NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
654999 |
6zzf   |
34548 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6zzf
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 470
_Distance_constraint_stats_list.Viol_count 2053
_Distance_constraint_stats_list.Viol_total 4207.829
_Distance_constraint_stats_list.Viol_max 1.722
_Distance_constraint_stats_list.Viol_rms 0.0837
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0224
_Distance_constraint_stats_list.Viol_average_violations_only 0.1025
_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 0.051 0.021 13 0 "[ . 1 . 2]"
1 2 LEU 7.685 0.221 19 0 "[ . 1 . 2]"
1 3 LYS 2.348 0.128 8 0 "[ . 1 . 2]"
1 4 CYS 4.913 0.176 5 0 "[ . 1 . 2]"
1 5 TYR 2.890 0.308 2 0 "[ . 1 . 2]"
1 6 THR 9.196 0.281 15 0 "[ . 1 . 2]"
1 7 CYS 8.277 0.281 15 0 "[ . 1 . 2]"
1 8 LYS 3.500 0.633 4 1 "[ +. 1 . 2]"
1 9 GLU 0.672 0.633 4 1 "[ +. 1 . 2]"
1 10 PRO 4.011 0.468 18 0 "[ . 1 . 2]"
1 11 MET 3.453 0.468 18 0 "[ . 1 . 2]"
1 13 SER 0.067 0.048 9 0 "[ . 1 . 2]"
1 14 ALA 3.418 0.397 17 0 "[ . 1 . 2]"
1 15 SER 5.581 0.397 17 0 "[ . 1 . 2]"
1 16 CYS 0.405 0.206 14 0 "[ . 1 . 2]"
1 17 ARG 0.573 0.088 13 0 "[ . 1 . 2]"
1 18 THR 1.059 0.088 13 0 "[ . 1 . 2]"
1 19 ILE 1.817 0.067 8 0 "[ . 1 . 2]"
1 20 THR 4.701 0.114 6 0 "[ . 1 . 2]"
1 21 ARG 3.749 0.155 4 0 "[ . 1 . 2]"
1 22 CYS 3.043 0.155 4 0 "[ . 1 . 2]"
1 23 LYS 2.180 0.257 1 0 "[ . 1 . 2]"
1 24 PRO 8.515 0.281 12 0 "[ . 1 . 2]"
1 25 GLU 13.186 0.540 12 2 "[ . - + . 2]"
1 26 ASP 6.563 0.168 12 0 "[ . 1 . 2]"
1 27 THR 2.243 0.105 8 0 "[ . 1 . 2]"
1 28 ALA 8.236 0.221 19 0 "[ . 1 . 2]"
1 29 CYS 0.258 0.064 16 0 "[ . 1 . 2]"
1 30 MET 2.985 0.136 17 0 "[ . 1 . 2]"
1 31 THR 5.628 0.602 19 1 "[ . 1 . +2]"
1 32 THR 2.582 0.190 19 0 "[ . 1 . 2]"
1 34 VAL 1.603 0.296 11 0 "[ . 1 . 2]"
1 35 THR 1.535 0.296 11 0 "[ . 1 . 2]"
1 38 ALA 5.555 0.679 1 1 "[+ . 1 . 2]"
1 39 GLU 9.467 0.679 1 1 "[+ . 1 . 2]"
1 40 TYR 6.057 0.544 1 3 "[+ - 1 . *]"
1 41 PRO 0.417 0.130 9 0 "[ . 1 . 2]"
1 42 PHE 4.024 0.575 18 1 "[ . 1 . + 2]"
1 43 ASN 1.794 0.219 9 0 "[ . 1 . 2]"
1 44 GLN 0.333 0.174 6 0 "[ . 1 . 2]"
1 46 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 VAL 4.683 0.602 19 1 "[ . 1 . +2]"
1 49 THR 0.722 0.116 8 0 "[ . 1 . 2]"
1 50 ARG 5.167 0.178 5 0 "[ . 1 . 2]"
1 51 SER 2.957 0.178 5 0 "[ . 1 . 2]"
1 52 CYS 3.605 0.166 19 0 "[ . 1 . 2]"
1 53 SER 2.807 0.094 17 0 "[ . 1 . 2]"
1 54 SER 2.056 0.076 14 0 "[ . 1 . 2]"
1 55 SER 2.070 0.085 8 0 "[ . 1 . 2]"
1 56 CYS 1.395 0.123 17 0 "[ . 1 . 2]"
1 57 VAL 0.145 0.099 6 0 "[ . 1 . 2]"
1 58 ALA 12.793 0.434 4 0 "[ . 1 . 2]"
1 59 THR 9.354 0.949 4 2 "[ - +. 1 . 2]"
1 60 ASP 6.431 0.409 8 0 "[ . 1 . 2]"
1 61 PRO 4.689 0.211 17 0 "[ . 1 . 2]"
1 62 ASP 5.024 0.211 17 0 "[ . 1 . 2]"
1 63 SER 6.160 0.401 1 0 "[ . 1 . 2]"
1 64 ILE 11.317 0.423 6 0 "[ . 1 . 2]"
1 65 GLY 7.748 0.294 18 0 "[ . 1 . 2]"
1 66 ALA 9.978 0.240 12 0 "[ . 1 . 2]"
1 67 ALA 6.250 0.240 12 0 "[ . 1 . 2]"
1 68 HIS 4.068 0.243 16 0 "[ . 1 . 2]"
1 69 LEU 11.070 0.687 6 1 "[ .+ 1 . 2]"
1 70 ILE 6.482 0.949 4 2 "[ - +. 1 . 2]"
1 71 PHE 0.840 0.059 13 0 "[ . 1 . 2]"
1 72 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 CYS 0.273 0.067 13 0 "[ . 1 . 2]"
1 74 PHE 1.192 0.148 15 0 "[ . 1 . 2]"
1 75 ARG 29.208 1.722 12 16 "[**- ** ****+****** 2]"
1 76 ASP 3.481 0.121 4 0 "[ . 1 . 2]"
1 77 LEU 4.098 0.176 5 0 "[ . 1 . 2]"
1 78 CYS 3.748 0.121 19 0 "[ . 1 . 2]"
1 79 ASN 2.710 0.155 3 0 "[ . 1 . 2]"
1 80 SER 1.969 0.308 2 0 "[ . 1 . 2]"
1 81 GLU 1.878 0.392 16 0 "[ . 1 . 2]"
1 82 LEU 6.249 0.845 15 4 "[ - * 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 3.891 3.852 3.960 0.130 8 0 "[ . 1 . 2]" 1
2 1 74 PHE H 1 75 ARG H . . 3.190 2.490 2.348 2.572 . 0 0 "[ . 1 . 2]" 1
3 1 74 PHE HA 1 75 ARG H . . 3.390 2.857 2.810 2.905 . 0 0 "[ . 1 . 2]" 1
4 1 74 PHE HB2 1 75 ARG H . . 4.410 4.185 4.104 4.239 . 0 0 "[ . 1 . 2]" 1
5 1 75 ARG H 1 75 ARG HB3 . . 3.750 3.815 3.769 3.832 0.082 11 0 "[ . 1 . 2]" 1
6 1 16 CYS HA 1 17 ARG H . . 3.390 2.430 2.220 2.836 . 0 0 "[ . 1 . 2]" 1
7 1 17 ARG H 1 18 THR H . . 3.750 3.659 2.249 3.838 0.088 13 0 "[ . 1 . 2]" 1
8 1 17 ARG H 1 17 ARG HB2 . . 3.870 2.754 2.397 3.065 . 0 0 "[ . 1 . 2]" 1
9 1 16 CYS H 1 17 ARG H . . 4.660 3.554 2.895 4.084 . 0 0 "[ . 1 . 2]" 1
10 1 60 ASP H 1 60 ASP HB2 . . 3.190 2.845 2.175 3.536 0.346 2 0 "[ . 1 . 2]" 1
11 1 59 THR HA 1 60 ASP H . . 2.750 2.255 2.140 2.764 0.014 8 0 "[ . 1 . 2]" 1
12 1 60 ASP H 1 60 ASP HB3 . . 3.320 3.242 2.467 3.654 0.334 18 0 "[ . 1 . 2]" 1
13 1 59 THR H 1 60 ASP H . . 4.030 3.951 3.245 4.439 0.409 8 0 "[ . 1 . 2]" 1
14 1 29 CYS HB3 1 30 MET H . . 4.600 2.675 2.597 2.788 . 0 0 "[ . 1 . 2]" 1
15 1 30 MET H 1 30 MET QB . . 3.580 2.577 2.551 2.613 . 0 0 "[ . 1 . 2]" 1
16 1 30 MET H 1 52 CYS HA . . 4.600 3.301 3.070 3.505 . 0 0 "[ . 1 . 2]" 1
17 1 29 CYS HA 1 30 MET H . . 3.150 2.311 2.285 2.340 . 0 0 "[ . 1 . 2]" 1
18 1 76 ASP H 1 76 ASP HB2 . . 2.730 2.668 2.538 2.758 0.028 16 0 "[ . 1 . 2]" 1
19 1 75 ARG HA 1 76 ASP H . . 2.450 2.207 2.197 2.213 . 0 0 "[ . 1 . 2]" 1
20 1 2 LEU MD2 1 76 ASP H . . 3.220 3.282 3.227 3.341 0.121 4 0 "[ . 1 . 2]" 1
21 1 75 ARG HB3 1 76 ASP H . . 2.940 3.010 2.986 3.050 0.110 11 0 "[ . 1 . 2]" 1
22 1 77 LEU H 1 77 LEU HG . . 3.680 3.020 2.944 3.120 . 0 0 "[ . 1 . 2]" 1
23 1 76 ASP HB2 1 77 LEU H . . 4.550 4.153 4.055 4.269 . 0 0 "[ . 1 . 2]" 1
24 1 4 CYS HA 1 77 LEU H . . 3.850 2.682 2.337 2.818 . 0 0 "[ . 1 . 2]" 1
25 1 77 LEU H 1 77 LEU HA . . 2.920 2.276 2.273 2.280 . 0 0 "[ . 1 . 2]" 1
26 1 3 LYS H 1 77 LEU H . . 4.350 4.182 4.062 4.371 0.021 16 0 "[ . 1 . 2]" 1
27 1 77 LEU H 1 77 LEU MD2 . . 3.540 2.355 2.142 2.521 . 0 0 "[ . 1 . 2]" 1
28 1 76 ASP HB3 1 77 LEU H . . 3.990 3.376 3.326 3.457 . 0 0 "[ . 1 . 2]" 1
29 1 76 ASP HA 1 77 LEU H . . 2.690 2.145 2.140 2.151 . 0 0 "[ . 1 . 2]" 1
30 1 42 PHE H 1 42 PHE HB3 . . 4.000 3.183 2.332 3.823 . 0 0 "[ . 1 . 2]" 1
