NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
392632 |
1q2k   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1q2k
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 271
_Distance_constraint_stats_list.Viol_count 1423
_Distance_constraint_stats_list.Viol_total 1598.885
_Distance_constraint_stats_list.Viol_max 0.218
_Distance_constraint_stats_list.Viol_rms 0.0312
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0134
_Distance_constraint_stats_list.Viol_average_violations_only 0.0535
_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 2 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 3 CYS 0.886 0.079 10 0 "[ . 1 . 2 ]"
1 4 TYR 2.479 0.085 20 0 "[ . 1 . 2 ]"
1 5 SER 1.713 0.069 10 0 "[ . 1 . 2 ]"
1 6 SER 2.455 0.081 5 0 "[ . 1 . 2 ]"
1 7 ASP 4.394 0.102 7 0 "[ . 1 . 2 ]"
1 8 CYS 5.605 0.218 7 0 "[ . 1 . 2 ]"
1 9 ARG 9.319 0.145 11 0 "[ . 1 . 2 ]"
1 10 VAL 3.133 0.102 7 0 "[ . 1 . 2 ]"
1 11 LYS 3.043 0.106 10 0 "[ . 1 . 2 ]"
1 12 CYS 5.316 0.145 11 0 "[ . 1 . 2 ]"
1 13 VAL 2.520 0.089 11 0 "[ . 1 . 2 ]"
1 14 ALA 2.373 0.123 11 0 "[ . 1 . 2 ]"
1 15 MET 1.409 0.083 11 0 "[ . 1 . 2 ]"
1 16 GLY 2.411 0.123 11 0 "[ . 1 . 2 ]"
1 17 PHE 2.632 0.087 7 0 "[ . 1 . 2 ]"
1 18 SER 2.424 0.127 18 0 "[ . 1 . 2 ]"
1 19 SER 4.541 0.127 18 0 "[ . 1 . 2 ]"
1 20 GLY 3.231 0.105 15 0 "[ . 1 . 2 ]"
1 21 LYS 12.646 0.186 11 0 "[ . 1 . 2 ]"
1 22 CYS 7.772 0.186 11 0 "[ . 1 . 2 ]"
1 23 ILE 4.605 0.096 7 0 "[ . 1 . 2 ]"
1 24 ASN 4.907 0.155 15 0 "[ . 1 . 2 ]"
1 25 SER 3.034 0.130 13 0 "[ . 1 . 2 ]"
1 26 LYS 3.361 0.130 13 0 "[ . 1 . 2 ]"
1 27 CYS 10.943 0.191 5 0 "[ . 1 . 2 ]"
1 28 LYS 9.102 0.191 5 0 "[ . 1 . 2 ]"
1 29 CYS 2.203 0.073 20 0 "[ . 1 . 2 ]"
1 30 TYR 9.127 0.172 16 0 "[ . 1 . 2 ]"
1 31 LYS 3.622 0.172 16 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 9 ARG HA 1 20 GLY QA 0.000 . 3.430 2.094 1.937 2.298 . 0 0 "[ . 1 . 2 ]" 1
2 1 10 VAL HA 1 13 VAL HB 0.000 . 2.910 2.601 2.498 2.707 . 0 0 "[ . 1 . 2 ]" 1
3 1 12 CYS QB 1 17 PHE QB 0.000 . 4.500 1.738 1.654 1.896 . 0 0 "[ . 1 . 2 ]" 1
4 1 13 VAL QG 1 18 SER HA 0.000 . 4.630 4.022 2.913 4.562 . 0 0 "[ . 1 . 2 ]" 1
5 1 22 CYS HA 1 27 CYS HA 0.000 . 3.400 2.326 2.102 2.784 . 0 0 "[ . 1 . 2 ]" 1
6 1 3 CYS H 1 25 SER HA 0.000 . 4.500 4.382 4.065 4.530 0.030 16 0 "[ . 1 . 2 ]" 1
7 1 4 TYR QD 1 5 SER H 0.000 . 5.610 3.914 3.331 4.324 . 0 0 "[ . 1 . 2 ]" 1
8 1 4 TYR HB3 1 6 SER H 0.000 . 4.310 2.702 2.650 2.764 . 0 0 "[ . 1 . 2 ]" 1
9 1 4 TYR HB2 1 6 SER H 0.000 . 4.310 4.373 4.342 4.391 0.081 5 0 "[ . 1 . 2 ]" 1
10 1 5 SER HA 1 9 ARG H 0.000 . 3.780 3.698 3.468 3.801 0.021 15 0 "[ . 1 . 2 ]" 1
11 1 6 SER HA 1 10 VAL H 0.000 . 4.560 4.271 4.196 4.403 . 0 0 "[ . 1 . 2 ]" 1
12 1 9 ARG QG 1 10 VAL H 0.000 . 3.440 3.324 2.919 3.466 0.026 4 0 "[ . 1 . 2 ]" 1
13 1 9 ARG QG 1 12 CYS H 0.000 . 4.210 4.326 4.309 4.355 0.145 11 0 "[ . 1 . 2 ]" 1
14 1 9 ARG QD 1 20 GLY H 0.000 . 4.420 3.315 2.041 4.231 . 0 0 "[ . 1 . 2 ]" 1
15 1 11 LYS HA 1 15 MET H 0.000 . 4.230 4.263 4.238 4.278 0.048 18 0 "[ . 1 . 2 ]" 1
16 1 12 CYS H 1 17 PHE QR 0.000 . 5.780 4.802 4.691 4.973 . 0 0 "[ . 1 . 2 ]" 1
17 1 13 VAL QG 1 19 SER H 0.000 . 4.170 3.816 3.127 4.102 . 0 0 "[ . 1 . 2 ]" 1
18 1 15 MET H 1 17 PHE QR 0.000 . 3.500 3.265 3.203 3.583 0.083 11 0 "[ . 1 . 2 ]" 1
