NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
392572 |
1q2j   |
5881 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1q2j
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 606
_Distance_constraint_stats_list.Viol_total 1059.534
_Distance_constraint_stats_list.Viol_max 0.331
_Distance_constraint_stats_list.Viol_rms 0.0382
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0120
_Distance_constraint_stats_list.Viol_average_violations_only 0.0874
_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 2 ARG 3.451 0.331 14 0 "[ . 1 . 2]"
1 3 CYS 0.264 0.174 8 0 "[ . 1 . 2]"
1 4 CYS 5.055 0.331 14 0 "[ . 1 . 2]"
1 5 ASN 4.785 0.292 19 0 "[ . 1 . 2]"
1 6 GLY 3.813 0.292 19 0 "[ . 1 . 2]"
1 8 ARG 0.075 0.033 4 0 "[ . 1 . 2]"
1 9 GLY 0.747 0.133 13 0 "[ . 1 . 2]"
1 10 CYS 8.939 0.296 2 0 "[ . 1 . 2]"
1 11 SER 8.312 0.296 2 0 "[ . 1 . 2]"
1 12 SER 2.064 0.178 10 0 "[ . 1 . 2]"
1 13 ARG 1.611 0.187 7 0 "[ . 1 . 2]"
1 14 TRP 23.365 0.271 18 0 "[ . 1 . 2]"
1 15 CYS 14.395 0.271 18 0 "[ . 1 . 2]"
1 16 ARG 5.456 0.240 12 0 "[ . 1 . 2]"
1 17 ASP 1.642 0.146 3 0 "[ . 1 . 2]"
1 18 HIS 15.288 0.258 3 0 "[ . 1 . 2]"
1 19 SER 4.614 0.185 18 0 "[ . 1 . 2]"
1 20 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.008 0.008 19 0 "[ . 1 . 2]"
1 22 CYS 1.906 0.097 14 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 2 ARG H 1 2 ARG QB 3.710 . 3.710 2.631 2.255 3.173 . 0 0 "[ . 1 . 2]" 1
2 1 2 ARG H 1 2 ARG QD 5.600 . 5.600 4.590 3.315 5.264 . 0 0 "[ . 1 . 2]" 1
3 1 2 ARG H 1 2 ARG QG 4.180 . 4.180 3.541 2.013 4.234 0.054 10 0 "[ . 1 . 2]" 1
4 1 2 ARG H 1 3 CYS H 3.870 . 3.870 2.810 2.002 4.044 0.174 8 0 "[ . 1 . 2]" 1
5 1 2 ARG HA 1 4 CYS H 4.440 . 4.440 4.153 3.666 4.510 0.070 19 0 "[ . 1 . 2]" 1
6 1 2 ARG QB 1 4 CYS H 4.800 . 4.800 4.298 3.498 4.845 0.045 2 0 "[ . 1 . 2]" 1
7 1 2 ARG QB 1 14 TRP HZ3 5.650 . 5.650 2.663 1.780 4.473 0.020 10 0 "[ . 1 . 2]" 1
8 1 2 ARG QD 1 14 TRP HE3 5.560 . 5.560 3.399 2.857 3.826 . 0 0 "[ . 1 . 2]" 1
9 1 2 ARG QD 1 14 TRP HH2 4.800 . 4.800 3.111 2.456 4.114 . 0 0 "[ . 1 . 2]" 1
10 1 2 ARG QD 1 14 TRP HZ3 4.990 . 4.990 3.048 2.581 3.345 . 0 0 "[ . 1 . 2]" 1
11 1 2 ARG QD 1 15 CYS HA 5.080 . 5.080 5.073 4.401 5.224 0.144 1 0 "[ . 1 . 2]" 1
12 1 2 ARG QG 1 3 CYS H 4.100 . 4.100 2.874 1.812 3.920 . 0 0 "[ . 1 . 2]" 1
13 1 2 ARG QG 1 4 CYS H 5.120 . 5.120 4.943 4.441 5.451 0.331 14 0 "[ . 1 . 2]" 1
14 1 2 ARG QG 1 14 TRP HD1 6.860 . 6.860 6.854 6.465 6.982 0.122 13 0 "[ . 1 . 2]" 1
