NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
556787 |
2lxg   |
20048 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lxg
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 172
_Distance_constraint_stats_list.Viol_count 262
_Distance_constraint_stats_list.Viol_total 151.752
_Distance_constraint_stats_list.Viol_max 0.145
_Distance_constraint_stats_list.Viol_rms 0.0104
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0290
_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 0.093 0.041 7 0 "[ . 1 . 2]"
1 2 CYS 0.549 0.088 8 0 "[ . 1 . 2]"
1 3 ASN 0.868 0.088 8 0 "[ . 1 . 2]"
1 4 CYS 0.552 0.087 5 0 "[ . 1 . 2]"
1 5 SER 0.035 0.020 20 0 "[ . 1 . 2]"
1 6 SER 1.040 0.050 20 0 "[ . 1 . 2]"
1 7 LYS 1.304 0.061 16 0 "[ . 1 . 2]"
1 8 TRP 0.912 0.056 16 0 "[ . 1 . 2]"
1 9 CYS 0.428 0.049 17 0 "[ . 1 . 2]"
1 10 ARG 3.030 0.094 7 0 "[ . 1 . 2]"
1 11 ASP 0.631 0.086 15 0 "[ . 1 . 2]"
1 12 HIS 0.147 0.023 11 0 "[ . 1 . 2]"
1 13 SER 0.698 0.097 11 0 "[ . 1 . 2]"
1 14 ARG 0.410 0.145 8 0 "[ . 1 . 2]"
1 15 CYS 0.556 0.097 11 0 "[ . 1 . 2]"
1 16 CYS 0.608 0.110 3 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 CYS H 2.920 . 2.920 2.634 2.277 2.948 0.028 20 0 "[ . 1 . 2]" 1
2 1 1 CYS HB2 1 2 CYS H 3.950 . 3.950 3.189 1.939 3.991 0.041 7 0 "[ . 1 . 2]" 1
3 1 1 CYS HB3 1 2 CYS H 4.450 . 4.450 3.056 1.870 4.172 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS H 1 2 CYS HB2 4.100 . 4.100 3.583 3.518 3.789 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS H 1 2 CYS HB3 3.520 . 3.520 2.755 2.465 3.397 . 0 0 "[ . 1 . 2]" 1
6 1 2 CYS H 1 3 ASN H 4.580 . 4.580 4.544 4.320 4.668 0.088 8 0 "[ . 1 . 2]" 1
7 1 2 CYS HA 1 3 ASN H 3.500 . 3.500 2.631 2.454 2.803 . 0 0 "[ . 1 . 2]" 1
8 1 2 CYS HB2 1 3 ASN H 3.410 . 3.410 2.196 1.875 2.498 . 0 0 "[ . 1 . 2]" 1
9 1 2 CYS HB2 1 8 TRP HE3 4.980 . 4.980 3.400 2.897 3.876 . 0 0 "[ . 1 . 2]" 1
10 1 2 CYS HB2 1 8 TRP HZ3 5.230 . 5.230 2.064 1.872 2.329 . 0 0 "[ . 1 . 2]" 1
11 1 2 CYS HB2 1 9 CYS QB 4.700 . 4.700 2.385 1.849 3.242 . 0 0 "[ . 1 . 2]" 1
12 1 2 CYS HB3 1 8 TRP HZ2 5.500 . 5.500 5.423 5.059 5.542 0.042 18 0 "[ . 1 . 2]" 1
