NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
637183 |
6dhr   |
30470 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6dhr
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 286
_Distance_constraint_stats_list.Viol_count 200
_Distance_constraint_stats_list.Viol_total 129.010
_Distance_constraint_stats_list.Viol_max 0.140
_Distance_constraint_stats_list.Viol_rms 0.0080
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0011
_Distance_constraint_stats_list.Viol_average_violations_only 0.0323
_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 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.293 0.053 17 0 "[ . 1 . 2]"
1 3 PRO 0.103 0.049 20 0 "[ . 1 . 2]"
1 4 ILE 0.484 0.062 9 0 "[ . 1 . 2]"
1 5 CYS 0.291 0.057 14 0 "[ . 1 . 2]"
1 6 GLY 0.270 0.048 20 0 "[ . 1 . 2]"
1 7 GLU 1.199 0.140 16 0 "[ . 1 . 2]"
1 8 THR 1.963 0.140 16 0 "[ . 1 . 2]"
1 9 CYS 0.580 0.076 11 0 "[ . 1 . 2]"
1 10 LEU 1.176 0.091 10 0 "[ . 1 . 2]"
1 11 LEU 0.352 0.122 20 0 "[ . 1 . 2]"
1 12 GLY 0.265 0.124 20 0 "[ . 1 . 2]"
1 13 LYS 0.547 0.124 20 0 "[ . 1 . 2]"
1 14 CYS 0.162 0.054 15 0 "[ . 1 . 2]"
1 15 TYR 0.025 0.025 18 0 "[ . 1 . 2]"
1 16 THR 0.279 0.042 5 0 "[ . 1 . 2]"
1 17 PRO 0.061 0.021 3 0 "[ . 1 . 2]"
1 18 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.443 0.054 13 0 "[ . 1 . 2]"
1 20 SER 0.012 0.007 11 0 "[ . 1 . 2]"
1 21 CYS 0.026 0.007 13 0 "[ . 1 . 2]"
1 22 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 ARG 0.764 0.086 7 0 "[ . 1 . 2]"
1 24 PRO 0.858 0.091 10 0 "[ . 1 . 2]"
1 25 VAL 0.001 0.001 1 0 "[ . 1 . 2]"
1 26 CYS 0.494 0.057 14 0 "[ . 1 . 2]"
1 27 TYR 0.213 0.053 17 0 "[ . 1 . 2]"
1 28 LYS 1.216 0.119 13 0 "[ . 1 . 2]"
1 29 ASN 0.347 0.119 13 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 LEU HA 1 3 PRO HD2 2.495 . 3.190 2.544 2.242 3.196 0.006 3 0 "[ . 1 . 2]" 1
2 1 2 LEU HA 1 3 PRO HD3 2.595 . 3.390 2.211 1.903 2.458 . 0 0 "[ . 1 . 2]" 1
3 1 4 ILE H 1 5 CYS H 2.730 . 3.660 2.484 1.884 2.804 . 0 0 "[ . 1 . 2]" 1
4 1 5 CYS H 1 6 GLY H 2.595 . 3.390 2.608 2.340 2.796 . 0 0 "[ . 1 . 2]" 1
5 1 6 GLY H 1 7 GLU H 2.645 . 3.490 2.601 2.286 3.300 . 0 0 "[ . 1 . 2]" 1
6 1 7 GLU HA 1 8 THR H 2.375 . 2.950 2.331 2.192 2.460 . 0 0 "[ . 1 . 2]" 1
7 1 8 THR H 1 8 THR HB 2.920 . 4.040 3.650 3.495 3.808 . 0 0 "[ . 1 . 2]" 1
8 1 8 THR HA 1 9 CYS H 2.435 . 3.070 2.278 2.070 2.575 . 0 0 "[ . 1 . 2]" 1
9 1 8 THR HB 1 9 CYS H 2.460 . 3.120 2.693 2.016 3.167 0.047 15 0 "[ . 1 . 2]" 1
10 1 9 CYS H 1 10 LEU H 2.940 . 4.080 3.484 2.975 3.746 . 0 0 "[ . 1 . 2]" 1
11 1 9 CYS HA 1 10 LEU H 2.480 . 3.160 2.330 2.132 2.561 . 0 0 "[ . 1 . 2]" 1
12 1 10 LEU H 1 11 LEU H 2.690 . 3.580 2.417 2.161 2.830 . 0 0 "[ . 1 . 2]" 1
13 1 11 LEU H 1 12 GLY H 2.660 . 3.520 2.380 2.067 2.628 . 0 0 "[ . 1 . 2]" 1
14 1 12 GLY H 1 13 LYS H 2.785 . 3.770 2.323 1.922 2.640 . 0 0 "[ . 1 . 2]" 1
15 1 13 LYS HA 1 14 CYS H 2.300 . 2.800 2.230 2.128 2.331 . 0 0 "[ . 1 . 2]" 1
16 1 16 THR H 1 16 THR HB 2.580 . 3.360 2.529 2.409 2.742 . 0 0 "[ . 1 . 2]" 1
17 1 16 THR HA 1 17 PRO HD3 2.510 . 3.220 2.202 1.935 2.498 . 0 0 "[ . 1 . 2]" 1
18 1 16 THR HA 1 17 PRO HD2 2.510 . 3.220 2.321 2.068 2.652 . 0 0 "[ . 1 . 2]" 1
19 1 18 GLY H 1 19 CYS H 2.665 . 3.530 2.326 2.119 2.575 . 0 0 "[ . 1 . 2]" 1
