NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589416 |
2mxq   |
25424 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mxq
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 186
_Distance_constraint_stats_list.Viol_count 308
_Distance_constraint_stats_list.Viol_total 2991.632
_Distance_constraint_stats_list.Viol_max 7.748
_Distance_constraint_stats_list.Viol_rms 0.7397
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1608
_Distance_constraint_stats_list.Viol_average_violations_only 0.9713
_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 SER 7.416 1.044 8 9 "[******-+ *]"
1 2 CYS 54.599 5.368 6 10 [*****+-***]
1 3 THR 49.202 5.189 8 10 [**-****+**]
1 4 CYS 0.197 0.115 9 0 "[ . 1]"
1 5 ARG 5.091 0.649 4 3 "[ +.* -1]"
1 6 ARG 4.625 0.951 10 1 "[ . +]"
1 7 ALA 0.000 0.000 . 0 "[ . 1]"
1 8 TRP 0.015 0.015 8 0 "[ . 1]"
1 9 ILE 10.763 2.055 4 6 "[ *+** -*1]"
1 10 CYS 5.776 0.683 5 4 "[ * + -* 1]"
1 11 ARG 1.118 0.294 6 0 "[ . 1]"
1 12 TRP 4.178 0.390 6 0 "[ . 1]"
1 13 GLY 0.000 0.000 . 0 "[ . 1]"
1 14 GLU 2.815 0.683 5 4 "[ * + -* 1]"
1 15 ARG 3.525 0.646 10 1 "[ . +]"
1 16 HIS 116.134 7.748 5 10 [****+****-]
1 17 SER 0.423 0.228 9 0 "[ . 1]"
1 18 GLY 1.960 0.788 10 1 "[ . +]"
1 19 LYS 0.640 0.275 4 0 "[ . 1]"
1 20 CYS 44.391 5.189 8 10 [**-****+**]
1 23 GLN 67.345 7.748 5 10 [-***+*****]
1 25 GLY 0.000 0.000 . 0 "[ . 1]"
1 26 SER 1.481 0.669 6 1 "[ .+ 1]"
1 27 THR 0.060 0.041 9 0 "[ . 1]"
1 28 TYR 53.936 3.408 8 10 [*******+*-]
1 29 ARG 52.589 5.368 6 10 [*****+**-*]
1 30 LEU 29.740 3.408 8 10 [*******+*-]
1 31 CYS 5.579 0.513 8 1 "[ . + 1]"
1 32 CYS 32.968 2.803 5 10 [****+**-**]
1 33 ARG 8.870 1.541 5 4 "[ * + * -]"
1 34 ARG 5.839 0.756 3 5 "[ *+ .* *-]"
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 SER QB 1 2 CYS H . . 2.833 3.575 3.325 3.877 1.044 8 9 "[******-+ *]" 1
2 1 2 CYS H 1 2 CYS HA . . 2.935 2.736 2.274 2.947 0.012 6 0 "[ . 1]" 1
3 1 2 CYS H 1 2 CYS QB . . 3.149 2.912 2.563 3.371 0.222 8 0 "[ . 1]" 1
4 1 2 CYS H 1 29 ARG QG . . 4.978 9.214 7.978 10.346 5.368 6 10 [*****+***-] 1
5 1 2 CYS H 1 31 CYS H . . 3.958 3.726 3.643 3.858 . 0 0 "[ . 1]" 1
6 1 2 CYS H 1 31 CYS QB . . 5.500 4.561 4.020 5.063 . 0 0 "[ . 1]" 1
