NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641839 |
6pio   |
30620 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pio
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 223
_Distance_constraint_stats_list.Viol_total 110.240
_Distance_constraint_stats_list.Viol_max 0.153
_Distance_constraint_stats_list.Viol_rms 0.0086
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0247
_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 ARG 0.003 0.002 20 0 "[ . 1 . 2]"
1 2 TRP 1.227 0.153 20 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 PHE 0.135 0.034 16 0 "[ . 1 . 2]"
1 5 ARG 0.014 0.012 3 0 "[ . 1 . 2]"
1 6 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 0.633 0.043 18 0 "[ . 1 . 2]"
1 8 TYR 1.413 0.045 10 0 "[ . 1 . 2]"
1 9 ARG 0.054 0.019 19 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ILE 1.603 0.074 2 0 "[ . 1 . 2]"
1 12 CYS 1.088 0.074 2 0 "[ . 1 . 2]"
1 13 TYR 1.438 0.131 6 0 "[ . 1 . 2]"
1 14 ARG 0.325 0.067 14 0 "[ . 1 . 2]"
1 15 LYS 1.052 0.152 16 0 "[ . 1 . 2]"
1 16 CYS 0.032 0.012 1 0 "[ . 1 . 2]"
1 17 ARG 0.284 0.050 16 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 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 ARG HA 1 1 ARG QG 2.710 . 3.620 3.013 2.440 3.383 . 0 0 "[ . 1 . 2]" 1
2 1 1 ARG QB 1 2 TRP H 2.945 . 4.090 3.566 2.621 3.956 . 0 0 "[ . 1 . 2]" 1
3 1 1 ARG HB2 1 2 TRP H 3.240 . 4.680 4.154 3.514 4.424 . 0 0 "[ . 1 . 2]" 1
4 1 1 ARG HB3 1 2 TRP H 3.240 . 4.680 4.013 2.663 4.457 . 0 0 "[ . 1 . 2]" 1
5 1 1 ARG QG 1 2 TRP H 3.185 . 4.570 3.477 2.857 4.395 . 0 0 "[ . 1 . 2]" 1
6 1 1 ARG HG2 1 2 TRP H 3.510 . 5.220 3.921 3.221 5.222 0.002 20 0 "[ . 1 . 2]" 1
7 1 1 ARG HG3 1 2 TRP H 3.510 . 5.220 3.986 3.096 5.221 0.001 19 0 "[ . 1 . 2]" 1
8 1 2 TRP H 1 2 TRP HB2 2.515 . 3.230 2.729 2.417 2.930 . 0 0 "[ . 1 . 2]" 1
9 1 2 TRP H 1 2 TRP HB3 2.515 . 3.230 2.510 2.335 2.671 . 0 0 "[ . 1 . 2]" 1
10 1 2 TRP H 1 2 TRP HD1 3.390 . 4.980 4.885 4.703 5.009 0.029 17 0 "[ . 1 . 2]" 1
11 1 2 TRP H 1 16 CYS HA 3.440 . 5.080 4.780 4.551 5.092 0.012 1 0 "[ . 1 . 2]" 1
12 1 2 TRP H 1 16 CYS HB3 3.495 . 5.190 4.768 4.154 5.193 0.003 1 0 "[ . 1 . 2]" 1
