NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
468220 |
2a1c   |
6714 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2a1c
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 265
_Distance_constraint_stats_list.Viol_total 162.324
_Distance_constraint_stats_list.Viol_max 0.625
_Distance_constraint_stats_list.Viol_rms 0.0210
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0021
_Distance_constraint_stats_list.Viol_average_violations_only 0.0306
_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 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ARG 0.210 0.207 19 0 "[ . 1 . 2]"
1 4 LEU 0.394 0.049 9 0 "[ . 1 . 2]"
1 5 SER 0.202 0.011 15 0 "[ . 1 . 2]"
1 6 LYS 0.202 0.011 15 0 "[ . 1 . 2]"
1 7 PHE 0.017 0.003 10 0 "[ . 1 . 2]"
1 8 PHE 0.164 0.011 10 0 "[ . 1 . 2]"
1 9 ARG 0.151 0.011 10 0 "[ . 1 . 2]"
1 10 ASP 0.727 0.140 9 0 "[ . 1 . 2]"
1 11 PHE 0.714 0.140 9 0 "[ . 1 . 2]"
1 12 ILE 0.344 0.036 14 0 "[ . 1 . 2]"
1 13 LEU 0.413 0.036 14 0 "[ . 1 . 2]"
1 14 GLN 4.909 0.326 1 0 "[ . 1 . 2]"
1 15 ARG 0.853 0.625 13 1 "[ . 1 + . 2]"
1 16 LYS 0.410 0.052 11 0 "[ . 1 . 2]"
1 17 LYS 0.000 0.000 11 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 GLU HA 1 1 GLU QG . . 3.880 2.314 1.973 3.347 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLU HA 1 2 MET H . . 3.280 2.341 2.202 2.648 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLU QG 1 2 MET H . . 4.660 3.572 1.975 4.527 . 0 0 "[ . 1 . 2]" 1
4 1 2 MET H 1 2 MET QB . . 3.530 2.562 2.083 3.213 . 0 0 "[ . 1 . 2]" 1
5 1 2 MET H 1 2 MET QG . . 4.150 3.535 2.415 4.135 . 0 0 "[ . 1 . 2]" 1
6 1 2 MET H 1 3 ARG H . . 4.470 3.895 1.949 4.460 . 0 0 "[ . 1 . 2]" 1
7 1 2 MET HA 1 2 MET QG . . 3.600 2.290 2.013 3.400 . 0 0 "[ . 1 . 2]" 1
8 1 2 MET HA 1 3 ARG H . . 3.590 2.644 2.202 3.589 . 0 0 "[ . 1 . 2]" 1
9 1 2 MET QB 1 3 ARG H . . 3.780 3.024 1.863 3.777 . 0 0 "[ . 1 . 2]" 1
10 1 2 MET QB 1 4 LEU H . . 5.260 4.093 2.768 5.253 . 0 0 "[ . 1 . 2]" 1
11 1 3 ARG H 1 3 ARG HB2 . . 3.540 2.498 2.106 3.294 . 0 0 "[ . 1 . 2]" 1