20 1 19 CYS HA 1 20 SER H 2.335 . 2.870 2.252 2.035 2.478 . 0 0 "[ . 1 . 2]" 1
21 1 20 SER HA 1 21 CYS H 2.395 . 2.990 2.184 2.072 2.495 . 0 0 "[ . 1 . 2]" 1
22 1 21 CYS HA 1 22 ARG H 2.355 . 2.910 2.122 2.076 2.172 . 0 0 "[ . 1 . 2]" 1
23 1 22 ARG HA 1 23 ARG H 2.285 . 2.770 2.195 2.091 2.382 . 0 0 "[ . 1 . 2]" 1
24 1 23 ARG HA 1 24 PRO HA 2.275 . 2.750 1.958 1.812 2.144 . 0 0 "[ . 1 . 2]" 1
25 1 23 ARG HA 1 25 VAL H 2.650 . 3.500 2.533 2.302 2.745 . 0 0 "[ . 1 . 2]" 1
26 1 25 VAL HA 1 26 CYS H 2.290 . 2.780 2.305 2.169 2.536 . 0 0 "[ . 1 . 2]" 1
27 1 26 CYS HA 1 27 TYR H 2.300 . 2.800 2.176 2.086 2.339 . 0 0 "[ . 1 . 2]" 1
28 1 27 TYR HA 1 28 LYS H 2.340 . 2.880 2.184 2.072 2.405 . 0 0 "[ . 1 . 2]" 1
29 1 29 ASN H 1 29 ASN HA 2.370 . 2.940 2.249 2.220 2.280 . 0 0 "[ . 1 . 2]" 1
30 1 28 LYS HA 1 29 ASN H 2.400 . 3.000 2.108 2.051 2.165 . 0 0 "[ . 1 . 2]" 1
31 1 2 LEU HA 1 2 LEU HG 2.900 . 4.000 3.180 2.539 3.809 . 0 0 "[ . 1 . 2]" 1
32 1 2 LEU H 1 2 LEU MD1 3.470 . 5.140 3.564 2.227 4.181 . 0 0 "[ . 1 . 2]" 1
33 1 2 LEU H 1 2 LEU MD2 3.470 . 5.140 3.494 2.330 4.260 . 0 0 "[ . 1 . 2]" 1
34 1 2 LEU H 1 27 TYR HB3 2.985 . 4.170 3.321 2.567 4.183 0.013 7 0 "[ . 1 . 2]" 1
35 1 2 LEU H 1 27 TYR HA 3.640 . 5.480 4.493 3.601 5.497 0.017 18 0 "[ . 1 . 2]" 1
36 1 2 LEU H 1 27 TYR QD 3.080 . 4.360 3.847 3.115 4.348 . 0 0 "[ . 1 . 2]" 1
37 1 2 LEU H 1 28 LYS H 2.985 . 4.170 3.301 2.750 3.862 . 0 0 "[ . 1 . 2]" 1
38 1 4 ILE H 1 4 ILE MG 2.995 . 4.190 3.787 3.740 3.893 . 0 0 "[ . 1 . 2]" 1
39 1 4 ILE H 1 4 ILE MD 2.680 . 3.560 3.239 3.005 3.560 0.000 20 0 "[ . 1 . 2]" 1
40 1 4 ILE H 1 4 ILE HG12 2.385 . 2.970 2.209 1.957 2.686 . 0 0 "[ . 1 . 2]" 1
41 1 4 ILE HG13 1 4 ILE MG 2.160 . 2.520 2.335 2.308 2.365 . 0 0 "[ . 1 . 2]" 1
42 1 2 LEU HB3 1 4 ILE MD 2.735 . 3.670 2.648 2.421 2.887 . 0 0 "[ . 1 . 2]" 1
43 1 2 LEU HB2 1 4 ILE MD 2.735 . 3.670 2.734 2.261 3.357 . 0 0 "[ . 1 . 2]" 1
44 1 4 ILE HB 1 4 ILE MD 2.600 . 3.400 3.250 3.240 3.260 . 0 0 "[ . 1 . 2]" 1
45 1 3 PRO HD2 1 4 ILE MD 3.025 . 4.250 3.925 3.522 4.225 . 0 0 "[ . 1 . 2]" 1
46 1 4 ILE HA 1 4 ILE MD 2.505 . 3.210 2.112 2.038 2.201 . 0 0 "[ . 1 . 2]" 1
47 1 2 LEU HB2 1 4 ILE H 3.460 . 5.120 3.729 3.183 4.640 . 0 0 "[ . 1 . 2]" 1
48 1 4 ILE H 1 28 LYS HB3 3.220 . 4.640 3.386 3.082 3.799 . 0 0 "[ . 1 . 2]" 1
49 1 2 LEU HB3 1 4 ILE H 3.460 . 5.120 3.830 3.233 4.777 . 0 0 "[ . 1 . 2]" 1
50 1 4 ILE H 1 27 TYR HA 2.995 . 4.190 3.400 2.865 3.900 . 0 0 "[ . 1 . 2]" 1
51 1 4 ILE H 1 28 LYS H 2.900 . 4.000 2.790 2.542 3.088 . 0 0 "[ . 1 . 2]" 1
52 1 5 CYS H 1 5 CYS HB2 2.580 . 3.360 2.571 2.436 2.679 . 0 0 "[ . 1 . 2]" 1
53 1 5 CYS H 1 5 CYS HB3 2.890 . 3.980 3.555 3.495 3.605 . 0 0 "[ . 1 . 2]" 1
54 1 5 CYS HB2 1 6 GLY H 3.100 . 4.400 2.705 2.255 3.189 . 0 0 "[ . 1 . 2]" 1
55 1 5 CYS HB3 1 6 GLY H 3.160 . 4.520 3.850 3.488 4.096 . 0 0 "[ . 1 . 2]" 1
56 1 5 CYS HB3 1 7 GLU HG3 3.245 . 4.690 3.520 2.667 4.631 . 0 0 "[ . 1 . 2]" 1
57 1 5 CYS HB3 1 7 GLU HG2 3.245 . 4.690 3.390 2.289 4.703 0.013 13 0 "[ . 1 . 2]" 1
58 1 5 CYS HB3 1 7 GLU HB2 3.555 . 5.310 3.862 2.808 5.340 0.030 5 0 "[ . 1 . 2]" 1
59 1 5 CYS HB3 1 28 LYS HB2 3.650 . 5.500 4.893 4.509 5.524 0.024 2 0 "[ . 1 . 2]" 1
60 1 5 CYS HB3 1 7 GLU HB3 3.555 . 5.310 4.722 3.780 5.216 . 0 0 "[ . 1 . 2]" 1
61 1 7 GLU H 1 7 GLU HB2 2.880 . 3.960 2.882 2.381 3.842 . 0 0 "[ . 1 . 2]" 1
