NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
641791 |
6pi3   |
30618 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pi3
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 154
_Distance_constraint_stats_list.Viol_count 199
_Distance_constraint_stats_list.Viol_total 101.294
_Distance_constraint_stats_list.Viol_max 0.100
_Distance_constraint_stats_list.Viol_rms 0.0080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0255
_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 TRP 0.347 0.090 3 0 "[ . 1 . 2]"
1 3 CYS 0.249 0.061 15 0 "[ . 1 . 2]"
1 4 PHE 1.267 0.068 14 0 "[ . 1 . 2]"
1 5 ARG 0.788 0.066 4 0 "[ . 1 . 2]"
1 6 VAL 1.606 0.078 13 0 "[ . 1 . 2]"
1 7 CYS 0.019 0.011 5 0 "[ . 1 . 2]"
1 8 TYR 1.206 0.078 13 0 "[ . 1 . 2]"
1 9 ARG 0.253 0.047 19 0 "[ . 1 . 2]"
1 10 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ILE 0.327 0.046 19 0 "[ . 1 . 2]"
1 12 CYS 0.366 0.042 7 0 "[ . 1 . 2]"
1 13 TYR 1.456 0.064 14 0 "[ . 1 . 2]"
1 14 ARG 0.494 0.061 15 0 "[ . 1 . 2]"
1 15 LYS 0.588 0.100 4 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 TRP HA 1 2 TRP HD1 3.080 . 4.360 3.466 2.497 4.450 0.090 3 0 "[ . 1 . 2]" 1
2 1 2 TRP HB2 1 2 TRP HD1 2.830 . 3.860 3.381 2.550 3.883 0.023 16 0 "[ . 1 . 2]" 1
3 1 2 TRP HB3 1 2 TRP HD1 2.830 . 3.860 3.179 2.482 3.882 0.022 17 0 "[ . 1 . 2]" 1
4 1 3 CYS HA 1 4 PHE H 2.235 . 2.670 2.192 2.099 2.302 . 0 0 "[ . 1 . 2]" 1
5 1 3 CYS HA 1 4 PHE QD 2.870 . 3.940 3.412 3.144 3.728 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS HA 1 4 PHE QE 3.330 . 4.860 4.584 4.228 4.879 0.019 3 0 "[ . 1 . 2]" 1
7 1 3 CYS QB 1 4 PHE H 2.565 . 3.330 2.979 2.590 3.138 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS QB 1 14 ARG QB 2.925 . 4.050 2.847 1.815 4.111 0.061 15 0 "[ . 1 . 2]" 1
9 1 3 CYS QB 1 14 ARG QG 3.090 . 4.380 3.408 1.944 4.434 0.054 16 0 "[ . 1 . 2]" 1
10 1 4 PHE H 1 4 PHE HB3 2.560 . 3.320 3.272 3.068 3.388 0.068 14 0 "[ . 1 . 2]" 1
11 1 4 PHE H 1 4 PHE QD 2.815 . 3.830 2.689 2.495 3.045 . 0 0 "[ . 1 . 2]" 1
12 1 4 PHE H 1 4 PHE QE 3.275 . 4.750 4.065 3.925 4.279 . 0 0 "[ . 1 . 2]" 1
13 1 4 PHE HB2 1 5 ARG H 2.525 . 3.250 2.608 2.442 2.800 . 0 0 "[ . 1 . 2]" 1
14 1 4 PHE HB2 1 5 ARG HA 3.175 . 4.550 4.587 4.540 4.616 0.066 4 0 "[ . 1 . 2]" 1