15 1 2 ARG QG 1 14 TRP HE3 5.660 . 5.660 4.053 2.896 5.261 . 0 0 "[ . 1 . 2]" 1
16 1 2 ARG QG 1 14 TRP HH2 6.420 . 6.420 3.241 1.949 4.229 . 0 0 "[ . 1 . 2]" 1
17 1 2 ARG QG 1 14 TRP HZ3 5.570 . 5.570 2.965 2.016 4.342 . 0 0 "[ . 1 . 2]" 1
18 1 3 CYS H 1 4 CYS H 3.610 . 3.610 3.105 2.433 3.651 0.041 1 0 "[ . 1 . 2]" 1
19 1 3 CYS QB 1 4 CYS H 4.530 . 4.530 3.795 3.623 3.937 . 0 0 "[ . 1 . 2]" 1
20 1 3 CYS QB 1 5 ASN H 5.750 . 5.750 4.987 4.740 5.198 . 0 0 "[ . 1 . 2]" 1
21 1 3 CYS QB 1 14 TRP HE3 5.780 . 5.780 3.836 3.036 4.514 . 0 0 "[ . 1 . 2]" 1
22 1 3 CYS QB 1 14 TRP HZ3 5.950 . 5.950 2.992 1.896 3.927 . 0 0 "[ . 1 . 2]" 1
23 1 3 CYS QB 1 19 SER HA 5.450 . 5.450 4.795 4.236 5.463 0.013 1 0 "[ . 1 . 2]" 1
24 1 3 CYS QB 1 19 SER QB 4.730 . 4.730 2.440 1.907 2.970 . 0 0 "[ . 1 . 2]" 1
25 1 3 CYS HB2 1 19 SER HB2 5.140 . 5.140 2.783 1.982 3.254 . 0 0 "[ . 1 . 2]" 1
26 1 3 CYS HB2 1 19 SER HB3 5.140 . 5.140 2.835 2.052 3.562 . 0 0 "[ . 1 . 2]" 1
27 1 3 CYS HB3 1 19 SER HB2 5.140 . 5.140 4.063 2.969 4.986 . 0 0 "[ . 1 . 2]" 1
28 1 3 CYS HB3 1 19 SER HB3 5.140 . 5.140 4.343 3.536 5.175 0.035 11 0 "[ . 1 . 2]" 1
29 1 4 CYS H 1 5 ASN H 4.280 . 4.280 2.224 1.985 2.614 . 0 0 "[ . 1 . 2]" 1
30 1 4 CYS HA 1 6 GLY H 4.650 . 4.650 3.624 3.367 3.800 . 0 0 "[ . 1 . 2]" 1
31 1 4 CYS QB 1 6 GLY H 4.830 . 4.830 4.824 4.524 4.986 0.156 8 0 "[ . 1 . 2]" 1
32 1 4 CYS QB 1 19 SER QB 4.480 . 4.480 3.278 2.499 3.773 . 0 0 "[ . 1 . 2]" 1
33 1 4 CYS HB2 1 5 ASN H 4.210 . 4.210 3.915 3.452 4.105 . 0 0 "[ . 1 . 2]" 1
34 1 4 CYS HB2 1 19 SER HB2 5.320 . 5.320 4.333 3.751 4.764 . 0 0 "[ . 1 . 2]" 1
35 1 4 CYS HB2 1 19 SER HB3 5.320 . 5.320 3.707 2.560 4.555 . 0 0 "[ . 1 . 2]" 1
36 1 4 CYS HB3 1 5 ASN H 4.210 . 4.210 4.298 4.064 4.374 0.164 20 0 "[ . 1 . 2]" 1
37 1 4 CYS HB3 1 19 SER HB2 5.320 . 5.320 5.036 4.555 5.451 0.131 3 0 "[ . 1 . 2]" 1
38 1 4 CYS HB3 1 19 SER HB3 5.320 . 5.320 4.864 3.752 5.406 0.086 10 0 "[ . 1 . 2]" 1
39 1 5 ASN H 1 6 GLY H 3.630 . 3.630 2.613 2.277 3.309 . 0 0 "[ . 1 . 2]" 1
40 1 5 ASN HA 1 6 GLY H 2.900 . 2.900 2.924 2.744 3.016 0.116 16 0 "[ . 1 . 2]" 1
41 1 5 ASN HB2 1 6 GLY H 4.230 . 4.230 4.273 4.070 4.400 0.170 19 0 "[ . 1 . 2]" 1
42 1 5 ASN HB3 1 6 GLY H 4.230 . 4.230 4.210 3.972 4.522 0.292 19 0 "[ . 1 . 2]" 1
43 1 6 GLY QA 1 8 ARG H 4.930 . 4.930 3.620 3.172 4.365 . 0 0 "[ . 1 . 2]" 1
44 1 8 ARG H 1 8 ARG QG 4.220 . 4.220 3.530 1.774 4.253 0.033 4 0 "[ . 1 . 2]" 1