12 1 3 ARG H 1 3 ARG HB3 . . 4.050 3.224 2.734 3.788 . 0 0 "[ . 1 . 2]" 1
13 1 3 ARG H 1 3 ARG QG . . 4.780 3.381 2.136 4.223 . 0 0 "[ . 1 . 2]" 1
14 1 3 ARG H 1 4 LEU H . . 4.480 2.713 2.161 4.480 0.000 9 0 "[ . 1 . 2]" 1
15 1 3 ARG HA 1 4 LEU H . . 3.910 3.581 2.355 3.649 . 0 0 "[ . 1 . 2]" 1
16 1 3 ARG HB2 1 3 ARG QD . . 2.520 2.410 2.221 2.727 0.207 19 0 "[ . 1 . 2]" 1
17 1 3 ARG HB2 1 3 ARG HE . . 4.180 3.624 2.701 4.154 . 0 0 "[ . 1 . 2]" 1
18 1 3 ARG HB2 1 4 LEU H . . 4.260 3.030 2.120 4.170 . 0 0 "[ . 1 . 2]" 1
19 1 3 ARG HB3 1 3 ARG QD . . 2.750 2.487 2.279 2.709 . 0 0 "[ . 1 . 2]" 1
20 1 3 ARG HB3 1 3 ARG HE . . 4.380 3.605 2.793 4.378 . 0 0 "[ . 1 . 2]" 1
21 1 3 ARG HB3 1 4 LEU H . . 3.860 2.671 2.197 3.386 . 0 0 "[ . 1 . 2]" 1
22 1 3 ARG HB3 1 4 LEU QD . . 3.080 2.912 2.519 3.061 . 0 0 "[ . 1 . 2]" 1
23 1 3 ARG QG 1 4 LEU H . . 3.970 3.927 3.579 3.971 0.001 16 0 "[ . 1 . 2]" 1
24 1 4 LEU H 1 4 LEU QB . . 3.890 2.270 2.082 3.073 . 0 0 "[ . 1 . 2]" 1
25 1 4 LEU H 1 4 LEU QD . . 4.680 3.106 2.803 3.416 . 0 0 "[ . 1 . 2]" 1
26 1 4 LEU H 1 5 SER H . . 4.300 4.201 3.588 4.301 0.001 12 0 "[ . 1 . 2]" 1
27 1 4 LEU HA 1 4 LEU QD . . 3.100 1.927 1.865 2.870 . 0 0 "[ . 1 . 2]" 1
28 1 4 LEU HA 1 4 LEU HG . . 3.550 3.494 2.082 3.599 0.049 9 0 "[ . 1 . 2]" 1
29 1 4 LEU HA 1 5 SER H . . 5.000 2.193 2.179 2.212 . 0 0 "[ . 1 . 2]" 1
30 1 4 LEU HA 1 7 PHE H . . 3.940 3.884 3.838 3.916 . 0 0 "[ . 1 . 2]" 1
31 1 4 LEU HA 1 7 PHE HB3 . . 4.000 3.559 3.473 3.661 . 0 0 "[ . 1 . 2]" 1
32 1 4 LEU QB 1 5 SER H . . 3.800 3.796 3.756 3.808 0.008 8 0 "[ . 1 . 2]" 1
33 1 4 LEU QB 1 8 PHE QD . . 4.230 2.827 2.339 3.310 . 0 0 "[ . 1 . 2]" 1
34 1 4 LEU QD 1 7 PHE QD . . 4.230 1.903 1.840 1.952 . 0 0 "[ . 1 . 2]" 1
35 1 4 LEU QD 1 7 PHE QE . . 4.770 3.195 2.129 3.485 . 0 0 "[ . 1 . 2]" 1
36 1 4 LEU QD 1 8 PHE QB . . 3.780 1.984 1.864 2.194 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU QD 1 8 PHE QD . . 3.770 2.743 1.890 3.044 . 0 0 "[ . 1 . 2]" 1
