NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
640257 |
6rrl   |
34401 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6rrl
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 200
_Distance_constraint_stats_list.Viol_count 868
_Distance_constraint_stats_list.Viol_total 4315.966
_Distance_constraint_stats_list.Viol_max 0.704
_Distance_constraint_stats_list.Viol_rms 0.1397
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0539
_Distance_constraint_stats_list.Viol_average_violations_only 0.2486
_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 PHE 18.801 0.502 14 3 "[ . 1 +. - *]"
1 2 ARG 11.344 0.495 9 0 "[ . 1 . 2]"
1 3 ILE 115.688 0.702 12 20 [***********+****-***]
1 4 MET 38.628 0.704 15 14 "[ **** *-*1 ***+** *2]"
1 5 ARG 3.678 0.225 12 0 "[ . 1 . 2]"
1 6 ILE 28.565 0.504 11 7 "[ *.* 1+ *-* *]"
1 7 LEU 47.060 0.702 12 18 "[****-****1*+ *******]"
1 8 ARG 50.844 0.704 15 20 [*******-******+*****]
1 9 VAL 19.360 0.504 11 7 "[ *.* 1+ *-* *]"
1 10 LEU 18.685 0.402 15 0 "[ . 1 . 2]"
1 11 LYS 27.466 0.505 19 19 "[* *********-******+*]"
1 12 LEU 5.856 0.434 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 1 PHE C 1 3 ILE H . . 2.600 2.634 2.599 2.667 0.067 14 0 "[ . 1 . 2]" 1
2 1 1 PHE HA 1 1 PHE QD . . 3.820 3.102 3.077 3.127 . 0 0 "[ . 1 . 2]" 1
3 1 1 PHE HA 1 1 PHE QE . . 5.500 4.613 4.565 4.655 . 0 0 "[ . 1 . 2]" 1
4 1 1 PHE QB 1 2 ARG H . . 5.050 3.588 3.498 3.697 . 0 0 "[ . 1 . 2]" 1
5 1 1 PHE QB 1 3 ILE MG . . 4.800 4.830 4.768 4.902 0.102 15 0 "[ . 1 . 2]" 1
6 1 1 PHE QD 1 3 ILE HA . . 4.030 2.761 2.597 2.875 . 0 0 "[ . 1 . 2]" 1
7 1 1 PHE QD 1 3 ILE HB . . 4.230 4.285 4.270 4.297 0.067 12 0 "[ . 1 . 2]" 1
8 1 1 PHE QD 1 3 ILE MD . . 3.630 2.975 2.912 3.009 . 0 0 "[ . 1 . 2]" 1
9 1 1 PHE QD 1 3 ILE HG12 . . 4.700 3.702 3.681 3.715 . 0 0 "[ . 1 . 2]" 1
10 1 1 PHE QD 1 6 ILE MD . . 4.260 3.757 3.587 4.300 0.040 15 0 "[ . 1 . 2]" 1
11 1 1 PHE QD 1 6 ILE HG13 . . 4.440 4.454 4.151 4.487 0.047 10 0 "[ . 1 . 2]" 1
12 1 1 PHE QE 1 3 ILE MD . . 4.710 4.736 4.691 4.773 0.063 15 0 "[ . 1 . 2]" 1
