NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
648282 |
6rc7   |
34392 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6rc7
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 461
_Distance_constraint_stats_list.Viol_count 1659
_Distance_constraint_stats_list.Viol_total 2955.161
_Distance_constraint_stats_list.Viol_max 0.963
_Distance_constraint_stats_list.Viol_rms 0.0645
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0160
_Distance_constraint_stats_list.Viol_average_violations_only 0.0891
_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 LEU 5.616 0.921 16 4 "[ . *1 .+-* 2]"
1 2 LYS 3.384 0.921 16 4 "[ . *1 .+-* 2]"
1 3 CYS 2.405 0.103 15 0 "[ . 1 . 2]"
1 4 ASN 2.464 0.084 17 0 "[ . 1 . 2]"
1 5 LYS 13.247 0.269 14 0 "[ . 1 . 2]"
1 6 LEU 7.284 0.671 17 3 "[ .-* 1 . + 2]"
1 7 ILE 3.401 0.173 13 0 "[ . 1 . 2]"
1 8 PRO 4.553 0.269 14 0 "[ . 1 . 2]"
1 9 LEU 4.621 0.527 18 3 "[ - . *1 . + 2]"
1 10 ALA 0.932 0.075 4 0 "[ . 1 . 2]"
1 11 TYR 1.800 0.090 14 0 "[ . 1 . 2]"
1 12 LYS 2.385 0.208 17 0 "[ . 1 . 2]"
1 13 THR 1.768 0.208 17 0 "[ . 1 . 2]"
1 14 CYS 0.156 0.058 9 0 "[ . 1 . 2]"
1 15 PRO 5.268 0.128 5 0 "[ . 1 . 2]"
1 16 ALA 3.154 0.128 5 0 "[ . 1 . 2]"
1 17 GLY 0.211 0.027 7 0 "[ . 1 . 2]"
1 18 LYS 3.232 0.298 19 0 "[ . 1 . 2]"
1 19 ASN 1.162 0.087 12 0 "[ . 1 . 2]"
1 20 LEU 0.562 0.087 12 0 "[ . 1 . 2]"
1 21 CYS 0.862 0.121 11 0 "[ . 1 . 2]"
1 22 TYR 5.632 0.174 20 0 "[ . 1 . 2]"
1 23 LYS 3.188 0.174 20 0 "[ . 1 . 2]"
1 24 MET 0.121 0.038 14 0 "[ . 1 . 2]"
1 25 PHE 3.682 0.215 6 0 "[ . 1 . 2]"
1 26 MET 1.180 0.335 16 0 "[ . 1 . 2]"
1 27 VAL 8.792 0.185 11 0 "[ . 1 . 2]"
1 28 SER 13.186 0.603 20 13 "[ * *. ** * ** ****-+]"
1 29 ASN 1.631 0.104 20 0 "[ . 1 . 2]"
1 30 LYS 10.374 0.604 15 1 "[ . 1 + 2]"
1 31 THR 6.177 0.215 6 0 "[ . 1 . 2]"
1 32 VAL 3.308 0.161 6 0 "[ . 1 . 2]"
1 33 PRO 1.330 0.106 4 0 "[ . 1 . 2]"
1 34 VAL 7.444 0.265 11 0 "[ . 1 . 2]"
1 35 LYS 11.358 0.963 8 9 "[ * .-*+*1* * . * *]"
1 36 ARG 1.262 0.103 14 0 "[ . 1 . 2]"
1 37 GLY 0.402 0.059 5 0 "[ . 1 . 2]"
1 38 CYS 0.391 0.051 16 0 "[ . 1 . 2]"
1 39 ILE 1.095 0.108 18 0 "[ . 1 . 2]"
1 40 ASP 4.769 0.415 18 0 "[ . 1 . 2]"
1 41 ALA 0.084 0.067 15 0 "[ . 1 . 2]"
1 42 CYS 0.411 0.055 4 0 "[ . 1 . 2]"
1 43 PRO 0.629 0.226 14 0 "[ . 1 . 2]"
1 44 LYS 2.485 0.573 7 2 "[ . +- 1 . 2]"
1 45 ASN 0.001 0.001 11 0 "[ . 1 . 2]"
1 46 SER 2.464 0.928 15 1 "[ . 1 + 2]"
1 47 LEU 3.688 0.928 15 2 "[ . 1 +* 2]"
1 48 LEU 7.921 0.907 15 1 "[ . 1 + 2]"
1 49 VAL 6.633 0.567 16 2 "[ . 1 -+ 2]"
1 50 LYS 5.981 0.429 2 0 "[ . 1 . 2]"
1 51 TYR 1.360 0.226 14 0 "[ . 1 . 2]"
1 52 VAL 0.057 0.015 5 0 "[ . 1 . 2]"
1 53 CYS 1.340 0.071 17 0 "[ . 1 . 2]"
1 54 CYS 0.190 0.036 16 0 "[ . 1 . 2]"
1 55 ASN 1.289 0.100 9 0 "[ . 1 . 2]"
1 56 THR 3.643 0.139 17 0 "[ . 1 . 2]"
1 57 ASP 16.731 0.874 9 7 "[ -* .* +1* * * 2]"
1 58 ARG 8.644 0.862 18 7 "[ -* .* *1* * + 2]"
1 59 CYS 0.931 0.106 5 0 "[ . 1 . 2]"
1 60 ASN 0.140 0.021 5 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 LEU HA 1 1 LEU HG . . 3.730 2.425 2.185 2.764 . 0 0 "[ . 1 . 2]" 1
2 1 1 LEU HA 1 1 LEU MD1 . . 3.530 2.731 1.975 3.665 0.135 17 0 "[ . 1 . 2]" 1
3 1 1 LEU HA 1 1 LEU MD2 . . 3.800 3.633 2.772 3.821 0.021 6 0 "[ . 1 . 2]" 1
4 1 1 LEU HA 1 2 LYS H . . 2.500 2.276 2.189 2.432 . 0 0 "[ . 1 . 2]" 1
5 1 1 LEU HG 1 2 LYS H . . 3.250 2.485 1.962 3.245 . 0 0 "[ . 1 . 2]" 1
6 1 1 LEU QB 1 2 LYS H . . 5.900 3.570 3.312 3.786 . 0 0 "[ . 1 . 2]" 1
7 1 1 LEU MD1 1 2 LYS H . . 3.740 3.768 3.052 4.661 0.921 16 4 "[ . *1 .+-* 2]" 1
8 1 2 LYS HA 1 3 CYS H . . 2.500 2.284 2.193 2.384 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS HA 1 3 CYS HB2 . . 2.920 3.003 2.968 3.023 0.103 15 0 "[ . 1 . 2]" 1
10 1 3 CYS H 1 3 CYS HB2 . . 3.100 2.774 2.544 2.982 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HA 1 4 ASN H . . 2.590 2.357 2.328 2.377 . 0 0 "[ . 1 . 2]" 1
12 1 3 CYS HB2 1 4 ASN H . . 4.540 3.808 3.534 4.165 . 0 0 "[ . 1 . 2]" 1
13 1 3 CYS HB3 1 4 ASN H . . 2.920 2.894 2.832 2.954 0.034 19 0 "[ . 1 . 2]" 1
14 1 4 ASN HA 1 4 ASN HB2 . . 2.950 2.701 2.696 2.712 . 0 0 "[ . 1 . 2]" 1
15 1 4 ASN HB2 1 4 ASN HD21 . . 2.920 2.295 2.103 2.604 . 0 0 "[ . 1 . 2]" 1
16 1 4 ASN H 1 4 ASN HB2 . . 2.680 2.197 2.171 2.263 . 0 0 "[ . 1 . 2]" 1
17 1 4 ASN H 1 4 ASN HD21 . . 5.200 3.966 3.785 4.166 . 0 0 "[ . 1 . 2]" 1
18 1 4 ASN HA 1 5 LYS H . . 2.500 2.537 2.508 2.571 0.071 19 0 "[ . 1 . 2]" 1
19 1 4 ASN HB3 1 5 LYS H . . 3.190 3.206 3.131 3.274 0.084 17 0 "[ . 1 . 2]" 1
20 1 5 LYS HA 1 5 LYS HB3 . . 2.500 2.487 2.475 2.505 0.005 14 0 "[ . 1 . 2]" 1
21 1 5 LYS HA 1 5 LYS QD . . 2.740 2.725 2.703 2.754 0.014 14 0 "[ . 1 . 2]" 1
22 1 5 LYS HA 1 5 LYS HG2 . . 2.500 2.490 2.447 2.518 0.018 4 0 "[ . 1 . 2]" 1
23 1 5 LYS H 1 5 LYS HA . . 3.040 2.912 2.906 2.919 . 0 0 "[ . 1 . 2]" 1
24 1 5 LYS H 1 5 LYS HB2 . . 2.860 2.437 2.406 2.459 . 0 0 "[ . 1 . 2]" 1
25 1 5 LYS H 1 5 LYS HB3 . . 3.460 3.614 3.600 3.627 0.167 18 0 "[ . 1 . 2]" 1
26 1 5 LYS H 1 5 LYS HG2 . . 3.520 2.754 2.671 2.826 . 0 0 "[ . 1 . 2]" 1
27 1 5 LYS H 1 5 LYS HG3 . . 3.190 3.301 3.255 3.338 0.148 10 0 "[ . 1 . 2]" 1
28 1 5 LYS HA 1 6 LEU H . . 2.770 2.806 2.791 2.814 0.044 14 0 "[ . 1 . 2]" 1
29 1 5 LYS HB2 1 6 LEU H . . 3.010 3.067 3.041 3.089 0.079 14 0 "[ . 1 . 2]" 1
30 1 5 LYS HB3 1 6 LEU H . . 2.500 1.954 1.927 1.985 . 0 0 "[ . 1 . 2]" 1
31 1 6 LEU H 1 6 LEU HA . . 3.010 2.805 2.779 2.826 . 0 0 "[ . 1 . 2]" 1
32 1 6 LEU H 1 6 LEU HB3 . . 2.860 2.813 2.799 2.834 . 0 0 "[ . 1 . 2]" 1
33 1 6 LEU HA 1 6 LEU MD1 . . 3.890 3.765 3.690 3.819 . 0 0 "[ . 1 . 2]" 1
34 1 6 LEU H 1 6 LEU MD1 . . 5.480 4.081 3.991 4.173 . 0 0 "[ . 1 . 2]" 1
35 1 6 LEU HA 1 6 LEU MD2 . . 4.580 2.548 2.125 2.776 . 0 0 "[ . 1 . 2]" 1
36 1 5 LYS HB2 1 7 ILE H . . 3.400 3.067 3.005 3.158 . 0 0 "[ . 1 . 2]" 1
37 1 5 LYS HB3 1 7 ILE H . . 3.250 3.240 3.112 3.311 0.061 17 0 "[ . 1 . 2]" 1
38 1 6 LEU HA 1 7 ILE H . . 3.640 3.599 3.582 3.608 . 0 0 "[ . 1 . 2]" 1
