NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654957 |
6zze   |
34547 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6zze
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 460
_Distance_constraint_stats_list.Viol_count 1980
_Distance_constraint_stats_list.Viol_total 4680.349
_Distance_constraint_stats_list.Viol_max 1.657
_Distance_constraint_stats_list.Viol_rms 0.0928
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0254
_Distance_constraint_stats_list.Viol_average_violations_only 0.1182
_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 MET 0.039 0.039 6 0 "[ . 1 . 2]"
1 2 LEU 8.463 0.168 10 0 "[ . 1 . 2]"
1 3 LYS 18.580 0.907 6 8 "[*** .+ -* .* *]"
1 4 CYS 11.139 0.904 3 8 "[*-+ .* ** .* *]"
1 5 TYR 3.035 0.160 10 0 "[ . 1 . 2]"
1 6 THR 10.402 0.331 7 0 "[ . 1 . 2]"
1 7 CYS 7.673 0.331 7 0 "[ . 1 . 2]"
1 8 LYS 5.784 0.735 12 2 "[ . - 1 + . 2]"
1 9 GLU 2.320 0.735 12 2 "[ . - 1 + . 2]"
1 10 PRO 3.839 0.472 6 0 "[ . 1 . 2]"
1 11 MET 2.817 0.472 6 0 "[ . 1 . 2]"
1 13 SER 3.100 0.816 13 2 "[ - 1 + . 2]"
1 14 ALA 3.100 0.816 13 2 "[ - 1 + . 2]"
1 15 SER 2.889 0.297 11 0 "[ . 1 . 2]"
1 16 CYS 0.394 0.116 11 0 "[ . 1 . 2]"
1 17 ARG 0.507 0.057 17 0 "[ . 1 . 2]"
1 18 THR 1.080 0.088 15 0 "[ . 1 . 2]"
1 19 ILE 2.152 0.256 18 0 "[ . 1 . 2]"
1 20 THR 5.360 0.121 5 0 "[ . 1 . 2]"
1 21 ARG 8.220 0.907 6 5 "[- .+ ** . *]"
1 22 CYS 8.198 0.796 10 5 "[ * .* -+ . *]"
1 23 LYS 2.118 0.179 7 0 "[ . 1 . 2]"
1 24 PRO 9.084 0.282 15 0 "[ . 1 . 2]"
1 25 GLU 12.883 0.282 15 0 "[ . 1 . 2]"
1 26 ASP 3.965 0.160 1 0 "[ . 1 . 2]"
1 27 THR 0.935 0.068 20 0 "[ . 1 . 2]"
1 28 ALA 9.167 0.217 3 0 "[ . 1 . 2]"
1 29 CYS 0.961 0.095 7 0 "[ . 1 . 2]"
1 30 MET 1.267 0.141 3 0 "[ . 1 . 2]"
1 31 THR 1.745 0.135 6 0 "[ . 1 . 2]"
1 32 THR 3.288 0.182 16 0 "[ . 1 . 2]"
1 34 VAL 5.147 0.254 6 0 "[ . 1 . 2]"
1 35 THR 5.147 0.254 6 0 "[ . 1 . 2]"
1 38 ALA 0.630 0.199 16 0 "[ . 1 . 2]"
1 39 GLU 0.636 0.199 16 0 "[ . 1 . 2]"
1 40 TYR 0.005 0.005 8 0 "[ . 1 . 2]"
1 41 PRO 0.368 0.104 8 0 "[ . 1 . 2]"
1 42 PHE 2.184 0.456 10 0 "[ . 1 . 2]"
1 43 ASN 2.698 0.456 10 0 "[ . 1 . 2]"
1 44 GLN 2.782 0.485 10 0 "[ . 1 . 2]"
1 46 PRO 0.045 0.045 2 0 "[ . 1 . 2]"
1 47 VAL 1.361 0.456 7 0 "[ . 1 . 2]"
1 48 VAL 1.836 0.182 16 0 "[ . 1 . 2]"
1 49 THR 1.637 0.140 17 0 "[ . 1 . 2]"
1 50 ARG 5.539 0.279 6 0 "[ . 1 . 2]"
1 51 SER 5.114 0.279 6 0 "[ . 1 . 2]"
1 52 CYS 3.370 0.182 11 0 "[ . 1 . 2]"
1 53 SER 7.710 0.217 3 0 "[ . 1 . 2]"
1 54 SER 3.390 0.106 16 0 "[ . 1 . 2]"
1 55 SER 3.289 0.127 3 0 "[ . 1 . 2]"
1 56 CYS 2.343 0.127 3 0 "[ . 1 . 2]"
1 57 VAL 0.365 0.073 13 0 "[ . 1 . 2]"
1 58 ALA 9.066 0.433 1 0 "[ . 1 . 2]"
1 59 THR 10.551 0.785 13 8 "[* **.- * + * * 2]"
1 60 ASP 9.282 0.491 15 0 "[ . 1 . 2]"
1 61 PRO 4.193 0.227 14 0 "[ . 1 . 2]"
1 62 ASP 5.868 0.515 15 2 "[ . 1- + 2]"
1 63 SER 6.274 0.430 13 0 "[ . 1 . 2]"
1 64 ILE 14.782 0.883 9 5 "[ *. +* -* 2]"
1 65 GLY 11.912 0.883 9 5 "[ *. +* -* 2]"
1 66 ALA 10.178 0.240 17 0 "[ . 1 . 2]"
1 67 ALA 6.773 0.240 17 0 "[ . 1 . 2]"
1 68 HIS 4.035 0.254 15 0 "[ . 1 . 2]"
1 69 LEU 8.623 0.532 7 1 "[ . + 1 . 2]"
1 70 ILE 10.104 0.785 13 8 "[* **.- * + * * 2]"
1 71 PHE 0.653 0.074 16 0 "[ . 1 . 2]"
1 72 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 CYS 0.148 0.038 20 0 "[ . 1 . 2]"
1 74 PHE 1.407 0.089 18 0 "[ . 1 . 2]"
1 75 ARG 27.357 1.657 3 13 "[ + *-***** * *** *2]"
1 76 ASP 6.280 0.189 16 0 "[ . 1 . 2]"
1 77 LEU 4.044 0.197 13 0 "[ . 1 . 2]"
1 78 CYS 4.934 0.180 4 0 "[ . 1 . 2]"
1 79 ASN 3.133 0.253 19 0 "[ . 1 . 2]"
1 80 SER 1.483 0.253 19 0 "[ . 1 . 2]"
1 81 GLU 1.375 0.388 9 0 "[ . 1 . 2]"
1 82 LEU 12.456 0.919 9 9 "[** *-* +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 LEU MD2 1 75 ARG H . . 3.830 3.835 3.683 3.890 0.060 18 0 "[ . 1 . 2]" 1
2 1 34 VAL HB 1 35 THR H . . 4.090 4.171 3.786 4.344 0.254 6 0 "[ . 1 . 2]" 1
3 1 35 THR H 1 35 THR MG . . 4.030 2.737 1.925 3.929 . 0 0 "[ . 1 . 2]" 1
4 1 34 VAL QG 1 35 THR H . . 4.130 3.313 2.918 3.705 . 0 0 "[ . 1 . 2]" 1
5 1 74 PHE H 1 75 ARG H . . 3.190 2.598 2.491 2.652 . 0 0 "[ . 1 . 2]" 1
6 1 74 PHE HA 1 75 ARG H . . 3.390 2.891 2.862 2.946 . 0 0 "[ . 1 . 2]" 1
7 1 74 PHE HB2 1 75 ARG H . . 4.410 4.155 4.060 4.222 . 0 0 "[ . 1 . 2]" 1
8 1 75 ARG H 1 75 ARG HB3 . . 3.750 3.784 3.756 3.806 0.056 8 0 "[ . 1 . 2]" 1
9 1 16 CYS HA 1 17 ARG H . . 3.390 2.419 2.243 2.805 . 0 0 "[ . 1 . 2]" 1
10 1 17 ARG H 1 18 THR H . . 3.750 3.636 2.415 3.807 0.057 17 0 "[ . 1 . 2]" 1
11 1 17 ARG H 1 17 ARG HB2 . . 3.870 2.831 2.554 2.975 . 0 0 "[ . 1 . 2]" 1
12 1 16 CYS H 1 17 ARG H . . 4.660 3.517 2.534 4.165 . 0 0 "[ . 1 . 2]" 1
13 1 60 ASP H 1 60 ASP HB2 . . 3.190 2.741 2.172 3.668 0.478 19 0 "[ . 1 . 2]" 1
14 1 59 THR HA 1 60 ASP H . . 2.750 2.353 2.141 2.810 0.060 11 0 "[ . 1 . 2]" 1
15 1 60 ASP H 1 60 ASP HB3 . . 3.320 3.390 2.727 3.660 0.340 7 0 "[ . 1 . 2]" 1
16 1 59 THR H 1 60 ASP H . . 4.030 4.017 3.032 4.521 0.491 15 0 "[ . 1 . 2]" 1
17 1 29 CYS HB3 1 30 MET H . . 4.600 2.418 2.176 2.562 . 0 0 "[ . 1 . 2]" 1
18 1 30 MET H 1 30 MET QB . . 3.580 2.619 2.589 2.719 . 0 0 "[ . 1 . 2]" 1
19 1 30 MET H 1 52 CYS HA . . 4.600 2.876 2.732 3.205 . 0 0 "[ . 1 . 2]" 1
20 1 29 CYS HA 1 30 MET H . . 3.150 2.415 2.370 2.526 . 0 0 "[ . 1 . 2]" 1
21 1 76 ASP H 1 76 ASP HB2 . . 2.730 2.702 2.432 2.787 0.057 13 0 "[ . 1 . 2]" 1
22 1 75 ARG HA 1 76 ASP H . . 2.450 2.191 2.180 2.198 . 0 0 "[ . 1 . 2]" 1
23 1 2 LEU MD2 1 76 ASP H . . 3.220 3.331 3.264 3.388 0.168 10 0 "[ . 1 . 2]" 1
24 1 75 ARG HB3 1 76 ASP H . . 2.940 3.074 3.044 3.129 0.189 16 0 "[ . 1 . 2]" 1
25 1 77 LEU H 1 77 LEU HG . . 3.680 3.086 2.962 3.182 . 0 0 "[ . 1 . 2]" 1
26 1 76 ASP HB2 1 77 LEU H . . 4.550 4.157 4.089 4.307 . 0 0 "[ . 1 . 2]" 1
27 1 4 CYS HA 1 77 LEU H . . 3.850 2.678 2.363 2.831 . 0 0 "[ . 1 . 2]" 1
28 1 77 LEU H 1 77 LEU HA . . 2.920 2.274 2.273 2.279 . 0 0 "[ . 1 . 2]" 1