13 1 1 PHE QE 1 6 ILE MD . . 5.230 1.942 1.879 2.808 . 0 0 "[ . 1 . 2]" 1
14 1 1 PHE O 1 3 ILE H . . 1.700 2.116 1.983 2.202 0.502 14 3 "[ . 1 +. - *]" 1
15 1 1 PHE O 1 3 ILE N . . 2.600 2.944 2.803 3.035 0.435 4 0 "[ . 1 . 2]" 1
16 1 2 ARG H 1 2 ARG QD . . 5.500 3.734 2.839 4.074 . 0 0 "[ . 1 . 2]" 1
17 1 2 ARG H 1 2 ARG HE . . 5.500 4.487 2.240 5.510 0.010 16 0 "[ . 1 . 2]" 1
18 1 2 ARG H 1 2 ARG HG2 . . 5.080 2.201 1.919 2.873 . 0 0 "[ . 1 . 2]" 1
19 1 2 ARG H 1 2 ARG HG3 . . 4.760 2.753 1.934 3.516 . 0 0 "[ . 1 . 2]" 1
20 1 2 ARG H 1 3 ILE H . . 4.800 3.675 3.584 3.770 . 0 0 "[ . 1 . 2]" 1
21 1 2 ARG HA 1 2 ARG QD . . 4.730 4.352 4.108 4.509 . 0 0 "[ . 1 . 2]" 1
22 1 2 ARG HA 1 2 ARG HE . . 5.500 4.751 3.854 5.523 0.023 16 0 "[ . 1 . 2]" 1
23 1 2 ARG HA 1 2 ARG HG2 . . 4.100 3.611 2.820 3.885 . 0 0 "[ . 1 . 2]" 1
24 1 2 ARG HA 1 3 ILE H . . 3.250 2.487 2.446 2.529 . 0 0 "[ . 1 . 2]" 1
25 1 2 ARG HB2 1 2 ARG HE . . 3.770 3.206 2.625 3.712 . 0 0 "[ . 1 . 2]" 1
26 1 2 ARG HB2 1 2 ARG HG3 . . 2.610 2.463 2.232 2.642 0.032 2 0 "[ . 1 . 2]" 1
27 1 2 ARG HB2 1 3 ILE H . . 4.900 4.304 4.266 4.348 . 0 0 "[ . 1 . 2]" 1
28 1 2 ARG HB2 1 5 ARG HA . . 4.710 4.646 4.537 4.846 0.136 12 0 "[ . 1 . 2]" 1
29 1 2 ARG HB3 1 2 ARG HE . . 4.440 2.976 1.956 4.371 . 0 0 "[ . 1 . 2]" 1
30 1 2 ARG HB3 1 3 ILE H . . 4.150 4.599 4.411 4.645 0.495 9 0 "[ . 1 . 2]" 1
31 1 2 ARG HG2 1 3 ILE H . . 5.070 4.973 4.383 5.279 0.209 14 0 "[ . 1 . 2]" 1
32 1 2 ARG HG3 1 3 ILE H . . 5.300 4.732 4.357 5.131 . 0 0 "[ . 1 . 2]" 1
33 1 3 ILE C 1 6 ILE H . . 2.600 2.724 2.636 2.831 0.231 8 0 "[ . 1 . 2]" 1
34 1 3 ILE C 1 7 LEU H . . 2.600 3.222 2.963 3.302 0.702 12 18 "[*********1*+ ******-]" 1
35 1 3 ILE H 1 3 ILE HB . . 3.470 2.611 2.566 2.716 . 0 0 "[ . 1 . 2]" 1
36 1 3 ILE H 1 3 ILE MD . . 2.960 1.991 1.906 2.322 . 0 0 "[ . 1 . 2]" 1
37 1 3 ILE H 1 3 ILE HG12 . . 4.180 3.739 3.613 3.797 . 0 0 "[ . 1 . 2]" 1
38 1 3 ILE H 1 3 ILE HG13 . . 4.300 2.517 2.360 2.581 . 0 0 "[ . 1 . 2]" 1
39 1 3 ILE H 1 3 ILE MG . . 3.150 3.766 3.756 3.769 0.619 20 20 [**************-****+] 1