38 1 4 LEU HG 1 7 PHE QE . . 5.190 4.845 4.145 5.143 . 0 0 "[ . 1 . 2]" 1
39 1 4 LEU HG 1 8 PHE QD . . 4.450 2.882 2.772 4.450 0.000 11 0 "[ . 1 . 2]" 1
40 1 5 SER H 1 5 SER QB . . 3.470 2.920 2.635 3.347 . 0 0 "[ . 1 . 2]" 1
41 1 5 SER H 1 6 LYS H . . 4.300 2.120 2.021 2.206 . 0 0 "[ . 1 . 2]" 1
42 1 5 SER H 1 6 LYS QB . . 3.860 3.865 3.861 3.871 0.011 15 0 "[ . 1 . 2]" 1
43 1 5 SER HA 1 6 LYS H . . 4.270 3.640 3.631 3.646 . 0 0 "[ . 1 . 2]" 1
44 1 5 SER HA 1 8 PHE QB . . 3.740 2.362 2.285 2.447 . 0 0 "[ . 1 . 2]" 1
45 1 5 SER QB 1 8 PHE QB . . 4.020 4.023 4.010 4.028 0.008 15 0 "[ . 1 . 2]" 1
46 1 6 LYS H 1 6 LYS QB . . 3.390 2.152 2.037 2.208 . 0 0 "[ . 1 . 2]" 1
47 1 6 LYS H 1 6 LYS QD . . 4.540 4.235 4.164 4.522 . 0 0 "[ . 1 . 2]" 1
48 1 6 LYS H 1 7 PHE H . . 4.090 2.551 2.459 2.610 . 0 0 "[ . 1 . 2]" 1
49 1 6 LYS HA 1 6 LYS QD . . 3.670 2.387 2.107 2.582 . 0 0 "[ . 1 . 2]" 1
50 1 6 LYS HA 1 6 LYS QE . . 4.660 4.213 3.457 4.475 . 0 0 "[ . 1 . 2]" 1
51 1 6 LYS HA 1 6 LYS QG . . 3.720 2.441 2.260 3.226 . 0 0 "[ . 1 . 2]" 1
52 1 6 LYS HA 1 7 PHE H . . 4.140 3.611 3.610 3.612 . 0 0 "[ . 1 . 2]" 1
53 1 6 LYS HA 1 9 ARG H . . 4.310 3.854 3.654 3.982 . 0 0 "[ . 1 . 2]" 1
54 1 6 LYS HA 1 9 ARG HB2 . . 3.690 3.684 3.542 3.699 0.009 13 0 "[ . 1 . 2]" 1
55 1 6 LYS QB 1 7 PHE H . . 3.640 2.647 2.620 2.825 . 0 0 "[ . 1 . 2]" 1
56 1 6 LYS QD 1 10 ASP HA . . 4.250 4.246 4.199 4.257 0.007 16 0 "[ . 1 . 2]" 1
57 1 6 LYS QE 1 7 PHE HA . . 5.000 4.435 2.643 5.001 0.001 4 0 "[ . 1 . 2]" 1
58 1 7 PHE H 1 7 PHE HB2 . . 3.580 2.628 2.551 2.788 . 0 0 "[ . 1 . 2]" 1
59 1 7 PHE H 1 7 PHE HB3 . . 3.670 2.154 2.033 2.205 . 0 0 "[ . 1 . 2]" 1
60 1 7 PHE H 1 7 PHE QD . . 5.430 3.969 3.817 4.020 . 0 0 "[ . 1 . 2]" 1
61 1 7 PHE H 1 8 PHE H . . 4.270 2.424 2.384 2.474 . 0 0 "[ . 1 . 2]" 1
62 1 7 PHE HA 1 7 PHE QD . . 3.710 3.288 3.160 3.310 . 0 0 "[ . 1 . 2]" 1
63 1 7 PHE HA 1 10 ASP H . . 6.000 3.223 3.035 3.332 . 0 0 "[ . 1 . 2]" 1
64 1 7 PHE HA 1 10 ASP HB2 . . 5.000 2.332 1.994 3.028 . 0 0 "[ . 1 . 2]" 1
