NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
614484 |
1orl   |
5767 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1orl
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 194
_Distance_constraint_stats_list.Viol_count 338
_Distance_constraint_stats_list.Viol_total 548.153
_Distance_constraint_stats_list.Viol_max 0.730
_Distance_constraint_stats_list.Viol_rms 0.0902
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0283
_Distance_constraint_stats_list.Viol_average_violations_only 0.1622
_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 LYS 0.000 0.000 . 0 "[ . 1]"
1 3 CYS 0.000 0.000 . 0 "[ . 1]"
1 4 CYS 0.000 0.000 . 0 "[ . 1]"
1 7 THR 0.244 0.027 7 0 "[ . 1]"
1 8 THR 0.132 0.035 7 0 "[ . 1]"
1 9 GLY 0.000 0.000 . 0 "[ . 1]"
1 10 ARG 0.000 0.000 . 0 "[ . 1]"
1 11 ASN 2.119 0.244 1 0 "[ . 1]"
1 12 ILE 1.690 0.212 2 0 "[ . 1]"
1 13 TYR 0.906 0.105 3 0 "[ . 1]"
1 14 ASN 0.790 0.075 6 0 "[ . 1]"
1 15 THR 0.000 0.000 . 0 "[ . 1]"
1 16 CYS 0.000 0.000 . 0 "[ . 1]"
1 17 ARG 4.099 0.623 1 2 "[+ .- 1]"
1 18 PHE 0.000 0.000 . 0 "[ . 1]"
1 19 ALA 0.000 0.000 . 0 "[ . 1]"
1 20 GLY 0.501 0.064 1 0 "[ . 1]"
1 21 GLY 1.642 0.249 3 0 "[ . 1]"
1 22 SER 1.227 0.248 5 0 "[ . 1]"
1 23 ARG 8.992 0.623 1 2 "[+ .- 1]"
1 24 GLU 1.715 0.456 10 0 "[ . 1]"
1 25 ARG 2.516 0.373 5 0 "[ . 1]"
1 26 CYS 1.429 0.164 5 0 "[ . 1]"
1 28 LYS 5.746 0.730 1 2 "[+ . -1]"
1 29 LEU 0.023 0.022 7 0 "[ . 1]"
1 30 SER 0.000 0.000 . 0 "[ . 1]"
1 32 CYS 0.348 0.083 10 0 "[ . 1]"
1 33 LYS 3.131 0.676 10 1 "[ . +]"
1 34 ILE 4.498 0.521 5 3 "[ -+ * 1]"
1 35 ILE 2.011 0.178 10 0 "[ . 1]"
1 38 SER 6.086 0.644 1 4 "[+ **. - 1]"
1 39 THR 0.394 0.046 10 0 "[ . 1]"
1 40 CYS 1.679 0.234 9 0 "[ . 1]"
1 42 SER 0.229 0.039 4 0 "[ . 1]"
1 44 TYR 0.000 0.000 . 0 "[ . 1]"
1 46 LYS 5.028 0.616 2 2 "[ + .- 1]"
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 LYS HA 1 1 LYS QG 10.000 . 3.780 2.961 2.277 3.374 . 0 0 "[ . 1]" 1
2 1 3 CYS H 1 3 CYS HB2 10.000 . 3.940 2.726 2.619 2.954 . 0 0 "[ . 1]" 1
3 1 3 CYS H 1 3 CYS QB 10.000 . 3.490 2.669 2.573 2.873 . 0 0 "[ . 1]" 1
4 1 3 CYS H 1 3 CYS HB3 10.000 . 3.940 3.813 3.766 3.925 . 0 0 "[ . 1]" 1