31 1 41 PRO HG2 1 42 PHE H . . 4.720 3.819 1.914 4.850 0.130 9 0 "[ . 1 . 2]" 1
32 1 42 PHE H 1 42 PHE QD . . 4.240 3.054 1.897 4.431 0.191 17 0 "[ . 1 . 2]" 1
33 1 40 TYR HA 1 42 PHE H . . 3.720 3.204 2.530 3.743 0.023 6 0 "[ . 1 . 2]" 1
34 1 41 PRO HB3 1 42 PHE H . . 4.500 3.701 3.258 4.197 . 0 0 "[ . 1 . 2]" 1
35 1 42 PHE H 1 42 PHE HB2 . . 3.520 3.052 2.178 4.095 0.575 18 1 "[ . 1 . + 2]" 1
36 1 28 ALA H 1 28 ALA MB . . 3.090 2.721 2.700 2.735 . 0 0 "[ . 1 . 2]" 1
37 1 27 THR H 1 28 ALA H . . 2.650 2.015 1.956 2.093 . 0 0 "[ . 1 . 2]" 1
38 1 27 THR MG 1 28 ALA H . . 4.110 4.196 4.173 4.215 0.105 8 0 "[ . 1 . 2]" 1
39 1 2 LEU MD1 1 28 ALA H . . 3.560 2.287 2.163 2.373 . 0 0 "[ . 1 . 2]" 1
40 1 26 ASP QB 1 28 ALA H . . 3.800 2.854 2.816 2.940 . 0 0 "[ . 1 . 2]" 1
41 1 34 VAL QG 1 35 THR H . . 4.130 2.797 1.967 3.658 . 0 0 "[ . 1 . 2]" 1
42 1 34 VAL HB 1 35 THR H . . 4.290 4.052 3.166 4.290 0.000 8 0 "[ . 1 . 2]" 1
43 1 35 THR H 1 35 THR MG . . 4.420 2.804 1.920 3.985 . 0 0 "[ . 1 . 2]" 1
44 1 6 THR HB 1 7 CYS H . . 3.150 3.324 3.208 3.431 0.281 15 0 "[ . 1 . 2]" 1
45 1 6 THR MG 1 7 CYS H . . 4.070 4.218 4.166 4.249 0.179 14 0 "[ . 1 . 2]" 1
46 1 7 CYS H 1 50 ARG H . . 3.880 3.916 3.749 3.995 0.115 11 0 "[ . 1 . 2]" 1
47 1 6 THR HA 1 7 CYS H . . 3.390 2.153 2.142 2.168 . 0 0 "[ . 1 . 2]" 1
48 1 61 PRO HD2 1 62 ASP H . . 3.530 3.242 2.651 3.537 0.007 6 0 "[ . 1 . 2]" 1
49 1 62 ASP H 1 62 ASP HB2 . . 3.070 2.438 2.192 2.804 . 0 0 "[ . 1 . 2]" 1
50 1 61 PRO HB2 1 62 ASP H . . 4.010 2.538 1.913 3.833 . 0 0 "[ . 1 . 2]" 1
51 1 61 PRO HD3 1 62 ASP H . . 4.190 4.119 3.840 4.255 0.065 6 0 "[ . 1 . 2]" 1
52 1 61 PRO HA 1 62 ASP H . . 3.300 3.471 3.369 3.511 0.211 17 0 "[ . 1 . 2]" 1
53 1 62 ASP H 1 62 ASP HB3 . . 3.570 3.503 2.862 3.666 0.096 11 0 "[ . 1 . 2]" 1
54 1 61 PRO QG 1 62 ASP H . . 3.790 2.107 1.741 3.049 . 0 0 "[ . 1 . 2]" 1
55 1 28 ALA MB 1 29 CYS H . . 3.070 2.762 2.587 2.983 . 0 0 "[ . 1 . 2]" 1
56 1 2 LEU MD2 1 29 CYS H . . 4.270 4.224 3.960 4.334 0.064 16 0 "[ . 1 . 2]" 1
57 1 29 CYS H 1 29 CYS HB3 . . 4.020 3.690 3.645 3.719 . 0 0 "[ . 1 . 2]" 1
58 1 28 ALA HA 1 29 CYS H . . 2.690 2.281 2.186 2.351 . 0 0 "[ . 1 . 2]" 1
59 1 29 CYS H 1 29 CYS HB2 . . 3.330 2.550 2.463 2.670 . 0 0 "[ . 1 . 2]" 1
60 1 2 LEU MD1 1 29 CYS H . . 3.810 3.349 3.148 3.560 . 0 0 "[ . 1 . 2]" 1
61 1 29 CYS H 1 74 PHE HA . . 4.010 3.594 3.497 3.677 . 0 0 "[ . 1 . 2]" 1
62 1 68 HIS H 1 68 HIS HB3 . . 4.190 3.690 3.486 3.911 . 0 0 "[ . 1 . 2]" 1
63 1 67 ALA MB 1 68 HIS H . . 3.660 3.421 2.856 3.721 0.061 6 0 "[ . 1 . 2]" 1
64 1 68 HIS H 1 69 LEU H . . 4.440 3.576 2.492 4.618 0.178 10 0 "[ . 1 . 2]" 1
65 1 67 ALA HA 1 68 HIS H . . 3.380 2.916 2.407 3.477 0.097 20 0 "[ . 1 . 2]" 1
66 1 66 ALA MB 1 68 HIS H . . 4.280 4.121 3.052 4.443 0.163 7 0 "[ . 1 . 2]" 1
67 1 68 HIS H 1 68 HIS HB2 . . 3.800 2.563 2.180 2.916 . 0 0 "[ . 1 . 2]" 1
68 1 2 LEU MD2 1 22 CYS H . . 4.630 4.451 4.262 4.560 . 0 0 "[ . 1 . 2]" 1
69 1 3 LYS QG 1 22 CYS H . . 4.270 3.681 2.922 4.097 . 0 0 "[ . 1 . 2]" 1
70 1 1 MET QG 1 22 CYS H . . 4.040 3.509 3.051 3.849 . 0 0 "[ . 1 . 2]" 1
71 1 4 CYS H 1 22 CYS H . . 4.100 4.043 3.578 4.141 0.041 6 0 "[ . 1 . 2]" 1
72 1 21 ARG HB2 1 22 CYS H . . 3.900 4.032 4.008 4.055 0.155 4 0 "[ . 1 . 2]" 1
73 1 21 ARG HB3 1 22 CYS H . . 3.870 3.450 3.397 3.518 . 0 0 "[ . 1 . 2]" 1
74 1 2 LEU MD1 1 22 CYS H . . 4.860 4.807 4.671 4.875 0.015 2 0 "[ . 1 . 2]" 1
75 1 3 LYS HA 1 22 CYS H . . 3.060 2.944 2.419 3.089 0.029 1 0 "[ . 1 . 2]" 1
76 1 20 THR MG 1 22 CYS H . . 4.140 4.131 4.068 4.174 0.034 14 0 "[ . 1 . 2]" 1
77 1 47 VAL H 1 47 VAL QG . . 3.710 2.242 1.959 3.039 . 0 0 "[ . 1 . 2]" 1
78 1 46 PRO HB3 1 47 VAL H . . 4.620 3.543 3.175 4.148 . 0 0 "[ . 1 . 2]" 1
79 1 73 CYS HB3 1 74 PHE H . . 3.600 3.384 3.328 3.555 . 0 0 "[ . 1 . 2]" 1
80 1 73 CYS HB2 1 74 PHE H . . 3.220 1.935 1.903 2.015 . 0 0 "[ . 1 . 2]" 1
81 1 74 PHE H 1 74 PHE HB3 . . 3.750 3.797 3.748 3.898 0.148 15 0 "[ . 1 . 2]" 1
82 1 73 CYS HA 1 74 PHE H . . 2.940 2.652 2.637 2.694 . 0 0 "[ . 1 . 2]" 1
83 1 74 PHE H 1 74 PHE QD . . 3.340 3.076 2.595 3.377 0.037 5 0 "[ . 1 . 2]" 1
84 1 74 PHE H 1 74 PHE HB2 . . 3.220 2.713 2.616 2.922 . 0 0 "[ . 1 . 2]" 1
85 1 74 PHE H 1 75 ARG HB2 . . 3.940 3.759 3.707 3.812 . 0 0 "[ . 1 . 2]" 1
86 1 69 LEU H 1 69 LEU HG . . 3.900 3.827 2.618 4.082 0.182 15 0 "[ . 1 . 2]" 1
87 1 69 LEU H 1 69 LEU HB2 . . 3.910 2.291 2.159 2.700 . 0 0 "[ . 1 . 2]" 1
88 1 69 LEU H 1 69 LEU MD1 . . 4.090 3.954 2.354 4.321 0.231 19 0 "[ . 1 . 2]" 1
89 1 68 HIS HA 1 69 LEU H . . 3.310 2.842 2.142 3.553 0.243 16 0 "[ . 1 . 2]" 1
90 1 69 LEU H 1 69 LEU MD2 . . 4.420 2.732 2.142 4.623 0.203 14 0 "[ . 1 . 2]" 1
91 1 67 ALA H 1 68 HIS H . . 3.500 3.057 2.412 3.704 0.204 10 0 "[ . 1 . 2]" 1
92 1 67 ALA H 1 67 ALA MB . . 2.800 2.264 2.040 2.364 . 0 0 "[ . 1 . 2]" 1
93 1 66 ALA HA 1 67 ALA H . . 2.790 2.775 2.194 2.924 0.134 13 0 "[ . 1 . 2]" 1
94 1 66 ALA MB 1 67 ALA H . . 3.480 3.666 3.499 3.720 0.240 12 0 "[ . 1 . 2]" 1
95 1 66 ALA H 1 67 ALA H . . 3.450 2.860 2.721 3.485 0.035 4 0 "[ . 1 . 2]" 1
96 1 39 GLU HB2 1 40 TYR H . . 3.810 3.460 2.289 4.004 0.194 14 0 "[ . 1 . 2]" 1
97 1 39 GLU HB3 1 40 TYR H . . 3.660 3.019 1.948 4.152 0.492 7 0 "[ . 1 . 2]" 1
98 1 40 TYR H 1 40 TYR HB3 . . 3.050 2.934 2.180 3.594 0.544 1 3 "[+ - 1 . *]" 1
99 1 39 GLU HA 1 40 TYR H . . 2.750 2.472 2.221 3.137 0.387 7 0 "[ . 1 . 2]" 1
100 1 44 GLN H 1 44 GLN HB2 . . 3.620 2.846 2.206 3.794 0.174 6 0 "[ . 1 . 2]" 1
101 1 43 ASN HB3 1 44 GLN H . . 4.320 3.251 2.003 4.342 0.022 10 0 "[ . 1 . 2]" 1
102 1 44 GLN H 1 44 GLN HB3 . . 4.100 2.995 2.408 3.643 . 0 0 "[ . 1 . 2]" 1
103 1 44 GLN H 1 44 GLN QG . . 4.020 3.001 1.921 4.087 0.067 9 0 "[ . 1 . 2]" 1
104 1 64 ILE H 1 64 ILE QG . . 3.730 2.344 2.032 3.013 . 0 0 "[ . 1 . 2]" 1
105 1 64 ILE H 1 64 ILE HB . . 3.280 2.934 2.489 3.703 0.423 6 0 "[ . 1 . 2]" 1
106 1 63 SER HA 1 64 ILE H . . 3.030 2.861 2.266 3.005 . 0 0 "[ . 1 . 2]" 1