40 1 3 ILE HA 1 3 ILE MD . . 3.010 3.615 3.562 3.681 0.671 5 20 [****+-**************] 1
41 1 3 ILE HA 1 3 ILE MG . . 3.300 2.356 2.245 2.390 . 0 0 "[ . 1 . 2]" 1
42 1 3 ILE HA 1 5 ARG H . . 4.780 4.172 4.087 4.279 . 0 0 "[ . 1 . 2]" 1
43 1 3 ILE HA 1 6 ILE H . . 4.760 3.446 3.384 3.522 . 0 0 "[ . 1 . 2]" 1
44 1 3 ILE HA 1 6 ILE MD . . 4.290 2.946 2.697 3.967 . 0 0 "[ . 1 . 2]" 1
45 1 3 ILE HB 1 3 ILE MD . . 2.480 2.161 1.999 2.224 . 0 0 "[ . 1 . 2]" 1
46 1 3 ILE HB 1 4 MET H . . 3.950 2.360 2.237 2.442 . 0 0 "[ . 1 . 2]" 1
47 1 3 ILE MD 1 3 ILE MG . . 2.400 3.003 2.918 3.072 0.672 18 20 [*-***************+**] 1
48 1 3 ILE MD 1 4 MET H . . 3.100 3.463 3.349 3.614 0.514 2 1 "[ + . 1 . 2]" 1
49 1 3 ILE MD 1 4 MET HG3 . . 4.630 4.637 4.604 4.681 0.051 20 0 "[ . 1 . 2]" 1
50 1 3 ILE HG12 1 3 ILE MG . . 2.550 2.100 1.948 2.175 . 0 0 "[ . 1 . 2]" 1
51 1 3 ILE HG12 1 4 MET H . . 4.970 4.962 4.902 4.995 0.025 15 0 "[ . 1 . 2]" 1
52 1 3 ILE HG13 1 3 ILE MG . . 3.080 2.819 2.754 2.881 . 0 0 "[ . 1 . 2]" 1
53 1 3 ILE HG13 1 4 MET H . . 5.270 4.472 4.422 4.521 . 0 0 "[ . 1 . 2]" 1
54 1 3 ILE MG 1 4 MET H . . 3.340 3.363 3.184 3.497 0.157 12 0 "[ . 1 . 2]" 1
55 1 3 ILE MG 1 4 MET HG2 . . 4.270 3.861 3.663 4.010 . 0 0 "[ . 1 . 2]" 1
56 1 3 ILE MG 1 5 ARG H . . 4.680 4.809 4.751 4.905 0.225 12 0 "[ . 1 . 2]" 1
57 1 3 ILE O 1 6 ILE H . . 1.700 1.982 1.894 2.094 0.394 8 0 "[ . 1 . 2]" 1
58 1 3 ILE O 1 6 ILE N . . 2.600 2.747 2.696 2.850 0.250 12 0 "[ . 1 . 2]" 1
59 1 3 ILE O 1 7 LEU H . . 1.700 2.070 1.798 2.155 0.455 12 0 "[ . 1 . 2]" 1
60 1 3 ILE O 1 7 LEU N . . 2.600 3.017 2.743 3.112 0.512 12 2 "[ - 1 + . 2]" 1
61 1 4 MET C 1 8 ARG H . . 2.600 3.204 2.927 3.304 0.704 15 14 "[ **** ***1 ***+-* *2]" 1
62 1 4 MET H 1 4 MET QB . . 3.690 2.628 2.594 2.654 . 0 0 "[ . 1 . 2]" 1
63 1 4 MET H 1 4 MET ME . . 3.880 3.879 3.794 3.916 0.036 20 0 "[ . 1 . 2]" 1
64 1 4 MET H 1 4 MET HG2 . . 4.000 2.135 2.085 2.149 . 0 0 "[ . 1 . 2]" 1
65 1 4 MET H 1 4 MET HG3 . . 4.470 2.657 2.558 2.771 . 0 0 "[ . 1 . 2]" 1
66 1 4 MET H 1 5 ARG H . . 3.930 2.803 2.764 2.848 . 0 0 "[ . 1 . 2]" 1