5 1 4 CYS H 1 4 CYS HB2 10.000 . 3.300 2.401 2.338 2.437 . 0 0 "[ . 1]" 1
6 1 4 CYS H 1 4 CYS HB3 10.000 . 4.020 3.637 3.601 3.668 . 0 0 "[ . 1]" 1
7 1 7 THR H 1 7 THR HB 10.000 . 2.940 2.582 2.535 2.654 . 0 0 "[ . 1]" 1
8 1 7 THR HA 1 7 THR HB 10.000 . 3.020 3.044 3.042 3.047 0.027 7 0 "[ . 1]" 1
9 1 8 THR H 1 8 THR HA 10.000 . 2.860 2.869 2.844 2.895 0.035 7 0 "[ . 1]" 1
10 1 8 THR H 1 8 THR HB 10.000 . 2.780 2.638 2.554 2.706 . 0 0 "[ . 1]" 1
11 1 8 THR HA 1 8 THR HB 10.000 . 3.060 3.039 3.034 3.047 . 0 0 "[ . 1]" 1
12 1 9 GLY H 1 9 GLY HA2 10.000 . 2.900 2.833 2.818 2.860 . 0 0 "[ . 1]" 1
13 1 9 GLY H 1 9 GLY HA3 10.000 . 2.900 2.282 2.279 2.286 . 0 0 "[ . 1]" 1
14 1 10 ARG H 1 10 ARG HG2 10.000 . 4.220 2.448 2.378 2.515 . 0 0 "[ . 1]" 1
15 1 10 ARG H 1 10 ARG QG 10.000 . 3.530 2.411 2.344 2.474 . 0 0 "[ . 1]" 1
16 1 10 ARG H 1 10 ARG HG3 10.000 . 4.220 3.628 3.560 3.665 . 0 0 "[ . 1]" 1
17 1 10 ARG HA 1 10 ARG HD2 10.000 . 3.540 3.380 3.279 3.441 . 0 0 "[ . 1]" 1
18 1 10 ARG HA 1 10 ARG HD3 10.000 . 3.540 2.163 2.129 2.187 . 0 0 "[ . 1]" 1
19 1 10 ARG HA 1 10 ARG HG2 10.000 . 4.020 2.808 2.748 2.864 . 0 0 "[ . 1]" 1
20 1 10 ARG HA 1 10 ARG QG 10.000 . 3.460 2.732 2.680 2.779 . 0 0 "[ . 1]" 1
21 1 10 ARG HA 1 10 ARG HG3 10.000 . 4.020 3.740 3.719 3.758 . 0 0 "[ . 1]" 1
22 1 10 ARG HE 1 10 ARG HG2 10.000 . 3.060 2.524 2.405 2.654 . 0 0 "[ . 1]" 1
23 1 10 ARG HE 1 10 ARG HG3 10.000 . 3.060 2.560 2.458 2.672 . 0 0 "[ . 1]" 1
24 1 11 ASN H 1 11 ASN HB2 10.000 . 3.060 2.609 2.576 2.640 . 0 0 "[ . 1]" 1
25 1 11 ASN H 1 11 ASN QB 10.000 . 2.810 2.210 2.188 2.235 . 0 0 "[ . 1]" 1
26 1 11 ASN H 1 11 ASN HB3 10.000 . 3.060 2.388 2.335 2.448 . 0 0 "[ . 1]" 1
27 1 11 ASN HB2 1 11 ASN HD22 10.000 . 3.860 4.072 4.053 4.104 0.244 1 0 "[ . 1]" 1
28 1 11 ASN HB3 1 11 ASN HD22 10.000 . 3.860 3.506 3.495 3.523 . 0 0 "[ . 1]" 1
29 1 12 ILE H 1 12 ILE HB 10.000 . 2.900 2.431 2.404 2.467 . 0 0 "[ . 1]" 1
30 1 12 ILE H 1 12 ILE MD 10.000 . 5.290 3.348 3.301 3.455 . 0 0 "[ . 1]" 1
31 1 12 ILE H 1 12 ILE HG12 10.000 . 3.420 3.589 3.549 3.632 0.212 2 0 "[ . 1]" 1
32 1 12 ILE H 1 12 ILE QG 10.000 . 3.050 2.188 2.156 2.225 . 0 0 "[ . 1]" 1