45 1 8 ARG H 1 9 GLY H 3.300 . 3.300 2.629 2.265 3.138 . 0 0 "[ . 1 . 2]" 1
46 1 8 ARG HB2 1 9 GLY H 4.240 . 4.240 2.880 2.049 3.649 . 0 0 "[ . 1 . 2]" 1
47 1 8 ARG HB3 1 9 GLY H 4.240 . 4.240 2.474 1.810 3.876 . 0 0 "[ . 1 . 2]" 1
48 1 8 ARG QG 1 9 GLY H 4.490 . 4.490 3.701 1.920 4.216 . 0 0 "[ . 1 . 2]" 1
49 1 9 GLY H 1 10 CYS H 3.500 . 3.500 3.227 2.218 3.633 0.133 13 0 "[ . 1 . 2]" 1
50 1 10 CYS H 1 11 SER H 3.530 . 3.530 3.745 3.593 3.826 0.296 2 0 "[ . 1 . 2]" 1
51 1 10 CYS HA 1 12 SER H 4.110 . 4.110 3.630 3.432 4.066 . 0 0 "[ . 1 . 2]" 1
52 1 10 CYS HA 1 15 CYS H 4.390 . 4.390 4.498 4.402 4.560 0.170 10 0 "[ . 1 . 2]" 1
53 1 10 CYS QB 1 11 SER H 4.180 . 4.180 3.857 3.812 3.905 . 0 0 "[ . 1 . 2]" 1
54 1 10 CYS QB 1 12 SER H 6.350 . 6.350 4.593 4.271 5.063 . 0 0 "[ . 1 . 2]" 1
55 1 10 CYS HB2 1 11 SER H 4.360 . 4.360 4.447 4.366 4.574 0.214 2 0 "[ . 1 . 2]" 1
56 1 10 CYS HB3 1 11 SER H 4.360 . 4.360 4.236 4.087 4.331 . 0 0 "[ . 1 . 2]" 1
57 1 11 SER H 1 12 SER H 3.400 . 3.400 2.449 2.357 2.576 . 0 0 "[ . 1 . 2]" 1
58 1 11 SER QB 1 14 TRP HZ3 5.840 . 5.840 5.954 5.925 5.989 0.149 4 0 "[ . 1 . 2]" 1
59 1 11 SER QB 1 15 CYS H 6.600 . 6.600 4.719 4.503 4.965 . 0 0 "[ . 1 . 2]" 1
60 1 12 SER H 1 13 ARG H 5.470 . 5.470 4.115 4.088 4.147 . 0 0 "[ . 1 . 2]" 1
61 1 12 SER HA 1 13 ARG H 3.360 . 3.360 3.039 3.014 3.067 . 0 0 "[ . 1 . 2]" 1
62 1 12 SER HA 1 14 TRP H 5.280 . 5.280 4.502 4.358 4.655 . 0 0 "[ . 1 . 2]" 1
63 1 12 SER HA 1 15 CYS H 5.560 . 5.560 5.157 5.039 5.303 . 0 0 "[ . 1 . 2]" 1
64 1 12 SER QB 1 13 ARG H 4.490 . 4.490 2.282 1.772 2.607 0.028 4 0 "[ . 1 . 2]" 1
65 1 12 SER QB 1 14 TRP H 4.920 . 4.920 2.537 2.221 3.224 . 0 0 "[ . 1 . 2]" 1
66 1 12 SER QB 1 14 TRP HE3 6.660 . 6.660 4.726 4.619 5.075 . 0 0 "[ . 1 . 2]" 1
67 1 12 SER QB 1 14 TRP HZ3 6.640 . 6.640 6.713 6.648 6.818 0.178 10 0 "[ . 1 . 2]" 1
68 1 12 SER QB 1 15 CYS H 4.840 . 4.840 3.465 3.210 4.193 . 0 0 "[ . 1 . 2]" 1
69 1 12 SER HB2 1 13 ARG H 4.810 . 4.810 2.993 2.184 3.438 . 0 0 "[ . 1 . 2]" 1
70 1 12 SER HB2 1 14 TRP H 5.280 . 5.280 3.538 2.307 4.300 . 0 0 "[ . 1 . 2]" 1
71 1 12 SER HB2 1 15 CYS H 4.990 . 4.990 4.489 3.260 5.074 0.084 7 0 "[ . 1 . 2]" 1
72 1 12 SER HB3 1 13 ARG H 4.810 . 4.810 2.491 1.778 3.498 0.022 4 0 "[ . 1 . 2]" 1
73 1 12 SER HB3 1 14 TRP H 5.280 . 5.280 2.929 2.245 4.044 . 0 0 "[ . 1 . 2]" 1
74 1 12 SER HB3 1 15 CYS H 4.990 . 4.990 4.015 3.365 5.036 0.046 3 0 "[ . 1 . 2]" 1
