NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
391376 |
1p9z   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1p9z
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 464
_Distance_constraint_stats_list.Viol_count 353
_Distance_constraint_stats_list.Viol_total 65.927
_Distance_constraint_stats_list.Viol_max 0.052
_Distance_constraint_stats_list.Viol_rms 0.0023
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0003
_Distance_constraint_stats_list.Viol_average_violations_only 0.0089
_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 PCA 0.018 0.004 12 0 "[ . 1 . 2 ]"
1 2 THR 0.060 0.020 13 0 "[ . 1 . 2 ]"
1 3 CYS 0.039 0.020 13 0 "[ . 1 . 2 ]"
1 4 ALA 0.299 0.045 21 0 "[ . 1 . 2 ]"
1 5 SER 0.274 0.045 21 0 "[ . 1 . 2 ]"
1 6 ARG 0.054 0.009 6 0 "[ . 1 . 2 ]"
1 7 CYS 0.109 0.019 15 0 "[ . 1 . 2 ]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 ARG 0.036 0.009 15 0 "[ . 1 . 2 ]"
1 10 PRO 0.019 0.019 15 0 "[ . 1 . 2 ]"
1 11 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 12 ASN 0.061 0.014 17 0 "[ . 1 . 2 ]"
1 13 ALA 0.128 0.014 17 0 "[ . 1 . 2 ]"
1 14 GLY 0.015 0.005 13 0 "[ . 1 . 2 ]"
1 15 LEU 0.199 0.052 8 0 "[ . 1 . 2 ]"
1 16 CYS 0.023 0.007 16 0 "[ . 1 . 2 ]"
1 17 CYS 0.025 0.013 2 0 "[ . 1 . 2 ]"
1 18 SER 0.253 0.030 2 0 "[ . 1 . 2 ]"
1 19 ILE 0.813 0.028 1 0 "[ . 1 . 2 ]"
1 20 TYR 0.175 0.024 17 0 "[ . 1 . 2 ]"
1 21 GLY 0.030 0.006 20 0 "[ . 1 . 2 ]"
1 22 TYR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 23 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 24 GLY 0.061 0.009 14 0 "[ . 1 . 2 ]"
1 25 SER 0.275 0.027 21 0 "[ . 1 . 2 ]"
1 26 GLY 0.224 0.027 21 0 "[ . 1 . 2 ]"
1 27 ALA 0.023 0.006 2 0 "[ . 1 . 2 ]"
1 28 ALA 0.294 0.022 21 0 "[ . 1 . 2 ]"
1 29 TYR 0.384 0.022 21 0 "[ . 1 . 2 ]"
1 30 CYS 0.055 0.019 13 0 "[ . 1 . 2 ]"
1 31 GLY 0.017 0.006 2 0 "[ . 1 . 2 ]"
1 32 ALA 0.127 0.035 18 0 "[ . 1 . 2 ]"
1 33 GLY 0.101 0.035 18 0 "[ . 1 . 2 ]"
1 34 ASN 0.045 0.009 20 0 "[ . 1 . 2 ]"
1 35 CYS 0.071 0.011 12 0 "[ . 1 . 2 ]"
1 36 ARG 0.500 0.030 2 0 "[ . 1 . 2 ]"
1 37 CYS 0.025 0.013 2 0 "[ . 1 . 2 ]"
1 38 GLN 0.324 0.021 17 0 "[ . 1 . 2 ]"
1 39 CYS 0.435 0.034 6 0 "[ . 1 . 2 ]"
1 40 ARG 0.140 0.034 6 0 "[ . 1 . 2 ]"
1 41 GLY 0.029 0.008 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 1 PCA HA 1 2 THR H 3.500 . 3.500 3.345 2.469 3.504 0.004 12 0 "[ . 1 . 2 ]" 1
2 1 1 PCA HA 1 3 CYS H 5.000 . 5.000 4.472 3.756 4.815 . 0 0 "[ . 1 . 2 ]" 1
3 1 1 PCA HA 1 22 TYR QD 5.000 . 7.400 4.956 3.552 6.114 . 0 0 "[ . 1 . 2 ]" 1
4 1 1 PCA HA 1 22 TYR QE 3.500 . 5.900 4.383 3.259 5.521 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 THR H 1 3 CYS H 2.700 . 2.700 2.573 2.227 2.720 0.020 13 0 "[ . 1 . 2 ]" 1
6 1 2 THR HA 1 3 CYS H 3.500 . 3.500 2.777 2.634 2.952 . 0 0 "[ . 1 . 2 ]" 1
7 1 2 THR HB 1 5 SER H 5.000 . 5.000 4.030 3.315 5.003 0.003 8 0 "[ . 1 . 2 ]" 1
8 1 1 PCA HA 1 2 THR MG 5.000 . 6.000 4.220 2.995 4.736 . 0 0 "[ . 1 . 2 ]" 1
9 1 2 THR H 1 2 THR MG 3.500 . 4.500 3.082 2.282 3.601 . 0 0 "[ . 1 . 2 ]" 1
10 1 2 THR HA 1 2 THR MG 2.700 . 3.700 2.387 2.129 3.200 . 0 0 "[ . 1 . 2 ]" 1
11 1 2 THR MG 1 3 CYS H 5.000 . 6.000 4.315 3.628 4.432 . 0 0 "[ . 1 . 2 ]" 1
12 1 2 THR MG 1 5 SER H 5.000 . 6.000 4.696 4.217 4.957 . 0 0 "[ . 1 . 2 ]" 1
13 1 3 CYS HA 1 4 ALA H 5.000 . 5.000 3.505 3.249 3.570 . 0 0 "[ . 1 . 2 ]" 1
14 1 3 CYS HA 1 5 SER H 5.000 . 5.000 4.159 3.585 4.504 . 0 0 "[ . 1 . 2 ]" 1
15 1 3 CYS HA 1 6 ARG H 5.000 . 5.000 3.428 3.239 3.654 . 0 0 "[ . 1 . 2 ]" 1
16 1 2 THR H 1 3 CYS QB 5.000 . 6.000 4.061 3.673 4.964 . 0 0 "[ . 1 . 2 ]" 1
17 1 3 CYS H 1 3 CYS QB 2.700 . 3.700 2.404 2.202 2.713 . 0 0 "[ . 1 . 2 ]" 1
18 1 3 CYS QB 1 4 ALA H 5.000 . 6.000 2.910 2.241 3.909 . 0 0 "[ . 1 . 2 ]" 1
19 1 3 CYS H 1 4 ALA H 3.500 . 3.500 2.599 2.204 2.986 . 0 0 "[ . 1 . 2 ]" 1
20 1 4 ALA HA 1 5 SER H 3.500 . 3.500 3.507 3.447 3.545 0.045 21 0 "[ . 1 . 2 ]" 1
21 1 4 ALA HA 1 6 ARG H 5.000 . 5.000 3.944 3.679 4.131 . 0 0 "[ . 1 . 2 ]" 1
22 1 4 ALA HA 1 7 CYS H 5.000 . 5.000 3.845 3.407 4.090 . 0 0 "[ . 1 . 2 ]" 1
23 1 4 ALA HA 1 36 ARG HE 6.000 . 6.000 5.400 4.643 6.007 0.007 7 0 "[ . 1 . 2 ]" 1
24 1 4 ALA MB 1 5 SER H 3.500 . 4.500 2.691 2.327 2.949 . 0 0 "[ . 1 . 2 ]" 1
25 1 4 ALA MB 1 7 CYS H 6.000 . 7.000 4.686 4.484 4.813 . 0 0 "[ . 1 . 2 ]" 1
26 1 4 ALA MB 1 36 ARG QG 5.000 . 7.000 3.079 2.181 4.034 . 0 0 "[ . 1 . 2 ]" 1
27 1 4 ALA MB 1 36 ARG QD 5.000 . 7.000 3.258 1.794 4.693 0.006 7 0 "[ . 1 . 2 ]" 1
28 1 4 ALA MB 1 36 ARG HE 5.000 . 6.000 3.521 2.402 4.201 . 0 0 "[ . 1 . 2 ]" 1
29 1 3 CYS H 1 5 SER H 5.000 . 5.000 4.147 3.756 4.635 . 0 0 "[ . 1 . 2 ]" 1
30 1 4 ALA H 1 5 SER H 3.500 . 3.500 2.680 2.510 2.835 . 0 0 "[ . 1 . 2 ]" 1
31 1 5 SER H 1 6 ARG H 5.000 . 5.000 2.562 2.532 2.671 . 0 0 "[ . 1 . 2 ]" 1
32 1 5 SER HA 1 6 ARG H 3.500 . 3.500 3.452 3.393 3.481 . 0 0 "[ . 1 . 2 ]" 1
33 1 5 SER HA 1 7 CYS H 5.000 . 5.000 3.758 3.540 4.035 . 0 0 "[ . 1 . 2 ]" 1
34 1 2 THR HB 1 5 SER QB 5.000 . 6.000 3.071 2.133 4.521 . 0 0 "[ . 1 . 2 ]" 1
35 1 5 SER H 1 5 SER QB 2.700 . 3.700 2.327 2.092 2.826 . 0 0 "[ . 1 . 2 ]" 1
36 1 5 SER QB 1 6 ARG H 5.000 . 6.000 3.132 2.865 3.770 . 0 0 "[ . 1 . 2 ]" 1
37 1 6 ARG HA 1 7 CYS H 3.500 . 3.500 3.017 2.832 3.450 . 0 0 "[ . 1 . 2 ]" 1
38 1 3 CYS HA 1 6 ARG QB 5.000 . 6.000 3.067 2.182 3.516 . 0 0 "[ . 1 . 2 ]" 1
39 1 6 ARG H 1 6 ARG QB 2.700 . 3.700 2.334 2.090 2.713 . 0 0 "[ . 1 . 2 ]" 1