65 1 7 PHE HA 1 10 ASP HB3 . . 5.000 2.637 1.999 3.415 . 0 0 "[ . 1 . 2]" 1
66 1 7 PHE HB2 1 7 PHE QE . . 5.000 4.430 4.428 4.454 . 0 0 "[ . 1 . 2]" 1
67 1 7 PHE HB3 1 7 PHE QE . . 4.700 4.498 4.462 4.501 . 0 0 "[ . 1 . 2]" 1
68 1 7 PHE HB3 1 8 PHE H . . 4.070 2.833 2.583 3.010 . 0 0 "[ . 1 . 2]" 1
69 1 7 PHE QD 1 8 PHE H . . 6.000 3.147 3.017 3.246 . 0 0 "[ . 1 . 2]" 1
70 1 7 PHE QD 1 8 PHE HA . . 4.130 2.560 2.450 3.062 . 0 0 "[ . 1 . 2]" 1
71 1 7 PHE QE 1 8 PHE HA . . 3.970 3.969 3.947 3.973 0.003 10 0 "[ . 1 . 2]" 1
72 1 8 PHE H 1 8 PHE QB . . 3.170 2.077 2.051 2.097 . 0 0 "[ . 1 . 2]" 1
73 1 8 PHE H 1 8 PHE QD . . 4.420 4.037 3.993 4.067 . 0 0 "[ . 1 . 2]" 1
74 1 8 PHE HA 1 8 PHE QD . . 3.610 2.779 2.634 3.101 . 0 0 "[ . 1 . 2]" 1
75 1 8 PHE HA 1 9 ARG H . . 4.750 3.627 3.604 3.630 . 0 0 "[ . 1 . 2]" 1
76 1 8 PHE HA 1 11 PHE HB3 . . 3.820 3.772 3.215 3.825 0.005 10 0 "[ . 1 . 2]" 1
77 1 8 PHE HA 1 12 ILE H . . 5.000 3.917 3.791 4.476 . 0 0 "[ . 1 . 2]" 1
78 1 8 PHE QB 1 9 ARG H . . 3.430 2.288 2.264 2.474 . 0 0 "[ . 1 . 2]" 1
79 1 8 PHE QB 1 9 ARG HA . . 4.500 3.963 3.907 4.051 . 0 0 "[ . 1 . 2]" 1
80 1 8 PHE QB 1 9 ARG HE . . 3.630 3.423 2.849 3.636 0.006 10 0 "[ . 1 . 2]" 1
81 1 8 PHE QD 1 9 ARG H . . 5.500 3.543 3.250 3.691 . 0 0 "[ . 1 . 2]" 1
82 1 8 PHE QD 1 9 ARG HA . . 5.490 3.521 3.162 3.696 . 0 0 "[ . 1 . 2]" 1
83 1 8 PHE QD 1 9 ARG HB2 . . 4.260 4.263 4.259 4.271 0.011 10 0 "[ . 1 . 2]" 1
84 1 8 PHE QD 1 12 ILE MD . . 5.000 3.582 2.661 4.205 . 0 0 "[ . 1 . 2]" 1
85 1 8 PHE QD 1 12 ILE QG . . 5.110 2.852 2.447 4.565 . 0 0 "[ . 1 . 2]" 1
86 1 8 PHE QD 1 12 ILE MG . . 3.780 3.545 3.364 3.732 . 0 0 "[ . 1 . 2]" 1
87 1 9 ARG H 1 9 ARG HB2 . . 3.260 2.074 2.051 2.190 . 0 0 "[ . 1 . 2]" 1
88 1 9 ARG H 1 9 ARG QG . . 3.880 3.648 3.041 3.875 . 0 0 "[ . 1 . 2]" 1
89 1 9 ARG HA 1 9 ARG QG . . 3.530 2.113 1.976 2.482 . 0 0 "[ . 1 . 2]" 1
90 1 9 ARG HA 1 12 ILE H . . 6.000 3.009 2.680 3.071 . 0 0 "[ . 1 . 2]" 1
91 1 9 ARG HA 1 12 ILE HB . . 3.150 2.001 1.988 2.114 . 0 0 "[ . 1 . 2]" 1