62 1 7 GLU H 1 7 GLU HB3 2.880 . 3.960 3.487 2.525 3.773 . 0 0 "[ . 1 . 2]" 1
63 1 7 GLU H 1 7 GLU HG2 3.175 . 4.550 2.910 2.020 4.327 . 0 0 "[ . 1 . 2]" 1
64 1 7 GLU H 1 7 GLU HG3 3.175 . 4.550 3.376 2.166 4.552 0.002 20 0 "[ . 1 . 2]" 1
65 1 5 CYS HB3 1 7 GLU H 3.010 . 4.220 3.432 2.812 4.118 . 0 0 "[ . 1 . 2]" 1
66 1 5 CYS HB2 1 7 GLU H 2.930 . 4.060 2.793 2.522 3.608 . 0 0 "[ . 1 . 2]" 1
67 1 5 CYS H 1 7 GLU H 3.460 . 5.120 4.474 4.009 4.863 . 0 0 "[ . 1 . 2]" 1
68 1 8 THR HA 1 8 THR MG 2.545 . 3.290 2.255 2.170 2.338 . 0 0 "[ . 1 . 2]" 1
69 1 8 THR MG 1 25 VAL HA 3.110 . 4.420 2.701 2.114 3.422 . 0 0 "[ . 1 . 2]" 1
70 1 8 THR H 1 8 THR MG 2.760 . 3.720 3.050 2.796 3.287 . 0 0 "[ . 1 . 2]" 1
71 1 7 GLU HB2 1 8 THR H 3.055 . 4.310 3.250 2.451 3.909 . 0 0 "[ . 1 . 2]" 1
72 1 7 GLU HB3 1 8 THR H 3.055 . 4.310 2.750 2.052 3.985 . 0 0 "[ . 1 . 2]" 1
73 1 8 THR MG 1 9 CYS H 2.930 . 4.060 3.495 3.252 3.739 . 0 0 "[ . 1 . 2]" 1
74 1 9 CYS H 1 9 CYS HB3 2.945 . 4.090 3.475 3.066 3.737 . 0 0 "[ . 1 . 2]" 1
75 1 9 CYS H 1 9 CYS HB2 2.945 . 4.090 3.101 2.361 3.895 . 0 0 "[ . 1 . 2]" 1
76 1 9 CYS H 1 25 VAL HA 2.980 . 4.160 2.797 2.367 3.186 . 0 0 "[ . 1 . 2]" 1
77 1 10 LEU HA 1 10 LEU MD2 3.285 . 4.770 2.819 2.046 3.889 . 0 0 "[ . 1 . 2]" 1
78 1 10 LEU HA 1 10 LEU MD1 3.285 . 4.770 3.095 2.009 3.889 . 0 0 "[ . 1 . 2]" 1
79 1 10 LEU HA 1 24 PRO HB2 3.650 . 5.500 4.152 3.002 5.055 . 0 0 "[ . 1 . 2]" 1
80 1 10 LEU HA 1 24 PRO HB3 3.650 . 5.500 3.925 2.463 4.730 . 0 0 "[ . 1 . 2]" 1
81 1 8 THR MG 1 10 LEU H 3.425 . 5.050 5.041 4.627 5.128 0.078 4 0 "[ . 1 . 2]" 1
82 1 9 CYS HB3 1 10 LEU H 3.325 . 4.850 4.325 4.079 4.576 . 0 0 "[ . 1 . 2]" 1
83 1 9 CYS HB2 1 10 LEU H 3.325 . 4.850 4.305 4.054 4.467 . 0 0 "[ . 1 . 2]" 1
84 1 8 THR HB 1 10 LEU H 3.085 . 4.370 3.660 3.061 3.896 . 0 0 "[ . 1 . 2]" 1
85 1 11 LEU H 1 11 LEU HG 2.750 . 3.700 2.950 2.318 3.822 0.122 20 0 "[ . 1 . 2]" 1
86 1 11 LEU H 1 13 LYS H 3.320 . 4.840 3.574 3.192 3.965 . 0 0 "[ . 1 . 2]" 1
87 1 11 LEU HB2 1 12 GLY H 3.150 . 4.500 3.257 2.693 3.841 . 0 0 "[ . 1 . 2]" 1
88 1 11 LEU HB3 1 12 GLY H 3.150 . 4.500 4.070 3.730 4.377 . 0 0 "[ . 1 . 2]" 1
89 1 10 LEU HA 1 12 GLY H 3.305 . 4.810 3.932 3.523 4.390 . 0 0 "[ . 1 . 2]" 1
90 1 9 CYS HA 1 12 GLY H 3.290 . 4.780 3.477 2.655 4.306 . 0 0 "[ . 1 . 2]" 1
91 1 13 LYS H 1 13 LYS HG2 3.445 . 5.090 4.412 2.444 5.038 . 0 0 "[ . 1 . 2]" 1
92 1 13 LYS H 1 13 LYS HG3 3.445 . 5.090 4.550 2.929 5.038 . 0 0 "[ . 1 . 2]" 1
93 1 13 LYS HG2 1 14 CYS H 3.330 . 4.860 3.421 2.395 4.848 . 0 0 "[ . 1 . 2]" 1
94 1 13 LYS HG3 1 14 CYS H 3.330 . 4.860 3.164 2.575 4.832 . 0 0 "[ . 1 . 2]" 1
95 1 13 LYS H 1 13 LYS HB2 2.975 . 4.150 3.143 2.493 3.728 . 0 0 "[ . 1 . 2]" 1
96 1 13 LYS H 1 13 LYS HB3 2.975 . 4.150 2.769 2.505 3.651 . 0 0 "[ . 1 . 2]" 1
97 1 9 CYS HA 1 13 LYS H 3.220 . 4.640 3.735 2.912 4.660 0.020 15 0 "[ . 1 . 2]" 1
98 1 14 CYS H 1 14 CYS HB2 2.935 . 4.070 2.551 2.326 2.849 . 0 0 "[ . 1 . 2]" 1
99 1 14 CYS H 1 14 CYS HB3 2.935 . 4.070 3.200 2.499 3.705 . 0 0 "[ . 1 . 2]" 1
100 1 15 TYR HA 1 15 TYR QD 2.825 . 3.850 2.854 2.412 3.765 . 0 0 "[ . 1 . 2]" 1
101 1 14 CYS HA 1 15 TYR QD 3.075 . 4.350 3.635 3.127 4.087 . 0 0 "[ . 1 . 2]" 1
102 1 16 THR HA 1 16 THR MG 2.450 . 3.100 2.375 2.252 2.502 . 0 0 "[ . 1 . 2]" 1