40 1 6 ARG QB 1 7 CYS H 5.000 . 6.000 3.678 3.025 3.839 . 0 0 "[ . 1 . 2 ]" 1
41 1 6 ARG QB 1 10 PRO HA 2.700 . 3.700 1.947 1.801 2.188 . 0 0 "[ . 1 . 2 ]" 1
42 1 6 ARG QB 1 10 PRO QB 3.500 . 5.500 2.064 1.857 2.722 . 0 0 "[ . 1 . 2 ]" 1
43 1 3 CYS HA 1 6 ARG QG 5.000 . 6.000 4.534 2.993 5.403 . 0 0 "[ . 1 . 2 ]" 1
44 1 5 SER H 1 6 ARG QG 6.000 . 7.000 5.190 4.151 6.187 . 0 0 "[ . 1 . 2 ]" 1
45 1 5 SER QB 1 6 ARG QG 5.000 . 7.000 3.855 2.598 4.985 . 0 0 "[ . 1 . 2 ]" 1
46 1 6 ARG H 1 6 ARG QG 3.500 . 4.500 3.416 2.661 4.028 . 0 0 "[ . 1 . 2 ]" 1
47 1 5 SER H 1 7 CYS H 6.000 . 6.000 4.285 4.052 4.628 . 0 0 "[ . 1 . 2 ]" 1
48 1 6 ARG H 1 7 CYS H 2.700 . 2.700 2.644 2.404 2.709 0.009 6 0 "[ . 1 . 2 ]" 1
49 1 7 CYS HA 1 8 PRO HA 3.500 . 3.500 2.268 1.924 2.436 . 0 0 "[ . 1 . 2 ]" 1
50 1 7 CYS HA 1 9 ARG H 2.700 . 2.700 2.467 1.939 2.709 0.009 15 0 "[ . 1 . 2 ]" 1
51 1 7 CYS HA 1 9 ARG HA 5.000 . 5.000 4.237 4.002 4.626 . 0 0 "[ . 1 . 2 ]" 1
52 1 7 CYS HA 1 10 PRO HA 5.000 . 5.000 4.502 4.094 5.019 0.019 15 0 "[ . 1 . 2 ]" 1
53 1 6 ARG H 1 7 CYS QB 5.000 . 6.000 4.231 3.866 4.512 . 0 0 "[ . 1 . 2 ]" 1
54 1 7 CYS H 1 7 CYS QB 2.700 . 3.700 2.185 2.050 2.327 . 0 0 "[ . 1 . 2 ]" 1
55 1 7 CYS QB 1 8 PRO HA 2.700 . 3.700 2.191 1.895 3.330 . 0 0 "[ . 1 . 2 ]" 1
56 1 7 CYS QB 1 37 CYS QB 5.000 . 7.000 3.522 1.842 4.066 . 0 0 "[ . 1 . 2 ]" 1
57 1 8 PRO HA 1 38 GLN H 5.000 . 5.000 4.219 3.487 4.766 . 0 0 "[ . 1 . 2 ]" 1
58 1 7 CYS HA 1 8 PRO QB 5.000 . 6.000 4.027 3.782 4.132 . 0 0 "[ . 1 . 2 ]" 1
59 1 8 PRO QB 1 9 ARG H 5.000 . 6.000 3.859 3.663 4.017 . 0 0 "[ . 1 . 2 ]" 1
60 1 8 PRO HA 1 8 PRO QG 3.500 . 4.500 3.519 3.380 3.539 . 0 0 "[ . 1 . 2 ]" 1
61 1 8 PRO QG 1 9 ARG H 5.000 . 6.000 3.647 3.215 4.278 . 0 0 "[ . 1 . 2 ]" 1
62 1 8 PRO QD 1 9 ARG H 3.500 . 4.500 2.758 2.441 3.326 . 0 0 "[ . 1 . 2 ]" 1
63 1 9 ARG HA 1 11 CYS H 5.000 . 5.000 3.769 3.377 4.340 . 0 0 "[ . 1 . 2 ]" 1
64 1 9 ARG H 1 9 ARG QB 3.500 . 4.500 2.668 2.392 3.185 . 0 0 "[ . 1 . 2 ]" 1
65 1 9 ARG QB 1 9 ARG HE 3.500 . 4.500 3.381 2.052 4.084 . 0 0 "[ . 1 . 2 ]" 1
66 1 9 ARG QB 1 11 CYS H 5.000 . 6.000 4.918 4.205 5.340 . 0 0 "[ . 1 . 2 ]" 1
67 1 9 ARG HA 1 9 ARG QG 3.500 . 4.500 2.465 2.006 3.351 . 0 0 "[ . 1 . 2 ]" 1
68 1 6 ARG HE 1 10 PRO HA 5.000 . 5.000 3.558 2.319 4.790 . 0 0 "[ . 1 . 2 ]" 1
69 1 9 ARG HA 1 10 PRO HA 5.000 . 5.000 4.661 4.621 4.705 . 0 0 "[ . 1 . 2 ]" 1
70 1 9 ARG H 1 10 PRO HA 5.000 . 5.000 4.496 4.349 4.664 . 0 0 "[ . 1 . 2 ]" 1
71 1 10 PRO HA 1 11 CYS H 5.000 . 5.000 3.554 3.505 3.576 . 0 0 "[ . 1 . 2 ]" 1
72 1 10 PRO HA 1 11 CYS HA 5.000 . 5.000 4.591 4.532 4.672 . 0 0 "[ . 1 . 2 ]" 1
73 1 3 CYS HA 1 10 PRO QG 5.000 . 6.000 3.771 2.259 5.193 . 0 0 "[ . 1 . 2 ]" 1
74 1 3 CYS QB 1 10 PRO QG 3.500 . 5.500 3.325 1.887 4.439 . 0 0 "[ . 1 . 2 ]" 1
75 1 7 CYS HA 1 10 PRO QG 3.500 . 4.500 3.160 2.355 3.707 . 0 0 "[ . 1 . 2 ]" 1
76 1 7 CYS H 1 10 PRO QG 5.000 . 6.000 4.486 3.103 5.122 . 0 0 "[ . 1 . 2 ]" 1
77 1 9 ARG HA 1 10 PRO QG 5.000 . 6.000 4.178 4.031 4.349 . 0 0 "[ . 1 . 2 ]" 1
78 1 10 PRO HA 1 10 PRO QG 3.500 . 4.500 3.453 3.043 3.527 . 0 0 "[ . 1 . 2 ]" 1
79 1 10 PRO QG 1 11 CYS H 3.500 . 4.500 2.270 1.971 3.451 . 0 0 "[ . 1 . 2 ]" 1
80 1 10 PRO QG 1 17 CYS H 5.000 . 6.000 4.353 3.792 5.161 . 0 0 "[ . 1 . 2 ]" 1
81 1 10 PRO QG 1 17 CYS QB 2.700 . 4.700 2.431 1.896 3.442 . 0 0 "[ . 1 . 2 ]" 1
82 1 3 CYS H 1 10 PRO QB 6.000 . 7.000 4.853 4.177 5.446 . 0 0 "[ . 1 . 2 ]" 1
83 1 3 CYS HA 1 10 PRO QB 2.700 . 3.700 2.550 1.841 3.406 . 0 0 "[ . 1 . 2 ]" 1
84 1 3 CYS QB 1 10 PRO QB 3.500 . 5.500 3.059 1.906 4.074 . 0 0 "[ . 1 . 2 ]" 1
85 1 6 ARG H 1 10 PRO QB 5.000 . 6.000 3.333 2.835 4.356 . 0 0 "[ . 1 . 2 ]" 1
86 1 10 PRO QB 1 11 CYS H 3.500 . 4.500 2.964 1.979 3.323 . 0 0 "[ . 1 . 2 ]" 1
87 1 10 PRO QB 1 11 CYS HA 5.000 . 6.000 4.139 3.875 4.458 . 0 0 "[ . 1 . 2 ]" 1
88 1 7 CYS H 1 10 PRO QD 5.000 . 6.000 4.491 3.983 4.781 . 0 0 "[ . 1 . 2 ]" 1
89 1 7 CYS HA 1 10 PRO QD 3.500 . 4.500 2.085 1.903 2.472 . 0 0 "[ . 1 . 2 ]" 1
90 1 8 PRO HA 1 10 PRO QD 5.000 . 6.000 3.041 2.718 3.487 . 0 0 "[ . 1 . 2 ]" 1
91 1 9 ARG H 1 10 PRO QD 3.500 . 4.500 2.786 2.231 3.122 . 0 0 "[ . 1 . 2 ]" 1
92 1 9 ARG HA 1 10 PRO QD 2.700 . 3.700 2.286 2.126 2.471 . 0 0 "[ . 1 . 2 ]" 1
93 1 10 PRO QD 1 11 CYS H 2.700 . 3.700 2.257 2.136 2.499 . 0 0 "[ . 1 . 2 ]" 1
94 1 11 CYS HA 1 12 ASN H 2.700 . 2.700 2.508 2.314 2.628 . 0 0 "[ . 1 . 2 ]" 1
95 1 11 CYS H 1 11 CYS QB 2.700 . 3.700 2.458 2.128 2.713 . 0 0 "[ . 1 . 2 ]" 1
96 1 11 CYS QB 1 12 ASN H 3.500 . 4.500 2.300 1.985 2.932 . 0 0 "[ . 1 . 2 ]" 1
97 1 11 CYS QB 1 15 LEU H 5.000 . 6.000 4.203 3.954 4.492 . 0 0 "[ . 1 . 2 ]" 1
98 1 11 CYS QB 1 16 CYS H 5.000 . 6.000 4.678 4.017 5.305 . 0 0 "[ . 1 . 2 ]" 1
99 1 11 CYS QB 1 24 GLY H 5.000 . 6.000 4.658 4.013 5.211 . 0 0 "[ . 1 . 2 ]" 1
100 1 11 CYS QB 1 38 GLN QE 5.000 . 7.000 3.520 2.056 5.307 . 0 0 "[ . 1 . 2 ]" 1
101 1 11 CYS HA 1 12 ASN HA 5.000 . 5.000 4.313 4.294 4.361 . 0 0 "[ . 1 . 2 ]" 1
102 1 12 ASN HA 1 13 ALA H 2.700 . 2.700 2.685 2.626 2.714 0.014 17 0 "[ . 1 . 2 ]" 1
103 1 12 ASN HA 1 38 GLN QE 6.000 . 7.000 4.785 3.856 5.860 . 0 0 "[ . 1 . 2 ]" 1
104 1 12 ASN H 1 12 ASN QB 3.500 . 4.500 2.183 2.046 2.577 . 0 0 "[ . 1 . 2 ]" 1
105 1 12 ASN QB 1 13 ALA H 2.700 . 3.700 2.097 1.901 2.493 . 0 0 "[ . 1 . 2 ]" 1
