NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634040 |
6f61   |
34212 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6f61
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 248
_Distance_constraint_stats_list.Viol_count 341
_Distance_constraint_stats_list.Viol_total 479.570
_Distance_constraint_stats_list.Viol_max 0.614
_Distance_constraint_stats_list.Viol_rms 0.0270
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0048
_Distance_constraint_stats_list.Viol_average_violations_only 0.0703
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 TYR 0.180 0.094 10 0 "[ . 1 . 2]"
1 3 CYS 0.085 0.057 9 0 "[ . 1 . 2]"
1 4 ALA 2.817 0.145 8 0 "[ . 1 . 2]"
1 5 THR 8.122 0.225 12 0 "[ . 1 . 2]"
1 6 LYS 4.974 0.177 13 0 "[ . 1 . 2]"
1 7 GLY 0.740 0.034 6 0 "[ . 1 . 2]"
1 8 ILE 0.151 0.016 13 0 "[ . 1 . 2]"
1 9 LYS 0.002 0.002 12 0 "[ . 1 . 2]"
1 10 CYS 0.001 0.001 10 0 "[ . 1 . 2]"
1 11 ASN 0.142 0.043 18 0 "[ . 1 . 2]"
1 12 ASP 0.239 0.060 5 0 "[ . 1 . 2]"
1 13 ILE 0.433 0.029 16 0 "[ . 1 . 2]"
1 14 HIS 0.041 0.023 11 0 "[ . 1 . 2]"
1 15 CYS 0.041 0.023 11 0 "[ . 1 . 2]"
1 16 CYS 7.380 0.225 12 0 "[ . 1 . 2]"
1 17 SER 0.165 0.054 11 0 "[ . 1 . 2]"
1 18 GLY 1.121 0.057 10 0 "[ . 1 . 2]"
1 19 LEU 6.736 0.141 8 0 "[ . 1 . 2]"
1 20 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 ASP 0.584 0.044 19 0 "[ . 1 . 2]"
1 23 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 24 LYS 0.509 0.386 17 0 "[ . 1 . 2]"
1 25 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 26 LYS 3.522 0.614 10 2 "[ - . + . 2]"
1 27 VAL 1.179 0.044 19 0 "[ . 1 . 2]"
1 28 CYS 0.062 0.010 6 0 "[ . 1 . 2]"
1 29 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 30 LYS 0.457 0.457 18 0 "[ . 1 . 2]"
1 31 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 GLY QA 1 2 TYR H . . 3.250 2.305 2.122 2.835 . 0 0 "[ . 1 . 2]" 1
2 1 2 TYR H 1 2 TYR HB2 . . 3.580 3.166 2.367 3.535 . 0 0 "[ . 1 . 2]" 1
3 1 2 TYR H 1 2 TYR HB3 . . 3.540 3.257 2.408 3.634 0.094 10 0 "[ . 1 . 2]" 1
4 1 2 TYR H 1 3 CYS H . . 4.110 3.445 2.156 4.082 . 0 0 "[ . 1 . 2]" 1
5 1 2 TYR HA 1 3 CYS H . . 2.820 2.322 2.138 2.824 0.004 10 0 "[ . 1 . 2]" 1
6 1 2 TYR HB2 1 3 CYS H . . 4.560 4.500 4.279 4.617 0.057 9 0 "[ . 1 . 2]" 1
7 1 2 TYR HB3 1 3 CYS H . . 4.520 4.357 4.088 4.519 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 3 CYS HB3 . . 3.960 3.669 3.668 3.670 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS HA 1 4 ALA H . . 3.700 2.687 2.648 2.708 . 0 0 "[ . 1 . 2]" 1