107 1 64 ILE H 1 64 ILE MG . . 3.850 3.397 1.991 3.968 0.118 10 0 "[ . 1 . 2]" 1
108 1 63 SER QB 1 64 ILE H . . 3.630 3.827 3.714 4.031 0.401 1 0 "[ . 1 . 2]" 1
109 1 4 CYS H 1 21 ARG HA . . 3.940 3.915 3.553 3.996 0.056 2 0 "[ . 1 . 2]" 1
110 1 4 CYS H 1 4 CYS HB2 . . 3.380 2.833 2.593 2.914 . 0 0 "[ . 1 . 2]" 1
111 1 3 LYS QG 1 4 CYS H . . 4.440 4.016 3.806 4.236 . 0 0 "[ . 1 . 2]" 1
112 1 4 CYS H 1 20 THR HB . . 3.820 3.852 3.740 3.909 0.089 14 0 "[ . 1 . 2]" 1
113 1 4 CYS H 1 77 LEU MD2 . . 4.010 3.545 3.350 3.803 . 0 0 "[ . 1 . 2]" 1
114 1 3 LYS HA 1 4 CYS H . . 2.660 2.158 2.145 2.178 . 0 0 "[ . 1 . 2]" 1
115 1 4 CYS H 1 4 CYS HB3 . . 3.970 3.843 3.648 3.883 . 0 0 "[ . 1 . 2]" 1
116 1 4 CYS H 1 20 THR MG . . 4.160 4.249 4.225 4.274 0.114 6 0 "[ . 1 . 2]" 1
117 1 81 GLU H 1 81 GLU HB3 . . 3.850 3.636 3.502 3.876 0.026 20 0 "[ . 1 . 2]" 1
118 1 80 SER H 1 81 GLU H . . 3.350 2.878 2.172 3.413 0.063 11 0 "[ . 1 . 2]" 1
119 1 81 GLU H 1 81 GLU HG3 . . 3.970 3.201 2.049 3.951 . 0 0 "[ . 1 . 2]" 1
120 1 81 GLU H 1 81 GLU HB2 . . 3.510 2.498 2.200 2.867 . 0 0 "[ . 1 . 2]" 1
121 1 80 SER QB 1 81 GLU H . . 3.870 3.663 2.692 4.052 0.182 8 0 "[ . 1 . 2]" 1
122 1 75 ARG H 1 78 CYS H . . 4.210 4.287 4.249 4.331 0.121 19 0 "[ . 1 . 2]" 1
123 1 77 LEU H 1 78 CYS H . . 3.200 2.752 2.660 2.819 . 0 0 "[ . 1 . 2]" 1
124 1 77 LEU HA 1 78 CYS H . . 3.230 2.848 2.811 2.926 . 0 0 "[ . 1 . 2]" 1
125 1 78 CYS H 1 78 CYS QB . . 3.040 2.228 2.172 2.315 . 0 0 "[ . 1 . 2]" 1
126 1 78 CYS H 1 79 ASN H . . 3.130 2.775 2.681 2.817 . 0 0 "[ . 1 . 2]" 1
127 1 77 LEU MD2 1 78 CYS H . . 4.270 4.310 4.260 4.341 0.071 13 0 "[ . 1 . 2]" 1
128 1 76 ASP HA 1 78 CYS H . . 3.690 3.726 3.642 3.778 0.088 5 0 "[ . 1 . 2]" 1
129 1 75 ARG HB2 1 78 CYS H . . 4.050 4.067 3.915 4.113 0.063 11 0 "[ . 1 . 2]" 1
130 1 75 ARG HB3 1 78 CYS H . . 4.430 4.387 4.109 4.479 0.049 11 0 "[ . 1 . 2]" 1
131 1 7 CYS HB3 1 8 LYS H . . 3.870 3.545 3.380 3.878 0.008 4 0 "[ . 1 . 2]" 1
132 1 8 LYS H 1 8 LYS QG . . 3.710 2.921 1.876 3.884 0.174 12 0 "[ . 1 . 2]" 1
133 1 8 LYS H 1 9 GLU H . . 3.100 2.731 2.142 3.055 . 0 0 "[ . 1 . 2]" 1
134 1 8 LYS H 1 8 LYS HB2 . . 3.290 2.625 2.221 3.680 0.390 4 0 "[ . 1 . 2]" 1
135 1 7 CYS HA 1 8 LYS H . . 2.610 2.545 2.227 2.718 0.108 6 0 "[ . 1 . 2]" 1
136 1 7 CYS HB2 1 8 LYS H . . 3.310 2.165 1.851 2.977 . 0 0 "[ . 1 . 2]" 1
137 1 27 THR H 1 54 SER HB3 . . 4.230 3.798 3.677 4.096 . 0 0 "[ . 1 . 2]" 1
138 1 27 THR H 1 54 SER HA . . 2.990 2.436 2.379 2.503 . 0 0 "[ . 1 . 2]" 1
139 1 26 ASP QB 1 27 THR H . . 3.870 2.806 2.726 2.935 . 0 0 "[ . 1 . 2]" 1
140 1 27 THR H 1 54 SER HB2 . . 4.560 4.573 4.543 4.594 0.034 19 0 "[ . 1 . 2]" 1
141 1 27 THR H 1 27 THR MG . . 3.290 2.832 2.794 2.874 . 0 0 "[ . 1 . 2]" 1
142 1 2 LEU MD2 1 3 LYS H . . 3.210 1.984 1.956 2.049 . 0 0 "[ . 1 . 2]" 1
143 1 3 LYS H 1 3 LYS QG . . 3.850 3.229 2.771 3.612 . 0 0 "[ . 1 . 2]" 1
144 1 2 LEU HA 1 3 LYS H . . 3.000 2.144 2.140 2.147 . 0 0 "[ . 1 . 2]" 1
145 1 3 LYS H 1 77 LEU MD2 . . 4.350 4.336 4.147 4.383 0.033 16 0 "[ . 1 . 2]" 1
146 1 3 LYS H 1 76 ASP HB3 . . 4.240 2.674 2.570 2.853 . 0 0 "[ . 1 . 2]" 1
147 1 2 LEU MD1 1 3 LYS H . . 4.270 4.370 4.352 4.398 0.128 8 0 "[ . 1 . 2]" 1
148 1 3 LYS H 1 76 ASP HA . . 3.260 2.762 2.670 2.894 . 0 0 "[ . 1 . 2]" 1
149 1 39 GLU H 1 39 GLU HB2 . . 3.360 2.992 2.283 3.831 0.471 5 0 "[ . 1 . 2]" 1
150 1 39 GLU H 1 39 GLU HB3 . . 3.750 3.354 2.706 3.792 0.042 1 0 "[ . 1 . 2]" 1
151 1 38 ALA MB 1 39 GLU H . . 3.390 3.486 2.035 3.720 0.330 10 0 "[ . 1 . 2]" 1
152 1 38 ALA H 1 39 GLU H . . 3.440 3.202 2.647 3.767 0.327 20 0 "[ . 1 . 2]" 1
153 1 38 ALA HA 1 39 GLU H . . 2.860 2.591 2.170 3.539 0.679 1 1 "[+ . 1 . 2]" 1
154 1 48 VAL HB 1 49 THR H . . 3.900 2.870 2.303 3.370 . 0 0 "[ . 1 . 2]" 1
155 1 73 CYS H 1 73 CYS HB3 . . 4.200 3.548 3.277 3.656 . 0 0 "[ . 1 . 2]" 1
156 1 28 ALA MB 1 73 CYS H . . 3.640 3.552 3.382 3.651 0.011 10 0 "[ . 1 . 2]" 1
157 1 29 CYS H 1 73 CYS H . . 3.220 2.633 2.521 2.768 . 0 0 "[ . 1 . 2]" 1
158 1 72 CYS HA 1 73 CYS H . . 2.780 2.407 2.357 2.539 . 0 0 "[ . 1 . 2]" 1
159 1 72 CYS QB 1 73 CYS H . . 3.890 2.390 2.127 2.498 . 0 0 "[ . 1 . 2]" 1
160 1 30 MET HA 1 73 CYS H . . 4.300 4.284 4.191 4.367 0.067 13 0 "[ . 1 . 2]" 1
161 1 29 CYS HB2 1 73 CYS H . . 4.220 3.144 3.044 3.399 . 0 0 "[ . 1 . 2]" 1
162 1 18 THR H 1 18 THR MG . . 4.230 3.978 3.833 4.025 . 0 0 "[ . 1 . 2]" 1
163 1 18 THR H 1 18 THR HB . . 3.200 2.996 2.722 3.179 . 0 0 "[ . 1 . 2]" 1
164 1 53 SER HB2 1 54 SER H . . 3.930 3.863 3.787 3.932 0.002 2 0 "[ . 1 . 2]" 1
165 1 54 SER H 1 54 SER HB3 . . 3.300 3.280 3.104 3.345 0.045 19 0 "[ . 1 . 2]" 1
166 1 53 SER HA 1 54 SER H . . 2.490 2.274 2.229 2.337 . 0 0 "[ . 1 . 2]" 1
167 1 54 SER H 1 54 SER HB2 . . 3.590 3.577 3.541 3.640 0.050 4 0 "[ . 1 . 2]" 1
168 1 53 SER HB3 1 54 SER H . . 4.050 3.955 3.812 4.065 0.015 17 0 "[ . 1 . 2]" 1
169 1 54 SER H 1 55 SER H . . 2.750 2.604 2.515 2.691 . 0 0 "[ . 1 . 2]" 1
170 1 52 CYS H 1 52 CYS HB3 . . 3.450 3.594 3.590 3.616 0.166 19 0 "[ . 1 . 2]" 1
171 1 6 THR MG 1 52 CYS H . . 3.210 3.176 2.959 3.238 0.028 9 0 "[ . 1 . 2]" 1
172 1 51 SER HA 1 52 CYS H . . 2.600 2.375 2.292 2.489 . 0 0 "[ . 1 . 2]" 1
173 1 52 CYS H 1 52 CYS HB2 . . 3.030 2.664 2.641 2.684 . 0 0 "[ . 1 . 2]" 1
174 1 51 SER QB 1 52 CYS H . . 2.900 2.561 2.397 2.957 0.057 9 0 "[ . 1 . 2]" 1
175 1 28 ALA MB 1 53 SER H . . 4.220 3.953 3.847 4.127 . 0 0 "[ . 1 . 2]" 1
176 1 53 SER H 1 53 SER HB2 . . 3.450 3.458 3.432 3.492 0.042 12 0 "[ . 1 . 2]" 1
177 1 52 CYS HB3 1 53 SER H . . 3.670 2.757 2.699 2.878 . 0 0 "[ . 1 . 2]" 1
178 1 28 ALA H 1 53 SER H . . 3.580 3.560 3.488 3.619 0.039 10 0 "[ . 1 . 2]" 1
179 1 53 SER H 1 54 SER H . . 4.310 4.352 4.327 4.386 0.076 14 0 "[ . 1 . 2]" 1
180 1 52 CYS HA 1 53 SER H . . 2.850 2.292 2.250 2.315 . 0 0 "[ . 1 . 2]" 1
181 1 29 CYS HA 1 53 SER H . . 4.020 3.034 2.886 3.237 . 0 0 "[ . 1 . 2]" 1
182 1 53 SER H 1 53 SER HB3 . . 3.190 2.828 2.775 2.855 . 0 0 "[ . 1 . 2]" 1