15 1 4 PHE HB2 1 6 VAL H 3.650 . 5.500 5.367 5.009 5.523 0.023 14 0 "[ . 1 . 2]" 1
16 1 4 PHE HB2 1 6 VAL HA 3.650 . 5.500 5.357 5.161 5.536 0.036 14 0 "[ . 1 . 2]" 1
17 1 4 PHE QD 1 5 ARG H 3.295 . 4.790 3.923 3.594 4.204 . 0 0 "[ . 1 . 2]" 1
18 1 4 PHE QD 1 6 VAL HA 3.370 . 4.940 4.171 3.835 4.548 . 0 0 "[ . 1 . 2]" 1
19 1 4 PHE QD 1 6 VAL HB 3.345 . 4.890 4.802 4.555 4.900 0.010 17 0 "[ . 1 . 2]" 1
20 1 4 PHE QD 1 6 VAL MG2 2.700 . 3.600 2.188 2.025 2.310 . 0 0 "[ . 1 . 2]" 1
21 1 4 PHE QD 1 15 LYS HB2 3.475 . 5.150 4.142 3.366 4.820 . 0 0 "[ . 1 . 2]" 1
22 1 4 PHE QD 1 15 LYS QB 3.125 . 4.450 3.414 3.282 3.581 . 0 0 "[ . 1 . 2]" 1
23 1 4 PHE QD 1 15 LYS HB3 3.475 . 5.150 4.052 3.353 4.906 . 0 0 "[ . 1 . 2]" 1
24 1 4 PHE QD 1 15 LYS HD2 3.650 . 5.500 5.133 3.850 5.512 0.012 5 0 "[ . 1 . 2]" 1
25 1 4 PHE QD 1 15 LYS HD3 3.650 . 5.500 4.481 3.507 5.517 0.017 3 0 "[ . 1 . 2]" 1
26 1 4 PHE QD 1 15 LYS QG 3.560 . 5.320 4.635 4.336 4.908 . 0 0 "[ . 1 . 2]" 1
27 1 4 PHE QE 1 6 VAL HB 3.435 . 5.070 4.904 4.536 5.064 . 0 0 "[ . 1 . 2]" 1
28 1 4 PHE QE 1 6 VAL MG2 2.645 . 3.490 2.325 2.098 2.570 . 0 0 "[ . 1 . 2]" 1
29 1 4 PHE QE 1 15 LYS HB2 3.230 . 4.660 3.564 2.795 4.335 . 0 0 "[ . 1 . 2]" 1
30 1 4 PHE QE 1 15 LYS HB3 3.230 . 4.660 3.294 2.729 4.036 . 0 0 "[ . 1 . 2]" 1
31 1 4 PHE QE 1 15 LYS HD2 3.355 . 4.910 3.496 2.123 3.992 . 0 0 "[ . 1 . 2]" 1
32 1 4 PHE QE 1 15 LYS QD 2.985 . 4.170 2.390 2.109 2.812 . 0 0 "[ . 1 . 2]" 1
33 1 4 PHE QE 1 15 LYS HD3 3.355 . 4.910 2.656 2.159 3.799 . 0 0 "[ . 1 . 2]" 1
34 1 4 PHE QE 1 15 LYS QG 3.315 . 4.830 3.719 3.391 4.154 . 0 0 "[ . 1 . 2]" 1
35 1 5 ARG H 1 5 ARG HB2 2.715 . 3.630 2.825 2.633 3.044 . 0 0 "[ . 1 . 2]" 1
36 1 5 ARG H 1 5 ARG HB3 2.715 . 3.630 2.481 2.270 2.603 . 0 0 "[ . 1 . 2]" 1
37 1 5 ARG HA 1 5 ARG HD2 3.650 . 5.500 4.589 4.328 4.883 . 0 0 "[ . 1 . 2]" 1
38 1 5 ARG HA 1 5 ARG QD 3.275 . 4.750 4.106 4.004 4.307 . 0 0 "[ . 1 . 2]" 1
39 1 5 ARG HA 1 5 ARG HD3 3.650 . 5.500 4.669 4.301 4.986 . 0 0 "[ . 1 . 2]" 1
40 1 5 ARG HA 1 5 ARG HG2 2.870 . 3.940 3.139 2.965 3.323 . 0 0 "[ . 1 . 2]" 1
41 1 5 ARG HA 1 5 ARG HG3 2.870 . 3.940 2.634 2.497 2.789 . 0 0 "[ . 1 . 2]" 1
42 1 5 ARG HA 1 6 VAL H 2.155 . 2.510 2.119 2.081 2.174 . 0 0 "[ . 1 . 2]" 1
43 1 5 ARG HA 1 6 VAL MG2 3.235 . 4.670 3.624 3.469 3.774 . 0 0 "[ . 1 . 2]" 1