10 1 3 CYS HB2 1 4 ALA H . . 3.260 2.546 2.502 2.627 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HB2 1 16 CYS H . . 3.690 2.029 1.998 2.056 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HB2 1 16 CYS HA . . 3.150 3.095 3.075 3.124 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HB3 1 4 ALA H . . 3.980 2.322 2.304 2.356 . 0 0 "[ . 1 . 2]" 1
14 1 3 CYS HB3 1 16 CYS H . . 4.970 3.098 3.020 3.142 . 0 0 "[ . 1 . 2]" 1
15 1 3 CYS HB3 1 16 CYS HA . . 3.490 3.237 3.229 3.246 . 0 0 "[ . 1 . 2]" 1
16 1 4 ALA H 1 4 ALA MB . . 2.840 2.203 2.178 2.229 . 0 0 "[ . 1 . 2]" 1
17 1 4 ALA H 1 13 ILE MD . . 4.480 3.811 3.207 4.303 . 0 0 "[ . 1 . 2]" 1
18 1 4 ALA H 1 13 ILE HG12 . . 4.550 3.211 2.996 3.960 . 0 0 "[ . 1 . 2]" 1
19 1 4 ALA H 1 13 ILE MG . . 3.840 3.862 3.844 3.869 0.029 16 0 "[ . 1 . 2]" 1
20 1 4 ALA H 1 15 CYS HA . . 3.160 2.178 2.080 2.250 . 0 0 "[ . 1 . 2]" 1
21 1 4 ALA H 1 16 CYS H . . 4.020 3.408 3.325 3.509 . 0 0 "[ . 1 . 2]" 1
22 1 4 ALA HA 1 5 THR H . . 2.620 2.154 2.150 2.161 . 0 0 "[ . 1 . 2]" 1
23 1 4 ALA HA 1 8 ILE MG . . 3.840 2.671 2.568 2.757 . 0 0 "[ . 1 . 2]" 1
24 1 4 ALA MB 1 5 THR H . . 3.260 3.379 3.356 3.405 0.145 8 0 "[ . 1 . 2]" 1
25 1 4 ALA MB 1 10 CYS HA . . 4.040 3.512 3.396 3.587 . 0 0 "[ . 1 . 2]" 1
26 1 4 ALA MB 1 15 CYS H . . 4.950 3.818 3.758 3.850 . 0 0 "[ . 1 . 2]" 1
27 1 5 THR H 1 5 THR HB . . 3.500 3.567 3.564 3.570 0.070 2 0 "[ . 1 . 2]" 1
28 1 5 THR H 1 5 THR MG . . 3.200 2.925 2.912 2.933 . 0 0 "[ . 1 . 2]" 1
29 1 5 THR H 1 8 ILE HB . . 3.530 3.102 2.957 3.213 . 0 0 "[ . 1 . 2]" 1
30 1 5 THR H 1 8 ILE MD . . 3.890 3.895 3.858 3.906 0.016 13 0 "[ . 1 . 2]" 1
31 1 5 THR H 1 8 ILE HG13 . . 3.550 2.240 2.179 2.279 . 0 0 "[ . 1 . 2]" 1
32 1 5 THR H 1 8 ILE MG . . 3.920 3.503 3.356 3.638 . 0 0 "[ . 1 . 2]" 1
33 1 5 THR HA 1 5 THR MG . . 2.950 2.105 2.101 2.110 . 0 0 "[ . 1 . 2]" 1
34 1 5 THR HA 1 6 LYS H . . 3.120 2.512 2.483 2.534 . 0 0 "[ . 1 . 2]" 1
35 1 5 THR HA 1 16 CYS H . . 4.430 4.114 4.096 4.134 . 0 0 "[ . 1 . 2]" 1
36 1 5 THR HA 1 19 LEU MD1 . . 3.160 1.979 1.968 1.988 . 0 0 "[ . 1 . 2]" 1
37 1 5 THR HB 1 6 LYS H . . 3.120 2.159 2.109 2.224 . 0 0 "[ . 1 . 2]" 1
38 1 5 THR MG 1 6 LYS H . . 3.740 3.280 3.265 3.305 . 0 0 "[ . 1 . 2]" 1
39 1 5 THR MG 1 16 CYS H . . 3.840 4.053 4.038 4.065 0.225 12 0 "[ . 1 . 2]" 1
40 1 6 LYS H 1 6 LYS QB . . 2.680 2.241 2.199 2.255 . 0 0 "[ . 1 . 2]" 1
41 1 6 LYS H 1 19 LEU MD1 . . 3.360 2.363 2.274 2.412 . 0 0 "[ . 1 . 2]" 1
42 1 6 LYS H 1 19 LEU MD2 . . 4.530 3.224 3.183 3.275 . 0 0 "[ . 1 . 2]" 1
43 1 6 LYS HA 1 6 LYS QG . . 3.140 2.714 2.144 3.317 0.177 13 0 "[ . 1 . 2]" 1
44 1 6 LYS HA 1 7 GLY H . . 2.540 2.183 2.165 2.202 . 0 0 "[ . 1 . 2]" 1
45 1 6 LYS HA 1 8 ILE H . . 4.220 3.396 3.260 3.469 . 0 0 "[ . 1 . 2]" 1