33 1 12 ILE H 1 12 ILE HG13 10.000 . 3.420 2.207 2.175 2.246 . 0 0 "[ . 1]" 1
34 1 12 ILE HA 1 12 ILE HG12 10.000 . 3.380 2.603 2.559 2.634 . 0 0 "[ . 1]" 1
35 1 12 ILE HA 1 12 ILE HG13 10.000 . 3.380 2.813 2.748 2.878 . 0 0 "[ . 1]" 1
36 1 12 ILE HB 1 12 ILE QG 10.000 . 2.710 2.459 2.438 2.471 . 0 0 "[ . 1]" 1
37 1 13 TYR H 1 13 TYR HA 10.000 . 2.700 2.791 2.772 2.805 0.105 3 0 "[ . 1]" 1
38 1 13 TYR H 1 13 TYR QE 10.000 . 6.830 6.204 6.188 6.215 . 0 0 "[ . 1]" 1
39 1 13 TYR HA 1 13 TYR QE 10.000 . 5.910 4.597 4.502 4.657 . 0 0 "[ . 1]" 1
40 1 14 ASN H 1 14 ASN HB2 10.000 . 3.460 2.269 2.257 2.287 . 0 0 "[ . 1]" 1
41 1 14 ASN H 1 14 ASN QB 10.000 . 3.030 2.243 2.232 2.260 . 0 0 "[ . 1]" 1
42 1 14 ASN H 1 14 ASN HB3 10.000 . 3.460 3.528 3.522 3.535 0.075 6 0 "[ . 1]" 1
43 1 14 ASN H 1 14 ASN QD 10.000 . 5.450 2.264 2.118 2.416 . 0 0 "[ . 1]" 1
44 1 14 ASN HA 1 14 ASN HD21 10.000 . 4.500 3.504 3.344 3.619 . 0 0 "[ . 1]" 1
45 1 14 ASN HA 1 14 ASN QD 10.000 . 4.260 3.297 3.166 3.388 . 0 0 "[ . 1]" 1
46 1 14 ASN HA 1 14 ASN HD22 10.000 . 4.500 4.017 3.916 4.097 . 0 0 "[ . 1]" 1
47 1 14 ASN HB2 1 14 ASN HD22 10.000 . 3.780 3.629 3.612 3.654 . 0 0 "[ . 1]" 1
48 1 14 ASN HB3 1 14 ASN HD22 10.000 . 4.100 4.111 4.093 4.124 0.024 8 0 "[ . 1]" 1
49 1 15 THR H 1 15 THR HB 10.000 . 2.780 2.495 2.469 2.536 . 0 0 "[ . 1]" 1
50 1 16 CYS H 1 16 CYS HB2 10.000 . 2.860 2.544 2.463 2.588 . 0 0 "[ . 1]" 1
51 1 16 CYS H 1 16 CYS HB3 10.000 . 2.860 2.328 2.294 2.380 . 0 0 "[ . 1]" 1
52 1 17 ARG H 1 17 ARG HB2 10.000 . 3.500 2.365 2.322 2.607 . 0 0 "[ . 1]" 1
53 1 17 ARG H 1 17 ARG QB 10.000 . 3.150 2.333 2.294 2.553 . 0 0 "[ . 1]" 1
54 1 17 ARG H 1 17 ARG HB3 10.000 . 3.500 3.569 3.553 3.646 0.146 5 0 "[ . 1]" 1
55 1 17 ARG H 1 17 ARG QD 10.000 . 5.420 4.263 3.110 4.443 . 0 0 "[ . 1]" 1
56 1 17 ARG H 1 17 ARG HG2 10.000 . 3.620 2.525 2.390 2.620 . 0 0 "[ . 1]" 1
57 1 17 ARG H 1 17 ARG QG 10.000 . 3.220 2.446 2.367 2.529 . 0 0 "[ . 1]" 1
58 1 17 ARG H 1 17 ARG HG3 10.000 . 3.620 3.312 3.151 3.828 0.208 5 0 "[ . 1]" 1
59 1 17 ARG HA 1 17 ARG HE 10.000 . 4.860 2.596 2.080 3.577 . 0 0 "[ . 1]" 1