13 1 2 CYS HB3 1 8 TRP HZ3 5.500 . 5.500 2.103 1.857 2.891 . 0 0 "[ . 1 . 2]" 1
14 1 3 ASN H 1 3 ASN HB2 3.650 . 3.650 3.162 1.985 3.689 0.039 10 0 "[ . 1 . 2]" 1
15 1 3 ASN H 1 3 ASN HB3 3.620 . 3.620 2.833 2.519 3.233 . 0 0 "[ . 1 . 2]" 1
16 1 3 ASN H 1 9 CYS QB 4.820 . 4.820 3.124 2.304 3.582 . 0 0 "[ . 1 . 2]" 1
17 1 3 ASN HA 1 4 CYS H 2.800 . 2.800 2.229 2.178 2.315 . 0 0 "[ . 1 . 2]" 1
18 1 3 ASN HA 1 4 CYS HB2 4.350 . 4.350 4.345 4.217 4.437 0.087 5 0 "[ . 1 . 2]" 1
19 1 3 ASN HA 1 5 SER H 4.420 . 4.420 3.699 3.404 4.125 . 0 0 "[ . 1 . 2]" 1
20 1 3 ASN HB2 1 4 CYS H 5.180 . 5.180 3.715 3.031 4.656 . 0 0 "[ . 1 . 2]" 1
21 1 3 ASN HB2 1 5 SER H 4.780 . 4.780 3.255 2.444 4.779 . 0 0 "[ . 1 . 2]" 1
22 1 3 ASN HB2 1 6 SER H 4.840 . 4.840 4.255 3.767 4.856 0.016 5 0 "[ . 1 . 2]" 1
23 1 3 ASN HB3 1 4 CYS H 4.870 . 4.870 4.126 3.295 4.548 . 0 0 "[ . 1 . 2]" 1
24 1 3 ASN HD21 1 5 SER HA 5.040 . 5.040 4.631 3.759 5.038 . 0 0 "[ . 1 . 2]" 1
25 1 3 ASN HD21 1 5 SER QB 4.780 . 4.780 2.155 1.841 3.228 . 0 0 "[ . 1 . 2]" 1
26 1 3 ASN HD22 1 5 SER QB 4.240 . 4.240 3.185 2.433 3.913 . 0 0 "[ . 1 . 2]" 1
27 1 4 CYS H 1 4 CYS HB2 3.900 . 3.900 2.181 2.079 2.395 . 0 0 "[ . 1 . 2]" 1
28 1 4 CYS H 1 4 CYS HB3 3.900 . 3.900 3.481 3.444 3.538 . 0 0 "[ . 1 . 2]" 1
29 1 4 CYS H 1 5 SER H 3.770 . 3.770 2.680 2.567 2.849 . 0 0 "[ . 1 . 2]" 1
30 1 4 CYS HA 1 5 SER H 4.200 . 4.200 3.455 3.267 3.553 . 0 0 "[ . 1 . 2]" 1
31 1 4 CYS HA 1 10 ARG H 4.730 . 4.730 3.697 3.297 4.237 . 0 0 "[ . 1 . 2]" 1
32 1 4 CYS HA 1 10 ARG HB2 5.010 . 5.010 4.835 4.503 5.022 0.012 3 0 "[ . 1 . 2]" 1
33 1 4 CYS HA 1 10 ARG HB3 5.360 . 5.360 5.293 4.987 5.386 0.026 10 0 "[ . 1 . 2]" 1
34 1 4 CYS HA 1 10 ARG HG3 4.350 . 4.350 2.396 2.032 2.903 . 0 0 "[ . 1 . 2]" 1
35 1 4 CYS HB2 1 5 SER H 4.520 . 4.520 3.106 2.666 3.656 . 0 0 "[ . 1 . 2]" 1
36 1 4 CYS HB2 1 16 CYS HA 5.280 . 5.280 4.970 4.302 5.324 0.044 20 0 "[ . 1 . 2]" 1
37 1 4 CYS HB3 1 5 SER H 5.180 . 5.180 3.822 3.475 4.168 . 0 0 "[ . 1 . 2]" 1
38 1 5 SER H 1 5 SER QB 3.460 . 3.460 2.204 1.927 2.815 . 0 0 "[ . 1 . 2]" 1
39 1 5 SER H 1 6 SER H 3.290 . 3.290 2.743 2.457 2.964 . 0 0 "[ . 1 . 2]" 1
40 1 5 SER HA 1 6 SER H 3.550 . 3.550 3.478 3.377 3.570 0.020 20 0 "[ . 1 . 2]" 1