19 1 17 PHE QR 1 31 LYS HA 0.000 . 2.840 2.203 1.957 2.408 . 0 0 "[ . 1 . 2 ]" 1
20 1 19 SER HA 1 30 TYR H 0.000 . 4.530 4.368 4.269 4.504 . 0 0 "[ . 1 . 2 ]" 1
21 1 19 SER HA 1 30 TYR QD 0.000 . 4.540 4.479 4.167 4.634 0.094 9 0 "[ . 1 . 2 ]" 1
22 1 19 SER HB3 1 30 TYR H 0.000 . 4.440 3.996 3.808 4.120 . 0 0 "[ . 1 . 2 ]" 1
23 1 19 SER HB2 1 30 TYR H 0.000 . 4.440 4.163 4.032 4.272 . 0 0 "[ . 1 . 2 ]" 1
24 1 19 SER H 1 30 TYR QD 0.000 . 4.760 4.555 4.470 4.635 . 0 0 "[ . 1 . 2 ]" 1
25 1 20 GLY QA 1 28 LYS H 0.000 . 4.100 4.154 4.109 4.205 0.105 15 0 "[ . 1 . 2 ]" 1
26 1 20 GLY H 1 30 TYR QD 0.000 . 4.880 3.617 2.853 4.011 . 0 0 "[ . 1 . 2 ]" 1
27 1 20 GLY H 1 30 TYR QE 0.000 . 4.790 4.200 4.089 4.444 . 0 0 "[ . 1 . 2 ]" 1
28 1 21 LYS H 1 27 CYS HA 0.000 . 4.110 4.177 4.112 4.205 0.095 12 0 "[ . 1 . 2 ]" 1
29 1 21 LYS H 1 28 LYS HA 0.000 . 4.770 4.567 4.409 4.755 . 0 0 "[ . 1 . 2 ]" 1
30 1 21 LYS H 1 28 LYS QB 0.000 . 4.260 3.541 3.020 4.174 . 0 0 "[ . 1 . 2 ]" 1
31 1 21 LYS H 1 28 LYS QG 0.000 . 4.800 3.717 2.409 4.475 . 0 0 "[ . 1 . 2 ]" 1
32 1 21 LYS QD 1 30 TYR QD 0.000 . 4.390 4.103 3.849 4.416 0.026 20 0 "[ . 1 . 2 ]" 1
33 1 21 LYS QG 1 30 TYR QD 0.000 . 4.280 3.532 2.708 3.944 . 0 0 "[ . 1 . 2 ]" 1
34 1 22 CYS HA 1 27 CYS H 0.000 . 5.000 4.425 4.081 4.906 . 0 0 "[ . 1 . 2 ]" 1
35 1 23 ILE QG 1 24 ASN H 0.000 . 4.980 2.085 1.852 3.948 . 0 0 "[ . 1 . 2 ]" 1
36 1 23 ILE MD 1 24 ASN H 0.000 . 5.340 3.589 3.542 3.853 . 0 0 "[ . 1 . 2 ]" 1
37 1 23 ILE HA 1 26 LYS H 0.000 . 4.840 4.689 4.559 4.814 . 0 0 "[ . 1 . 2 ]" 1
38 1 23 ILE MG 1 26 LYS H 0.000 . 5.310 2.287 1.881 4.604 . 0 0 "[ . 1 . 2 ]" 1
39 1 23 ILE H 1 26 LYS HA 0.000 . 4.860 4.684 4.530 4.818 . 0 0 "[ . 1 . 2 ]" 1
40 1 23 ILE MG 1 28 LYS H 0.000 . 5.240 5.221 5.112 5.321 0.081 15 0 "[ . 1 . 2 ]" 1
41 1 24 ASN HA 1 26 LYS H 0.000 . 5.000 5.059 5.007 5.100 0.100 12 0 "[ . 1 . 2 ]" 1
42 1 24 ASN HB3 1 26 LYS H 0.000 . 4.700 4.721 4.671 4.759 0.059 20 0 "[ . 1 . 2 ]" 1
43 1 24 ASN HB2 1 26 LYS H 0.000 . 4.700 4.710 4.682 4.742 0.042 20 0 "[ . 1 . 2 ]" 1
44 1 26 LYS QG 1 27 CYS H 0.000 . 4.070 3.946 3.718 4.044 . 0 0 "[ . 1 . 2 ]" 1
45 1 28 LYS QG 1 30 TYR QD 0.000 . 4.430 3.812 3.222 4.494 0.064 7 0 "[ . 1 . 2 ]" 1
46 1 28 LYS H 1 30 TYR QE 0.000 . 6.450 5.023 4.831 5.245 . 0 0 "[ . 1 . 2 ]" 1
47 1 29 CYS H 1 30 TYR QE 0.000 . 5.580 5.603 5.570 5.630 0.050 2 0 "[ . 1 . 2 ]" 1
48 1 4 TYR H 1 4 TYR QB 0.000 . 2.680 2.314 2.224 2.434 . 0 0 "[ . 1 . 2 ]" 1
49 1 4 TYR HB3 1 4 TYR QD 0.000 . 2.890 2.294 2.267 2.337 . 0 0 "[ . 1 . 2 ]" 1
50 1 4 TYR HB2 1 4 TYR QD 0.000 . 2.890 2.586 2.472 2.744 . 0 0 "[ . 1 . 2 ]" 1
51 1 9 ARG H 1 9 ARG QB 0.000 . 2.390 2.233 2.173 2.258 . 0 0 "[ . 1 . 2 ]" 1
52 1 9 ARG H 1 9 ARG QG 0.000 . 3.800 3.919 3.860 3.944 0.144 5 0 "[ . 1 . 2 ]" 1
53 1 10 VAL H 1 10 VAL HB 0.000 . 2.570 2.585 2.539 2.593 0.023 5 0 "[ . 1 . 2 ]" 1
54 1 10 VAL H 1 10 VAL QG 0.000 . 3.100 2.126 2.012 2.257 . 0 0 "[ . 1 . 2 ]" 1
55 1 11 LYS H 1 11 LYS QB 0.000 . 2.530 2.421 2.181 2.551 0.021 10 0 "[ . 1 . 2 ]" 1
56 1 11 LYS H 1 11 LYS QG 0.000 . 3.470 2.429 2.189 3.426 . 0 0 "[ . 1 . 2 ]" 1
57 1 13 VAL H 1 13 VAL HB 0.000 . 2.440 2.479 2.455 2.488 0.048 3 0 "[ . 1 . 2 ]" 1
58 1 13 VAL H 1 13 VAL QG 0.000 . 3.060 2.231 2.094 2.341 . 0 0 "[ . 1 . 2 ]" 1