46 1 6 LYS HA 1 19 LEU MD1 . . 3.360 3.494 3.488 3.501 0.141 8 0 "[ . 1 . 2]" 1
47 1 6 LYS HA 1 19 LEU MD2 . . 3.640 3.687 3.680 3.697 0.057 11 0 "[ . 1 . 2]" 1
48 1 6 LYS HA 1 28 CYS HB3 . . 3.710 3.274 3.118 3.535 . 0 0 "[ . 1 . 2]" 1
49 1 6 LYS QB 1 7 GLY H . . 4.010 3.439 3.022 3.726 . 0 0 "[ . 1 . 2]" 1
50 1 6 LYS QG 1 7 GLY H . . 3.640 2.966 2.336 3.662 0.022 15 0 "[ . 1 . 2]" 1
51 1 7 GLY H 1 7 GLY HA2 . . 2.840 2.355 2.331 2.378 . 0 0 "[ . 1 . 2]" 1
52 1 7 GLY H 1 8 ILE H . . 3.320 2.706 2.611 2.764 . 0 0 "[ . 1 . 2]" 1
53 1 7 GLY H 1 28 CYS H . . 4.690 3.476 3.336 3.658 . 0 0 "[ . 1 . 2]" 1
54 1 7 GLY H 1 28 CYS HB2 . . 3.550 3.389 3.256 3.557 0.007 8 0 "[ . 1 . 2]" 1
55 1 7 GLY HA2 1 8 ILE H . . 4.310 3.424 3.335 3.454 . 0 0 "[ . 1 . 2]" 1
56 1 7 GLY HA2 1 27 VAL HB . . 3.680 3.470 3.351 3.549 . 0 0 "[ . 1 . 2]" 1
57 1 7 GLY HA2 1 27 VAL MG1 . . 3.820 3.846 3.837 3.854 0.034 6 0 "[ . 1 . 2]" 1
58 1 7 GLY HA2 1 27 VAL MG2 . . 3.900 3.897 3.838 3.910 0.010 13 0 "[ . 1 . 2]" 1
59 1 7 GLY HA3 1 8 ILE H . . 3.900 3.086 3.039 3.213 . 0 0 "[ . 1 . 2]" 1
60 1 8 ILE H 1 8 ILE HB . . 2.740 2.611 2.589 2.626 . 0 0 "[ . 1 . 2]" 1
61 1 8 ILE H 1 8 ILE MD . . 3.920 3.335 3.213 3.515 . 0 0 "[ . 1 . 2]" 1
62 1 8 ILE H 1 8 ILE HG12 . . 2.990 2.185 2.111 2.371 . 0 0 "[ . 1 . 2]" 1
63 1 8 ILE H 1 8 ILE HG13 . . 3.770 3.653 3.605 3.779 0.009 13 0 "[ . 1 . 2]" 1
64 1 8 ILE H 1 8 ILE MG . . 3.920 3.804 3.796 3.822 . 0 0 "[ . 1 . 2]" 1
65 1 8 ILE H 1 28 CYS H . . 3.780 3.466 3.258 3.564 . 0 0 "[ . 1 . 2]" 1
66 1 8 ILE H 1 28 CYS HB2 . . 3.700 3.097 2.940 3.272 . 0 0 "[ . 1 . 2]" 1
67 1 8 ILE HA 1 9 LYS H . . 2.680 2.158 2.139 2.191 . 0 0 "[ . 1 . 2]" 1
68 1 8 ILE HB 1 9 LYS H . . 4.460 4.071 3.936 4.203 . 0 0 "[ . 1 . 2]" 1
69 1 8 ILE MD 1 9 LYS H . . 3.890 3.670 3.580 3.830 . 0 0 "[ . 1 . 2]" 1
70 1 8 ILE MG 1 9 LYS H . . 2.970 2.560 2.409 2.780 . 0 0 "[ . 1 . 2]" 1
71 1 9 LYS H 1 9 LYS HB2 . . 2.970 2.600 2.486 2.691 . 0 0 "[ . 1 . 2]" 1
72 1 9 LYS H 1 9 LYS HB3 . . 3.700 3.589 3.582 3.592 . 0 0 "[ . 1 . 2]" 1
73 1 9 LYS H 1 9 LYS QD . . 4.060 3.881 2.923 4.062 0.002 12 0 "[ . 1 . 2]" 1
74 1 9 LYS H 1 9 LYS HG2 . . 3.440 2.145 1.963 2.328 . 0 0 "[ . 1 . 2]" 1
75 1 9 LYS H 1 9 LYS HG3 . . 3.780 3.025 2.711 3.520 . 0 0 "[ . 1 . 2]" 1
76 1 9 LYS H 1 27 VAL HA . . 5.270 4.340 4.281 4.500 . 0 0 "[ . 1 . 2]" 1
77 1 9 LYS HA 1 10 CYS H . . 2.580 2.210 2.183 2.230 . 0 0 "[ . 1 . 2]" 1
78 1 9 LYS HA 1 28 CYS H . . 4.350 3.794 3.714 4.012 . 0 0 "[ . 1 . 2]" 1
79 1 9 LYS HB2 1 10 CYS H . . 4.770 3.993 3.897 4.120 . 0 0 "[ . 1 . 2]" 1
80 1 9 LYS HB2 1 11 ASN H . . 5.020 3.861 3.727 4.037 . 0 0 "[ . 1 . 2]" 1