183 1 52 CYS HB2 1 53 SER H . . 4.120 3.669 3.621 3.762 . 0 0 "[ . 1 . 2]" 1
184 1 26 ASP QB 1 53 SER H . . 3.750 3.291 3.130 3.407 . 0 0 "[ . 1 . 2]" 1
185 1 79 ASN H 1 79 ASN HB2 . . 3.860 3.835 3.571 4.002 0.142 8 0 "[ . 1 . 2]" 1
186 1 77 LEU HA 1 79 ASN H . . 4.110 3.112 3.012 3.207 . 0 0 "[ . 1 . 2]" 1
187 1 5 TYR QE 1 79 ASN H . . 4.490 4.535 4.229 4.645 0.155 3 0 "[ . 1 . 2]" 1
188 1 79 ASN H 1 80 SER H . . 4.290 4.231 3.881 4.437 0.147 11 0 "[ . 1 . 2]" 1
189 1 78 CYS QB 1 79 ASN H . . 4.350 3.565 3.517 3.634 . 0 0 "[ . 1 . 2]" 1
190 1 5 TYR QD 1 79 ASN H . . 3.970 3.751 3.368 4.024 0.054 16 0 "[ . 1 . 2]" 1
191 1 79 ASN H 1 79 ASN HB3 . . 3.650 3.260 2.787 3.561 . 0 0 "[ . 1 . 2]" 1
192 1 57 VAL H 1 57 VAL HB . . 3.990 3.492 2.833 3.950 . 0 0 "[ . 1 . 2]" 1
193 1 56 CYS HA 1 57 VAL H . . 3.400 2.148 2.139 2.170 . 0 0 "[ . 1 . 2]" 1
194 1 70 ILE H 1 70 ILE HB . . 3.610 2.683 2.493 2.875 . 0 0 "[ . 1 . 2]" 1
195 1 69 LEU HA 1 70 ILE H . . 3.240 2.226 2.139 2.419 . 0 0 "[ . 1 . 2]" 1
196 1 69 LEU HB3 1 70 ILE H . . 4.300 3.139 2.421 3.884 . 0 0 "[ . 1 . 2]" 1
197 1 22 CYS QB 1 23 LYS H . . 2.930 1.969 1.921 2.102 . 0 0 "[ . 1 . 2]" 1
198 1 23 LYS H 1 23 LYS QD . . 4.370 3.755 1.968 4.512 0.142 1 0 "[ . 1 . 2]" 1
199 1 23 LYS H 1 23 LYS QE . . 4.010 3.882 2.365 4.056 0.046 3 0 "[ . 1 . 2]" 1
200 1 22 CYS HA 1 23 LYS H . . 3.080 2.625 2.550 2.654 . 0 0 "[ . 1 . 2]" 1
201 1 23 LYS H 1 23 LYS HG2 . . 3.590 2.443 1.905 3.580 . 0 0 "[ . 1 . 2]" 1
202 1 23 LYS H 1 23 LYS HB2 . . 3.110 2.795 2.267 2.869 . 0 0 "[ . 1 . 2]" 1
203 1 23 LYS H 1 23 LYS HG3 . . 3.330 2.495 2.012 3.587 0.257 1 0 "[ . 1 . 2]" 1
204 1 23 LYS H 1 23 LYS HB3 . . 3.590 3.582 3.542 3.597 0.007 18 0 "[ . 1 . 2]" 1
205 1 23 LYS H 1 26 ASP QB . . 4.150 2.825 2.767 2.876 . 0 0 "[ . 1 . 2]" 1
206 1 6 THR H 1 6 THR MG . . 4.050 2.419 2.196 2.741 . 0 0 "[ . 1 . 2]" 1
207 1 5 TYR HB3 1 6 THR H . . 4.740 4.156 3.714 4.282 . 0 0 "[ . 1 . 2]" 1
208 1 6 THR H 1 18 THR H . . 4.480 3.606 3.063 4.270 . 0 0 "[ . 1 . 2]" 1
209 1 6 THR H 1 18 THR HB . . 4.220 4.186 3.958 4.297 0.077 5 0 "[ . 1 . 2]" 1
210 1 5 TYR HA 1 6 THR H . . 3.320 2.359 2.153 2.493 . 0 0 "[ . 1 . 2]" 1
211 1 30 MET H 1 51 SER H . . 3.730 3.201 3.050 3.418 . 0 0 "[ . 1 . 2]" 1
212 1 50 ARG QB 1 51 SER H . . 3.470 3.569 3.505 3.648 0.178 5 0 "[ . 1 . 2]" 1
213 1 50 ARG HA 1 51 SER H . . 2.770 2.177 2.154 2.198 . 0 0 "[ . 1 . 2]" 1
214 1 31 THR HA 1 51 SER H . . 4.120 3.414 3.199 3.575 . 0 0 "[ . 1 . 2]" 1
215 1 51 SER H 1 52 CYS H . . 4.370 4.396 4.360 4.424 0.054 5 0 "[ . 1 . 2]" 1
216 1 51 SER H 1 51 SER QB . . 3.560 2.958 2.682 3.291 . 0 0 "[ . 1 . 2]" 1
217 1 57 VAL HB 1 58 ALA H . . 4.110 3.241 1.945 4.209 0.099 6 0 "[ . 1 . 2]" 1
218 1 58 ALA H 1 59 THR H . . 4.200 4.323 4.225 4.460 0.260 4 0 "[ . 1 . 2]" 1
219 1 58 ALA H 1 58 ALA MB . . 2.750 2.312 2.163 2.344 . 0 0 "[ . 1 . 2]" 1
220 1 25 GLU QG 1 26 ASP H . . 3.660 2.622 1.965 3.741 0.081 17 0 "[ . 1 . 2]" 1
221 1 26 ASP H 1 26 ASP QB . . 2.940 2.177 2.161 2.200 . 0 0 "[ . 1 . 2]" 1
222 1 23 LYS HB2 1 26 ASP H . . 3.780 2.521 2.373 2.936 . 0 0 "[ . 1 . 2]" 1
223 1 23 LYS H 1 26 ASP H . . 4.110 4.150 4.111 4.224 0.114 1 0 "[ . 1 . 2]" 1
224 1 25 GLU H 1 26 ASP H . . 2.970 2.480 2.449 2.513 . 0 0 "[ . 1 . 2]" 1
225 1 25 GLU HA 1 26 ASP H . . 3.340 3.494 3.488 3.508 0.168 12 0 "[ . 1 . 2]" 1
226 1 25 GLU QB 1 26 ASP H . . 3.480 3.265 2.765 3.518 0.038 15 0 "[ . 1 . 2]" 1
227 1 15 SER H 1 15 SER HB2 . . 3.750 3.545 2.801 4.013 0.263 20 0 "[ . 1 . 2]" 1
228 1 14 ALA MB 1 15 SER H . . 3.950 2.626 1.877 3.718 . 0 0 "[ . 1 . 2]" 1
229 1 1 MET HB2 1 2 LEU H . . 4.080 3.559 2.126 4.101 0.021 13 0 "[ . 1 . 2]" 1
230 1 2 LEU H 1 22 CYS QB . . 4.230 3.912 3.659 4.135 . 0 0 "[ . 1 . 2]" 1
231 1 2 LEU H 1 2 LEU HB2 . . 3.200 2.205 2.195 2.235 . 0 0 "[ . 1 . 2]" 1
232 1 1 MET QG 1 2 LEU H . . 4.240 2.514 1.937 3.640 . 0 0 "[ . 1 . 2]" 1
233 1 2 LEU H 1 2 LEU HG . . 4.290 4.203 4.189 4.234 . 0 0 "[ . 1 . 2]" 1
234 1 2 LEU H 1 2 LEU HB3 . . 3.120 2.887 2.874 2.895 . 0 0 "[ . 1 . 2]" 1
235 1 1 MET HB3 1 2 LEU H . . 4.000 3.627 3.324 4.010 0.010 12 0 "[ . 1 . 2]" 1
236 1 2 LEU H 1 2 LEU MD1 . . 4.410 4.318 4.302 4.326 . 0 0 "[ . 1 . 2]" 1
237 1 1 MET HA 1 2 LEU H . . 2.620 2.349 2.211 2.548 . 0 0 "[ . 1 . 2]" 1
238 1 38 ALA H 1 38 ALA MB . . 2.960 2.582 2.163 2.916 . 0 0 "[ . 1 . 2]" 1
239 1 48 VAL H 1 48 VAL MG1 . . 3.790 2.999 2.893 3.307 . 0 0 "[ . 1 . 2]" 1
240 1 47 VAL HA 1 48 VAL H . . 3.380 2.261 2.151 2.506 . 0 0 "[ . 1 . 2]" 1
241 1 47 VAL QG 1 48 VAL H . . 4.170 2.648 1.873 3.411 . 0 0 "[ . 1 . 2]" 1
242 1 32 THR H 1 48 VAL MG1 . . 4.700 4.750 4.309 4.878 0.178 17 0 "[ . 1 . 2]" 1
243 1 32 THR H 1 50 ARG HA . . 4.010 3.165 2.856 3.312 . 0 0 "[ . 1 . 2]" 1
244 1 32 THR H 1 49 THR H . . 3.500 2.961 2.481 3.406 . 0 0 "[ . 1 . 2]" 1
245 1 31 THR HA 1 32 THR H . . 2.760 2.176 2.141 2.303 . 0 0 "[ . 1 . 2]" 1
246 1 32 THR H 1 32 THR MG . . 4.190 3.866 3.797 3.962 . 0 0 "[ . 1 . 2]" 1
247 1 31 THR MG 1 32 THR H . . 3.300 2.539 2.171 2.859 . 0 0 "[ . 1 . 2]" 1
248 1 32 THR H 1 48 VAL MG2 . . 4.620 4.326 3.926 4.810 0.190 19 0 "[ . 1 . 2]" 1
249 1 21 ARG H 1 21 ARG QG . . 3.440 2.303 1.948 2.463 . 0 0 "[ . 1 . 2]" 1
250 1 20 THR HB 1 21 ARG H . . 4.020 4.025 3.942 4.056 0.036 10 0 "[ . 1 . 2]" 1
251 1 21 ARG H 1 21 ARG HB2 . . 2.970 2.785 2.747 2.852 . 0 0 "[ . 1 . 2]" 1
252 1 20 THR HA 1 21 ARG H . . 2.460 2.231 2.223 2.251 . 0 0 "[ . 1 . 2]" 1
253 1 20 THR MG 1 21 ARG H . . 3.000 2.215 2.172 2.252 . 0 0 "[ . 1 . 2]" 1
254 1 56 CYS H 1 56 CYS HB3 . . 3.430 2.253 2.226 2.275 . 0 0 "[ . 1 . 2]" 1
255 1 55 SER HA 1 56 CYS H . . 3.070 2.258 2.209 2.292 . 0 0 "[ . 1 . 2]" 1
256 1 55 SER HB2 1 56 CYS H . . 4.120 4.043 3.942 4.100 . 0 0 "[ . 1 . 2]" 1
257 1 56 CYS H 1 56 CYS HB2 . . 3.320 2.866 2.835 2.897 . 0 0 "[ . 1 . 2]" 1
258 1 34 VAL H 1 35 THR H . . 4.090 4.149 3.850 4.386 0.296 11 0 "[ . 1 . 2]" 1