29 1 3 LYS H 1 77 LEU H . . 4.350 4.154 3.986 4.356 0.006 3 0 "[ . 1 . 2]" 1
30 1 77 LEU H 1 77 LEU MD2 . . 3.540 2.448 2.209 2.608 . 0 0 "[ . 1 . 2]" 1
31 1 76 ASP HB3 1 77 LEU H . . 3.990 3.434 3.359 3.532 . 0 0 "[ . 1 . 2]" 1
32 1 76 ASP HA 1 77 LEU H . . 2.690 2.142 2.139 2.146 . 0 0 "[ . 1 . 2]" 1
33 1 27 THR HB 1 28 ALA H . . 3.780 3.717 3.684 3.769 . 0 0 "[ . 1 . 2]" 1
34 1 28 ALA H 1 28 ALA MB . . 3.090 2.446 2.386 2.496 . 0 0 "[ . 1 . 2]" 1
35 1 27 THR H 1 28 ALA H . . 2.650 1.819 1.761 1.862 . 0 0 "[ . 1 . 2]" 1
36 1 27 THR MG 1 28 ALA H . . 4.110 3.934 3.851 4.042 . 0 0 "[ . 1 . 2]" 1
37 1 2 LEU MD1 1 28 ALA H . . 3.560 3.236 3.096 3.433 . 0 0 "[ . 1 . 2]" 1
38 1 26 ASP QB 1 28 ALA H . . 3.800 3.451 3.395 3.500 . 0 0 "[ . 1 . 2]" 1
39 1 40 TYR H 1 40 TYR HB3 . . 3.920 3.399 2.745 3.749 . 0 0 "[ . 1 . 2]" 1
40 1 39 GLU HA 1 40 TYR H . . 3.520 2.971 2.151 3.525 0.005 8 0 "[ . 1 . 2]" 1
41 1 39 GLU QB 1 40 TYR H . . 4.280 2.638 1.932 3.820 . 0 0 "[ . 1 . 2]" 1
42 1 6 THR HB 1 7 CYS H . . 3.150 3.345 3.225 3.481 0.331 7 0 "[ . 1 . 2]" 1
43 1 6 THR MG 1 7 CYS H . . 4.070 4.226 4.181 4.276 0.206 20 0 "[ . 1 . 2]" 1
44 1 7 CYS H 1 50 ARG QB . . 4.080 3.558 3.114 3.716 . 0 0 "[ . 1 . 2]" 1
45 1 7 CYS H 1 50 ARG H . . 3.880 3.862 3.665 3.942 0.062 4 0 "[ . 1 . 2]" 1
46 1 6 THR HA 1 7 CYS H . . 3.390 2.150 2.141 2.166 . 0 0 "[ . 1 . 2]" 1
47 1 61 PRO HD2 1 62 ASP H . . 3.530 2.905 2.646 3.521 . 0 0 "[ . 1 . 2]" 1
48 1 62 ASP H 1 62 ASP HB2 . . 3.070 2.672 2.198 3.585 0.515 15 2 "[ . 1- + 2]" 1
49 1 61 PRO HB2 1 62 ASP H . . 4.010 3.279 1.929 3.867 . 0 0 "[ . 1 . 2]" 1
50 1 61 PRO HD3 1 62 ASP H . . 4.190 3.966 3.836 4.247 0.057 17 0 "[ . 1 . 2]" 1
51 1 61 PRO HA 1 62 ASP H . . 3.300 3.452 3.353 3.527 0.227 14 0 "[ . 1 . 2]" 1
52 1 62 ASP H 1 62 ASP HB3 . . 3.570 3.356 2.325 3.608 0.038 20 0 "[ . 1 . 2]" 1
53 1 61 PRO QG 1 62 ASP H . . 3.790 2.536 1.747 3.103 . 0 0 "[ . 1 . 2]" 1
54 1 28 ALA MB 1 29 CYS H . . 3.070 2.344 2.258 2.446 . 0 0 "[ . 1 . 2]" 1
55 1 2 LEU MD2 1 29 CYS H . . 4.270 4.318 4.285 4.365 0.095 7 0 "[ . 1 . 2]" 1
56 1 29 CYS H 1 29 CYS HB3 . . 4.020 3.715 3.642 3.745 . 0 0 "[ . 1 . 2]" 1
57 1 28 ALA HA 1 29 CYS H . . 2.690 2.542 2.477 2.609 . 0 0 "[ . 1 . 2]" 1
58 1 29 CYS H 1 29 CYS HB2 . . 3.330 2.554 2.442 2.653 . 0 0 "[ . 1 . 2]" 1
59 1 2 LEU MD1 1 29 CYS H . . 3.810 3.357 3.226 3.475 . 0 0 "[ . 1 . 2]" 1
60 1 29 CYS H 1 74 PHE HA . . 4.010 3.571 3.477 3.664 . 0 0 "[ . 1 . 2]" 1
61 1 68 HIS H 1 68 HIS HB3 . . 4.190 3.712 3.495 3.949 . 0 0 "[ . 1 . 2]" 1
62 1 67 ALA MB 1 68 HIS H . . 3.660 3.163 2.808 3.716 0.056 19 0 "[ . 1 . 2]" 1
63 1 68 HIS H 1 69 LEU H . . 4.440 3.879 2.915 4.591 0.151 17 0 "[ . 1 . 2]" 1
64 1 67 ALA HA 1 68 HIS H . . 3.380 3.144 2.411 3.486 0.106 6 0 "[ . 1 . 2]" 1
65 1 66 ALA MB 1 68 HIS H . . 4.280 4.254 3.898 4.374 0.094 9 0 "[ . 1 . 2]" 1
66 1 68 HIS H 1 68 HIS HB2 . . 3.800 2.618 2.187 2.995 . 0 0 "[ . 1 . 2]" 1
67 1 2 LEU MD2 1 22 CYS H . . 4.630 4.394 4.164 4.526 . 0 0 "[ . 1 . 2]" 1
68 1 3 LYS HG3 1 22 CYS H . . 4.270 3.948 2.914 5.066 0.796 10 5 "[ * .* -+ . *]" 1
69 1 1 MET QG 1 22 CYS H . . 4.040 3.663 3.213 3.991 . 0 0 "[ . 1 . 2]" 1
70 1 4 CYS H 1 22 CYS H . . 4.100 3.959 3.593 4.113 0.013 18 0 "[ . 1 . 2]" 1
71 1 21 ARG HB2 1 22 CYS H . . 3.900 4.025 3.999 4.050 0.150 1 0 "[ . 1 . 2]" 1
72 1 21 ARG HB3 1 22 CYS H . . 3.870 3.424 3.373 3.521 . 0 0 "[ . 1 . 2]" 1
73 1 2 LEU MD1 1 22 CYS H . . 4.860 4.890 4.773 4.911 0.051 19 0 "[ . 1 . 2]" 1
74 1 3 LYS HA 1 22 CYS H . . 3.060 2.687 2.395 2.879 . 0 0 "[ . 1 . 2]" 1
75 1 20 THR MG 1 22 CYS H . . 4.140 4.169 4.137 4.202 0.062 6 0 "[ . 1 . 2]" 1
76 1 73 CYS HB3 1 74 PHE H . . 3.600 3.570 3.507 3.638 0.038 20 0 "[ . 1 . 2]" 1
77 1 73 CYS HB2 1 74 PHE H . . 3.220 2.322 2.185 2.448 . 0 0 "[ . 1 . 2]" 1
78 1 74 PHE H 1 74 PHE HB3 . . 3.750 3.720 3.603 3.819 0.069 8 0 "[ . 1 . 2]" 1
79 1 73 CYS HA 1 74 PHE H . . 2.940 2.452 2.398 2.515 . 0 0 "[ . 1 . 2]" 1
80 1 74 PHE H 1 74 PHE QD . . 3.340 2.913 2.394 3.429 0.089 18 0 "[ . 1 . 2]" 1
81 1 74 PHE H 1 74 PHE HB2 . . 3.220 2.634 2.427 2.846 . 0 0 "[ . 1 . 2]" 1
82 1 74 PHE H 1 75 ARG HB2 . . 3.940 3.952 3.907 3.988 0.048 9 0 "[ . 1 . 2]" 1
83 1 69 LEU H 1 69 LEU HG . . 3.900 3.895 3.552 4.026 0.126 20 0 "[ . 1 . 2]" 1
84 1 69 LEU H 1 69 LEU HB2 . . 3.910 2.272 2.168 2.700 . 0 0 "[ . 1 . 2]" 1
85 1 69 LEU H 1 69 LEU MD1 . . 4.090 3.836 2.824 4.286 0.196 11 0 "[ . 1 . 2]" 1
86 1 68 HIS HA 1 69 LEU H . . 3.310 2.585 2.150 3.564 0.254 15 0 "[ . 1 . 2]" 1
87 1 69 LEU H 1 69 LEU MD2 . . 4.420 2.713 1.892 4.661 0.241 15 0 "[ . 1 . 2]" 1
88 1 67 ALA H 1 68 HIS H . . 3.500 2.868 2.513 3.694 0.194 17 0 "[ . 1 . 2]" 1
89 1 67 ALA H 1 67 ALA MB . . 2.800 2.194 2.045 2.332 . 0 0 "[ . 1 . 2]" 1
90 1 66 ALA HA 1 67 ALA H . . 2.790 2.794 2.493 2.901 0.111 20 0 "[ . 1 . 2]" 1
91 1 66 ALA MB 1 67 ALA H . . 3.480 3.678 3.640 3.720 0.240 17 0 "[ . 1 . 2]" 1
92 1 66 ALA H 1 67 ALA H . . 3.450 2.839 2.719 3.087 . 0 0 "[ . 1 . 2]" 1
93 1 41 PRO HA 1 42 PHE H . . 3.420 2.785 2.167 3.524 0.104 8 0 "[ . 1 . 2]" 1
94 1 42 PHE H 1 42 PHE HB2 . . 3.780 2.874 2.266 3.699 . 0 0 "[ . 1 . 2]" 1
95 1 34 VAL H 1 35 THR H . . 3.650 3.757 3.665 3.891 0.241 9 0 "[ . 1 . 2]" 1
96 1 34 VAL H 1 48 VAL MG1 . . 4.320 2.241 1.908 2.652 . 0 0 "[ . 1 . 2]" 1
97 1 34 VAL H 1 34 VAL QG . . 3.580 2.420 2.147 2.736 . 0 0 "[ . 1 . 2]" 1
98 1 64 ILE H 1 64 ILE HG12 . . 3.740 2.940 2.120 3.711 . 0 0 "[ . 1 . 2]" 1
99 1 64 ILE H 1 64 ILE HG13 . . 3.730 2.841 2.060 3.778 0.048 17 0 "[ . 1 . 2]" 1
100 1 64 ILE H 1 64 ILE HB . . 3.280 2.813 2.466 3.645 0.365 11 0 "[ . 1 . 2]" 1
101 1 63 SER HA 1 64 ILE H . . 3.030 2.906 2.809 2.967 . 0 0 "[ . 1 . 2]" 1
102 1 64 ILE H 1 64 ILE MG . . 3.850 3.431 2.115 3.835 . 0 0 "[ . 1 . 2]" 1
103 1 63 SER QB 1 64 ILE H . . 3.630 3.822 3.745 4.060 0.430 13 0 "[ . 1 . 2]" 1
104 1 4 CYS H 1 21 ARG HA . . 3.940 3.932 3.564 4.000 0.060 18 0 "[ . 1 . 2]" 1