81 1 9 LYS HB3 1 10 CYS H . . 3.830 2.991 2.919 3.108 . 0 0 "[ . 1 . 2]" 1
82 1 9 LYS HB3 1 11 ASN H . . 3.730 2.782 2.649 3.418 . 0 0 "[ . 1 . 2]" 1
83 1 9 LYS QD 1 10 CYS H . . 4.240 3.865 3.548 4.214 . 0 0 "[ . 1 . 2]" 1
84 1 10 CYS H 1 10 CYS HB3 . . 4.020 2.895 2.801 3.160 . 0 0 "[ . 1 . 2]" 1
85 1 10 CYS H 1 27 VAL HA . . 3.320 2.275 2.164 2.496 . 0 0 "[ . 1 . 2]" 1
86 1 10 CYS HA 1 10 CYS HB2 . . 3.130 2.358 2.312 2.498 . 0 0 "[ . 1 . 2]" 1
87 1 10 CYS HA 1 10 CYS HB3 . . 2.960 2.565 2.410 2.627 . 0 0 "[ . 1 . 2]" 1
88 1 10 CYS HA 1 11 ASN H . . 3.620 3.032 2.577 3.182 . 0 0 "[ . 1 . 2]" 1
89 1 10 CYS HA 1 12 ASP H . . 4.540 3.278 3.132 3.735 . 0 0 "[ . 1 . 2]" 1
90 1 10 CYS HA 1 13 ILE H . . 3.840 3.431 2.852 3.841 0.001 10 0 "[ . 1 . 2]" 1
91 1 10 CYS HA 1 13 ILE MG . . 3.530 2.377 1.923 2.855 . 0 0 "[ . 1 . 2]" 1
92 1 11 ASN H 1 11 ASN QB . . 3.170 2.336 2.171 2.749 . 0 0 "[ . 1 . 2]" 1
93 1 11 ASN H 1 12 ASP H . . 3.170 2.621 2.384 2.713 . 0 0 "[ . 1 . 2]" 1
94 1 11 ASN HA 1 12 ASP H . . 3.880 3.453 3.421 3.503 . 0 0 "[ . 1 . 2]" 1
95 1 11 ASN QB 1 12 ASP H . . 3.460 3.124 2.906 3.503 0.043 18 0 "[ . 1 . 2]" 1
96 1 12 ASP H 1 12 ASP HB2 . . 3.950 3.230 2.509 3.916 . 0 0 "[ . 1 . 2]" 1
97 1 12 ASP H 1 12 ASP HB3 . . 3.640 3.194 2.709 3.700 0.060 5 0 "[ . 1 . 2]" 1
98 1 12 ASP H 1 13 ILE H . . 2.950 2.103 1.896 2.376 . 0 0 "[ . 1 . 2]" 1
99 1 12 ASP HA 1 13 ILE H . . 4.170 3.509 3.052 3.571 . 0 0 "[ . 1 . 2]" 1
100 1 13 ILE H 1 13 ILE HB . . 3.600 2.647 2.548 3.204 . 0 0 "[ . 1 . 2]" 1
101 1 13 ILE H 1 13 ILE HG12 . . 5.500 4.608 4.504 4.792 . 0 0 "[ . 1 . 2]" 1
102 1 13 ILE H 1 13 ILE HG13 . . 5.500 4.443 4.393 4.555 . 0 0 "[ . 1 . 2]" 1
103 1 13 ILE H 1 13 ILE MG . . 3.730 2.058 1.926 2.315 . 0 0 "[ . 1 . 2]" 1
104 1 13 ILE HA 1 14 HIS H . . 2.770 2.238 2.220 2.272 . 0 0 "[ . 1 . 2]" 1
105 1 13 ILE HB 1 14 HIS H . . 4.350 4.050 3.967 4.093 . 0 0 "[ . 1 . 2]" 1
106 1 13 ILE MD 1 14 HIS H . . 4.310 3.492 2.077 3.985 . 0 0 "[ . 1 . 2]" 1
107 1 13 ILE HG12 1 14 HIS H . . 3.900 3.088 2.551 3.893 . 0 0 "[ . 1 . 2]" 1
108 1 13 ILE HG13 1 14 HIS H . . 3.780 2.216 1.989 2.622 . 0 0 "[ . 1 . 2]" 1
109 1 13 ILE MG 1 14 HIS H . . 3.970 3.637 3.609 3.658 . 0 0 "[ . 1 . 2]" 1
110 1 14 HIS H 1 14 HIS QB . . 2.930 2.448 2.231 2.783 . 0 0 "[ . 1 . 2]" 1
111 1 14 HIS HA 1 15 CYS H . . 3.440 2.323 2.285 2.354 . 0 0 "[ . 1 . 2]" 1
112 1 14 HIS QB 1 15 CYS H . . 3.210 2.806 2.527 3.233 0.023 11 0 "[ . 1 . 2]" 1
113 1 15 CYS H 1 15 CYS HB2 . . 3.020 2.813 2.806 2.819 . 0 0 "[ . 1 . 2]" 1
114 1 15 CYS H 1 15 CYS HB3 . . 4.130 3.638 3.637 3.640 . 0 0 "[ . 1 . 2]" 1