67 1 4 MET H 1 6 ILE H . . 5.460 4.273 4.153 4.416 . 0 0 "[ . 1 . 2]" 1
68 1 4 MET HA 1 4 MET ME . . 3.380 2.272 2.068 2.440 . 0 0 "[ . 1 . 2]" 1
69 1 4 MET HA 1 6 ILE H . . 4.880 4.089 3.935 4.333 . 0 0 "[ . 1 . 2]" 1
70 1 4 MET HA 1 7 LEU H . . 4.120 3.272 3.115 3.463 . 0 0 "[ . 1 . 2]" 1
71 1 4 MET HA 1 7 LEU HB2 . . 3.990 2.710 2.081 3.018 . 0 0 "[ . 1 . 2]" 1
72 1 4 MET HA 1 7 LEU MD1 . . 3.540 2.714 2.375 3.171 . 0 0 "[ . 1 . 2]" 1
73 1 4 MET QB 1 4 MET ME . . 2.400 2.330 2.170 2.373 . 0 0 "[ . 1 . 2]" 1
74 1 4 MET QB 1 5 ARG H . . 4.290 2.643 2.551 2.690 . 0 0 "[ . 1 . 2]" 1
75 1 4 MET ME 1 4 MET HG2 . . 3.680 2.386 2.332 2.483 . 0 0 "[ . 1 . 2]" 1
76 1 4 MET ME 1 4 MET HG3 . . 3.240 3.369 3.364 3.384 0.144 5 0 "[ . 1 . 2]" 1
77 1 4 MET HG2 1 5 ARG H . . 5.500 4.393 4.368 4.413 . 0 0 "[ . 1 . 2]" 1
78 1 4 MET HG3 1 5 ARG H . . 5.500 4.336 4.193 4.442 . 0 0 "[ . 1 . 2]" 1
79 1 4 MET O 1 8 ARG H . . 1.700 2.069 1.790 2.203 0.503 13 6 "[ ** . *-*1 + . 2]" 1
80 1 4 MET O 1 8 ARG N . . 2.600 2.994 2.748 3.116 0.516 15 1 "[ . 1 + 2]" 1
81 1 5 ARG H 1 5 ARG QB . . 3.340 2.190 2.040 2.487 . 0 0 "[ . 1 . 2]" 1
82 1 5 ARG H 1 5 ARG HD2 . . 5.500 3.933 1.951 5.561 0.061 18 0 "[ . 1 . 2]" 1
83 1 5 ARG H 1 5 ARG HD3 . . 5.370 4.174 1.949 5.317 . 0 0 "[ . 1 . 2]" 1
84 1 5 ARG H 1 5 ARG HE . . 5.500 4.517 1.937 5.546 0.046 2 0 "[ . 1 . 2]" 1
85 1 5 ARG H 1 5 ARG HG2 . . 4.260 3.597 2.157 4.394 0.134 20 0 "[ . 1 . 2]" 1
86 1 5 ARG H 1 5 ARG HG3 . . 4.250 3.608 2.663 4.321 0.071 12 0 "[ . 1 . 2]" 1
87 1 5 ARG H 1 6 ILE H . . 3.660 2.695 2.612 2.747 . 0 0 "[ . 1 . 2]" 1
88 1 5 ARG HA 1 5 ARG HD2 . . 4.890 3.445 1.998 4.667 . 0 0 "[ . 1 . 2]" 1
89 1 5 ARG HA 1 5 ARG HD3 . . 4.570 3.695 2.351 4.464 . 0 0 "[ . 1 . 2]" 1
90 1 5 ARG HA 1 5 ARG HE . . 5.170 3.759 2.159 5.148 . 0 0 "[ . 1 . 2]" 1
91 1 5 ARG HA 1 5 ARG HG2 . . 4.010 2.915 2.144 3.631 . 0 0 "[ . 1 . 2]" 1
92 1 5 ARG HA 1 5 ARG HG3 . . 4.160 2.937 2.053 3.723 . 0 0 "[ . 1 . 2]" 1
93 1 5 ARG HA 1 8 ARG H . . 4.130 3.892 3.701 4.063 . 0 0 "[ . 1 . 2]" 1
94 1 5 ARG QB 1 5 ARG HE . . 4.220 3.272 2.021 4.188 . 0 0 "[ . 1 . 2]" 1