59 1 14 ALA H 1 14 ALA MB 0.000 . 3.070 2.234 2.134 2.287 . 0 0 "[ . 1 . 2 ]" 1
60 1 17 PHE QB 1 17 PHE QR 0.000 . 2.020 2.105 2.102 2.107 0.087 7 0 "[ . 1 . 2 ]" 1
61 1 21 LYS H 1 21 LYS QB 0.000 . 3.090 3.096 2.590 3.177 0.087 9 0 "[ . 1 . 2 ]" 1
62 1 21 LYS H 1 21 LYS QG 0.000 . 3.430 2.470 2.238 2.963 . 0 0 "[ . 1 . 2 ]" 1
63 1 22 CYS H 1 22 CYS QB 0.000 . 2.460 2.495 2.338 2.542 0.082 7 0 "[ . 1 . 2 ]" 1
64 1 23 ILE H 1 23 ILE HB 0.000 . 3.000 2.684 2.593 3.035 0.035 9 0 "[ . 1 . 2 ]" 1
65 1 23 ILE H 1 23 ILE QG 0.000 . 4.000 3.864 1.869 4.096 0.096 7 0 "[ . 1 . 2 ]" 1
66 1 23 ILE H 1 23 ILE MG 0.000 . 4.080 2.439 2.189 3.804 . 0 0 "[ . 1 . 2 ]" 1
67 1 23 ILE H 1 23 ILE MD 0.000 . 4.150 4.109 3.052 4.219 0.069 7 0 "[ . 1 . 2 ]" 1
68 1 24 ASN H 1 24 ASN QB 0.000 . 3.550 2.097 2.078 2.114 . 0 0 "[ . 1 . 2 ]" 1
69 1 26 LYS H 1 26 LYS QB 0.000 . 3.000 2.798 2.616 3.065 0.065 13 0 "[ . 1 . 2 ]" 1
70 1 26 LYS H 1 26 LYS QG 0.000 . 3.510 3.100 2.444 3.517 0.007 20 0 "[ . 1 . 2 ]" 1
71 1 27 CYS H 1 27 CYS HB3 0.000 . 2.670 2.275 2.129 2.728 0.058 10 0 "[ . 1 . 2 ]" 1
72 1 27 CYS H 1 27 CYS HB2 0.000 . 2.670 2.785 2.699 2.815 0.145 6 0 "[ . 1 . 2 ]" 1
73 1 28 LYS H 1 28 LYS HB3 0.000 . 3.500 2.868 2.479 3.513 0.013 11 0 "[ . 1 . 2 ]" 1
74 1 28 LYS H 1 28 LYS HB2 0.000 . 3.500 3.285 3.022 3.626 0.126 2 0 "[ . 1 . 2 ]" 1
75 1 28 LYS H 1 28 LYS QG 0.000 . 4.000 3.321 1.782 4.044 0.044 16 0 "[ . 1 . 2 ]" 1
76 1 29 CYS H 1 29 CYS QB 0.000 . 2.550 2.412 2.352 2.467 . 0 0 "[ . 1 . 2 ]" 1
77 1 30 TYR H 1 30 TYR QB 0.000 . 2.720 2.417 2.342 2.510 . 0 0 "[ . 1 . 2 ]" 1
78 1 30 TYR HB3 1 30 TYR QD 0.000 . 2.730 2.514 2.453 2.602 . 0 0 "[ . 1 . 2 ]" 1
79 1 30 TYR HB2 1 30 TYR QD 0.000 . 2.720 2.569 2.282 2.729 0.009 9 0 "[ . 1 . 2 ]" 1
80 1 31 LYS H 1 31 LYS QB 0.000 . 2.680 2.419 2.048 2.722 0.042 5 0 "[ . 1 . 2 ]" 1
81 1 31 LYS H 1 31 LYS QG 0.000 . 3.250 2.540 1.932 3.320 0.070 21 0 "[ . 1 . 2 ]" 1
82 1 3 CYS QB 1 25 SER HA 0.000 . 3.000 2.766 2.437 3.035 0.035 15 0 "[ . 1 . 2 ]" 1
83 1 5 SER HA 1 8 CYS HB2 0.000 . 3.160 3.162 3.120 3.204 0.044 10 0 "[ . 1 . 2 ]" 1
84 1 5 SER HA 1 8 CYS HB3 0.000 . 2.600 2.440 2.259 2.665 0.065 20 0 "[ . 1 . 2 ]" 1
85 1 6 SER HA 1 9 ARG QB 0.000 . 2.930 2.742 2.477 2.921 . 0 0 "[ . 1 . 2 ]" 1
86 1 7 ASP HA 1 10 VAL HB 0.000 . 3.620 2.933 2.801 3.298 . 0 0 "[ . 1 . 2 ]" 1
87 1 10 VAL QG 1 11 LYS HA 0.000 . 4.130 3.530 3.401 3.712 . 0 0 "[ . 1 . 2 ]" 1
88 1 12 CYS QB 1 13 VAL QG 0.000 . 3.930 3.219 3.122 3.343 . 0 0 "[ . 1 . 2 ]" 1
89 1 12 CYS QB 1 29 CYS QB 0.000 . 2.660 2.681 2.667 2.693 0.033 9 0 "[ . 1 . 2 ]" 1
90 1 2 ALA MB 1 3 CYS H 0.000 . 3.870 3.015 2.489 3.610 . 0 0 "[ . 1 . 2 ]" 1
91 1 2 ALA MB 1 4 TYR QE 0.000 . 3.570 3.106 2.644 3.563 . 0 0 "[ . 1 . 2 ]" 1
92 1 3 CYS QB 1 4 TYR H 0.000 . 3.800 3.784 3.642 3.879 0.079 10 0 "[ . 1 . 2 ]" 1
93 1 3 CYS QB 1 26 LYS H 0.000 . 3.910 3.923 3.861 3.977 0.067 20 0 "[ . 1 . 2 ]" 1
94 1 4 TYR QB 1 5 SER H 0.000 . 4.120 3.254 3.032 3.538 . 0 0 "[ . 1 . 2 ]" 1
95 1 4 TYR QD 1 6 SER QB 0.000 . 4.640 2.842 2.684 3.033 . 0 0 "[ . 1 . 2 ]" 1
96 1 4 TYR QE 1 6 SER QB 0.000 . 4.530 4.535 4.436 4.569 0.039 20 0 "[ . 1 . 2 ]" 1
97 1 4 TYR QB 1 7 ASP H 0.000 . 2.870 2.096 1.945 2.235 . 0 0 "[ . 1 . 2 ]" 1