115 1 15 CYS HA 1 16 CYS H . . 2.640 2.314 2.304 2.332 . 0 0 "[ . 1 . 2]" 1
116 1 15 CYS HB2 1 19 LEU HB2 . . 3.430 2.314 2.209 2.538 . 0 0 "[ . 1 . 2]" 1
117 1 15 CYS HB2 1 19 LEU HB3 . . 3.440 3.263 3.139 3.432 . 0 0 "[ . 1 . 2]" 1
118 1 15 CYS HB3 1 16 CYS H . . 3.390 2.792 2.747 2.815 . 0 0 "[ . 1 . 2]" 1
119 1 15 CYS HB3 1 19 LEU HB2 . . 2.670 2.308 2.192 2.518 . 0 0 "[ . 1 . 2]" 1
120 1 15 CYS HB3 1 19 LEU HB3 . . 3.180 2.996 2.892 3.162 . 0 0 "[ . 1 . 2]" 1
121 1 15 CYS HB3 1 19 LEU MD1 . . 3.670 2.549 2.478 2.641 . 0 0 "[ . 1 . 2]" 1
122 1 16 CYS H 1 16 CYS HB2 . . 3.020 2.160 2.156 2.164 . 0 0 "[ . 1 . 2]" 1
123 1 16 CYS H 1 16 CYS HB3 . . 4.030 3.474 3.470 3.477 . 0 0 "[ . 1 . 2]" 1
124 1 16 CYS H 1 19 LEU HB2 . . 4.740 3.640 3.557 3.690 . 0 0 "[ . 1 . 2]" 1
125 1 16 CYS H 1 19 LEU MD1 . . 3.380 2.905 2.839 2.956 . 0 0 "[ . 1 . 2]" 1
126 1 16 CYS HA 1 16 CYS HB3 . . 3.120 2.698 2.696 2.699 . 0 0 "[ . 1 . 2]" 1
127 1 16 CYS HA 1 17 SER H . . 2.850 2.313 2.297 2.342 . 0 0 "[ . 1 . 2]" 1
128 1 16 CYS HB2 1 17 SER H . . 4.070 4.064 4.015 4.092 0.022 12 0 "[ . 1 . 2]" 1
129 1 16 CYS HB2 1 19 LEU MD1 . . 3.040 3.131 3.123 3.137 0.097 9 0 "[ . 1 . 2]" 1
130 1 16 CYS HB2 1 19 LEU HG . . 4.370 4.433 4.426 4.441 0.071 12 0 "[ . 1 . 2]" 1
131 1 16 CYS HB3 1 17 SER H . . 3.010 2.769 2.691 2.815 . 0 0 "[ . 1 . 2]" 1
132 1 16 CYS HB3 1 19 LEU MD1 . . 4.350 4.312 4.274 4.346 . 0 0 "[ . 1 . 2]" 1
133 1 17 SER H 1 17 SER QB . . 2.900 2.445 2.132 2.794 . 0 0 "[ . 1 . 2]" 1
134 1 17 SER HA 1 18 GLY H . . 2.600 2.152 2.142 2.173 . 0 0 "[ . 1 . 2]" 1
135 1 17 SER HA 1 19 LEU H . . 3.940 3.603 3.517 3.640 . 0 0 "[ . 1 . 2]" 1
136 1 17 SER QB 1 18 GLY H . . 3.730 3.557 3.385 3.784 0.054 11 0 "[ . 1 . 2]" 1
137 1 18 GLY H 1 18 GLY HA3 . . 2.900 2.951 2.943 2.957 0.057 10 0 "[ . 1 . 2]" 1
138 1 18 GLY H 1 19 LEU H . . 3.210 2.161 1.971 2.379 . 0 0 "[ . 1 . 2]" 1
139 1 18 GLY HA2 1 19 LEU H . . 4.450 3.414 3.378 3.450 . 0 0 "[ . 1 . 2]" 1
140 1 18 GLY HA3 1 19 LEU H . . 4.450 3.106 3.046 3.159 . 0 0 "[ . 1 . 2]" 1
141 1 19 LEU H 1 19 LEU HB2 . . 3.130 2.497 2.421 2.566 . 0 0 "[ . 1 . 2]" 1
142 1 19 LEU H 1 19 LEU HB3 . . 3.810 3.693 3.647 3.736 . 0 0 "[ . 1 . 2]" 1
143 1 19 LEU H 1 19 LEU MD1 . . 4.520 3.904 3.851 3.983 . 0 0 "[ . 1 . 2]" 1
144 1 19 LEU H 1 19 LEU MD2 . . 4.610 3.923 3.854 3.990 . 0 0 "[ . 1 . 2]" 1
145 1 19 LEU H 1 19 LEU HG . . 3.970 3.007 2.935 3.131 . 0 0 "[ . 1 . 2]" 1
146 1 19 LEU HA 1 19 LEU HB3 . . 2.780 2.502 2.482 2.523 . 0 0 "[ . 1 . 2]" 1
147 1 19 LEU HA 1 19 LEU MD2 . . 3.200 1.965 1.958 1.970 . 0 0 "[ . 1 . 2]" 1