7 1 2 CYS H 1 32 CYS HA . . 3.413 2.204 1.883 2.648 . 0 0 "[ . 1]" 1
8 1 2 CYS HA 1 32 CYS HA . . 4.481 3.917 2.698 4.319 . 0 0 "[ . 1]" 1
9 1 2 CYS HA 1 32 CYS QB . . 4.859 4.043 3.073 4.415 . 0 0 "[ . 1]" 1
10 1 2 CYS HA 1 33 ARG H . . 5.018 5.296 4.935 5.773 0.755 5 2 "[ - + 1]" 1
11 1 2 CYS QB 1 31 CYS H . . 5.404 5.263 4.210 5.802 0.398 1 0 "[ . 1]" 1
12 1 3 THR H 1 3 THR HB . . 3.575 2.882 2.550 3.183 . 0 0 "[ . 1]" 1
13 1 3 THR H 1 4 CYS H . . 5.500 3.793 3.079 4.610 . 0 0 "[ . 1]" 1
14 1 3 THR H 1 30 LEU QD . . 5.500 3.478 2.043 4.457 . 0 0 "[ . 1]" 1
15 1 3 THR H 1 33 ARG H . . 5.470 5.476 3.154 7.011 1.541 5 3 "[ - + * 1]" 1
16 1 3 THR HA 1 4 CYS H . . 2.751 2.280 2.142 2.458 . 0 0 "[ . 1]" 1
17 1 3 THR HB 1 4 CYS H . . 4.822 4.340 4.060 4.425 . 0 0 "[ . 1]" 1
18 1 3 THR HB 1 20 CYS QB . . 3.739 8.178 7.196 8.928 5.189 8 10 [**-****+**] 1
19 1 3 THR MG 1 4 CYS H . . 4.005 3.284 2.358 3.714 . 0 0 "[ . 1]" 1
20 1 3 THR MG 1 5 ARG H . . 5.500 3.647 2.104 4.651 . 0 0 "[ . 1]" 1
21 1 3 THR MG 1 31 CYS H . . 5.500 4.716 4.237 4.920 . 0 0 "[ . 1]" 1
22 1 4 CYS H 1 4 CYS HB2 . . 3.595 2.257 2.078 2.677 . 0 0 "[ . 1]" 1
23 1 4 CYS H 1 4 CYS HB3 . . 3.469 3.204 2.754 3.584 0.115 9 0 "[ . 1]" 1
24 1 4 CYS H 1 5 ARG H . . 5.500 4.022 3.308 4.331 . 0 0 "[ . 1]" 1
25 1 4 CYS HB3 1 5 ARG H . . 4.941 4.158 3.818 4.353 . 0 0 "[ . 1]" 1
26 1 5 ARG H 1 5 ARG HB3 . . 3.238 3.318 2.717 3.887 0.649 4 3 "[ +.* -1]" 1
27 1 5 ARG H 1 5 ARG HD3 . . 5.028 4.609 4.339 5.052 0.023 7 0 "[ . 1]" 1
28 1 5 ARG H 1 5 ARG HG3 . . 3.509 3.443 2.620 3.961 0.453 7 0 "[ . 1]" 1
29 1 5 ARG H 1 31 CYS H . . 5.242 4.254 3.599 4.882 . 0 0 "[ . 1]" 1
30 1 5 ARG HA 1 6 ARG H . . 2.967 2.498 2.326 2.634 . 0 0 "[ . 1]" 1
31 1 5 ARG HA 1 23 GLN QE . . 3.596 2.457 1.862 3.272 . 0 0 "[ . 1]" 1
32 1 5 ARG HA 1 28 TYR QD . . 5.298 4.931 4.881 5.013 . 0 0 "[ . 1]" 1
33 1 5 ARG HA 1 28 TYR QE . . 5.500 4.753 3.019 5.363 . 0 0 "[ . 1]" 1
34 1 5 ARG HD3 1 6 ARG H . . 5.500 5.339 4.918 5.820 0.320 1 0 "[ . 1]" 1
35 1 5 ARG HD3 1 11 ARG H . . 4.368 4.006 3.291 4.401 0.033 8 0 "[ . 1]" 1
36 1 5 ARG HG3 1 6 ARG H . . 4.671 3.713 2.483 4.821 0.149 4 0 "[ . 1]" 1
37 1 5 ARG HG3 1 23 GLN QE . . 4.894 4.852 4.211 5.230 0.337 1 0 "[ . 1]" 1