105 1 4 CYS H 1 4 CYS HB2 . . 3.380 2.864 2.594 3.026 . 0 0 "[ . 1 . 2]" 1
106 1 3 LYS HG3 1 4 CYS H . . 4.440 4.697 4.087 5.344 0.904 3 8 "[*-+ .* ** .* *]" 1
107 1 4 CYS H 1 20 THR HB . . 3.820 3.871 3.814 3.941 0.121 5 0 "[ . 1 . 2]" 1
108 1 4 CYS H 1 77 LEU MD2 . . 4.010 3.625 3.365 3.862 . 0 0 "[ . 1 . 2]" 1
109 1 3 LYS HA 1 4 CYS H . . 2.660 2.172 2.149 2.216 . 0 0 "[ . 1 . 2]" 1
110 1 4 CYS H 1 4 CYS HB3 . . 3.970 3.834 3.653 3.906 . 0 0 "[ . 1 . 2]" 1
111 1 4 CYS H 1 20 THR MG . . 4.160 4.238 4.204 4.260 0.100 18 0 "[ . 1 . 2]" 1
112 1 81 GLU H 1 81 GLU HB3 . . 3.850 3.607 3.486 3.913 0.063 16 0 "[ . 1 . 2]" 1
113 1 80 SER H 1 81 GLU H . . 3.350 2.720 2.128 3.403 0.053 13 0 "[ . 1 . 2]" 1
114 1 81 GLU H 1 81 GLU HG3 . . 3.970 2.896 2.152 3.904 . 0 0 "[ . 1 . 2]" 1
115 1 81 GLU H 1 81 GLU HB2 . . 3.510 2.448 2.179 2.972 . 0 0 "[ . 1 . 2]" 1
116 1 80 SER QB 1 81 GLU H . . 3.870 3.146 1.932 4.010 0.140 16 0 "[ . 1 . 2]" 1
117 1 75 ARG H 1 78 CYS H . . 4.210 4.327 4.279 4.390 0.180 4 0 "[ . 1 . 2]" 1
118 1 77 LEU H 1 78 CYS H . . 3.200 2.694 2.610 2.816 . 0 0 "[ . 1 . 2]" 1
119 1 77 LEU HA 1 78 CYS H . . 3.230 2.851 2.805 2.901 . 0 0 "[ . 1 . 2]" 1
120 1 78 CYS H 1 78 CYS QB . . 3.040 2.229 2.178 2.377 . 0 0 "[ . 1 . 2]" 1
121 1 78 CYS H 1 79 ASN H . . 3.130 2.778 2.684 2.836 . 0 0 "[ . 1 . 2]" 1
122 1 77 LEU MD2 1 78 CYS H . . 4.270 4.321 4.288 4.365 0.095 6 0 "[ . 1 . 2]" 1
123 1 76 ASP HA 1 78 CYS H . . 3.690 3.742 3.695 3.802 0.112 13 0 "[ . 1 . 2]" 1
124 1 75 ARG HB2 1 78 CYS H . . 4.050 4.050 3.892 4.099 0.049 18 0 "[ . 1 . 2]" 1
125 1 75 ARG HB3 1 78 CYS H . . 4.430 4.394 4.184 4.465 0.035 16 0 "[ . 1 . 2]" 1
126 1 7 CYS HB3 1 8 LYS H . . 3.870 3.708 3.485 3.911 0.041 20 0 "[ . 1 . 2]" 1
127 1 8 LYS H 1 8 LYS QG . . 3.710 2.713 1.903 3.886 0.176 10 0 "[ . 1 . 2]" 1
128 1 8 LYS H 1 9 GLU H . . 3.100 2.552 2.134 3.079 . 0 0 "[ . 1 . 2]" 1
129 1 8 LYS H 1 8 LYS HB2 . . 3.290 3.010 2.200 3.691 0.401 7 0 "[ . 1 . 2]" 1
130 1 7 CYS HA 1 8 LYS H . . 2.610 2.386 2.222 2.605 . 0 0 "[ . 1 . 2]" 1
131 1 7 CYS HB2 1 8 LYS H . . 3.310 2.494 2.016 2.951 . 0 0 "[ . 1 . 2]" 1
132 1 27 THR H 1 54 SER HB3 . . 4.230 4.028 3.810 4.260 0.030 3 0 "[ . 1 . 2]" 1
133 1 27 THR H 1 54 SER HA . . 2.990 2.346 2.266 2.494 . 0 0 "[ . 1 . 2]" 1
134 1 26 ASP QB 1 27 THR H . . 3.870 2.124 2.040 2.227 . 0 0 "[ . 1 . 2]" 1
135 1 27 THR H 1 54 SER HB2 . . 4.560 4.580 4.546 4.611 0.051 16 0 "[ . 1 . 2]" 1
136 1 27 THR H 1 27 THR MG . . 3.290 3.201 3.119 3.296 0.006 8 0 "[ . 1 . 2]" 1
137 1 2 LEU MD2 1 3 LYS H . . 3.210 2.001 1.942 2.043 . 0 0 "[ . 1 . 2]" 1
138 1 3 LYS H 1 3 LYS HG3 . . 3.850 3.394 2.901 3.771 . 0 0 "[ . 1 . 2]" 1
139 1 2 LEU HA 1 3 LYS H . . 3.000 2.143 2.140 2.149 . 0 0 "[ . 1 . 2]" 1
140 1 3 LYS H 1 77 LEU MD2 . . 4.350 4.332 4.143 4.372 0.022 8 0 "[ . 1 . 2]" 1
141 1 3 LYS H 1 76 ASP HB3 . . 4.240 2.724 2.512 3.302 . 0 0 "[ . 1 . 2]" 1
142 1 2 LEU MD1 1 3 LYS H . . 4.270 4.385 4.357 4.431 0.161 18 0 "[ . 1 . 2]" 1
143 1 3 LYS H 1 76 ASP HA . . 3.260 2.691 2.508 2.865 . 0 0 "[ . 1 . 2]" 1
144 1 13 SER H 1 13 SER HB2 . . 3.920 2.940 2.246 3.742 . 0 0 "[ . 1 . 2]" 1
145 1 73 CYS H 1 73 CYS HB3 . . 4.200 3.566 3.493 3.672 . 0 0 "[ . 1 . 2]" 1
146 1 28 ALA MB 1 73 CYS H . . 3.640 3.257 3.058 3.472 . 0 0 "[ . 1 . 2]" 1
147 1 29 CYS H 1 73 CYS H . . 3.220 2.463 2.311 2.579 . 0 0 "[ . 1 . 2]" 1
148 1 72 CYS HA 1 73 CYS H . . 2.780 2.369 2.305 2.507 . 0 0 "[ . 1 . 2]" 1
149 1 72 CYS QB 1 73 CYS H . . 3.890 2.478 2.197 2.626 . 0 0 "[ . 1 . 2]" 1
150 1 30 MET HA 1 73 CYS H . . 4.300 4.175 3.954 4.337 0.037 16 0 "[ . 1 . 2]" 1
151 1 29 CYS HB2 1 73 CYS H . . 4.220 3.035 2.847 3.246 . 0 0 "[ . 1 . 2]" 1
152 1 18 THR H 1 18 THR MG . . 4.230 3.950 3.813 4.012 . 0 0 "[ . 1 . 2]" 1
153 1 18 THR H 1 18 THR HB . . 3.200 2.916 2.576 3.137 . 0 0 "[ . 1 . 2]" 1
154 1 53 SER HB2 1 54 SER H . . 3.930 3.844 3.691 3.983 0.053 13 0 "[ . 1 . 2]" 1
155 1 54 SER H 1 54 SER HB3 . . 3.300 3.025 2.768 3.250 . 0 0 "[ . 1 . 2]" 1
156 1 53 SER HA 1 54 SER H . . 2.490 2.322 2.219 2.430 . 0 0 "[ . 1 . 2]" 1
157 1 54 SER H 1 54 SER HB2 . . 3.590 3.665 3.639 3.696 0.106 16 0 "[ . 1 . 2]" 1
158 1 53 SER HB3 1 54 SER H . . 4.050 3.820 3.574 4.064 0.014 10 0 "[ . 1 . 2]" 1
159 1 54 SER H 1 55 SER H . . 2.750 2.538 2.322 2.709 . 0 0 "[ . 1 . 2]" 1
160 1 52 CYS H 1 52 CYS HB3 . . 3.450 3.593 3.588 3.632 0.182 11 0 "[ . 1 . 2]" 1
161 1 6 THR MG 1 52 CYS H . . 3.210 3.069 2.882 3.246 0.036 11 0 "[ . 1 . 2]" 1
162 1 51 SER HA 1 52 CYS H . . 2.600 2.337 2.288 2.502 . 0 0 "[ . 1 . 2]" 1
163 1 52 CYS H 1 52 CYS HB2 . . 3.030 2.654 2.622 2.700 . 0 0 "[ . 1 . 2]" 1
164 1 51 SER QB 1 52 CYS H . . 2.900 2.651 2.516 2.940 0.040 10 0 "[ . 1 . 2]" 1
165 1 28 ALA MB 1 53 SER H . . 4.220 4.137 4.014 4.259 0.039 11 0 "[ . 1 . 2]" 1
166 1 53 SER H 1 53 SER HB2 . . 3.450 3.411 3.345 3.453 0.003 4 0 "[ . 1 . 2]" 1
167 1 52 CYS HB3 1 53 SER H . . 3.670 2.504 2.424 2.770 . 0 0 "[ . 1 . 2]" 1
168 1 28 ALA H 1 53 SER H . . 3.580 3.713 3.669 3.770 0.190 11 0 "[ . 1 . 2]" 1
169 1 53 SER H 1 54 SER H . . 4.310 4.367 4.301 4.406 0.096 8 0 "[ . 1 . 2]" 1
170 1 52 CYS HA 1 53 SER H . . 2.850 2.398 2.289 2.430 . 0 0 "[ . 1 . 2]" 1
171 1 29 CYS HA 1 53 SER H . . 4.020 2.642 2.507 2.750 . 0 0 "[ . 1 . 2]" 1
172 1 53 SER H 1 53 SER HB3 . . 3.190 2.851 2.774 2.873 . 0 0 "[ . 1 . 2]" 1
173 1 52 CYS HB2 1 53 SER H . . 4.120 3.457 3.386 3.660 . 0 0 "[ . 1 . 2]" 1
174 1 26 ASP QB 1 53 SER H . . 3.750 3.367 3.194 3.596 . 0 0 "[ . 1 . 2]" 1
175 1 79 ASN H 1 79 ASN HB2 . . 3.860 3.820 3.533 3.980 0.120 13 0 "[ . 1 . 2]" 1
176 1 77 LEU HA 1 79 ASN H . . 4.110 3.125 2.993 3.222 . 0 0 "[ . 1 . 2]" 1
177 1 5 TYR QE 1 79 ASN H . . 4.490 4.568 4.332 4.650 0.160 10 0 "[ . 1 . 2]" 1
178 1 79 ASN H 1 80 SER H . . 4.290 4.202 3.916 4.543 0.253 19 0 "[ . 1 . 2]" 1
179 1 78 CYS QB 1 79 ASN H . . 4.350 3.558 3.517 3.642 . 0 0 "[ . 1 . 2]" 1