60 1 17 ARG HA 1 17 ARG HG2 10.000 . 4.060 2.646 2.502 3.342 . 0 0 "[ . 1]" 1
61 1 17 ARG HA 1 17 ARG QG 10.000 . 3.800 2.585 2.464 3.125 . 0 0 "[ . 1]" 1
62 1 17 ARG HA 1 17 ARG HG3 10.000 . 4.060 3.727 3.693 3.757 . 0 0 "[ . 1]" 1
63 1 17 ARG QB 1 17 ARG HE 10.000 . 3.770 3.055 2.592 3.299 . 0 0 "[ . 1]" 1
64 1 17 ARG HB2 1 17 ARG HE 10.000 . 4.140 4.220 4.099 4.303 0.163 1 0 "[ . 1]" 1
65 1 17 ARG HB3 1 17 ARG HE 10.000 . 4.140 3.148 2.617 3.426 . 0 0 "[ . 1]" 1
66 1 17 ARG HE 1 17 ARG HG2 10.000 . 4.140 2.916 2.496 3.792 . 0 0 "[ . 1]" 1
67 1 17 ARG HE 1 17 ARG QG 10.000 . 3.680 2.699 2.456 3.446 . 0 0 "[ . 1]" 1
68 1 17 ARG HE 1 17 ARG HG3 10.000 . 4.140 3.636 2.582 3.955 . 0 0 "[ . 1]" 1
69 1 17 ARG QH1 1 23 ARG H . . 4.190 4.157 3.295 4.813 0.623 1 2 "[+ .- 1]" 1
70 1 18 PHE H 1 18 PHE QB 10.000 . 3.700 2.203 2.155 2.252 . 0 0 "[ . 1]" 1
71 1 19 ALA H 1 19 ALA HA 10.000 . 2.940 2.831 2.820 2.847 . 0 0 "[ . 1]" 1
72 1 20 GLY H 1 20 GLY HA2 10.000 . 2.940 2.485 2.361 2.648 . 0 0 "[ . 1]" 1
73 1 20 GLY H 1 20 GLY HA3 10.000 . 2.940 2.990 2.964 3.004 0.064 1 0 "[ . 1]" 1
74 1 21 GLY H 1 21 GLY HA2 10.000 . 2.740 2.904 2.774 2.989 0.249 3 0 "[ . 1]" 1
75 1 21 GLY H 1 21 GLY HA3 10.000 . 2.740 2.320 2.277 2.394 . 0 0 "[ . 1]" 1
76 1 22 SER H 1 22 SER HB2 10.000 . 3.460 2.699 2.515 3.708 0.248 5 0 "[ . 1]" 1
77 1 22 SER H 1 22 SER QB 10.000 . 3.160 2.563 2.471 2.864 . 0 0 "[ . 1]" 1
78 1 22 SER H 1 22 SER HB3 10.000 . 3.460 3.510 2.980 3.621 0.161 8 0 "[ . 1]" 1
79 1 22 SER H 1 25 ARG QB . . 3.470 2.757 2.183 2.983 . 0 0 "[ . 1]" 1
80 1 22 SER HA 1 22 SER QB 10.000 . 2.710 2.315 2.176 2.354 . 0 0 "[ . 1]" 1
81 1 23 ARG H 1 23 ARG HB2 10.000 . 2.980 2.512 2.446 2.652 . 0 0 "[ . 1]" 1
82 1 23 ARG H 1 23 ARG HB3 10.000 . 3.580 3.588 3.571 3.610 0.030 10 0 "[ . 1]" 1
83 1 23 ARG H 1 23 ARG HD2 10.000 . 4.500 4.649 4.516 4.724 0.224 1 0 "[ . 1]" 1
84 1 23 ARG H 1 23 ARG QD 10.000 . 4.600 4.028 3.740 4.126 . 0 0 "[ . 1]" 1
85 1 23 ARG H 1 23 ARG HD3 10.000 . 4.500 4.423 3.982 4.607 0.107 6 0 "[ . 1]" 1
86 1 23 ARG H 1 23 ARG HG2 10.000 . 3.420 3.258 2.914 3.453 0.033 6 0 "[ . 1]" 1
87 1 23 ARG H 1 23 ARG QG 10.000 . 3.090 2.195 2.117 2.308 . 0 0 "[ . 1]" 1