13 1 2 TRP H 1 17 ARG H 2.940 . 4.080 3.483 3.234 3.981 . 0 0 "[ . 1 . 2]" 1
14 1 2 TRP H 1 18 GLY QA 2.935 . 4.070 3.407 3.134 3.884 . 0 0 "[ . 1 . 2]" 1
15 1 2 TRP HA 1 2 TRP HD1 2.800 . 3.800 3.282 2.288 3.953 0.153 20 0 "[ . 1 . 2]" 1
16 1 2 TRP HA 1 3 CYS H 2.440 . 3.080 2.111 2.062 2.183 . 0 0 "[ . 1 . 2]" 1
17 1 2 TRP QB 1 2 TRP HD1 2.530 . 3.260 2.814 2.476 3.126 . 0 0 "[ . 1 . 2]" 1
18 1 2 TRP QB 1 17 ARG H 3.025 . 4.250 3.380 2.985 3.573 . 0 0 "[ . 1 . 2]" 1
19 1 2 TRP QB 1 17 ARG QB 3.145 . 4.490 3.220 2.476 4.402 . 0 0 "[ . 1 . 2]" 1
20 1 2 TRP HB2 1 2 TRP HD1 2.830 . 3.860 3.559 3.088 3.872 0.012 18 0 "[ . 1 . 2]" 1
21 1 2 TRP HB2 1 17 ARG H 3.395 . 4.990 4.958 4.647 5.040 0.050 16 0 "[ . 1 . 2]" 1
22 1 2 TRP HB3 1 2 TRP HD1 2.830 . 3.860 3.182 2.515 3.875 0.015 9 0 "[ . 1 . 2]" 1
23 1 2 TRP HB3 1 17 ARG H 3.395 . 4.990 3.441 3.022 3.658 . 0 0 "[ . 1 . 2]" 1
24 1 2 TRP HD1 1 3 CYS H 3.335 . 4.870 3.465 2.524 4.222 . 0 0 "[ . 1 . 2]" 1
25 1 2 TRP HD1 1 4 PHE HB3 3.250 . 4.700 3.628 2.161 4.605 . 0 0 "[ . 1 . 2]" 1
26 1 2 TRP HD1 1 4 PHE QD 3.090 . 4.380 2.932 1.895 4.414 0.034 16 0 "[ . 1 . 2]" 1
27 1 2 TRP HE1 1 4 PHE HB3 3.120 . 4.440 2.785 2.272 3.256 . 0 0 "[ . 1 . 2]" 1
28 1 2 TRP HZ2 1 4 PHE HB3 3.590 . 5.380 4.367 2.950 5.350 . 0 0 "[ . 1 . 2]" 1
29 1 3 CYS H 1 3 CYS HB2 2.740 . 3.680 2.532 2.484 2.604 . 0 0 "[ . 1 . 2]" 1
30 1 3 CYS HA 1 4 PHE H 2.180 . 2.560 2.111 2.054 2.153 . 0 0 "[ . 1 . 2]" 1
31 1 3 CYS HA 1 4 PHE QD 3.010 . 4.220 3.403 2.915 3.712 . 0 0 "[ . 1 . 2]" 1
32 1 3 CYS HB3 1 4 PHE H 2.685 . 3.570 3.275 3.043 3.447 . 0 0 "[ . 1 . 2]" 1
33 1 3 CYS HB3 1 14 ARG HG2 2.990 . 4.180 2.790 2.206 3.743 . 0 0 "[ . 1 . 2]" 1
34 1 3 CYS HB3 1 14 ARG HG3 2.990 . 4.180 2.713 2.217 3.099 . 0 0 "[ . 1 . 2]" 1
35 1 4 PHE H 1 4 PHE HB3 2.685 . 3.570 3.278 3.151 3.381 . 0 0 "[ . 1 . 2]" 1
36 1 4 PHE H 1 4 PHE QD 2.755 . 3.710 2.683 2.310 2.877 . 0 0 "[ . 1 . 2]" 1
37 1 4 PHE H 1 6 VAL QG 3.620 . 5.440 4.920 4.424 5.201 . 0 0 "[ . 1 . 2]" 1
38 1 4 PHE HA 1 4 PHE QD 3.025 . 4.250 3.739 3.709 3.767 . 0 0 "[ . 1 . 2]" 1
39 1 4 PHE HB2 1 5 ARG H 2.465 . 3.130 2.804 2.427 3.142 0.012 3 0 "[ . 1 . 2]" 1