259 1 34 VAL H 1 34 VAL QG . . 3.670 2.420 2.033 2.949 . 0 0 "[ . 1 . 2]" 1
260 1 34 VAL H 1 34 VAL HB . . 3.810 3.280 2.825 3.853 0.043 20 0 "[ . 1 . 2]" 1
261 1 34 VAL H 1 47 VAL QG . . 4.460 3.985 3.676 4.419 . 0 0 "[ . 1 . 2]" 1
262 1 34 VAL H 1 48 VAL HA . . 4.020 3.179 2.897 3.368 . 0 0 "[ . 1 . 2]" 1
263 1 62 ASP H 1 63 SER H . . 2.880 2.450 2.107 2.915 0.035 17 0 "[ . 1 . 2]" 1
264 1 63 SER H 1 64 ILE H . . 3.410 2.750 2.551 3.457 0.047 8 0 "[ . 1 . 2]" 1
265 1 62 ASP HB2 1 63 SER H . . 3.650 2.818 1.933 3.702 0.052 13 0 "[ . 1 . 2]" 1
266 1 62 ASP HB3 1 63 SER H . . 4.020 3.484 2.478 4.095 0.075 6 0 "[ . 1 . 2]" 1
267 1 63 SER H 1 63 SER QB . . 2.870 2.962 2.858 3.169 0.299 15 0 "[ . 1 . 2]" 1
268 1 71 PHE H 1 71 PHE HB3 . . 4.120 3.536 3.493 3.674 . 0 0 "[ . 1 . 2]" 1
269 1 71 PHE H 1 71 PHE QD . . 3.730 3.050 2.759 3.594 . 0 0 "[ . 1 . 2]" 1
270 1 32 THR HA 1 71 PHE H . . 4.480 3.827 3.558 4.099 . 0 0 "[ . 1 . 2]" 1
271 1 71 PHE H 1 71 PHE HB2 . . 3.730 2.322 2.231 2.640 . 0 0 "[ . 1 . 2]" 1
272 1 31 THR HB 1 71 PHE H . . 4.120 2.858 2.566 3.246 . 0 0 "[ . 1 . 2]" 1
273 1 24 PRO HD2 1 25 GLU H . . 4.080 2.648 2.647 2.650 . 0 0 "[ . 1 . 2]" 1
274 1 23 LYS HA 1 25 GLU H . . 4.340 4.251 4.228 4.269 . 0 0 "[ . 1 . 2]" 1
275 1 25 GLU H 1 25 GLU QG . . 3.170 2.166 1.923 3.710 0.540 12 2 "[ . - + . 2]" 1
276 1 24 PRO HD3 1 25 GLU H . . 3.560 3.839 3.838 3.841 0.281 12 0 "[ . 1 . 2]" 1
277 1 23 LYS HB2 1 25 GLU H . . 3.680 2.896 2.778 3.662 . 0 0 "[ . 1 . 2]" 1
278 1 24 PRO HB2 1 25 GLU H . . 3.280 3.360 3.346 3.384 0.104 12 0 "[ . 1 . 2]" 1
279 1 24 PRO HG2 1 25 GLU H . . 3.720 2.402 2.384 2.433 . 0 0 "[ . 1 . 2]" 1
280 1 24 PRO HB3 1 25 GLU H . . 4.090 4.156 4.147 4.171 0.081 12 0 "[ . 1 . 2]" 1
281 1 25 GLU H 1 25 GLU QB . . 2.730 2.585 2.110 2.677 . 0 0 "[ . 1 . 2]" 1
282 1 55 SER H 1 55 SER HB3 . . 3.700 3.737 3.715 3.762 0.062 12 0 "[ . 1 . 2]" 1
283 1 55 SER H 1 55 SER HB2 . . 3.910 3.971 3.940 3.995 0.085 8 0 "[ . 1 . 2]" 1
284 1 55 SER H 1 56 CYS H . . 3.350 3.260 3.191 3.414 0.064 2 0 "[ . 1 . 2]" 1
285 1 13 SER QB 1 14 ALA H . . 3.950 3.259 2.337 3.970 0.020 10 0 "[ . 1 . 2]" 1
286 1 14 ALA H 1 14 ALA MB . . 3.210 2.408 2.051 2.912 . 0 0 "[ . 1 . 2]" 1
287 1 14 ALA H 1 15 SER H . . 4.020 3.776 2.143 4.417 0.397 17 0 "[ . 1 . 2]" 1
288 1 10 PRO HB2 1 11 MET H . . 4.420 3.969 1.857 4.252 . 0 0 "[ . 1 . 2]" 1
289 1 10 PRO HA 1 11 MET H . . 2.900 2.538 2.173 3.368 0.468 18 0 "[ . 1 . 2]" 1
290 1 10 PRO HB3 1 11 MET H . . 4.370 4.384 3.132 4.548 0.178 20 0 "[ . 1 . 2]" 1
291 1 64 ILE QG 1 65 GLY H . . 4.600 3.685 1.994 4.542 . 0 0 "[ . 1 . 2]" 1
292 1 64 ILE H 1 65 GLY H . . 3.860 2.889 2.119 4.006 0.146 17 0 "[ . 1 . 2]" 1
293 1 64 ILE HB 1 65 GLY H . . 4.130 3.564 2.837 4.424 0.294 18 0 "[ . 1 . 2]" 1
294 1 64 ILE MG 1 65 GLY H . . 3.760 3.589 2.840 3.865 0.105 19 0 "[ . 1 . 2]" 1
295 1 64 ILE HA 1 65 GLY H . . 3.310 3.113 2.145 3.501 0.191 14 0 "[ . 1 . 2]" 1
296 1 81 GLU HB3 1 82 LEU H . . 3.730 2.704 2.112 3.628 . 0 0 "[ . 1 . 2]" 1
297 1 81 GLU HA 1 82 LEU H . . 3.160 2.539 2.139 3.552 0.392 16 0 "[ . 1 . 2]" 1
298 1 81 GLU HB2 1 82 LEU H . . 4.070 3.653 2.023 4.129 0.059 3 0 "[ . 1 . 2]" 1
299 1 71 PHE HA 1 72 CYS H . . 3.210 2.176 2.139 2.302 . 0 0 "[ . 1 . 2]" 1
300 1 71 PHE HB3 1 72 CYS H . . 3.830 3.488 2.780 3.790 . 0 0 "[ . 1 . 2]" 1
301 1 72 CYS H 1 72 CYS QB . . 3.830 3.098 2.963 3.270 . 0 0 "[ . 1 . 2]" 1
302 1 18 THR MG 1 19 ILE H . . 3.350 2.424 1.925 2.776 . 0 0 "[ . 1 . 2]" 1
303 1 19 ILE H 1 19 ILE HB . . 3.180 2.529 2.506 2.556 . 0 0 "[ . 1 . 2]" 1
304 1 18 THR HA 1 19 ILE H . . 2.790 2.181 2.144 2.295 . 0 0 "[ . 1 . 2]" 1
305 1 59 THR H 1 70 ILE HB . . 3.340 3.283 2.856 3.452 0.112 4 0 "[ . 1 . 2]" 1
306 1 58 ALA HA 1 59 THR H . . 2.670 2.203 2.141 2.741 0.071 2 0 "[ . 1 . 2]" 1
307 1 58 ALA MB 1 59 THR H . . 3.270 3.215 2.080 3.423 0.153 17 0 "[ . 1 . 2]" 1
308 1 31 THR H 1 31 THR HB . . 3.330 2.997 2.814 3.077 . 0 0 "[ . 1 . 2]" 1
309 1 31 THR H 1 72 CYS HA . . 4.380 3.569 3.302 3.850 . 0 0 "[ . 1 . 2]" 1
310 1 31 THR H 1 71 PHE HB3 . . 4.600 4.606 4.503 4.649 0.049 17 0 "[ . 1 . 2]" 1
311 1 30 MET HG3 1 31 THR H . . 3.720 3.664 3.403 3.768 0.048 1 0 "[ . 1 . 2]" 1
312 1 30 MET QB 1 31 THR H . . 4.510 3.439 3.302 3.555 . 0 0 "[ . 1 . 2]" 1
313 1 30 MET HG2 1 31 THR H . . 3.790 2.584 2.378 2.861 . 0 0 "[ . 1 . 2]" 1
314 1 30 MET HA 1 31 THR H . . 2.810 2.210 2.172 2.256 . 0 0 "[ . 1 . 2]" 1
315 1 31 THR H 1 71 PHE H . . 3.710 3.074 2.648 3.383 . 0 0 "[ . 1 . 2]" 1
316 1 31 THR H 1 31 THR MG . . 4.460 3.971 3.933 4.007 . 0 0 "[ . 1 . 2]" 1
317 1 31 THR H 1 71 PHE HB2 . . 4.110 4.121 4.013 4.157 0.047 3 0 "[ . 1 . 2]" 1
318 1 15 SER HB2 1 16 CYS H . . 4.530 3.726 2.017 4.572 0.042 18 0 "[ . 1 . 2]" 1
319 1 16 CYS H 1 16 CYS HB3 . . 3.920 2.768 2.399 3.826 . 0 0 "[ . 1 . 2]" 1
320 1 5 TYR H 1 77 LEU H . . 4.260 4.297 4.241 4.360 0.100 6 0 "[ . 1 . 2]" 1
321 1 5 TYR H 1 5 TYR HB2 . . 3.140 2.243 2.182 2.362 . 0 0 "[ . 1 . 2]" 1
322 1 4 CYS HB2 1 5 TYR H . . 3.820 3.698 3.561 3.908 0.088 5 0 "[ . 1 . 2]" 1
323 1 4 CYS HA 1 5 TYR H . . 2.860 2.285 2.215 2.516 . 0 0 "[ . 1 . 2]" 1
324 1 5 TYR H 1 77 LEU HA . . 3.930 3.444 3.329 3.543 . 0 0 "[ . 1 . 2]" 1
325 1 5 TYR H 1 6 THR MG . . 4.660 3.793 3.695 3.941 . 0 0 "[ . 1 . 2]" 1
326 1 5 TYR H 1 5 TYR HB3 . . 3.600 3.528 3.486 3.581 . 0 0 "[ . 1 . 2]" 1
327 1 5 TYR H 1 77 LEU MD2 . . 3.730 3.025 2.807 3.288 . 0 0 "[ . 1 . 2]" 1
328 1 5 TYR H 1 5 TYR QD . . 3.650 3.081 2.818 3.395 . 0 0 "[ . 1 . 2]" 1
329 1 4 CYS HB3 1 5 TYR H . . 3.360 2.795 2.247 2.978 . 0 0 "[ . 1 . 2]" 1
330 1 65 GLY HA3 1 66 ALA H . . 3.380 3.462 2.859 3.569 0.189 13 0 "[ . 1 . 2]" 1
331 1 65 GLY HA2 1 66 ALA H . . 3.330 2.765 2.169 3.528 0.198 11 0 "[ . 1 . 2]" 1
332 1 66 ALA H 1 66 ALA MB . . 2.700 2.793 2.755 2.884 0.184 4 0 "[ . 1 . 2]" 1
333 1 65 GLY H 1 66 ALA H . . 3.350 2.733 1.861 3.442 0.092 4 0 "[ . 1 . 2]" 1
334 1 42 PHE HB3 1 43 ASN H . . 3.860 3.339 1.938 4.001 0.141 9 0 "[ . 1 . 2]" 1