88 1 23 ARG H 1 23 ARG HG3 10.000 . 3.420 2.235 2.141 2.373 . 0 0 "[ . 1]" 1
89 1 23 ARG HA 1 23 ARG HE 10.000 . 4.940 4.297 3.383 5.187 0.247 6 0 "[ . 1]" 1
90 1 23 ARG HA 1 23 ARG HG2 10.000 . 3.700 2.436 2.309 2.523 . 0 0 "[ . 1]" 1
91 1 23 ARG HA 1 23 ARG QG 10.000 . 3.470 2.350 2.264 2.420 . 0 0 "[ . 1]" 1
92 1 23 ARG HA 1 23 ARG HG3 10.000 . 3.700 3.132 2.954 3.375 . 0 0 "[ . 1]" 1
93 1 23 ARG QB 1 23 ARG HE 10.000 . 3.990 2.372 2.181 2.489 . 0 0 "[ . 1]" 1
94 1 23 ARG QB 1 23 ARG QG 10.000 . 2.500 2.120 2.110 2.128 . 0 0 "[ . 1]" 1
95 1 23 ARG HB2 1 23 ARG HE 10.000 . 4.140 3.158 2.284 3.882 . 0 0 "[ . 1]" 1
96 1 23 ARG HB2 1 23 ARG HG2 10.000 . 3.050 3.051 3.040 3.060 0.010 1 0 "[ . 1]" 1
97 1 23 ARG HB2 1 23 ARG HG3 10.000 . 3.050 2.457 2.362 2.556 . 0 0 "[ . 1]" 1
98 1 23 ARG HB3 1 23 ARG HE 10.000 . 4.140 2.823 2.201 3.579 . 0 0 "[ . 1]" 1
99 1 23 ARG HB3 1 23 ARG HG2 10.000 . 3.060 2.532 2.427 2.650 . 0 0 "[ . 1]" 1
100 1 23 ARG HB3 1 23 ARG HG3 10.000 . 2.620 3.044 3.026 3.062 0.442 3 0 "[ . 1]" 1
101 1 24 GLU H 1 24 GLU HB2 10.000 . 3.060 2.380 2.174 2.491 . 0 0 "[ . 1]" 1
102 1 24 GLU H 1 24 GLU HB3 10.000 . 3.550 3.385 2.581 3.583 0.033 2 0 "[ . 1]" 1
103 1 24 GLU H 1 24 GLU HG2 10.000 . 4.020 3.520 3.151 4.285 0.265 10 0 "[ . 1]" 1
104 1 24 GLU H 1 24 GLU QG 10.000 . 4.200 2.598 2.130 3.896 . 0 0 "[ . 1]" 1
105 1 24 GLU H 1 24 GLU HG3 10.000 . 4.020 2.840 2.157 4.476 0.456 10 0 "[ . 1]" 1
106 1 24 GLU HA 1 24 GLU HG2 10.000 . 3.540 2.444 2.381 2.517 . 0 0 "[ . 1]" 1
107 1 24 GLU HA 1 24 GLU QG 10.000 . 3.370 2.367 2.303 2.469 . 0 0 "[ . 1]" 1
108 1 24 GLU HA 1 24 GLU HG3 10.000 . 3.540 3.219 3.020 3.640 0.100 10 0 "[ . 1]" 1
109 1 25 ARG H 1 25 ARG QB . . 2.900 2.149 2.105 2.197 . 0 0 "[ . 1]" 1
110 1 25 ARG H 1 25 ARG HD2 10.000 . 5.500 5.198 4.846 5.866 0.366 1 0 "[ . 1]" 1
111 1 25 ARG H 1 25 ARG HD3 10.000 . 5.500 5.255 4.599 5.873 0.373 5 0 "[ . 1]" 1
112 1 25 ARG H 1 25 ARG HG2 10.000 . 4.580 4.425 4.213 4.550 . 0 0 "[ . 1]" 1
113 1 25 ARG H 1 25 ARG QG 10.000 . 4.260 3.904 3.843 3.945 . 0 0 "[ . 1]" 1
114 1 25 ARG H 1 25 ARG HG3 10.000 . 4.580 4.356 4.272 4.468 . 0 0 "[ . 1]" 1