40 1 4 PHE HB2 1 5 ARG HA 3.475 . 5.150 4.737 4.581 4.893 . 0 0 "[ . 1 . 2]" 1
41 1 4 PHE HB2 1 6 VAL QG 3.065 . 4.330 3.851 3.564 4.148 . 0 0 "[ . 1 . 2]" 1
42 1 4 PHE QD 1 5 ARG H 3.095 . 4.390 3.986 3.518 4.392 0.002 3 0 "[ . 1 . 2]" 1
43 1 4 PHE QD 1 6 VAL H 3.435 . 5.070 4.318 3.856 4.690 . 0 0 "[ . 1 . 2]" 1
44 1 4 PHE QD 1 6 VAL HA 3.290 . 4.780 4.319 3.955 4.762 . 0 0 "[ . 1 . 2]" 1
45 1 4 PHE QD 1 6 VAL QG 2.500 . 3.200 2.172 1.963 2.538 . 0 0 "[ . 1 . 2]" 1
46 1 4 PHE QE 1 6 VAL QG 2.935 . 4.070 2.332 2.143 2.606 . 0 0 "[ . 1 . 2]" 1
47 1 4 PHE QE 1 15 LYS HB2 3.335 . 4.870 3.392 2.661 4.384 . 0 0 "[ . 1 . 2]" 1
48 1 4 PHE QE 1 15 LYS QB 2.990 . 4.180 2.885 2.544 3.215 . 0 0 "[ . 1 . 2]" 1
49 1 4 PHE QE 1 15 LYS HB3 3.335 . 4.870 3.372 2.811 3.832 . 0 0 "[ . 1 . 2]" 1
50 1 4 PHE QE 1 15 LYS QD 3.570 . 5.340 4.871 2.823 5.355 0.015 10 0 "[ . 1 . 2]" 1
51 1 4 PHE QE 1 15 LYS QG 3.155 . 4.510 3.354 2.959 4.052 . 0 0 "[ . 1 . 2]" 1
52 1 5 ARG H 1 5 ARG HB2 2.615 . 3.430 2.851 2.603 3.068 . 0 0 "[ . 1 . 2]" 1
53 1 5 ARG H 1 5 ARG HB3 2.615 . 3.430 2.477 2.322 2.608 . 0 0 "[ . 1 . 2]" 1
54 1 5 ARG HA 1 5 ARG HD2 3.650 . 5.500 4.669 4.295 4.888 . 0 0 "[ . 1 . 2]" 1
55 1 5 ARG HA 1 5 ARG QD 3.265 . 4.730 4.093 3.961 4.274 . 0 0 "[ . 1 . 2]" 1
56 1 5 ARG HA 1 5 ARG HD3 3.650 . 5.500 4.573 4.333 4.920 . 0 0 "[ . 1 . 2]" 1
57 1 5 ARG HA 1 5 ARG HG2 2.920 . 4.040 3.122 2.992 3.299 . 0 0 "[ . 1 . 2]" 1
58 1 5 ARG HA 1 5 ARG HG3 2.920 . 4.040 2.628 2.520 2.742 . 0 0 "[ . 1 . 2]" 1
59 1 5 ARG HA 1 6 VAL H 2.155 . 2.510 2.121 2.082 2.157 . 0 0 "[ . 1 . 2]" 1
60 1 5 ARG HA 1 13 TYR H 3.205 . 4.610 4.266 4.034 4.511 . 0 0 "[ . 1 . 2]" 1
61 1 5 ARG QB 1 6 VAL H 3.055 . 4.310 3.794 3.671 3.901 . 0 0 "[ . 1 . 2]" 1
62 1 5 ARG QB 1 12 CYS HB3 3.570 . 5.340 4.562 4.228 5.221 . 0 0 "[ . 1 . 2]" 1
63 1 5 ARG QG 1 6 VAL H 2.730 . 3.660 2.977 2.682 3.247 . 0 0 "[ . 1 . 2]" 1
64 1 5 ARG QG 1 12 CYS HB3 2.785 . 3.770 2.551 2.264 3.191 . 0 0 "[ . 1 . 2]" 1
65 1 5 ARG HG2 1 6 VAL H 2.985 . 4.170 3.295 2.909 3.536 . 0 0 "[ . 1 . 2]" 1
66 1 5 ARG HG2 1 12 CYS HB3 3.150 . 4.500 2.983 2.397 4.005 . 0 0 "[ . 1 . 2]" 1