103 1 16 THR MG 1 17 PRO HD2 2.820 . 3.840 2.511 2.170 2.817 . 0 0 "[ . 1 . 2]" 1
104 1 16 THR MG 1 17 PRO HD3 2.820 . 3.840 3.552 3.311 3.789 . 0 0 "[ . 1 . 2]" 1
105 1 16 THR H 1 16 THR MG 2.960 . 4.120 3.765 3.688 3.877 . 0 0 "[ . 1 . 2]" 1
106 1 16 THR H 1 17 PRO HD2 3.530 . 5.260 5.024 4.787 5.281 0.021 3 0 "[ . 1 . 2]" 1
107 1 14 CYS HA 1 16 THR H 3.170 . 4.540 3.939 3.457 4.416 . 0 0 "[ . 1 . 2]" 1
108 1 15 TYR QD 1 16 THR H 3.270 . 4.740 4.258 3.745 4.765 0.025 18 0 "[ . 1 . 2]" 1
109 1 17 PRO HB2 1 18 GLY H 3.225 . 4.650 3.525 3.112 3.883 . 0 0 "[ . 1 . 2]" 1
110 1 17 PRO HB3 1 18 GLY H 3.225 . 4.650 3.730 3.492 3.963 . 0 0 "[ . 1 . 2]" 1
111 1 17 PRO HA 1 18 GLY H 2.305 . 2.810 2.175 2.117 2.240 . 0 0 "[ . 1 . 2]" 1
112 1 19 CYS HA 1 28 LYS HB2 3.180 . 4.560 3.101 2.839 3.571 . 0 0 "[ . 1 . 2]" 1
113 1 25 VAL MG1 1 26 CYS H 2.580 . 3.360 2.252 1.874 2.489 . 0 0 "[ . 1 . 2]" 1
114 1 25 VAL MG2 1 26 CYS H 3.125 . 4.450 3.985 3.799 4.106 . 0 0 "[ . 1 . 2]" 1
115 1 16 THR MG 1 19 CYS H 3.225 . 4.650 4.008 3.363 4.394 . 0 0 "[ . 1 . 2]" 1
116 1 25 VAL HB 1 26 CYS H 3.345 . 4.890 3.861 3.422 4.014 . 0 0 "[ . 1 . 2]" 1
117 1 19 CYS H 1 19 CYS HB3 2.840 . 3.880 3.040 2.560 3.685 . 0 0 "[ . 1 . 2]" 1
118 1 26 CYS H 1 26 CYS HB3 2.825 . 3.850 3.104 2.440 3.623 . 0 0 "[ . 1 . 2]" 1
119 1 26 CYS H 1 26 CYS HB2 2.825 . 3.850 2.543 2.304 2.913 . 0 0 "[ . 1 . 2]" 1
120 1 19 CYS H 1 19 CYS HB2 2.840 . 3.880 2.724 2.371 3.096 . 0 0 "[ . 1 . 2]" 1
121 1 8 THR HA 1 26 CYS H 2.935 . 4.070 2.698 2.181 3.327 . 0 0 "[ . 1 . 2]" 1
122 1 25 VAL H 1 26 CYS H 3.355 . 4.910 4.484 4.402 4.575 . 0 0 "[ . 1 . 2]" 1
123 1 16 THR HB 1 19 CYS H 3.260 . 4.720 4.468 3.870 4.762 0.042 5 0 "[ . 1 . 2]" 1
124 1 22 ARG H 1 26 CYS HA 2.955 . 4.110 2.831 2.455 3.169 . 0 0 "[ . 1 . 2]" 1
125 1 22 ARG H 1 23 ARG HA 3.325 . 4.850 4.083 3.839 4.327 . 0 0 "[ . 1 . 2]" 1
126 1 22 ARG H 1 27 TYR QD 2.830 . 3.860 3.007 2.625 3.779 . 0 0 "[ . 1 . 2]" 1
127 1 22 ARG H 1 25 VAL H 3.650 . 5.500 3.851 3.656 4.091 . 0 0 "[ . 1 . 2]" 1
128 1 22 ARG H 1 23 ARG H 3.145 . 4.490 3.569 3.243 3.842 . 0 0 "[ . 1 . 2]" 1
129 1 22 ARG H 1 27 TYR H 3.340 . 4.880 3.460 2.986 3.769 . 0 0 "[ . 1 . 2]" 1
130 1 23 ARG H 1 24 PRO HA 3.320 . 4.840 4.517 4.395 4.681 . 0 0 "[ . 1 . 2]" 1
131 1 23 ARG H 1 23 ARG HD2 3.650 . 5.500 4.630 3.959 4.868 . 0 0 "[ . 1 . 2]" 1
132 1 23 ARG H 1 23 ARG HD3 3.650 . 5.500 4.342 3.926 5.026 . 0 0 "[ . 1 . 2]" 1
133 1 23 ARG H 1 23 ARG HG3 3.085 . 4.370 3.168 2.011 4.187 . 0 0 "[ . 1 . 2]" 1
134 1 23 ARG H 1 23 ARG HG2 3.085 . 4.370 2.715 2.065 4.430 0.060 8 0 "[ . 1 . 2]" 1
135 1 23 ARG HB2 1 24 PRO HA 2.750 . 3.700 2.846 1.965 3.786 0.086 7 0 "[ . 1 . 2]" 1
136 1 23 ARG HB3 1 24 PRO HA 2.750 . 3.700 3.092 2.309 3.784 0.084 5 0 "[ . 1 . 2]" 1
137 1 24 PRO HD2 1 25 VAL H 2.935 . 4.070 3.035 2.838 3.187 . 0 0 "[ . 1 . 2]" 1
138 1 24 PRO HD3 1 25 VAL MG2 3.095 . 4.390 3.951 3.664 4.267 . 0 0 "[ . 1 . 2]" 1
139 1 24 PRO HD2 1 25 VAL MG2 2.695 . 3.590 2.388 2.048 2.845 . 0 0 "[ . 1 . 2]" 1
140 1 25 VAL HA 1 25 VAL MG2 2.545 . 3.290 2.467 2.349 2.583 . 0 0 "[ . 1 . 2]" 1
141 1 25 VAL HA 1 25 VAL MG1 2.630 . 3.460 2.418 2.355 2.507 . 0 0 "[ . 1 . 2]" 1
142 1 25 VAL MG1 1 26 CYS HA 3.270 . 4.740 3.902 3.820 4.020 . 0 0 "[ . 1 . 2]" 1