335 1 43 ASN H 1 43 ASN HB3 . . 3.700 3.076 2.422 3.835 0.135 10 0 "[ . 1 . 2]" 1
336 1 13 SER QB 1 43 ASN H . . 3.950 3.625 2.296 3.998 0.048 9 0 "[ . 1 . 2]" 1
337 1 43 ASN H 1 43 ASN HB2 . . 3.520 2.830 2.195 3.739 0.219 9 0 "[ . 1 . 2]" 1
338 1 42 PHE HB2 1 43 ASN H . . 3.790 3.297 2.301 3.961 0.171 4 0 "[ . 1 . 2]" 1
339 1 4 CYS H 1 20 THR H . . 3.770 3.156 3.007 3.350 . 0 0 "[ . 1 . 2]" 1
340 1 20 THR H 1 20 THR HB . . 3.020 2.630 2.531 2.837 . 0 0 "[ . 1 . 2]" 1
341 1 6 THR MG 1 20 THR H . . 3.810 3.849 3.800 3.902 0.092 8 0 "[ . 1 . 2]" 1
342 1 19 ILE HA 1 20 THR H . . 2.670 2.149 2.139 2.179 . 0 0 "[ . 1 . 2]" 1
343 1 5 TYR HA 1 20 THR H . . 4.050 3.450 3.004 3.620 . 0 0 "[ . 1 . 2]" 1
344 1 3 LYS HA 1 20 THR H . . 4.540 4.376 4.211 4.569 0.029 14 0 "[ . 1 . 2]" 1
345 1 20 THR H 1 20 THR MG . . 3.930 3.818 3.784 3.904 . 0 0 "[ . 1 . 2]" 1
346 1 7 CYS H 1 50 ARG QB . . 4.080 3.798 3.497 3.929 . 0 0 "[ . 1 . 2]" 1
347 1 46 PRO HA 1 47 VAL H . . 3.230 2.421 2.151 2.681 . 0 0 "[ . 1 . 2]" 1
348 1 15 SER HA 1 82 LEU HG . . 3.320 3.173 1.989 3.395 0.075 9 0 "[ . 1 . 2]" 1
349 1 15 SER HA 1 15 SER HB2 . . 2.970 2.655 2.322 3.013 0.043 1 0 "[ . 1 . 2]" 1
350 1 15 SER HA 1 15 SER HB3 . . 2.730 2.432 2.294 2.996 0.266 7 0 "[ . 1 . 2]" 1
351 1 54 SER HA 1 54 SER HB3 . . 2.760 2.310 2.294 2.362 . 0 0 "[ . 1 . 2]" 1
352 1 19 ILE MG 1 77 LEU MD2 . . 2.700 2.476 1.954 2.709 0.009 3 0 "[ . 1 . 2]" 1
353 1 19 ILE QG 1 19 ILE MG . . 3.180 2.327 2.290 2.364 . 0 0 "[ . 1 . 2]" 1
354 1 19 ILE HA 1 19 ILE MG . . 2.840 2.372 2.327 2.410 . 0 0 "[ . 1 . 2]" 1
355 1 29 CYS HA 1 52 CYS HA . . 3.270 2.647 2.496 2.891 . 0 0 "[ . 1 . 2]" 1
356 1 58 ALA HA 1 70 ILE HB . . 3.140 3.081 2.655 3.209 0.069 19 0 "[ . 1 . 2]" 1
357 1 69 LEU HB2 1 69 LEU MD1 . . 2.910 2.955 2.103 3.179 0.269 20 0 "[ . 1 . 2]" 1
358 1 69 LEU HA 1 69 LEU MD1 . . 3.500 2.581 2.148 3.698 0.198 14 0 "[ . 1 . 2]" 1
359 1 6 THR HB 1 51 SER HA . . 3.070 3.063 2.830 3.118 0.048 6 0 "[ . 1 . 2]" 1
360 1 4 CYS HA 1 77 LEU MD2 . . 3.030 2.476 2.116 2.731 . 0 0 "[ . 1 . 2]" 1
361 1 4 CYS HA 1 77 LEU HA . . 3.130 3.210 2.985 3.306 0.176 5 0 "[ . 1 . 2]" 1
362 1 4 CYS HA 1 4 CYS HB3 . . 3.020 2.393 2.354 2.680 . 0 0 "[ . 1 . 2]" 1
363 1 18 THR HA 1 18 THR MG . . 2.580 2.152 2.032 2.270 . 0 0 "[ . 1 . 2]" 1
364 1 31 THR HB 1 71 PHE HB3 . . 3.330 3.195 2.947 3.389 0.059 13 0 "[ . 1 . 2]" 1
365 1 10 PRO HA 1 49 THR MG . . 2.670 2.623 2.331 2.786 0.116 8 0 "[ . 1 . 2]" 1
366 1 28 ALA MB 1 56 CYS HB3 . . 2.880 2.944 2.901 3.003 0.123 17 0 "[ . 1 . 2]" 1
367 1 28 ALA MB 1 53 SER HB3 . . 3.030 3.052 3.013 3.079 0.049 2 0 "[ . 1 . 2]" 1
368 1 28 ALA MB 1 74 PHE QD . . 3.060 2.904 2.606 3.080 0.020 13 0 "[ . 1 . 2]" 1
369 1 28 ALA MB 1 56 CYS HB2 . . 2.870 2.369 2.246 2.488 . 0 0 "[ . 1 . 2]" 1
370 1 28 ALA MB 1 74 PHE QE . . 2.970 2.659 2.399 2.996 0.026 9 0 "[ . 1 . 2]" 1
371 1 21 ARG HB3 1 21 ARG QD . . 3.100 2.769 2.055 3.176 0.076 19 0 "[ . 1 . 2]" 1
372 1 3 LYS QG 1 21 ARG HA . . 3.390 2.497 1.930 2.988 . 0 0 "[ . 1 . 2]" 1
373 1 23 LYS HA 1 24 PRO HD3 . . 2.910 2.363 2.355 2.368 . 0 0 "[ . 1 . 2]" 1
374 1 73 CYS HA 1 73 CYS HB3 . . 2.910 2.367 2.333 2.510 . 0 0 "[ . 1 . 2]" 1
375 1 73 CYS HA 1 73 CYS HB2 . . 2.930 2.553 2.400 2.594 . 0 0 "[ . 1 . 2]" 1
376 1 22 CYS QB 1 26 ASP QB . . 3.250 2.725 2.681 2.763 . 0 0 "[ . 1 . 2]" 1
377 1 27 THR HA 1 27 THR MG . . 2.460 2.470 2.447 2.495 0.035 3 0 "[ . 1 . 2]" 1
378 1 5 TYR HB3 1 50 ARG QD . . 3.460 3.427 3.134 3.559 0.099 16 0 "[ . 1 . 2]" 1
379 1 70 ILE HA 1 70 ILE HG12 . . 3.580 3.024 2.535 3.540 . 0 0 "[ . 1 . 2]" 1
380 1 70 ILE HA 1 70 ILE HG13 . . 3.580 2.819 2.370 3.691 0.111 8 0 "[ . 1 . 2]" 1
381 1 31 THR MG 1 48 VAL HB . . 2.680 2.635 2.203 2.742 0.062 8 0 "[ . 1 . 2]" 1
382 1 2 LEU HA 1 2 LEU MD2 . . 2.780 1.945 1.926 1.972 . 0 0 "[ . 1 . 2]" 1
383 1 2 LEU MD2 1 76 ASP HA . . 2.910 2.336 2.234 2.493 . 0 0 "[ . 1 . 2]" 1
384 1 62 ASP HA 1 62 ASP HB3 . . 2.830 2.568 2.324 2.988 0.158 8 0 "[ . 1 . 2]" 1
385 1 22 CYS QB 1 52 CYS HB3 . . 3.460 2.330 2.217 2.408 . 0 0 "[ . 1 . 2]" 1
386 1 6 THR HA 1 50 ARG QB . . 2.830 2.353 2.161 2.478 . 0 0 "[ . 1 . 2]" 1
387 1 6 THR HA 1 6 THR HB . . 2.780 2.334 2.313 2.360 . 0 0 "[ . 1 . 2]" 1
388 1 64 ILE HB 1 64 ILE MD . . 3.170 2.435 2.061 3.230 0.060 20 0 "[ . 1 . 2]" 1
389 1 78 CYS HA 1 78 CYS QB . . 2.790 2.174 2.167 2.182 . 0 0 "[ . 1 . 2]" 1
390 1 26 ASP HA 1 54 SER HB2 . . 3.550 3.547 3.491 3.572 0.022 16 0 "[ . 1 . 2]" 1
391 1 5 TYR HA 1 19 ILE HA . . 3.330 2.884 2.437 3.097 . 0 0 "[ . 1 . 2]" 1
392 1 69 LEU HA 1 69 LEU MD2 . . 2.920 2.376 1.964 3.607 0.687 6 1 "[ .+ 1 . 2]" 1
393 1 77 LEU HA 1 77 LEU MD2 . . 2.860 2.146 1.986 2.362 . 0 0 "[ . 1 . 2]" 1
394 1 77 LEU HA 1 77 LEU HG . . 3.620 3.465 3.427 3.512 . 0 0 "[ . 1 . 2]" 1
395 1 2 LEU MD2 1 28 ALA HA . . 3.860 4.005 3.964 4.081 0.221 19 0 "[ . 1 . 2]" 1
396 1 28 ALA HA 1 74 PHE HA . . 2.920 2.468 2.315 2.621 . 0 0 "[ . 1 . 2]" 1
397 1 2 LEU MD1 1 28 ALA HA . . 3.230 2.398 2.250 2.588 . 0 0 "[ . 1 . 2]" 1
398 1 3 LYS HA 1 21 ARG HA . . 2.870 2.623 2.287 2.765 . 0 0 "[ . 1 . 2]" 1
399 1 6 THR MG 1 51 SER HA . . 2.590 2.206 1.995 2.493 . 0 0 "[ . 1 . 2]" 1
400 1 6 THR MG 1 20 THR HB . . 2.500 2.547 2.412 2.597 0.097 3 0 "[ . 1 . 2]" 1
401 1 6 THR HA 1 6 THR MG . . 2.780 2.496 2.452 2.545 . 0 0 "[ . 1 . 2]" 1
402 1 4 CYS HB3 1 6 THR MG . . 3.420 3.046 2.730 3.393 . 0 0 "[ . 1 . 2]" 1
403 1 4 CYS HB2 1 6 THR MG . . 3.280 2.194 2.012 2.870 . 0 0 "[ . 1 . 2]" 1
404 1 32 THR HA 1 32 THR MG . . 2.730 2.164 2.032 2.315 . 0 0 "[ . 1 . 2]" 1
405 1 30 MET HG3 1 53 SER HB2 . . 3.410 3.466 3.437 3.504 0.094 17 0 "[ . 1 . 2]" 1
406 1 30 MET QB 1 53 SER HB2 . . 3.330 2.121 2.024 2.242 . 0 0 "[ . 1 . 2]" 1
407 1 26 ASP HA 1 54 SER HB3 . . 3.190 2.205 2.037 2.469 . 0 0 "[ . 1 . 2]" 1
408 1 9 GLU HA 1 10 PRO HD2 . . 2.520 2.369 2.021 2.540 0.020 14 0 "[ . 1 . 2]" 1