38 1 6 ARG H 1 6 ARG HB3 . . 3.666 3.721 3.552 3.793 0.128 7 0 "[ . 1]" 1
39 1 6 ARG H 1 6 ARG HG2 . . 3.409 2.673 2.429 2.856 . 0 0 "[ . 1]" 1
40 1 6 ARG H 1 7 ALA H . . 5.500 3.937 2.798 4.348 . 0 0 "[ . 1]" 1
41 1 6 ARG H 1 28 TYR QD . . 5.500 4.359 4.069 4.653 . 0 0 "[ . 1]" 1
42 1 6 ARG H 1 28 TYR QE . . 5.500 4.982 3.407 5.325 . 0 0 "[ . 1]" 1
43 1 6 ARG HA 1 7 ALA H . . 3.252 2.295 2.143 2.793 . 0 0 "[ . 1]" 1
44 1 6 ARG HA 1 28 TYR QD . . 4.616 2.140 1.911 2.567 . 0 0 "[ . 1]" 1
45 1 6 ARG HA 1 28 TYR QE . . 4.316 3.866 3.188 4.042 . 0 0 "[ . 1]" 1
46 1 6 ARG HB3 1 6 ARG HE . . 5.500 3.784 2.965 4.666 . 0 0 "[ . 1]" 1
47 1 6 ARG HB3 1 28 TYR QD . . 4.281 2.538 1.981 3.184 . 0 0 "[ . 1]" 1
48 1 6 ARG HB3 1 28 TYR QE . . 3.819 3.382 3.182 3.642 . 0 0 "[ . 1]" 1
49 1 6 ARG HD2 1 28 TYR QD . . 4.878 4.290 3.812 4.889 0.012 8 0 "[ . 1]" 1
50 1 6 ARG HD2 1 28 TYR QE . . 4.178 3.942 3.062 5.129 0.951 10 1 "[ . +]" 1
51 1 6 ARG HG2 1 28 TYR QD . . 4.220 3.417 2.547 3.667 . 0 0 "[ . 1]" 1
52 1 6 ARG HG2 1 28 TYR QE . . 3.746 3.137 1.993 3.380 . 0 0 "[ . 1]" 1
53 1 6 ARG HG3 1 28 TYR QD . . 5.186 4.635 3.895 4.993 . 0 0 "[ . 1]" 1
54 1 6 ARG HG3 1 28 TYR QE . . 4.645 4.713 3.375 5.051 0.405 5 0 "[ . 1]" 1
55 1 7 ALA H 1 8 TRP H . . 5.477 4.327 4.173 4.526 . 0 0 "[ . 1]" 1
56 1 7 ALA HA 1 8 TRP H . . 2.766 2.374 2.201 2.555 . 0 0 "[ . 1]" 1
57 1 8 TRP H 1 8 TRP HB2 . . 3.857 2.391 2.108 3.601 . 0 0 "[ . 1]" 1
58 1 8 TRP H 1 8 TRP HB3 . . 3.565 3.316 2.748 3.580 0.015 8 0 "[ . 1]" 1
59 1 8 TRP H 1 9 ILE H . . 3.410 2.645 2.187 3.031 . 0 0 "[ . 1]" 1
60 1 8 TRP HA 1 29 ARG HE . . 4.106 3.795 3.777 3.843 . 0 0 "[ . 1]" 1
61 1 8 TRP HB2 1 9 ILE H . . 5.279 3.476 2.626 4.273 . 0 0 "[ . 1]" 1
62 1 9 ILE H 1 9 ILE MD . . 3.602 3.309 2.887 3.455 . 0 0 "[ . 1]" 1
63 1 9 ILE H 1 9 ILE HG12 . . 3.874 3.200 1.936 3.816 . 0 0 "[ . 1]" 1
64 1 9 ILE HA 1 10 CYS H . . 2.881 2.575 2.450 2.709 . 0 0 "[ . 1]" 1
65 1 9 ILE HA 1 29 ARG HE . . 5.500 6.244 4.591 7.555 2.055 4 6 "[ *+** -*1]" 1
66 1 9 ILE HB 1 10 CYS H . . 3.402 2.103 1.946 2.384 . 0 0 "[ . 1]" 1
67 1 9 ILE MD 1 10 CYS H . . 4.209 2.979 2.633 4.131 . 0 0 "[ . 1]" 1
68 1 9 ILE HG12 1 10 CYS H . . 4.199 4.428 4.073 4.643 0.445 8 0 "[ . 1]" 1