44 1 5 ARG HA 1 13 TYR H 3.140 . 4.480 4.311 4.018 4.505 0.025 14 0 "[ . 1 . 2]" 1
45 1 5 ARG HA 1 15 LYS H 2.920 . 4.040 3.405 2.946 3.739 . 0 0 "[ . 1 . 2]" 1
46 1 5 ARG QB 1 5 ARG QD 2.375 . 2.950 2.225 2.092 2.349 . 0 0 "[ . 1 . 2]" 1
47 1 5 ARG QB 1 5 ARG QG 2.045 . 2.290 2.088 2.080 2.094 . 0 0 "[ . 1 . 2]" 1
48 1 5 ARG QB 1 6 VAL H 3.000 . 4.200 3.762 3.654 3.892 . 0 0 "[ . 1 . 2]" 1
49 1 5 ARG QG 1 13 TYR H 3.240 . 4.680 3.360 3.090 3.825 . 0 0 "[ . 1 . 2]" 1
50 1 5 ARG HG2 1 6 VAL H 2.940 . 4.080 3.237 2.901 3.718 . 0 0 "[ . 1 . 2]" 1
51 1 5 ARG HG3 1 6 VAL H 2.940 . 4.080 3.308 2.944 3.864 . 0 0 "[ . 1 . 2]" 1
52 1 6 VAL H 1 6 VAL HB 2.575 . 3.350 2.608 2.541 2.685 . 0 0 "[ . 1 . 2]" 1
53 1 6 VAL H 1 6 VAL MG2 2.695 . 3.590 2.575 2.381 2.777 . 0 0 "[ . 1 . 2]" 1
54 1 6 VAL H 1 12 CYS HA 3.235 . 4.670 4.317 4.157 4.488 . 0 0 "[ . 1 . 2]" 1
55 1 6 VAL H 1 12 CYS HB3 3.440 . 5.080 4.737 4.506 5.014 . 0 0 "[ . 1 . 2]" 1
56 1 6 VAL H 1 13 TYR H 2.585 . 3.370 2.947 2.800 3.045 . 0 0 "[ . 1 . 2]" 1
57 1 6 VAL H 1 13 TYR HB2 3.540 . 5.280 5.198 5.112 5.277 . 0 0 "[ . 1 . 2]" 1
58 1 6 VAL H 1 13 TYR HB3 3.650 . 5.500 5.537 5.504 5.564 0.064 14 0 "[ . 1 . 2]" 1
59 1 6 VAL HB 1 13 TYR H 3.080 . 4.360 3.586 3.329 3.834 . 0 0 "[ . 1 . 2]" 1
60 1 6 VAL HB 1 13 TYR QD 3.060 . 4.320 3.572 3.285 3.849 . 0 0 "[ . 1 . 2]" 1
61 1 6 VAL HB 1 13 TYR QE 3.080 . 4.360 3.001 2.430 3.275 . 0 0 "[ . 1 . 2]" 1
62 1 6 VAL MG1 1 8 TYR QE 3.265 . 4.730 4.759 4.667 4.808 0.078 13 0 "[ . 1 . 2]" 1
63 1 6 VAL MG1 1 15 LYS QD 3.300 . 4.800 3.930 3.134 4.787 . 0 0 "[ . 1 . 2]" 1
64 1 6 VAL MG2 1 8 TYR QD 3.650 . 5.500 5.373 5.213 5.503 0.003 11 0 "[ . 1 . 2]" 1
65 1 6 VAL MG2 1 13 TYR QE 2.735 . 3.670 3.104 2.738 3.649 . 0 0 "[ . 1 . 2]" 1
66 1 6 VAL MG2 1 15 LYS H 3.050 . 4.300 3.442 2.841 4.010 . 0 0 "[ . 1 . 2]" 1
67 1 6 VAL MG2 1 15 LYS QD 2.855 . 3.910 2.514 1.950 3.303 . 0 0 "[ . 1 . 2]" 1
68 1 7 CYS HA 1 8 TYR H 2.285 . 2.770 2.035 2.003 2.087 . 0 0 "[ . 1 . 2]" 1
69 1 7 CYS HA 1 8 TYR HB2 3.075 . 4.350 4.207 4.125 4.310 . 0 0 "[ . 1 . 2]" 1
70 1 7 CYS HA 1 11 ILE H 3.490 . 5.180 4.452 4.195 4.680 . 0 0 "[ . 1 . 2]" 1
71 1 7 CYS HA 1 12 CYS HB3 3.295 . 4.790 3.788 3.628 3.918 . 0 0 "[ . 1 . 2]" 1