115 1 25 ARG HA 1 25 ARG HE 10.000 . 5.060 4.566 3.678 5.126 0.066 1 0 "[ . 1]" 1
116 1 25 ARG HA 1 25 ARG HG2 10.000 . 3.820 2.909 2.389 3.199 . 0 0 "[ . 1]" 1
117 1 25 ARG HA 1 25 ARG QG 10.000 . 3.500 2.326 2.243 2.430 . 0 0 "[ . 1]" 1
118 1 25 ARG HA 1 25 ARG HG3 10.000 . 3.820 2.753 2.295 3.674 . 0 0 "[ . 1]" 1
119 1 25 ARG QB 1 25 ARG HE . . 4.190 2.865 2.133 3.953 . 0 0 "[ . 1]" 1
120 1 25 ARG QB 1 26 CYS H . . 2.990 2.375 2.298 2.469 . 0 0 "[ . 1]" 1
121 1 26 CYS H 1 26 CYS HB2 10.000 . 3.420 2.427 2.396 2.481 . 0 0 "[ . 1]" 1
122 1 26 CYS H 1 26 CYS QB 10.000 . 3.100 2.389 2.360 2.437 . 0 0 "[ . 1]" 1
123 1 26 CYS H 1 26 CYS HB3 10.000 . 3.420 3.563 3.550 3.584 0.164 5 0 "[ . 1]" 1
124 1 28 LYS H 1 28 LYS HB2 10.000 . 2.900 2.144 2.018 2.288 . 0 0 "[ . 1]" 1
125 1 28 LYS H 1 28 LYS HB3 10.000 . 3.480 3.028 2.478 3.525 0.045 3 0 "[ . 1]" 1
126 1 28 LYS H 1 28 LYS QD 10.000 . 5.900 3.890 2.263 4.465 . 0 0 "[ . 1]" 1
127 1 28 LYS H 1 28 LYS QE 10.000 . 6.380 5.393 4.363 5.803 . 0 0 "[ . 1]" 1
128 1 28 LYS H 1 28 LYS HG2 10.000 . 3.700 4.031 3.731 4.430 0.730 1 2 "[+ . -1]" 1
129 1 28 LYS H 1 28 LYS QG 10.000 . 4.100 3.538 2.403 3.868 . 0 0 "[ . 1]" 1
130 1 28 LYS H 1 28 LYS HG3 10.000 . 3.960 4.029 2.432 4.356 0.396 10 0 "[ . 1]" 1
131 1 28 LYS HA 1 28 LYS QD 10.000 . 5.100 2.990 2.410 3.988 . 0 0 "[ . 1]" 1
132 1 28 LYS HA 1 28 LYS HG2 10.000 . 3.660 2.767 2.356 3.599 . 0 0 "[ . 1]" 1
133 1 28 LYS HA 1 28 LYS QG 10.000 . 3.490 2.324 2.282 2.348 . 0 0 "[ . 1]" 1
134 1 28 LYS HA 1 28 LYS HG3 10.000 . 3.660 3.014 2.308 3.615 . 0 0 "[ . 1]" 1
135 1 29 LEU H 1 29 LEU HB2 10.000 . 2.860 2.411 2.353 2.500 . 0 0 "[ . 1]" 1
136 1 29 LEU H 1 29 LEU QB 10.000 . 2.580 2.181 2.155 2.235 . 0 0 "[ . 1]" 1
137 1 29 LEU H 1 29 LEU HB3 10.000 . 3.310 2.493 2.449 2.592 . 0 0 "[ . 1]" 1
138 1 29 LEU H 1 29 LEU HG 10.000 . 4.500 4.481 4.462 4.522 0.022 7 0 "[ . 1]" 1
139 1 30 SER H 1 30 SER HB2 10.000 . 3.780 3.592 3.568 3.613 . 0 0 "[ . 1]" 1
140 1 30 SER H 1 30 SER QB 10.000 . 3.480 2.604 2.514 2.667 . 0 0 "[ . 1]" 1
141 1 30 SER H 1 30 SER HB3 10.000 . 3.780 2.674 2.570 2.753 . 0 0 "[ . 1]" 1