67 1 5 ARG HG2 1 13 TYR H 3.270 . 4.740 3.909 3.485 4.566 . 0 0 "[ . 1 . 2]" 1
68 1 5 ARG HG3 1 6 VAL H 2.985 . 4.170 3.405 2.984 3.788 . 0 0 "[ . 1 . 2]" 1
69 1 5 ARG HG3 1 12 CYS HB3 3.150 . 4.500 2.833 2.413 3.351 . 0 0 "[ . 1 . 2]" 1
70 1 5 ARG HG3 1 13 TYR H 3.270 . 4.740 3.648 2.874 4.107 . 0 0 "[ . 1 . 2]" 1
71 1 6 VAL H 1 6 VAL HB 2.700 . 3.600 2.623 2.546 2.714 . 0 0 "[ . 1 . 2]" 1
72 1 6 VAL H 1 6 VAL QG 2.695 . 3.590 2.477 2.321 2.657 . 0 0 "[ . 1 . 2]" 1
73 1 6 VAL H 1 12 CYS HA 3.330 . 4.860 4.377 4.193 4.539 . 0 0 "[ . 1 . 2]" 1
74 1 6 VAL H 1 12 CYS HB3 3.610 . 5.420 4.924 4.433 5.241 . 0 0 "[ . 1 . 2]" 1
75 1 6 VAL H 1 13 TYR H 2.540 . 3.280 2.995 2.875 3.119 . 0 0 "[ . 1 . 2]" 1
76 1 6 VAL H 1 13 TYR QB 3.570 . 5.340 4.784 4.693 4.911 . 0 0 "[ . 1 . 2]" 1
77 1 6 VAL H 1 13 TYR QD 3.130 . 4.460 4.169 4.005 4.400 . 0 0 "[ . 1 . 2]" 1
78 1 6 VAL H 1 13 TYR QE 3.650 . 5.500 4.602 4.341 5.088 . 0 0 "[ . 1 . 2]" 1
79 1 6 VAL HA 1 13 TYR H 3.370 . 4.940 4.781 4.679 4.903 . 0 0 "[ . 1 . 2]" 1
80 1 6 VAL HB 1 13 TYR H 3.185 . 4.570 3.635 3.277 3.919 . 0 0 "[ . 1 . 2]" 1
81 1 6 VAL HB 1 13 TYR QD 3.005 . 4.210 3.590 3.438 3.783 . 0 0 "[ . 1 . 2]" 1
82 1 6 VAL HB 1 13 TYR QE 2.865 . 3.930 2.967 2.691 3.200 . 0 0 "[ . 1 . 2]" 1
83 1 6 VAL QG 1 8 TYR H 3.620 . 5.440 3.883 3.516 4.393 . 0 0 "[ . 1 . 2]" 1
84 1 6 VAL QG 1 8 TYR QE 3.535 . 5.270 4.541 4.128 5.091 . 0 0 "[ . 1 . 2]" 1
85 1 7 CYS H 1 13 TYR H 3.595 . 5.390 4.925 4.834 5.002 . 0 0 "[ . 1 . 2]" 1
86 1 7 CYS HA 1 8 TYR H 2.200 . 2.600 2.111 2.082 2.182 . 0 0 "[ . 1 . 2]" 1
87 1 7 CYS HA 1 8 TYR HB3 3.125 . 4.450 4.455 4.365 4.493 0.043 18 0 "[ . 1 . 2]" 1
88 1 7 CYS HA 1 8 TYR QD 3.340 . 4.880 3.550 3.283 3.817 . 0 0 "[ . 1 . 2]" 1
89 1 7 CYS HA 1 11 ILE H 3.170 . 4.540 4.351 4.162 4.516 . 0 0 "[ . 1 . 2]" 1
90 1 7 CYS HA 1 12 CYS HB3 3.330 . 4.860 4.157 4.024 4.342 . 0 0 "[ . 1 . 2]" 1
91 1 7 CYS HA 1 13 TYR H 2.740 . 3.680 3.526 3.396 3.683 0.003 15 0 "[ . 1 . 2]" 1
92 1 7 CYS HA 1 13 TYR QD 3.070 . 4.340 4.235 3.967 4.376 0.036 20 0 "[ . 1 . 2]" 1
93 1 7 CYS HB3 1 8 TYR H 2.730 . 3.660 3.395 3.107 3.623 . 0 0 "[ . 1 . 2]" 1
94 1 7 CYS HB3 1 11 ILE H 3.175 . 4.550 4.471 4.285 4.582 0.032 13 0 "[ . 1 . 2]" 1