72 1 7 CYS HA 1 13 TYR H 2.775 . 3.750 3.439 3.317 3.634 . 0 0 "[ . 1 . 2]" 1
73 1 7 CYS HA 1 13 TYR QD 3.240 . 4.680 4.424 4.006 4.686 0.006 5 0 "[ . 1 . 2]" 1
74 1 7 CYS HB3 1 8 TYR H 2.820 . 3.840 3.566 3.414 3.635 . 0 0 "[ . 1 . 2]" 1
75 1 7 CYS HB3 1 11 ILE H 3.510 . 5.220 4.694 4.273 5.231 0.011 5 0 "[ . 1 . 2]" 1
76 1 7 CYS HB3 1 12 CYS HA 3.225 . 4.650 3.887 3.696 4.203 . 0 0 "[ . 1 . 2]" 1
77 1 8 TYR H 1 8 TYR HB2 2.620 . 3.440 2.785 2.670 2.946 . 0 0 "[ . 1 . 2]" 1
78 1 8 TYR H 1 8 TYR HB3 2.825 . 3.850 2.672 2.564 2.804 . 0 0 "[ . 1 . 2]" 1
79 1 8 TYR H 1 8 TYR QD 3.200 . 4.600 4.302 4.257 4.367 . 0 0 "[ . 1 . 2]" 1
80 1 8 TYR H 1 11 ILE H 2.715 . 3.630 3.214 3.045 3.429 . 0 0 "[ . 1 . 2]" 1
81 1 8 TYR H 1 11 ILE HB 3.315 . 4.830 3.311 3.077 3.521 . 0 0 "[ . 1 . 2]" 1
82 1 8 TYR H 1 12 CYS HA 2.925 . 4.050 3.263 3.160 3.347 . 0 0 "[ . 1 . 2]" 1
83 1 8 TYR HA 1 8 TYR QD 2.600 . 3.400 2.915 2.749 3.134 . 0 0 "[ . 1 . 2]" 1
84 1 8 TYR HB2 1 12 CYS HA 3.595 . 5.390 5.393 5.300 5.432 0.042 7 0 "[ . 1 . 2]" 1
85 1 8 TYR HB3 1 9 ARG QG 3.130 . 4.460 4.170 3.094 4.474 0.014 4 0 "[ . 1 . 2]" 1
86 1 8 TYR HB3 1 11 ILE H 3.085 . 4.370 4.173 3.916 4.386 0.016 15 0 "[ . 1 . 2]" 1
87 1 8 TYR HB3 1 11 ILE MG 3.185 . 4.570 4.208 3.808 4.579 0.009 18 0 "[ . 1 . 2]" 1
88 1 8 TYR QD 1 9 ARG HB2 2.920 . 4.040 3.371 2.857 4.087 0.047 19 0 "[ . 1 . 2]" 1
89 1 8 TYR QD 1 9 ARG HG2 3.290 . 4.780 3.665 1.922 4.807 0.027 20 0 "[ . 1 . 2]" 1
90 1 8 TYR QD 1 9 ARG QG 2.850 . 3.900 2.800 1.915 3.210 . 0 0 "[ . 1 . 2]" 1
91 1 8 TYR QD 1 9 ARG HG3 3.290 . 4.780 3.331 2.583 3.911 . 0 0 "[ . 1 . 2]" 1
92 1 8 TYR QE 1 9 ARG HB2 3.440 . 5.080 4.680 4.341 5.013 . 0 0 "[ . 1 . 2]" 1
93 1 8 TYR QE 1 9 ARG QG 3.340 . 4.880 3.378 2.996 3.813 . 0 0 "[ . 1 . 2]" 1
94 1 9 ARG HA 1 9 ARG HD2 3.650 . 5.500 4.106 2.053 5.536 0.036 18 0 "[ . 1 . 2]" 1
95 1 9 ARG HA 1 9 ARG QD 3.290 . 4.780 3.494 1.934 4.605 . 0 0 "[ . 1 . 2]" 1
96 1 9 ARG HA 1 9 ARG HD3 3.650 . 5.500 3.961 1.959 5.537 0.037 19 0 "[ . 1 . 2]" 1
97 1 9 ARG HA 1 9 ARG QG 2.700 . 3.600 2.755 2.369 3.411 . 0 0 "[ . 1 . 2]" 1
98 1 9 ARG HB3 1 10 GLY H 3.305 . 4.810 4.460 4.335 4.614 . 0 0 "[ . 1 . 2]" 1
99 1 10 GLY H 1 11 ILE H 2.820 . 3.840 2.547 2.389 2.711 . 0 0 "[ . 1 . 2]" 1
100 1 11 ILE H 1 11 ILE HB 2.470 . 3.140 2.517 2.456 2.587 . 0 0 "[ . 1 . 2]" 1