106 1 12 ASN H 1 12 ASN QD 5.000 . 6.000 3.917 1.986 4.747 . 0 0 "[ . 1 . 2 ]" 1
107 1 12 ASN H 1 13 ALA H 5.000 . 5.000 4.491 4.417 4.548 . 0 0 "[ . 1 . 2 ]" 1
108 1 13 ALA H 1 14 GLY H 5.000 . 5.000 4.553 4.462 4.607 . 0 0 "[ . 1 . 2 ]" 1
109 1 13 ALA HA 1 14 GLY H 2.700 . 2.700 2.179 2.140 2.253 . 0 0 "[ . 1 . 2 ]" 1
110 1 13 ALA HA 1 15 LEU H 3.500 . 3.500 3.490 3.372 3.512 0.012 18 0 "[ . 1 . 2 ]" 1
111 1 13 ALA HA 1 38 GLN QE 5.000 . 6.000 3.466 2.370 4.579 . 0 0 "[ . 1 . 2 ]" 1
112 1 13 ALA MB 1 14 GLY H 3.500 . 4.500 3.018 2.763 3.225 . 0 0 "[ . 1 . 2 ]" 1
113 1 13 ALA MB 1 14 GLY QA 5.000 . 7.000 3.638 3.535 3.739 . 0 0 "[ . 1 . 2 ]" 1
114 1 14 GLY QA 1 15 LEU H 3.500 . 4.500 2.838 2.814 2.909 . 0 0 "[ . 1 . 2 ]" 1
115 1 12 ASN H 1 15 LEU H 6.000 . 6.000 4.959 4.318 5.485 . 0 0 "[ . 1 . 2 ]" 1
116 1 14 GLY H 1 15 LEU H 2.700 . 2.700 2.633 2.303 2.705 0.005 13 0 "[ . 1 . 2 ]" 1
117 1 15 LEU H 1 16 CYS H 5.000 . 5.000 4.499 4.364 4.579 . 0 0 "[ . 1 . 2 ]" 1
118 1 15 LEU HA 1 16 CYS H 2.700 . 2.700 2.341 2.141 2.589 . 0 0 "[ . 1 . 2 ]" 1
119 1 15 LEU HA 1 24 GLY H 5.000 . 5.000 4.136 3.721 4.484 . 0 0 "[ . 1 . 2 ]" 1
120 1 15 LEU HA 1 25 SER HA 3.500 . 3.500 3.363 3.015 3.506 0.006 13 0 "[ . 1 . 2 ]" 1
121 1 11 CYS HA 1 15 LEU QB 5.000 . 6.000 4.877 4.467 5.218 . 0 0 "[ . 1 . 2 ]" 1
122 1 11 CYS QB 1 15 LEU QB 2.700 . 4.700 2.565 2.148 3.438 . 0 0 "[ . 1 . 2 ]" 1
123 1 12 ASN H 1 15 LEU QB 5.000 . 6.000 3.753 2.963 4.492 . 0 0 "[ . 1 . 2 ]" 1
124 1 14 GLY H 1 15 LEU QB 6.000 . 7.000 4.900 4.586 5.199 . 0 0 "[ . 1 . 2 ]" 1
125 1 15 LEU H 1 15 LEU QB 2.700 . 3.700 2.540 2.238 3.225 . 0 0 "[ . 1 . 2 ]" 1
126 1 15 LEU QB 1 16 CYS H 2.700 . 3.700 2.583 2.041 3.262 . 0 0 "[ . 1 . 2 ]" 1
127 1 15 LEU QB 1 23 CYS HA 5.000 . 6.000 4.296 3.888 4.556 . 0 0 "[ . 1 . 2 ]" 1
128 1 15 LEU QB 1 23 CYS QB 3.500 . 5.500 3.134 2.390 4.130 . 0 0 "[ . 1 . 2 ]" 1
129 1 15 LEU QB 1 24 GLY H 3.500 . 4.500 2.676 2.250 3.542 . 0 0 "[ . 1 . 2 ]" 1
130 1 15 LEU QB 1 24 GLY QA 5.000 . 7.000 3.570 2.873 4.067 . 0 0 "[ . 1 . 2 ]" 1
131 1 15 LEU QB 1 25 SER H 6.000 . 7.000 5.223 4.452 5.790 . 0 0 "[ . 1 . 2 ]" 1
132 1 15 LEU QB 1 25 SER HA 5.000 . 6.000 4.594 4.091 4.942 . 0 0 "[ . 1 . 2 ]" 1
133 1 12 ASN QB 1 15 LEU HG 5.000 . 6.000 5.185 3.097 5.402 . 0 0 "[ . 1 . 2 ]" 1
134 1 15 LEU H 1 15 LEU HG 3.500 . 3.500 3.272 1.982 3.503 0.003 16 0 "[ . 1 . 2 ]" 1
135 1 15 LEU HA 1 15 LEU HG 3.500 . 3.500 2.526 2.243 3.552 0.052 8 0 "[ . 1 . 2 ]" 1
136 1 15 LEU HG 1 16 CYS H 5.000 . 5.000 4.364 3.911 4.893 . 0 0 "[ . 1 . 2 ]" 1
137 1 15 LEU HG 1 24 GLY H 5.000 . 5.000 4.950 4.643 5.009 0.009 14 0 "[ . 1 . 2 ]" 1
138 1 11 CYS HA 1 15 LEU QD 5.000 . 7.400 4.592 3.208 5.182 . 0 0 "[ . 1 . 2 ]" 1
139 1 11 CYS QB 1 15 LEU QD 5.000 . 8.400 2.994 1.955 4.402 . 0 0 "[ . 1 . 2 ]" 1
140 1 12 ASN HA 1 15 LEU QD 5.000 . 7.400 4.472 4.109 4.926 . 0 0 "[ . 1 . 2 ]" 1
141 1 12 ASN QB 1 15 LEU QD 3.500 . 6.900 2.605 2.334 3.023 . 0 0 "[ . 1 . 2 ]" 1
142 1 12 ASN QD 1 15 LEU QD 5.000 . 8.400 4.304 3.557 4.916 . 0 0 "[ . 1 . 2 ]" 1
143 1 12 ASN H 1 15 LEU QD 5.000 . 7.400 3.075 2.125 3.559 . 0 0 "[ . 1 . 2 ]" 1
144 1 13 ALA H 1 15 LEU QD 5.000 . 7.400 4.117 3.910 4.733 . 0 0 "[ . 1 . 2 ]" 1
145 1 15 LEU HA 1 15 LEU QD 3.500 . 5.900 3.075 2.851 3.164 . 0 0 "[ . 1 . 2 ]" 1
146 1 15 LEU QD 1 16 CYS H 5.000 . 7.400 3.833 3.165 4.344 . 0 0 "[ . 1 . 2 ]" 1
147 1 15 LEU QD 1 23 CYS HA 5.000 . 7.400 4.631 3.809 5.100 . 0 0 "[ . 1 . 2 ]" 1
148 1 15 LEU QD 1 23 CYS QB 5.000 . 8.400 2.938 1.924 3.556 . 0 0 "[ . 1 . 2 ]" 1
149 1 15 LEU QD 1 24 GLY H 5.000 . 7.400 3.252 2.638 3.712 . 0 0 "[ . 1 . 2 ]" 1
150 1 15 LEU QD 1 24 GLY QA 3.500 . 6.900 2.689 1.969 3.468 . 0 0 "[ . 1 . 2 ]" 1
151 1 15 LEU QD 1 25 SER H 5.000 . 7.400 4.527 3.844 5.279 . 0 0 "[ . 1 . 2 ]" 1
152 1 15 LEU QD 1 25 SER HA 5.000 . 7.400 4.624 3.892 5.110 . 0 0 "[ . 1 . 2 ]" 1
153 1 15 LEU QD 1 25 SER QB 5.000 . 8.400 3.721 2.687 4.370 . 0 0 "[ . 1 . 2 ]" 1
154 1 16 CYS HA 1 17 CYS H 2.700 . 2.700 2.376 2.209 2.707 0.007 16 0 "[ . 1 . 2 ]" 1
155 1 16 CYS HA 1 24 GLY H 6.000 . 6.000 4.683 4.448 4.846 . 0 0 "[ . 1 . 2 ]" 1
156 1 16 CYS HA 1 37 CYS H 6.000 . 6.000 5.587 5.325 5.991 . 0 0 "[ . 1 . 2 ]" 1
157 1 16 CYS H 1 16 CYS QB 2.700 . 3.700 2.713 2.470 2.866 . 0 0 "[ . 1 . 2 ]" 1
158 1 16 CYS QB 1 17 CYS H 2.700 . 3.700 2.524 2.000 2.952 . 0 0 "[ . 1 . 2 ]" 1
159 1 16 CYS QB 1 24 GLY H 5.000 . 6.000 4.275 3.851 4.546 . 0 0 "[ . 1 . 2 ]" 1
160 1 16 CYS QB 1 29 TYR QB 5.000 . 7.000 3.132 2.365 3.817 . 0 0 "[ . 1 . 2 ]" 1
161 1 16 CYS QB 1 29 TYR QD 5.000 . 8.400 4.942 4.286 5.670 . 0 0 "[ . 1 . 2 ]" 1
162 1 16 CYS QB 1 30 CYS H 5.000 . 6.000 3.952 3.651 4.436 . 0 0 "[ . 1 . 2 ]" 1
163 1 16 CYS QB 1 30 CYS HA 2.700 . 3.700 2.588 2.334 2.832 . 0 0 "[ . 1 . 2 ]" 1
164 1 16 CYS QB 1 30 CYS QB 3.500 . 5.500 2.699 1.962 3.742 . 0 0 "[ . 1 . 2 ]" 1
165 1 16 CYS QB 1 35 CYS HA 5.000 . 6.000 4.310 3.931 4.810 . 0 0 "[ . 1 . 2 ]" 1
166 1 16 CYS QB 1 39 CYS HA 5.000 . 6.000 3.915 3.270 4.614 . 0 0 "[ . 1 . 2 ]" 1
167 1 16 CYS H 1 17 CYS H 5.000 . 5.000 4.450 4.335 4.562 . 0 0 "[ . 1 . 2 ]" 1
168 1 17 CYS H 1 18 SER H 5.000 . 5.000 4.388 4.240 4.513 . 0 0 "[ . 1 . 2 ]" 1
169 1 17 CYS H 1 36 ARG H 5.000 . 5.000 4.562 4.355 4.781 . 0 0 "[ . 1 . 2 ]" 1
170 1 17 CYS H 1 37 CYS H 3.500 . 3.500 3.364 3.114 3.513 0.013 2 0 "[ . 1 . 2 ]" 1