41 1 5 SER QB 1 6 SER H 4.440 . 4.440 2.982 2.556 3.480 . 0 0 "[ . 1 . 2]" 1
42 1 6 SER H 1 6 SER HB2 3.550 . 3.550 2.184 2.000 2.373 . 0 0 "[ . 1 . 2]" 1
43 1 6 SER H 1 6 SER HB3 3.390 . 3.390 3.215 2.911 3.404 0.014 16 0 "[ . 1 . 2]" 1
44 1 6 SER H 1 7 LYS H 4.450 . 4.450 4.418 4.316 4.500 0.050 20 0 "[ . 1 . 2]" 1
45 1 6 SER H 1 9 CYS QB . . 4.290 3.076 2.822 3.400 . 0 0 "[ . 1 . 2]" 1
46 1 6 SER HA 1 7 LYS H 2.400 . 2.400 2.207 2.189 2.224 . 0 0 "[ . 1 . 2]" 1
47 1 6 SER HA 1 7 LYS HA 4.950 . 4.950 4.500 4.466 4.538 . 0 0 "[ . 1 . 2]" 1
48 1 6 SER HA 1 7 LYS QB 4.240 . 4.240 4.108 3.998 4.276 0.036 14 0 "[ . 1 . 2]" 1
49 1 6 SER HA 1 8 TRP H 3.990 . 3.990 3.872 3.667 4.009 0.019 16 0 "[ . 1 . 2]" 1
50 1 6 SER HA 1 9 CYS H 4.620 . 4.620 4.618 4.511 4.669 0.049 17 0 "[ . 1 . 2]" 1
51 1 6 SER HB2 1 7 LYS H 4.560 . 4.560 4.571 4.519 4.603 0.043 18 0 "[ . 1 . 2]" 1
52 1 6 SER HB3 1 7 LYS H 3.870 . 3.870 3.799 3.635 3.899 0.029 17 0 "[ . 1 . 2]" 1
53 1 6 SER HB3 1 8 TRP H 4.210 . 4.210 3.076 2.867 3.355 . 0 0 "[ . 1 . 2]" 1
54 1 6 SER HB3 1 8 TRP HB3 4.490 . 4.490 2.678 2.447 2.961 . 0 0 "[ . 1 . 2]" 1
55 1 6 SER HB3 1 9 CYS H 3.950 . 3.950 2.327 2.203 2.465 . 0 0 "[ . 1 . 2]" 1
56 1 6 SER HB3 1 9 CYS QB . . 3.450 2.933 2.663 3.149 . 0 0 "[ . 1 . 2]" 1
57 1 7 LYS H 1 7 LYS HA 3.000 . 3.000 2.792 2.749 2.829 . 0 0 "[ . 1 . 2]" 1
58 1 7 LYS H 1 7 LYS QB 2.470 . 2.470 2.179 1.992 2.370 . 0 0 "[ . 1 . 2]" 1
59 1 7 LYS H 1 7 LYS HD2 4.820 . 4.820 3.895 2.000 4.881 0.061 16 0 "[ . 1 . 2]" 1
60 1 7 LYS H 1 7 LYS HD3 4.900 . 4.900 4.401 2.714 4.925 0.025 13 0 "[ . 1 . 2]" 1
61 1 7 LYS H 1 7 LYS QG 4.330 . 4.330 3.148 2.000 3.990 . 0 0 "[ . 1 . 2]" 1
62 1 7 LYS H 1 8 TRP H 3.130 . 3.130 2.869 2.721 3.010 . 0 0 "[ . 1 . 2]" 1
63 1 7 LYS H 1 9 CYS H 4.780 . 4.780 4.660 4.516 4.764 . 0 0 "[ . 1 . 2]" 1
64 1 7 LYS HA 1 7 LYS HD3 4.980 . 4.980 4.117 2.995 4.671 . 0 0 "[ . 1 . 2]" 1
65 1 7 LYS HA 1 8 TRP H 3.880 . 3.880 3.556 3.495 3.584 . 0 0 "[ . 1 . 2]" 1
66 1 7 LYS HA 1 8 TRP HA 4.950 . 4.950 4.920 4.882 4.953 0.003 20 0 "[ . 1 . 2]" 1
67 1 7 LYS HA 1 9 CYS H 5.000 . 5.000 4.655 4.414 4.801 . 0 0 "[ . 1 . 2]" 1