39 1 6 LEU HB2 1 7 ILE H . . 3.520 3.651 3.616 3.693 0.173 13 0 "[ . 1 . 2]" 1
40 1 6 LEU HB3 1 7 ILE H . . 3.100 2.777 2.708 2.880 . 0 0 "[ . 1 . 2]" 1
41 1 6 LEU H 1 7 ILE H . . 2.980 2.632 2.546 2.704 . 0 0 "[ . 1 . 2]" 1
42 1 7 ILE HA 1 7 ILE HG12 . . 2.500 2.413 2.314 2.649 0.149 1 0 "[ . 1 . 2]" 1
43 1 7 ILE H 1 7 ILE HA . . 3.100 2.920 2.913 2.925 . 0 0 "[ . 1 . 2]" 1
44 1 7 ILE H 1 7 ILE HB . . 2.650 2.392 2.301 2.455 . 0 0 "[ . 1 . 2]" 1
45 1 7 ILE H 1 7 ILE HG12 . . 3.670 3.423 2.518 3.671 0.000 12 0 "[ . 1 . 2]" 1
46 1 7 ILE H 1 7 ILE HG13 . . 3.640 2.822 2.488 3.655 0.015 13 0 "[ . 1 . 2]" 1
47 1 7 ILE HA 1 7 ILE MD . . 3.680 3.445 2.389 3.746 0.066 3 0 "[ . 1 . 2]" 1
48 1 7 ILE HA 1 7 ILE MG . . 3.530 2.496 2.307 2.546 . 0 0 "[ . 1 . 2]" 1
49 1 5 LYS H 1 8 PRO HA . . 4.180 4.361 4.281 4.449 0.269 14 0 "[ . 1 . 2]" 1
50 1 8 PRO QB 1 8 PRO QD . . 3.070 2.738 1.548 2.812 . 0 0 "[ . 1 . 2]" 1
51 1 8 PRO HA 1 9 LEU H . . 2.560 2.500 2.479 2.526 . 0 0 "[ . 1 . 2]" 1
52 1 9 LEU HA 1 9 LEU HB2 . . 2.500 2.264 2.259 2.265 . 0 0 "[ . 1 . 2]" 1
53 1 9 LEU H 1 9 LEU HB2 . . 4.030 4.082 4.070 4.086 0.056 9 0 "[ . 1 . 2]" 1
54 1 9 LEU H 1 9 LEU HB3 . . 3.250 3.325 3.303 3.332 0.082 16 0 "[ . 1 . 2]" 1
55 1 9 LEU HA 1 9 LEU MD1 . . 3.530 3.485 3.253 4.057 0.527 18 3 "[ - . *1 . + 2]" 1
56 1 9 LEU H 1 9 LEU MD1 . . 5.240 4.255 4.048 4.695 . 0 0 "[ . 1 . 2]" 1
57 1 8 PRO HA 1 10 ALA H . . 4.120 4.167 4.135 4.195 0.075 4 0 "[ . 1 . 2]" 1
58 1 9 LEU HA 1 10 ALA H . . 3.760 3.573 3.565 3.581 . 0 0 "[ . 1 . 2]" 1
59 1 10 ALA H 1 10 ALA HA . . 2.980 2.916 2.909 2.924 . 0 0 "[ . 1 . 2]" 1
60 1 10 ALA H 1 10 ALA MB . . 3.650 2.177 2.091 2.270 . 0 0 "[ . 1 . 2]" 1
61 1 2 LYS QB 1 11 TYR QD . . 5.520 3.278 2.752 4.152 . 0 0 "[ . 1 . 2]" 1
62 1 2 LYS QD 1 11 TYR QD . . 5.910 3.773 2.074 5.463 . 0 0 "[ . 1 . 2]" 1
63 1 2 LYS QE 1 11 TYR QD . . 6.660 4.532 2.137 6.380 . 0 0 "[ . 1 . 2]" 1
64 1 5 LYS H 1 11 TYR HA . . 2.950 2.930 2.776 3.040 0.090 14 0 "[ . 1 . 2]" 1
65 1 5 LYS H 1 11 TYR HB3 . . 4.090 4.107 3.993 4.139 0.049 19 0 "[ . 1 . 2]" 1
66 1 10 ALA HA 1 11 TYR H . . 2.500 2.265 2.187 2.406 . 0 0 "[ . 1 . 2]" 1
67 1 10 ALA MB 1 11 TYR H . . 4.100 3.004 2.587 3.370 . 0 0 "[ . 1 . 2]" 1
68 1 11 TYR HA 1 11 TYR HB2 . . 2.500 2.533 2.519 2.545 0.045 9 0 "[ . 1 . 2]" 1
69 1 11 TYR HA 1 11 TYR HB3 . . 2.500 2.515 2.503 2.529 0.029 20 0 "[ . 1 . 2]" 1
70 1 11 TYR H 1 11 TYR HB2 . . 4.360 3.732 3.650 3.801 . 0 0 "[ . 1 . 2]" 1
71 1 11 TYR H 1 11 TYR HB3 . . 3.730 3.124 2.995 3.237 . 0 0 "[ . 1 . 2]" 1
72 1 11 TYR H 1 11 TYR QE . . 7.270 4.094 3.826 4.344 . 0 0 "[ . 1 . 2]" 1
73 1 3 CYS H 1 12 LYS H . . 3.040 3.061 2.944 3.122 0.082 17 0 "[ . 1 . 2]" 1
74 1 11 TYR HA 1 12 LYS H . . 2.650 2.461 2.359 2.493 . 0 0 "[ . 1 . 2]" 1
75 1 11 TYR HB2 1 12 LYS H . . 2.830 2.580 2.507 2.831 0.001 17 0 "[ . 1 . 2]" 1
76 1 11 TYR QD 1 12 LYS H . . 6.860 3.386 3.126 3.605 . 0 0 "[ . 1 . 2]" 1
77 1 12 LYS QE 1 12 LYS QG . . 2.860 2.279 1.967 2.570 . 0 0 "[ . 1 . 2]" 1
78 1 12 LYS H 1 12 LYS QE . . 4.240 4.021 3.071 4.269 0.029 17 0 "[ . 1 . 2]" 1
79 1 12 LYS H 1 12 LYS QG . . 5.140 3.712 2.259 4.382 . 0 0 "[ . 1 . 2]" 1
80 1 3 CYS H 1 13 THR HA . . 4.090 3.537 3.369 3.682 . 0 0 "[ . 1 . 2]" 1
81 1 12 LYS HA 1 13 THR H . . 2.800 2.290 2.241 2.439 . 0 0 "[ . 1 . 2]" 1
82 1 12 LYS H 1 13 THR H . . 4.210 4.298 4.244 4.418 0.208 17 0 "[ . 1 . 2]" 1
83 1 12 LYS QB 1 13 THR H . . 4.820 3.332 2.537 3.706 . 0 0 "[ . 1 . 2]" 1
84 1 13 THR H 1 13 THR HB . . 2.890 2.271 2.197 2.456 . 0 0 "[ . 1 . 2]" 1
85 1 13 THR HA 1 13 THR MG . . 3.530 2.451 2.298 2.587 . 0 0 "[ . 1 . 2]" 1
86 1 1 LEU QB 1 14 CYS HB2 . . 4.340 3.298 2.699 3.613 . 0 0 "[ . 1 . 2]" 1
87 1 1 LEU MD2 1 14 CYS HB2 . . 4.940 4.312 3.704 4.902 . 0 0 "[ . 1 . 2]" 1
88 1 1 LEU QB 1 14 CYS HB3 . . 5.720 4.372 3.667 4.734 . 0 0 "[ . 1 . 2]" 1
89 1 1 LEU MD2 1 14 CYS HB3 . . 5.480 4.749 4.103 5.306 . 0 0 "[ . 1 . 2]" 1
90 1 1 LEU QB 1 14 CYS H . . 6.380 4.118 3.826 4.390 . 0 0 "[ . 1 . 2]" 1
91 1 2 LYS HA 1 14 CYS H . . 3.220 3.001 2.711 3.278 0.058 9 0 "[ . 1 . 2]" 1
92 1 13 THR HA 1 14 CYS H . . 2.500 2.280 2.267 2.288 . 0 0 "[ . 1 . 2]" 1
93 1 13 THR MG 1 14 CYS H . . 4.130 2.209 1.960 2.382 . 0 0 "[ . 1 . 2]" 1
94 1 14 CYS HA 1 14 CYS HB3 . . 2.500 2.411 2.372 2.544 0.044 18 0 "[ . 1 . 2]" 1
95 1 14 CYS H 1 14 CYS HA . . 3.040 2.847 2.843 2.885 . 0 0 "[ . 1 . 2]" 1
96 1 14 CYS H 1 14 CYS HB2 . . 2.710 2.567 2.327 2.645 . 0 0 "[ . 1 . 2]" 1
97 1 14 CYS H 1 14 CYS HB3 . . 3.700 3.585 3.547 3.625 . 0 0 "[ . 1 . 2]" 1
98 1 14 CYS HA 1 15 PRO HD3 . . 2.500 1.966 1.942 1.976 . 0 0 "[ . 1 . 2]" 1
99 1 14 CYS HA 1 15 PRO HD2 . . 2.500 2.358 2.344 2.386 . 0 0 "[ . 1 . 2]" 1
100 1 15 PRO HA 1 15 PRO HB3 . . 2.500 2.358 2.355 2.362 . 0 0 "[ . 1 . 2]" 1
101 1 15 PRO HB2 1 15 PRO HD3 . . 3.820 3.891 3.888 3.894 0.074 13 0 "[ . 1 . 2]" 1
102 1 15 PRO HA 1 15 PRO HG2 . . 4.300 3.913 3.908 3.921 . 0 0 "[ . 1 . 2]" 1
103 1 15 PRO HD3 1 15 PRO HG2 . . 2.680 2.714 2.704 2.720 0.040 11 0 "[ . 1 . 2]" 1
104 1 15 PRO HD3 1 15 PRO HG3 . . 2.500 2.361 2.357 2.367 . 0 0 "[ . 1 . 2]" 1
105 1 15 PRO HA 1 16 ALA H . . 2.500 2.620 2.603 2.628 0.128 5 0 "[ . 1 . 2]" 1
106 1 15 PRO HB2 1 16 ALA H . . 2.950 2.988 2.971 3.021 0.071 9 0 "[ . 1 . 2]" 1
107 1 15 PRO HB3 1 16 ALA H . . 3.340 2.451 2.434 2.474 . 0 0 "[ . 1 . 2]" 1
108 1 16 ALA H 1 16 ALA HA . . 2.890 2.800 2.782 2.822 . 0 0 "[ . 1 . 2]" 1
109 1 16 ALA H 1 16 ALA MB . . 3.530 2.042 1.941 2.156 . 0 0 "[ . 1 . 2]" 1
110 1 16 ALA HA 1 17 GLY H . . 2.500 2.190 2.185 2.230 . 0 0 "[ . 1 . 2]" 1
111 1 16 ALA MB 1 17 GLY H . . 4.160 3.315 3.074 3.408 . 0 0 "[ . 1 . 2]" 1
112 1 17 GLY H 1 17 GLY HA2 . . 2.500 2.344 2.293 2.369 . 0 0 "[ . 1 . 2]" 1
113 1 16 ALA HA 1 18 LYS H . . 3.730 3.599 3.320 3.687 . 0 0 "[ . 1 . 2]" 1
114 1 17 GLY H 1 18 LYS H . . 2.800 2.809 2.781 2.827 0.027 7 0 "[ . 1 . 2]" 1
115 1 18 LYS HA 1 18 LYS HB2 . . 2.980 3.010 2.982 3.033 0.053 19 0 "[ . 1 . 2]" 1