92 1 9 ARG HA 1 12 ILE MD . . 5.000 4.512 3.324 4.834 . 0 0 "[ . 1 . 2]" 1
93 1 9 ARG HA 1 12 ILE MG . . 6.000 3.156 2.041 3.347 . 0 0 "[ . 1 . 2]" 1
94 1 9 ARG HA 1 13 LEU MD1 . . 6.000 5.302 5.213 5.858 . 0 0 "[ . 1 . 2]" 1
95 1 9 ARG HA 1 13 LEU MD2 . . 6.000 4.068 4.022 4.279 . 0 0 "[ . 1 . 2]" 1
96 1 9 ARG HB2 1 9 ARG HE . . 4.330 3.248 2.384 3.995 . 0 0 "[ . 1 . 2]" 1
97 1 9 ARG HB2 1 13 LEU MD1 . . 6.000 5.925 5.815 6.007 0.007 16 0 "[ . 1 . 2]" 1
98 1 9 ARG HB3 1 9 ARG QD . . 3.390 3.075 2.630 3.395 0.005 10 0 "[ . 1 . 2]" 1
99 1 9 ARG HE 1 9 ARG QG . . 3.840 2.721 2.075 3.172 . 0 0 "[ . 1 . 2]" 1
100 1 10 ASP H 1 10 ASP HB2 . . 3.870 2.341 2.015 2.686 . 0 0 "[ . 1 . 2]" 1
101 1 10 ASP H 1 10 ASP HB3 . . 3.990 2.755 2.249 3.456 . 0 0 "[ . 1 . 2]" 1
102 1 10 ASP H 1 11 PHE H . . 4.160 2.585 2.405 2.649 . 0 0 "[ . 1 . 2]" 1
103 1 10 ASP HA 1 11 PHE H . . 4.280 3.466 3.463 3.470 . 0 0 "[ . 1 . 2]" 1
104 1 10 ASP HA 1 13 LEU MD1 . . 6.000 3.426 3.079 3.588 . 0 0 "[ . 1 . 2]" 1
105 1 10 ASP HB2 1 11 PHE H . . 4.180 3.918 3.281 4.320 0.140 9 0 "[ . 1 . 2]" 1
106 1 10 ASP HB3 1 11 PHE H . . 4.950 3.367 3.171 3.841 . 0 0 "[ . 1 . 2]" 1
107 1 11 PHE H 1 11 PHE HB2 . . 3.810 3.243 3.131 3.287 . 0 0 "[ . 1 . 2]" 1
108 1 11 PHE H 1 11 PHE HB3 . . 3.680 2.344 2.227 2.379 . 0 0 "[ . 1 . 2]" 1
109 1 11 PHE H 1 11 PHE QD . . 5.000 3.884 3.712 4.050 . 0 0 "[ . 1 . 2]" 1
110 1 11 PHE H 1 12 ILE H . . 3.920 1.927 1.898 1.946 . 0 0 "[ . 1 . 2]" 1
111 1 11 PHE H 1 12 ILE HB . . 4.190 3.702 3.588 3.810 . 0 0 "[ . 1 . 2]" 1
112 1 11 PHE HA 1 11 PHE QD . . 3.660 2.934 2.601 3.333 . 0 0 "[ . 1 . 2]" 1
113 1 11 PHE HA 1 12 ILE H . . 4.380 3.607 3.478 3.617 . 0 0 "[ . 1 . 2]" 1
114 1 11 PHE HA 1 13 LEU MD1 . . 6.000 4.838 4.749 5.436 . 0 0 "[ . 1 . 2]" 1
115 1 11 PHE HA 1 13 LEU MD2 . . 6.000 2.450 2.317 2.977 . 0 0 "[ . 1 . 2]" 1
116 1 11 PHE HB2 1 12 ILE H . . 4.310 3.994 3.930 4.310 . 0 0 "[ . 1 . 2]" 1
117 1 11 PHE HB3 1 11 PHE QD . . 3.450 2.354 2.276 2.550 . 0 0 "[ . 1 . 2]" 1