68 1 7 LYS HA 1 10 ARG H 3.620 . 3.620 3.513 3.333 3.646 0.026 7 0 "[ . 1 . 2]" 1
69 1 7 LYS HA 1 10 ARG HB2 4.010 . 4.010 2.599 2.529 2.676 . 0 0 "[ . 1 . 2]" 1
70 1 7 LYS HA 1 10 ARG HB3 4.100 . 4.100 4.119 4.033 4.139 0.039 15 0 "[ . 1 . 2]" 1
71 1 7 LYS HA 1 10 ARG HE 3.850 . 3.850 3.210 1.875 3.897 0.047 3 0 "[ . 1 . 2]" 1
72 1 7 LYS HA 1 11 ASP H 4.540 . 4.540 4.267 4.059 4.458 . 0 0 "[ . 1 . 2]" 1
73 1 7 LYS QB 1 8 TRP H 2.930 . 2.930 2.599 2.379 2.856 . 0 0 "[ . 1 . 2]" 1
74 1 7 LYS QG 1 8 TRP H 4.440 . 4.440 4.058 3.206 4.452 0.012 5 0 "[ . 1 . 2]" 1
75 1 8 TRP H 1 8 TRP HA 3.010 . 3.010 2.821 2.791 2.859 . 0 0 "[ . 1 . 2]" 1
76 1 8 TRP H 1 8 TRP HB2 2.740 . 2.740 2.584 2.504 2.666 . 0 0 "[ . 1 . 2]" 1
77 1 8 TRP H 1 8 TRP HB3 2.610 . 2.610 2.308 2.232 2.365 . 0 0 "[ . 1 . 2]" 1
78 1 8 TRP H 1 9 CYS H 2.990 . 2.990 2.915 2.768 2.993 0.003 9 0 "[ . 1 . 2]" 1
79 1 8 TRP H 1 10 ARG H 4.370 . 4.370 4.361 4.254 4.405 0.035 19 0 "[ . 1 . 2]" 1
80 1 8 TRP H 1 11 ASP H 4.620 . 4.620 4.621 4.527 4.676 0.056 16 0 "[ . 1 . 2]" 1
81 1 8 TRP HA 1 9 CYS H 4.000 . 4.000 3.586 3.574 3.597 . 0 0 "[ . 1 . 2]" 1
82 1 8 TRP HA 1 11 ASP HB2 4.000 . 4.000 2.813 2.211 3.634 . 0 0 "[ . 1 . 2]" 1
83 1 8 TRP HA 1 11 ASP HB3 4.500 . 4.500 3.550 2.908 4.431 . 0 0 "[ . 1 . 2]" 1
84 1 8 TRP HA 1 12 HIS HD2 4.010 . 4.010 2.777 2.321 3.261 . 0 0 "[ . 1 . 2]" 1
85 1 8 TRP HB2 1 9 CYS H 3.790 . 3.790 3.768 3.726 3.814 0.024 8 0 "[ . 1 . 2]" 1
86 1 8 TRP HB3 1 9 CYS H 3.030 . 3.030 2.302 2.247 2.375 . 0 0 "[ . 1 . 2]" 1
87 1 8 TRP HD1 1 12 HIS HB2 4.350 . 4.350 4.177 3.612 4.373 0.023 11 0 "[ . 1 . 2]" 1
88 1 8 TRP HD1 1 12 HIS HE1 4.950 . 4.950 4.113 3.418 4.946 . 0 0 "[ . 1 . 2]" 1
89 1 8 TRP HE1 1 12 HIS HB2 4.510 . 4.510 3.784 3.302 4.074 . 0 0 "[ . 1 . 2]" 1
90 1 8 TRP HE1 1 12 HIS HB3 4.270 . 4.270 3.639 3.027 4.015 . 0 0 "[ . 1 . 2]" 1
91 1 8 TRP HE1 1 12 HIS HD2 4.480 . 4.480 4.003 3.091 4.341 . 0 0 "[ . 1 . 2]" 1
92 1 8 TRP HE3 1 9 CYS QB 4.420 . 4.420 2.405 2.190 2.636 . 0 0 "[ . 1 . 2]" 1
93 1 8 TRP HE3 1 12 HIS HB2 5.270 . 5.270 4.120 3.941 4.295 . 0 0 "[ . 1 . 2]" 1
94 1 8 TRP HZ2 1 12 HIS HB3 4.540 . 4.540 3.273 2.914 3.577 . 0 0 "[ . 1 . 2]" 1