180 1 5 TYR QD 1 79 ASN H . . 3.970 3.643 3.309 3.893 . 0 0 "[ . 1 . 2]" 1
181 1 79 ASN H 1 79 ASN HB3 . . 3.650 3.269 2.695 3.572 . 0 0 "[ . 1 . 2]" 1
182 1 57 VAL H 1 57 VAL HB . . 3.990 3.300 2.914 3.904 . 0 0 "[ . 1 . 2]" 1
183 1 56 CYS HA 1 57 VAL H . . 3.400 2.157 2.141 2.199 . 0 0 "[ . 1 . 2]" 1
184 1 70 ILE H 1 70 ILE HB . . 3.610 2.656 2.466 2.886 . 0 0 "[ . 1 . 2]" 1
185 1 69 LEU HA 1 70 ILE H . . 3.240 2.195 2.141 2.325 . 0 0 "[ . 1 . 2]" 1
186 1 69 LEU HB3 1 70 ILE H . . 4.300 3.525 2.662 3.949 . 0 0 "[ . 1 . 2]" 1
187 1 22 CYS QB 1 23 LYS H . . 2.930 2.107 2.032 2.232 . 0 0 "[ . 1 . 2]" 1
188 1 23 LYS H 1 23 LYS QD . . 4.370 3.842 2.607 4.465 0.095 8 0 "[ . 1 . 2]" 1
189 1 23 LYS H 1 23 LYS QE . . 4.010 3.872 2.229 4.062 0.052 17 0 "[ . 1 . 2]" 1
190 1 22 CYS HA 1 23 LYS H . . 3.080 2.547 2.486 2.586 . 0 0 "[ . 1 . 2]" 1
191 1 23 LYS H 1 23 LYS HG2 . . 3.590 2.555 1.898 3.705 0.115 12 0 "[ . 1 . 2]" 1
192 1 23 LYS H 1 23 LYS HB2 . . 3.110 2.781 2.263 2.876 . 0 0 "[ . 1 . 2]" 1
193 1 23 LYS H 1 23 LYS HG3 . . 3.330 2.544 1.984 3.509 0.179 7 0 "[ . 1 . 2]" 1
194 1 23 LYS H 1 23 LYS HB3 . . 3.590 3.601 3.543 3.617 0.027 7 0 "[ . 1 . 2]" 1
195 1 23 LYS H 1 26 ASP QB . . 4.150 2.803 2.735 2.869 . 0 0 "[ . 1 . 2]" 1
196 1 6 THR H 1 6 THR MG . . 4.050 2.389 2.149 2.828 . 0 0 "[ . 1 . 2]" 1
197 1 5 TYR HB3 1 6 THR H . . 4.740 4.123 3.559 4.287 . 0 0 "[ . 1 . 2]" 1
198 1 6 THR H 1 18 THR H . . 4.480 3.579 2.872 4.099 . 0 0 "[ . 1 . 2]" 1
199 1 6 THR H 1 18 THR HB . . 4.220 4.150 3.628 4.308 0.088 15 0 "[ . 1 . 2]" 1
200 1 5 TYR HA 1 6 THR H . . 3.320 2.350 2.138 2.501 . 0 0 "[ . 1 . 2]" 1
201 1 30 MET H 1 51 SER H . . 3.730 3.446 3.200 3.629 . 0 0 "[ . 1 . 2]" 1
202 1 50 ARG QB 1 51 SER H . . 3.470 3.664 3.574 3.749 0.279 6 0 "[ . 1 . 2]" 1
203 1 50 ARG HA 1 51 SER H . . 2.770 2.153 2.139 2.174 . 0 0 "[ . 1 . 2]" 1
204 1 31 THR HA 1 51 SER H . . 4.120 3.352 3.189 3.521 . 0 0 "[ . 1 . 2]" 1
205 1 51 SER H 1 52 CYS H . . 4.370 4.387 4.366 4.415 0.045 17 0 "[ . 1 . 2]" 1
206 1 51 SER H 1 51 SER QB . . 3.560 2.997 2.612 3.280 . 0 0 "[ . 1 . 2]" 1
207 1 57 VAL HB 1 58 ALA H . . 4.110 3.863 1.948 4.183 0.073 13 0 "[ . 1 . 2]" 1
208 1 58 ALA H 1 59 THR H . . 4.500 4.511 4.417 4.617 0.117 5 0 "[ . 1 . 2]" 1
209 1 58 ALA H 1 58 ALA MB . . 2.750 2.268 2.042 2.565 . 0 0 "[ . 1 . 2]" 1
210 1 25 GLU QG 1 26 ASP H . . 3.660 2.596 2.013 3.735 0.075 15 0 "[ . 1 . 2]" 1
211 1 26 ASP H 1 26 ASP QB . . 2.940 2.155 2.150 2.161 . 0 0 "[ . 1 . 2]" 1
212 1 23 LYS HB2 1 26 ASP H . . 3.780 2.630 2.499 3.068 . 0 0 "[ . 1 . 2]" 1
213 1 23 LYS H 1 26 ASP H . . 4.110 4.097 4.065 4.164 0.054 12 0 "[ . 1 . 2]" 1
214 1 25 GLU H 1 26 ASP H . . 2.970 2.494 2.462 2.514 . 0 0 "[ . 1 . 2]" 1
215 1 25 GLU HA 1 26 ASP H . . 3.340 3.487 3.465 3.500 0.160 1 0 "[ . 1 . 2]" 1
216 1 25 GLU QB 1 26 ASP H . . 3.480 3.300 2.760 3.558 0.078 12 0 "[ . 1 . 2]" 1
217 1 15 SER H 1 15 SER HB2 . . 3.750 3.410 2.188 3.967 0.217 17 0 "[ . 1 . 2]" 1
218 1 1 MET HB2 1 2 LEU H . . 4.080 2.821 2.150 4.066 . 0 0 "[ . 1 . 2]" 1
219 1 2 LEU H 1 22 CYS QB . . 4.230 3.724 3.475 4.051 . 0 0 "[ . 1 . 2]" 1
220 1 2 LEU H 1 2 LEU HB2 . . 3.200 2.204 2.189 2.248 . 0 0 "[ . 1 . 2]" 1
221 1 1 MET QG 1 2 LEU H . . 4.240 3.220 2.033 3.785 . 0 0 "[ . 1 . 2]" 1
222 1 2 LEU H 1 2 LEU HG . . 4.290 4.202 4.170 4.255 . 0 0 "[ . 1 . 2]" 1
223 1 2 LEU H 1 2 LEU HB3 . . 3.120 2.886 2.868 2.903 . 0 0 "[ . 1 . 2]" 1
224 1 1 MET HB3 1 2 LEU H . . 4.000 3.719 3.202 4.039 0.039 6 0 "[ . 1 . 2]" 1
225 1 2 LEU H 1 2 LEU MD1 . . 4.410 4.316 4.286 4.336 . 0 0 "[ . 1 . 2]" 1
226 1 1 MET HA 1 2 LEU H . . 2.620 2.392 2.242 2.556 . 0 0 "[ . 1 . 2]" 1
227 1 32 THR H 1 50 ARG HA . . 4.010 3.018 2.897 3.242 . 0 0 "[ . 1 . 2]" 1
228 1 32 THR H 1 49 THR H . . 3.500 2.917 2.639 3.486 . 0 0 "[ . 1 . 2]" 1
229 1 31 THR HA 1 32 THR H . . 2.760 2.181 2.141 2.324 . 0 0 "[ . 1 . 2]" 1
230 1 32 THR H 1 32 THR MG . . 4.190 3.868 3.820 3.935 . 0 0 "[ . 1 . 2]" 1
231 1 31 THR MG 1 32 THR H . . 3.300 2.498 2.152 2.824 . 0 0 "[ . 1 . 2]" 1
232 1 32 THR H 1 48 VAL HB . . 3.890 3.982 3.930 4.072 0.182 16 0 "[ . 1 . 2]" 1
233 1 21 ARG H 1 21 ARG QG . . 3.440 2.285 2.017 2.444 . 0 0 "[ . 1 . 2]" 1
234 1 20 THR HB 1 21 ARG H . . 4.020 3.998 3.974 4.039 0.019 3 0 "[ . 1 . 2]" 1
235 1 21 ARG H 1 21 ARG HB2 . . 2.970 2.775 2.741 2.816 . 0 0 "[ . 1 . 2]" 1
236 1 20 THR HA 1 21 ARG H . . 2.460 2.241 2.227 2.253 . 0 0 "[ . 1 . 2]" 1
237 1 20 THR MG 1 21 ARG H . . 3.000 2.194 2.154 2.243 . 0 0 "[ . 1 . 2]" 1
238 1 56 CYS H 1 56 CYS HB3 . . 3.430 2.277 2.246 2.331 . 0 0 "[ . 1 . 2]" 1
239 1 55 SER HA 1 56 CYS H . . 3.070 2.210 2.191 2.236 . 0 0 "[ . 1 . 2]" 1
240 1 55 SER HB2 1 56 CYS H . . 4.120 3.943 3.889 4.003 . 0 0 "[ . 1 . 2]" 1
241 1 56 CYS H 1 56 CYS HB2 . . 3.320 2.828 2.750 2.874 . 0 0 "[ . 1 . 2]" 1
242 1 46 PRO HB3 1 47 VAL H . . 4.230 3.596 3.179 4.275 0.045 2 0 "[ . 1 . 2]" 1
243 1 47 VAL H 1 47 VAL MG2 . . 3.500 2.765 2.017 3.956 0.456 7 0 "[ . 1 . 2]" 1
244 1 47 VAL H 1 47 VAL HB . . 3.820 3.058 2.495 3.886 0.066 12 0 "[ . 1 . 2]" 1
245 1 47 VAL H 1 47 VAL MG1 . . 4.430 3.411 1.942 3.971 . 0 0 "[ . 1 . 2]" 1
246 1 46 PRO HA 1 47 VAL H . . 3.090 2.380 2.153 2.677 . 0 0 "[ . 1 . 2]" 1
247 1 13 SER HB3 1 14 ALA H . . 3.680 3.285 1.937 4.496 0.816 13 2 "[ - 1 + . 2]" 1
248 1 14 ALA H 1 14 ALA MB . . 3.040 2.147 2.029 2.271 . 0 0 "[ . 1 . 2]" 1
249 1 62 ASP H 1 63 SER H . . 2.880 2.540 2.140 2.900 0.020 10 0 "[ . 1 . 2]" 1
250 1 63 SER H 1 64 ILE H . . 3.410 2.723 2.596 2.830 . 0 0 "[ . 1 . 2]" 1
251 1 62 ASP HB2 1 63 SER H . . 3.650 2.870 1.949 3.971 0.321 13 0 "[ . 1 . 2]" 1
252 1 62 ASP HB3 1 63 SER H . . 4.020 3.547 2.712 4.084 0.064 17 0 "[ . 1 . 2]" 1
253 1 63 SER H 1 63 SER QB . . 2.870 2.956 2.854 3.164 0.294 17 0 "[ . 1 . 2]" 1
254 1 71 PHE H 1 71 PHE HB3 . . 4.120 3.554 3.488 3.741 . 0 0 "[ . 1 . 2]" 1