116 1 18 LYS HA 1 18 LYS HG2 . . 3.550 2.572 2.254 3.347 . 0 0 "[ . 1 . 2]" 1
117 1 18 LYS H 1 18 LYS HA . . 3.100 2.909 2.855 2.928 . 0 0 "[ . 1 . 2]" 1
118 1 18 LYS H 1 18 LYS HB3 . . 3.430 3.536 3.456 3.597 0.167 13 0 "[ . 1 . 2]" 1
119 1 18 LYS H 1 18 LYS HB2 . . 2.710 2.340 2.222 2.626 . 0 0 "[ . 1 . 2]" 1
120 1 18 LYS H 1 18 LYS HG2 . . 5.500 3.770 1.941 4.453 . 0 0 "[ . 1 . 2]" 1
121 1 18 LYS H 1 18 LYS HG3 . . 3.460 3.189 2.835 3.758 0.298 19 0 "[ . 1 . 2]" 1
122 1 18 LYS HA 1 19 ASN H . . 2.500 2.194 2.183 2.206 . 0 0 "[ . 1 . 2]" 1
123 1 19 ASN HA 1 19 ASN HB3 . . 2.830 2.566 2.541 2.586 . 0 0 "[ . 1 . 2]" 1
124 1 19 ASN HB3 1 19 ASN HD21 . . 2.980 2.529 2.223 2.922 . 0 0 "[ . 1 . 2]" 1
125 1 19 ASN H 1 19 ASN HB3 . . 2.920 2.946 2.880 2.990 0.070 6 0 "[ . 1 . 2]" 1
126 1 19 ASN H 1 19 ASN HB2 . . 4.000 3.786 3.726 3.828 . 0 0 "[ . 1 . 2]" 1
127 1 19 ASN H 1 19 ASN HD21 . . 5.500 3.213 1.991 4.887 . 0 0 "[ . 1 . 2]" 1
128 1 19 ASN HA 1 20 LEU H . . 3.190 3.208 3.126 3.277 0.087 12 0 "[ . 1 . 2]" 1
129 1 19 ASN H 1 20 LEU H . . 2.890 2.067 1.977 2.201 . 0 0 "[ . 1 . 2]" 1
130 1 20 LEU HA 1 20 LEU HG . . 3.310 2.554 2.267 2.909 . 0 0 "[ . 1 . 2]" 1
131 1 20 LEU H 1 20 LEU HB3 . . 3.970 3.625 3.529 3.787 . 0 0 "[ . 1 . 2]" 1
132 1 20 LEU H 1 20 LEU HB2 . . 2.830 2.530 2.408 2.704 . 0 0 "[ . 1 . 2]" 1
133 1 20 LEU H 1 20 LEU HG . . 3.940 3.630 3.306 3.882 . 0 0 "[ . 1 . 2]" 1
134 1 20 LEU H 1 20 LEU MD1 . . 5.720 3.980 3.622 4.325 . 0 0 "[ . 1 . 2]" 1
135 1 20 LEU HA 1 20 LEU MD2 . . 4.220 2.371 2.015 2.757 . 0 0 "[ . 1 . 2]" 1
136 1 20 LEU HA 1 21 CYS H . . 2.620 2.374 2.214 2.426 . 0 0 "[ . 1 . 2]" 1
137 1 20 LEU HB3 1 21 CYS H . . 3.370 2.776 2.621 3.263 . 0 0 "[ . 1 . 2]" 1
138 1 20 LEU MD2 1 21 CYS H . . 6.290 2.823 2.396 3.629 . 0 0 "[ . 1 . 2]" 1
139 1 21 CYS HA 1 21 CYS HB3 . . 2.740 2.560 2.332 2.683 . 0 0 "[ . 1 . 2]" 1
140 1 21 CYS H 1 21 CYS HB2 . . 3.460 2.447 2.342 2.759 . 0 0 "[ . 1 . 2]" 1
141 1 21 CYS H 1 21 CYS HB3 . . 3.580 3.618 3.564 3.701 0.121 11 0 "[ . 1 . 2]" 1
142 1 21 CYS HA 1 22 TYR H . . 2.680 2.349 2.297 2.428 . 0 0 "[ . 1 . 2]" 1
143 1 21 CYS HB3 1 22 TYR H . . 3.070 2.898 2.686 3.087 0.017 5 0 "[ . 1 . 2]" 1
144 1 22 TYR H 1 22 TYR HB3 . . 3.820 2.825 2.681 2.938 . 0 0 "[ . 1 . 2]" 1
145 1 22 TYR H 1 22 TYR QD . . 5.660 3.061 2.928 3.186 . 0 0 "[ . 1 . 2]" 1
146 1 22 TYR H 1 22 TYR QE . . 7.060 4.701 4.636 4.796 . 0 0 "[ . 1 . 2]" 1
147 1 22 TYR HA 1 23 LYS H . . 2.500 2.438 2.412 2.459 . 0 0 "[ . 1 . 2]" 1
148 1 22 TYR HB3 1 23 LYS H . . 5.500 4.127 4.103 4.153 . 0 0 "[ . 1 . 2]" 1
149 1 22 TYR HB2 1 23 LYS H . . 2.710 2.842 2.806 2.884 0.174 20 0 "[ . 1 . 2]" 1
150 1 22 TYR QD 1 23 LYS H . . 7.310 2.414 2.348 2.502 . 0 0 "[ . 1 . 2]" 1
151 1 22 TYR QE 1 24 MET HB2 . . 4.630 2.588 2.068 3.163 . 0 0 "[ . 1 . 2]" 1
152 1 22 TYR QE 1 24 MET QG . . 4.630 2.674 2.022 3.421 . 0 0 "[ . 1 . 2]" 1
153 1 22 TYR QD 1 24 MET QG . . 4.640 3.315 2.764 4.236 . 0 0 "[ . 1 . 2]" 1
154 1 23 LYS HA 1 24 MET H . . 2.800 2.207 2.193 2.225 . 0 0 "[ . 1 . 2]" 1
155 1 23 LYS HB2 1 24 MET H . . 3.370 3.316 3.225 3.403 0.033 15 0 "[ . 1 . 2]" 1
156 1 24 MET HA 1 24 MET QG . . 2.500 2.179 2.026 2.473 . 0 0 "[ . 1 . 2]" 1
157 1 24 MET H 1 24 MET HB2 . . 2.800 2.201 2.173 2.241 . 0 0 "[ . 1 . 2]" 1
158 1 23 LYS QD 1 25 PHE HZ . . 2.530 2.517 2.222 2.594 0.064 8 0 "[ . 1 . 2]" 1
159 1 23 LYS HG2 1 25 PHE QD . . 4.830 4.340 3.724 4.826 . 0 0 "[ . 1 . 2]" 1
160 1 23 LYS HB3 1 25 PHE QE . . 4.620 3.528 3.339 4.001 . 0 0 "[ . 1 . 2]" 1
161 1 23 LYS HG2 1 25 PHE QE . . 4.620 3.886 3.424 4.245 . 0 0 "[ . 1 . 2]" 1
162 1 24 MET HA 1 25 PHE H . . 2.500 2.206 2.202 2.223 . 0 0 "[ . 1 . 2]" 1
163 1 24 MET QG 1 25 PHE H . . 4.300 3.594 3.033 3.953 . 0 0 "[ . 1 . 2]" 1
164 1 25 PHE H 1 25 PHE HA . . 3.100 2.935 2.926 2.937 . 0 0 "[ . 1 . 2]" 1
165 1 25 PHE H 1 25 PHE HB2 . . 2.890 2.243 2.189 2.337 . 0 0 "[ . 1 . 2]" 1
166 1 25 PHE H 1 25 PHE HB3 . . 4.030 3.490 3.452 3.547 . 0 0 "[ . 1 . 2]" 1
167 1 25 PHE HA 1 26 MET H . . 2.500 2.300 2.264 2.312 . 0 0 "[ . 1 . 2]" 1
168 1 25 PHE HB3 1 26 MET H . . 3.310 3.041 2.994 3.186 . 0 0 "[ . 1 . 2]" 1
169 1 26 MET H 1 26 MET HA . . 3.130 2.916 2.902 2.921 . 0 0 "[ . 1 . 2]" 1
170 1 26 MET H 1 26 MET HB2 . . 2.800 2.477 2.345 2.627 . 0 0 "[ . 1 . 2]" 1
171 1 26 MET H 1 26 MET HB3 . . 3.910 3.645 3.577 3.710 . 0 0 "[ . 1 . 2]" 1
172 1 26 MET H 1 26 MET HG2 . . 3.220 3.002 2.399 3.555 0.335 16 0 "[ . 1 . 2]" 1
173 1 26 MET H 1 26 MET HG3 . . 5.140 3.333 2.739 3.982 . 0 0 "[ . 1 . 2]" 1
174 1 26 MET HA 1 27 VAL H . . 2.500 2.291 2.260 2.304 . 0 0 "[ . 1 . 2]" 1
175 1 26 MET HB2 1 27 VAL H . . 4.630 4.074 3.917 4.209 . 0 0 "[ . 1 . 2]" 1
176 1 26 MET HB3 1 27 VAL H . . 3.370 3.048 2.996 3.164 . 0 0 "[ . 1 . 2]" 1
177 1 27 VAL HA 1 27 VAL HB . . 2.500 2.641 2.634 2.646 0.146 11 0 "[ . 1 . 2]" 1
178 1 27 VAL H 1 27 VAL HA . . 2.830 2.723 2.695 2.758 . 0 0 "[ . 1 . 2]" 1
179 1 27 VAL H 1 27 VAL HB . . 2.560 2.058 2.050 2.080 . 0 0 "[ . 1 . 2]" 1
180 1 26 MET HB2 1 28 SER H . . 3.370 3.384 3.320 3.451 0.081 6 0 "[ . 1 . 2]" 1
181 1 26 MET HB3 1 28 SER H . . 3.190 2.671 2.427 2.938 . 0 0 "[ . 1 . 2]" 1
182 1 27 VAL HA 1 28 SER H . . 3.430 3.579 3.553 3.600 0.170 5 0 "[ . 1 . 2]" 1
183 1 27 VAL HB 1 28 SER H . . 3.580 3.703 3.650 3.765 0.185 11 0 "[ . 1 . 2]" 1
184 1 27 VAL H 1 28 SER H . . 3.040 2.820 2.734 2.868 . 0 0 "[ . 1 . 2]" 1
185 1 27 VAL QG 1 28 SER H . . 5.550 2.115 1.939 2.305 . 0 0 "[ . 1 . 2]" 1
186 1 28 SER HA 1 28 SER HB3 . . 2.500 2.734 2.449 3.052 0.552 18 9 "[ *. ** 1 * ***+-2]" 1
187 1 28 SER H 1 28 SER HA . . 2.950 2.669 2.643 2.714 . 0 0 "[ . 1 . 2]" 1
188 1 28 SER H 1 28 SER HB2 . . 2.950 2.763 2.351 3.553 0.603 20 4 "[ - . * * . +]" 1
189 1 28 SER H 1 28 SER HB3 . . 3.580 2.833 2.205 3.554 . 0 0 "[ . 1 . 2]" 1
190 1 26 MET HB2 1 29 ASN H . . 3.370 3.212 2.837 3.426 0.056 16 0 "[ . 1 . 2]" 1