98 1 4 TYR H 1 7 ASP QB 0.000 . 3.450 3.428 3.301 3.535 0.085 20 0 "[ . 1 . 2 ]" 1
99 1 7 ASP HB3 1 8 CYS H 0.000 . 3.230 2.594 2.536 2.668 . 0 0 "[ . 1 . 2 ]" 1
100 1 7 ASP HB2 1 8 CYS H 0.000 . 3.230 3.281 3.268 3.295 0.065 10 0 "[ . 1 . 2 ]" 1
101 1 8 CYS HB2 1 9 ARG H 0.000 . 3.550 3.652 3.582 3.684 0.134 9 0 "[ . 1 . 2 ]" 1
102 1 8 CYS HB3 1 9 ARG H 0.000 . 2.820 2.366 2.237 2.837 0.017 10 0 "[ . 1 . 2 ]" 1
103 1 9 ARG QB 1 10 VAL H 0.000 . 2.710 2.527 2.446 2.634 . 0 0 "[ . 1 . 2 ]" 1
104 1 9 ARG QB 1 20 GLY H 0.000 . 3.450 2.487 2.089 2.826 . 0 0 "[ . 1 . 2 ]" 1
105 1 9 ARG QG 1 20 GLY H 0.000 . 3.040 2.645 2.020 3.056 0.016 1 0 "[ . 1 . 2 ]" 1
106 1 10 VAL HB 1 11 LYS H 0.000 . 2.860 2.669 2.572 2.766 . 0 0 "[ . 1 . 2 ]" 1
107 1 10 VAL MG1 1 11 LYS H 0.000 . 3.980 3.525 3.396 3.690 . 0 0 "[ . 1 . 2 ]" 1
108 1 10 VAL MG2 1 11 LYS H 0.000 . 3.980 3.860 3.839 3.896 . 0 0 "[ . 1 . 2 ]" 1
109 1 10 VAL QG 1 13 VAL H 0.000 . 5.000 4.277 4.242 4.329 . 0 0 "[ . 1 . 2 ]" 1
110 1 11 LYS QB 1 12 CYS H 0.000 . 2.770 2.786 2.748 2.818 0.048 1 0 "[ . 1 . 2 ]" 1
111 1 12 CYS QB 1 13 VAL H 0.000 . 3.000 2.648 2.512 2.709 . 0 0 "[ . 1 . 2 ]" 1
112 1 12 CYS QB 1 20 GLY H 0.000 . 4.120 3.901 3.640 4.098 . 0 0 "[ . 1 . 2 ]" 1
113 1 12 CYS QB 1 29 CYS HA 0.000 . 3.450 3.139 2.968 3.264 . 0 0 "[ . 1 . 2 ]" 1
114 1 12 CYS H 1 13 VAL QG 0.000 . 4.680 3.926 3.868 3.997 . 0 0 "[ . 1 . 2 ]" 1
115 1 13 VAL HB 1 14 ALA H 0.000 . 2.890 2.795 2.760 2.856 . 0 0 "[ . 1 . 2 ]" 1
116 1 13 VAL QG 1 14 ALA H 0.000 . 3.650 3.306 3.240 3.352 . 0 0 "[ . 1 . 2 ]" 1
117 1 14 ALA MB 1 15 MET H 0.000 . 3.710 2.928 2.784 2.990 . 0 0 "[ . 1 . 2 ]" 1
118 1 14 ALA MB 1 16 GLY H 0.000 . 4.200 4.302 4.289 4.323 0.123 11 0 "[ . 1 . 2 ]" 1
119 1 17 PHE QB 1 19 SER H 0.000 . 3.020 2.370 2.332 2.408 . 0 0 "[ . 1 . 2 ]" 1
120 1 17 PHE QR 1 29 CYS HB3 0.000 . 3.030 2.473 2.373 2.586 . 0 0 "[ . 1 . 2 ]" 1
121 1 17 PHE QR 1 29 CYS HB2 0.000 . 3.030 2.871 2.706 3.029 . 0 0 "[ . 1 . 2 ]" 1
122 1 17 PHE QR 1 31 LYS QG 0.000 . 3.030 2.262 1.674 3.106 0.076 5 0 "[ . 1 . 2 ]" 1
123 1 19 SER H 1 30 TYR HB2 0.000 . 3.200 2.772 2.525 3.184 . 0 0 "[ . 1 . 2 ]" 1
124 1 21 LYS HB3 1 22 CYS H 0.000 . 3.290 3.193 1.909 3.476 0.186 11 0 "[ . 1 . 2 ]" 1
125 1 21 LYS HB2 1 22 CYS H 0.000 . 3.290 2.126 1.909 3.254 . 0 0 "[ . 1 . 2 ]" 1
126 1 21 LYS HG3 1 22 CYS H 0.000 . 4.380 3.339 2.524 4.527 0.147 16 0 "[ . 1 . 2 ]" 1
127 1 21 LYS HG2 1 22 CYS H 0.000 . 4.380 4.194 3.781 4.430 0.050 7 0 "[ . 1 . 2 ]" 1
128 1 21 LYS QD 1 22 CYS H 0.000 . 4.230 3.980 3.162 4.236 0.006 10 0 "[ . 1 . 2 ]" 1
129 1 21 LYS QG 1 28 LYS H 0.000 . 4.550 3.535 2.679 4.695 0.145 16 0 "[ . 1 . 2 ]" 1
130 1 21 LYS QB 1 30 TYR QE 0.000 . 2.900 2.641 2.332 2.952 0.052 16 0 "[ . 1 . 2 ]" 1
131 1 21 LYS QD 1 30 TYR QE 0.000 . 3.370 2.204 2.023 3.375 0.005 7 0 "[ . 1 . 2 ]" 1
132 1 21 LYS QG 1 30 TYR QE 0.000 . 3.270 1.752 1.566 1.849 . 0 0 "[ . 1 . 2 ]" 1
133 1 21 LYS QE 1 30 TYR QE 0.000 . 3.970 3.317 2.429 3.997 0.027 6 0 "[ . 1 . 2 ]" 1
134 1 22 CYS QB 1 23 ILE H 0.000 . 3.220 3.222 3.157 3.261 0.041 1 0 "[ . 1 . 2 ]" 1
135 1 23 ILE HB 1 24 ASN H 0.000 . 4.530 3.349 1.885 3.554 . 0 0 "[ . 1 . 2 ]" 1
136 1 23 ILE MG 1 24 ASN H 0.000 . 3.740 1.969 1.895 2.234 . 0 0 "[ . 1 . 2 ]" 1
137 1 23 ILE MG 1 24 ASN QD 0.000 . 4.110 3.860 3.711 4.008 . 0 0 "[ . 1 . 2 ]" 1