69 1 10 CYS H 1 10 CYS HB2 . . 3.228 2.820 2.700 2.958 . 0 0 "[ . 1]" 1
70 1 10 CYS H 1 10 CYS HB3 . . 4.191 3.837 3.738 3.903 . 0 0 "[ . 1]" 1
71 1 10 CYS H 1 11 ARG H . . 5.500 4.375 4.334 4.491 . 0 0 "[ . 1]" 1
72 1 10 CYS HA 1 11 ARG H . . 3.405 2.641 2.407 2.731 . 0 0 "[ . 1]" 1
73 1 10 CYS HB2 1 11 ARG H . . 3.805 3.099 2.780 3.554 . 0 0 "[ . 1]" 1
74 1 10 CYS HB2 1 14 GLU H . . 5.189 3.835 3.253 4.420 . 0 0 "[ . 1]" 1
75 1 10 CYS HB3 1 11 ARG H . . 3.504 2.075 1.907 2.499 . 0 0 "[ . 1]" 1
76 1 10 CYS HB3 1 14 GLU H . . 4.337 4.561 4.060 5.020 0.683 5 4 "[ * + -* 1]" 1
77 1 10 CYS HB3 1 31 CYS H . . 5.500 5.465 5.040 5.637 0.137 5 0 "[ . 1]" 1
78 1 11 ARG H 1 11 ARG HB2 . . 4.042 2.528 2.472 2.734 . 0 0 "[ . 1]" 1
79 1 11 ARG H 1 11 ARG HG2 . . 3.787 2.319 2.132 2.831 . 0 0 "[ . 1]" 1
80 1 11 ARG H 1 11 ARG HG3 . . 3.724 3.174 2.611 3.461 . 0 0 "[ . 1]" 1
81 1 11 ARG H 1 12 TRP H . . 5.250 3.110 2.087 3.249 . 0 0 "[ . 1]" 1
82 1 11 ARG H 1 14 GLU QG . . 4.113 2.763 2.344 3.791 . 0 0 "[ . 1]" 1
83 1 11 ARG HB2 1 12 TRP H . . 3.467 2.069 1.949 3.043 . 0 0 "[ . 1]" 1
84 1 11 ARG HG2 1 12 TRP H . . 4.217 4.325 4.216 4.510 0.294 6 0 "[ . 1]" 1
85 1 12 TRP H 1 12 TRP HA . . 2.545 2.823 2.788 2.936 0.390 6 0 "[ . 1]" 1
86 1 12 TRP H 1 12 TRP QB . . 2.905 2.895 2.604 2.968 0.063 7 0 "[ . 1]" 1
87 1 12 TRP H 1 13 GLY H . . 4.591 4.026 3.871 4.291 . 0 0 "[ . 1]" 1
88 1 12 TRP HA 1 13 GLY H . . 3.019 2.226 2.146 2.798 . 0 0 "[ . 1]" 1
89 1 12 TRP HA 1 14 GLU H . . 4.055 3.779 3.723 4.082 0.027 6 0 "[ . 1]" 1
90 1 12 TRP QB 1 13 GLY H . . 3.921 3.249 2.101 3.545 . 0 0 "[ . 1]" 1
91 1 13 GLY H 1 13 GLY HA2 . . 3.041 2.354 2.298 2.860 . 0 0 "[ . 1]" 1
92 1 13 GLY H 1 13 GLY HA3 . . 3.041 2.715 2.305 2.764 . 0 0 "[ . 1]" 1
93 1 13 GLY H 1 14 GLU H . . 3.315 2.826 2.757 2.852 . 0 0 "[ . 1]" 1
94 1 13 GLY HA2 1 14 GLU H . . 3.913 2.909 2.827 3.204 . 0 0 "[ . 1]" 1
95 1 13 GLY HA3 1 14 GLU H . . 4.047 3.505 3.344 3.538 . 0 0 "[ . 1]" 1
96 1 14 GLU H 1 14 GLU HB2 . . 3.902 2.706 2.358 3.592 . 0 0 "[ . 1]" 1
97 1 14 GLU H 1 14 GLU HB3 . . 3.637 3.499 3.045 3.635 . 0 0 "[ . 1]" 1
98 1 14 GLU H 1 14 GLU QG . . 3.421 2.386 1.898 2.903 . 0 0 "[ . 1]" 1