95 1 9 CYS H 1 9 CYS HA 2.840 . 2.840 2.796 2.773 2.832 . 0 0 "[ . 1 . 2]" 1
96 1 9 CYS H 1 9 CYS QB 3.880 . 3.880 2.161 2.119 2.179 . 0 0 "[ . 1 . 2]" 1
97 1 9 CYS H 1 10 ARG H 3.030 . 3.030 2.940 2.859 3.010 . 0 0 "[ . 1 . 2]" 1
98 1 9 CYS HA 1 10 ARG H 3.630 . 3.630 3.569 3.558 3.581 . 0 0 "[ . 1 . 2]" 1
99 1 9 CYS HA 1 10 ARG HA 5.000 . 5.000 4.848 4.812 4.896 . 0 0 "[ . 1 . 2]" 1
100 1 9 CYS HA 1 12 HIS HB2 4.450 . 4.450 3.036 2.453 3.569 . 0 0 "[ . 1 . 2]" 1
101 1 9 CYS HA 1 12 HIS HB3 4.900 . 4.900 4.133 3.636 4.683 . 0 0 "[ . 1 . 2]" 1
102 1 9 CYS HA 1 13 SER H 4.800 . 4.800 4.119 2.624 4.806 0.006 7 0 "[ . 1 . 2]" 1
103 1 9 CYS QB 1 10 ARG H 3.620 . 3.620 2.227 2.174 2.344 . 0 0 "[ . 1 . 2]" 1
104 1 9 CYS QB 1 10 ARG HA 4.700 . 4.700 4.188 4.050 4.304 . 0 0 "[ . 1 . 2]" 1
105 1 10 ARG H 1 10 ARG HB2 2.880 . 2.880 2.248 2.133 2.343 . 0 0 "[ . 1 . 2]" 1
106 1 10 ARG H 1 10 ARG HB3 3.410 . 3.410 3.481 3.458 3.504 0.094 7 0 "[ . 1 . 2]" 1
107 1 10 ARG H 1 10 ARG HD2 4.840 . 4.840 4.087 2.664 4.779 . 0 0 "[ . 1 . 2]" 1
108 1 10 ARG H 1 10 ARG HD3 4.800 . 4.800 3.676 2.704 4.860 0.060 9 0 "[ . 1 . 2]" 1
109 1 10 ARG H 1 10 ARG HG2 3.700 . 3.700 3.578 2.771 3.739 0.039 14 0 "[ . 1 . 2]" 1
110 1 10 ARG H 1 10 ARG HG3 3.450 . 3.450 2.297 2.162 2.606 . 0 0 "[ . 1 . 2]" 1
111 1 10 ARG H 1 11 ASP H 3.290 . 3.290 2.698 2.588 2.828 . 0 0 "[ . 1 . 2]" 1
112 1 10 ARG HA 1 10 ARG HD2 5.010 . 5.010 4.514 3.361 4.793 . 0 0 "[ . 1 . 2]" 1
113 1 10 ARG HA 1 10 ARG HD3 4.640 . 4.640 4.478 4.254 4.660 0.020 20 0 "[ . 1 . 2]" 1
114 1 10 ARG HA 1 10 ARG HG3 3.460 . 3.460 2.684 2.406 3.453 . 0 0 "[ . 1 . 2]" 1
115 1 10 ARG HA 1 11 ASP H 4.130 . 4.130 3.536 3.496 3.575 . 0 0 "[ . 1 . 2]" 1
116 1 10 ARG HA 1 12 HIS H 5.180 . 5.180 4.390 3.841 5.201 0.021 2 0 "[ . 1 . 2]" 1
117 1 10 ARG HA 1 13 SER H 4.900 . 4.900 4.267 3.888 4.910 0.010 18 0 "[ . 1 . 2]" 1
118 1 10 ARG HA 1 16 CYS H 4.370 . 4.370 4.007 3.497 4.298 . 0 0 "[ . 1 . 2]" 1
119 1 10 ARG HA 1 16 CYS HB2 4.000 . 4.000 2.679 2.348 2.990 . 0 0 "[ . 1 . 2]" 1
120 1 10 ARG HA 1 16 CYS HB3 4.000 . 4.000 3.112 2.167 3.901 . 0 0 "[ . 1 . 2]" 1