101 1 11 ILE H 1 11 ILE MD 3.120 . 4.440 3.362 3.207 3.510 . 0 0 "[ . 1 . 2]" 1
102 1 11 ILE H 1 11 ILE HG12 2.785 . 3.770 2.358 2.233 2.457 . 0 0 "[ . 1 . 2]" 1
103 1 11 ILE H 1 11 ILE HG13 2.785 . 3.770 3.773 3.706 3.816 0.046 19 0 "[ . 1 . 2]" 1
104 1 11 ILE H 1 11 ILE MG 2.990 . 4.180 3.787 3.757 3.804 . 0 0 "[ . 1 . 2]" 1
105 1 11 ILE HA 1 11 ILE MD 2.560 . 3.320 2.131 2.051 2.199 . 0 0 "[ . 1 . 2]" 1
106 1 11 ILE HA 1 11 ILE QG 2.735 . 3.670 3.011 2.915 3.079 . 0 0 "[ . 1 . 2]" 1
107 1 11 ILE HA 1 11 ILE MG 2.450 . 3.100 2.412 2.377 2.458 . 0 0 "[ . 1 . 2]" 1
108 1 11 ILE HA 1 12 CYS H 2.275 . 2.750 2.149 2.102 2.195 . 0 0 "[ . 1 . 2]" 1
109 1 11 ILE HB 1 11 ILE MD 2.675 . 3.550 3.253 3.241 3.261 . 0 0 "[ . 1 . 2]" 1
110 1 11 ILE HB 1 12 CYS H 3.250 . 4.700 4.330 4.266 4.391 . 0 0 "[ . 1 . 2]" 1
111 1 11 ILE HB 1 13 TYR QE 3.040 . 4.280 3.908 3.449 4.309 0.029 7 0 "[ . 1 . 2]" 1
112 1 11 ILE QG 1 11 ILE MG 2.600 . 3.400 2.308 2.288 2.333 . 0 0 "[ . 1 . 2]" 1
113 1 11 ILE MG 1 12 CYS H 2.770 . 3.740 3.148 2.990 3.326 . 0 0 "[ . 1 . 2]" 1
114 1 11 ILE MG 1 12 CYS HA 3.150 . 4.500 3.930 3.794 4.036 . 0 0 "[ . 1 . 2]" 1
115 1 11 ILE MG 1 13 TYR H 3.285 . 4.770 4.128 3.740 4.492 . 0 0 "[ . 1 . 2]" 1
116 1 11 ILE MG 1 13 TYR HB3 3.180 . 4.560 3.092 2.589 3.559 . 0 0 "[ . 1 . 2]" 1
117 1 11 ILE MG 1 13 TYR QD 2.705 . 3.610 2.243 1.976 2.572 . 0 0 "[ . 1 . 2]" 1
118 1 12 CYS H 1 12 CYS HB2 2.595 . 3.390 2.505 2.473 2.549 . 0 0 "[ . 1 . 2]" 1
119 1 12 CYS HA 1 13 TYR H 2.200 . 2.600 2.074 2.034 2.122 . 0 0 "[ . 1 . 2]" 1
120 1 12 CYS HA 1 13 TYR QD 2.910 . 4.020 3.653 3.287 3.936 . 0 0 "[ . 1 . 2]" 1
121 1 12 CYS HB3 1 13 TYR H 2.625 . 3.450 3.339 3.134 3.491 0.041 2 0 "[ . 1 . 2]" 1
122 1 13 TYR H 1 13 TYR HB2 2.960 . 4.120 3.819 3.775 3.878 . 0 0 "[ . 1 . 2]" 1
123 1 13 TYR H 1 13 TYR HB3 2.695 . 3.590 3.259 3.173 3.388 . 0 0 "[ . 1 . 2]" 1
124 1 13 TYR H 1 13 TYR QD 2.715 . 3.630 2.934 2.700 3.215 . 0 0 "[ . 1 . 2]" 1
125 1 13 TYR H 1 14 ARG HA 3.335 . 4.870 4.685 4.410 4.879 0.009 2 0 "[ . 1 . 2]" 1
126 1 13 TYR HA 1 13 TYR QD 2.915 . 4.030 3.766 3.742 3.789 . 0 0 "[ . 1 . 2]" 1
127 1 13 TYR QD 1 14 ARG H 3.240 . 4.680 3.451 3.191 3.790 . 0 0 "[ . 1 . 2]" 1