171 1 17 CYS HA 1 18 SER H 2.700 . 2.700 2.150 2.137 2.169 . 0 0 "[ . 1 . 2 ]" 1
172 1 17 CYS HA 1 22 TYR H 6.000 . 6.000 4.350 4.082 4.554 . 0 0 "[ . 1 . 2 ]" 1
173 1 17 CYS HA 1 23 CYS HA 2.700 . 2.700 2.245 1.974 2.624 . 0 0 "[ . 1 . 2 ]" 1
174 1 17 CYS HA 1 24 GLY H 5.000 . 5.000 4.008 3.622 4.276 . 0 0 "[ . 1 . 2 ]" 1
175 1 17 CYS HA 1 29 TYR QD 5.000 . 7.400 4.373 3.091 5.847 . 0 0 "[ . 1 . 2 ]" 1
176 1 17 CYS HA 1 37 CYS H 6.000 . 6.000 4.567 4.457 4.786 . 0 0 "[ . 1 . 2 ]" 1
177 1 10 PRO QB 1 17 CYS QB 5.000 . 7.000 3.832 3.022 5.093 . 0 0 "[ . 1 . 2 ]" 1
178 1 10 PRO QD 1 17 CYS QB 5.000 . 7.000 3.643 2.834 4.300 . 0 0 "[ . 1 . 2 ]" 1
179 1 11 CYS H 1 17 CYS QB 6.000 . 7.000 4.412 3.364 5.335 . 0 0 "[ . 1 . 2 ]" 1
180 1 16 CYS HA 1 17 CYS QB 6.000 . 7.000 4.063 3.994 4.250 . 0 0 "[ . 1 . 2 ]" 1
181 1 17 CYS H 1 17 CYS QB 2.700 . 3.700 2.321 2.100 2.529 . 0 0 "[ . 1 . 2 ]" 1
182 1 17 CYS QB 1 18 SER H 5.000 . 6.000 3.752 3.309 3.941 . 0 0 "[ . 1 . 2 ]" 1
183 1 17 CYS QB 1 36 ARG H 5.000 . 6.000 3.662 3.223 3.907 . 0 0 "[ . 1 . 2 ]" 1
184 1 17 CYS QB 1 37 CYS H 3.500 . 4.500 2.136 1.942 2.661 . 0 0 "[ . 1 . 2 ]" 1
185 1 18 SER H 1 36 ARG H 5.000 . 5.000 4.338 3.937 4.591 . 0 0 "[ . 1 . 2 ]" 1
186 1 18 SER HA 1 19 ILE H 2.700 . 2.700 2.200 2.179 2.232 . 0 0 "[ . 1 . 2 ]" 1
187 1 18 SER HA 1 20 TYR H 5.000 . 5.000 4.020 3.942 4.132 . 0 0 "[ . 1 . 2 ]" 1
188 1 18 SER HA 1 21 GLY H 6.000 . 6.000 4.678 4.583 4.864 . 0 0 "[ . 1 . 2 ]" 1
189 1 18 SER HA 1 22 TYR H 5.000 . 5.000 4.688 4.525 4.872 . 0 0 "[ . 1 . 2 ]" 1
190 1 18 SER HA 1 29 TYR QD 5.000 . 7.400 4.333 3.913 4.897 . 0 0 "[ . 1 . 2 ]" 1
191 1 18 SER HA 1 35 CYS H 6.000 . 6.000 4.588 3.984 4.911 . 0 0 "[ . 1 . 2 ]" 1
192 1 18 SER HA 1 36 ARG H 2.700 . 2.700 2.694 2.518 2.730 0.030 2 0 "[ . 1 . 2 ]" 1
193 1 18 SER HA 1 37 CYS H 5.000 . 5.000 4.708 4.406 4.941 . 0 0 "[ . 1 . 2 ]" 1
194 1 18 SER H 1 18 SER QB 2.700 . 3.700 2.351 2.072 2.866 . 0 0 "[ . 1 . 2 ]" 1
195 1 18 SER QB 1 19 ILE H 3.500 . 4.500 3.266 2.813 3.642 . 0 0 "[ . 1 . 2 ]" 1
196 1 18 SER QB 1 21 GLY H 6.000 . 7.000 3.610 3.020 4.159 . 0 0 "[ . 1 . 2 ]" 1
197 1 18 SER QB 1 22 TYR H 5.000 . 6.000 3.172 2.504 3.931 . 0 0 "[ . 1 . 2 ]" 1
198 1 18 SER QB 1 29 TYR HA 3.500 . 4.500 2.407 1.949 3.309 . 0 0 "[ . 1 . 2 ]" 1
199 1 18 SER QB 1 29 TYR QD 2.700 . 6.100 2.150 1.912 2.812 . 0 0 "[ . 1 . 2 ]" 1
200 1 18 SER QB 1 29 TYR QE 5.000 . 8.400 3.454 2.741 3.895 . 0 0 "[ . 1 . 2 ]" 1
201 1 18 SER H 1 19 ILE H 5.000 . 5.000 4.575 4.537 4.606 . 0 0 "[ . 1 . 2 ]" 1
202 1 19 ILE H 1 36 ARG H 3.500 . 3.500 2.879 2.736 3.075 . 0 0 "[ . 1 . 2 ]" 1
203 1 18 SER HA 1 19 ILE HA 5.000 . 5.000 4.306 4.291 4.319 . 0 0 "[ . 1 . 2 ]" 1
204 1 19 ILE H 1 19 ILE HA 2.700 . 2.700 2.721 2.710 2.728 0.028 1 0 "[ . 1 . 2 ]" 1
205 1 19 ILE HA 1 20 TYR H 3.500 . 3.500 3.501 3.476 3.524 0.024 17 0 "[ . 1 . 2 ]" 1
206 1 19 ILE HA 1 20 TYR QD 6.000 . 8.400 5.896 5.101 6.387 . 0 0 "[ . 1 . 2 ]" 1
207 1 19 ILE HA 1 21 GLY H 5.000 . 5.000 3.616 3.433 3.717 . 0 0 "[ . 1 . 2 ]" 1
208 1 19 ILE HA 1 36 ARG H 3.500 . 3.500 3.503 3.404 3.526 0.026 4 0 "[ . 1 . 2 ]" 1
209 1 19 ILE HA 1 36 ARG HA 5.000 . 5.000 3.536 2.922 4.287 . 0 0 "[ . 1 . 2 ]" 1
210 1 19 ILE HA 1 36 ARG HE 3.500 . 3.500 2.992 2.358 3.501 0.001 17 0 "[ . 1 . 2 ]" 1
211 1 19 ILE HA 1 37 CYS H 6.000 . 6.000 5.182 4.933 5.455 . 0 0 "[ . 1 . 2 ]" 1
212 1 19 ILE HA 1 19 ILE HB 2.700 . 2.700 2.496 2.457 2.546 . 0 0 "[ . 1 . 2 ]" 1
213 1 19 ILE HB 1 20 TYR H 5.000 . 5.000 3.760 3.614 3.929 . 0 0 "[ . 1 . 2 ]" 1
214 1 19 ILE HB 1 20 TYR QE 6.000 . 8.400 6.361 5.643 7.134 . 0 0 "[ . 1 . 2 ]" 1
215 1 19 ILE HB 1 21 GLY H 6.000 . 6.000 5.031 4.929 5.083 . 0 0 "[ . 1 . 2 ]" 1
216 1 18 SER HA 1 19 ILE QG 3.500 . 4.500 3.902 3.795 4.092 . 0 0 "[ . 1 . 2 ]" 1
217 1 18 SER QB 1 19 ILE QG 5.000 . 7.000 3.743 3.168 4.263 . 0 0 "[ . 1 . 2 ]" 1
218 1 19 ILE H 1 19 ILE QG 2.700 . 3.700 2.189 2.058 2.398 . 0 0 "[ . 1 . 2 ]" 1
219 1 19 ILE HA 1 19 ILE QG 3.500 . 4.500 3.317 3.288 3.348 . 0 0 "[ . 1 . 2 ]" 1
220 1 19 ILE QG 1 20 TYR H 3.500 . 4.500 2.006 1.940 2.259 . 0 0 "[ . 1 . 2 ]" 1
221 1 19 ILE QG 1 20 TYR QD 3.500 . 6.900 3.155 2.027 3.914 . 0 0 "[ . 1 . 2 ]" 1
222 1 19 ILE QG 1 20 TYR QE 5.000 . 8.400 4.440 3.222 5.441 . 0 0 "[ . 1 . 2 ]" 1
223 1 19 ILE QG 1 34 ASN HA 3.500 . 4.500 2.200 1.868 3.106 . 0 0 "[ . 1 . 2 ]" 1
224 1 19 ILE QG 1 34 ASN QB 5.000 . 7.000 3.549 2.888 4.421 . 0 0 "[ . 1 . 2 ]" 1
225 1 19 ILE QG 1 35 CYS HA 5.000 . 6.000 4.472 3.905 5.112 . 0 0 "[ . 1 . 2 ]" 1
226 1 18 SER HA 1 19 ILE MG 5.000 . 6.000 3.831 3.702 4.051 . 0 0 "[ . 1 . 2 ]" 1
227 1 19 ILE H 1 19 ILE MG 3.500 . 4.500 2.196 2.022 2.439 . 0 0 "[ . 1 . 2 ]" 1
228 1 19 ILE HA 1 19 ILE MG 2.700 . 3.700 2.286 2.111 2.366 . 0 0 "[ . 1 . 2 ]" 1
229 1 19 ILE MG 1 20 TYR H 5.000 . 6.000 4.035 3.976 4.114 . 0 0 "[ . 1 . 2 ]" 1
230 1 19 ILE MG 1 34 ASN HA 5.000 . 6.000 2.826 2.113 3.678 . 0 0 "[ . 1 . 2 ]" 1
231 1 19 ILE MG 1 35 CYS H 5.000 . 6.000 2.866 2.129 4.023 . 0 0 "[ . 1 . 2 ]" 1
232 1 19 ILE MG 1 35 CYS HA 5.000 . 6.000 3.394 2.971 3.742 . 0 0 "[ . 1 . 2 ]" 1
233 1 19 ILE MG 1 36 ARG H 5.000 . 6.000 2.983 2.643 3.310 . 0 0 "[ . 1 . 2 ]" 1
234 1 19 ILE MG 1 36 ARG HA 3.500 . 4.500 2.572 2.069 2.909 . 0 0 "[ . 1 . 2 ]" 1
235 1 19 ILE MG 1 36 ARG QB 5.000 . 7.000 2.743 1.855 3.263 . 0 0 "[ . 1 . 2 ]" 1
236 1 19 ILE MG 1 36 ARG QD 5.000 . 7.000 2.892 1.928 4.393 . 0 0 "[ . 1 . 2 ]" 1