191 1 26 MET HB3 1 29 ASN H . . 4.300 3.959 3.686 4.193 . 0 0 "[ . 1 . 2]" 1
192 1 27 VAL HA 1 29 ASN H . . 3.850 3.825 3.596 3.890 0.040 19 0 "[ . 1 . 2]" 1
193 1 28 SER HA 1 29 ASN H . . 5.500 3.583 3.555 3.603 . 0 0 "[ . 1 . 2]" 1
194 1 28 SER HB3 1 29 ASN H . . 4.150 3.429 2.686 3.994 . 0 0 "[ . 1 . 2]" 1
195 1 29 ASN HA 1 29 ASN QB . . 2.500 2.470 2.452 2.519 0.019 15 0 "[ . 1 . 2]" 1
196 1 29 ASN QB 1 29 ASN HD22 . . 3.280 3.240 3.231 3.294 0.014 15 0 "[ . 1 . 2]" 1
197 1 29 ASN H 1 29 ASN HA . . 3.070 2.816 2.777 2.834 . 0 0 "[ . 1 . 2]" 1
198 1 29 ASN H 1 29 ASN QB . . 3.250 2.871 2.833 2.948 . 0 0 "[ . 1 . 2]" 1
199 1 25 PHE QD 1 30 LYS HB2 . . 7.620 4.331 3.548 4.704 . 0 0 "[ . 1 . 2]" 1
200 1 25 PHE QD 1 30 LYS HB3 . . 6.330 3.284 2.040 3.839 . 0 0 "[ . 1 . 2]" 1
201 1 25 PHE QE 1 30 LYS HB3 . . 5.130 4.896 4.072 5.230 0.100 12 0 "[ . 1 . 2]" 1
202 1 25 PHE QE 1 30 LYS QD . . 6.070 5.778 3.863 6.106 0.036 16 0 "[ . 1 . 2]" 1
203 1 29 ASN HA 1 30 LYS H . . 2.530 2.343 2.313 2.371 . 0 0 "[ . 1 . 2]" 1
204 1 29 ASN H 1 30 LYS H . . 3.310 3.369 3.218 3.414 0.104 20 0 "[ . 1 . 2]" 1
205 1 30 LYS HA 1 30 LYS HB2 . . 3.070 2.919 2.862 3.035 . 0 0 "[ . 1 . 2]" 1
206 1 30 LYS H 1 30 LYS HA . . 2.980 2.843 2.818 2.857 . 0 0 "[ . 1 . 2]" 1
207 1 30 LYS H 1 30 LYS HB3 . . 3.070 3.308 3.193 3.553 0.483 9 0 "[ . 1 . 2]" 1
208 1 30 LYS H 1 30 LYS HG3 . . 3.580 3.225 2.077 4.184 0.604 15 1 "[ . 1 + 2]" 1
209 1 25 PHE QD 1 31 THR MG . . 5.680 5.775 5.721 5.895 0.215 6 0 "[ . 1 . 2]" 1
210 1 25 PHE QE 1 31 THR MG . . 5.650 4.809 4.723 4.970 . 0 0 "[ . 1 . 2]" 1
211 1 30 LYS HA 1 31 THR H . . 3.400 3.409 3.321 3.590 0.190 6 0 "[ . 1 . 2]" 1
212 1 30 LYS HB2 1 31 THR H . . 3.820 3.579 2.823 3.911 0.091 7 0 "[ . 1 . 2]" 1
213 1 30 LYS HB3 1 31 THR H . . 3.910 3.912 3.834 3.946 0.036 13 0 "[ . 1 . 2]" 1
214 1 30 LYS H 1 31 THR H . . 2.920 2.565 2.532 2.581 . 0 0 "[ . 1 . 2]" 1
215 1 31 THR H 1 31 THR HA . . 3.070 2.886 2.788 2.936 . 0 0 "[ . 1 . 2]" 1
216 1 31 THR H 1 31 THR HB . . 3.670 2.475 2.150 2.842 . 0 0 "[ . 1 . 2]" 1
217 1 31 THR H 1 31 THR MG . . 4.310 3.682 3.506 3.777 . 0 0 "[ . 1 . 2]" 1
218 1 29 ASN HD21 1 32 VAL HB . . 4.480 3.238 1.937 3.802 . 0 0 "[ . 1 . 2]" 1
219 1 29 ASN HD21 1 32 VAL MG2 . . 4.100 3.356 2.167 3.863 . 0 0 "[ . 1 . 2]" 1
220 1 29 ASN HD22 1 32 VAL MG2 . . 5.450 2.504 1.965 2.942 . 0 0 "[ . 1 . 2]" 1
221 1 31 THR HA 1 32 VAL H . . 3.340 3.394 3.341 3.447 0.107 11 0 "[ . 1 . 2]" 1
222 1 31 THR HB 1 32 VAL H . . 3.700 3.478 3.329 3.589 . 0 0 "[ . 1 . 2]" 1
223 1 31 THR H 1 32 VAL H . . 2.560 2.390 2.198 2.721 0.161 6 0 "[ . 1 . 2]" 1
224 1 31 THR MG 1 32 VAL H . . 6.530 4.187 3.833 4.414 . 0 0 "[ . 1 . 2]" 1
225 1 31 THR H 1 32 VAL MG1 . . 5.930 5.576 5.350 5.901 . 0 0 "[ . 1 . 2]" 1
226 1 32 VAL HA 1 32 VAL HB . . 2.950 3.017 2.997 3.025 0.075 16 0 "[ . 1 . 2]" 1
227 1 32 VAL H 1 32 VAL HA . . 2.950 2.923 2.913 2.939 . 0 0 "[ . 1 . 2]" 1
228 1 32 VAL H 1 32 VAL HB . . 2.710 2.638 2.504 2.733 0.023 16 0 "[ . 1 . 2]" 1
229 1 32 VAL H 1 32 VAL MG1 . . 4.250 3.783 3.677 3.856 . 0 0 "[ . 1 . 2]" 1
230 1 32 VAL H 1 32 VAL MG2 . . 4.250 3.117 2.956 3.344 . 0 0 "[ . 1 . 2]" 1
231 1 32 VAL HA 1 33 PRO HD2 . . 2.500 2.073 1.965 2.185 . 0 0 "[ . 1 . 2]" 1
232 1 32 VAL HA 1 33 PRO HD3 . . 2.500 2.226 2.177 2.335 . 0 0 "[ . 1 . 2]" 1
233 1 33 PRO HA 1 33 PRO HB3 . . 2.800 2.297 2.295 2.298 . 0 0 "[ . 1 . 2]" 1
234 1 33 PRO HB3 1 33 PRO HD3 . . 3.100 3.105 3.090 3.115 0.015 16 0 "[ . 1 . 2]" 1
235 1 22 TYR QE 1 34 VAL H . . 6.550 6.645 6.602 6.712 0.162 11 0 "[ . 1 . 2]" 1
236 1 25 PHE HA 1 34 VAL H . . 3.070 2.823 2.497 3.059 . 0 0 "[ . 1 . 2]" 1
237 1 33 PRO HA 1 34 VAL H . . 2.500 2.314 2.265 2.358 . 0 0 "[ . 1 . 2]" 1
238 1 33 PRO HB3 1 34 VAL H . . 3.730 3.570 3.499 3.654 . 0 0 "[ . 1 . 2]" 1
239 1 33 PRO HB2 1 34 VAL H . . 3.700 3.020 2.889 3.177 . 0 0 "[ . 1 . 2]" 1
240 1 34 VAL HA 1 34 VAL HB . . 2.500 2.639 2.549 2.709 0.209 9 0 "[ . 1 . 2]" 1
241 1 34 VAL H 1 34 VAL HB . . 3.310 2.684 2.495 3.575 0.265 11 0 "[ . 1 . 2]" 1
242 1 34 VAL HA 1 34 VAL MG1 . . 3.530 3.057 2.090 3.178 . 0 0 "[ . 1 . 2]" 1
243 1 34 VAL H 1 34 VAL MG1 . . 3.710 2.495 2.339 3.143 . 0 0 "[ . 1 . 2]" 1
244 1 34 VAL HA 1 34 VAL MG2 . . 3.530 2.210 1.990 3.203 . 0 0 "[ . 1 . 2]" 1
245 1 6 LEU MD1 1 35 LYS H . . 5.600 5.597 5.111 6.271 0.671 17 3 "[ .-* 1 . + 2]" 1
246 1 22 TYR QE 1 35 LYS HB3 . . 4.660 3.086 2.467 3.984 . 0 0 "[ . 1 . 2]" 1
247 1 24 MET H 1 35 LYS H . . 3.190 3.023 2.848 3.228 0.038 14 0 "[ . 1 . 2]" 1
248 1 33 PRO HA 1 35 LYS H . . 3.880 3.940 3.890 3.986 0.106 4 0 "[ . 1 . 2]" 1
249 1 34 VAL HA 1 35 LYS H . . 3.520 3.564 3.542 3.582 0.062 6 0 "[ . 1 . 2]" 1
250 1 34 VAL HB 1 35 LYS H . . 3.670 3.734 3.615 3.829 0.159 8 0 "[ . 1 . 2]" 1
251 1 34 VAL H 1 35 LYS H . . 2.500 1.914 1.865 2.038 . 0 0 "[ . 1 . 2]" 1
252 1 34 VAL MG1 1 35 LYS H . . 4.760 2.338 1.938 4.209 . 0 0 "[ . 1 . 2]" 1
253 1 34 VAL MG2 1 35 LYS H . . 6.530 3.978 1.986 4.253 . 0 0 "[ . 1 . 2]" 1
254 1 35 LYS H 1 35 LYS HA . . 3.010 2.887 2.860 2.915 . 0 0 "[ . 1 . 2]" 1
255 1 35 LYS H 1 35 LYS HB2 . . 3.130 2.807 2.670 2.907 . 0 0 "[ . 1 . 2]" 1
256 1 35 LYS H 1 35 LYS HB3 . . 4.270 3.714 3.607 3.859 . 0 0 "[ . 1 . 2]" 1
257 1 35 LYS H 1 35 LYS HG2 . . 4.030 4.257 3.584 4.993 0.963 8 6 "[ * . +*1* - . *]" 1
258 1 6 LEU HA 1 36 ARG HE . . 5.470 3.563 1.940 4.791 . 0 0 "[ . 1 . 2]" 1
259 1 6 LEU HA 1 36 ARG H . . 5.110 4.659 4.321 5.156 0.046 18 0 "[ . 1 . 2]" 1
260 1 6 LEU HG 1 36 ARG H . . 4.000 4.039 3.949 4.103 0.103 14 0 "[ . 1 . 2]" 1
261 1 6 LEU MD1 1 36 ARG H . . 5.030 4.595 4.175 4.956 . 0 0 "[ . 1 . 2]" 1
262 1 35 LYS HA 1 36 ARG H . . 2.500 2.319 2.278 2.436 . 0 0 "[ . 1 . 2]" 1
263 1 35 LYS HB3 1 36 ARG H . . 3.010 2.999 2.787 3.102 0.092 9 0 "[ . 1 . 2]" 1
264 1 36 ARG QB 1 36 ARG QD . . 2.500 2.245 1.959 2.365 . 0 0 "[ . 1 . 2]" 1
265 1 36 ARG H 1 36 ARG QB . . 3.430 2.953 2.646 3.291 . 0 0 "[ . 1 . 2]" 1