142 1 30 SER H 1 30 SER HG 10.000 . 2.820 1.898 1.833 1.942 . 0 0 "[ . 1]" 1
143 1 32 CYS H 1 32 CYS HB2 10.000 . 3.580 2.568 2.517 2.613 . 0 0 "[ . 1]" 1
144 1 32 CYS H 1 32 CYS QB 10.000 . 3.160 2.516 2.474 2.555 . 0 0 "[ . 1]" 1
145 1 32 CYS H 1 32 CYS HB3 10.000 . 3.580 3.615 3.578 3.663 0.083 10 0 "[ . 1]" 1
146 1 33 LYS H 1 33 LYS QD 10.000 . 4.620 4.210 3.682 4.388 . 0 0 "[ . 1]" 1
147 1 33 LYS H 1 33 LYS HE2 10.000 . 4.020 4.180 3.973 4.696 0.676 10 1 "[ . +]" 1
148 1 33 LYS H 1 33 LYS QE 10.000 . 3.800 3.313 3.083 3.759 . 0 0 "[ . 1]" 1
149 1 33 LYS H 1 33 LYS HE3 10.000 . 4.020 3.486 3.212 4.038 0.018 1 0 "[ . 1]" 1
150 1 33 LYS H 1 33 LYS HG2 10.000 . 4.220 2.549 2.227 2.672 . 0 0 "[ . 1]" 1
151 1 33 LYS H 1 33 LYS HG3 10.000 . 3.780 3.869 3.264 4.038 0.258 6 0 "[ . 1]" 1
152 1 34 ILE H 1 34 ILE HA 10.000 . 3.000 2.984 2.939 2.994 . 0 0 "[ . 1]" 1
153 1 34 ILE H 1 34 ILE HB 10.000 . 2.940 2.634 2.493 2.908 . 0 0 "[ . 1]" 1
154 1 34 ILE H 1 34 ILE MD 10.000 . 5.610 3.809 3.337 4.323 . 0 0 "[ . 1]" 1
155 1 34 ILE H 1 34 ILE HG12 10.000 . 3.580 2.871 2.475 3.864 0.284 1 0 "[ . 1]" 1
156 1 34 ILE H 1 34 ILE QG 10.000 . 3.250 2.734 2.451 2.971 . 0 0 "[ . 1]" 1
157 1 34 ILE H 1 34 ILE HG13 10.000 . 3.580 3.934 3.007 4.101 0.521 5 3 "[ -+ * 1]" 1
158 1 34 ILE HA 1 34 ILE MD 10.000 . 4.450 2.435 2.166 3.835 . 0 0 "[ . 1]" 1
159 1 34 ILE HB 1 34 ILE HG12 10.000 . 2.940 2.505 2.371 3.042 0.102 1 0 "[ . 1]" 1
160 1 34 ILE HB 1 34 ILE QG 10.000 . 2.580 2.158 2.126 2.322 . 0 0 "[ . 1]" 1
161 1 34 ILE HB 1 34 ILE HG13 10.000 . 2.940 2.373 2.322 2.420 . 0 0 "[ . 1]" 1
162 1 35 ILE H 1 35 ILE HA 10.000 . 2.780 2.952 2.943 2.958 0.178 10 0 "[ . 1]" 1
163 1 35 ILE H 1 35 ILE HB 10.000 . 3.870 3.900 3.873 3.918 0.048 10 0 "[ . 1]" 1
164 1 35 ILE H 1 35 ILE MD 10.000 . 4.730 4.104 4.046 4.176 . 0 0 "[ . 1]" 1
165 1 35 ILE H 1 35 ILE HG12 10.000 . 3.580 2.500 2.423 2.616 . 0 0 "[ . 1]" 1
166 1 35 ILE H 1 35 ILE QG 10.000 . 3.290 2.412 2.342 2.484 . 0 0 "[ . 1]" 1
167 1 35 ILE H 1 35 ILE HG13 10.000 . 3.580 3.188 3.087 3.290 . 0 0 "[ . 1]" 1
168 1 35 ILE HA 1 35 ILE HB 10.000 . 2.980 2.437 2.408 2.487 . 0 0 "[ . 1]" 1