99 1 14 GLU H 1 15 ARG H . . 5.496 4.527 4.407 4.640 . 0 0 "[ . 1]" 1
100 1 14 GLU HA 1 15 ARG H . . 2.976 2.489 2.139 2.667 . 0 0 "[ . 1]" 1
101 1 14 GLU HA 1 33 ARG HA . . 4.142 3.179 2.316 3.824 . 0 0 "[ . 1]" 1
102 1 14 GLU HB2 1 15 ARG H . . 5.423 3.220 2.066 4.383 . 0 0 "[ . 1]" 1
103 1 14 GLU QG 1 15 ARG H . . 4.781 4.052 3.949 4.197 . 0 0 "[ . 1]" 1
104 1 15 ARG H 1 15 ARG HB3 . . 3.341 3.077 2.399 3.594 0.253 10 0 "[ . 1]" 1
105 1 15 ARG H 1 15 ARG HG2 . . 3.455 2.543 1.951 3.680 0.225 5 0 "[ . 1]" 1
106 1 15 ARG H 1 32 CYS H . . 3.648 2.761 2.281 3.356 . 0 0 "[ . 1]" 1
107 1 15 ARG H 1 33 ARG HA . . 5.240 3.909 3.130 4.482 . 0 0 "[ . 1]" 1
108 1 15 ARG HA 1 16 HIS H . . 2.920 2.480 2.152 3.567 0.646 10 1 "[ . +]" 1
109 1 15 ARG HB3 1 16 HIS H . . 3.939 3.891 3.384 4.213 0.274 4 0 "[ . 1]" 1
110 1 15 ARG HB3 1 32 CYS H . . 4.891 4.967 4.701 5.368 0.477 2 0 "[ . 1]" 1
111 1 15 ARG HG2 1 16 HIS H . . 5.107 4.321 3.590 4.934 . 0 0 "[ . 1]" 1
112 1 15 ARG HG2 1 32 CYS H . . 4.141 3.361 2.619 4.344 0.203 7 0 "[ . 1]" 1
113 1 16 HIS H 1 16 HIS QB . . 3.350 2.329 2.151 2.963 . 0 0 "[ . 1]" 1
114 1 16 HIS H 1 17 SER H . . 5.150 4.437 3.599 4.607 . 0 0 "[ . 1]" 1
115 1 16 HIS HA 1 16 HIS HD2 . . 3.713 2.902 2.615 3.296 . 0 0 "[ . 1]" 1
116 1 16 HIS HA 1 17 SER H . . 2.929 2.202 2.141 2.273 . 0 0 "[ . 1]" 1
117 1 16 HIS HA 1 32 CYS H . . 4.343 3.772 3.141 4.032 . 0 0 "[ . 1]" 1
118 1 16 HIS HA 1 32 CYS HA . . 4.132 6.521 5.704 6.935 2.803 5 10 [****+****-] 1
119 1 16 HIS QB 1 17 SER H . . 4.529 3.614 2.989 3.940 . 0 0 "[ . 1]" 1
120 1 16 HIS QB 1 23 GLN QE . . 4.666 11.302 9.706 12.413 7.748 5 10 [-***+*****] 1
121 1 16 HIS HD2 1 17 SER H . . 3.609 2.804 2.250 3.408 . 0 0 "[ . 1]" 1
122 1 16 HIS HD2 1 17 SER HA . . 5.500 4.775 3.969 5.406 . 0 0 "[ . 1]" 1
123 1 16 HIS HD2 1 18 GLY H . . 4.345 3.244 1.936 4.002 . 0 0 "[ . 1]" 1
124 1 16 HIS HD2 1 18 GLY HA3 . . 5.500 5.454 4.373 6.288 0.788 10 1 "[ . +]" 1
125 1 16 HIS HD2 1 19 LYS QB . . 5.500 5.252 4.932 5.438 . 0 0 "[ . 1]" 1
126 1 16 HIS HD2 1 28 TYR HA . . 5.193 7.419 6.961 7.739 2.547 2 10 [*+*****-**] 1
127 1 16 HIS HD2 1 29 ARG HB2 . . 4.888 2.270 1.971 3.566 . 0 0 "[ . 1]" 1