409 1 5 TYR HA 1 5 TYR QD . . 3.360 2.449 2.048 2.637 . 0 0 "[ . 1 . 2]" 1
410 1 60 ASP HA 1 61 PRO HD2 . . 2.760 2.149 1.917 2.516 . 0 0 "[ . 1 . 2]" 1
411 1 60 ASP HA 1 60 ASP HB2 . . 2.920 2.764 2.431 2.997 0.077 13 0 "[ . 1 . 2]" 1
412 1 60 ASP HA 1 61 PRO HD3 . . 2.670 2.519 2.251 2.807 0.137 10 0 "[ . 1 . 2]" 1
413 1 75 ARG HB2 1 78 CYS QB . . 3.420 2.304 1.939 2.469 . 0 0 "[ . 1 . 2]" 1
414 1 49 THR HA 1 49 THR MG . . 2.660 2.285 2.086 2.459 . 0 0 "[ . 1 . 2]" 1
415 1 49 THR HA 1 49 THR HB . . 2.570 2.523 2.402 2.647 0.077 8 0 "[ . 1 . 2]" 1
416 1 5 TYR QD 1 80 SER HA . . 3.420 2.903 2.453 3.728 0.308 2 0 "[ . 1 . 2]" 1
417 1 5 TYR HB3 1 17 ARG HA . . 3.080 2.470 2.012 3.019 . 0 0 "[ . 1 . 2]" 1
418 1 9 GLU HA 1 10 PRO HD3 . . 2.880 2.462 2.280 2.899 0.019 10 0 "[ . 1 . 2]" 1
419 1 75 ARG HA 1 75 ARG HB2 . . 2.970 3.014 3.010 3.017 0.047 16 0 "[ . 1 . 2]" 1
420 1 79 ASN HA 1 79 ASN HB2 . . 2.970 2.473 2.310 2.666 . 0 0 "[ . 1 . 2]" 1
421 1 79 ASN HA 1 79 ASN HB3 . . 2.940 2.454 2.291 2.634 . 0 0 "[ . 1 . 2]" 1
422 1 7 CYS HB2 1 16 CYS HA . . 3.440 3.144 2.754 3.646 0.206 14 0 "[ . 1 . 2]" 1
423 1 7 CYS HB3 1 16 CYS HA . . 3.060 2.055 1.816 2.752 . 0 0 "[ . 1 . 2]" 1
424 1 16 CYS HA 1 16 CYS HB2 . . 3.020 2.486 2.369 2.662 . 0 0 "[ . 1 . 2]" 1
425 1 31 THR MG 1 48 VAL MG2 . . 2.610 2.728 2.628 3.212 0.602 19 1 "[ . 1 . +2]" 1
426 1 55 SER HA 1 55 SER HB2 . . 2.800 2.603 2.591 2.613 . 0 0 "[ . 1 . 2]" 1
427 1 55 SER HA 1 55 SER HB3 . . 2.820 2.338 2.331 2.347 . 0 0 "[ . 1 . 2]" 1
428 1 54 SER HA 1 54 SER HB2 . . 2.690 2.646 2.570 2.674 . 0 0 "[ . 1 . 2]" 1
429 1 26 ASP HA 1 54 SER HA . . 2.590 2.597 2.463 2.630 0.040 13 0 "[ . 1 . 2]" 1
430 1 48 VAL HA 1 48 VAL HB . . 2.990 2.410 2.375 2.532 . 0 0 "[ . 1 . 2]" 1
431 1 69 LEU HB3 1 69 LEU HG . . 2.820 2.618 2.495 2.989 0.169 12 0 "[ . 1 . 2]" 1
432 1 69 LEU HB2 1 69 LEU HG . . 2.880 2.419 2.301 2.985 0.105 6 0 "[ . 1 . 2]" 1
433 1 20 THR HA 1 20 THR MG . . 2.610 2.445 2.414 2.459 . 0 0 "[ . 1 . 2]" 1
434 1 32 THR HA 1 70 ILE HA . . 2.940 2.969 2.918 3.010 0.070 20 0 "[ . 1 . 2]" 1
435 1 19 ILE HB 1 19 ILE MD . . 2.960 2.372 2.348 2.391 . 0 0 "[ . 1 . 2]" 1
436 1 19 ILE MD 1 19 ILE MG . . 2.440 2.031 1.953 2.085 . 0 0 "[ . 1 . 2]" 1
437 1 19 ILE MD 1 77 LEU MD2 . . 3.280 3.300 3.214 3.337 0.057 12 0 "[ . 1 . 2]" 1
438 1 82 LEU HA 1 82 LEU MD1 . . 2.940 2.847 1.943 3.785 0.845 15 4 "[ - * 1 + * 2]" 1
439 1 42 PHE HA 1 42 PHE QD . . 3.620 2.912 2.003 3.712 0.092 16 0 "[ . 1 . 2]" 1
440 1 76 ASP HA 1 76 ASP HB3 . . 2.960 2.408 2.368 2.465 . 0 0 "[ . 1 . 2]" 1
441 1 53 SER HA 1 53 SER HB2 . . 2.780 2.396 2.378 2.412 . 0 0 "[ . 1 . 2]" 1
442 1 23 LYS HA 1 24 PRO HD2 . . 2.740 2.535 2.520 2.546 . 0 0 "[ . 1 . 2]" 1
443 1 31 THR HB 1 71 PHE HB2 . . 3.210 2.188 1.992 2.435 . 0 0 "[ . 1 . 2]" 1
444 1 31 THR HA 1 31 THR MG . . 2.790 2.225 2.130 2.303 . 0 0 "[ . 1 . 2]" 1
445 1 31 THR HA 1 50 ARG HA . . 2.850 2.045 1.981 2.142 . 0 0 "[ . 1 . 2]" 1
446 1 31 THR HA 1 50 ARG HG3 . . 2.980 2.463 1.977 2.905 . 0 0 "[ . 1 . 2]" 1
447 1 31 THR HA 1 50 ARG HG2 . . 3.500 3.591 3.503 3.664 0.164 13 0 "[ . 1 . 2]" 1
448 1 30 MET HA 1 30 MET HG3 . . 3.190 2.511 2.357 2.622 . 0 0 "[ . 1 . 2]" 1
449 1 30 MET HA 1 30 MET HG2 . . 3.560 2.595 2.487 2.770 . 0 0 "[ . 1 . 2]" 1
450 1 30 MET ME 1 70 ILE MG . . 3.270 2.451 1.974 2.970 . 0 0 "[ . 1 . 2]" 1
451 1 30 MET HG3 1 70 ILE MG . . 3.030 3.097 3.043 3.166 0.136 17 0 "[ . 1 . 2]" 1
452 1 30 MET HG2 1 70 ILE MG . . 3.250 2.453 2.266 2.642 . 0 0 "[ . 1 . 2]" 1
453 1 7 CYS HA 1 7 CYS HB2 . . 2.870 2.523 2.490 2.635 . 0 0 "[ . 1 . 2]" 1
454 1 7 CYS HA 1 7 CYS HB3 . . 2.830 2.390 2.307 2.418 . 0 0 "[ . 1 . 2]" 1
455 1 22 CYS QB 1 52 CYS HB2 . . 3.440 3.415 3.390 3.437 . 0 0 "[ . 1 . 2]" 1
456 1 40 TYR HA 1 41 PRO HA . . 2.750 2.397 2.053 2.505 . 0 0 "[ . 1 . 2]" 1
457 1 27 THR HA 1 27 THR HB . . 2.460 2.367 2.346 2.386 . 0 0 "[ . 1 . 2]" 1
458 1 2 LEU MD1 1 27 THR HA . . 3.260 2.190 1.968 2.621 . 0 0 "[ . 1 . 2]" 1
459 1 59 THR H 1 70 ILE MG . . 3.670 3.751 3.064 4.619 0.949 4 2 "[ - +. 1 . 2]" 1
460 1 8 LYS HB3 1 9 GLU H . . 3.900 3.034 1.942 4.533 0.633 4 1 "[ +. 1 . 2]" 1
461 1 19 ILE H 1 19 ILE MG . . 3.700 3.765 3.762 3.767 0.067 8 0 "[ . 1 . 2]" 1
462 1 19 ILE MG 1 20 THR H . . 3.280 2.872 2.615 3.228 . 0 0 "[ . 1 . 2]" 1
463 1 21 ARG HA 1 22 CYS H . . 2.390 2.143 2.140 2.146 . 0 0 "[ . 1 . 2]" 1
464 1 26 ASP HA 1 27 THR H . . 2.680 2.271 2.223 2.305 . 0 0 "[ . 1 . 2]" 1
465 1 32 THR H 1 32 THR HB . . 3.130 2.804 2.557 3.033 . 0 0 "[ . 1 . 2]" 1
466 1 58 ALA H 1 58 ALA HA . . 2.500 2.922 2.841 2.934 0.434 4 0 "[ . 1 . 2]" 1
467 1 70 ILE HA 1 71 PHE H . . 2.890 2.181 2.140 2.270 . 0 0 "[ . 1 . 2]" 1
468 1 75 ARG H 1 75 ARG HB2 . . 2.890 2.736 2.661 2.766 . 0 0 "[ . 1 . 2]" 1
469 1 75 ARG H 1 75 ARG QD . . 3.310 4.397 2.934 5.032 1.722 12 16 "[**- ** ****+****** 2]" 1
470 1 26 ASP HA 1 28 ALA H . . 3.800 3.881 3.838 3.913 0.113 13 0 "[ . 1 . 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 164
_Distance_constraint_stats_list.Viol_total 348.337
_Distance_constraint_stats_list.Viol_max 0.363
_Distance_constraint_stats_list.Viol_rms 0.0733
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0581
_Distance_constraint_stats_list.Viol_average_violations_only 0.1062
_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 4.965 0.174 10 0 "[ . 1 . 2]"
1 7 CYS 5.954 0.363 13 0 "[ . 1 . 2]"
1 16 CYS 5.954 0.363 13 0 "[ . 1 . 2]"
1 22 CYS 2.755 0.156 19 0 "[ . 1 . 2]"
1 29 CYS 4.965 0.174 10 0 "[ . 1 . 2]"
1 52 CYS 2.755 0.156 19 0 "[ . 1 . 2]"
1 56 CYS 1.771 0.120 17 0 "[ . 1 . 2]"
1 72 CYS 1.771 0.120 17 0 "[ . 1 . 2]"
1 73 CYS 1.973 0.148 11 0 "[ . 1 . 2]"
1 78 CYS 1.973 0.148 11 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 CYS SG 1 29 CYS SG . . 2.000 1.958 1.908 1.998 . 0 0 "[ . 1 . 2]" 2
2 1 4 CYS SG 1 29 CYS CB . . 3.000 3.100 2.903 3.165 0.165 9 0 "[ . 1 . 2]" 2
3 1 4 CYS CB 1 29 CYS SG . . 3.000 3.144 3.111 3.174 0.174 10 0 "[ . 1 . 2]" 2