95 1 6 ILE C 1 9 VAL H . . 2.600 2.746 2.704 2.803 0.203 13 0 "[ . 1 . 2]" 1
96 1 6 ILE H 1 6 ILE HB . . 3.360 2.598 2.485 2.735 . 0 0 "[ . 1 . 2]" 1
97 1 6 ILE H 1 6 ILE MD . . 4.530 3.634 2.833 3.761 . 0 0 "[ . 1 . 2]" 1
98 1 6 ILE H 1 6 ILE HG12 . . 3.770 3.221 1.968 3.434 . 0 0 "[ . 1 . 2]" 1
99 1 6 ILE H 1 6 ILE HG13 . . 4.090 2.213 2.035 3.548 . 0 0 "[ . 1 . 2]" 1
100 1 6 ILE H 1 6 ILE MG . . 3.880 3.785 3.760 3.805 . 0 0 "[ . 1 . 2]" 1
101 1 6 ILE H 1 7 LEU H . . 3.700 2.478 2.312 2.656 . 0 0 "[ . 1 . 2]" 1
102 1 6 ILE HA 1 6 ILE MD . . 4.130 3.736 2.160 3.845 . 0 0 "[ . 1 . 2]" 1
103 1 6 ILE HA 1 6 ILE MG . . 3.320 2.367 2.304 2.412 . 0 0 "[ . 1 . 2]" 1
104 1 6 ILE HA 1 9 VAL HB . . 4.620 4.075 3.669 4.560 . 0 0 "[ . 1 . 2]" 1
105 1 6 ILE HA 1 9 VAL MG2 . . 3.750 2.319 1.962 2.769 . 0 0 "[ . 1 . 2]" 1
106 1 6 ILE HB 1 7 LEU H . . 3.730 2.553 2.390 2.739 . 0 0 "[ . 1 . 2]" 1
107 1 6 ILE MD 1 6 ILE MG . . 2.400 1.976 1.908 2.060 . 0 0 "[ . 1 . 2]" 1
108 1 6 ILE HG13 1 6 ILE MG . . 3.580 3.157 2.389 3.203 . 0 0 "[ . 1 . 2]" 1
109 1 6 ILE MG 1 10 LEU H . . 4.970 4.966 4.724 5.008 0.038 3 0 "[ . 1 . 2]" 1
110 1 6 ILE O 1 9 VAL H . . 1.700 2.069 1.841 2.204 0.504 11 7 "[ *.* 1+ *-* *]" 1
111 1 6 ILE O 1 9 VAL N . . 2.600 2.919 2.755 3.033 0.433 10 0 "[ . 1 . 2]" 1
112 1 7 LEU C 1 10 LEU H . . 2.600 2.863 2.784 2.945 0.345 15 0 "[ . 1 . 2]" 1
113 1 7 LEU H 1 7 LEU HB2 . . 3.440 2.632 2.169 2.745 . 0 0 "[ . 1 . 2]" 1
114 1 7 LEU H 1 7 LEU HB3 . . 3.780 3.560 3.485 3.578 . 0 0 "[ . 1 . 2]" 1
115 1 7 LEU H 1 7 LEU MD1 . . 3.730 3.727 3.693 3.794 0.064 10 0 "[ . 1 . 2]" 1
116 1 7 LEU H 1 7 LEU MD2 . . 3.950 2.577 2.289 3.851 . 0 0 "[ . 1 . 2]" 1
117 1 7 LEU H 1 7 LEU HG . . 3.430 2.221 2.068 2.935 . 0 0 "[ . 1 . 2]" 1
118 1 7 LEU HA 1 7 LEU MD1 . . 4.100 3.775 3.733 3.803 . 0 0 "[ . 1 . 2]" 1
119 1 7 LEU HA 1 7 LEU MD2 . . 3.130 2.122 1.940 2.175 . 0 0 "[ . 1 . 2]" 1
120 1 7 LEU HA 1 7 LEU HG . . 3.970 3.390 2.806 3.497 . 0 0 "[ . 1 . 2]" 1
121 1 7 LEU HA 1 9 VAL H . . 4.710 3.775 3.686 3.876 . 0 0 "[ . 1 . 2]" 1