237 1 19 ILE MG 1 36 ARG HE 5.000 . 6.000 4.072 2.446 4.758 . 0 0 "[ . 1 . 2 ]" 1
238 1 19 ILE MG 1 37 CYS H 6.000 . 7.000 4.821 4.564 5.145 . 0 0 "[ . 1 . 2 ]" 1
239 1 19 ILE H 1 19 ILE MD 5.000 . 6.000 3.813 3.649 3.985 . 0 0 "[ . 1 . 2 ]" 1
240 1 19 ILE HB 1 19 ILE MD 3.500 . 4.500 2.175 2.039 2.406 . 0 0 "[ . 1 . 2 ]" 1
241 1 19 ILE MD 1 20 TYR H 5.000 . 6.000 3.158 2.223 3.792 . 0 0 "[ . 1 . 2 ]" 1
242 1 19 ILE MD 1 20 TYR QD 5.000 . 8.400 3.015 1.933 4.085 . 0 0 "[ . 1 . 2 ]" 1
243 1 19 ILE MD 1 20 TYR QE 5.000 . 8.400 3.490 2.384 5.007 . 0 0 "[ . 1 . 2 ]" 1
244 1 19 ILE MD 1 34 ASN HA 5.000 . 6.000 3.218 2.218 3.876 . 0 0 "[ . 1 . 2 ]" 1
245 1 19 ILE H 1 20 TYR H 3.500 . 3.500 2.873 2.845 2.900 . 0 0 "[ . 1 . 2 ]" 1
246 1 20 TYR H 1 21 GLY H 2.700 . 2.700 2.682 2.633 2.706 0.006 20 0 "[ . 1 . 2 ]" 1
247 1 20 TYR HA 1 20 TYR QD 2.700 . 5.100 2.621 2.062 3.055 . 0 0 "[ . 1 . 2 ]" 1
248 1 20 TYR HA 1 20 TYR QE 5.000 . 7.400 4.368 4.166 4.617 . 0 0 "[ . 1 . 2 ]" 1
249 1 20 TYR HA 1 21 GLY H 3.500 . 3.500 3.409 3.183 3.450 . 0 0 "[ . 1 . 2 ]" 1
250 1 20 TYR HA 1 22 TYR QD 5.000 . 7.400 5.163 4.420 5.866 . 0 0 "[ . 1 . 2 ]" 1
251 1 20 TYR H 1 20 TYR QB 3.500 . 4.500 2.171 2.051 2.470 . 0 0 "[ . 1 . 2 ]" 1
252 1 20 TYR QB 1 20 TYR QD 2.700 . 6.100 2.149 2.135 2.195 . 0 0 "[ . 1 . 2 ]" 1
253 1 20 TYR QB 1 21 GLY H 5.000 . 6.000 3.127 2.981 3.569 . 0 0 "[ . 1 . 2 ]" 1
254 1 20 TYR QB 1 22 TYR H 5.000 . 6.000 3.783 3.660 3.937 . 0 0 "[ . 1 . 2 ]" 1
255 1 20 TYR QB 1 22 TYR QD 3.500 . 6.900 2.927 1.994 3.554 . 0 0 "[ . 1 . 2 ]" 1
256 1 20 TYR QB 1 22 TYR QE 5.000 . 8.400 4.294 2.466 5.304 . 0 0 "[ . 1 . 2 ]" 1
257 1 19 ILE H 1 20 TYR QD 6.000 . 8.400 5.035 3.865 6.004 . 0 0 "[ . 1 . 2 ]" 1
258 1 20 TYR H 1 20 TYR QD 5.000 . 7.400 3.034 2.100 3.910 . 0 0 "[ . 1 . 2 ]" 1
259 1 18 SER H 1 21 GLY H 5.000 . 5.000 4.288 4.100 4.514 . 0 0 "[ . 1 . 2 ]" 1
260 1 19 ILE H 1 21 GLY H 6.000 . 6.000 4.238 4.171 4.327 . 0 0 "[ . 1 . 2 ]" 1
261 1 2 THR H 1 21 GLY QA 5.000 . 6.000 4.905 3.654 5.401 . 0 0 "[ . 1 . 2 ]" 1
262 1 3 CYS H 1 21 GLY QA 3.500 . 4.500 3.803 3.303 4.050 . 0 0 "[ . 1 . 2 ]" 1
263 1 4 ALA H 1 21 GLY QA 5.000 . 6.000 4.059 2.956 5.033 . 0 0 "[ . 1 . 2 ]" 1
264 1 18 SER H 1 21 GLY QA 6.000 . 7.000 4.910 4.668 5.233 . 0 0 "[ . 1 . 2 ]" 1
265 1 21 GLY QA 1 22 TYR H 3.500 . 4.500 2.701 2.657 2.744 . 0 0 "[ . 1 . 2 ]" 1
266 1 21 GLY QA 1 22 TYR QD 5.000 . 8.400 3.832 3.330 4.557 . 0 0 "[ . 1 . 2 ]" 1
267 1 21 GLY QA 1 22 TYR QE 5.000 . 8.400 4.736 4.034 5.769 . 0 0 "[ . 1 . 2 ]" 1
268 1 18 SER H 1 22 TYR H 3.500 . 3.500 2.974 2.776 3.205 . 0 0 "[ . 1 . 2 ]" 1
269 1 21 GLY H 1 22 TYR H 2.700 . 2.700 2.243 2.144 2.596 . 0 0 "[ . 1 . 2 ]" 1
270 1 22 TYR HA 1 22 TYR QD 3.500 . 5.900 2.735 2.241 3.087 . 0 0 "[ . 1 . 2 ]" 1
271 1 22 TYR HA 1 22 TYR QE 5.000 . 7.400 4.458 4.215 4.725 . 0 0 "[ . 1 . 2 ]" 1
272 1 22 TYR HA 1 23 CYS H 3.500 . 3.500 2.328 2.139 2.634 . 0 0 "[ . 1 . 2 ]" 1
273 1 22 TYR HA 1 23 CYS HA 5.000 . 5.000 4.380 4.328 4.490 . 0 0 "[ . 1 . 2 ]" 1
274 1 22 TYR HA 1 29 TYR QE 5.000 . 7.400 4.909 4.038 6.372 . 0 0 "[ . 1 . 2 ]" 1
275 1 22 TYR QB 1 22 TYR QD 2.700 . 6.100 2.141 2.135 2.160 . 0 0 "[ . 1 . 2 ]" 1
276 1 22 TYR H 1 22 TYR QB 2.700 . 3.700 2.717 2.485 2.914 . 0 0 "[ . 1 . 2 ]" 1
277 1 22 TYR QB 1 23 CYS H 3.500 . 4.500 2.691 1.949 3.292 . 0 0 "[ . 1 . 2 ]" 1
278 1 22 TYR QB 1 23 CYS HA 5.000 . 6.000 4.298 3.967 4.547 . 0 0 "[ . 1 . 2 ]" 1
279 1 22 TYR QB 1 29 TYR QE 2.700 . 6.100 2.418 1.949 3.478 . 0 0 "[ . 1 . 2 ]" 1
280 1 22 TYR QB 1 29 TYR QD 5.000 . 8.400 3.571 2.791 4.034 . 0 0 "[ . 1 . 2 ]" 1
281 1 21 GLY H 1 22 TYR QD 5.000 . 7.400 4.372 3.556 5.071 . 0 0 "[ . 1 . 2 ]" 1
282 1 22 TYR H 1 22 TYR QD 3.500 . 5.900 3.687 3.080 4.209 . 0 0 "[ . 1 . 2 ]" 1
283 1 22 TYR QD 1 23 CYS H 5.000 . 7.400 3.273 2.163 4.135 . 0 0 "[ . 1 . 2 ]" 1
284 1 16 CYS H 1 23 CYS HA 5.000 . 5.000 4.421 4.007 4.865 . 0 0 "[ . 1 . 2 ]" 1
285 1 17 CYS H 1 23 CYS HA 5.000 . 5.000 4.601 4.258 4.873 . 0 0 "[ . 1 . 2 ]" 1
286 1 18 SER H 1 23 CYS HA 3.500 . 3.500 2.969 2.514 3.282 . 0 0 "[ . 1 . 2 ]" 1
287 1 23 CYS HA 1 24 GLY H 2.700 . 2.700 2.396 2.160 2.594 . 0 0 "[ . 1 . 2 ]" 1
288 1 23 CYS HA 1 29 TYR QD 5.000 . 7.400 3.476 2.473 5.297 . 0 0 "[ . 1 . 2 ]" 1
289 1 23 CYS HA 1 29 TYR QE 5.000 . 7.400 4.807 3.772 6.663 . 0 0 "[ . 1 . 2 ]" 1
290 1 11 CYS HA 1 23 CYS QB 5.000 . 6.000 4.855 3.728 5.378 . 0 0 "[ . 1 . 2 ]" 1
291 1 11 CYS QB 1 23 CYS QB 5.000 . 7.000 3.356 1.886 4.134 . 0 0 "[ . 1 . 2 ]" 1
292 1 16 CYS H 1 23 CYS QB 5.000 . 6.000 4.593 4.002 5.348 . 0 0 "[ . 1 . 2 ]" 1
293 1 23 CYS H 1 23 CYS QB 2.700 . 3.700 2.379 2.085 2.765 . 0 0 "[ . 1 . 2 ]" 1
294 1 23 CYS QB 1 24 GLY H 3.500 . 4.500 2.695 2.066 3.574 . 0 0 "[ . 1 . 2 ]" 1
295 1 16 CYS H 1 24 GLY H 3.500 . 3.500 2.718 2.372 3.202 . 0 0 "[ . 1 . 2 ]" 1
296 1 18 SER H 1 24 GLY H 5.000 . 5.000 4.634 4.050 4.988 . 0 0 "[ . 1 . 2 ]" 1
297 1 16 CYS H 1 24 GLY QA 5.000 . 6.000 4.074 3.814 4.402 . 0 0 "[ . 1 . 2 ]" 1
298 1 23 CYS HA 1 24 GLY QA 5.000 . 6.000 3.954 3.907 4.002 . 0 0 "[ . 1 . 2 ]" 1
299 1 24 GLY QA 1 25 SER H 2.700 . 3.700 2.177 2.119 2.254 . 0 0 "[ . 1 . 2 ]" 1
300 1 24 GLY QA 1 25 SER HA 5.000 . 6.000 3.978 3.946 4.006 . 0 0 "[ . 1 . 2 ]" 1
301 1 24 GLY QA 1 29 TYR QD 3.500 . 6.900 2.733 2.214 2.866 . 0 0 "[ . 1 . 2 ]" 1