143 1 25 VAL H 1 25 VAL MG2 2.625 . 3.450 2.687 2.349 2.873 . 0 0 "[ . 1 . 2]" 1
144 1 25 VAL H 1 25 VAL MG1 3.115 . 4.430 3.923 3.846 3.980 . 0 0 "[ . 1 . 2]" 1
145 1 25 VAL H 1 25 VAL HB 2.485 . 3.170 2.751 2.629 2.855 . 0 0 "[ . 1 . 2]" 1
146 1 25 VAL H 1 27 TYR QE 3.335 . 4.870 3.503 3.035 4.462 . 0 0 "[ . 1 . 2]" 1
147 1 27 TYR H 1 27 TYR HB3 2.885 . 3.970 3.727 3.650 3.801 . 0 0 "[ . 1 . 2]" 1
148 1 27 TYR H 1 27 TYR HB2 2.475 . 3.150 2.589 2.448 2.721 . 0 0 "[ . 1 . 2]" 1
149 1 27 TYR HB2 1 28 LYS H 3.070 . 4.340 4.038 3.533 4.351 0.011 6 0 "[ . 1 . 2]" 1
150 1 27 TYR HB3 1 28 LYS H 2.715 . 3.630 2.999 2.307 3.530 . 0 0 "[ . 1 . 2]" 1
151 1 21 CYS HA 1 27 TYR H 3.005 . 4.210 3.331 3.044 3.652 . 0 0 "[ . 1 . 2]" 1
152 1 27 TYR H 1 27 TYR QD 2.780 . 3.760 2.921 2.459 3.562 . 0 0 "[ . 1 . 2]" 1
153 1 27 TYR QD 1 28 LYS H 3.290 . 4.780 3.999 3.613 4.432 . 0 0 "[ . 1 . 2]" 1
154 1 25 VAL MG2 1 27 TYR QE 3.040 . 4.280 3.457 3.061 3.616 . 0 0 "[ . 1 . 2]" 1
155 1 22 ARG HB2 1 27 TYR QE 3.290 . 4.780 3.338 2.023 4.646 . 0 0 "[ . 1 . 2]" 1
156 1 22 ARG HB3 1 27 TYR QE 3.290 . 4.780 3.114 2.144 4.072 . 0 0 "[ . 1 . 2]" 1
157 1 22 ARG HB2 1 27 TYR QD 2.950 . 4.100 2.587 1.897 3.468 . 0 0 "[ . 1 . 2]" 1
158 1 22 ARG HB3 1 27 TYR QD 2.950 . 4.100 2.833 1.865 3.774 . 0 0 "[ . 1 . 2]" 1
159 1 25 VAL HB 1 27 TYR QE 2.475 . 3.150 2.131 1.925 2.467 . 0 0 "[ . 1 . 2]" 1
160 1 25 VAL HB 1 27 TYR QD 2.835 . 3.870 3.585 3.144 3.871 0.001 1 0 "[ . 1 . 2]" 1
161 1 3 PRO HD3 1 27 TYR QE 2.670 . 3.540 2.635 2.304 3.520 . 0 0 "[ . 1 . 2]" 1
162 1 3 PRO HD3 1 27 TYR QD 2.830 . 3.860 2.760 2.390 3.324 . 0 0 "[ . 1 . 2]" 1
163 1 21 CYS HA 1 27 TYR QD 3.650 . 5.500 4.457 4.049 5.295 . 0 0 "[ . 1 . 2]" 1
164 1 2 LEU HA 1 27 TYR QE 2.995 . 4.190 3.962 3.358 4.243 0.053 17 0 "[ . 1 . 2]" 1
165 1 2 LEU HA 1 27 TYR QD 2.825 . 3.850 2.784 2.274 3.185 . 0 0 "[ . 1 . 2]" 1
166 1 27 TYR HA 1 27 TYR QE 3.335 . 4.870 4.687 4.500 4.826 . 0 0 "[ . 1 . 2]" 1
167 1 27 TYR HA 1 27 TYR QD 2.790 . 3.780 2.996 2.745 3.214 . 0 0 "[ . 1 . 2]" 1
168 1 4 ILE HG12 1 28 LYS H 3.015 . 4.230 3.580 3.133 4.251 0.021 6 0 "[ . 1 . 2]" 1
169 1 28 LYS H 1 28 LYS HB2 2.815 . 3.830 2.958 2.751 3.269 . 0 0 "[ . 1 . 2]" 1
170 1 28 LYS H 1 28 LYS HB3 2.710 . 3.620 2.559 2.377 2.797 . 0 0 "[ . 1 . 2]" 1
171 1 28 LYS HG2 1 29 ASN H 3.055 . 4.310 3.507 3.170 3.888 . 0 0 "[ . 1 . 2]" 1
172 1 28 LYS HG3 1 29 ASN H 3.055 . 4.310 3.602 3.298 3.895 . 0 0 "[ . 1 . 2]" 1
173 1 28 LYS HB2 1 29 ASN H 3.315 . 4.830 4.358 4.219 4.454 . 0 0 "[ . 1 . 2]" 1
174 1 25 VAL MG1 1 27 TYR QE 2.755 . 3.710 3.121 2.798 3.428 . 0 0 "[ . 1 . 2]" 1
175 1 25 VAL MG1 1 27 TYR QD 2.910 . 4.020 3.529 3.109 3.792 . 0 0 "[ . 1 . 2]" 1
176 1 25 VAL MG1 1 27 TYR H 3.650 . 5.500 4.414 4.054 4.734 . 0 0 "[ . 1 . 2]" 1
177 1 4 ILE MG 1 28 LYS H 3.410 . 5.020 5.007 4.745 5.082 0.062 9 0 "[ . 1 . 2]" 1
178 1 28 LYS HB3 1 29 ASN H 3.440 . 5.080 4.287 4.138 4.409 . 0 0 "[ . 1 . 2]" 1
179 1 22 ARG H 1 25 VAL HB 3.525 . 5.250 4.748 4.526 5.010 . 0 0 "[ . 1 . 2]" 1
180 1 16 THR H 1 17 PRO HD3 3.530 . 5.260 4.551 4.209 4.922 . 0 0 "[ . 1 . 2]" 1
181 1 9 CYS H 1 10 LEU HA 3.460 . 5.120 4.531 4.160 4.975 . 0 0 "[ . 1 . 2]" 1
182 1 4 ILE MD 1 5 CYS H 3.430 . 5.060 4.641 4.538 4.695 . 0 0 "[ . 1 . 2]" 1