128 1 16 HIS HD2 1 29 ARG HD2 . . 5.500 4.896 3.846 5.425 . 0 0 "[ . 1]" 1
129 1 16 HIS HD2 1 29 ARG HD3 . . 5.500 5.083 3.194 5.511 0.011 7 0 "[ . 1]" 1
130 1 16 HIS HD2 1 29 ARG QG . . 3.355 3.124 2.514 3.341 . 0 0 "[ . 1]" 1
131 1 16 HIS HD2 1 30 LEU H . . 4.508 3.907 2.886 4.316 . 0 0 "[ . 1]" 1
132 1 16 HIS HD2 1 30 LEU QD . . 5.500 4.228 2.082 5.500 . 0 0 "[ . 1]" 1
133 1 16 HIS HD2 1 31 CYS HA . . 5.500 4.745 3.969 5.530 0.030 3 0 "[ . 1]" 1
134 1 17 SER H 1 17 SER HB3 . . 3.736 3.505 2.765 3.964 0.228 9 0 "[ . 1]" 1
135 1 17 SER H 1 18 GLY H . . 3.959 2.601 1.855 3.273 . 0 0 "[ . 1]" 1
136 1 17 SER H 1 30 LEU QD . . 5.500 3.595 1.878 5.195 . 0 0 "[ . 1]" 1
137 1 17 SER H 1 31 CYS HA . . 4.373 3.880 3.474 4.067 . 0 0 "[ . 1]" 1
138 1 17 SER H 1 32 CYS H . . 5.500 4.493 3.536 5.399 . 0 0 "[ . 1]" 1
139 1 17 SER HA 1 18 GLY H . . 3.474 2.712 2.288 3.448 . 0 0 "[ . 1]" 1
140 1 18 GLY HA3 1 19 LYS H . . 3.323 2.693 2.174 3.256 . 0 0 "[ . 1]" 1
141 1 19 LYS H 1 19 LYS QB . . 3.478 2.799 2.274 3.155 . 0 0 "[ . 1]" 1
142 1 19 LYS H 1 19 LYS HG3 . . 3.920 3.775 2.269 4.195 0.275 4 0 "[ . 1]" 1
143 1 19 LYS QB 1 28 TYR QD . . 5.396 3.783 2.589 4.770 . 0 0 "[ . 1]" 1
144 1 19 LYS QB 1 28 TYR QE . . 5.165 3.623 2.425 4.604 . 0 0 "[ . 1]" 1
145 1 23 GLN H 1 23 GLN HB2 . . 4.178 3.299 2.306 3.713 . 0 0 "[ . 1]" 1
146 1 23 GLN H 1 23 GLN HB3 . . 3.946 3.332 2.532 3.932 . 0 0 "[ . 1]" 1
147 1 23 GLN H 1 23 GLN QE . . 5.288 4.409 3.680 4.756 . 0 0 "[ . 1]" 1
148 1 23 GLN H 1 23 GLN HG2 . . 4.372 2.747 1.944 4.016 . 0 0 "[ . 1]" 1
149 1 23 GLN H 1 23 GLN HG3 . . 4.203 2.987 2.345 4.113 . 0 0 "[ . 1]" 1
150 1 25 GLY QA 1 26 SER H . . 3.714 2.280 2.116 2.873 . 0 0 "[ . 1]" 1
151 1 25 GLY QA 1 28 TYR QD . . 4.395 3.454 2.787 3.806 . 0 0 "[ . 1]" 1
152 1 25 GLY QA 1 28 TYR QE . . 5.500 3.389 2.610 5.186 . 0 0 "[ . 1]" 1
153 1 26 SER H 1 26 SER HB2 . . 2.708 2.671 2.228 3.377 0.669 6 1 "[ .+ 1]" 1
154 1 26 SER H 1 27 THR H . . 4.584 2.775 1.894 4.110 . 0 0 "[ . 1]" 1
155 1 26 SER HA 1 27 THR H . . 3.708 3.373 2.182 3.554 . 0 0 "[ . 1]" 1
156 1 27 THR H 1 27 THR MG . . 4.015 3.463 2.359 4.056 0.041 9 0 "[ . 1]" 1
157 1 28 TYR HA 1 29 ARG HE . . 5.500 3.684 2.146 5.505 0.005 10 0 "[ . 1]" 1