266 1 36 ARG H 1 36 ARG HE . . 5.500 3.837 1.893 5.516 0.016 9 0 "[ . 1 . 2]" 1
267 1 22 TYR H 1 37 GLY H . . 3.160 3.165 3.030 3.219 0.059 5 0 "[ . 1 . 2]" 1
268 1 36 ARG HA 1 37 GLY H . . 2.590 2.329 2.249 2.545 . 0 0 "[ . 1 . 2]" 1
269 1 37 GLY HA3 1 38 CYS H . . 3.010 2.479 2.375 2.583 . 0 0 "[ . 1 . 2]" 1
270 1 38 CYS HA 1 38 CYS HB3 . . 2.500 2.488 2.438 2.551 0.051 16 0 "[ . 1 . 2]" 1
271 1 38 CYS HA 1 38 CYS HB2 . . 3.010 3.022 3.014 3.025 0.015 14 0 "[ . 1 . 2]" 1
272 1 38 CYS H 1 38 CYS HB2 . . 2.650 2.493 2.406 2.580 . 0 0 "[ . 1 . 2]" 1
273 1 18 LYS HB3 1 39 ILE H . . 4.120 3.527 3.277 3.851 . 0 0 "[ . 1 . 2]" 1
274 1 20 LEU H 1 39 ILE H . . 3.370 3.056 2.731 3.361 . 0 0 "[ . 1 . 2]" 1
275 1 20 LEU H 1 39 ILE MG . . 6.410 4.070 3.676 4.309 . 0 0 "[ . 1 . 2]" 1
276 1 22 TYR QD 1 39 ILE HG13 . . 4.640 4.166 3.947 4.392 . 0 0 "[ . 1 . 2]" 1
277 1 22 TYR QE 1 39 ILE HG13 . . 4.660 4.693 4.648 4.768 0.108 18 0 "[ . 1 . 2]" 1
278 1 22 TYR QD 1 39 ILE MD . . 7.140 3.317 2.775 3.567 . 0 0 "[ . 1 . 2]" 1
279 1 22 TYR QE 1 39 ILE MD . . 6.110 4.020 3.343 4.506 . 0 0 "[ . 1 . 2]" 1
280 1 22 TYR QD 1 39 ILE MG . . 5.670 3.039 2.122 3.426 . 0 0 "[ . 1 . 2]" 1
281 1 22 TYR QE 1 39 ILE MG . . 6.770 4.824 4.018 5.158 . 0 0 "[ . 1 . 2]" 1
282 1 38 CYS HA 1 39 ILE H . . 2.620 2.414 2.317 2.502 . 0 0 "[ . 1 . 2]" 1
283 1 38 CYS HB3 1 39 ILE H . . 3.280 2.686 2.474 2.977 . 0 0 "[ . 1 . 2]" 1
284 1 39 ILE HA 1 39 ILE HG12 . . 4.300 2.920 2.832 3.061 . 0 0 "[ . 1 . 2]" 1
285 1 39 ILE HA 1 39 ILE HG13 . . 3.730 2.235 2.115 2.392 . 0 0 "[ . 1 . 2]" 1
286 1 39 ILE H 1 39 ILE HB . . 3.670 3.107 2.999 3.238 . 0 0 "[ . 1 . 2]" 1
287 1 39 ILE H 1 39 ILE HG12 . . 5.500 4.727 4.621 4.824 . 0 0 "[ . 1 . 2]" 1
288 1 39 ILE H 1 39 ILE HG13 . . 5.500 4.643 4.582 4.742 . 0 0 "[ . 1 . 2]" 1
289 1 39 ILE HA 1 39 ILE MD . . 3.830 3.661 3.546 3.758 . 0 0 "[ . 1 . 2]" 1
290 1 39 ILE H 1 39 ILE MG . . 3.980 2.546 2.289 2.669 . 0 0 "[ . 1 . 2]" 1
291 1 18 LYS QD 1 40 ASP H . . 3.980 3.569 2.614 3.941 . 0 0 "[ . 1 . 2]" 1
292 1 19 ASN H 1 40 ASP HA . . 3.010 2.663 2.274 2.882 . 0 0 "[ . 1 . 2]" 1
293 1 39 ILE HA 1 40 ASP H . . 2.650 2.413 2.405 2.427 . 0 0 "[ . 1 . 2]" 1
294 1 39 ILE HG13 1 40 ASP H . . 2.800 2.769 2.519 2.884 0.084 18 0 "[ . 1 . 2]" 1
295 1 39 ILE MD 1 40 ASP H . . 6.470 3.864 3.735 3.953 . 0 0 "[ . 1 . 2]" 1
296 1 39 ILE MG 1 40 ASP H . . 5.720 3.203 3.074 3.461 . 0 0 "[ . 1 . 2]" 1
297 1 40 ASP H 1 40 ASP HA . . 3.130 2.850 2.772 2.907 . 0 0 "[ . 1 . 2]" 1
298 1 40 ASP H 1 40 ASP HB2 . . 3.250 3.312 2.544 3.665 0.415 18 0 "[ . 1 . 2]" 1
299 1 40 ASP H 1 40 ASP HB3 . . 3.970 2.889 2.233 3.563 . 0 0 "[ . 1 . 2]" 1
300 1 39 ILE HG12 1 41 ALA H . . 2.740 2.296 1.942 2.754 0.014 7 0 "[ . 1 . 2]" 1
301 1 39 ILE MG 1 41 ALA H . . 4.610 2.844 1.926 3.275 . 0 0 "[ . 1 . 2]" 1
302 1 40 ASP H 1 41 ALA H . . 2.770 2.398 2.141 2.837 0.067 15 0 "[ . 1 . 2]" 1
303 1 20 LEU MD1 1 42 CYS H . . 4.340 3.521 2.978 4.332 . 0 0 "[ . 1 . 2]" 1
304 1 41 ALA HA 1 42 CYS H . . 2.500 2.360 2.187 2.501 0.001 2 0 "[ . 1 . 2]" 1
305 1 41 ALA MB 1 42 CYS H . . 4.250 2.816 2.468 3.378 . 0 0 "[ . 1 . 2]" 1
306 1 42 CYS HA 1 42 CYS HB2 . . 2.500 2.491 2.409 2.555 0.055 4 0 "[ . 1 . 2]" 1
307 1 42 CYS HA 1 42 CYS HB3 . . 3.130 3.022 3.016 3.026 . 0 0 "[ . 1 . 2]" 1
308 1 42 CYS H 1 42 CYS HB2 . . 2.680 2.493 2.276 2.715 0.035 12 0 "[ . 1 . 2]" 1
309 1 42 CYS H 1 42 CYS HB3 . . 3.100 2.546 2.393 2.685 . 0 0 "[ . 1 . 2]" 1
310 1 43 PRO HA 1 43 PRO HB3 . . 2.500 2.329 2.292 2.358 . 0 0 "[ . 1 . 2]" 1
311 1 43 PRO HA 1 44 LYS H . . 2.590 2.607 2.562 2.648 0.058 13 0 "[ . 1 . 2]" 1
312 1 44 LYS H 1 44 LYS HB3 . . 3.040 3.017 2.426 3.613 0.573 7 2 "[ . +- 1 . 2]" 1
313 1 44 LYS H 1 44 LYS QG . . 5.090 3.457 1.914 4.044 . 0 0 "[ . 1 . 2]" 1
314 1 45 ASN HA 1 45 ASN QB . . 2.650 2.253 2.219 2.511 . 0 0 "[ . 1 . 2]" 1
315 1 45 ASN QB 1 45 ASN HD21 . . 2.710 2.185 2.077 2.266 . 0 0 "[ . 1 . 2]" 1
316 1 45 ASN H 1 45 ASN HA . . 3.010 2.784 2.704 2.865 . 0 0 "[ . 1 . 2]" 1
317 1 45 ASN H 1 45 ASN QB . . 2.530 2.462 2.215 2.518 . 0 0 "[ . 1 . 2]" 1
318 1 45 ASN H 1 45 ASN HD21 . . 5.470 3.023 2.013 4.460 . 0 0 "[ . 1 . 2]" 1
319 1 45 ASN HA 1 46 SER H . . 2.500 2.412 2.402 2.418 . 0 0 "[ . 1 . 2]" 1
320 1 45 ASN QB 1 46 SER H . . 2.770 2.738 2.709 2.771 0.001 11 0 "[ . 1 . 2]" 1
321 1 46 SER HA 1 46 SER HB3 . . 2.500 2.417 2.331 2.515 0.015 18 0 "[ . 1 . 2]" 1
322 1 46 SER H 1 46 SER HA . . 3.070 2.911 2.895 2.919 . 0 0 "[ . 1 . 2]" 1
323 1 46 SER H 1 46 SER HB2 . . 3.430 2.862 2.630 3.702 0.272 15 0 "[ . 1 . 2]" 1
324 1 46 SER HB2 1 47 LEU H . . 3.340 3.131 2.168 3.365 0.025 18 0 "[ . 1 . 2]" 1
325 1 46 SER HB3 1 47 LEU H . . 2.500 2.377 2.181 3.428 0.928 15 1 "[ . 1 + 2]" 1
326 1 47 LEU HA 1 47 LEU QB . . 2.530 2.229 2.138 2.451 . 0 0 "[ . 1 . 2]" 1
327 1 47 LEU H 1 47 LEU HA . . 2.950 2.877 2.834 2.912 . 0 0 "[ . 1 . 2]" 1
328 1 47 LEU H 1 47 LEU QB . . 2.980 2.427 2.035 2.770 . 0 0 "[ . 1 . 2]" 1
329 1 47 LEU H 1 47 LEU MD2 . . 5.420 3.087 1.945 4.144 . 0 0 "[ . 1 . 2]" 1
330 1 27 VAL H 1 48 LEU HA . . 3.640 3.647 3.596 3.695 0.055 18 0 "[ . 1 . 2]" 1
331 1 27 VAL H 1 48 LEU MD1 . . 6.530 5.026 2.727 6.014 . 0 0 "[ . 1 . 2]" 1
332 1 46 SER HB3 1 48 LEU H . . 3.520 3.106 2.410 4.427 0.907 15 1 "[ . 1 + 2]" 1
333 1 47 LEU HA 1 48 LEU H . . 3.550 3.581 3.470 3.636 0.086 20 0 "[ . 1 . 2]" 1
334 1 47 LEU H 1 48 LEU H . . 2.740 2.382 2.162 2.680 . 0 0 "[ . 1 . 2]" 1
335 1 48 LEU H 1 48 LEU HA . . 2.890 2.887 2.849 2.932 0.042 14 0 "[ . 1 . 2]" 1
336 1 48 LEU H 1 48 LEU HB2 . . 2.500 2.240 2.032 2.630 0.130 5 0 "[ . 1 . 2]" 1
337 1 48 LEU HA 1 48 LEU MD1 . . 3.530 3.210 2.069 3.836 0.306 3 0 "[ . 1 . 2]" 1
338 1 48 LEU H 1 48 LEU MD1 . . 5.120 3.642 2.391 4.319 . 0 0 "[ . 1 . 2]" 1
339 1 48 LEU H 1 48 LEU MD2 . . 4.790 4.047 2.625 4.589 . 0 0 "[ . 1 . 2]" 1
340 1 46 SER H 1 49 VAL MG2 . . 5.600 5.320 4.597 5.806 0.206 13 0 "[ . 1 . 2]" 1