128 1 13 TYR QD 1 14 ARG HA 2.935 . 4.070 4.000 3.441 4.115 0.045 5 0 "[ . 1 . 2]" 1
129 1 13 TYR QD 1 15 LYS HA 3.265 . 4.730 3.772 3.050 4.361 . 0 0 "[ . 1 . 2]" 1
130 1 13 TYR QD 1 15 LYS HB2 3.650 . 5.500 3.667 2.629 5.074 . 0 0 "[ . 1 . 2]" 1
131 1 13 TYR QD 1 15 LYS QB 3.215 . 4.630 3.483 2.603 4.630 0.000 18 0 "[ . 1 . 2]" 1
132 1 13 TYR QD 1 15 LYS HB3 3.650 . 5.500 4.721 4.144 5.372 . 0 0 "[ . 1 . 2]" 1
133 1 13 TYR QD 1 15 LYS HD2 3.650 . 5.500 4.374 3.804 5.184 . 0 0 "[ . 1 . 2]" 1
134 1 13 TYR QD 1 15 LYS QD 3.245 . 4.690 4.169 3.592 4.714 0.024 15 0 "[ . 1 . 2]" 1
135 1 13 TYR QD 1 15 LYS HD3 3.650 . 5.500 5.310 4.411 5.542 0.042 20 0 "[ . 1 . 2]" 1
136 1 13 TYR QD 1 15 LYS QG 3.570 . 5.340 3.411 2.279 4.419 . 0 0 "[ . 1 . 2]" 1
137 1 13 TYR QE 1 15 LYS HA 3.380 . 4.960 4.512 3.630 4.992 0.032 2 0 "[ . 1 . 2]" 1
138 1 13 TYR QE 1 15 LYS QB 3.290 . 4.780 3.113 2.042 4.228 . 0 0 "[ . 1 . 2]" 1
139 1 13 TYR QE 1 15 LYS QD 3.075 . 4.350 2.444 1.824 3.423 . 0 0 "[ . 1 . 2]" 1
140 1 13 TYR QE 1 15 LYS QG 3.190 . 4.580 2.865 2.066 3.946 . 0 0 "[ . 1 . 2]" 1
141 1 14 ARG H 1 14 ARG HB2 2.800 . 3.800 2.876 2.456 3.804 0.004 4 0 "[ . 1 . 2]" 1
142 1 14 ARG H 1 14 ARG HB3 2.800 . 3.800 3.238 2.310 3.776 . 0 0 "[ . 1 . 2]" 1
143 1 14 ARG QB 1 15 LYS H 2.885 . 3.970 3.284 2.764 3.779 . 0 0 "[ . 1 . 2]" 1
144 1 14 ARG HB2 1 15 LYS H 3.240 . 4.680 3.961 3.074 4.344 . 0 0 "[ . 1 . 2]" 1
145 1 14 ARG HB3 1 15 LYS H 3.240 . 4.680 3.677 2.826 4.303 . 0 0 "[ . 1 . 2]" 1
146 1 15 LYS H 1 15 LYS QB 2.715 . 3.630 2.432 2.250 2.568 . 0 0 "[ . 1 . 2]" 1
147 1 15 LYS H 1 15 LYS QG 2.990 . 4.180 3.528 2.744 4.097 . 0 0 "[ . 1 . 2]" 1
148 1 15 LYS HA 1 15 LYS HD2 3.610 . 5.420 4.517 4.257 4.916 . 0 0 "[ . 1 . 2]" 1
149 1 15 LYS HA 1 15 LYS QD 3.265 . 4.730 4.037 3.904 4.289 . 0 0 "[ . 1 . 2]" 1
150 1 15 LYS HA 1 15 LYS HD3 3.610 . 5.420 4.591 4.218 4.726 . 0 0 "[ . 1 . 2]" 1
151 1 15 LYS HA 1 15 LYS QE 3.215 . 4.630 4.477 3.836 4.730 0.100 4 0 "[ . 1 . 2]" 1
152 1 15 LYS HA 1 15 LYS HG2 2.915 . 4.030 2.830 2.335 3.161 . 0 0 "[ . 1 . 2]" 1
153 1 15 LYS HA 1 15 LYS HG3 2.915 . 4.030 2.767 2.403 3.212 . 0 0 "[ . 1 . 2]" 1
154 1 15 LYS QB 1 15 LYS QE 3.300 . 4.800 3.153 1.912 3.636 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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