255 1 71 PHE H 1 71 PHE QD . . 3.730 3.272 2.828 3.695 . 0 0 "[ . 1 . 2]" 1
256 1 32 THR HA 1 71 PHE H . . 4.480 3.954 3.751 4.236 . 0 0 "[ . 1 . 2]" 1
257 1 71 PHE H 1 71 PHE HB2 . . 3.730 2.367 2.214 2.764 . 0 0 "[ . 1 . 2]" 1
258 1 31 THR HB 1 71 PHE H . . 4.120 2.890 2.576 3.327 . 0 0 "[ . 1 . 2]" 1
259 1 24 PRO HD2 1 25 GLU H . . 4.080 2.649 2.647 2.652 . 0 0 "[ . 1 . 2]" 1
260 1 23 LYS HA 1 25 GLU H . . 4.340 4.240 4.210 4.258 . 0 0 "[ . 1 . 2]" 1
261 1 25 GLU H 1 25 GLU QG . . 3.170 2.021 1.928 2.254 . 0 0 "[ . 1 . 2]" 1
262 1 24 PRO HD3 1 25 GLU H . . 3.560 3.840 3.838 3.842 0.282 15 0 "[ . 1 . 2]" 1
263 1 23 LYS HB2 1 25 GLU H . . 3.680 2.886 2.716 3.633 . 0 0 "[ . 1 . 2]" 1
264 1 24 PRO HB2 1 25 GLU H . . 3.280 3.378 3.349 3.404 0.124 3 0 "[ . 1 . 2]" 1
265 1 24 PRO HG2 1 25 GLU H . . 3.720 2.424 2.387 2.457 . 0 0 "[ . 1 . 2]" 1
266 1 24 PRO HB3 1 25 GLU H . . 4.090 4.166 4.150 4.182 0.092 3 0 "[ . 1 . 2]" 1
267 1 25 GLU H 1 25 GLU QB . . 2.730 2.640 2.435 2.681 . 0 0 "[ . 1 . 2]" 1
268 1 55 SER H 1 55 SER HB3 . . 3.700 3.749 3.736 3.765 0.065 5 0 "[ . 1 . 2]" 1
269 1 55 SER H 1 55 SER HB2 . . 3.910 3.982 3.953 3.999 0.089 15 0 "[ . 1 . 2]" 1
270 1 55 SER H 1 56 CYS H . . 3.350 3.392 3.331 3.477 0.127 3 0 "[ . 1 . 2]" 1
271 1 10 PRO HB2 1 11 MET H . . 4.420 3.718 1.949 4.314 . 0 0 "[ . 1 . 2]" 1
272 1 10 PRO HA 1 11 MET H . . 2.900 2.517 2.232 3.372 0.472 6 0 "[ . 1 . 2]" 1
273 1 10 PRO HB3 1 11 MET H . . 4.370 4.227 3.164 4.609 0.239 17 0 "[ . 1 . 2]" 1
274 1 43 ASN H 1 43 ASN HB2 . . 3.850 2.963 2.202 3.837 . 0 0 "[ . 1 . 2]" 1
275 1 42 PHE H 1 43 ASN H . . 3.760 2.729 2.120 3.776 0.016 3 0 "[ . 1 . 2]" 1
276 1 42 PHE HB2 1 43 ASN H . . 4.130 3.651 2.096 4.586 0.456 10 0 "[ . 1 . 2]" 1
277 1 42 PHE HB3 1 43 ASN H . . 4.530 3.514 1.978 4.441 . 0 0 "[ . 1 . 2]" 1
278 1 64 ILE HG12 1 65 GLY H . . 4.600 4.485 3.729 5.483 0.883 9 5 "[ *. +* -* 2]" 1
279 1 64 ILE H 1 65 GLY H . . 3.860 2.562 2.117 3.988 0.128 20 0 "[ . 1 . 2]" 1
280 1 64 ILE HB 1 65 GLY H . . 4.130 3.225 2.820 4.436 0.306 20 0 "[ . 1 . 2]" 1
281 1 64 ILE MG 1 65 GLY H . . 3.760 3.712 3.447 4.070 0.310 9 0 "[ . 1 . 2]" 1
282 1 64 ILE HA 1 65 GLY H . . 3.310 3.372 2.263 3.505 0.195 14 0 "[ . 1 . 2]" 1
283 1 81 GLU HB3 1 82 LEU H . . 3.730 2.592 1.933 3.585 . 0 0 "[ . 1 . 2]" 1
284 1 82 LEU H 1 82 LEU HG . . 3.320 3.152 1.952 3.588 0.268 16 0 "[ . 1 . 2]" 1
285 1 81 GLU HA 1 82 LEU H . . 3.160 2.509 2.140 3.548 0.388 9 0 "[ . 1 . 2]" 1
286 1 81 GLU HB2 1 82 LEU H . . 4.070 3.600 1.973 4.123 0.053 16 0 "[ . 1 . 2]" 1
287 1 71 PHE HA 1 72 CYS H . . 3.210 2.248 2.143 2.350 . 0 0 "[ . 1 . 2]" 1
288 1 71 PHE HB3 1 72 CYS H . . 3.830 3.148 2.646 3.797 . 0 0 "[ . 1 . 2]" 1
289 1 72 CYS H 1 72 CYS QB . . 3.830 3.137 2.898 3.266 . 0 0 "[ . 1 . 2]" 1
290 1 18 THR MG 1 19 ILE H . . 3.350 2.391 1.944 2.867 . 0 0 "[ . 1 . 2]" 1
291 1 19 ILE H 1 19 ILE HB . . 3.180 2.531 2.493 2.653 . 0 0 "[ . 1 . 2]" 1
292 1 18 THR HA 1 19 ILE H . . 2.790 2.186 2.141 2.285 . 0 0 "[ . 1 . 2]" 1
293 1 38 ALA MB 1 39 GLU H . . 3.780 2.937 1.921 3.658 . 0 0 "[ . 1 . 2]" 1
294 1 38 ALA HA 1 39 GLU H . . 3.530 2.904 2.142 3.573 0.043 5 0 "[ . 1 . 2]" 1
295 1 38 ALA H 1 39 GLU H . . 3.700 3.033 2.118 3.899 0.199 16 0 "[ . 1 . 2]" 1
296 1 39 GLU H 1 39 GLU QB . . 3.600 2.414 2.163 3.351 . 0 0 "[ . 1 . 2]" 1
297 1 48 VAL H 1 48 VAL MG2 . . 3.850 2.272 2.127 2.463 . 0 0 "[ . 1 . 2]" 1
298 1 47 VAL MG1 1 48 VAL H . . 4.330 2.958 2.037 3.803 . 0 0 "[ . 1 . 2]" 1
299 1 47 VAL HA 1 48 VAL H . . 3.430 2.200 2.145 2.291 . 0 0 "[ . 1 . 2]" 1
300 1 59 THR H 1 70 ILE HB . . 3.340 3.314 3.099 3.436 0.096 3 0 "[ . 1 . 2]" 1
301 1 58 ALA HA 1 59 THR H . . 2.670 2.285 2.140 2.693 0.023 6 0 "[ . 1 . 2]" 1
302 1 58 ALA MB 1 59 THR H . . 3.270 2.812 1.987 3.290 0.020 8 0 "[ . 1 . 2]" 1
303 1 31 THR H 1 31 THR HB . . 3.330 2.964 2.797 3.142 . 0 0 "[ . 1 . 2]" 1
304 1 31 THR H 1 72 CYS HA . . 4.380 3.789 3.485 3.975 . 0 0 "[ . 1 . 2]" 1
305 1 31 THR H 1 71 PHE HB3 . . 4.600 4.612 4.485 4.674 0.074 16 0 "[ . 1 . 2]" 1
306 1 30 MET HG3 1 31 THR H . . 3.720 3.528 3.187 3.750 0.030 17 0 "[ . 1 . 2]" 1
307 1 30 MET QB 1 31 THR H . . 4.510 3.194 3.077 3.352 . 0 0 "[ . 1 . 2]" 1
308 1 30 MET HG2 1 31 THR H . . 3.790 2.301 2.121 2.635 . 0 0 "[ . 1 . 2]" 1
309 1 30 MET HA 1 31 THR H . . 2.810 2.306 2.238 2.357 . 0 0 "[ . 1 . 2]" 1
310 1 31 THR H 1 71 PHE H . . 3.710 2.907 2.334 3.286 . 0 0 "[ . 1 . 2]" 1
311 1 31 THR H 1 31 THR MG . . 4.460 3.970 3.884 4.021 . 0 0 "[ . 1 . 2]" 1
312 1 31 THR H 1 71 PHE HB2 . . 4.110 4.053 3.786 4.134 0.024 14 0 "[ . 1 . 2]" 1
313 1 15 SER HB2 1 16 CYS H . . 4.530 3.822 2.475 4.646 0.116 11 0 "[ . 1 . 2]" 1
314 1 16 CYS H 1 16 CYS HB3 . . 3.920 2.948 2.378 3.842 . 0 0 "[ . 1 . 2]" 1
315 1 44 GLN H 1 44 GLN QG . . 3.490 2.915 2.039 3.734 0.244 17 0 "[ . 1 . 2]" 1
316 1 44 GLN H 1 44 GLN HB2 . . 3.320 2.783 2.273 3.805 0.485 10 0 "[ . 1 . 2]" 1
317 1 43 ASN HB2 1 44 GLN H . . 4.570 3.907 2.073 4.592 0.022 13 0 "[ . 1 . 2]" 1
318 1 44 GLN H 1 44 GLN HB3 . . 3.830 3.371 2.165 3.821 . 0 0 "[ . 1 . 2]" 1
319 1 43 ASN HB3 1 44 GLN H . . 4.180 3.507 2.098 4.570 0.390 14 0 "[ . 1 . 2]" 1
320 1 5 TYR H 1 77 LEU H . . 4.260 4.298 4.195 4.359 0.099 13 0 "[ . 1 . 2]" 1
321 1 5 TYR H 1 5 TYR HB2 . . 3.140 2.238 2.174 2.395 . 0 0 "[ . 1 . 2]" 1
322 1 4 CYS HB2 1 5 TYR H . . 3.820 3.680 3.523 3.860 0.040 7 0 "[ . 1 . 2]" 1
323 1 4 CYS HA 1 5 TYR H . . 2.860 2.294 2.217 2.453 . 0 0 "[ . 1 . 2]" 1
324 1 5 TYR H 1 77 LEU HA . . 3.930 3.399 3.267 3.517 . 0 0 "[ . 1 . 2]" 1
325 1 5 TYR H 1 6 THR MG . . 4.660 3.832 3.745 3.940 . 0 0 "[ . 1 . 2]" 1
326 1 5 TYR H 1 5 TYR HB3 . . 3.600 3.522 3.481 3.585 . 0 0 "[ . 1 . 2]" 1
327 1 5 TYR H 1 77 LEU MD2 . . 3.730 3.109 2.869 3.424 . 0 0 "[ . 1 . 2]" 1
328 1 5 TYR H 1 5 TYR QD . . 3.650 3.003 2.556 3.425 . 0 0 "[ . 1 . 2]" 1
329 1 4 CYS HB3 1 5 TYR H . . 3.360 2.798 2.389 3.028 . 0 0 "[ . 1 . 2]" 1