75 1 12 SER HG 1 14 TRP QB 6.280 . 6.280 4.583 2.012 5.516 . 0 0 "[ . 1 . 2]" 1
76 1 13 ARG H 1 13 ARG QB 3.640 . 3.640 2.208 2.085 2.491 . 0 0 "[ . 1 . 2]" 1
77 1 13 ARG H 1 13 ARG QD 5.760 . 5.760 4.162 3.091 4.841 . 0 0 "[ . 1 . 2]" 1
78 1 13 ARG H 1 13 ARG QG 4.580 . 4.580 3.547 2.385 4.114 . 0 0 "[ . 1 . 2]" 1
79 1 13 ARG H 1 14 TRP H 3.680 . 3.680 2.174 2.021 2.264 . 0 0 "[ . 1 . 2]" 1
80 1 13 ARG H 1 15 CYS H 5.960 . 5.960 4.094 3.836 4.259 . 0 0 "[ . 1 . 2]" 1
81 1 13 ARG HA 1 15 CYS H 4.920 . 4.920 4.073 3.899 4.270 . 0 0 "[ . 1 . 2]" 1
82 1 13 ARG HA 1 16 ARG HE 4.720 . 4.720 3.799 2.800 4.811 0.091 16 0 "[ . 1 . 2]" 1
83 1 13 ARG QB 1 14 TRP H 4.210 . 4.210 3.101 2.887 3.290 . 0 0 "[ . 1 . 2]" 1
84 1 13 ARG QB 1 14 TRP HD1 6.120 . 6.120 6.082 5.949 6.219 0.099 4 0 "[ . 1 . 2]" 1
85 1 13 ARG HE 1 16 ARG HE 4.200 . 4.200 3.757 2.498 4.260 0.060 12 0 "[ . 1 . 2]" 1
86 1 13 ARG QG 1 14 TRP H 5.200 . 5.200 4.416 3.892 4.715 . 0 0 "[ . 1 . 2]" 1
87 1 13 ARG QH1 1 16 ARG HE 4.970 . 4.970 4.508 3.175 5.157 0.187 7 0 "[ . 1 . 2]" 1
88 1 13 ARG QH2 1 16 ARG HE 5.140 . 5.140 4.406 2.857 5.182 0.042 20 0 "[ . 1 . 2]" 1
89 1 14 TRP H 1 14 TRP HB2 4.030 . 4.030 2.598 2.508 2.729 . 0 0 "[ . 1 . 2]" 1
90 1 14 TRP H 1 14 TRP QB 3.810 . 3.810 2.141 2.090 2.198 . 0 0 "[ . 1 . 2]" 1
91 1 14 TRP H 1 14 TRP HB3 4.030 . 4.030 2.283 2.184 2.343 . 0 0 "[ . 1 . 2]" 1
92 1 14 TRP H 1 14 TRP HE3 5.530 . 5.530 4.343 4.103 4.494 . 0 0 "[ . 1 . 2]" 1
93 1 14 TRP H 1 15 CYS H 4.120 . 4.120 2.502 2.334 2.657 . 0 0 "[ . 1 . 2]" 1
94 1 14 TRP H 1 16 ARG H 5.950 . 5.950 5.211 5.040 5.363 . 0 0 "[ . 1 . 2]" 1
95 1 14 TRP HA 1 14 TRP HD1 3.920 . 3.920 3.349 3.285 3.457 . 0 0 "[ . 1 . 2]" 1
96 1 14 TRP HA 1 14 TRP HE1 5.940 . 5.940 5.096 5.047 5.200 . 0 0 "[ . 1 . 2]" 1
97 1 14 TRP HA 1 14 TRP HE3 4.440 . 4.440 4.270 4.208 4.311 . 0 0 "[ . 1 . 2]" 1
98 1 14 TRP HA 1 17 ASP H 4.990 . 4.990 4.396 4.157 4.759 . 0 0 "[ . 1 . 2]" 1
99 1 14 TRP HA 1 17 ASP QB 6.280 . 6.280 4.866 4.397 5.420 . 0 0 "[ . 1 . 2]" 1
100 1 14 TRP HA 1 18 HIS H 5.950 . 5.950 5.989 5.899 6.043 0.093 19 0 "[ . 1 . 2]" 1
101 1 14 TRP HA 1 18 HIS HD2 5.540 . 5.540 5.636 5.543 5.705 0.165 6 0 "[ . 1 . 2]" 1
102 1 14 TRP HA 1 18 HIS HE1 3.950 . 3.950 2.488 2.293 2.683 . 0 0 "[ . 1 . 2]" 1
103 1 14 TRP QB 1 16 ARG QG 4.610 . 4.610 4.757 4.637 4.850 0.240 12 0 "[ . 1 . 2]" 1
104 1 14 TRP QB 1 18 HIS HD2 6.190 . 6.190 5.883 5.758 5.914 . 0 0 "[ . 1 . 2]" 1