138 1 24 ASN HB3 1 25 SER H 0.000 . 3.250 2.808 2.759 2.860 . 0 0 "[ . 1 . 2 ]" 1
139 1 24 ASN HB2 1 25 SER H 0.000 . 3.250 3.035 2.986 3.096 . 0 0 "[ . 1 . 2 ]" 1
140 1 26 LYS QB 1 27 CYS H 0.000 . 3.500 3.087 2.289 3.421 . 0 0 "[ . 1 . 2 ]" 1
141 1 27 CYS HB3 1 28 LYS H 0.000 . 4.170 4.175 3.846 4.258 0.088 15 0 "[ . 1 . 2 ]" 1
142 1 27 CYS HB2 1 28 LYS H 0.000 . 4.170 3.978 3.835 4.236 0.066 20 0 "[ . 1 . 2 ]" 1
143 1 28 LYS HB3 1 29 CYS H 0.000 . 3.930 3.873 3.444 3.984 0.054 10 0 "[ . 1 . 2 ]" 1
144 1 28 LYS HB2 1 29 CYS H 0.000 . 3.930 3.631 2.710 4.003 0.073 20 0 "[ . 1 . 2 ]" 1
145 1 28 LYS QG 1 30 TYR QE 0.000 . 3.990 3.421 2.999 3.986 . 0 0 "[ . 1 . 2 ]" 1
146 1 29 CYS QB 1 30 TYR H 0.000 . 2.790 2.704 2.600 2.824 0.034 6 0 "[ . 1 . 2 ]" 1
147 1 5 SER HA 1 22 CYS H 0.000 . 3.210 3.061 2.635 3.263 0.053 15 0 "[ . 1 . 2 ]" 1
148 1 9 ARG HA 1 12 CYS H 0.000 . 3.510 3.212 3.158 3.248 . 0 0 "[ . 1 . 2 ]" 1
149 1 12 CYS HA 1 17 PHE QR 0.000 . 2.920 2.278 2.155 2.494 . 0 0 "[ . 1 . 2 ]" 1
150 1 17 PHE HA 1 17 PHE QR 0.000 . 2.850 2.849 2.779 2.879 0.029 7 0 "[ . 1 . 2 ]" 1
151 1 17 PHE QB 1 30 TYR H 0.000 . 2.920 2.924 2.839 2.949 0.029 11 0 "[ . 1 . 2 ]" 1
152 1 19 SER HB3 1 30 TYR QD 0.000 . 4.220 2.248 1.785 2.589 . 0 0 "[ . 1 . 2 ]" 1
153 1 19 SER HB2 1 30 TYR QD 0.000 . 4.220 2.498 2.110 3.215 . 0 0 "[ . 1 . 2 ]" 1
154 1 19 SER QB 1 30 TYR QE 0.000 . 3.730 3.367 3.083 3.850 0.120 20 0 "[ . 1 . 2 ]" 1
155 1 20 GLY QA 1 30 TYR QD 0.000 . 2.780 2.698 2.590 2.802 0.022 5 0 "[ . 1 . 2 ]" 1
156 1 20 GLY QA 1 30 TYR QE 0.000 . 3.600 3.291 3.137 3.596 . 0 0 "[ . 1 . 2 ]" 1
157 1 22 CYS HA 1 26 LYS H 0.000 . 4.170 4.025 3.838 4.174 0.004 10 0 "[ . 1 . 2 ]" 1
158 1 2 ALA HA 1 3 CYS H 0.000 . 2.610 2.213 2.134 2.427 . 0 0 "[ . 1 . 2 ]" 1
159 1 3 CYS HA 1 4 TYR H 0.000 . 2.360 2.161 2.140 2.204 . 0 0 "[ . 1 . 2 ]" 1
160 1 4 TYR HA 1 5 SER H 0.000 . 3.280 2.178 2.144 2.227 . 0 0 "[ . 1 . 2 ]" 1
161 1 5 SER HA 1 6 SER H 0.000 . 3.230 2.968 2.725 3.165 . 0 0 "[ . 1 . 2 ]" 1
162 1 5 SER HA 1 7 ASP H 0.000 . 4.370 4.423 4.408 4.439 0.069 10 0 "[ . 1 . 2 ]" 1
163 1 5 SER HA 1 8 CYS H 0.000 . 3.570 3.497 3.452 3.550 . 0 0 "[ . 1 . 2 ]" 1
164 1 6 SER HA 1 7 ASP H 0.000 . 3.730 3.531 3.522 3.543 . 0 0 "[ . 1 . 2 ]" 1
165 1 6 SER QB 1 7 ASP H 0.000 . 3.270 2.713 2.562 3.313 0.043 11 0 "[ . 1 . 2 ]" 1
166 1 6 SER HA 1 9 ARG H 0.000 . 3.600 3.638 3.567 3.669 0.069 9 0 "[ . 1 . 2 ]" 1
167 1 7 ASP HA 1 8 CYS H 0.000 . 3.600 3.525 3.510 3.535 . 0 0 "[ . 1 . 2 ]" 1
168 1 7 ASP HA 1 10 VAL H 0.000 . 3.350 3.404 3.378 3.452 0.102 7 0 "[ . 1 . 2 ]" 1
169 1 8 CYS HA 1 9 ARG H 0.000 . 3.500 3.534 3.510 3.544 0.044 18 0 "[ . 1 . 2 ]" 1
170 1 10 VAL HA 1 13 VAL H 0.000 . 3.240 3.305 3.282 3.329 0.089 11 0 "[ . 1 . 2 ]" 1
171 1 11 LYS HA 1 12 CYS H 0.000 . 3.400 3.491 3.476 3.506 0.106 10 0 "[ . 1 . 2 ]" 1
172 1 11 LYS HA 1 14 ALA H 0.000 . 4.000 3.626 3.544 3.693 . 0 0 "[ . 1 . 2 ]" 1
173 1 12 CYS HA 1 13 VAL H 0.000 . 3.560 3.548 3.538 3.559 . 0 0 "[ . 1 . 2 ]" 1
174 1 12 CYS HA 1 15 MET H 0.000 . 3.720 3.110 3.070 3.249 . 0 0 "[ . 1 . 2 ]" 1
175 1 13 VAL HA 1 14 ALA H 0.000 . 3.500 3.511 3.487 3.518 0.018 12 0 "[ . 1 . 2 ]" 1
176 1 14 ALA HA 1 15 MET H 0.000 . 3.570 3.487 3.466 3.533 . 0 0 "[ . 1 . 2 ]" 1