330 1 65 GLY HA3 1 66 ALA H . . 3.380 3.275 2.199 3.568 0.188 13 0 "[ . 1 . 2]" 1
331 1 65 GLY HA2 1 66 ALA H . . 3.330 2.919 2.197 3.535 0.205 4 0 "[ . 1 . 2]" 1
332 1 66 ALA H 1 66 ALA MB . . 2.700 2.785 2.753 2.856 0.156 13 0 "[ . 1 . 2]" 1
333 1 65 GLY H 1 66 ALA H . . 3.350 2.704 1.884 3.425 0.075 13 0 "[ . 1 . 2]" 1
334 1 4 CYS H 1 20 THR H . . 3.770 3.266 3.032 3.421 . 0 0 "[ . 1 . 2]" 1
335 1 20 THR H 1 20 THR HB . . 3.020 2.655 2.567 2.816 . 0 0 "[ . 1 . 2]" 1
336 1 6 THR MG 1 20 THR H . . 3.810 3.866 3.816 3.917 0.107 5 0 "[ . 1 . 2]" 1
337 1 19 ILE HA 1 20 THR H . . 2.670 2.152 2.138 2.189 . 0 0 "[ . 1 . 2]" 1
338 1 5 TYR HA 1 20 THR H . . 4.050 3.420 3.139 3.659 . 0 0 "[ . 1 . 2]" 1
339 1 3 LYS HA 1 20 THR H . . 4.540 4.521 4.372 4.588 0.048 3 0 "[ . 1 . 2]" 1
340 1 20 THR H 1 20 THR MG . . 3.930 3.827 3.799 3.880 . 0 0 "[ . 1 . 2]" 1
341 1 38 ALA H 1 38 ALA MB . . 3.190 2.490 2.095 2.906 . 0 0 "[ . 1 . 2]" 1
342 1 15 SER HA 1 82 LEU HG . . 3.320 3.355 3.316 3.423 0.103 20 0 "[ . 1 . 2]" 1
343 1 15 SER HA 1 15 SER HB2 . . 2.970 2.677 2.338 3.000 0.030 7 0 "[ . 1 . 2]" 1
344 1 15 SER HA 1 15 SER HB3 . . 2.730 2.502 2.291 3.027 0.297 11 0 "[ . 1 . 2]" 1
345 1 54 SER HA 1 54 SER HB3 . . 2.760 2.403 2.345 2.481 . 0 0 "[ . 1 . 2]" 1
346 1 19 ILE MG 1 77 LEU MD2 . . 2.700 2.457 1.940 2.735 0.035 18 0 "[ . 1 . 2]" 1
347 1 19 ILE QG 1 19 ILE MG . . 3.180 2.344 2.301 2.373 . 0 0 "[ . 1 . 2]" 1
348 1 19 ILE HA 1 19 ILE MG . . 2.840 2.380 2.246 2.415 . 0 0 "[ . 1 . 2]" 1
349 1 29 CYS HA 1 52 CYS HA . . 3.270 2.092 1.971 2.277 . 0 0 "[ . 1 . 2]" 1
350 1 58 ALA HA 1 70 ILE HB . . 3.140 3.152 2.983 3.226 0.086 18 0 "[ . 1 . 2]" 1
351 1 69 LEU HB2 1 69 LEU MD1 . . 2.910 2.956 2.102 3.177 0.267 10 0 "[ . 1 . 2]" 1
352 1 69 LEU HA 1 69 LEU MD1 . . 3.500 2.517 1.998 3.702 0.202 8 0 "[ . 1 . 2]" 1
353 1 6 THR HB 1 51 SER HA . . 3.070 3.107 2.999 3.174 0.104 16 0 "[ . 1 . 2]" 1
354 1 4 CYS HA 1 77 LEU MD2 . . 3.030 2.616 2.163 2.864 . 0 0 "[ . 1 . 2]" 1
355 1 4 CYS HA 1 77 LEU HA . . 3.130 3.162 2.857 3.327 0.197 13 0 "[ . 1 . 2]" 1
356 1 4 CYS HA 1 4 CYS HB3 . . 3.020 2.403 2.314 2.678 . 0 0 "[ . 1 . 2]" 1
357 1 18 THR HA 1 18 THR MG . . 2.580 2.218 2.032 2.368 . 0 0 "[ . 1 . 2]" 1
358 1 31 THR HB 1 71 PHE HB3 . . 3.330 3.138 2.600 3.367 0.037 15 0 "[ . 1 . 2]" 1
359 1 10 PRO HA 1 49 THR MG . . 2.670 2.705 2.625 2.810 0.140 17 0 "[ . 1 . 2]" 1
360 1 28 ALA MB 1 56 CYS HB3 . . 2.880 2.953 2.920 2.977 0.097 18 0 "[ . 1 . 2]" 1
361 1 28 ALA MB 1 53 SER HB3 . . 3.030 3.190 3.142 3.247 0.217 3 0 "[ . 1 . 2]" 1
362 1 28 ALA MB 1 74 PHE QD . . 3.060 2.671 2.258 3.051 . 0 0 "[ . 1 . 2]" 1
363 1 28 ALA MB 1 56 CYS HB2 . . 2.870 2.206 2.003 2.366 . 0 0 "[ . 1 . 2]" 1
364 1 28 ALA MB 1 74 PHE QE . . 2.970 2.629 2.406 2.816 . 0 0 "[ . 1 . 2]" 1
365 1 21 ARG HB3 1 21 ARG QD . . 3.100 2.707 2.070 3.157 0.057 11 0 "[ . 1 . 2]" 1
366 1 3 LYS HG3 1 21 ARG HA . . 3.390 3.005 2.084 4.297 0.907 6 5 "[- .+ ** . *]" 1
367 1 23 LYS HA 1 24 PRO HD3 . . 2.910 2.365 2.357 2.375 . 0 0 "[ . 1 . 2]" 1
368 1 73 CYS HA 1 73 CYS HB3 . . 2.910 2.362 2.335 2.420 . 0 0 "[ . 1 . 2]" 1
369 1 73 CYS HA 1 73 CYS HB2 . . 2.930 2.556 2.487 2.593 . 0 0 "[ . 1 . 2]" 1
370 1 22 CYS QB 1 26 ASP QB . . 3.250 2.698 2.629 2.748 . 0 0 "[ . 1 . 2]" 1
371 1 27 THR HA 1 27 THR MG . . 2.460 2.269 2.227 2.316 . 0 0 "[ . 1 . 2]" 1
372 1 5 TYR HB3 1 50 ARG QD . . 3.460 3.269 2.905 3.547 0.087 7 0 "[ . 1 . 2]" 1
373 1 70 ILE HA 1 70 ILE HG12 . . 3.580 3.008 2.597 3.542 . 0 0 "[ . 1 . 2]" 1
374 1 70 ILE HA 1 70 ILE HG13 . . 3.580 2.791 2.293 3.694 0.114 14 0 "[ . 1 . 2]" 1
375 1 2 LEU HA 1 2 LEU MD2 . . 2.780 1.964 1.931 2.070 . 0 0 "[ . 1 . 2]" 1
376 1 2 LEU MD2 1 76 ASP HA . . 2.910 2.404 2.332 2.530 . 0 0 "[ . 1 . 2]" 1
377 1 62 ASP HA 1 62 ASP HB3 . . 2.830 2.527 2.325 2.984 0.154 16 0 "[ . 1 . 2]" 1
378 1 22 CYS QB 1 52 CYS HB3 . . 3.460 2.602 2.390 2.784 . 0 0 "[ . 1 . 2]" 1
379 1 6 THR HA 1 50 ARG QB . . 2.830 2.270 2.109 2.375 . 0 0 "[ . 1 . 2]" 1
380 1 6 THR HA 1 6 THR HB . . 2.780 2.333 2.317 2.353 . 0 0 "[ . 1 . 2]" 1
381 1 64 ILE HB 1 64 ILE MD . . 3.170 2.620 2.058 3.229 0.059 8 0 "[ . 1 . 2]" 1
382 1 78 CYS HA 1 78 CYS QB . . 2.790 2.174 2.166 2.184 . 0 0 "[ . 1 . 2]" 1
383 1 26 ASP HA 1 54 SER HB2 . . 3.550 3.211 2.950 3.421 . 0 0 "[ . 1 . 2]" 1
384 1 5 TYR HA 1 19 ILE HA . . 3.330 2.886 2.409 3.367 0.037 18 0 "[ . 1 . 2]" 1
385 1 69 LEU HA 1 69 LEU MD2 . . 2.920 2.494 2.001 3.452 0.532 7 1 "[ . + 1 . 2]" 1
386 1 77 LEU HA 1 77 LEU MD2 . . 2.860 2.113 1.984 2.326 . 0 0 "[ . 1 . 2]" 1
387 1 77 LEU HA 1 77 LEU HG . . 3.620 3.465 3.419 3.502 . 0 0 "[ . 1 . 2]" 1
388 1 2 LEU MD2 1 28 ALA HA . . 3.800 3.889 3.840 3.916 0.116 7 0 "[ . 1 . 2]" 1
389 1 28 ALA HA 1 74 PHE HA . . 2.920 2.516 2.419 2.688 . 0 0 "[ . 1 . 2]" 1
390 1 2 LEU MD1 1 28 ALA HA . . 3.230 2.103 1.980 2.193 . 0 0 "[ . 1 . 2]" 1
391 1 3 LYS HA 1 21 ARG HA . . 2.870 2.626 2.274 2.762 . 0 0 "[ . 1 . 2]" 1
392 1 6 THR MG 1 51 SER HA . . 2.590 2.236 2.018 2.592 0.002 18 0 "[ . 1 . 2]" 1
393 1 6 THR MG 1 20 THR HB . . 2.500 2.540 2.502 2.574 0.074 12 0 "[ . 1 . 2]" 1
394 1 6 THR HA 1 6 THR MG . . 2.780 2.504 2.471 2.536 . 0 0 "[ . 1 . 2]" 1
395 1 4 CYS HB3 1 6 THR MG . . 3.420 3.111 2.777 3.376 . 0 0 "[ . 1 . 2]" 1
396 1 4 CYS HB2 1 6 THR MG . . 3.280 2.276 1.984 3.148 . 0 0 "[ . 1 . 2]" 1
397 1 32 THR HA 1 32 THR MG . . 2.730 2.214 2.041 2.359 . 0 0 "[ . 1 . 2]" 1
398 1 30 MET HG3 1 53 SER HB2 . . 3.410 3.422 3.291 3.489 0.079 3 0 "[ . 1 . 2]" 1
399 1 30 MET QB 1 53 SER HB2 . . 3.330 2.196 2.012 2.343 . 0 0 "[ . 1 . 2]" 1
400 1 26 ASP HA 1 54 SER HB3 . . 3.190 2.124 1.984 2.492 . 0 0 "[ . 1 . 2]" 1
401 1 9 GLU HA 1 10 PRO HD2 . . 2.520 2.222 1.961 2.530 0.010 17 0 "[ . 1 . 2]" 1
402 1 40 TYR HA 1 41 PRO HD2 . . 3.280 2.280 2.043 2.517 . 0 0 "[ . 1 . 2]" 1
403 1 40 TYR HA 1 41 PRO HD3 . . 3.090 2.644 2.251 3.022 . 0 0 "[ . 1 . 2]" 1