183 1 7 GLU H 1 8 THR MG 3.430 . 5.060 4.855 4.089 5.135 0.075 2 0 "[ . 1 . 2]" 1
184 1 8 THR MG 1 26 CYS H 3.345 . 4.890 3.840 3.199 4.548 . 0 0 "[ . 1 . 2]" 1
185 1 11 LEU HG 1 12 GLY H 3.580 . 5.360 4.744 4.205 5.376 0.016 13 0 "[ . 1 . 2]" 1
186 1 12 GLY H 1 13 LYS HB2 3.650 . 5.500 5.157 4.403 5.624 0.124 20 0 "[ . 1 . 2]" 1
187 1 12 GLY H 1 13 LYS HB3 3.650 . 5.500 4.889 4.125 5.593 0.093 15 0 "[ . 1 . 2]" 1
188 1 19 CYS H 1 28 LYS HB2 3.650 . 5.500 5.456 4.866 5.554 0.054 13 0 "[ . 1 . 2]" 1
189 1 4 ILE HB 1 5 CYS H 3.445 . 5.090 2.734 2.329 3.297 . 0 0 "[ . 1 . 2]" 1
190 1 5 CYS HB2 1 26 CYS H 3.375 . 4.950 4.640 4.301 5.006 0.056 17 0 "[ . 1 . 2]" 1
191 1 3 PRO HD2 1 4 ILE H 3.650 . 5.500 4.256 3.687 4.976 . 0 0 "[ . 1 . 2]" 1
192 1 3 PRO HD3 1 4 ILE H 3.650 . 5.500 4.766 4.342 5.245 . 0 0 "[ . 1 . 2]" 1
193 1 10 LEU H 1 12 GLY H 3.385 . 4.970 3.699 3.236 4.306 . 0 0 "[ . 1 . 2]" 1
194 1 10 LEU H 1 13 LYS H 3.650 . 5.500 4.886 4.270 5.523 0.023 2 0 "[ . 1 . 2]" 1
195 1 4 ILE H 1 6 GLY H 3.510 . 5.220 4.125 3.502 4.487 . 0 0 "[ . 1 . 2]" 1
196 1 6 GLY H 1 26 CYS H 3.620 . 5.440 5.084 4.487 5.488 0.048 20 0 "[ . 1 . 2]" 1
197 1 13 LYS H 1 14 CYS H 3.470 . 5.140 4.297 4.071 4.457 . 0 0 "[ . 1 . 2]" 1
198 1 14 CYS H 1 21 CYS H 3.650 . 5.500 4.932 4.355 5.503 0.003 5 0 "[ . 1 . 2]" 1
199 1 19 CYS H 1 20 SER H 3.430 . 5.060 4.342 4.120 4.533 . 0 0 "[ . 1 . 2]" 1
200 1 26 CYS H 1 27 TYR H 3.455 . 5.110 4.420 4.266 4.564 . 0 0 "[ . 1 . 2]" 1
201 1 19 CYS HA 1 28 LYS HB3 3.385 . 4.970 4.596 4.413 4.834 . 0 0 "[ . 1 . 2]" 1
202 1 27 TYR HA 1 28 LYS HB3 3.485 . 5.170 4.528 4.337 4.772 . 0 0 "[ . 1 . 2]" 1
203 1 8 THR HA 1 25 VAL MG1 3.535 . 5.270 3.453 2.865 3.930 . 0 0 "[ . 1 . 2]" 1
204 1 8 THR HA 1 25 VAL HA 3.150 . 4.500 2.193 1.899 2.575 . 0 0 "[ . 1 . 2]" 1
205 1 23 ARG HD2 1 24 PRO HA 3.650 . 5.500 4.764 4.021 5.357 . 0 0 "[ . 1 . 2]" 1
206 1 23 ARG HD3 1 24 PRO HA 3.650 . 5.500 5.076 4.301 5.530 0.030 6 0 "[ . 1 . 2]" 1
207 1 10 LEU HA 1 24 PRO HA 3.105 . 4.410 3.933 2.455 4.501 0.091 10 0 "[ . 1 . 2]" 1
208 1 5 CYS HB2 1 26 CYS HB2 3.200 . 4.600 3.400 2.285 4.657 0.057 14 0 "[ . 1 . 2]" 1
209 1 5 CYS HB2 1 26 CYS HB3 3.200 . 4.600 2.841 2.209 3.366 . 0 0 "[ . 1 . 2]" 1
210 1 14 CYS HA 1 15 TYR H 2.580 . 3.360 2.279 2.119 2.520 . 0 0 "[ . 1 . 2]" 1
211 1 15 TYR H 1 15 TYR QD 2.900 . 4.000 2.595 2.232 3.215 . 0 0 "[ . 1 . 2]" 1
212 1 1 GLY QA 1 27 TYR QD 3.110 . 4.420 3.750 2.972 4.134 . 0 0 "[ . 1 . 2]" 1
213 1 2 LEU H 1 2 LEU QB 2.490 . 3.180 2.467 2.345 2.588 . 0 0 "[ . 1 . 2]" 1
214 1 2 LEU H 1 2 LEU QD 3.000 . 4.200 2.933 2.220 3.582 . 0 0 "[ . 1 . 2]" 1
215 1 2 LEU HA 1 3 PRO QG 3.260 . 4.720 3.941 3.608 4.127 . 0 0 "[ . 1 . 2]" 1
216 1 2 LEU QB 1 2 LEU QD 2.310 . 2.820 1.965 1.889 2.072 . 0 0 "[ . 1 . 2]" 1
217 1 2 LEU QB 1 3 PRO HD2 2.675 . 3.550 2.406 2.040 2.767 . 0 0 "[ . 1 . 2]" 1
218 1 2 LEU QB 1 4 ILE HG13 2.795 . 3.790 3.051 2.769 3.430 . 0 0 "[ . 1 . 2]" 1
219 1 2 LEU QB 1 4 ILE MD 2.455 . 3.110 2.364 2.162 2.718 . 0 0 "[ . 1 . 2]" 1
220 1 2 LEU QD 1 3 PRO HD2 2.650 . 3.500 2.996 2.527 3.549 0.049 20 0 "[ . 1 . 2]" 1
221 1 3 PRO QB 1 27 TYR QD 3.055 . 4.310 3.514 3.153 4.173 . 0 0 "[ . 1 . 2]" 1
222 1 3 PRO QB 1 27 TYR QE 2.905 . 4.010 3.135 2.543 4.016 0.006 9 0 "[ . 1 . 2]" 1