105 1 14 TRP QB 1 18 HIS HE1 5.460 . 5.460 4.305 4.110 4.469 . 0 0 "[ . 1 . 2]" 1
106 1 14 TRP QB 1 19 SER QB 7.130 . 7.130 6.603 6.282 6.834 . 0 0 "[ . 1 . 2]" 1
107 1 14 TRP HB2 1 18 HIS HD2 6.560 . 6.560 6.458 6.275 6.516 . 0 0 "[ . 1 . 2]" 1
108 1 14 TRP HB2 1 18 HIS HE1 5.650 . 5.650 4.650 4.416 4.840 . 0 0 "[ . 1 . 2]" 1
109 1 14 TRP HD1 1 15 CYS H 5.730 . 5.730 5.966 5.902 6.001 0.271 18 0 "[ . 1 . 2]" 1
110 1 14 TRP HD1 1 18 HIS HB2 6.470 . 6.470 6.308 6.167 6.419 . 0 0 "[ . 1 . 2]" 1
111 1 14 TRP HD1 1 18 HIS QB 6.240 . 6.240 5.725 5.583 5.831 . 0 0 "[ . 1 . 2]" 1
112 1 14 TRP HD1 1 18 HIS HB3 6.970 . 6.970 6.562 6.379 6.714 . 0 0 "[ . 1 . 2]" 1
113 1 14 TRP HD1 1 18 HIS HD2 4.560 . 4.560 4.584 4.339 4.645 0.085 16 0 "[ . 1 . 2]" 1
114 1 14 TRP HD1 1 18 HIS HE1 4.340 . 4.340 4.292 4.079 4.434 0.094 13 0 "[ . 1 . 2]" 1
115 1 14 TRP HE1 1 18 HIS HB2 7.100 . 7.100 4.985 4.744 5.123 . 0 0 "[ . 1 . 2]" 1
116 1 14 TRP HE1 1 18 HIS QB 6.290 . 6.290 4.338 4.113 4.495 . 0 0 "[ . 1 . 2]" 1
117 1 14 TRP HE1 1 18 HIS HB3 7.100 . 7.100 4.771 4.511 4.975 . 0 0 "[ . 1 . 2]" 1
118 1 14 TRP HE1 1 18 HIS HD2 5.180 . 5.180 2.896 2.663 2.979 . 0 0 "[ . 1 . 2]" 1
119 1 14 TRP HE1 1 18 HIS HE1 5.230 . 5.230 5.000 4.898 5.063 . 0 0 "[ . 1 . 2]" 1
120 1 14 TRP HE3 1 15 CYS H 4.560 . 4.560 2.956 2.762 3.091 . 0 0 "[ . 1 . 2]" 1
121 1 14 TRP HE3 1 15 CYS HA 3.970 . 3.970 2.249 2.143 2.380 . 0 0 "[ . 1 . 2]" 1
122 1 14 TRP HE3 1 17 ASP QB 7.180 . 7.180 6.951 6.641 7.179 . 0 0 "[ . 1 . 2]" 1
123 1 14 TRP HE3 1 18 HIS HB2 6.020 . 6.020 4.373 4.139 4.584 . 0 0 "[ . 1 . 2]" 1
124 1 14 TRP HE3 1 18 HIS QB 5.740 . 5.740 4.256 4.037 4.453 . 0 0 "[ . 1 . 2]" 1
125 1 14 TRP HE3 1 18 HIS HB3 6.020 . 6.020 5.843 5.604 6.046 0.026 9 0 "[ . 1 . 2]" 1
126 1 14 TRP HE3 1 18 HIS HD2 6.020 . 6.020 6.102 6.024 6.170 0.150 4 0 "[ . 1 . 2]" 1
127 1 14 TRP HE3 1 18 HIS HE1 5.640 . 5.640 5.172 5.081 5.249 . 0 0 "[ . 1 . 2]" 1
128 1 14 TRP HE3 1 19 SER HA 6.440 . 6.440 6.530 6.440 6.622 0.182 2 0 "[ . 1 . 2]" 1
129 1 14 TRP HE3 1 19 SER HB2 5.500 . 5.500 5.408 4.265 5.685 0.185 18 0 "[ . 1 . 2]" 1
130 1 14 TRP HE3 1 19 SER QB 5.320 . 5.320 4.558 4.138 4.915 . 0 0 "[ . 1 . 2]" 1
131 1 14 TRP HE3 1 19 SER HB3 5.500 . 5.500 5.019 4.468 5.579 0.079 3 0 "[ . 1 . 2]" 1
132 1 14 TRP HH2 1 15 CYS HA 5.990 . 5.990 4.833 4.636 4.969 . 0 0 "[ . 1 . 2]" 1
133 1 14 TRP HH2 1 18 HIS HB2 5.400 . 5.400 2.795 2.561 3.132 . 0 0 "[ . 1 . 2]" 1