404 1 5 TYR HA 1 5 TYR QD . . 3.360 2.540 1.976 2.819 . 0 0 "[ . 1 . 2]" 1
405 1 60 ASP HA 1 61 PRO HD2 . . 2.760 2.195 1.946 2.539 . 0 0 "[ . 1 . 2]" 1
406 1 60 ASP HA 1 60 ASP HB2 . . 2.920 2.835 2.526 2.989 0.069 6 0 "[ . 1 . 2]" 1
407 1 60 ASP HA 1 61 PRO HD3 . . 2.670 2.550 2.296 2.827 0.157 17 0 "[ . 1 . 2]" 1
408 1 75 ARG HB2 1 78 CYS QB . . 3.420 2.342 2.056 2.496 . 0 0 "[ . 1 . 2]" 1
409 1 49 THR HA 1 49 THR MG . . 2.660 2.110 2.001 2.277 . 0 0 "[ . 1 . 2]" 1
410 1 49 THR HA 1 49 THR HB . . 2.570 2.605 2.482 2.683 0.113 17 0 "[ . 1 . 2]" 1
411 1 5 TYR QD 1 80 SER HA . . 3.420 2.905 2.415 3.563 0.143 19 0 "[ . 1 . 2]" 1
412 1 5 TYR HB3 1 17 ARG HA . . 3.080 2.408 1.990 2.797 . 0 0 "[ . 1 . 2]" 1
413 1 9 GLU HA 1 10 PRO HD3 . . 2.880 2.647 2.287 2.976 0.096 7 0 "[ . 1 . 2]" 1
414 1 75 ARG HA 1 75 ARG HB2 . . 2.970 3.015 3.012 3.017 0.047 8 0 "[ . 1 . 2]" 1
415 1 79 ASN HA 1 79 ASN HB2 . . 2.970 2.485 2.304 2.669 . 0 0 "[ . 1 . 2]" 1
416 1 79 ASN HA 1 79 ASN HB3 . . 2.940 2.444 2.290 2.645 . 0 0 "[ . 1 . 2]" 1
417 1 7 CYS HB2 1 16 CYS HA . . 3.440 3.186 2.715 3.534 0.094 17 0 "[ . 1 . 2]" 1
418 1 7 CYS HB3 1 16 CYS HA . . 3.060 2.107 1.937 2.513 . 0 0 "[ . 1 . 2]" 1
419 1 16 CYS HA 1 16 CYS HB2 . . 3.020 2.495 2.388 2.663 . 0 0 "[ . 1 . 2]" 1
420 1 55 SER HA 1 55 SER HB2 . . 2.800 2.605 2.591 2.616 . 0 0 "[ . 1 . 2]" 1
421 1 55 SER HA 1 55 SER HB3 . . 2.820 2.337 2.328 2.346 . 0 0 "[ . 1 . 2]" 1
422 1 54 SER HA 1 54 SER HB2 . . 2.690 2.522 2.438 2.594 . 0 0 "[ . 1 . 2]" 1
423 1 26 ASP HA 1 54 SER HA . . 2.590 2.422 2.151 2.610 0.020 13 0 "[ . 1 . 2]" 1
424 1 69 LEU HB3 1 69 LEU HG . . 2.820 2.576 2.307 2.876 0.056 18 0 "[ . 1 . 2]" 1
425 1 69 LEU HB2 1 69 LEU HG . . 2.880 2.462 2.306 2.827 . 0 0 "[ . 1 . 2]" 1
426 1 20 THR HA 1 20 THR MG . . 2.610 2.448 2.421 2.456 . 0 0 "[ . 1 . 2]" 1
427 1 32 THR HA 1 70 ILE HA . . 2.940 3.013 2.977 3.059 0.119 12 0 "[ . 1 . 2]" 1
428 1 19 ILE HB 1 19 ILE MD . . 2.960 2.413 2.284 3.216 0.256 18 0 "[ . 1 . 2]" 1
429 1 19 ILE MD 1 19 ILE MG . . 2.440 2.013 1.955 2.094 . 0 0 "[ . 1 . 2]" 1
430 1 19 ILE MD 1 77 LEU MD2 . . 3.280 3.248 2.295 3.340 0.060 19 0 "[ . 1 . 2]" 1
431 1 82 LEU HA 1 82 LEU MD1 . . 2.940 3.369 2.719 3.859 0.919 9 9 "[** *-* +1** * 2]" 1
432 1 76 ASP HA 1 76 ASP HB3 . . 2.960 2.394 2.362 2.534 . 0 0 "[ . 1 . 2]" 1
433 1 53 SER HA 1 53 SER HB2 . . 2.780 2.422 2.404 2.448 . 0 0 "[ . 1 . 2]" 1
434 1 23 LYS HA 1 24 PRO HD2 . . 2.740 2.540 2.524 2.558 . 0 0 "[ . 1 . 2]" 1
435 1 31 THR HB 1 71 PHE HB2 . . 3.210 2.152 1.981 2.523 . 0 0 "[ . 1 . 2]" 1
436 1 31 THR HA 1 31 THR MG . . 2.790 2.264 2.053 2.420 . 0 0 "[ . 1 . 2]" 1
437 1 31 THR HA 1 50 ARG HA . . 2.850 2.128 1.990 2.277 . 0 0 "[ . 1 . 2]" 1
438 1 31 THR HA 1 50 ARG HG3 . . 2.980 2.197 1.961 2.658 . 0 0 "[ . 1 . 2]" 1
439 1 31 THR HA 1 50 ARG HG2 . . 3.500 3.543 3.383 3.635 0.135 6 0 "[ . 1 . 2]" 1
440 1 30 MET HA 1 30 MET HG3 . . 3.190 2.506 2.226 2.686 . 0 0 "[ . 1 . 2]" 1
441 1 30 MET HA 1 30 MET HG2 . . 3.560 2.581 2.400 2.902 . 0 0 "[ . 1 . 2]" 1
442 1 30 MET ME 1 70 ILE MG . . 3.270 2.382 1.895 2.917 . 0 0 "[ . 1 . 2]" 1
443 1 30 MET HG3 1 70 ILE MG . . 3.030 3.066 3.014 3.171 0.141 3 0 "[ . 1 . 2]" 1
444 1 30 MET HG2 1 70 ILE MG . . 3.250 2.361 2.232 2.790 . 0 0 "[ . 1 . 2]" 1
445 1 7 CYS HA 1 7 CYS HB2 . . 2.870 2.526 2.502 2.576 . 0 0 "[ . 1 . 2]" 1
446 1 7 CYS HA 1 7 CYS HB3 . . 2.830 2.386 2.346 2.406 . 0 0 "[ . 1 . 2]" 1
447 1 22 CYS QB 1 52 CYS HB2 . . 3.440 3.340 3.095 3.466 0.026 13 0 "[ . 1 . 2]" 1
448 1 27 THR HA 1 27 THR HB . . 2.460 2.481 2.446 2.528 0.068 20 0 "[ . 1 . 2]" 1
449 1 2 LEU MD1 1 27 THR HA . . 3.260 2.995 2.875 3.164 . 0 0 "[ . 1 . 2]" 1
450 1 59 THR H 1 70 ILE MG . . 3.670 3.971 3.378 4.455 0.785 13 8 "[* **.- * + * * 2]" 1
451 1 8 LYS HB3 1 9 GLU H . . 3.900 3.569 2.180 4.635 0.735 12 2 "[ . - 1 + . 2]" 1
452 1 19 ILE H 1 19 ILE MG . . 3.700 3.765 3.762 3.769 0.069 12 0 "[ . 1 . 2]" 1
453 1 19 ILE MG 1 20 THR H . . 3.280 2.940 2.143 3.256 . 0 0 "[ . 1 . 2]" 1
454 1 21 ARG HA 1 22 CYS H . . 2.390 2.145 2.140 2.148 . 0 0 "[ . 1 . 2]" 1
455 1 26 ASP HA 1 27 THR H . . 2.680 2.565 2.517 2.606 . 0 0 "[ . 1 . 2]" 1
456 1 32 THR H 1 32 THR HB . . 3.130 2.753 2.566 2.985 . 0 0 "[ . 1 . 2]" 1
457 1 58 ALA H 1 58 ALA HA . . 2.500 2.873 2.840 2.933 0.433 1 0 "[ . 1 . 2]" 1
458 1 70 ILE HA 1 71 PHE H . . 2.890 2.183 2.139 2.249 . 0 0 "[ . 1 . 2]" 1
459 1 75 ARG H 1 75 ARG HB2 . . 2.890 2.671 2.624 2.706 . 0 0 "[ . 1 . 2]" 1
460 1 75 ARG H 1 75 ARG QD . . 3.310 4.204 2.796 4.967 1.657 3 13 "[ + *-***** * *** *2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 15
_Distance_constraint_stats_list.Viol_count 176
_Distance_constraint_stats_list.Viol_total 399.966
_Distance_constraint_stats_list.Viol_max 0.315
_Distance_constraint_stats_list.Viol_rms 0.0746
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0667
_Distance_constraint_stats_list.Viol_average_violations_only 0.1136
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 CYS 5.152 0.205 13 0 "[ . 1 . 2]"
1 7 CYS 6.060 0.315 13 0 "[ . 1 . 2]"
1 16 CYS 6.060 0.315 13 0 "[ . 1 . 2]"
1 22 CYS 4.276 0.174 3 0 "[ . 1 . 2]"
1 29 CYS 5.152 0.205 13 0 "[ . 1 . 2]"
1 52 CYS 4.276 0.174 3 0 "[ . 1 . 2]"
1 56 CYS 2.867 0.175 14 0 "[ . 1 . 2]"
1 72 CYS 2.867 0.175 14 0 "[ . 1 . 2]"
1 73 CYS 1.644 0.151 13 0 "[ . 1 . 2]"
1 78 CYS 1.644 0.151 13 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 4 CYS SG 1 29 CYS SG . . 2.000 1.946 1.881 2.109 0.109 7 0 "[ . 1 . 2]" 2
2 1 4 CYS SG 1 29 CYS CB . . 3.000 3.080 2.879 3.161 0.161 11 0 "[ . 1 . 2]" 2
3 1 4 CYS CB 1 29 CYS SG . . 3.000 3.151 3.035 3.205 0.205 13 0 "[ . 1 . 2]" 2
4 1 7 CYS SG 1 16 CYS SG . . 2.000 2.057 1.838 2.178 0.178 5 0 "[ . 1 . 2]" 2
5 1 7 CYS SG 1 16 CYS CB . . 3.000 3.209 3.122 3.315 0.315 13 0 "[ . 1 . 2]" 2
6 1 7 CYS CB 1 16 CYS SG . . 3.000 3.001 2.942 3.147 0.147 16 0 "[ . 1 . 2]" 2