148 1 19 LEU HA 1 19 LEU HG . . 3.720 2.989 2.955 3.036 . 0 0 "[ . 1 . 2]" 1
149 1 19 LEU HA 1 20 LYS H . . 2.750 2.313 2.262 2.374 . 0 0 "[ . 1 . 2]" 1
150 1 19 LEU HA 1 31 GLY H . . 3.270 2.983 2.231 3.269 . 0 0 "[ . 1 . 2]" 1
151 1 19 LEU HB2 1 20 LYS H . . 4.240 3.838 3.742 3.971 . 0 0 "[ . 1 . 2]" 1
152 1 19 LEU HB2 1 28 CYS HB3 . . 3.830 3.798 3.710 3.836 0.006 11 0 "[ . 1 . 2]" 1
153 1 19 LEU HB3 1 20 LYS H . . 2.920 2.635 2.475 2.787 . 0 0 "[ . 1 . 2]" 1
154 1 19 LEU HB3 1 28 CYS HB3 . . 2.890 2.798 2.707 2.889 . 0 0 "[ . 1 . 2]" 1
155 1 19 LEU HB3 1 29 VAL H . . 3.880 3.477 3.126 3.784 . 0 0 "[ . 1 . 2]" 1
156 1 19 LEU MD1 1 20 LYS H . . 5.500 4.610 4.459 4.725 . 0 0 "[ . 1 . 2]" 1
157 1 19 LEU MD1 1 28 CYS HB2 . . 3.780 3.610 3.466 3.682 . 0 0 "[ . 1 . 2]" 1
158 1 19 LEU MD1 1 28 CYS HB3 . . 2.950 2.900 2.851 2.960 0.010 6 0 "[ . 1 . 2]" 1
159 1 19 LEU MD2 1 20 LYS H . . 4.270 3.229 3.168 3.329 . 0 0 "[ . 1 . 2]" 1
160 1 19 LEU MD2 1 28 CYS HB3 . . 3.960 3.787 3.655 3.838 . 0 0 "[ . 1 . 2]" 1
161 1 19 LEU MD2 1 29 VAL H . . 4.830 4.045 3.649 4.292 . 0 0 "[ . 1 . 2]" 1
162 1 19 LEU MD2 1 30 LYS H . . 4.130 3.809 3.355 4.130 . 0 0 "[ . 1 . 2]" 1
163 1 19 LEU MD2 1 30 LYS HA . . 3.010 2.191 2.003 2.568 . 0 0 "[ . 1 . 2]" 1
164 1 19 LEU MD2 1 31 GLY H . . 4.650 3.059 2.414 3.702 . 0 0 "[ . 1 . 2]" 1
165 1 20 LYS H 1 20 LYS QB . . 3.290 2.460 2.276 3.045 . 0 0 "[ . 1 . 2]" 1
166 1 20 LYS H 1 20 LYS QG . . 3.600 2.914 2.177 3.302 . 0 0 "[ . 1 . 2]" 1
167 1 20 LYS H 1 28 CYS HA . . 5.000 4.645 4.376 4.846 . 0 0 "[ . 1 . 2]" 1
168 1 20 LYS H 1 29 VAL H . . 3.310 2.977 2.697 3.147 . 0 0 "[ . 1 . 2]" 1
169 1 20 LYS H 1 29 VAL MG2 . . 3.880 3.186 2.842 3.689 . 0 0 "[ . 1 . 2]" 1
170 1 20 LYS HA 1 21 CYS H . . 2.750 2.243 2.167 2.282 . 0 0 "[ . 1 . 2]" 1
171 1 20 LYS QB 1 21 CYS H . . 3.260 2.853 2.707 3.140 . 0 0 "[ . 1 . 2]" 1
172 1 21 CYS H 1 21 CYS HB2 . . 3.160 2.956 2.873 2.984 . 0 0 "[ . 1 . 2]" 1
173 1 21 CYS H 1 21 CYS HB3 . . 3.100 2.360 2.313 2.378 . 0 0 "[ . 1 . 2]" 1
174 1 21 CYS HA 1 22 ASP H . . 3.320 2.219 2.200 2.234 . 0 0 "[ . 1 . 2]" 1
175 1 22 ASP H 1 22 ASP HB2 . . 2.900 2.224 2.203 2.255 . 0 0 "[ . 1 . 2]" 1
176 1 22 ASP H 1 22 ASP HB3 . . 3.020 2.889 2.847 2.917 . 0 0 "[ . 1 . 2]" 1
177 1 22 ASP H 1 27 VAL H . . 3.640 3.667 3.609 3.684 0.044 19 0 "[ . 1 . 2]" 1
178 1 22 ASP H 1 27 VAL MG2 . . 5.440 3.977 3.914 4.025 . 0 0 "[ . 1 . 2]" 1
179 1 22 ASP H 1 28 CYS HA . . 4.160 2.668 2.515 2.741 . 0 0 "[ . 1 . 2]" 1
180 1 22 ASP H 1 29 VAL MG1 . . 4.450 3.591 3.382 3.824 . 0 0 "[ . 1 . 2]" 1
181 1 22 ASP H 1 29 VAL MG2 . . 3.940 2.877 2.621 3.165 . 0 0 "[ . 1 . 2]" 1