118 1 11 PHE HB3 1 11 PHE QE . . 5.000 4.445 4.424 4.497 . 0 0 "[ . 1 . 2]" 1
119 1 11 PHE HB3 1 12 ILE H . . 3.700 2.626 2.537 3.162 . 0 0 "[ . 1 . 2]" 1
120 1 11 PHE QD 1 12 ILE HA . . 5.500 3.167 2.300 4.102 . 0 0 "[ . 1 . 2]" 1
121 1 11 PHE QD 1 12 ILE HB . . 5.500 4.445 3.530 4.995 . 0 0 "[ . 1 . 2]" 1
122 1 11 PHE QD 1 12 ILE MD . . 4.040 3.066 1.952 3.813 . 0 0 "[ . 1 . 2]" 1
123 1 11 PHE QD 1 12 ILE QG . . 4.350 2.703 2.129 3.886 . 0 0 "[ . 1 . 2]" 1
124 1 12 ILE H 1 12 ILE HB . . 3.410 2.246 2.019 2.326 . 0 0 "[ . 1 . 2]" 1
125 1 12 ILE H 1 12 ILE MD . . 4.810 3.440 1.918 4.082 . 0 0 "[ . 1 . 2]" 1
126 1 12 ILE H 1 12 ILE QG . . 3.790 2.537 2.201 3.794 0.004 14 0 "[ . 1 . 2]" 1
127 1 12 ILE H 1 12 ILE MG . . 3.950 3.612 2.890 3.686 . 0 0 "[ . 1 . 2]" 1
128 1 12 ILE H 1 13 LEU H . . 3.530 2.808 2.361 2.877 . 0 0 "[ . 1 . 2]" 1
129 1 12 ILE HA 1 12 ILE MD . . 4.500 2.329 1.969 3.037 . 0 0 "[ . 1 . 2]" 1
130 1 12 ILE HA 1 12 ILE QG . . 3.810 2.466 1.983 2.754 . 0 0 "[ . 1 . 2]" 1
131 1 12 ILE HA 1 12 ILE MG . . 3.240 2.601 2.498 3.116 . 0 0 "[ . 1 . 2]" 1
132 1 12 ILE HA 1 13 LEU H . . 3.980 3.595 3.581 3.616 . 0 0 "[ . 1 . 2]" 1
133 1 12 ILE HA 1 13 LEU MD2 . . 4.240 4.255 4.241 4.276 0.036 14 0 "[ . 1 . 2]" 1
134 1 12 ILE HB 1 12 ILE MD . . 3.720 2.985 1.955 3.207 . 0 0 "[ . 1 . 2]" 1
135 1 12 ILE HB 1 13 LEU H . . 3.450 2.908 2.822 3.481 0.031 14 0 "[ . 1 . 2]" 1
136 1 12 ILE HB 1 13 LEU MD2 . . 4.560 4.332 4.290 4.534 . 0 0 "[ . 1 . 2]" 1
137 1 12 ILE QG 1 12 ILE MG . . 2.630 2.389 2.085 2.517 . 0 0 "[ . 1 . 2]" 1
138 1 12 ILE MG 1 13 LEU H . . 4.500 3.138 1.921 3.414 . 0 0 "[ . 1 . 2]" 1
139 1 12 ILE MG 1 13 LEU HA . . 5.500 3.235 2.847 3.494 . 0 0 "[ . 1 . 2]" 1
140 1 13 LEU H 1 13 LEU HB2 . . 3.560 3.454 3.447 3.469 . 0 0 "[ . 1 . 2]" 1
141 1 13 LEU H 1 13 LEU HB3 . . 3.360 2.159 2.148 2.190 . 0 0 "[ . 1 . 2]" 1
142 1 13 LEU H 1 13 LEU MD1 . . 4.030 3.918 3.892 3.980 . 0 0 "[ . 1 . 2]" 1
143 1 13 LEU H 1 13 LEU MD2 . . 3.740 1.972 1.912 1.994 . 0 0 "[ . 1 . 2]" 1