302 1 24 GLY QA 1 29 TYR QE 3.500 . 6.900 3.427 3.153 3.767 . 0 0 "[ . 1 . 2 ]" 1
303 1 24 GLY H 1 25 SER H 5.000 . 5.000 4.250 4.080 4.368 . 0 0 "[ . 1 . 2 ]" 1
304 1 16 CYS H 1 25 SER HA 3.500 . 3.500 3.353 2.853 3.505 0.005 4 0 "[ . 1 . 2 ]" 1
305 1 25 SER HA 1 26 GLY H 2.700 . 2.700 2.703 2.629 2.727 0.027 21 0 "[ . 1 . 2 ]" 1
306 1 25 SER HA 1 30 CYS H 5.000 . 5.000 4.262 3.826 5.007 0.007 10 0 "[ . 1 . 2 ]" 1
307 1 25 SER HA 1 29 TYR H 5.000 . 7.400 4.595 4.377 4.831 . 0 0 "[ . 1 . 2 ]" 1
308 1 25 SER HA 1 29 TYR QD 5.000 . 7.400 4.574 4.170 5.475 . 0 0 "[ . 1 . 2 ]" 1
309 1 15 LEU HA 1 25 SER QB 5.000 . 6.000 3.603 2.934 4.527 . 0 0 "[ . 1 . 2 ]" 1
310 1 25 SER H 1 25 SER QB 2.700 . 3.700 2.934 2.676 3.353 . 0 0 "[ . 1 . 2 ]" 1
311 1 25 SER QB 1 26 GLY H 3.500 . 4.500 2.202 1.946 2.810 . 0 0 "[ . 1 . 2 ]" 1
312 1 26 GLY H 1 27 ALA H 5.000 . 5.000 4.625 4.592 4.643 . 0 0 "[ . 1 . 2 ]" 1
313 1 26 GLY QA 1 27 ALA H 2.700 . 3.700 2.249 2.217 2.279 . 0 0 "[ . 1 . 2 ]" 1
314 1 26 GLY QA 1 28 ALA H 5.000 . 6.000 3.163 2.954 3.322 . 0 0 "[ . 1 . 2 ]" 1
315 1 27 ALA HA 1 28 ALA H 5.000 . 5.000 3.433 3.198 3.492 . 0 0 "[ . 1 . 2 ]" 1
316 1 27 ALA HA 1 29 TYR H 5.000 . 5.000 4.081 3.935 4.180 . 0 0 "[ . 1 . 2 ]" 1
317 1 27 ALA HA 1 30 CYS H 3.500 . 3.500 3.254 2.891 3.505 0.005 19 0 "[ . 1 . 2 ]" 1
318 1 27 ALA HA 1 31 GLY H 3.500 . 3.500 3.137 1.984 3.506 0.006 2 0 "[ . 1 . 2 ]" 1
319 1 27 ALA H 1 27 ALA MB 2.700 . 3.700 2.161 2.099 2.268 . 0 0 "[ . 1 . 2 ]" 1
320 1 27 ALA MB 1 28 ALA H 3.500 . 4.500 2.988 2.778 3.434 . 0 0 "[ . 1 . 2 ]" 1
321 1 27 ALA MB 1 29 TYR H 6.000 . 7.000 4.642 4.518 4.934 . 0 0 "[ . 1 . 2 ]" 1
322 1 27 ALA MB 1 31 GLY H 5.000 . 6.000 4.205 3.568 4.549 . 0 0 "[ . 1 . 2 ]" 1
323 1 27 ALA MB 1 34 ASN QD 5.000 . 7.000 4.538 3.940 4.965 . 0 0 "[ . 1 . 2 ]" 1
324 1 28 ALA HA 1 29 TYR H 3.500 . 3.500 3.513 3.505 3.522 0.022 21 0 "[ . 1 . 2 ]" 1
325 1 28 ALA HA 1 30 CYS H 5.000 . 5.000 4.731 4.336 4.998 . 0 0 "[ . 1 . 2 ]" 1
326 1 28 ALA HA 1 31 GLY H 5.000 . 5.000 4.729 4.333 5.000 0.000 10 0 "[ . 1 . 2 ]" 1
327 1 28 ALA HA 1 34 ASN QD 2.700 . 3.700 2.733 1.988 3.163 . 0 0 "[ . 1 . 2 ]" 1
328 1 27 ALA H 1 28 ALA MB 5.000 . 6.000 4.050 3.965 4.200 . 0 0 "[ . 1 . 2 ]" 1
329 1 28 ALA H 1 28 ALA MB 2.700 . 3.700 2.157 2.079 2.309 . 0 0 "[ . 1 . 2 ]" 1
330 1 28 ALA MB 1 29 TYR H 5.000 . 6.000 2.710 2.626 2.821 . 0 0 "[ . 1 . 2 ]" 1
331 1 28 ALA MB 1 29 TYR HA 5.000 . 6.000 4.010 3.934 4.118 . 0 0 "[ . 1 . 2 ]" 1
332 1 28 ALA MB 1 29 TYR QD 5.000 . 8.400 2.426 1.961 3.231 . 0 0 "[ . 1 . 2 ]" 1
333 1 28 ALA MB 1 29 TYR QE 5.000 . 8.400 3.028 2.444 3.685 . 0 0 "[ . 1 . 2 ]" 1
334 1 28 ALA MB 1 30 CYS H 5.000 . 6.000 4.355 4.233 4.466 . 0 0 "[ . 1 . 2 ]" 1
335 1 28 ALA MB 1 34 ASN QD 5.000 . 7.000 3.939 3.361 4.420 . 0 0 "[ . 1 . 2 ]" 1
336 1 27 ALA H 1 29 TYR H 5.000 . 5.000 4.282 4.104 4.628 . 0 0 "[ . 1 . 2 ]" 1
337 1 28 ALA H 1 29 TYR H 2.700 . 2.700 2.600 2.293 2.706 0.006 12 0 "[ . 1 . 2 ]" 1
338 1 29 TYR H 1 30 CYS H 2.700 . 2.700 2.008 1.938 2.118 . 0 0 "[ . 1 . 2 ]" 1
339 1 29 TYR H 1 31 GLY H 5.000 . 5.000 3.854 3.220 4.227 . 0 0 "[ . 1 . 2 ]" 1
340 1 18 SER H 1 29 TYR HA 5.000 . 5.000 4.396 3.933 4.809 . 0 0 "[ . 1 . 2 ]" 1
341 1 18 SER HA 1 29 TYR HA 3.500 . 3.500 3.425 3.166 3.508 0.008 9 0 "[ . 1 . 2 ]" 1
342 1 19 ILE H 1 29 TYR HA 6.000 . 6.000 5.057 4.715 5.280 . 0 0 "[ . 1 . 2 ]" 1
343 1 24 GLY H 1 29 TYR HA 6.000 . 6.000 5.671 4.828 6.006 0.006 20 0 "[ . 1 . 2 ]" 1
344 1 29 TYR HA 1 29 TYR QD 3.500 . 5.900 2.979 2.454 3.141 . 0 0 "[ . 1 . 2 ]" 1
345 1 29 TYR HA 1 29 TYR QE 5.000 . 7.400 4.638 4.488 4.787 . 0 0 "[ . 1 . 2 ]" 1
346 1 29 TYR HA 1 30 CYS H 3.500 . 3.500 3.433 3.093 3.519 0.019 13 0 "[ . 1 . 2 ]" 1
347 1 16 CYS H 1 29 TYR QB 3.500 . 4.500 3.566 3.125 3.962 . 0 0 "[ . 1 . 2 ]" 1
348 1 18 SER HA 1 29 TYR QB 5.000 . 6.000 4.296 3.686 4.665 . 0 0 "[ . 1 . 2 ]" 1
349 1 18 SER H 1 29 TYR QB 5.000 . 6.000 3.788 3.078 4.332 . 0 0 "[ . 1 . 2 ]" 1
350 1 18 SER QB 1 29 TYR QB 5.000 . 7.000 3.033 2.138 3.889 . 0 0 "[ . 1 . 2 ]" 1
351 1 24 GLY H 1 29 TYR QB 3.500 . 4.500 3.114 2.386 3.435 . 0 0 "[ . 1 . 2 ]" 1
352 1 25 SER HA 1 29 TYR QB 5.000 . 6.000 3.060 2.786 3.538 . 0 0 "[ . 1 . 2 ]" 1
353 1 28 ALA H 1 29 TYR QB 5.000 . 6.000 4.764 4.554 4.992 . 0 0 "[ . 1 . 2 ]" 1
354 1 29 TYR H 1 29 TYR QB 2.700 . 3.700 2.491 2.338 2.708 . 0 0 "[ . 1 . 2 ]" 1
355 1 29 TYR QB 1 29 TYR QD 2.700 . 6.100 2.138 2.135 2.148 . 0 0 "[ . 1 . 2 ]" 1
356 1 29 TYR QB 1 30 CYS H 3.500 . 4.500 2.968 2.644 3.660 . 0 0 "[ . 1 . 2 ]" 1
357 1 16 CYS H 1 29 TYR QD 5.000 . 7.400 5.227 4.678 5.732 . 0 0 "[ . 1 . 2 ]" 1
358 1 18 SER H 1 29 TYR QD 3.500 . 5.900 3.102 2.419 4.005 . 0 0 "[ . 1 . 2 ]" 1
359 1 24 GLY H 1 29 TYR QD 3.500 . 5.900 3.703 2.624 4.774 . 0 0 "[ . 1 . 2 ]" 1
360 1 25 SER H 1 29 TYR QD 5.000 . 7.400 2.579 2.022 3.946 . 0 0 "[ . 1 . 2 ]" 1
361 1 28 ALA H 1 29 TYR QD 5.000 . 7.400 4.120 3.651 4.976 . 0 0 "[ . 1 . 2 ]" 1
362 1 29 TYR H 1 29 TYR QD 3.500 . 5.900 2.690 2.305 3.474 . 0 0 "[ . 1 . 2 ]" 1
363 1 29 TYR QD 1 30 CYS H 5.000 . 7.400 4.268 3.991 4.865 . 0 0 "[ . 1 . 2 ]" 1
364 1 18 SER H 1 29 TYR QE 5.000 . 7.400 4.751 3.570 5.901 . 0 0 "[ . 1 . 2 ]" 1
365 1 22 TYR H 1 29 TYR QE 6.000 . 8.400 4.886 4.079 5.891 . 0 0 "[ . 1 . 2 ]" 1
366 1 23 CYS H 1 29 TYR QE 5.000 . 7.400 4.385 2.926 6.599 . 0 0 "[ . 1 . 2 ]" 1