182 1 22 ASP HA 1 22 ASP HB2 . . 3.040 2.637 2.615 2.649 . 0 0 "[ . 1 . 2]" 1
183 1 22 ASP HA 1 23 SER H . . 2.680 2.176 2.163 2.181 . 0 0 "[ . 1 . 2]" 1
184 1 22 ASP HB2 1 27 VAL H . . 3.920 3.704 3.642 3.789 . 0 0 "[ . 1 . 2]" 1
185 1 22 ASP HB2 1 29 VAL MG1 . . 3.150 2.345 2.013 2.744 . 0 0 "[ . 1 . 2]" 1
186 1 22 ASP HB2 1 29 VAL MG2 . . 3.080 2.215 1.981 2.451 . 0 0 "[ . 1 . 2]" 1
187 1 22 ASP HB3 1 25 ARG H . . 3.690 2.784 2.662 2.871 . 0 0 "[ . 1 . 2]" 1
188 1 22 ASP HB3 1 25 ARG HB2 . . 3.220 2.582 2.488 2.641 . 0 0 "[ . 1 . 2]" 1
189 1 22 ASP HB3 1 26 LYS H . . 3.510 3.482 3.445 3.506 . 0 0 "[ . 1 . 2]" 1
190 1 22 ASP HB3 1 27 VAL H . . 2.990 2.291 2.216 2.418 . 0 0 "[ . 1 . 2]" 1
191 1 22 ASP HB3 1 29 VAL MG1 . . 3.940 3.376 3.203 3.663 . 0 0 "[ . 1 . 2]" 1
192 1 22 ASP HB3 1 29 VAL MG2 . . 4.190 3.781 3.609 4.019 . 0 0 "[ . 1 . 2]" 1
193 1 23 SER H 1 23 SER HA . . 3.080 2.857 2.852 2.860 . 0 0 "[ . 1 . 2]" 1
194 1 23 SER H 1 23 SER QB . . 3.520 2.398 2.193 2.850 . 0 0 "[ . 1 . 2]" 1
195 1 23 SER H 1 24 LYS H . . 3.520 2.508 2.500 2.527 . 0 0 "[ . 1 . 2]" 1
196 1 23 SER HA 1 24 LYS H . . 3.980 3.370 3.367 3.372 . 0 0 "[ . 1 . 2]" 1
197 1 23 SER QB 1 24 LYS H . . 4.430 3.333 3.160 3.743 . 0 0 "[ . 1 . 2]" 1
198 1 23 SER QB 1 26 LYS H . . 5.150 4.925 4.843 5.007 . 0 0 "[ . 1 . 2]" 1
199 1 24 LYS H 1 24 LYS QB . . 2.880 2.365 2.178 2.557 . 0 0 "[ . 1 . 2]" 1
200 1 24 LYS H 1 24 LYS QD . . 4.620 4.202 2.851 4.509 . 0 0 "[ . 1 . 2]" 1
201 1 24 LYS H 1 24 LYS HG2 . . 3.990 3.256 2.501 4.376 0.386 17 0 "[ . 1 . 2]" 1
202 1 24 LYS H 1 25 ARG H . . 2.960 2.395 2.381 2.421 . 0 0 "[ . 1 . 2]" 1
203 1 24 LYS H 1 26 LYS H . . 4.350 3.378 3.370 3.392 . 0 0 "[ . 1 . 2]" 1
204 1 24 LYS HA 1 25 ARG H . . 4.900 3.542 3.539 3.547 . 0 0 "[ . 1 . 2]" 1
205 1 24 LYS QB 1 25 ARG H . . 3.140 2.544 2.480 2.691 . 0 0 "[ . 1 . 2]" 1
206 1 25 ARG H 1 25 ARG HB2 . . 3.010 2.508 2.442 2.659 . 0 0 "[ . 1 . 2]" 1
207 1 25 ARG H 1 25 ARG HB3 . . 4.120 3.672 3.653 3.699 . 0 0 "[ . 1 . 2]" 1
208 1 25 ARG H 1 25 ARG QG . . 3.080 2.679 2.400 2.827 . 0 0 "[ . 1 . 2]" 1
209 1 25 ARG H 1 26 LYS H . . 3.010 2.289 2.281 2.309 . 0 0 "[ . 1 . 2]" 1
210 1 25 ARG HA 1 26 LYS H . . 4.380 3.233 3.216 3.241 . 0 0 "[ . 1 . 2]" 1
211 1 25 ARG HB2 1 25 ARG HD2 . . 4.230 3.191 2.364 3.954 . 0 0 "[ . 1 . 2]" 1
212 1 25 ARG HB2 1 26 LYS H . . 3.960 3.609 3.598 3.647 . 0 0 "[ . 1 . 2]" 1
213 1 25 ARG HB2 1 27 VAL H . . 3.770 3.325 3.205 3.392 . 0 0 "[ . 1 . 2]" 1
214 1 25 ARG HB3 1 25 ARG HD2 . . 4.320 2.671 2.031 3.618 . 0 0 "[ . 1 . 2]" 1
215 1 25 ARG HB3 1 27 VAL MG2 . . 3.330 2.147 2.045 2.361 . 0 0 "[ . 1 . 2]" 1