134 1 14 TRP HH2 1 18 HIS HB3 5.400 . 5.400 3.509 3.103 3.922 . 0 0 "[ . 1 . 2]" 1
135 1 14 TRP HH2 1 19 SER QB 6.690 . 6.690 3.970 3.178 4.721 . 0 0 "[ . 1 . 2]" 1
136 1 14 TRP HZ2 1 15 CYS HA 5.940 . 5.940 5.877 5.717 5.980 0.040 17 0 "[ . 1 . 2]" 1
137 1 14 TRP HZ2 1 18 HIS HB2 5.700 . 5.700 3.340 3.034 3.598 . 0 0 "[ . 1 . 2]" 1
138 1 14 TRP HZ2 1 18 HIS QB 5.280 . 5.280 2.866 2.651 3.181 . 0 0 "[ . 1 . 2]" 1
139 1 14 TRP HZ2 1 18 HIS HB3 5.700 . 5.700 3.126 2.825 3.544 . 0 0 "[ . 1 . 2]" 1
140 1 14 TRP HZ2 1 18 HIS HE1 6.100 . 6.100 6.121 6.096 6.146 0.046 12 0 "[ . 1 . 2]" 1
141 1 14 TRP HZ3 1 15 CYS HA 4.400 . 4.400 2.925 2.726 3.095 . 0 0 "[ . 1 . 2]" 1
142 1 14 TRP HZ3 1 18 HIS HB2 5.580 . 5.580 3.445 3.143 3.737 . 0 0 "[ . 1 . 2]" 1
143 1 14 TRP HZ3 1 18 HIS QB 5.420 . 5.420 3.384 3.094 3.662 . 0 0 "[ . 1 . 2]" 1
144 1 14 TRP HZ3 1 18 HIS HB3 5.580 . 5.580 4.960 4.623 5.251 . 0 0 "[ . 1 . 2]" 1
145 1 14 TRP HZ3 1 18 HIS HE1 6.400 . 6.400 6.507 6.443 6.557 0.157 17 0 "[ . 1 . 2]" 1
146 1 14 TRP HZ3 1 19 SER HB2 5.500 . 5.500 4.017 3.003 4.437 . 0 0 "[ . 1 . 2]" 1
147 1 14 TRP HZ3 1 19 SER QB 5.180 . 5.180 2.915 2.414 3.543 . 0 0 "[ . 1 . 2]" 1
148 1 14 TRP HZ3 1 19 SER HB3 5.500 . 5.500 3.059 2.444 3.735 . 0 0 "[ . 1 . 2]" 1
149 1 15 CYS H 1 15 CYS HB2 3.660 . 3.660 2.615 2.316 2.762 . 0 0 "[ . 1 . 2]" 1
150 1 15 CYS H 1 15 CYS QB 3.400 . 3.400 2.554 2.289 2.677 . 0 0 "[ . 1 . 2]" 1
151 1 15 CYS H 1 15 CYS HB3 3.660 . 3.660 3.598 3.576 3.618 . 0 0 "[ . 1 . 2]" 1
152 1 15 CYS H 1 16 ARG H 3.850 . 3.850 3.584 3.533 3.667 . 0 0 "[ . 1 . 2]" 1
153 1 15 CYS HA 1 18 HIS HD2 6.160 . 6.160 6.335 6.287 6.418 0.258 3 0 "[ . 1 . 2]" 1
154 1 15 CYS HA 1 18 HIS HE1 4.660 . 4.660 4.768 4.713 4.797 0.137 1 0 "[ . 1 . 2]" 1
155 1 15 CYS HA 1 19 SER QB 5.570 . 5.570 3.439 2.797 3.636 . 0 0 "[ . 1 . 2]" 1
156 1 15 CYS QB 1 16 ARG H 4.380 . 4.380 3.918 3.896 3.931 . 0 0 "[ . 1 . 2]" 1
157 1 15 CYS QB 1 19 SER H 6.270 . 6.270 4.310 4.183 4.491 . 0 0 "[ . 1 . 2]" 1
158 1 15 CYS HB2 1 16 ARG H 4.660 . 4.660 4.350 4.313 4.408 . 0 0 "[ . 1 . 2]" 1
159 1 15 CYS HB3 1 16 ARG H 4.660 . 4.660 4.450 4.387 4.500 . 0 0 "[ . 1 . 2]" 1
160 1 16 ARG H 1 16 ARG QB 3.500 . 3.500 2.838 2.674 3.319 . 0 0 "[ . 1 . 2]" 1
161 1 16 ARG H 1 16 ARG QG 4.620 . 4.620 2.529 1.960 2.695 . 0 0 "[ . 1 . 2]" 1
162 1 16 ARG H 1 17 ASP H 3.380 . 3.380 2.178 2.034 2.352 . 0 0 "[ . 1 . 2]" 1