4 1 7 CYS SG 1 16 CYS SG . . 2.000 2.063 1.875 2.199 0.199 14 0 "[ . 1 . 2]" 2
5 1 7 CYS SG 1 16 CYS CB . . 3.000 3.213 3.059 3.363 0.363 13 0 "[ . 1 . 2]" 2
6 1 7 CYS CB 1 16 CYS SG . . 3.000 2.988 2.930 3.020 0.020 4 0 "[ . 1 . 2]" 2
7 1 22 CYS SG 1 52 CYS SG . . 2.000 2.130 2.110 2.156 0.156 19 0 "[ . 1 . 2]" 2
8 1 22 CYS SG 1 52 CYS CB . . 3.000 3.003 2.983 3.034 0.034 11 0 "[ . 1 . 2]" 2
9 1 22 CYS CB 1 52 CYS SG . . 3.000 2.970 2.949 2.999 . 0 0 "[ . 1 . 2]" 2
10 1 56 CYS SG 1 72 CYS SG . . 2.000 1.989 1.963 2.023 0.023 3 0 "[ . 1 . 2]" 2
11 1 56 CYS SG 1 72 CYS CB . . 3.000 2.979 2.965 2.993 . 0 0 "[ . 1 . 2]" 2
12 1 56 CYS CB 1 72 CYS SG . . 3.000 3.086 3.048 3.120 0.120 17 0 "[ . 1 . 2]" 2
13 1 73 CYS SG 1 78 CYS SG . . 2.000 2.071 1.980 2.148 0.148 11 0 "[ . 1 . 2]" 2
14 1 73 CYS SG 1 78 CYS CB . . 3.000 3.020 2.972 3.056 0.056 2 0 "[ . 1 . 2]" 2
15 1 73 CYS CB 1 78 CYS SG . . 3.000 2.932 2.893 2.972 . 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 821
_Distance_constraint_stats_list.Viol_total 5367.786
_Distance_constraint_stats_list.Viol_max 0.834
_Distance_constraint_stats_list.Viol_rms 0.2004
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3195
_Distance_constraint_stats_list.Viol_average_violations_only 0.3269
_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 3.482 0.292 8 0 "[ . 1 . 2]"
1 3 LYS 11.009 0.398 4 0 "[ . 1 . 2]"
1 4 CYS 25.486 0.507 20 1 "[ . 1 . +]"
1 20 THR 25.486 0.507 20 1 "[ . 1 . +]"
1 22 CYS 3.482 0.292 8 0 "[ . 1 . 2]"
1 28 ALA 24.200 0.612 2 20 [*+*****-************]
1 29 CYS 38.801 0.630 13 20 [***********-+*******]
1 30 MET 5.171 0.252 8 0 "[ . 1 . 2]"
1 31 THR 13.161 0.493 5 0 "[ . 1 . 2]"
1 32 THR 36.032 0.582 16 17 "[*-**. ***1*****+****]"
1 33 LEU 32.680 0.834 17 20 [********-*******+***]
1 34 VAL 42.857 0.664 4 20 [***+**********-*****]
1 47 VAL 42.857 0.664 4 20 [***+**********-*****]
1 49 THR 36.032 0.582 16 17 "[*-**. ***1*****+****]"
1 51 SER 5.171 0.252 8 0 "[ . 1 . 2]"
1 53 SER 45.301 0.612 2 20 [*+*****************-]
1 55 SER 21.100 0.568 2 20 [*+*****************-]
1 69 LEU 32.680 0.834 17 20 [********-*******+***]
1 71 PHE 13.161 0.493 5 0 "[ . 1 . 2]"
1 73 CYS 38.801 0.630 13 20 [***********-+*******]
1 75 ARG 14.408 0.482 19 0 "[ . 1 . 2]"
1 76 ASP 6.512 0.398 4 0 "[ . 1 . 2]"
1 77 LEU 4.498 0.387 16 0 "[ . 1 . 2]"
1 78 CYS 14.408 0.482 19 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 2.013 1.908 2.198 0.398 4 0 "[ . 1 . 2]" 3
2 1 3 LYS N 1 76 ASP OD1 . . 2.700 2.812 2.725 3.007 0.307 4 0 "[ . 1 . 2]" 3
3 1 4 CYS H 1 20 THR O . . 1.800 2.111 1.948 2.235 0.435 16 0 "[ . 1 . 2]" 3
4 1 4 CYS N 1 20 THR O . . 2.700 3.015 2.823 3.091 0.391 10 0 "[ . 1 . 2]" 3
5 1 4 CYS O 1 20 THR H . . 1.800 2.122 1.984 2.307 0.507 20 1 "[ . 1 . +]" 3
6 1 4 CYS O 1 20 THR N . . 2.700 3.027 2.945 3.174 0.474 13 0 "[ . 1 . 2]" 3
7 1 2 LEU O 1 22 CYS H . . 1.800 1.855 1.784 2.028 0.228 8 0 "[ . 1 . 2]" 3
8 1 2 LEU O 1 22 CYS N . . 2.700 2.817 2.719 2.992 0.292 8 0 "[ . 1 . 2]" 3
9 1 28 ALA H 1 53 SER O . . 1.800 2.381 2.352 2.412 0.612 2 20 [*+*****-************] 3
10 1 28 ALA N 1 53 SER O . . 2.700 3.076 3.023 3.159 0.459 19 0 "[ . 1 . 2]" 3
11 1 29 CYS H 1 73 CYS O . . 1.800 2.224 2.103 2.321 0.521 4 3 "[ +. - 1 . *2]" 3
12 1 29 CYS N 1 73 CYS O . . 2.700 3.112 2.981 3.199 0.499 13 0 "[ . 1 . 2]" 3
13 1 30 MET H 1 51 SER O . . 1.800 1.947 1.827 2.052 0.252 8 0 "[ . 1 . 2]" 3
14 1 30 MET N 1 51 SER O . . 2.700 2.727 2.678 2.796 0.096 8 0 "[ . 1 . 2]" 3
15 1 31 THR H 1 71 PHE O . . 1.800 2.096 1.830 2.256 0.456 7 0 "[ . 1 . 2]" 3
16 1 31 THR N 1 71 PHE O . . 2.700 2.724 2.666 2.801 0.101 7 0 "[ . 1 . 2]" 3
17 1 32 THR H 1 49 THR O . . 1.800 2.284 2.114 2.363 0.563 2 10 "[*+ *. ** 1 -* . ***]" 3
18 1 32 THR N 1 49 THR O . . 2.700 3.090 2.814 3.217 0.517 4 2 "[ - +. 1 . 2]" 3
19 1 33 LEU H 1 69 LEU O . . 1.800 2.028 1.799 2.316 0.516 11 3 "[ * -1+ . 2]" 3
20 1 33 LEU N 1 69 LEU O . . 2.700 2.947 2.697 3.256 0.556 11 2 "[ - 1+ . 2]" 3
21 1 34 VAL H 1 47 VAL O . . 1.800 2.338 2.206 2.425 0.625 13 15 "[* *** **1*-+ ******]" 3
22 1 34 VAL N 1 47 VAL O . . 2.700 3.186 3.071 3.302 0.602 15 7 "[* **. 1 * +- *2]" 3
23 1 34 VAL O 1 47 VAL H . . 1.800 2.378 2.304 2.432 0.632 7 20 [******+********-****] 3
24 1 34 VAL O 1 47 VAL N . . 2.700 3.241 3.105 3.364 0.664 4 16 "[***+**** 1 **-*****]" 3
25 1 32 THR O 1 49 THR H . . 1.800 2.295 2.073 2.382 0.582 16 14 "[****. **1** -*+* **]" 3
26 1 32 THR O 1 49 THR N . . 2.700 3.132 2.908 3.252 0.552 16 5 "[** . 1 *+- 2]" 3
27 1 30 MET O 1 51 SER H . . 1.800 1.835 1.773 1.947 0.147 19 0 "[ . 1 . 2]" 3
28 1 30 MET O 1 51 SER N . . 2.700 2.746 2.687 2.868 0.168 19 0 "[ . 1 . 2]" 3
29 1 28 ALA O 1 53 SER H . . 1.800 1.943 1.853 2.124 0.324 19 0 "[ . 1 . 2]" 3
30 1 28 ALA O 1 53 SER N . . 2.700 2.811 2.746 2.864 0.164 9 0 "[ . 1 . 2]" 3
31 1 53 SER OG 1 55 SER H . . 1.800 2.338 2.312 2.368 0.568 2 20 [*+*********-********] 3
32 1 53 SER OG 1 55 SER N . . 2.700 3.217 3.191 3.236 0.536 2 18 "[*+********* **** **-]" 3
33 1 33 LEU O 1 69 LEU H . . 1.800 2.383 2.333 2.634 0.834 17 20 [********-*******+***] 3
34 1 33 LEU O 1 69 LEU N . . 2.700 3.276 3.110 3.403 0.703 17 18 "[** ************+**-]" 3
35 1 31 THR O 1 71 PHE H . . 1.800 1.965 1.806 2.293 0.493 5 0 "[ . 1 . 2]" 3
36 1 31 THR O 1 71 PHE N . . 2.700 2.867 2.737 3.157 0.457 5 0 "[ . 1 . 2]" 3
37 1 29 CYS O 1 73 CYS H . . 1.800 2.371 2.319 2.430 0.630 13 20 [********-***+*******] 3
38 1 29 CYS O 1 73 CYS N . . 2.700 3.233 3.184 3.294 0.594 13 17 "[***** ** **-+******2]" 3
39 1 3 LYS O 1 77 LEU H . . 1.800 1.940 1.830 2.187 0.387 16 0 "[ . 1 . 2]" 3
40 1 3 LYS O 1 77 LEU N . . 2.700 2.785 2.709 2.960 0.260 16 0 "[ . 1 . 2]" 3
41 1 75 ARG O 1 78 CYS H . . 1.800 2.219 2.157 2.282 0.482 19 0 "[ . 1 . 2]" 3
42 1 75 ARG O 1 78 CYS N . . 2.700 3.002 2.956 3.077 0.377 19 0 "[ . 1 . 2]" 3
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