95 1 8 TYR H 1 8 TYR HB3 2.570 . 3.340 3.109 2.934 3.222 . 0 0 "[ . 1 . 2]" 1
96 1 8 TYR H 1 8 TYR QD 3.125 . 4.450 2.388 2.086 2.619 . 0 0 "[ . 1 . 2]" 1
97 1 8 TYR H 1 11 ILE H 2.610 . 3.420 2.999 2.794 3.158 . 0 0 "[ . 1 . 2]" 1
98 1 8 TYR H 1 11 ILE HA 3.365 . 4.930 4.562 4.499 4.646 . 0 0 "[ . 1 . 2]" 1
99 1 8 TYR H 1 11 ILE HB 3.125 . 4.450 3.259 3.045 3.428 . 0 0 "[ . 1 . 2]" 1
100 1 8 TYR H 1 11 ILE MG 3.160 . 4.520 4.011 3.812 4.192 . 0 0 "[ . 1 . 2]" 1
101 1 8 TYR H 1 12 CYS HA 2.830 . 3.860 3.660 3.587 3.735 . 0 0 "[ . 1 . 2]" 1
102 1 8 TYR H 1 13 TYR QD 3.165 . 4.530 4.358 4.155 4.534 0.004 4 0 "[ . 1 . 2]" 1
103 1 8 TYR H 1 13 TYR QE 3.150 . 4.500 4.236 4.006 4.481 . 0 0 "[ . 1 . 2]" 1
104 1 8 TYR HA 1 8 TYR QD 2.760 . 3.720 3.752 3.742 3.764 0.044 16 0 "[ . 1 . 2]" 1
105 1 8 TYR HB2 1 11 ILE H 3.650 . 5.500 5.377 5.234 5.545 0.045 10 0 "[ . 1 . 2]" 1
106 1 8 TYR HB3 1 11 ILE H 3.650 . 5.500 5.468 5.360 5.527 0.027 4 0 "[ . 1 . 2]" 1
107 1 8 TYR HB3 1 13 TYR QE 2.945 . 4.090 4.043 3.711 4.134 0.044 2 0 "[ . 1 . 2]" 1
108 1 8 TYR QD 1 9 ARG QB 2.985 . 4.170 3.378 2.802 3.876 . 0 0 "[ . 1 . 2]" 1
109 1 8 TYR QD 1 12 CYS HA 3.355 . 4.910 4.553 4.244 4.826 . 0 0 "[ . 1 . 2]" 1
110 1 8 TYR QE 1 9 ARG QB 3.130 . 4.460 4.217 3.587 4.479 0.019 19 0 "[ . 1 . 2]" 1
111 1 9 ARG HA 1 9 ARG QG 2.735 . 3.670 2.652 2.396 3.072 . 0 0 "[ . 1 . 2]" 1
112 1 10 GLY H 1 11 ILE H 2.835 . 3.870 2.435 2.272 2.605 . 0 0 "[ . 1 . 2]" 1
113 1 11 ILE H 1 11 ILE HB 2.475 . 3.150 2.518 2.437 2.575 . 0 0 "[ . 1 . 2]" 1
114 1 11 ILE H 1 11 ILE HG12 2.765 . 3.730 2.556 2.353 2.795 . 0 0 "[ . 1 . 2]" 1
115 1 11 ILE H 1 11 ILE HG13 3.040 . 4.280 3.930 3.794 4.114 . 0 0 "[ . 1 . 2]" 1
116 1 11 ILE H 1 11 ILE MG 2.970 . 4.140 3.803 3.766 3.828 . 0 0 "[ . 1 . 2]" 1
117 1 11 ILE H 1 12 CYS H 3.205 . 4.610 4.252 4.142 4.431 . 0 0 "[ . 1 . 2]" 1
118 1 11 ILE HA 1 11 ILE MD 2.610 . 3.420 2.013 1.978 2.045 . 0 0 "[ . 1 . 2]" 1
119 1 11 ILE HA 1 11 ILE HG13 2.920 . 4.040 3.735 3.710 3.769 . 0 0 "[ . 1 . 2]" 1
120 1 11 ILE HA 1 11 ILE MG 2.450 . 3.100 2.447 2.396 2.496 . 0 0 "[ . 1 . 2]" 1