341 1 47 LEU MD2 1 49 VAL H . . 5.540 5.304 4.479 6.107 0.567 16 2 "[ . 1 -+ 2]" 1
342 1 48 LEU HA 1 49 VAL H . . 3.460 3.603 3.517 3.637 0.177 12 0 "[ . 1 . 2]" 1
343 1 48 LEU HB3 1 49 VAL H . . 3.850 3.078 2.434 3.786 . 0 0 "[ . 1 . 2]" 1
344 1 48 LEU HB2 1 49 VAL H . . 3.460 3.193 2.687 3.906 0.446 11 0 "[ . 1 . 2]" 1
345 1 48 LEU H 1 49 VAL H . . 2.500 2.361 2.018 2.524 0.024 7 0 "[ . 1 . 2]" 1
346 1 49 VAL H 1 49 VAL HA . . 3.100 2.931 2.911 2.941 . 0 0 "[ . 1 . 2]" 1
347 1 49 VAL H 1 49 VAL HB . . 2.950 2.632 2.426 2.975 0.025 7 0 "[ . 1 . 2]" 1
348 1 49 VAL HA 1 49 VAL MG1 . . 3.530 2.526 2.218 3.209 . 0 0 "[ . 1 . 2]" 1
349 1 49 VAL HA 1 49 VAL MG2 . . 3.530 2.398 2.284 2.508 . 0 0 "[ . 1 . 2]" 1
350 1 49 VAL H 1 49 VAL MG2 . . 3.980 2.812 2.206 3.843 . 0 0 "[ . 1 . 2]" 1
351 1 25 PHE H 1 50 LYS H . . 3.040 2.948 2.710 3.090 0.050 13 0 "[ . 1 . 2]" 1
352 1 26 MET HA 1 50 LYS H . . 3.880 3.674 3.437 3.892 0.012 20 0 "[ . 1 . 2]" 1
353 1 27 VAL QG 1 50 LYS H . . 6.960 5.708 5.303 6.226 . 0 0 "[ . 1 . 2]" 1
354 1 49 VAL HA 1 50 LYS H . . 2.500 2.232 2.182 2.356 . 0 0 "[ . 1 . 2]" 1
355 1 49 VAL MG2 1 50 LYS H . . 6.380 3.817 2.418 4.294 . 0 0 "[ . 1 . 2]" 1
356 1 50 LYS H 1 50 LYS HA . . 2.800 2.923 2.907 2.939 0.139 14 0 "[ . 1 . 2]" 1
357 1 50 LYS H 1 50 LYS HG2 . . 4.420 4.577 4.349 4.849 0.429 2 0 "[ . 1 . 2]" 1
358 1 22 TYR HB2 1 51 TYR QD . . 5.330 4.446 4.150 4.963 . 0 0 "[ . 1 . 2]" 1
359 1 24 MET QG 1 51 TYR QD . . 4.730 2.677 2.162 3.524 . 0 0 "[ . 1 . 2]" 1
360 1 25 PHE H 1 51 TYR HA . . 3.970 3.573 3.375 3.854 . 0 0 "[ . 1 . 2]" 1
361 1 43 PRO HD2 1 51 TYR QD . . 5.840 4.816 4.074 5.758 . 0 0 "[ . 1 . 2]" 1
362 1 43 PRO HG2 1 51 TYR QD . . 7.070 2.991 2.423 3.800 . 0 0 "[ . 1 . 2]" 1
363 1 43 PRO HG2 1 51 TYR QE . . 5.560 4.890 4.102 5.786 0.226 14 0 "[ . 1 . 2]" 1
364 1 49 VAL MG2 1 51 TYR QD . . 6.960 4.869 3.298 5.413 . 0 0 "[ . 1 . 2]" 1
365 1 49 VAL MG1 1 51 TYR QE . . 5.930 2.349 1.788 2.703 . 0 0 "[ . 1 . 2]" 1
366 1 49 VAL MG2 1 51 TYR QE . . 5.690 3.498 2.343 4.064 . 0 0 "[ . 1 . 2]" 1
367 1 50 LYS HA 1 51 TYR H . . 2.500 2.193 2.176 2.325 . 0 0 "[ . 1 . 2]" 1
368 1 50 LYS QD 1 51 TYR H . . 3.580 3.072 2.026 3.438 . 0 0 "[ . 1 . 2]" 1
369 1 51 TYR HA 1 51 TYR HB3 . . 2.500 2.557 2.496 2.607 0.107 15 0 "[ . 1 . 2]" 1
370 1 51 TYR H 1 51 TYR HA . . 2.950 2.936 2.928 2.945 . 0 0 "[ . 1 . 2]" 1
371 1 51 TYR H 1 51 TYR HB2 . . 2.800 2.357 2.240 2.498 . 0 0 "[ . 1 . 2]" 1
372 1 23 LYS H 1 52 VAL HB . . 5.380 3.918 3.631 4.086 . 0 0 "[ . 1 . 2]" 1
373 1 23 LYS H 1 52 VAL H . . 2.650 2.605 2.457 2.665 0.015 5 0 "[ . 1 . 2]" 1
374 1 24 MET HA 1 52 VAL H . . 4.360 4.105 4.010 4.191 . 0 0 "[ . 1 . 2]" 1
375 1 25 PHE QD 1 52 VAL HB . . 7.620 4.906 4.629 5.257 . 0 0 "[ . 1 . 2]" 1
376 1 25 PHE QE 1 52 VAL HB . . 6.870 4.780 4.261 5.359 . 0 0 "[ . 1 . 2]" 1
377 1 25 PHE QE 1 52 VAL MG1 . . 7.120 5.261 4.782 5.757 . 0 0 "[ . 1 . 2]" 1
378 1 51 TYR HA 1 52 VAL H . . 2.500 2.197 2.187 2.219 . 0 0 "[ . 1 . 2]" 1
379 1 52 VAL H 1 52 VAL HB . . 2.710 2.496 2.348 2.693 . 0 0 "[ . 1 . 2]" 1
380 1 52 VAL HA 1 52 VAL MG2 . . 3.740 2.269 2.102 2.474 . 0 0 "[ . 1 . 2]" 1
381 1 52 VAL H 1 52 VAL MG2 . . 4.370 2.985 2.627 3.241 . 0 0 "[ . 1 . 2]" 1
382 1 23 LYS H 1 53 CYS HA . . 4.060 3.861 3.658 4.030 . 0 0 "[ . 1 . 2]" 1
383 1 52 VAL HA 1 53 CYS H . . 2.500 2.211 2.185 2.242 . 0 0 "[ . 1 . 2]" 1
384 1 52 VAL HB 1 53 CYS H . . 4.750 4.321 4.173 4.465 . 0 0 "[ . 1 . 2]" 1
385 1 52 VAL MG1 1 53 CYS H . . 4.280 2.581 2.243 2.915 . 0 0 "[ . 1 . 2]" 1
386 1 52 VAL MG2 1 53 CYS H . . 6.260 3.930 3.776 4.193 . 0 0 "[ . 1 . 2]" 1
387 1 53 CYS HA 1 53 CYS QB . . 2.500 2.221 2.151 2.396 . 0 0 "[ . 1 . 2]" 1
388 1 53 CYS H 1 53 CYS HA . . 2.860 2.927 2.924 2.931 0.071 17 0 "[ . 1 . 2]" 1
389 1 53 CYS H 1 53 CYS QB . . 2.830 2.710 2.436 2.818 . 0 0 "[ . 1 . 2]" 1
390 1 21 CYS H 1 54 CYS H . . 3.130 2.899 2.612 3.123 . 0 0 "[ . 1 . 2]" 1
391 1 53 CYS HA 1 54 CYS H . . 2.500 2.415 2.314 2.485 . 0 0 "[ . 1 . 2]" 1
392 1 54 CYS HA 1 54 CYS HB3 . . 2.500 2.256 2.244 2.271 . 0 0 "[ . 1 . 2]" 1
393 1 54 CYS HA 1 54 CYS HB2 . . 2.650 2.640 2.611 2.663 0.013 13 0 "[ . 1 . 2]" 1
394 1 21 CYS H 1 55 ASN HA . . 3.700 3.510 3.210 3.712 0.012 20 0 "[ . 1 . 2]" 1
395 1 54 CYS HA 1 55 ASN H . . 2.500 2.430 2.412 2.461 . 0 0 "[ . 1 . 2]" 1
396 1 54 CYS HB3 1 55 ASN H . . 3.610 3.588 3.532 3.646 0.036 16 0 "[ . 1 . 2]" 1
397 1 54 CYS HB2 1 55 ASN H . . 2.710 2.685 2.594 2.730 0.020 14 0 "[ . 1 . 2]" 1
398 1 55 ASN HA 1 55 ASN HB3 . . 2.500 2.471 2.465 2.495 . 0 0 "[ . 1 . 2]" 1
399 1 55 ASN HA 1 55 ASN HB2 . . 2.500 2.515 2.491 2.522 0.022 5 0 "[ . 1 . 2]" 1
400 1 55 ASN HB3 1 55 ASN HD21 . . 3.640 2.837 2.244 3.297 . 0 0 "[ . 1 . 2]" 1
401 1 55 ASN HB2 1 55 ASN HD21 . . 3.220 2.338 2.101 2.878 . 0 0 "[ . 1 . 2]" 1
402 1 55 ASN H 1 55 ASN HB3 . . 3.130 3.074 2.980 3.158 0.028 16 0 "[ . 1 . 2]" 1
403 1 55 ASN H 1 55 ASN HB2 . . 3.700 3.728 3.690 3.800 0.100 9 0 "[ . 1 . 2]" 1
404 1 1 LEU MD1 1 56 THR MG . . 4.560 4.325 3.882 4.567 0.007 14 0 "[ . 1 . 2]" 1
405 1 55 ASN HA 1 56 THR H . . 2.950 2.914 2.822 2.976 0.026 6 0 "[ . 1 . 2]" 1
406 1 55 ASN H 1 56 THR H . . 2.800 2.684 2.485 2.816 0.016 4 0 "[ . 1 . 2]" 1
407 1 55 ASN H 1 56 THR MG . . 5.510 3.410 3.161 3.625 . 0 0 "[ . 1 . 2]" 1
408 1 56 THR H 1 56 THR HB . . 3.460 3.554 3.526 3.599 0.139 17 0 "[ . 1 . 2]" 1
409 1 56 THR HA 1 56 THR MG . . 3.530 2.213 2.123 2.313 . 0 0 "[ . 1 . 2]" 1
410 1 56 THR H 1 56 THR MG . . 4.370 3.206 3.041 3.348 . 0 0 "[ . 1 . 2]" 1
411 1 1 LEU MD1 1 57 ASP H . . 4.760 4.066 3.439 5.226 0.466 9 0 "[ . 1 . 2]" 1
412 1 56 THR HA 1 57 ASP H . . 2.500 2.487 2.453 2.532 0.032 9 0 "[ . 1 . 2]" 1
413 1 56 THR HB 1 57 ASP H . . 2.560 2.522 2.398 2.593 0.033 17 0 "[ . 1 . 2]" 1
414 1 56 THR H 1 57 ASP H . . 4.420 4.487 4.452 4.515 0.095 14 0 "[ . 1 . 2]" 1
415 1 56 THR MG 1 57 ASP H . . 5.030 3.444 3.370 3.513 . 0 0 "[ . 1 . 2]" 1
416 1 57 ASP HA 1 57 ASP HB2 . . 2.830 2.553 2.302 3.007 0.177 9 0 "[ . 1 . 2]" 1