163 1 16 ARG H 1 18 HIS H 5.300 . 5.300 2.961 2.789 3.048 . 0 0 "[ . 1 . 2]" 1
164 1 16 ARG H 1 22 CYS QB 5.960 . 5.960 4.891 4.271 5.447 . 0 0 "[ . 1 . 2]" 1
165 1 16 ARG HA 1 16 ARG QG 3.710 . 3.710 2.725 2.524 3.253 . 0 0 "[ . 1 . 2]" 1
166 1 16 ARG HA 1 22 CYS HB2 3.980 . 3.980 3.258 2.937 3.572 . 0 0 "[ . 1 . 2]" 1
167 1 16 ARG HA 1 22 CYS HB3 3.980 . 3.980 2.922 1.854 3.593 . 0 0 "[ . 1 . 2]" 1
168 1 16 ARG QB 1 17 ASP H 4.210 . 4.210 2.216 2.039 3.019 . 0 0 "[ . 1 . 2]" 1
169 1 16 ARG QB 1 22 CYS HB2 4.840 . 4.840 4.799 3.639 4.934 0.094 14 0 "[ . 1 . 2]" 1
170 1 16 ARG QB 1 22 CYS QB 4.620 . 4.620 3.821 2.345 4.279 . 0 0 "[ . 1 . 2]" 1
171 1 16 ARG QB 1 22 CYS HB3 4.840 . 4.840 4.045 2.374 4.715 . 0 0 "[ . 1 . 2]" 1
172 1 16 ARG HE 1 22 CYS QB 6.170 . 6.170 5.418 3.908 6.238 0.068 15 0 "[ . 1 . 2]" 1
173 1 16 ARG QG 1 17 ASP H 5.560 . 5.560 3.405 2.069 3.748 . 0 0 "[ . 1 . 2]" 1
174 1 16 ARG QG 1 22 CYS HB2 4.810 . 4.810 4.377 3.752 4.866 0.056 12 0 "[ . 1 . 2]" 1
175 1 16 ARG QG 1 22 CYS QB 4.580 . 4.580 3.763 2.805 4.293 . 0 0 "[ . 1 . 2]" 1
176 1 16 ARG QG 1 22 CYS HB3 4.810 . 4.810 4.149 2.868 4.836 0.026 11 0 "[ . 1 . 2]" 1
177 1 17 ASP H 1 17 ASP HB2 3.740 . 3.740 2.204 2.036 2.562 . 0 0 "[ . 1 . 2]" 1
178 1 17 ASP H 1 17 ASP HB3 3.740 . 3.740 3.485 3.339 3.583 . 0 0 "[ . 1 . 2]" 1
179 1 17 ASP H 1 18 HIS H 3.500 . 3.500 2.803 2.698 2.883 . 0 0 "[ . 1 . 2]" 1
180 1 17 ASP H 1 18 HIS HE1 5.620 . 5.620 2.567 2.324 2.751 . 0 0 "[ . 1 . 2]" 1
181 1 17 ASP QB 1 18 HIS HD2 4.920 . 4.920 4.468 3.986 4.688 . 0 0 "[ . 1 . 2]" 1
182 1 17 ASP HB2 1 18 HIS H 4.880 . 4.880 3.912 3.799 4.043 . 0 0 "[ . 1 . 2]" 1
183 1 17 ASP HB2 1 18 HIS HD2 5.200 . 5.200 4.904 4.113 5.288 0.088 13 0 "[ . 1 . 2]" 1
184 1 17 ASP HB2 1 18 HIS HE1 4.790 . 4.790 2.629 2.319 3.059 . 0 0 "[ . 1 . 2]" 1
185 1 17 ASP HB3 1 18 HIS H 4.880 . 4.880 4.322 4.129 4.518 . 0 0 "[ . 1 . 2]" 1
186 1 17 ASP HB3 1 18 HIS HD2 5.200 . 5.200 5.223 4.822 5.346 0.146 3 0 "[ . 1 . 2]" 1
187 1 17 ASP HB3 1 18 HIS HE1 4.790 . 4.790 4.173 3.953 4.362 . 0 0 "[ . 1 . 2]" 1
188 1 18 HIS H 1 18 HIS HE1 5.290 . 5.290 4.223 4.137 4.319 . 0 0 "[ . 1 . 2]" 1
189 1 18 HIS H 1 19 SER H 3.770 . 3.770 2.135 1.887 2.372 . 0 0 "[ . 1 . 2]" 1
190 1 18 HIS HB2 1 19 SER H 5.450 . 5.450 2.331 2.083 2.739 . 0 0 "[ . 1 . 2]" 1
191 1 18 HIS HB3 1 19 SER H 5.450 . 5.450 3.773 3.599 4.055 . 0 0 "[ . 1 . 2]" 1
192 1 19 SER H 1 19 SER HB2 4.060 . 4.060 3.229 2.481 3.526 . 0 0 "[ . 1 . 2]" 1