121 1 11 ILE HA 1 12 CYS H 2.240 . 2.680 2.055 2.010 2.122 . 0 0 "[ . 1 . 2]" 1
122 1 11 ILE HA 1 13 TYR QD 3.525 . 5.250 5.231 5.091 5.290 0.040 18 0 "[ . 1 . 2]" 1
123 1 11 ILE HB 1 11 ILE MD 2.740 . 3.680 3.242 3.229 3.249 . 0 0 "[ . 1 . 2]" 1
124 1 11 ILE HB 1 12 CYS H 3.360 . 4.920 4.319 4.236 4.389 . 0 0 "[ . 1 . 2]" 1
125 1 11 ILE HB 1 13 TYR QE 3.295 . 4.790 4.750 4.436 4.826 0.036 19 0 "[ . 1 . 2]" 1
126 1 11 ILE MD 1 12 CYS HB2 3.650 . 5.500 5.546 5.526 5.574 0.074 2 0 "[ . 1 . 2]" 1
127 1 11 ILE MG 1 12 CYS H 2.750 . 3.700 3.019 2.760 3.187 . 0 0 "[ . 1 . 2]" 1
128 1 11 ILE MG 1 12 CYS HA 3.200 . 4.600 3.830 3.694 4.027 . 0 0 "[ . 1 . 2]" 1
129 1 11 ILE MG 1 13 TYR H 3.260 . 4.720 4.073 3.653 4.509 . 0 0 "[ . 1 . 2]" 1
130 1 11 ILE MG 1 13 TYR QB 3.295 . 4.790 3.215 2.902 3.704 . 0 0 "[ . 1 . 2]" 1
131 1 11 ILE MG 1 13 TYR QD 2.495 . 3.190 2.481 2.288 2.719 . 0 0 "[ . 1 . 2]" 1
132 1 12 CYS H 1 12 CYS HB2 2.565 . 3.330 2.375 2.298 2.452 . 0 0 "[ . 1 . 2]" 1
133 1 12 CYS H 1 12 CYS HB3 2.955 . 4.110 3.615 3.576 3.661 . 0 0 "[ . 1 . 2]" 1
134 1 12 CYS HA 1 13 TYR H 2.185 . 2.570 2.113 2.071 2.152 . 0 0 "[ . 1 . 2]" 1
135 1 12 CYS HA 1 13 TYR QD 2.865 . 3.930 3.635 3.311 3.917 . 0 0 "[ . 1 . 2]" 1
136 1 12 CYS HB3 1 13 TYR H 2.610 . 3.420 3.350 3.087 3.483 0.063 12 0 "[ . 1 . 2]" 1
137 1 13 TYR H 1 13 TYR HB2 2.930 . 4.060 3.848 3.783 3.915 . 0 0 "[ . 1 . 2]" 1
138 1 13 TYR H 1 13 TYR QB 2.575 . 3.350 3.099 3.012 3.181 . 0 0 "[ . 1 . 2]" 1
139 1 13 TYR H 1 13 TYR HB3 2.930 . 4.060 3.269 3.150 3.378 . 0 0 "[ . 1 . 2]" 1
140 1 13 TYR H 1 13 TYR QD 2.660 . 3.520 2.772 2.464 3.075 . 0 0 "[ . 1 . 2]" 1
141 1 13 TYR H 1 14 ARG H 3.650 . 5.500 4.344 4.231 4.445 . 0 0 "[ . 1 . 2]" 1
142 1 13 TYR HA 1 13 TYR QD 2.865 . 3.930 3.774 3.764 3.808 . 0 0 "[ . 1 . 2]" 1
143 1 13 TYR QD 1 14 ARG H 3.005 . 4.210 3.774 3.243 4.117 . 0 0 "[ . 1 . 2]" 1
144 1 13 TYR QD 1 15 LYS H 3.110 . 4.420 4.076 3.573 4.434 0.014 20 0 "[ . 1 . 2]" 1
145 1 13 TYR QD 1 15 LYS HA 3.135 . 4.470 3.979 3.265 4.450 . 0 0 "[ . 1 . 2]" 1
146 1 13 TYR QD 1 15 LYS QB 3.135 . 4.470 3.546 2.253 4.487 0.017 12 0 "[ . 1 . 2]" 1
147 1 13 TYR QD 1 15 LYS HD2 3.220 . 4.640 3.917 2.683 4.771 0.131 6 0 "[ . 1 . 2]" 1