121 1 10 ARG HB2 1 11 ASP HA 4.650 . 4.650 4.643 4.553 4.736 0.086 15 0 "[ . 1 . 2]" 1
122 1 10 ARG HB3 1 11 ASP H 3.880 . 3.880 3.683 3.466 3.812 . 0 0 "[ . 1 . 2]" 1
123 1 10 ARG HB3 1 11 ASP HA 4.950 . 4.950 4.474 4.305 4.588 . 0 0 "[ . 1 . 2]" 1
124 1 10 ARG HB3 1 16 CYS HB2 5.310 . 5.310 4.407 3.822 4.975 . 0 0 "[ . 1 . 2]" 1
125 1 10 ARG HB3 1 16 CYS HB3 5.010 . 5.010 4.034 3.568 4.586 . 0 0 "[ . 1 . 2]" 1
126 1 10 ARG HG3 1 11 ASP H 4.710 . 4.710 4.503 4.390 4.740 0.030 10 0 "[ . 1 . 2]" 1
127 1 10 ARG HG3 1 16 CYS HB2 4.040 . 4.040 3.570 2.589 4.064 0.024 4 0 "[ . 1 . 2]" 1
128 1 10 ARG HG3 1 16 CYS HB3 4.140 . 4.140 3.803 3.123 4.174 0.034 10 0 "[ . 1 . 2]" 1
129 1 11 ASP H 1 11 ASP HB2 3.020 . 3.020 2.195 2.000 2.544 . 0 0 "[ . 1 . 2]" 1
130 1 11 ASP H 1 11 ASP HB3 3.710 . 3.710 3.278 2.751 3.626 . 0 0 "[ . 1 . 2]" 1
131 1 11 ASP H 1 12 HIS H 3.190 . 3.190 2.385 2.212 2.609 . 0 0 "[ . 1 . 2]" 1
132 1 11 ASP H 1 13 SER H 4.950 . 4.950 4.064 3.458 4.623 . 0 0 "[ . 1 . 2]" 1
133 1 11 ASP HA 1 12 HIS H 3.710 . 3.710 3.420 3.196 3.591 . 0 0 "[ . 1 . 2]" 1
134 1 11 ASP HB2 1 12 HIS H 4.240 . 4.240 3.397 2.503 4.127 . 0 0 "[ . 1 . 2]" 1
135 1 11 ASP HB2 1 12 HIS HD2 3.950 . 3.950 3.220 2.102 3.937 . 0 0 "[ . 1 . 2]" 1
136 1 11 ASP HB3 1 12 HIS H 4.340 . 4.340 3.588 2.548 4.350 0.010 3 0 "[ . 1 . 2]" 1
137 1 11 ASP HB3 1 12 HIS HD2 4.510 . 4.510 2.675 2.035 3.778 . 0 0 "[ . 1 . 2]" 1
138 1 12 HIS H 1 12 HIS HB2 3.880 . 3.880 2.274 2.063 2.568 . 0 0 "[ . 1 . 2]" 1
139 1 12 HIS H 1 12 HIS HB3 4.150 . 4.150 3.534 3.424 3.672 . 0 0 "[ . 1 . 2]" 1
140 1 12 HIS H 1 12 HIS HD2 4.540 . 4.540 3.269 2.701 3.936 . 0 0 "[ . 1 . 2]" 1
141 1 12 HIS H 1 13 SER H 3.190 . 3.190 2.388 1.849 2.696 . 0 0 "[ . 1 . 2]" 1
142 1 12 HIS HA 1 13 SER H 3.890 . 3.890 3.260 2.903 3.585 . 0 0 "[ . 1 . 2]" 1
143 1 12 HIS HB2 1 13 SER H 4.980 . 4.980 3.579 2.368 4.224 . 0 0 "[ . 1 . 2]" 1
144 1 12 HIS HB3 1 13 SER H 5.180 . 5.180 3.973 2.637 4.353 . 0 0 "[ . 1 . 2]" 1
145 1 13 SER H 1 13 SER HB2 4.010 . 4.010 3.259 2.336 4.027 0.017 11 0 "[ . 1 . 2]" 1
146 1 13 SER H 1 13 SER HB3 3.810 . 3.810 3.665 3.050 3.900 0.090 16 0 "[ . 1 . 2]" 1