417 1 57 ASP H 1 57 ASP HA . . 2.890 2.837 2.778 2.867 . 0 0 "[ . 1 . 2]" 1
418 1 57 ASP H 1 57 ASP HB2 . . 3.400 3.018 2.044 3.547 0.147 4 0 "[ . 1 . 2]" 1
419 1 57 ASP H 1 57 ASP HB3 . . 2.560 2.647 2.201 3.434 0.874 9 7 "[ ** .* +1* - * 2]" 1
420 1 1 LEU MD1 1 58 ARG H . . 6.200 5.580 5.010 6.487 0.287 9 0 "[ . 1 . 2]" 1
421 1 2 LYS QB 1 58 ARG H . . 6.320 3.594 3.111 3.767 . 0 0 "[ . 1 . 2]" 1
422 1 3 CYS HA 1 58 ARG H . . 3.040 2.886 2.430 3.067 0.027 10 0 "[ . 1 . 2]" 1
423 1 4 ASN H 1 58 ARG HA . . 3.160 2.563 2.000 2.945 . 0 0 "[ . 1 . 2]" 1
424 1 4 ASN HD22 1 58 ARG HG2 . . 2.950 2.999 2.970 3.024 0.074 9 0 "[ . 1 . 2]" 1
425 1 11 TYR QD 1 58 ARG HD2 . . 5.540 3.908 3.301 4.431 . 0 0 "[ . 1 . 2]" 1
426 1 57 ASP HA 1 58 ARG H . . 2.500 2.338 2.278 2.396 . 0 0 "[ . 1 . 2]" 1
427 1 57 ASP HB2 1 58 ARG H . . 3.520 3.582 3.068 4.382 0.862 18 7 "[ -* .* *1* * + 2]" 1
428 1 57 ASP H 1 58 ARG H . . 5.380 4.607 4.576 4.634 . 0 0 "[ . 1 . 2]" 1
429 1 58 ARG HA 1 58 ARG HB2 . . 3.130 2.978 2.935 2.999 . 0 0 "[ . 1 . 2]" 1
430 1 58 ARG HB2 1 58 ARG HD2 . . 3.490 3.472 3.444 3.511 0.021 14 0 "[ . 1 . 2]" 1
431 1 58 ARG HA 1 58 ARG HE . . 5.500 4.907 4.836 4.938 . 0 0 "[ . 1 . 2]" 1
432 1 58 ARG HB2 1 58 ARG HE . . 3.160 3.062 2.814 3.170 0.010 5 0 "[ . 1 . 2]" 1
433 1 58 ARG HB3 1 58 ARG HE . . 4.720 2.994 2.824 3.077 . 0 0 "[ . 1 . 2]" 1
434 1 58 ARG HA 1 58 ARG HG3 . . 2.860 2.051 2.005 2.083 . 0 0 "[ . 1 . 2]" 1
435 1 58 ARG HA 1 58 ARG HG2 . . 3.040 3.087 3.065 3.128 0.088 9 0 "[ . 1 . 2]" 1
436 1 58 ARG HE 1 58 ARG HG2 . . 2.830 2.318 2.248 2.457 . 0 0 "[ . 1 . 2]" 1
437 1 58 ARG H 1 58 ARG HA . . 2.560 2.181 2.169 2.196 . 0 0 "[ . 1 . 2]" 1
438 1 58 ARG H 1 58 ARG HB2 . . 3.490 3.124 3.014 3.202 . 0 0 "[ . 1 . 2]" 1
439 1 58 ARG H 1 58 ARG HB3 . . 4.030 4.002 3.964 4.030 0.000 6 0 "[ . 1 . 2]" 1
440 1 58 ARG H 1 58 ARG HD3 . . 3.640 3.640 3.561 3.665 0.025 15 0 "[ . 1 . 2]" 1
441 1 58 ARG H 1 58 ARG HG3 . . 5.500 3.080 2.970 3.253 . 0 0 "[ . 1 . 2]" 1
442 1 58 ARG HA 1 59 CYS H . . 3.370 2.893 2.677 3.040 . 0 0 "[ . 1 . 2]" 1
443 1 58 ARG H 1 59 CYS H . . 3.040 2.931 2.812 3.088 0.048 20 0 "[ . 1 . 2]" 1
444 1 59 CYS HA 1 59 CYS HB2 . . 2.500 2.369 2.278 2.470 . 0 0 "[ . 1 . 2]" 1
445 1 59 CYS HA 1 59 CYS HB3 . . 2.500 2.479 2.373 2.594 0.094 13 0 "[ . 1 . 2]" 1
446 1 59 CYS H 1 59 CYS HA . . 2.920 2.794 2.704 2.909 . 0 0 "[ . 1 . 2]" 1
447 1 59 CYS H 1 59 CYS HB2 . . 3.550 3.557 3.499 3.656 0.106 5 0 "[ . 1 . 2]" 1
448 1 59 CYS H 1 59 CYS HB3 . . 2.800 2.462 2.238 2.880 0.080 4 0 "[ . 1 . 2]" 1
449 1 3 CYS HB3 1 60 ASN HD22 . . 4.030 2.522 2.100 3.043 . 0 0 "[ . 1 . 2]" 1
450 1 4 ASN HB2 1 60 ASN HD22 . . 5.080 4.521 4.281 4.741 . 0 0 "[ . 1 . 2]" 1
451 1 4 ASN HB3 1 60 ASN HD22 . . 3.970 3.780 3.598 3.991 0.021 5 0 "[ . 1 . 2]" 1
452 1 4 ASN H 1 60 ASN HD22 . . 3.310 3.144 2.594 3.328 0.018 18 0 "[ . 1 . 2]" 1
453 1 58 ARG HA 1 60 ASN H . . 3.850 3.747 3.607 3.856 0.006 15 0 "[ . 1 . 2]" 1
454 1 59 CYS HA 1 60 ASN H . . 4.270 3.626 3.596 3.633 . 0 0 "[ . 1 . 2]" 1
455 1 59 CYS H 1 60 ASN H . . 2.950 2.611 2.144 2.888 . 0 0 "[ . 1 . 2]" 1
456 1 60 ASN HA 1 60 ASN HB3 . . 2.680 2.536 2.487 2.572 . 0 0 "[ . 1 . 2]" 1
457 1 60 ASN HA 1 60 ASN HB2 . . 2.710 2.453 2.421 2.498 . 0 0 "[ . 1 . 2]" 1
458 1 60 ASN HA 1 60 ASN HD21 . . 3.970 3.754 3.695 3.857 . 0 0 "[ . 1 . 2]" 1
459 1 60 ASN HB2 1 60 ASN HD21 . . 2.800 2.366 2.270 2.383 . 0 0 "[ . 1 . 2]" 1
460 1 60 ASN H 1 60 ASN HA . . 3.010 2.902 2.890 2.915 . 0 0 "[ . 1 . 2]" 1
461 1 60 ASN H 1 60 ASN HB3 . . 3.010 2.769 2.635 2.968 . 0 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 73
_Distance_constraint_stats_list.Viol_count 1386
_Distance_constraint_stats_list.Viol_total 11162.439
_Distance_constraint_stats_list.Viol_max 0.859
_Distance_constraint_stats_list.Viol_rms 0.2249
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3823
_Distance_constraint_stats_list.Viol_average_violations_only 0.4027
_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 1 LEU 28.413 0.759 10 17 "[******** +*-*** * **]"
1 2 LYS 29.073 0.642 10 15 "[*** -****+***** *2]"
1 3 CYS 65.934 0.784 17 20 [****************+-**]
1 4 ASN 16.095 0.818 14 20 [*************+*****-]
1 5 LYS 9.575 0.441 11 0 "[ . 1 . 2]"
1 7 ILE 39.106 0.859 4 20 [***+****-***********]
1 10 ALA 48.682 0.859 4 20 [***+****-***********]
1 12 LYS 65.934 0.784 17 20 [****************+-**]
1 14 CYS 28.413 0.759 10 17 "[******** +*-*** * **]"
1 15 PRO 18.805 0.504 9 2 "[ . +1 . - 2]"
1 18 LYS 18.805 0.504 9 2 "[ . +1 . - 2]"
1 20 LEU 34.307 0.832 11 20 [**-*******+*********]
1 21 CYS 47.614 0.779 5 18 "[-***+*********** * *]"
1 22 TYR 50.328 0.782 11 20 [**********+***-*****]
1 23 LYS 59.447 0.702 3 20 [-*+*****************]
1 24 MET 56.463 0.809 6 20 [*-***+**************]
1 25 PHE 32.889 0.628 20 6 "[ **. *-* . +]"
1 26 MET 3.686 0.252 10 0 "[ . 1 . 2]"
1 27 VAL 22.601 0.755 18 13 "[* **.** ***- .* +**]"
1 29 ASN 23.997 0.576 11 8 "[ . **+ **** -2]"
1 32 VAL 20.311 0.576 11 8 "[ . **+ **** -2]"
1 34 VAL 18.641 0.809 6 9 "[ ****+ ** . ** 2]"
1 35 LYS 37.822 0.673 6 20 [*-***+**************]
1 37 GLY 50.328 0.782 11 20 [**********+***-*****]
1 39 ILE 34.307 0.832 11 20 [**-*******+*********]
1 46 SER 23.474 0.743 13 15 "[** **-*** *+*.****2]"
1 48 LEU 22.601 0.755 18 13 "[* **.** ***- .* +**]"
1 49 VAL 23.474 0.743 13 15 "[** **-*** *+*.****2]"
1 50 LYS 32.889 0.628 20 6 "[ **. *-* . +]"
1 52 VAL 59.447 0.702 3 20 [-*+*****************]
1 54 CYS 47.614 0.779 5 18 "[-***+*********** * *]"
1 58 ARG 29.073 0.642 10 15 "[*** -****+***** *2]"
1 60 ASN 16.095 0.818 14 20 [*************+*****-]
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 CYS H 1 12 LYS O . . 1.700 2.199 2.142 2.210 0.510 2 15 "[*+****** * ** .* -**]" 2
2 1 3 CYS H 1 12 LYS C . . 2.600 3.315 3.226 3.367 0.767 7 20 [******+********-****] 2
3 1 3 CYS N 1 12 LYS O . . 2.600 3.194 3.114 3.205 0.605 6 20 [*****+**********-***] 2