122 1 7 LEU HA 1 10 LEU H . . 4.590 3.549 3.471 3.654 . 0 0 "[ . 1 . 2]" 1
123 1 7 LEU HA 1 10 LEU HB2 . . 4.560 4.138 3.877 4.551 . 0 0 "[ . 1 . 2]" 1
124 1 7 LEU HA 1 10 LEU MD1 . . 4.020 2.908 1.997 3.506 . 0 0 "[ . 1 . 2]" 1
125 1 7 LEU HB2 1 7 LEU MD1 . . 3.270 2.456 2.300 2.556 . 0 0 "[ . 1 . 2]" 1
126 1 7 LEU HB2 1 7 LEU MD2 . . 3.620 3.176 3.168 3.194 . 0 0 "[ . 1 . 2]" 1
127 1 7 LEU HB2 1 7 LEU HG . . 2.800 2.363 2.335 2.450 . 0 0 "[ . 1 . 2]" 1
128 1 7 LEU HB3 1 7 LEU MD1 . . 3.290 2.205 2.085 2.401 . 0 0 "[ . 1 . 2]" 1
129 1 7 LEU MD2 1 9 VAL H . . 4.910 5.044 5.025 5.076 0.166 3 0 "[ . 1 . 2]" 1
130 1 7 LEU O 1 10 LEU H . . 1.700 1.998 1.890 2.102 0.402 15 0 "[ . 1 . 2]" 1
131 1 7 LEU O 1 10 LEU N . . 2.600 2.837 2.781 2.929 0.329 6 0 "[ . 1 . 2]" 1
132 1 8 ARG C 1 11 LYS H . . 2.600 2.859 2.660 3.017 0.417 11 0 "[ . 1 . 2]" 1
133 1 8 ARG H 1 8 ARG QB . . 3.150 2.429 2.132 2.621 . 0 0 "[ . 1 . 2]" 1
134 1 8 ARG H 1 8 ARG QD . . 4.760 4.095 3.106 4.319 . 0 0 "[ . 1 . 2]" 1
135 1 8 ARG H 1 8 ARG HE . . 5.040 4.666 4.119 5.063 0.023 16 0 "[ . 1 . 2]" 1
136 1 8 ARG H 1 8 ARG HG2 . . 3.950 2.626 2.150 3.298 . 0 0 "[ . 1 . 2]" 1
137 1 8 ARG H 1 8 ARG HG3 . . 4.110 2.965 2.524 4.086 . 0 0 "[ . 1 . 2]" 1
138 1 8 ARG H 1 9 VAL H . . 3.670 2.739 2.695 2.768 . 0 0 "[ . 1 . 2]" 1
139 1 8 ARG HA 1 8 ARG QD . . 4.250 3.765 2.794 4.319 0.069 16 0 "[ . 1 . 2]" 1
140 1 8 ARG HA 1 8 ARG HE . . 5.500 4.459 2.299 5.525 0.025 14 0 "[ . 1 . 2]" 1
141 1 8 ARG HA 1 8 ARG HG2 . . 4.120 3.300 2.411 4.204 0.084 13 0 "[ . 1 . 2]" 1
142 1 8 ARG HA 1 8 ARG HG3 . . 4.070 3.661 3.556 3.874 . 0 0 "[ . 1 . 2]" 1
143 1 8 ARG HA 1 10 LEU H . . 4.780 4.049 3.870 4.178 . 0 0 "[ . 1 . 2]" 1
144 1 8 ARG QB 1 8 ARG HE . . 4.550 2.869 2.018 3.982 . 0 0 "[ . 1 . 2]" 1
145 1 8 ARG QB 1 9 VAL H . . 3.760 3.251 2.831 3.615 . 0 0 "[ . 1 . 2]" 1
146 1 8 ARG HG2 1 9 VAL H . . 4.670 3.858 2.148 4.653 . 0 0 "[ . 1 . 2]" 1
147 1 8 ARG HG3 1 9 VAL H . . 4.830 3.488 2.086 4.830 . 0 0 "[ . 1 . 2]" 1
148 1 8 ARG O 1 11 LYS H . . 1.700 2.202 2.200 2.205 0.505 19 19 "[* *********-******+*]" 1