144 1 13 LEU H 1 13 LEU HG . . 4.620 3.798 3.686 3.835 . 0 0 "[ . 1 . 2]" 1
145 1 13 LEU H 1 14 GLN H . . 3.780 2.786 2.780 2.852 . 0 0 "[ . 1 . 2]" 1
146 1 13 LEU HA 1 13 LEU MD2 . . 4.080 3.512 3.492 3.571 . 0 0 "[ . 1 . 2]" 1
147 1 13 LEU HA 1 13 LEU HG . . 3.680 3.624 3.618 3.644 . 0 0 "[ . 1 . 2]" 1
148 1 13 LEU HA 1 14 GLN H . . 3.820 3.536 3.520 3.602 . 0 0 "[ . 1 . 2]" 1
149 1 13 LEU HB2 1 13 LEU MD1 . . 2.900 2.255 2.158 2.349 . 0 0 "[ . 1 . 2]" 1
150 1 13 LEU HB2 1 13 LEU MD2 . . 3.220 3.215 3.207 3.216 . 0 0 "[ . 1 . 2]" 1
151 1 13 LEU HB2 1 14 GLN H . . 4.360 4.270 4.039 4.314 . 0 0 "[ . 1 . 2]" 1
152 1 13 LEU HB3 1 13 LEU MD1 . . 2.680 2.471 2.390 2.563 . 0 0 "[ . 1 . 2]" 1
153 1 13 LEU HB3 1 14 GLN H . . 3.940 3.935 3.791 3.959 0.019 16 0 "[ . 1 . 2]" 1
154 1 13 LEU MD2 1 14 GLN H . . 6.000 1.917 1.894 1.925 . 0 0 "[ . 1 . 2]" 1
155 1 13 LEU HG 1 14 GLN H . . 3.950 3.055 2.470 3.186 . 0 0 "[ . 1 . 2]" 1
156 1 14 GLN H 1 14 GLN HB2 . . 3.900 2.469 2.096 3.604 . 0 0 "[ . 1 . 2]" 1
157 1 14 GLN H 1 14 GLN HB3 . . 3.580 3.334 2.383 3.898 0.318 17 0 "[ . 1 . 2]" 1
158 1 14 GLN H 1 14 GLN HG2 . . 4.220 3.875 1.949 4.546 0.326 1 0 "[ . 1 . 2]" 1
159 1 14 GLN H 1 14 GLN HG3 . . 4.570 3.836 2.614 4.482 . 0 0 "[ . 1 . 2]" 1
160 1 14 GLN HA 1 14 GLN HG2 . . 3.930 2.514 2.000 3.806 . 0 0 "[ . 1 . 2]" 1
161 1 14 GLN HA 1 14 GLN HG3 . . 3.780 2.988 2.000 3.700 . 0 0 "[ . 1 . 2]" 1
162 1 14 GLN HA 1 15 ARG H . . 3.570 2.325 2.202 2.671 . 0 0 "[ . 1 . 2]" 1
163 1 14 GLN HB2 1 15 ARG H . . 4.720 4.293 3.143 4.719 . 0 0 "[ . 1 . 2]" 1
164 1 14 GLN HB3 1 14 GLN HG3 . . 2.840 2.889 2.451 3.056 0.216 8 0 "[ . 1 . 2]" 1
165 1 14 GLN HB3 1 15 ARG H . . 4.270 3.553 2.686 4.352 0.082 19 0 "[ . 1 . 2]" 1
166 1 14 GLN HE22 1 14 GLN HG2 . . 4.240 3.797 3.456 4.150 . 0 0 "[ . 1 . 2]" 1
167 1 15 ARG H 1 15 ARG HB3 . . 3.760 3.482 3.279 3.549 . 0 0 "[ . 1 . 2]" 1
168 1 15 ARG H 1 15 ARG HG2 . . 4.000 3.008 2.306 3.968 . 0 0 "[ . 1 . 2]" 1
169 1 15 ARG H 1 15 ARG HG3 . . 3.880 3.373 2.814 3.876 . 0 0 "[ . 1 . 2]" 1