7 1 22 CYS SG 1 52 CYS SG . . 2.000 2.097 2.032 2.148 0.148 10 0 "[ . 1 . 2]" 2
8 1 22 CYS SG 1 52 CYS CB . . 3.000 3.116 3.072 3.174 0.174 3 0 "[ . 1 . 2]" 2
9 1 22 CYS CB 1 52 CYS SG . . 3.000 2.972 2.921 3.007 0.007 18 0 "[ . 1 . 2]" 2
10 1 56 CYS SG 1 72 CYS SG . . 2.000 1.956 1.924 1.987 . 0 0 "[ . 1 . 2]" 2
11 1 56 CYS SG 1 72 CYS CB . . 3.000 2.992 2.972 3.021 0.021 2 0 "[ . 1 . 2]" 2
12 1 56 CYS CB 1 72 CYS SG . . 3.000 3.141 3.087 3.175 0.175 14 0 "[ . 1 . 2]" 2
13 1 73 CYS SG 1 78 CYS SG . . 2.000 2.051 1.968 2.151 0.151 13 0 "[ . 1 . 2]" 2
14 1 73 CYS SG 1 78 CYS CB . . 3.000 3.025 2.988 3.137 0.137 16 0 "[ . 1 . 2]" 2
15 1 73 CYS CB 1 78 CYS SG . . 3.000 2.910 2.874 2.932 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 42
_Distance_constraint_stats_list.Viol_count 781
_Distance_constraint_stats_list.Viol_total 5384.148
_Distance_constraint_stats_list.Viol_max 0.697
_Distance_constraint_stats_list.Viol_rms 0.2014
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3205
_Distance_constraint_stats_list.Viol_average_violations_only 0.3447
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 LEU 1.054 0.113 10 0 "[ . 1 . 2]"
1 3 LYS 20.214 0.591 10 2 "[ . + - . 2]"
1 4 CYS 30.264 0.522 10 4 "[ * . *+ . - 2]"
1 20 THR 30.264 0.522 10 4 "[ * . *+ . - 2]"
1 22 CYS 1.054 0.113 10 0 "[ . 1 . 2]"
1 28 ALA 9.020 0.349 16 0 "[ . 1 . 2]"
1 29 CYS 25.257 0.697 16 20 [*******-*******+****]
1 30 MET 19.031 0.537 7 11 "[* ****+ *1-* . * *]"
1 31 THR 16.383 0.557 3 7 "[ *+ .* * * .* -2]"
1 32 THR 36.052 0.557 9 20 [********+********-**]
1 33 LEU 37.634 0.654 13 20 [***********-+*******]
1 34 VAL 38.375 0.631 5 20 [-***+***************]
1 47 VAL 38.375 0.631 5 20 [-***+***************]
1 49 THR 36.052 0.557 9 20 [********+********-**]
1 51 SER 19.031 0.537 7 11 "[* ****+ *1-* . * *]"
1 53 SER 30.844 0.591 3 20 [**+**-**************]
1 55 SER 21.824 0.591 3 20 [**+**-**************]
1 69 LEU 37.634 0.654 13 20 [***********-+*******]
1 71 PHE 16.383 0.557 3 7 "[ *+ .* * * .* -2]"
1 73 CYS 25.257 0.697 16 20 [*******-*******+****]
1 75 ARG 14.100 0.492 4 0 "[ . 1 . 2]"
1 76 ASP 14.313 0.591 10 2 "[ . + - . 2]"
1 77 LEU 5.901 0.419 7 0 "[ . 1 . 2]"
1 78 CYS 14.100 0.492 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 3 LYS H 1 76 ASP OD1 . . 1.800 2.203 2.018 2.368 0.568 10 2 "[ . + - . 2]" 3
2 1 3 LYS N 1 76 ASP OD1 . . 2.700 3.013 2.767 3.291 0.591 10 2 "[ . + - . 2]" 3
3 1 4 CYS H 1 20 THR O . . 1.800 2.162 1.860 2.302 0.502 18 1 "[ . 1 . + 2]" 3
4 1 4 CYS N 1 20 THR O . . 2.700 3.039 2.784 3.103 0.403 18 0 "[ . 1 . 2]" 3
5 1 4 CYS O 1 20 THR H . . 1.800 2.212 2.077 2.322 0.522 10 3 "[ * . -+ . 2]" 3
6 1 4 CYS O 1 20 THR N . . 2.700 3.100 2.966 3.206 0.506 10 2 "[ . + . - 2]" 3
7 1 2 LEU O 1 22 CYS H . . 1.800 1.810 1.782 1.871 0.071 10 0 "[ . 1 . 2]" 3
8 1 2 LEU O 1 22 CYS N . . 2.700 2.740 2.711 2.813 0.113 10 0 "[ . 1 . 2]" 3
9 1 28 ALA H 1 53 SER O . . 1.800 2.033 1.928 2.149 0.349 16 0 "[ . 1 . 2]" 3
10 1 28 ALA N 1 53 SER O . . 2.700 2.883 2.821 3.000 0.300 16 0 "[ . 1 . 2]" 3
11 1 29 CYS H 1 73 CYS O . . 1.800 1.810 1.775 1.880 0.080 18 0 "[ . 1 . 2]" 3
12 1 29 CYS N 1 73 CYS O . . 2.700 2.762 2.733 2.833 0.133 18 0 "[ . 1 . 2]" 3
13 1 30 MET H 1 51 SER O . . 1.800 1.990 1.805 2.071 0.271 2 0 "[ . 1 . 2]" 3
14 1 30 MET N 1 51 SER O . . 2.700 2.673 2.655 2.694 . 0 0 "[ . 1 . 2]" 3
15 1 31 THR H 1 71 PHE O . . 1.800 2.114 1.946 2.357 0.557 3 6 "[ *+ .* * * . -2]" 3
16 1 31 THR N 1 71 PHE O . . 2.700 2.708 2.672 2.738 0.038 8 0 "[ . 1 . 2]" 3
17 1 32 THR H 1 49 THR O . . 1.800 2.291 2.053 2.348 0.548 10 15 "[* -** ***+ * ** ****]" 3
18 1 32 THR N 1 49 THR O . . 2.700 3.007 2.736 3.176 0.476 7 0 "[ . 1 . 2]" 3
19 1 33 LEU H 1 69 LEU O . . 1.800 2.213 1.944 2.326 0.526 17 9 "[ ** ***- . + **]" 3
20 1 33 LEU N 1 69 LEU O . . 2.700 3.084 2.879 3.245 0.545 10 5 "[ *. -+** . 2]" 3
21 1 34 VAL H 1 47 VAL O . . 1.800 2.309 2.010 2.363 0.563 5 17 "[ ***+****1****** *-*]" 3
22 1 34 VAL N 1 47 VAL O . . 2.700 3.113 2.853 3.243 0.543 15 6 "[ * *1 *-+* 2]" 3
23 1 34 VAL O 1 47 VAL H . . 1.800 2.291 1.898 2.396 0.596 10 13 "[* *** -**+ *** * *2]" 3
24 1 34 VAL O 1 47 VAL N . . 2.700 3.206 2.876 3.331 0.631 5 12 "[- **+** *1 *** * *2]" 3
25 1 32 THR O 1 49 THR H . . 1.800 2.324 2.282 2.350 0.550 1 19 "[+***** **********-**]" 3
26 1 32 THR O 1 49 THR N . . 2.700 3.180 2.960 3.257 0.557 9 13 "[** ** *+1* *-.** **]" 3
27 1 30 MET O 1 51 SER H . . 1.800 2.226 1.995 2.337 0.537 7 11 "[* ****+ *1** . - *]" 3
28 1 30 MET O 1 51 SER N . . 2.700 3.036 2.845 3.202 0.502 11 1 "[ . 1+ . 2]" 3
29 1 28 ALA O 1 53 SER H . . 1.800 1.803 1.788 1.858 0.058 11 0 "[ . 1 . 2]" 3
30 1 28 ALA O 1 53 SER N . . 2.700 2.726 2.695 2.746 0.046 3 0 "[ . 1 . 2]" 3
31 1 53 SER OG 1 55 SER H . . 1.800 2.358 2.332 2.391 0.591 3 20 [**+***-*************] 3
32 1 53 SER OG 1 55 SER N . . 2.700 3.233 3.209 3.274 0.574 16 20 [*****-*********+****] 3
33 1 33 LEU O 1 69 LEU H . . 1.800 2.348 2.299 2.454 0.654 13 19 [****.***-***+*******] 3
34 1 33 LEU O 1 69 LEU N . . 2.700 3.236 3.091 3.304 0.604 13 16 "[*** -** *** +*.*****]" 3
35 1 31 THR O 1 71 PHE H . . 1.800 2.057 1.826 2.342 0.542 16 1 "[ . 1 .+ 2]" 3
36 1 31 THR O 1 71 PHE N . . 2.700 2.936 2.768 3.180 0.480 19 0 "[ . 1 . 2]" 3
37 1 29 CYS O 1 73 CYS H . . 1.800 2.414 2.362 2.497 0.697 16 20 [***************+-***] 3
38 1 29 CYS O 1 73 CYS N . . 2.700 3.271 3.224 3.341 0.641 16 20 [*******-*******+****] 3
39 1 3 LYS O 1 77 LEU H . . 1.800 1.973 1.856 2.219 0.419 7 0 "[ . 1 . 2]" 3
40 1 3 LYS O 1 77 LEU N . . 2.700 2.822 2.726 3.015 0.315 7 0 "[ . 1 . 2]" 3
41 1 75 ARG O 1 78 CYS H . . 1.800 2.219 2.181 2.292 0.492 4 0 "[ . 1 . 2]" 3
42 1 75 ARG O 1 78 CYS N . . 2.700 2.986 2.914 3.052 0.352 4 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Tuesday, April 30, 2024 4:06:50 AM GMT (wattos1)