149 1 8 ARG O 1 11 LYS N . . 2.600 2.992 2.883 3.066 0.466 5 0 "[ . 1 . 2]" 1
150 1 9 VAL H 1 9 VAL HB . . 3.560 2.587 2.559 2.652 . 0 0 "[ . 1 . 2]" 1
151 1 9 VAL H 1 9 VAL MG1 . . 3.770 3.763 3.760 3.764 . 0 0 "[ . 1 . 2]" 1
152 1 9 VAL H 1 9 VAL MG2 . . 3.350 2.031 1.909 2.245 . 0 0 "[ . 1 . 2]" 1
153 1 9 VAL H 1 10 LEU H . . 3.440 2.717 2.683 2.747 . 0 0 "[ . 1 . 2]" 1
154 1 9 VAL HA 1 9 VAL MG1 . . 3.420 2.300 2.232 2.357 . 0 0 "[ . 1 . 2]" 1
155 1 9 VAL HA 1 9 VAL MG2 . . 3.380 2.397 2.315 2.431 . 0 0 "[ . 1 . 2]" 1
156 1 9 VAL HA 1 11 LYS H . . 4.760 3.933 3.677 4.191 . 0 0 "[ . 1 . 2]" 1
157 1 9 VAL HB 1 10 LEU H . . 4.190 2.701 2.605 2.825 . 0 0 "[ . 1 . 2]" 1
158 1 9 VAL MG1 1 10 LEU H . . 4.300 3.581 3.448 3.724 . 0 0 "[ . 1 . 2]" 1
159 1 9 VAL MG2 1 10 LEU H . . 4.230 3.831 3.756 3.923 . 0 0 "[ . 1 . 2]" 1
160 1 10 LEU H 1 10 LEU HB2 . . 3.390 2.535 2.319 2.675 . 0 0 "[ . 1 . 2]" 1
161 1 10 LEU H 1 10 LEU HB3 . . 3.850 3.618 3.556 3.733 . 0 0 "[ . 1 . 2]" 1
162 1 10 LEU H 1 10 LEU MD1 . . 4.130 3.353 2.886 3.730 . 0 0 "[ . 1 . 2]" 1
163 1 10 LEU H 1 10 LEU MD2 . . 4.060 3.589 2.715 4.072 0.012 5 0 "[ . 1 . 2]" 1
164 1 10 LEU H 1 10 LEU HG . . 3.520 2.395 1.976 2.749 . 0 0 "[ . 1 . 2]" 1
165 1 10 LEU H 1 11 LYS H . . 3.760 2.764 2.409 2.931 . 0 0 "[ . 1 . 2]" 1
166 1 10 LEU H 1 12 LEU H . . 5.250 4.935 4.246 5.256 0.006 5 0 "[ . 1 . 2]" 1
167 1 10 LEU HA 1 10 LEU MD1 . . 4.010 3.888 3.828 3.945 . 0 0 "[ . 1 . 2]" 1
168 1 10 LEU HA 1 10 LEU MD2 . . 3.020 2.391 1.975 2.769 . 0 0 "[ . 1 . 2]" 1
169 1 10 LEU HA 1 10 LEU HG . . 4.230 2.951 2.675 3.333 . 0 0 "[ . 1 . 2]" 1
170 1 10 LEU HA 1 11 LYS H . . 3.440 3.280 2.826 3.508 0.068 2 0 "[ . 1 . 2]" 1
171 1 10 LEU HB2 1 10 LEU MD1 . . 3.330 2.158 1.949 2.391 . 0 0 "[ . 1 . 2]" 1
172 1 10 LEU HB3 1 10 LEU MD1 . . 3.330 2.570 2.267 2.808 . 0 0 "[ . 1 . 2]" 1
173 1 10 LEU HB3 1 10 LEU MD2 . . 3.200 2.197 1.969 2.397 . 0 0 "[ . 1 . 2]" 1
174 1 10 LEU HB3 1 11 LYS H . . 4.300 4.031 3.600 4.466 0.166 16 0 "[ . 1 . 2]" 1
175 1 10 LEU HG 1 11 LYS H . . 4.700 4.526 4.176 4.793 0.093 16 0 "[ . 1 . 2]" 1