4 1 4 ASN H 1 60 ASN C . . 2.600 3.405 3.372 3.418 0.818 14 20 [*************+*****-] 2
5 1 5 LYS H 1 10 ALA O . . 1.700 1.793 1.726 1.855 0.155 11 0 "[ . 1 . 2]" 2
6 1 5 LYS H 1 10 ALA C . . 2.600 2.980 2.812 3.041 0.441 11 0 "[ . 1 . 2]" 2
7 1 5 LYS N 1 10 ALA O . . 2.600 2.600 2.586 2.694 0.094 11 0 "[ . 1 . 2]" 2
8 1 7 ILE O 1 10 ALA H . . 1.700 2.235 2.213 2.251 0.551 14 20 [********-****+******] 2
9 1 7 ILE C 1 10 ALA H . . 2.600 3.429 3.394 3.459 0.859 4 20 [***+************-***] 2
10 1 7 ILE O 1 10 ALA N . . 2.600 3.191 3.170 3.206 0.606 14 20 [********-****+******] 2
11 1 3 CYS O 1 12 LYS H . . 1.700 2.073 1.897 2.172 0.472 17 0 "[ . 1 . 2]" 2
12 1 3 CYS C 1 12 LYS H . . 2.600 3.280 3.122 3.384 0.784 17 20 [***********-****+***] 2
13 1 3 CYS O 1 12 LYS N . . 2.600 3.036 2.867 3.129 0.529 7 4 "[ - . + * . * 2]" 2
14 1 1 LEU O 1 14 CYS H . . 1.700 2.064 1.720 2.201 0.501 12 1 "[ . 1 + . 2]" 2
15 1 1 LEU C 1 14 CYS H . . 2.600 3.225 2.796 3.359 0.759 10 17 "[******** +-**** * **]" 2
16 1 1 LEU O 1 14 CYS N . . 2.600 3.032 2.595 3.194 0.594 12 11 "[ ***** * +**. *-]" 2
17 1 15 PRO O 1 18 LYS H . . 1.700 2.088 1.954 2.204 0.504 9 2 "[ . +1 . - 2]" 2
18 1 15 PRO C 1 18 LYS H . . 2.600 2.831 2.740 2.934 0.334 11 0 "[ . 1 . 2]" 2
19 1 15 PRO O 1 18 LYS N . . 2.600 2.921 2.793 3.095 0.495 9 0 "[ . 1 . 2]" 2
20 1 20 LEU H 1 39 ILE O . . 1.700 2.208 2.202 2.213 0.513 10 20 [**-******+**********] 2
21 1 20 LEU H 1 39 ILE C . . 2.600 3.327 3.236 3.432 0.832 11 20 [**********+****-****] 2
22 1 20 LEU N 1 39 ILE O . . 2.600 2.987 2.866 3.103 0.503 11 1 "[ . 1+ . 2]" 2
23 1 21 CYS H 1 54 CYS O . . 1.700 2.062 1.779 2.203 0.503 11 1 "[ . 1+ . 2]" 2
24 1 21 CYS H 1 54 CYS C . . 2.600 3.262 2.986 3.379 0.779 5 18 "[****+*******-*** * *]" 2
25 1 21 CYS N 1 54 CYS O . . 2.600 3.011 2.683 3.165 0.565 5 6 "[- *+ 1 * * *]" 2
26 1 22 TYR H 1 37 GLY O . . 1.700 1.806 1.694 2.027 0.327 9 0 "[ . 1 . 2]" 2
27 1 22 TYR H 1 37 GLY C . . 2.600 3.003 2.868 3.173 0.573 9 2 "[ . +1 .- 2]" 2
28 1 22 TYR N 1 37 GLY O . . 2.600 2.778 2.687 2.981 0.381 9 0 "[ . 1 . 2]" 2
29 1 23 LYS H 1 52 VAL O . . 1.700 2.168 2.007 2.206 0.506 8 10 "[-* *.**+ 1 * ** *2]" 2
30 1 23 LYS H 1 52 VAL C . . 2.600 3.197 3.071 3.284 0.684 6 19 "[*****+****** -******]" 2
31 1 23 LYS N 1 52 VAL O . . 2.600 2.864 2.752 2.932 0.332 12 0 "[ . 1 . 2]" 2
32 1 24 MET H 1 35 LYS O . . 1.700 1.690 1.673 1.701 0.001 10 0 "[ . 1 . 2]" 2
33 1 24 MET H 1 35 LYS C . . 2.600 2.751 2.658 2.895 0.295 14 0 "[ . 1 . 2]" 2
34 1 24 MET N 1 35 LYS O . . 2.600 2.667 2.632 2.685 0.085 1 0 "[ . 1 . 2]" 2
35 1 25 PHE H 1 50 LYS O . . 1.700 1.925 1.771 2.090 0.390 15 0 "[ . 1 . 2]" 2
36 1 25 PHE H 1 50 LYS C . . 2.600 3.014 2.860 3.190 0.590 10 5 "[ **. +-* . 2]" 2
37 1 25 PHE N 1 50 LYS O . . 2.600 2.888 2.744 3.047 0.447 10 0 "[ . 1 . 2]" 2
38 1 27 VAL H 1 48 LEU O . . 1.700 2.021 1.826 2.202 0.502 12 1 "[ . 1 + . 2]" 2
39 1 27 VAL H 1 48 LEU C . . 2.600 3.155 2.968 3.355 0.755 18 13 "[* **.** *-** .* +**]" 2
40 1 27 VAL N 1 48 LEU O . . 2.600 2.854 2.649 3.082 0.482 18 0 "[ . 1 . 2]" 2
41 1 29 ASN O 1 32 VAL H . . 1.700 2.121 2.004 2.203 0.503 9 3 "[ . +* . -2]" 2
42 1 29 ASN C 1 32 VAL H . . 2.600 2.716 2.599 2.877 0.277 11 0 "[ . 1 . 2]" 2
43 1 29 ASN O 1 32 VAL N . . 2.600 3.079 2.982 3.176 0.576 11 8 "[ . **+ ***- *2]" 2
44 1 24 MET O 1 34 VAL H . . 1.700 1.885 1.697 2.206 0.506 6 1 "[ .+ 1 . 2]" 2
45 1 24 MET C 1 34 VAL H . . 2.600 3.086 2.908 3.409 0.809 6 9 "[ ****+ -* . ** 2]" 2
46 1 24 MET O 1 34 VAL N . . 2.600 2.861 2.661 3.183 0.583 6 1 "[ .+ 1 . 2]" 2
47 1 24 MET O 1 35 LYS H . . 1.700 2.211 2.193 2.239 0.539 19 19 "[*-**** ***********+*]" 2
48 1 24 MET C 1 35 LYS H . . 2.600 3.229 3.190 3.273 0.673 6 20 [*****+-*************] 2
49 1 24 MET O 1 35 LYS N . . 2.600 3.133 3.069 3.203 0.603 5 15 "[ ***+* ** ***-****]" 2
50 1 22 TYR O 1 37 GLY H . . 1.700 2.217 2.209 2.226 0.526 11 20 [**********+***-*****] 2
51 1 22 TYR C 1 37 GLY H . . 2.600 3.308 3.255 3.382 0.782 11 20 [**********+*****-***] 2
52 1 22 TYR O 1 37 GLY N . . 2.600 3.203 3.188 3.216 0.616 14 20 [**********-**+******] 2
53 1 20 LEU O 1 39 ILE H . . 1.700 1.697 1.687 1.710 0.010 15 0 "[ . 1 . 2]" 2
54 1 20 LEU C 1 39 ILE H . . 2.600 2.668 2.610 2.870 0.270 11 0 "[ . 1 . 2]" 2
55 1 20 LEU O 1 39 ILE N . . 2.600 2.623 2.595 2.662 0.062 18 0 "[ . 1 . 2]" 2
56 1 46 SER H 1 49 VAL O . . 1.700 2.074 1.813 2.204 0.504 19 3 "[ . - 1 * . +2]" 2
57 1 46 SER H 1 49 VAL C . . 2.600 3.177 2.986 3.343 0.743 13 15 "[** -***** *+*.****2]" 2
58 1 46 SER N 1 49 VAL O . . 2.600 2.823 2.619 2.961 0.361 18 0 "[ . 1 . 2]" 2
59 1 25 PHE O 1 50 LYS H . . 1.700 1.904 1.699 2.098 0.398 20 0 "[ . 1 . 2]" 2
60 1 25 PHE C 1 50 LYS H . . 2.600 2.921 2.694 3.228 0.628 20 1 "[ . 1 . +]" 2
61 1 25 PHE O 1 50 LYS N . . 2.600 2.793 2.631 2.956 0.356 4 0 "[ . 1 . 2]" 2
62 1 23 LYS O 1 52 VAL H . . 1.700 2.176 2.084 2.202 0.502 17 6 "[ - . 1 ***. +* 2]" 2
63 1 23 LYS C 1 52 VAL H . . 2.600 3.249 3.172 3.302 0.702 3 20 [**+****-************] 2
64 1 23 LYS O 1 52 VAL N . . 2.600 3.120 3.022 3.174 0.574 3 16 "[* +*- * ******* ****]" 2
65 1 21 CYS O 1 54 CYS H . . 1.700 1.986 1.773 2.195 0.495 12 0 "[ . 1 . 2]" 2
66 1 21 CYS C 1 54 CYS H . . 2.600 2.994 2.708 3.307 0.707 12 4 "[ .- * 1*+ . 2]" 2
67 1 21 CYS O 1 54 CYS N . . 2.600 2.866 2.644 3.070 0.470 8 0 "[ . 1 . 2]" 2
68 1 2 LYS O 1 58 ARG H . . 1.700 2.173 2.009 2.205 0.505 9 12 "[ ** - **+****** 2]" 2
69 1 2 LYS C 1 58 ARG H . . 2.600 3.101 2.845 3.242 0.642 10 13 "[*** * *-+***** *2]" 2
70 1 2 LYS O 1 58 ARG N . . 2.600 3.080 2.856 3.167 0.567 3 12 "[**+ -* ***** ** 2]" 2
71 1 26 MET O 1 29 ASN H . . 1.700 1.739 1.691 1.952 0.252 10 0 "[ . 1 . 2]" 2
72 1 26 MET C 1 29 ASN H . . 2.600 2.682 2.625 2.766 0.166 16 0 "[ . 1 . 2]" 2
73 1 26 MET O 1 29 ASN N . . 2.600 2.660 2.598 2.810 0.210 10 0 "[ . 1 . 2]" 2
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