177 1 17 PHE HA 1 18 SER H 0.000 . 2.700 2.497 2.438 2.573 . 0 0 "[ . 1 . 2 ]" 1
178 1 17 PHE QB 1 18 SER H 0.000 . 2.420 2.270 2.129 2.417 . 0 0 "[ . 1 . 2 ]" 1
179 1 18 SER HA 1 19 SER H 0.000 . 3.180 3.279 3.255 3.307 0.127 18 0 "[ . 1 . 2 ]" 1
180 1 18 SER H 1 31 LYS HA 0.000 . 2.920 2.692 1.951 2.960 0.040 15 0 "[ . 1 . 2 ]" 1
181 1 19 SER HA 1 20 GLY H 0.000 . 2.610 2.613 2.462 2.678 0.068 4 0 "[ . 1 . 2 ]" 1
182 1 20 GLY QA 1 21 LYS H 0.000 . 2.300 2.226 2.174 2.263 . 0 0 "[ . 1 . 2 ]" 1
183 1 20 GLY HA3 1 30 TYR H 0.000 . 3.870 3.908 3.860 3.945 0.075 16 0 "[ . 1 . 2 ]" 1
184 1 20 GLY HA2 1 30 TYR H 0.000 . 3.870 2.920 2.797 3.060 . 0 0 "[ . 1 . 2 ]" 1
185 1 22 CYS HA 1 23 ILE H 0.000 . 2.290 2.142 2.111 2.174 . 0 0 "[ . 1 . 2 ]" 1
186 1 22 CYS HA 1 28 LYS H 0.000 . 4.000 3.369 3.204 3.739 . 0 0 "[ . 1 . 2 ]" 1
187 1 23 ILE H 1 27 CYS HA 0.000 . 3.700 3.698 3.579 3.748 0.048 16 0 "[ . 1 . 2 ]" 1
188 1 25 SER HA 1 26 LYS H 0.000 . 3.260 2.852 2.785 2.932 . 0 0 "[ . 1 . 2 ]" 1
189 1 25 SER QB 1 26 LYS H 0.000 . 3.900 3.862 3.825 4.030 0.130 13 0 "[ . 1 . 2 ]" 1
190 1 26 LYS HA 1 27 CYS H 0.000 . 2.330 2.177 2.115 2.388 0.058 9 0 "[ . 1 . 2 ]" 1
191 1 27 CYS HA 1 28 LYS H 0.000 . 2.310 2.094 2.075 2.130 . 0 0 "[ . 1 . 2 ]" 1
192 1 28 LYS HA 1 29 CYS H 0.000 . 2.410 2.263 2.157 2.360 . 0 0 "[ . 1 . 2 ]" 1
193 1 29 CYS HA 1 30 TYR H 0.000 . 2.280 2.220 2.181 2.252 . 0 0 "[ . 1 . 2 ]" 1
194 1 3 CYS H 1 4 TYR H 0.000 . 5.100 4.422 4.287 4.564 . 0 0 "[ . 1 . 2 ]" 1
195 1 4 TYR H 1 4 TYR QD 0.000 . 3.670 3.338 3.163 3.581 . 0 0 "[ . 1 . 2 ]" 1
196 1 4 TYR H 1 7 ASP H 0.000 . 5.520 4.538 4.405 4.635 . 0 0 "[ . 1 . 2 ]" 1
197 1 4 TYR H 1 8 CYS H 0.000 . 4.080 4.042 3.850 4.111 0.031 13 0 "[ . 1 . 2 ]" 1
198 1 6 SER H 1 7 ASP H 0.000 . 3.350 2.473 2.378 2.586 . 0 0 "[ . 1 . 2 ]" 1
199 1 7 ASP H 1 8 CYS H 0.000 . 2.900 2.485 2.421 2.553 . 0 0 "[ . 1 . 2 ]" 1
200 1 7 ASP H 1 9 ARG H 0.000 . 4.470 4.043 3.684 4.165 . 0 0 "[ . 1 . 2 ]" 1
201 1 8 CYS H 1 10 VAL H 0.000 . 4.260 4.247 4.172 4.279 0.019 18 0 "[ . 1 . 2 ]" 1
202 1 9 ARG H 1 10 VAL H 0.000 . 2.940 2.822 2.669 2.875 . 0 0 "[ . 1 . 2 ]" 1
203 1 10 VAL H 1 11 LYS H 0.000 . 2.940 2.725 2.632 2.801 . 0 0 "[ . 1 . 2 ]" 1
204 1 10 VAL H 1 12 CYS H 0.000 . 4.060 4.005 3.942 4.070 0.010 20 0 "[ . 1 . 2 ]" 1
205 1 11 LYS H 1 12 CYS H 0.000 . 2.740 2.551 2.515 2.594 . 0 0 "[ . 1 . 2 ]" 1
206 1 12 CYS H 1 13 VAL H 0.000 . 2.680 2.440 2.388 2.502 . 0 0 "[ . 1 . 2 ]" 1
207 1 13 VAL H 1 14 ALA H 0.000 . 2.840 2.618 2.513 2.670 . 0 0 "[ . 1 . 2 ]" 1
208 1 13 VAL H 1 15 MET H 0.000 . 3.940 3.922 3.874 4.001 0.061 11 0 "[ . 1 . 2 ]" 1
209 1 14 ALA H 1 15 MET H 0.000 . 2.740 2.377 2.349 2.471 . 0 0 "[ . 1 . 2 ]" 1
210 1 15 MET H 1 16 GLY H 0.000 . 2.610 2.615 2.437 2.635 0.025 7 0 "[ . 1 . 2 ]" 1
211 1 17 PHE QR 1 30 TYR H 0.000 . 3.910 3.872 3.718 3.963 0.053 10 0 "[ . 1 . 2 ]" 1
212 1 17 PHE QR 1 18 SER H 0.000 . 3.750 3.490 3.333 3.590 . 0 0 "[ . 1 . 2 ]" 1
213 1 17 PHE QR 1 31 LYS H 0.000 . 3.430 2.707 2.164 3.070 . 0 0 "[ . 1 . 2 ]" 1
214 1 18 SER H 1 19 SER H 0.000 . 2.510 2.381 2.216 2.518 0.008 15 0 "[ . 1 . 2 ]" 1
215 1 19 SER H 1 30 TYR H 0.000 . 2.980 2.931 2.860 3.003 0.023 2 0 "[ . 1 . 2 ]" 1