170 1 15 ARG H 1 16 LYS H . . 3.870 2.711 2.466 2.902 . 0 0 "[ . 1 . 2]" 1
171 1 15 ARG H 1 16 LYS QE . . 3.800 3.533 3.182 3.786 . 0 0 "[ . 1 . 2]" 1
172 1 15 ARG HA 1 15 ARG HB3 . . 3.040 2.681 2.552 2.861 . 0 0 "[ . 1 . 2]" 1
173 1 15 ARG HA 1 15 ARG QD . . 3.710 3.156 2.139 3.697 . 0 0 "[ . 1 . 2]" 1
174 1 15 ARG HA 1 15 ARG HE . . 4.270 3.144 1.968 4.261 . 0 0 "[ . 1 . 2]" 1
175 1 15 ARG HA 1 15 ARG HG2 . . 3.990 2.513 2.071 3.607 . 0 0 "[ . 1 . 2]" 1
176 1 15 ARG HA 1 15 ARG HG3 . . 4.020 3.373 2.234 3.735 . 0 0 "[ . 1 . 2]" 1
177 1 15 ARG HB2 1 15 ARG QD . . 3.670 3.120 2.163 3.524 . 0 0 "[ . 1 . 2]" 1
178 1 15 ARG HB2 1 16 LYS H . . 3.630 2.663 2.382 3.306 . 0 0 "[ . 1 . 2]" 1
179 1 15 ARG HB2 1 16 LYS QE . . 3.740 2.807 2.143 3.540 . 0 0 "[ . 1 . 2]" 1
180 1 15 ARG HB3 1 15 ARG QD . . 3.510 2.373 1.985 3.556 0.046 20 0 "[ . 1 . 2]" 1
181 1 15 ARG HB3 1 15 ARG HE . . 3.950 3.305 2.284 4.575 0.625 13 1 "[ . 1 + . 2]" 1
182 1 15 ARG HE 1 15 ARG HG2 . . 4.140 2.856 2.119 4.016 . 0 0 "[ . 1 . 2]" 1
183 1 15 ARG HE 1 15 ARG HG3 . . 4.050 3.514 2.416 4.087 0.037 4 0 "[ . 1 . 2]" 1
184 1 16 LYS H 1 16 LYS HA . . 2.670 2.678 2.675 2.679 0.009 19 0 "[ . 1 . 2]" 1
185 1 16 LYS H 1 16 LYS QB . . 3.130 2.339 2.126 2.594 . 0 0 "[ . 1 . 2]" 1
186 1 16 LYS H 1 16 LYS QD . . 3.270 2.554 1.948 3.322 0.052 11 0 "[ . 1 . 2]" 1
187 1 16 LYS H 1 16 LYS QG . . 5.000 2.827 1.914 3.524 . 0 0 "[ . 1 . 2]" 1
188 1 16 LYS HA 1 16 LYS QD . . 3.070 2.338 1.966 3.071 0.001 5 0 "[ . 1 . 2]" 1
189 1 16 LYS HA 1 16 LYS QG . . 3.450 2.548 2.152 3.066 . 0 0 "[ . 1 . 2]" 1
190 1 17 LYS H 1 17 LYS QD . . 4.080 3.808 2.773 4.080 0.000 11 0 "[ . 1 . 2]" 1
191 1 17 LYS H 1 17 LYS QG . . 4.980 3.319 2.327 4.348 . 0 0 "[ . 1 . 2]" 1
192 1 17 LYS HA 1 17 LYS QD . . 3.050 2.508 1.983 3.049 . 0 0 "[ . 1 . 2]" 1
193 1 17 LYS HA 1 17 LYS QG . . 3.430 2.356 2.033 2.639 . 0 0 "[ . 1 . 2]" 1
194 1 17 LYS QB 1 17 LYS QD . . 2.400 2.196 2.038 2.394 . 0 0 "[ . 1 . 2]" 1
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