223 1 3 PRO QG 1 27 TYR QE 3.255 . 4.710 3.110 2.031 3.815 . 0 0 "[ . 1 . 2]" 1
224 1 5 CYS HB2 1 26 CYS QB 2.920 . 4.040 2.558 2.039 3.052 . 0 0 "[ . 1 . 2]" 1
225 1 5 CYS HB3 1 7 GLU QB 3.125 . 4.450 3.516 2.779 4.429 . 0 0 "[ . 1 . 2]" 1
226 1 7 GLU H 1 7 GLU QB 2.615 . 3.430 2.616 2.347 3.220 . 0 0 "[ . 1 . 2]" 1
227 1 7 GLU H 1 7 GLU QG 2.860 . 3.920 2.541 1.991 3.387 . 0 0 "[ . 1 . 2]" 1
228 1 7 GLU H 1 26 CYS QB 3.075 . 4.350 2.917 2.102 4.033 . 0 0 "[ . 1 . 2]" 1
229 1 7 GLU QB 1 8 THR H 2.680 . 3.560 2.357 2.034 2.789 . 0 0 "[ . 1 . 2]" 1
230 1 7 GLU QG 1 8 THR H 2.830 . 3.860 3.882 3.648 4.000 0.140 16 0 "[ . 1 . 2]" 1
231 1 7 GLU QG 1 26 CYS QB 3.145 . 4.490 3.323 1.969 4.322 . 0 0 "[ . 1 . 2]" 1
232 1 9 CYS H 1 10 LEU QD 3.395 . 4.990 4.147 2.913 5.066 0.076 11 0 "[ . 1 . 2]" 1
233 1 9 CYS QB 1 10 LEU H 2.980 . 4.160 3.827 3.758 3.992 . 0 0 "[ . 1 . 2]" 1
234 1 9 CYS QB 1 10 LEU HA 3.570 . 5.340 4.591 4.195 5.055 . 0 0 "[ . 1 . 2]" 1
235 1 9 CYS QB 1 12 GLY H 2.790 . 3.780 2.986 2.539 3.642 . 0 0 "[ . 1 . 2]" 1
236 1 9 CYS QB 1 13 LYS H 2.670 . 3.540 3.127 2.285 3.611 0.071 9 0 "[ . 1 . 2]" 1
237 1 10 LEU H 1 10 LEU QB 2.360 . 2.920 2.394 2.194 2.655 . 0 0 "[ . 1 . 2]" 1
238 1 10 LEU H 1 10 LEU QD 3.170 . 4.540 3.050 1.783 3.736 0.017 10 0 "[ . 1 . 2]" 1
239 1 10 LEU HA 1 10 LEU QD 2.710 . 3.620 2.135 2.002 2.798 . 0 0 "[ . 1 . 2]" 1
240 1 10 LEU HA 1 24 PRO QB 3.285 . 4.770 3.561 2.356 4.238 . 0 0 "[ . 1 . 2]" 1
241 1 10 LEU QB 1 11 LEU H 2.470 . 3.140 2.718 2.334 3.142 0.002 6 0 "[ . 1 . 2]" 1
242 1 11 LEU H 1 11 LEU QD 3.165 . 4.530 2.794 1.813 3.415 . 0 0 "[ . 1 . 2]" 1
243 1 11 LEU HA 1 11 LEU QD 2.505 . 3.210 2.280 2.023 2.936 . 0 0 "[ . 1 . 2]" 1
244 1 11 LEU QB 1 13 LYS H 3.220 . 4.640 2.968 2.429 3.632 . 0 0 "[ . 1 . 2]" 1
245 1 13 LYS H 1 13 LYS QB 2.685 . 3.570 2.568 2.373 3.133 . 0 0 "[ . 1 . 2]" 1
246 1 13 LYS H 1 13 LYS QG 3.075 . 4.350 3.956 2.328 4.322 . 0 0 "[ . 1 . 2]" 1
247 1 13 LYS HA 1 21 CYS QB 2.810 . 3.820 3.267 2.475 3.827 0.007 13 0 "[ . 1 . 2]" 1
248 1 13 LYS QB 1 14 CYS H 2.985 . 4.170 3.517 2.379 3.879 . 0 0 "[ . 1 . 2]" 1
249 1 13 LYS QG 1 14 CYS H 3.025 . 4.250 2.774 2.247 4.304 0.054 15 0 "[ . 1 . 2]" 1
250 1 14 CYS H 1 14 CYS QB 2.510 . 3.220 2.389 2.290 2.566 . 0 0 "[ . 1 . 2]" 1
251 1 14 CYS H 1 21 CYS QB 2.930 . 4.060 2.957 2.098 3.831 . 0 0 "[ . 1 . 2]" 1
252 1 14 CYS QB 1 15 TYR H 3.045 . 4.290 3.032 2.299 3.683 . 0 0 "[ . 1 . 2]" 1
253 1 14 CYS QB 1 16 THR H 2.735 . 3.670 3.080 2.229 3.711 0.041 6 0 "[ . 1 . 2]" 1
254 1 14 CYS QB 1 21 CYS H 3.350 . 4.900 4.207 3.136 4.904 0.004 14 0 "[ . 1 . 2]" 1
255 1 15 TYR H 1 15 TYR QB 2.635 . 3.470 2.460 2.344 2.704 . 0 0 "[ . 1 . 2]" 1
256 1 15 TYR QB 1 16 THR H 2.900 . 4.000 3.032 2.554 3.811 . 0 0 "[ . 1 . 2]" 1
257 1 16 THR H 1 17 PRO QD 3.125 . 4.450 4.206 4.004 4.326 . 0 0 "[ . 1 . 2]" 1
258 1 16 THR H 1 19 CYS QB 3.030 . 4.260 3.846 3.408 4.264 0.004 5 0 "[ . 1 . 2]" 1
259 1 16 THR HA 1 17 PRO QG 3.220 . 4.640 3.844 3.786 3.898 . 0 0 "[ . 1 . 2]" 1
260 1 16 THR MG 1 17 PRO QD 2.485 . 3.170 2.454 2.153 2.700 . 0 0 "[ . 1 . 2]" 1
261 1 16 THR MG 1 19 CYS QB 3.250 . 4.700 2.940 2.189 4.072 . 0 0 "[ . 1 . 2]" 1
262 1 17 PRO QB 1 18 GLY H 2.890 . 3.980 3.194 2.971 3.341 . 0 0 "[ . 1 . 2]" 1
263 1 17 PRO QB 1 18 GLY QA 3.420 . 5.040 3.766 3.687 3.834 . 0 0 "[ . 1 . 2]" 1