216 1 20 GLY H 1 21 LYS H 0.000 . 4.370 4.325 4.189 4.393 0.023 10 0 "[ . 1 . 2 ]" 1
217 1 21 LYS H 1 22 CYS H 0.000 . 4.200 4.317 4.283 4.368 0.168 20 0 "[ . 1 . 2 ]" 1
218 1 21 LYS H 1 30 TYR H 0.000 . 5.000 5.072 5.044 5.112 0.112 2 0 "[ . 1 . 2 ]" 1
219 1 21 LYS H 1 30 TYR QE 0.000 . 3.590 3.187 3.072 3.530 . 0 0 "[ . 1 . 2 ]" 1
220 1 21 LYS H 1 30 TYR QD 0.000 . 3.980 4.010 3.967 4.053 0.073 20 0 "[ . 1 . 2 ]" 1
221 1 22 CYS H 1 23 ILE H 0.000 . 4.310 4.294 4.230 4.390 0.080 9 0 "[ . 1 . 2 ]" 1
222 1 22 CYS H 1 28 LYS H 0.000 . 4.670 4.668 4.592 4.717 0.047 2 0 "[ . 1 . 2 ]" 1
223 1 23 ILE H 1 24 ASN H 0.000 . 4.190 4.100 4.006 4.179 . 0 0 "[ . 1 . 2 ]" 1
224 1 23 ILE H 1 25 SER H 0.000 . 3.800 3.850 3.838 3.865 0.065 20 0 "[ . 1 . 2 ]" 1
225 1 23 ILE H 1 26 LYS H 0.000 . 3.040 2.633 2.535 2.753 . 0 0 "[ . 1 . 2 ]" 1
226 1 24 ASN H 1 25 SER H 0.000 . 3.380 2.983 2.929 3.014 . 0 0 "[ . 1 . 2 ]" 1
227 1 24 ASN H 1 26 LYS H 0.000 . 5.500 4.052 3.967 4.100 . 0 0 "[ . 1 . 2 ]" 1
228 1 25 SER H 1 26 LYS H 0.000 . 3.040 1.923 1.833 1.988 . 0 0 "[ . 1 . 2 ]" 1
229 1 26 LYS H 1 27 CYS H 0.000 . 4.280 4.217 4.098 4.363 0.083 9 0 "[ . 1 . 2 ]" 1
230 1 27 CYS H 1 28 LYS H 0.000 . 4.300 4.451 4.389 4.491 0.191 5 0 "[ . 1 . 2 ]" 1
231 1 28 LYS H 1 29 CYS H 0.000 . 4.500 4.441 4.328 4.504 0.004 9 0 "[ . 1 . 2 ]" 1
232 1 30 TYR H 1 30 TYR QD 0.000 . 3.250 2.848 2.581 3.302 0.052 6 0 "[ . 1 . 2 ]" 1
233 1 30 TYR H 1 31 LYS H 0.000 . 3.440 3.534 3.485 3.612 0.172 16 0 "[ . 1 . 2 ]" 1
234 1 30 TYR QD 1 31 LYS H 0.000 . 4.270 4.296 4.218 4.405 0.135 5 0 "[ . 1 . 2 ]" 1
235 1 3 CYS H 1 3 CYS QB 0.000 . 2.620 2.339 2.261 2.529 . 0 0 "[ . 1 . 2 ]" 1
236 1 6 SER H 1 6 SER QB 0.000 . 2.970 2.206 2.111 2.325 . 0 0 "[ . 1 . 2 ]" 1
237 1 6 SER HA 1 8 CYS H 0.000 . 4.750 4.606 4.507 4.703 . 0 0 "[ . 1 . 2 ]" 1
238 1 7 ASP H 1 7 ASP HA 0.000 . 3.010 2.860 2.846 2.876 . 0 0 "[ . 1 . 2 ]" 1
239 1 7 ASP H 1 7 ASP HB3 0.000 . 2.990 3.024 3.002 3.046 0.056 5 0 "[ . 1 . 2 ]" 1
240 1 7 ASP H 1 7 ASP HB2 0.000 . 2.990 2.162 2.137 2.192 . 0 0 "[ . 1 . 2 ]" 1
241 1 8 CYS H 1 8 CYS HA 0.000 . 2.900 2.774 2.757 2.807 . 0 0 "[ . 1 . 2 ]" 1
242 1 8 CYS H 1 8 CYS HB3 0.000 . 2.630 2.600 2.455 2.848 0.218 7 0 "[ . 1 . 2 ]" 1
243 1 8 CYS H 1 8 CYS HB2 0.000 . 2.690 2.416 2.077 2.555 . 0 0 "[ . 1 . 2 ]" 1
244 1 9 ARG H 1 9 ARG HA 0.000 . 2.880 2.774 2.758 2.809 . 0 0 "[ . 1 . 2 ]" 1
245 1 9 ARG QB 1 9 ARG HE 0.000 . 3.800 3.082 1.939 3.820 0.020 13 0 "[ . 1 . 2 ]" 1
246 1 9 ARG H 1 9 ARG QD 0.000 . 4.630 4.464 4.273 4.646 0.016 11 0 "[ . 1 . 2 ]" 1
247 1 9 ARG HA 1 20 GLY H 0.000 . 2.780 2.790 2.760 2.827 0.047 16 0 "[ . 1 . 2 ]" 1
248 1 10 VAL H 1 10 VAL HA 0.000 . 3.030 2.796 2.780 2.815 . 0 0 "[ . 1 . 2 ]" 1
249 1 11 LYS H 1 11 LYS HA 0.000 . 3.010 2.833 2.821 2.842 . 0 0 "[ . 1 . 2 ]" 1
250 1 12 CYS H 1 12 CYS HA 0.000 . 2.940 2.884 2.870 2.896 . 0 0 "[ . 1 . 2 ]" 1
251 1 12 CYS H 1 12 CYS QB 0.000 . 2.440 2.416 2.321 2.470 0.030 16 0 "[ . 1 . 2 ]" 1
252 1 13 VAL H 1 13 VAL HA 0.000 . 3.000 2.818 2.800 2.841 . 0 0 "[ . 1 . 2 ]" 1
253 1 14 ALA H 1 14 ALA HA 0.000 . 2.940 2.898 2.872 2.904 . 0 0 "[ . 1 . 2 ]" 1
254 1 15 MET H 1 15 MET HA 0.000 . 3.100 2.922 2.920 2.925 . 0 0 "[ . 1 . 2 ]" 1
255 1 15 MET H 1 15 MET QB 0.000 . 3.000 2.348 2.308 2.640 . 0 0 "[ . 1 . 2 ]" 1