169 1 38 SER H 1 38 SER HB2 10.000 . 3.100 3.033 2.943 3.225 0.125 1 0 "[ . 1]" 1
170 1 38 SER H 1 38 SER HB3 10.000 . 3.100 3.602 3.516 3.744 0.644 1 4 "[+ **. - 1]" 1
171 1 38 SER HA 1 38 SER HB2 10.000 . 2.940 2.476 2.457 2.508 . 0 0 "[ . 1]" 1
172 1 38 SER HA 1 38 SER QB 10.000 . 2.640 2.371 2.357 2.394 . 0 0 "[ . 1]" 1
173 1 38 SER HA 1 38 SER HB3 10.000 . 2.940 3.034 3.024 3.040 0.100 10 0 "[ . 1]" 1
174 1 39 THR H 1 39 THR HB 10.000 . 3.180 2.807 2.476 2.953 . 0 0 "[ . 1]" 1
175 1 39 THR HA 1 39 THR HB 10.000 . 3.020 3.059 3.041 3.066 0.046 10 0 "[ . 1]" 1
176 1 40 CYS H 1 40 CYS HB2 10.000 . 3.100 2.721 2.380 2.855 . 0 0 "[ . 1]" 1
177 1 40 CYS H 1 40 CYS QB 10.000 . 3.390 2.664 2.350 2.785 . 0 0 "[ . 1]" 1
178 1 40 CYS H 1 40 CYS HB3 10.000 . 3.640 3.807 3.628 3.874 0.234 9 0 "[ . 1]" 1
179 1 42 SER H 1 42 SER HA 10.000 . 2.860 2.837 2.504 2.899 0.039 4 0 "[ . 1]" 1
180 1 42 SER H 1 42 SER QB 10.000 . 3.820 2.320 2.228 2.501 . 0 0 "[ . 1]" 1
181 1 44 TYR H 1 44 TYR HB2 10.000 . 4.060 2.586 2.499 2.740 . 0 0 "[ . 1]" 1
182 1 44 TYR H 1 44 TYR QB 10.000 . 3.610 2.540 2.460 2.683 . 0 0 "[ . 1]" 1
183 1 44 TYR H 1 44 TYR HB3 10.000 . 4.060 3.721 3.672 3.829 . 0 0 "[ . 1]" 1
184 1 44 TYR H 1 44 TYR QE 10.000 . 6.830 4.824 4.611 5.144 . 0 0 "[ . 1]" 1
185 1 46 LYS H 1 46 LYS HD2 10.000 . 5.500 4.473 3.114 5.874 0.374 2 0 "[ . 1]" 1
186 1 46 LYS H 1 46 LYS QD 10.000 . 5.100 3.572 2.465 4.769 . 0 0 "[ . 1]" 1
187 1 46 LYS H 1 46 LYS HD3 10.000 . 5.500 4.034 2.584 5.921 0.421 7 0 "[ . 1]" 1
188 1 46 LYS H 1 46 LYS HE2 10.000 . 5.500 4.775 2.608 5.949 0.449 2 0 "[ . 1]" 1
189 1 46 LYS H 1 46 LYS HE3 10.000 . 5.500 4.686 2.833 6.116 0.616 2 2 "[ + .- 1]" 1
190 1 46 LYS H 1 46 LYS QG 10.000 . 5.140 3.835 2.532 4.352 . 0 0 "[ . 1]" 1
191 1 46 LYS HA 1 46 LYS HD2 10.000 . 3.660 3.328 2.344 4.094 0.434 4 0 "[ . 1]" 1
192 1 46 LYS HA 1 46 LYS QD 10.000 . 3.280 2.622 2.161 3.395 0.115 7 0 "[ . 1]" 1
193 1 46 LYS HA 1 46 LYS HD3 10.000 . 3.660 3.174 2.181 3.926 0.266 7 0 "[ . 1]" 1
194 1 46 LYS HA 1 46 LYS QE 10.000 . 5.900 3.407 2.000 4.600 . 0 0 "[ . 1]" 1
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