 2.804 2.283 3.202 0.182 11 0 "[ . 1 . 2]" 1
219 1 28 ALA MB 1 29 VAL H . . 3.700 3.543 3.381 3.671 . 0 0 "[ . 1 . 2]" 1
220 1 29 VAL H 1 29 VAL HB . . 4.050 3.094 2.515 3.819 . 0 0 "[ . 1 . 2]" 1
221 1 29 VAL H 1 29 VAL QG . . 3.650 2.168 1.899 2.579 . 0 0 "[ . 1 . 2]" 1
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