216 1 26 LYS H 1 26 LYS HA . . 2.670 2.279 2.278 2.280 . 0 0 "[ . 1 . 2]" 1
217 1 26 LYS H 1 26 LYS HB2 . . 4.390 3.507 3.351 3.655 . 0 0 "[ . 1 . 2]" 1
218 1 26 LYS H 1 26 LYS HB3 . . 3.920 4.015 3.953 4.056 0.136 18 0 "[ . 1 . 2]" 1
219 1 26 LYS H 1 26 LYS HG2 . . 4.620 3.563 2.541 4.357 . 0 0 "[ . 1 . 2]" 1
220 1 26 LYS H 1 26 LYS HG3 . . 3.660 2.989 2.498 4.274 0.614 10 2 "[ - . + . 2]" 1
221 1 26 LYS H 1 27 VAL H . . 3.450 2.825 2.790 2.841 . 0 0 "[ . 1 . 2]" 1
222 1 26 LYS HA 1 27 VAL H . . 3.080 2.768 2.749 2.802 . 0 0 "[ . 1 . 2]" 1
223 1 26 LYS HB2 1 27 VAL H . . 4.900 4.257 4.214 4.301 . 0 0 "[ . 1 . 2]" 1
224 1 26 LYS HB3 1 27 VAL H . . 4.680 4.446 4.386 4.510 . 0 0 "[ . 1 . 2]" 1
225 1 27 VAL H 1 27 VAL MG1 . . 3.820 3.253 3.212 3.307 . 0 0 "[ . 1 . 2]" 1
226 1 27 VAL H 1 27 VAL MG2 . . 3.230 2.350 2.314 2.424 . 0 0 "[ . 1 . 2]" 1
227 1 27 VAL HA 1 27 VAL HB . . 3.060 2.517 2.502 2.540 . 0 0 "[ . 1 . 2]" 1
228 1 27 VAL HA 1 28 CYS H . . 2.770 2.393 2.280 2.447 . 0 0 "[ . 1 . 2]" 1
229 1 27 VAL HB 1 28 CYS H . . 3.140 2.402 2.273 2.700 . 0 0 "[ . 1 . 2]" 1
230 1 27 VAL MG1 1 28 CYS H . . 3.860 3.512 3.437 3.645 . 0 0 "[ . 1 . 2]" 1
231 1 27 VAL MG2 1 28 CYS H . . 4.140 3.606 3.496 3.761 . 0 0 "[ . 1 . 2]" 1
232 1 28 CYS H 1 28 CYS HB2 . . 2.970 2.434 2.394 2.528 . 0 0 "[ . 1 . 2]" 1
233 1 28 CYS H 1 28 CYS HB3 . . 3.880 3.614 3.594 3.633 . 0 0 "[ . 1 . 2]" 1
234 1 28 CYS HA 1 29 VAL H . . 2.550 2.221 2.190 2.320 . 0 0 "[ . 1 . 2]" 1
235 1 28 CYS HB2 1 29 VAL H . . 5.500 4.020 3.826 4.106 . 0 0 "[ . 1 . 2]" 1
236 1 28 CYS HB3 1 29 VAL H . . 3.830 2.949 2.637 3.068 . 0 0 "[ . 1 . 2]" 1
237 1 29 VAL H 1 29 VAL MG1 . . 3.610 3.160 3.034 3.349 . 0 0 "[ . 1 . 2]" 1
238 1 29 VAL H 1 29 VAL MG2 . . 2.910 2.244 1.968 2.400 . 0 0 "[ . 1 . 2]" 1
239 1 29 VAL HA 1 29 VAL HB . . 3.030 2.498 2.441 2.537 . 0 0 "[ . 1 . 2]" 1
240 1 29 VAL HA 1 30 LYS H . . 3.010 2.462 2.236 2.562 . 0 0 "[ . 1 . 2]" 1
241 1 29 VAL HB 1 30 LYS H . . 2.890 2.252 2.035 2.837 . 0 0 "[ . 1 . 2]" 1
242 1 29 VAL MG1 1 30 LYS H . . 4.410 3.532 3.414 3.771 . 0 0 "[ . 1 . 2]" 1
243 1 29 VAL MG2 1 30 LYS H . . 4.170 3.419 3.169 3.798 . 0 0 "[ . 1 . 2]" 1
244 1 30 LYS H 1 30 LYS HB2 . . 3.310 2.377 2.176 2.624 . 0 0 "[ . 1 . 2]" 1
245 1 30 LYS H 1 30 LYS HB3 . . 3.020 2.743 2.504 3.477 0.457 18 0 "[ . 1 . 2]" 1
246 1 30 LYS H 1 30 LYS QG . . 4.550 3.912 3.073 4.005 . 0 0 "[ . 1 . 2]" 1
247 1 30 LYS HA 1 31 GLY H . . 2.830 2.211 2.155 2.431 . 0 0 "[ . 1 . 2]" 1
248 1 30 LYS QG 1 31 GLY H . . 4.140 2.745 2.079 4.064 . 0 0 "[ . 1 . 2]" 1
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