367 1 24 GLY H 1 29 TYR QE 5.000 . 7.400 5.134 4.247 6.343 . 0 0 "[ . 1 . 2 ]" 1
368 1 25 SER H 1 29 TYR QE 5.000 . 7.400 4.023 3.639 5.252 . 0 0 "[ . 1 . 2 ]" 1
369 1 28 ALA H 1 29 TYR QE 6.000 . 8.400 5.661 5.137 6.373 . 0 0 "[ . 1 . 2 ]" 1
370 1 29 TYR H 1 29 TYR QE 5.000 . 7.400 4.798 4.469 5.138 . 0 0 "[ . 1 . 2 ]" 1
371 1 28 ALA H 1 30 CYS H 5.000 . 5.000 3.730 3.252 3.938 . 0 0 "[ . 1 . 2 ]" 1
372 1 30 CYS HA 1 31 GLY H 5.000 . 5.000 2.900 2.637 3.491 . 0 0 "[ . 1 . 2 ]" 1
373 1 25 SER HA 1 30 CYS QB 5.000 . 6.000 3.288 2.775 4.265 . 0 0 "[ . 1 . 2 ]" 1
374 1 27 ALA HA 1 30 CYS QB 3.500 . 4.500 3.644 3.279 3.971 . 0 0 "[ . 1 . 2 ]" 1
375 1 30 CYS H 1 30 CYS QB 3.500 . 4.500 2.577 2.417 2.847 . 0 0 "[ . 1 . 2 ]" 1
376 1 30 CYS QB 1 31 GLY H 5.000 . 6.000 3.745 2.864 3.967 . 0 0 "[ . 1 . 2 ]" 1
377 1 31 GLY QA 1 32 ALA H 2.700 . 3.700 2.236 2.109 2.282 . 0 0 "[ . 1 . 2 ]" 1
378 1 32 ALA HA 1 33 GLY H 3.500 . 3.500 2.608 2.144 3.535 0.035 18 0 "[ . 1 . 2 ]" 1
379 1 32 ALA HA 1 34 ASN H 5.000 . 5.000 3.842 3.257 4.818 . 0 0 "[ . 1 . 2 ]" 1
380 1 32 ALA HA 1 35 CYS H 5.000 . 5.000 4.821 3.824 5.011 0.011 12 0 "[ . 1 . 2 ]" 1
381 1 32 ALA MB 1 33 GLY H 3.500 . 4.500 3.084 2.577 3.678 . 0 0 "[ . 1 . 2 ]" 1
382 1 33 GLY QA 1 34 ASN H 3.500 . 4.500 2.855 2.708 2.931 . 0 0 "[ . 1 . 2 ]" 1
383 1 32 ALA H 1 34 ASN H 6.000 . 6.000 4.134 2.699 5.022 . 0 0 "[ . 1 . 2 ]" 1
384 1 33 GLY H 1 34 ASN H 2.700 . 2.700 2.486 1.979 2.709 0.009 20 0 "[ . 1 . 2 ]" 1
385 1 19 ILE H 1 34 ASN HA 5.000 . 5.000 3.550 2.930 4.331 . 0 0 "[ . 1 . 2 ]" 1
386 1 18 SER HA 1 34 ASN QB 5.000 . 6.000 4.336 3.661 5.180 . 0 0 "[ . 1 . 2 ]" 1
387 1 19 ILE H 1 34 ASN QB 5.000 . 6.000 4.195 3.397 5.221 . 0 0 "[ . 1 . 2 ]" 1
388 1 31 GLY H 1 34 ASN QB 3.500 . 4.500 3.260 2.659 3.836 . 0 0 "[ . 1 . 2 ]" 1
389 1 34 ASN H 1 34 ASN QB 3.500 . 4.500 2.618 2.263 2.915 . 0 0 "[ . 1 . 2 ]" 1
390 1 34 ASN QB 1 34 ASN QD 2.700 . 4.700 2.169 2.064 2.219 . 0 0 "[ . 1 . 2 ]" 1
391 1 34 ASN QB 1 35 CYS H 3.500 . 4.500 3.627 2.816 3.901 . 0 0 "[ . 1 . 2 ]" 1
392 1 34 ASN QB 1 35 CYS QB 5.000 . 7.000 4.170 3.922 4.476 . 0 0 "[ . 1 . 2 ]" 1
393 1 28 ALA H 1 34 ASN QD 6.000 . 7.000 5.083 4.455 5.406 . 0 0 "[ . 1 . 2 ]" 1
394 1 31 GLY H 1 34 ASN QD 5.000 . 6.000 4.659 3.560 5.122 . 0 0 "[ . 1 . 2 ]" 1
395 1 33 GLY H 1 35 CYS H 5.000 . 5.000 3.751 2.512 4.988 . 0 0 "[ . 1 . 2 ]" 1
396 1 34 ASN H 1 35 CYS H 2.700 . 2.700 2.381 1.958 2.708 0.008 5 0 "[ . 1 . 2 ]" 1
397 1 35 CYS H 1 36 ARG H 5.000 . 5.000 4.189 3.911 4.523 . 0 0 "[ . 1 . 2 ]" 1
398 1 18 SER HA 1 35 CYS HA 5.000 . 5.000 2.298 1.951 2.875 . 0 0 "[ . 1 . 2 ]" 1
399 1 19 ILE H 1 35 CYS HA 5.000 . 5.000 3.006 2.464 3.583 . 0 0 "[ . 1 . 2 ]" 1
400 1 35 CYS HA 1 36 ARG H 2.700 . 2.700 2.158 2.138 2.190 . 0 0 "[ . 1 . 2 ]" 1
401 1 35 CYS HA 1 37 CYS H 5.000 . 5.000 4.090 3.776 4.432 . 0 0 "[ . 1 . 2 ]" 1
402 1 16 CYS QB 1 35 CYS QB 5.000 . 7.000 3.484 2.396 4.738 . 0 0 "[ . 1 . 2 ]" 1
403 1 18 SER HA 1 35 CYS QB 5.000 . 6.000 4.038 3.472 4.840 . 0 0 "[ . 1 . 2 ]" 1
404 1 31 GLY H 1 35 CYS QB 5.000 . 6.000 3.153 2.602 4.195 . 0 0 "[ . 1 . 2 ]" 1
405 1 34 ASN H 1 35 CYS QB 5.000 . 6.000 3.865 3.332 4.616 . 0 0 "[ . 1 . 2 ]" 1
406 1 35 CYS H 1 35 CYS QB 2.700 . 3.700 2.781 2.283 3.262 . 0 0 "[ . 1 . 2 ]" 1
407 1 35 CYS QB 1 36 ARG H 5.000 . 6.000 3.536 2.986 3.962 . 0 0 "[ . 1 . 2 ]" 1
408 1 19 ILE H 1 36 ARG HA 6.000 . 6.000 4.445 4.164 4.735 . 0 0 "[ . 1 . 2 ]" 1
409 1 36 ARG HA 1 36 ARG HE 5.000 . 5.000 4.529 3.431 5.021 0.021 21 0 "[ . 1 . 2 ]" 1
410 1 36 ARG HA 1 37 CYS H 5.000 . 5.000 3.554 3.517 3.570 . 0 0 "[ . 1 . 2 ]" 1
411 1 18 SER HA 1 36 ARG QB 5.000 . 6.000 3.834 3.516 4.106 . 0 0 "[ . 1 . 2 ]" 1
412 1 19 ILE H 1 36 ARG QB 5.000 . 6.000 3.233 3.029 3.447 . 0 0 "[ . 1 . 2 ]" 1
413 1 19 ILE HA 1 36 ARG QB 2.700 . 3.700 1.902 1.823 1.960 . 0 0 "[ . 1 . 2 ]" 1
414 1 35 CYS HA 1 36 ARG QB 5.000 . 6.000 4.071 4.006 4.141 . 0 0 "[ . 1 . 2 ]" 1
415 1 36 ARG H 1 36 ARG QB 2.700 . 3.700 2.237 2.133 2.308 . 0 0 "[ . 1 . 2 ]" 1
416 1 36 ARG QB 1 37 CYS H 2.700 . 3.700 2.366 2.040 2.691 . 0 0 "[ . 1 . 2 ]" 1
417 1 4 ALA HA 1 36 ARG QG 5.000 . 6.000 3.866 3.083 4.814 . 0 0 "[ . 1 . 2 ]" 1
418 1 18 SER HA 1 36 ARG QG 6.000 . 7.000 5.849 5.435 6.148 . 0 0 "[ . 1 . 2 ]" 1
419 1 19 ILE HA 1 36 ARG QG 5.000 . 6.000 3.165 1.979 3.836 . 0 0 "[ . 1 . 2 ]" 1
420 1 36 ARG HA 1 36 ARG QG 3.500 . 4.500 2.419 2.094 2.900 . 0 0 "[ . 1 . 2 ]" 1
421 1 36 ARG HE 1 36 ARG QG 3.500 . 4.500 2.302 2.078 2.795 . 0 0 "[ . 1 . 2 ]" 1
422 1 36 ARG QG 1 37 CYS H 3.500 . 4.500 3.824 3.258 4.068 . 0 0 "[ . 1 . 2 ]" 1
423 1 36 ARG QG 1 37 CYS HA 5.000 . 6.000 4.585 3.908 4.979 . 0 0 "[ . 1 . 2 ]" 1
424 1 36 ARG QG 1 37 CYS QB 5.000 . 7.000 3.892 2.960 5.081 . 0 0 "[ . 1 . 2 ]" 1
425 1 36 ARG H 1 36 ARG QD 5.000 . 6.000 4.239 3.805 4.847 . 0 0 "[ . 1 . 2 ]" 1
426 1 36 ARG HA 1 36 ARG QD 3.500 . 4.500 3.123 1.920 4.007 . 0 0 "[ . 1 . 2 ]" 1
427 1 36 ARG H 1 37 CYS H 2.700 . 2.700 2.526 2.271 2.708 0.008 10 0 "[ . 1 . 2 ]" 1
428 1 37 CYS H 1 38 GLN H 5.000 . 5.000 4.437 4.380 4.497 . 0 0 "[ . 1 . 2 ]" 1
429 1 37 CYS HA 1 38 GLN H 5.000 . 5.000 2.406 2.300 2.482 . 0 0 "[ . 1 . 2 ]" 1
430 1 8 PRO HA 1 37 CYS QB 3.500 . 4.500 3.137 2.269 4.097 . 0 0 "[ . 1 . 2 ]" 1
431 1 37 CYS H 1 37 CYS QB 3.500 . 4.500 2.611 2.436 3.161 . 0 0 "[ . 1 . 2 ]" 1
432 1 37 CYS QB 1 38 GLN H 3.500 . 4.500 2.586 2.306 3.387 . 0 0 "[ . 1 . 2 ]" 1