193 1 19 SER H 1 19 SER QB 3.800 . 3.800 2.799 2.439 2.887 . 0 0 "[ . 1 . 2]" 1
194 1 19 SER H 1 19 SER HB3 4.060 . 4.060 3.223 2.838 3.604 . 0 0 "[ . 1 . 2]" 1
195 1 19 SER H 1 20 ARG H 5.530 . 5.530 4.387 4.252 4.524 . 0 0 "[ . 1 . 2]" 1
196 1 19 SER H 1 22 CYS QB 6.100 . 6.100 5.385 4.874 5.823 . 0 0 "[ . 1 . 2]" 1
197 1 19 SER HA 1 21 CYS H 5.050 . 5.050 4.324 4.124 4.590 . 0 0 "[ . 1 . 2]" 1
198 1 19 SER QB 1 21 CYS H 4.820 . 4.820 3.171 2.943 3.439 . 0 0 "[ . 1 . 2]" 1
199 1 19 SER QB 1 22 CYS H 6.350 . 6.350 5.243 3.667 5.780 . 0 0 "[ . 1 . 2]" 1
200 1 19 SER HB2 1 20 ARG H 5.500 . 5.500 3.954 3.728 4.336 . 0 0 "[ . 1 . 2]" 1
201 1 19 SER HB2 1 21 CYS H 4.960 . 4.960 3.241 3.003 3.729 . 0 0 "[ . 1 . 2]" 1
202 1 19 SER HB2 1 22 CYS HB2 7.490 . 7.490 4.722 4.117 5.104 . 0 0 "[ . 1 . 2]" 1
203 1 19 SER HB2 1 22 CYS HB3 7.490 . 7.490 6.041 5.024 6.437 . 0 0 "[ . 1 . 2]" 1
204 1 19 SER HB3 1 20 ARG H 5.500 . 5.500 4.146 3.691 4.466 . 0 0 "[ . 1 . 2]" 1
205 1 19 SER HB3 1 21 CYS H 4.960 . 4.960 4.603 4.034 4.968 0.008 19 0 "[ . 1 . 2]" 1
206 1 19 SER HB3 1 22 CYS HB2 7.490 . 7.490 6.189 5.831 6.674 . 0 0 "[ . 1 . 2]" 1
207 1 19 SER HB3 1 22 CYS HB3 7.490 . 7.490 7.488 6.765 7.587 0.097 14 0 "[ . 1 . 2]" 1
208 1 20 ARG H 1 20 ARG QG 4.640 . 4.640 2.859 1.885 3.955 . 0 0 "[ . 1 . 2]" 1
209 1 20 ARG H 1 21 CYS H 4.130 . 4.130 3.637 3.502 3.850 . 0 0 "[ . 1 . 2]" 1
210 1 20 ARG HA 1 20 ARG QG 3.730 . 3.730 2.415 1.940 3.339 . 0 0 "[ . 1 . 2]" 1
211 1 20 ARG HA 1 22 CYS H 5.460 . 5.460 3.823 3.599 4.184 . 0 0 "[ . 1 . 2]" 1
212 1 20 ARG HB2 1 21 CYS H 4.980 . 4.980 4.491 4.374 4.661 . 0 0 "[ . 1 . 2]" 1
213 1 20 ARG HB3 1 21 CYS H 4.980 . 4.980 4.424 4.301 4.682 . 0 0 "[ . 1 . 2]" 1
214 1 20 ARG QG 1 21 CYS H 4.900 . 4.900 4.305 3.872 4.640 . 0 0 "[ . 1 . 2]" 1
215 1 21 CYS H 1 21 CYS HB2 4.070 . 4.070 2.954 2.615 3.918 . 0 0 "[ . 1 . 2]" 1
216 1 21 CYS H 1 21 CYS QB 3.890 . 3.890 2.796 2.570 3.259 . 0 0 "[ . 1 . 2]" 1
217 1 21 CYS H 1 21 CYS HB3 4.070 . 4.070 3.792 3.245 3.905 . 0 0 "[ . 1 . 2]" 1
218 1 21 CYS H 1 22 CYS H 3.360 . 3.360 2.542 1.930 2.884 . 0 0 "[ . 1 . 2]" 1
219 1 21 CYS QB 1 22 CYS H 5.120 . 5.120 3.827 2.471 4.082 . 0 0 "[ . 1 . 2]" 1
220 1 21 CYS HB2 1 22 CYS H 4.700 . 4.700 4.165 2.529 4.548 . 0 0 "[ . 1 . 2]" 1
221 1 21 CYS HB3 1 22 CYS H 4.700 . 4.700 4.487 3.470 4.685 . 0 0 "[ . 1 . 2]" 1
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