147 1 13 SER H 1 14 ARG H 5.220 . 5.220 4.408 4.185 4.624 . 0 0 "[ . 1 . 2]" 1
148 1 13 SER HA 1 14 ARG H 3.060 . 3.060 2.537 2.271 2.786 . 0 0 "[ . 1 . 2]" 1
149 1 13 SER HA 1 14 ARG QG 4.950 . 4.950 3.801 2.888 4.526 . 0 0 "[ . 1 . 2]" 1
150 1 13 SER HA 1 15 CYS H 4.420 . 4.420 4.141 3.713 4.437 0.017 2 0 "[ . 1 . 2]" 1
151 1 13 SER HB2 1 14 ARG H 3.330 . 3.330 2.960 2.233 3.341 0.011 16 0 "[ . 1 . 2]" 1
152 1 13 SER HB2 1 15 CYS H 3.670 . 3.670 2.848 2.258 3.599 . 0 0 "[ . 1 . 2]" 1
153 1 13 SER HB2 1 16 CYS H 5.040 . 5.040 4.126 3.315 5.035 . 0 0 "[ . 1 . 2]" 1
154 1 13 SER HB3 1 14 ARG H 3.890 . 3.890 2.994 1.909 3.902 0.012 7 0 "[ . 1 . 2]" 1
155 1 13 SER HB3 1 15 CYS H 4.120 . 4.120 3.417 2.472 4.217 0.097 11 0 "[ . 1 . 2]" 1
156 1 14 ARG H 1 14 ARG QD 5.270 . 5.270 3.638 1.976 4.530 . 0 0 "[ . 1 . 2]" 1
157 1 14 ARG H 1 14 ARG QG 3.310 . 3.310 2.174 1.825 3.134 . 0 0 "[ . 1 . 2]" 1
158 1 14 ARG H 1 15 CYS H 3.500 . 3.500 2.156 1.855 2.656 . 0 0 "[ . 1 . 2]" 1
159 1 14 ARG HA 1 14 ARG QD 4.210 . 4.210 3.980 3.042 4.355 0.145 8 0 "[ . 1 . 2]" 1
160 1 14 ARG HA 1 14 ARG QG 3.490 . 3.490 3.072 2.212 3.367 . 0 0 "[ . 1 . 2]" 1
161 1 14 ARG HA 1 15 CYS H 3.770 . 3.770 3.233 3.028 3.427 . 0 0 "[ . 1 . 2]" 1
162 1 14 ARG HA 1 16 CYS H 4.420 . 4.420 3.734 3.061 4.386 . 0 0 "[ . 1 . 2]" 1
163 1 14 ARG QB 1 15 CYS H 5.040 . 5.040 3.780 3.284 4.008 . 0 0 "[ . 1 . 2]" 1
164 1 14 ARG QG 1 15 CYS H 4.480 . 4.480 3.253 2.185 4.489 0.009 14 0 "[ . 1 . 2]" 1
165 1 15 CYS H 1 15 CYS HB2 3.510 . 3.510 2.515 1.976 3.579 0.069 7 0 "[ . 1 . 2]" 1
166 1 15 CYS H 1 15 CYS HB3 3.620 . 3.620 3.158 2.485 3.560 . 0 0 "[ . 1 . 2]" 1
167 1 15 CYS H 1 16 CYS H 3.560 . 3.560 2.592 2.258 3.211 . 0 0 "[ . 1 . 2]" 1
168 1 15 CYS HA 1 16 CYS H 4.350 . 4.350 3.510 3.286 3.594 . 0 0 "[ . 1 . 2]" 1
169 1 15 CYS HB2 1 16 CYS H 4.840 . 4.840 3.286 2.573 4.093 . 0 0 "[ . 1 . 2]" 1
170 1 15 CYS HB3 1 16 CYS H 4.230 . 4.230 3.531 2.177 4.235 0.005 2 0 "[ . 1 . 2]" 1
171 1 16 CYS H 1 16 CYS HB2 3.950 . 3.950 2.165 1.959 2.489 . 0 0 "[ . 1 . 2]" 1
172 1 16 CYS H 1 16 CYS HB3 3.390 . 3.390 3.067 2.555 3.500 0.110 3 0 "[ . 1 . 2]" 1
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