148 1 13 TYR QD 1 15 LYS HD3 3.220 . 4.640 3.114 2.171 4.653 0.013 16 0 "[ . 1 . 2]" 1
149 1 13 TYR QD 1 15 LYS QG 3.035 . 4.270 3.016 2.011 4.341 0.071 18 0 "[ . 1 . 2]" 1
150 1 13 TYR QE 1 15 LYS HA 3.650 . 5.500 4.915 4.024 5.503 0.003 17 0 "[ . 1 . 2]" 1
151 1 13 TYR QE 1 15 LYS QB 2.990 . 4.180 3.337 2.074 4.224 0.044 5 0 "[ . 1 . 2]" 1
152 1 13 TYR QE 1 15 LYS HD2 3.375 . 4.950 4.018 2.164 4.726 . 0 0 "[ . 1 . 2]" 1
153 1 13 TYR QE 1 15 LYS QD 2.945 . 4.090 2.958 1.957 4.105 0.015 17 0 "[ . 1 . 2]" 1
154 1 13 TYR QE 1 15 LYS HD3 3.375 . 4.950 3.182 1.965 4.521 . 0 0 "[ . 1 . 2]" 1
155 1 13 TYR QE 1 15 LYS QG 3.125 . 4.450 2.555 1.950 3.940 . 0 0 "[ . 1 . 2]" 1
156 1 14 ARG H 1 14 ARG QB 2.540 . 3.280 2.359 2.249 2.546 . 0 0 "[ . 1 . 2]" 1
157 1 14 ARG H 1 14 ARG QG 3.130 . 4.460 4.020 3.913 4.125 . 0 0 "[ . 1 . 2]" 1
158 1 14 ARG HA 1 14 ARG HG2 3.025 . 4.250 3.262 2.958 3.789 . 0 0 "[ . 1 . 2]" 1
159 1 14 ARG HA 1 14 ARG QG 2.680 . 3.560 2.574 2.393 2.941 . 0 0 "[ . 1 . 2]" 1
160 1 14 ARG HA 1 14 ARG HG3 3.025 . 4.250 2.700 2.524 3.065 . 0 0 "[ . 1 . 2]" 1
161 1 14 ARG QB 1 14 ARG QD 2.520 . 3.240 2.324 2.069 2.739 . 0 0 "[ . 1 . 2]" 1
162 1 14 ARG QB 1 15 LYS H 3.040 . 4.280 3.782 3.696 3.932 . 0 0 "[ . 1 . 2]" 1
163 1 14 ARG HD2 1 15 LYS H 3.650 . 5.500 4.987 3.147 5.567 0.067 14 0 "[ . 1 . 2]" 1
164 1 14 ARG HD3 1 15 LYS H 3.650 . 5.500 5.111 3.152 5.565 0.065 6 0 "[ . 1 . 2]" 1
165 1 15 LYS HA 1 15 LYS HD2 2.995 . 4.190 2.555 1.978 3.893 . 0 0 "[ . 1 . 2]" 1
166 1 15 LYS HA 1 15 LYS QD 2.655 . 3.510 2.131 1.922 3.631 0.121 16 0 "[ . 1 . 2]" 1
167 1 15 LYS HA 1 15 LYS HD3 2.995 . 4.190 2.849 1.950 4.342 0.152 16 0 "[ . 1 . 2]" 1
168 1 15 LYS HA 1 15 LYS QG 2.740 . 3.680 2.883 2.198 3.014 . 0 0 "[ . 1 . 2]" 1
169 1 16 CYS HA 1 17 ARG H 2.310 . 2.820 2.074 2.008 2.139 . 0 0 "[ . 1 . 2]" 1
170 1 17 ARG H 1 17 ARG HB2 2.905 . 4.010 2.944 2.519 3.831 . 0 0 "[ . 1 . 2]" 1
171 1 17 ARG H 1 17 ARG HB3 2.905 . 4.010 3.066 2.398 3.791 . 0 0 "[ . 1 . 2]" 1
172 1 17 ARG QB 1 17 ARG QG 2.070 . 2.340 2.075 1.994 2.093 . 0 0 "[ . 1 . 2]" 1
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