176 1 11 LYS H 1 11 LYS QB . . 3.550 2.670 2.169 3.346 . 0 0 "[ . 1 . 2]" 1
177 1 11 LYS H 1 11 LYS HD2 . . 4.410 3.543 2.322 4.475 0.065 6 0 "[ . 1 . 2]" 1
178 1 11 LYS H 1 11 LYS HD3 . . 4.330 3.455 2.116 4.413 0.083 13 0 "[ . 1 . 2]" 1
179 1 11 LYS H 1 11 LYS QE . . 5.500 4.502 1.928 5.487 . 0 0 "[ . 1 . 2]" 1
180 1 11 LYS H 1 11 LYS QG . . 4.720 2.890 1.898 4.192 . 0 0 "[ . 1 . 2]" 1
181 1 11 LYS H 1 11 LYS QZ . . 5.180 4.650 3.008 5.184 0.004 16 0 "[ . 1 . 2]" 1
182 1 11 LYS H 1 12 LEU H . . 3.770 3.038 2.608 3.640 . 0 0 "[ . 1 . 2]" 1
183 1 11 LYS HA 1 11 LYS HD2 . . 4.350 3.113 1.996 4.406 0.056 13 0 "[ . 1 . 2]" 1
184 1 11 LYS HA 1 11 LYS HD3 . . 4.490 3.534 2.485 4.541 0.051 19 0 "[ . 1 . 2]" 1
185 1 11 LYS HA 1 11 LYS QE . . 5.500 4.370 2.261 5.505 0.005 17 0 "[ . 1 . 2]" 1
186 1 11 LYS HA 1 11 LYS QZ . . 5.500 4.362 2.034 5.485 . 0 0 "[ . 1 . 2]" 1
187 1 11 LYS HA 1 12 LEU H . . 3.330 2.952 2.158 3.555 0.225 8 0 "[ . 1 . 2]" 1
188 1 11 LYS QB 1 12 LEU H . . 4.190 3.451 1.928 4.052 . 0 0 "[ . 1 . 2]" 1
189 1 12 LEU H 1 12 LEU HB2 . . 3.560 2.931 2.062 3.596 0.036 3 0 "[ . 1 . 2]" 1
190 1 12 LEU H 1 12 LEU HB3 . . 3.890 3.624 2.319 3.995 0.105 20 0 "[ . 1 . 2]" 1
191 1 12 LEU H 1 12 LEU MD1 . . 4.430 3.899 2.557 4.434 0.004 14 0 "[ . 1 . 2]" 1
192 1 12 LEU H 1 12 LEU MD2 . . 4.290 3.484 1.924 4.294 0.004 14 0 "[ . 1 . 2]" 1
193 1 12 LEU H 1 12 LEU HG . . 3.670 3.062 2.375 3.837 0.167 17 0 "[ . 1 . 2]" 1
194 1 12 LEU HA 1 12 LEU MD1 . . 4.390 3.815 2.401 4.121 . 0 0 "[ . 1 . 2]" 1
195 1 12 LEU HA 1 12 LEU MD2 . . 3.160 2.459 1.998 3.413 0.253 18 0 "[ . 1 . 2]" 1
196 1 12 LEU HA 1 12 LEU HG . . 4.170 2.997 2.341 3.713 . 0 0 "[ . 1 . 2]" 1
197 1 12 LEU HB2 1 12 LEU MD1 . . 3.400 2.256 1.955 3.155 . 0 0 "[ . 1 . 2]" 1
198 1 12 LEU HB2 1 12 LEU HG . . 2.400 2.536 2.347 2.834 0.434 4 0 "[ . 1 . 2]" 1
199 1 12 LEU HB3 1 12 LEU MD1 . . 3.330 2.478 2.119 2.943 . 0 0 "[ . 1 . 2]" 1
200 1 12 LEU HB3 1 12 LEU MD2 . . 3.670 2.284 1.958 3.186 . 0 0 "[ . 1 . 2]" 1
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