256 1 15 MET H 1 15 MET QG 0.000 . 2.820 2.800 2.267 2.850 0.030 4 0 "[ . 1 . 2 ]" 1
257 1 17 PHE H 1 17 PHE HA 0.000 . 3.000 2.920 2.916 2.922 . 0 0 "[ . 1 . 2 ]" 1
258 1 17 PHE H 1 17 PHE QB 0.000 . 3.000 2.754 2.737 2.781 . 0 0 "[ . 1 . 2 ]" 1
259 1 18 SER H 1 18 SER QB 0.000 . 2.750 2.402 2.200 2.750 . 0 0 "[ . 1 . 2 ]" 1
260 1 19 SER H 1 19 SER HA 0.000 . 2.800 2.720 2.675 2.780 . 0 0 "[ . 1 . 2 ]" 1
261 1 21 LYS H 1 21 LYS HA 0.000 . 3.080 2.904 2.886 2.940 . 0 0 "[ . 1 . 2 ]" 1
262 1 21 LYS H 1 27 CYS QB 0.000 . 5.000 5.065 5.025 5.155 0.155 9 0 "[ . 1 . 2 ]" 1
263 1 23 ILE H 1 25 SER HA 0.000 . 5.500 4.705 4.604 4.815 . 0 0 "[ . 1 . 2 ]" 1
264 1 24 ASN H 1 24 ASN HA 0.000 . 2.520 2.659 2.652 2.675 0.155 15 0 "[ . 1 . 2 ]" 1
265 1 24 ASN H 1 25 SER HA 0.000 . 5.550 5.258 5.228 5.289 . 0 0 "[ . 1 . 2 ]" 1
266 1 25 SER H 1 25 SER HA 0.000 . 2.700 2.781 2.773 2.792 0.092 20 0 "[ . 1 . 2 ]" 1
267 1 25 SER H 1 25 SER QB 0.000 . 3.210 2.991 2.949 3.217 0.007 13 0 "[ . 1 . 2 ]" 1
268 1 26 LYS H 1 26 LYS HA 0.000 . 3.090 2.919 2.905 2.932 . 0 0 "[ . 1 . 2 ]" 1
269 1 27 CYS H 1 27 CYS HA 0.000 . 3.080 2.845 2.793 2.934 . 0 0 "[ . 1 . 2 ]" 1
270 1 28 LYS H 1 28 LYS HA 0.000 . 3.120 2.943 2.935 2.949 . 0 0 "[ . 1 . 2 ]" 1
271 1 31 LYS H 1 31 LYS HA 0.000 . 2.970 2.762 2.698 2.818 . 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 14
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 4.402
_Distance_constraint_stats_list.Viol_max 0.027
_Distance_constraint_stats_list.Viol_rms 0.0039
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0210
_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 6 SER 0.185 0.027 10 0 "[ . 1 . 2 ]"
1 7 ASP 0.025 0.012 10 0 "[ . 1 . 2 ]"
1 8 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 ARG 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 10 VAL 0.185 0.027 10 0 "[ . 1 . 2 ]"
1 11 LYS 0.025 0.012 10 0 "[ . 1 . 2 ]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 15 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 28 LYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 SER O 1 10 VAL H 1.800 . 2.400 2.243 2.113 2.427 0.027 10 0 "[ . 1 . 2 ]" 2
2 1 6 SER O 1 10 VAL N 2.700 2.400 3.300 3.172 3.053 3.323 0.023 20 0 "[ . 1 . 2 ]" 2
3 1 7 ASP O 1 11 LYS H 1.800 . 2.400 2.098 1.947 2.412 0.012 10 0 "[ . 1 . 2 ]" 2
4 1 7 ASP O 1 11 LYS N 2.700 2.400 3.300 3.004 2.847 3.275 . 0 0 "[ . 1 . 2 ]" 2
5 1 8 CYS O 1 12 CYS H 1.800 . 2.400 2.117 2.021 2.272 . 0 0 "[ . 1 . 2 ]" 2
6 1 8 CYS O 1 12 CYS N 2.700 2.400 3.300 2.921 2.819 3.065 . 0 0 "[ . 1 . 2 ]" 2
7 1 9 ARG O 1 13 VAL H 1.800 . 2.400 1.705 1.645 1.853 . 0 0 "[ . 1 . 2 ]" 2
8 1 9 ARG O 1 13 VAL N 2.700 2.400 3.300 2.643 2.576 2.818 . 0 0 "[ . 1 . 2 ]" 2
9 1 11 LYS O 1 15 MET H 1.800 . 2.400 2.306 2.217 2.380 . 0 0 "[ . 1 . 2 ]" 2
10 1 11 LYS O 1 15 MET N 2.700 2.400 3.300 2.997 2.897 3.126 . 0 0 "[ . 1 . 2 ]" 2
11 1 21 LYS H 1 28 LYS O 1.800 . 2.400 1.831 1.707 2.049 . 0 0 "[ . 1 . 2 ]" 2
12 1 21 LYS N 1 28 LYS O 2.700 2.400 3.300 2.736 2.613 2.919 . 0 0 "[ . 1 . 2 ]" 2
13 1 21 LYS O 1 28 LYS H 1.800 . 2.400 1.815 1.629 2.236 . 0 0 "[ . 1 . 2 ]" 2
14 1 21 LYS O 1 28 LYS N 2.700 2.400 3.300 2.756 2.577 3.098 . 0 0 "[ . 1 . 2 ]" 2
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 4:30:21 AM GMT (wattos1)