433 1 38 GLN H 1 38 GLN HA 2.700 . 2.700 2.272 2.268 2.275 . 0 0 "[ . 1 . 2 ]" 1
434 1 38 GLN HA 1 39 CYS H 2.700 . 2.700 2.709 2.700 2.721 0.021 17 0 "[ . 1 . 2 ]" 1
435 1 38 GLN HA 1 40 ARG H 5.000 . 5.000 3.645 3.118 4.399 . 0 0 "[ . 1 . 2 ]" 1
436 1 10 PRO QD 1 38 GLN QB 5.000 . 7.000 3.454 2.645 4.510 . 0 0 "[ . 1 . 2 ]" 1
437 1 16 CYS HA 1 38 GLN QB 3.500 . 4.500 2.230 1.912 2.494 . 0 0 "[ . 1 . 2 ]" 1
438 1 17 CYS H 1 38 GLN QB 3.500 . 4.500 2.613 2.230 3.030 . 0 0 "[ . 1 . 2 ]" 1
439 1 38 GLN H 1 38 GLN QB 3.500 . 4.500 3.089 2.939 3.419 . 0 0 "[ . 1 . 2 ]" 1
440 1 38 GLN QB 1 39 CYS H 5.000 . 6.000 3.895 3.876 3.921 . 0 0 "[ . 1 . 2 ]" 1
441 1 9 ARG HA 1 38 GLN QG 5.000 . 6.000 3.570 2.004 5.117 . 0 0 "[ . 1 . 2 ]" 1
442 1 16 CYS HA 1 38 GLN QG 5.000 . 6.000 3.667 2.890 4.303 . 0 0 "[ . 1 . 2 ]" 1
443 1 17 CYS H 1 38 GLN QG 6.000 . 7.000 4.383 3.546 4.988 . 0 0 "[ . 1 . 2 ]" 1
444 1 38 GLN HA 1 38 GLN QG 2.700 . 3.700 2.213 2.018 2.705 . 0 0 "[ . 1 . 2 ]" 1
445 1 38 GLN QG 1 39 CYS H 6.000 . 7.000 4.496 4.265 4.822 . 0 0 "[ . 1 . 2 ]" 1
446 1 38 GLN QG 1 41 GLY H 5.000 . 6.000 4.693 3.648 5.345 . 0 0 "[ . 1 . 2 ]" 1
447 1 11 CYS H 1 38 GLN QE 5.000 . 6.000 3.782 2.014 5.368 . 0 0 "[ . 1 . 2 ]" 1
448 1 14 GLY H 1 38 GLN QE 5.000 . 6.000 4.039 2.702 5.168 . 0 0 "[ . 1 . 2 ]" 1
449 1 15 LEU H 1 38 GLN QE 6.000 . 7.000 4.154 3.148 5.405 . 0 0 "[ . 1 . 2 ]" 1
450 1 38 GLN H 1 39 CYS H 2.700 . 2.700 2.703 2.636 2.713 0.013 16 0 "[ . 1 . 2 ]" 1
451 1 39 CYS H 1 40 ARG H 2.700 . 2.700 2.209 1.938 2.705 0.005 9 0 "[ . 1 . 2 ]" 1
452 1 39 CYS HA 1 40 ARG H 3.500 . 3.500 3.422 2.975 3.534 0.034 6 0 "[ . 1 . 2 ]" 1
453 1 39 CYS HA 1 41 GLY H 5.000 . 5.000 4.186 3.646 4.771 . 0 0 "[ . 1 . 2 ]" 1
454 1 39 CYS H 1 39 CYS QB 2.700 . 3.700 2.496 2.097 2.710 . 0 0 "[ . 1 . 2 ]" 1
455 1 39 CYS QB 1 40 ARG H 3.500 . 4.500 2.923 2.581 3.777 . 0 0 "[ . 1 . 2 ]" 1
456 1 38 GLN H 1 40 ARG H 6.000 . 6.000 4.407 4.244 4.690 . 0 0 "[ . 1 . 2 ]" 1
457 1 40 ARG HA 1 41 GLY H 3.500 . 3.500 3.312 2.917 3.505 0.005 10 0 "[ . 1 . 2 ]" 1
458 1 40 ARG H 1 40 ARG QB 2.700 . 3.700 2.379 2.107 3.296 . 0 0 "[ . 1 . 2 ]" 1
459 1 40 ARG QB 1 41 GLY H 5.000 . 6.000 3.194 2.759 4.031 . 0 0 "[ . 1 . 2 ]" 1
460 1 40 ARG H 1 40 ARG QG 3.500 . 4.500 3.580 2.073 4.091 . 0 0 "[ . 1 . 2 ]" 1
461 1 40 ARG HA 1 40 ARG QG 3.500 . 4.500 2.485 2.005 3.342 . 0 0 "[ . 1 . 2 ]" 1
462 1 40 ARG H 1 40 ARG QD 5.000 . 6.000 4.001 2.599 4.665 . 0 0 "[ . 1 . 2 ]" 1
463 1 40 ARG H 1 41 GLY H 2.700 . 2.700 2.382 1.996 2.708 0.008 11 0 "[ . 1 . 2 ]" 1
464 1 40 ARG H 1 41 GLY QA 6.000 . 7.000 4.255 3.743 4.642 . 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 20
_Distance_constraint_stats_list.Viol_count 131
_Distance_constraint_stats_list.Viol_total 33.515
_Distance_constraint_stats_list.Viol_max 0.074
_Distance_constraint_stats_list.Viol_rms 0.0096
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0122
_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 3 CYS 0.035 0.015 10 0 "[ . 1 . 2 ]"
1 4 ALA 0.077 0.012 15 0 "[ . 1 . 2 ]"
1 6 ARG 0.035 0.015 10 0 "[ . 1 . 2 ]"
1 7 CYS 0.077 0.012 15 0 "[ . 1 . 2 ]"
1 16 CYS 0.012 0.005 2 0 "[ . 1 . 2 ]"
1 17 CYS 0.209 0.021 3 0 "[ . 1 . 2 ]"
1 18 SER 1.005 0.074 5 0 "[ . 1 . 2 ]"
1 22 TYR 1.005 0.074 5 0 "[ . 1 . 2 ]"
1 24 GLY 0.012 0.005 2 0 "[ . 1 . 2 ]"
1 25 SER 0.156 0.017 21 0 "[ . 1 . 2 ]"
1 26 GLY 0.102 0.015 16 0 "[ . 1 . 2 ]"
1 29 TYR 0.156 0.017 21 0 "[ . 1 . 2 ]"
1 30 CYS 0.102 0.015 16 0 "[ . 1 . 2 ]"
1 37 CYS 0.209 0.021 3 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 16 CYS H 1 24 GLY O 1.700 . 2.400 2.083 1.760 2.405 0.005 2 0 "[ . 1 . 2 ]" 2
2 1 16 CYS N 1 24 GLY O 2.700 2.700 3.400 2.956 2.697 3.239 0.003 17 0 "[ . 1 . 2 ]" 2
3 1 16 CYS O 1 24 GLY H 1.700 . 2.400 2.235 2.001 2.402 0.002 9 0 "[ . 1 . 2 ]" 2
4 1 16 CYS O 1 24 GLY N 2.700 2.700 3.400 2.977 2.708 3.194 . 0 0 "[ . 1 . 2 ]" 2
5 1 18 SER H 1 22 TYR O 1.700 . 2.400 1.787 1.721 1.878 . 0 0 "[ . 1 . 2 ]" 2
6 1 18 SER N 1 22 TYR O 2.700 2.700 3.400 2.694 2.674 2.733 0.026 20 0 "[ . 1 . 2 ]" 2
7 1 18 SER O 1 22 TYR H 1.700 . 2.400 2.440 2.418 2.474 0.074 5 0 "[ . 1 . 2 ]" 2
8 1 18 SER O 1 22 TYR N 2.700 2.700 3.400 3.358 3.342 3.399 . 0 0 "[ . 1 . 2 ]" 2
9 1 17 CYS O 1 37 CYS H 1.700 . 2.400 2.393 2.241 2.421 0.021 3 0 "[ . 1 . 2 ]" 2
10 1 17 CYS O 1 37 CYS N 2.700 2.700 3.400 3.309 3.167 3.367 . 0 0 "[ . 1 . 2 ]" 2
11 1 17 CYS H 1 37 CYS O 1.700 . 2.400 2.237 1.828 2.408 0.008 21 0 "[ . 1 . 2 ]" 2
12 1 17 CYS N 1 37 CYS O 2.700 2.700 3.400 3.135 2.740 3.347 . 0 0 "[ . 1 . 2 ]" 2
13 1 26 GLY O 1 30 CYS H 1.700 . 2.400 1.990 1.812 2.377 . 0 0 "[ . 1 . 2 ]" 2
14 1 26 GLY O 1 30 CYS N 2.700 2.700 3.400 2.717 2.685 3.032 0.015 16 0 "[ . 1 . 2 ]" 2
15 1 25 SER O 1 29 TYR H 1.700 . 2.400 2.405 2.370 2.417 0.017 21 0 "[ . 1 . 2 ]" 2
16 1 25 SER O 1 29 TYR N 2.700 2.700 3.400 3.240 3.179 3.306 . 0 0 "[ . 1 . 2 ]" 2
17 1 4 ALA O 1 7 CYS H 1.700 . 2.400 2.404 2.399 2.412 0.012 15 0 "[ . 1 . 2 ]" 2
18 1 4 ALA O 1 7 CYS N 2.700 2.700 3.400 3.264 3.171 3.336 . 0 0 "[ . 1 . 2 ]" 2
19 1 3 CYS O 1 6 ARG H 1.700 . 2.400 2.220 1.754 2.407 0.007 15 0 "[ . 1 . 2 ]" 2
20 1 3 CYS O 1 6 ARG N 2.700 2.700 3.400 3.005 2.685 3.301 0.015 10 0 "[ . 1 . 2 ]" 2
stop_
save_
Contact the webmaster for help, if required. Friday, June 28, 2024 10:57:34 AM GMT (wattos1)