264 1 19 CYS H 1 19 CYS QB 2.415 . 3.030 2.453 2.267 2.629 . 0 0 "[ . 1 . 2]" 1
265 1 19 CYS QB 1 20 SER H 2.985 . 4.170 3.377 2.299 3.850 . 0 0 "[ . 1 . 2]" 1
266 1 20 SER H 1 20 SER QB 2.690 . 3.580 2.473 2.320 2.818 . 0 0 "[ . 1 . 2]" 1
267 1 20 SER QB 1 21 CYS H 2.800 . 3.800 3.270 2.622 3.807 0.007 11 0 "[ . 1 . 2]" 1
268 1 22 ARG H 1 22 ARG QB 2.640 . 3.480 2.573 2.392 2.758 . 0 0 "[ . 1 . 2]" 1
269 1 22 ARG H 1 22 ARG QG 3.230 . 4.660 3.457 2.650 4.186 . 0 0 "[ . 1 . 2]" 1
270 1 22 ARG H 1 22 ARG QD 3.495 . 5.190 4.286 3.590 4.954 . 0 0 "[ . 1 . 2]" 1
271 1 22 ARG QB 1 25 VAL H 3.255 . 4.710 3.903 3.592 4.195 . 0 0 "[ . 1 . 2]" 1
272 1 22 ARG QB 1 27 TYR QD 2.665 . 3.530 2.024 1.852 2.201 . 0 0 "[ . 1 . 2]" 1
273 1 22 ARG QB 1 27 TYR QE 2.990 . 4.180 2.480 2.010 3.126 . 0 0 "[ . 1 . 2]" 1
274 1 22 ARG QG 1 27 TYR QD 3.005 . 4.210 3.152 2.136 4.045 . 0 0 "[ . 1 . 2]" 1
275 1 22 ARG QG 1 27 TYR QE 3.305 . 4.810 3.615 2.956 4.639 . 0 0 "[ . 1 . 2]" 1
276 1 23 ARG H 1 23 ARG QB 2.740 . 3.680 2.504 2.064 2.740 . 0 0 "[ . 1 . 2]" 1
277 1 23 ARG H 1 23 ARG QG 2.805 . 3.810 2.357 1.989 3.828 0.018 8 0 "[ . 1 . 2]" 1
278 1 23 ARG H 1 23 ARG QD 3.320 . 4.840 3.920 3.747 4.281 . 0 0 "[ . 1 . 2]" 1
279 1 23 ARG HA 1 24 PRO QB 3.210 . 4.620 3.769 3.668 3.900 . 0 0 "[ . 1 . 2]" 1
280 1 23 ARG QB 1 23 ARG QD 2.540 . 3.280 2.128 2.066 2.341 . 0 0 "[ . 1 . 2]" 1
281 1 23 ARG QB 1 23 ARG HE 3.290 . 4.780 3.635 1.985 3.940 . 0 0 "[ . 1 . 2]" 1
282 1 23 ARG QG 1 24 PRO HA 2.970 . 4.140 3.641 1.917 4.179 0.039 6 0 "[ . 1 . 2]" 1
283 1 24 PRO QG 1 25 VAL H 3.330 . 4.860 3.918 3.421 4.471 . 0 0 "[ . 1 . 2]" 1
284 1 26 CYS H 1 26 CYS QB 2.410 . 3.020 2.336 2.242 2.400 . 0 0 "[ . 1 . 2]" 1
285 1 28 LYS HA 1 28 LYS QG 2.725 . 3.650 2.468 2.354 2.581 . 0 0 "[ . 1 . 2]" 1
286 1 28 LYS QG 1 29 ASN QD 3.110 . 4.420 3.923 1.954 4.539 0.119 13 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 8
_Distance_constraint_stats_list.Viol_count 14
_Distance_constraint_stats_list.Viol_total 6.268
_Distance_constraint_stats_list.Viol_max 0.053
_Distance_constraint_stats_list.Viol_rms 0.0079
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0020
_Distance_constraint_stats_list.Viol_average_violations_only 0.0224
_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 9 CYS 0.018 0.013 9 0 "[ . 1 . 2]"
1 20 SER 0.079 0.028 8 0 "[ . 1 . 2]"
1 22 ARG 0.217 0.053 3 0 "[ . 1 . 2]"
1 24 PRO 0.018 0.013 9 0 "[ . 1 . 2]"
1 25 VAL 0.217 0.053 3 0 "[ . 1 . 2]"
1 27 TYR 0.079 0.028 8 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 CYS H 1 24 PRO O 0.000 . 2.000 1.862 1.700 2.013 0.013 9 0 "[ . 1 . 2]" 2
2 1 9 CYS N 1 24 PRO O 0.000 . 3.000 2.764 2.676 2.836 . 0 0 "[ . 1 . 2]" 2
3 1 20 SER H 1 27 TYR O 0.000 . 2.000 1.860 1.680 2.028 0.028 8 0 "[ . 1 . 2]" 2
4 1 20 SER N 1 27 TYR O 0.000 . 3.000 2.748 2.649 2.881 . 0 0 "[ . 1 . 2]" 2
5 1 22 ARG O 1 25 VAL H 0.000 . 2.000 1.943 1.801 2.053 0.053 3 0 "[ . 1 . 2]" 2
6 1 22 ARG O 1 25 VAL N 0.000 . 3.000 2.878 2.762 2.987 . 0 0 "[ . 1 . 2]" 2
7 1 20 SER O 1 27 TYR H 0.000 . 2.000 1.829 1.711 1.962 . 0 0 "[ . 1 . 2]" 2
8 1 20 SER O 1 27 TYR N 0.000 . 3.000 2.787 2.691 2.915 . 0 0 "[ . 1 . 2]" 2
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 3:48:23 PM GMT (wattos1)