158 1 28 TYR HA 1 30 LEU H . . 3.215 5.952 4.334 6.623 3.408 8 10 [*******+*-] 1
159 1 28 TYR QB 1 28 TYR QE . . 3.873 3.952 3.936 3.980 0.107 10 0 "[ . 1]" 1
160 1 28 TYR QB 1 30 LEU H . . 5.500 5.140 2.495 5.579 0.079 5 0 "[ . 1]" 1
161 1 29 ARG H 1 29 ARG HB2 . . 3.762 3.567 2.571 3.962 0.200 5 0 "[ . 1]" 1
162 1 29 ARG H 1 29 ARG HB3 . . 3.702 3.399 2.542 3.862 0.159 6 0 "[ . 1]" 1
163 1 29 ARG H 1 29 ARG HD3 . . 3.825 3.138 2.102 4.544 0.719 9 1 "[ . +1]" 1
164 1 29 ARG H 1 29 ARG QG . . 3.507 2.549 2.217 3.073 . 0 0 "[ . 1]" 1
165 1 29 ARG QG 1 30 LEU H . . 5.338 4.060 2.267 4.463 . 0 0 "[ . 1]" 1
166 1 30 LEU H 1 30 LEU HB3 . . 3.060 2.961 2.197 4.004 0.943 10 1 "[ . +]" 1
167 1 30 LEU H 1 30 LEU QD . . 3.425 2.503 1.834 3.044 . 0 0 "[ . 1]" 1
168 1 30 LEU HA 1 31 CYS H . . 3.159 2.559 2.391 2.722 . 0 0 "[ . 1]" 1
169 1 30 LEU QD 1 31 CYS H . . 4.953 2.863 1.853 3.547 . 0 0 "[ . 1]" 1
170 1 31 CYS H 1 31 CYS QB . . 3.474 2.768 2.574 2.898 . 0 0 "[ . 1]" 1
171 1 31 CYS H 1 32 CYS H . . 5.077 4.142 3.754 4.417 . 0 0 "[ . 1]" 1
172 1 31 CYS QB 1 32 CYS H . . 4.315 3.158 2.286 3.734 . 0 0 "[ . 1]" 1
173 1 31 CYS QB 1 32 CYS HA . . 3.874 4.218 3.996 4.386 0.513 8 1 "[ . + 1]" 1
174 1 32 CYS H 1 32 CYS HA . . 2.516 2.936 2.910 2.947 0.431 3 0 "[ . 1]" 1
175 1 32 CYS H 1 32 CYS QB . . 3.530 2.436 2.319 2.747 . 0 0 "[ . 1]" 1
176 1 32 CYS HA 1 33 ARG H . . 2.933 2.318 2.185 2.701 . 0 0 "[ . 1]" 1
177 1 32 CYS QB 1 33 ARG H . . 4.122 3.219 1.932 3.603 . 0 0 "[ . 1]" 1
178 1 33 ARG H 1 33 ARG HB2 . . 3.424 3.153 2.330 3.935 0.511 10 1 "[ . +]" 1
179 1 33 ARG H 1 33 ARG QD . . 5.500 4.389 4.035 4.959 . 0 0 "[ . 1]" 1
180 1 33 ARG H 1 34 ARG H . . 4.481 3.911 3.011 4.359 . 0 0 "[ . 1]" 1
181 1 33 ARG HA 1 34 ARG H . . 2.765 2.315 2.152 2.677 . 0 0 "[ . 1]" 1
182 1 33 ARG QD 1 34 ARG H . . 5.500 4.468 2.179 5.355 . 0 0 "[ . 1]" 1
183 1 34 ARG H 1 34 ARG HB2 . . 3.327 3.461 2.281 3.999 0.672 9 3 "[ * . +-]" 1
184 1 34 ARG H 1 34 ARG HB3 . . 3.265 3.160 2.422 3.962 0.697 6 1 "[ .+ 1]" 1
185 1 34 ARG H 1 34 ARG HD3 . . 5.500 4.612 3.128 5.217 . 0 0 "[ . 1]" 1
186 1 34 ARG H 1 34 ARG HG2 . . 3.146 2.875 2.287 3.902 0.756 3 1 "[ + . 1]" 1
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