NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625720 |
6ena   |
34183 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ena
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 371
_Distance_constraint_stats_list.Viol_count 392
_Distance_constraint_stats_list.Viol_total 322.342
_Distance_constraint_stats_list.Viol_max 0.227
_Distance_constraint_stats_list.Viol_rms 0.0129
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0022
_Distance_constraint_stats_list.Viol_average_violations_only 0.0411
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ILE 0.694 0.059 13 0 "[ . 1 . 2]"
1 4 ALA 0.259 0.036 19 0 "[ . 1 . 2]"
1 5 THR 3.366 0.144 9 0 "[ . 1 . 2]"
1 6 GLY 0.390 0.055 19 0 "[ . 1 . 2]"
1 7 SER 0.022 0.022 7 0 "[ . 1 . 2]"
1 8 PHE 0.116 0.035 18 0 "[ . 1 . 2]"
1 9 CYS 1.140 0.108 18 0 "[ . 1 . 2]"
1 10 THR 0.287 0.091 9 0 "[ . 1 . 2]"
1 11 LEU 0.015 0.012 4 0 "[ . 1 . 2]"
1 12 SER 0.762 0.062 9 0 "[ . 1 . 2]"
1 13 LYS 2.709 0.227 10 0 "[ . 1 . 2]"
1 14 GLY 1.446 0.227 10 0 "[ . 1 . 2]"
1 15 CYS 0.357 0.059 13 0 "[ . 1 . 2]"
1 16 CYS 0.102 0.040 7 0 "[ . 1 . 2]"
1 17 THR 2.490 0.144 9 0 "[ . 1 . 2]"
1 18 LYS 0.365 0.063 5 0 "[ . 1 . 2]"
1 19 ASN 0.606 0.103 12 0 "[ . 1 . 2]"
1 20 CYS 0.533 0.062 9 0 "[ . 1 . 2]"
1 21 GLY 0.360 0.066 5 0 "[ . 1 . 2]"
1 22 TRP 4.062 0.203 20 0 "[ . 1 . 2]"
1 23 ASN 0.000 0.000 9 0 "[ . 1 . 2]"
1 24 PHE 0.254 0.091 9 0 "[ . 1 . 2]"
1 25 LYS 1.560 0.108 18 0 "[ . 1 . 2]"
1 26 CYS 1.313 0.077 16 0 "[ . 1 . 2]"
1 27 ASN 1.054 0.083 15 0 "[ . 1 . 2]"
1 28 HYP 0.817 0.103 20 0 "[ . 1 . 2]"
1 29 HYP 1.081 0.103 20 0 "[ . 1 . 2]"
1 30 ASN 0.110 0.051 4 0 "[ . 1 . 2]"
1 31 GLN 0.250 0.086 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 4 ALA H 1 4 ALA MB 2.530 . 3.260 2.231 2.204 2.254 . 0 0 "[ . 1 . 2]" 1
2 1 5 THR H 1 5 THR MG 2.945 . 4.090 2.240 2.089 2.400 . 0 0 "[ . 1 . 2]" 1
3 1 15 CYS HB3 1 18 LYS H 3.255 . 4.710 3.306 2.989 3.632 . 0 0 "[ . 1 . 2]" 1
4 1 15 CYS H 1 15 CYS HB2 2.700 . 3.600 2.434 2.388 2.516 . 0 0 "[ . 1 . 2]" 1
5 1 10 THR H 1 10 THR MG 2.810 . 3.820 2.942 2.770 3.193 . 0 0 "[ . 1 . 2]" 1
6 1 8 PHE H 1 8 PHE HB2 2.445 . 3.090 2.546 2.468 2.593 . 0 0 "[ . 1 . 2]" 1
7 1 8 PHE H 1 8 PHE HB3 2.445 . 3.090 2.401 2.328 2.476 . 0 0 "[ . 1 . 2]" 1
8 1 16 CYS H 1 16 CYS HB3 2.855 . 3.910 3.592 3.567 3.617 . 0 0 "[ . 1 . 2]" 1
9 1 25 LYS H 1 25 LYS HB3 2.825 . 3.850 3.731 3.661 3.843 . 0 0 "[ . 1 . 2]" 1
10 1 25 LYS H 1 25 LYS HG2 3.425 . 5.050 4.224 4.035 4.738 . 0 0 "[ . 1 . 2]" 1
11 1 16 CYS H 1 16 CYS HB2 2.855 . 3.910 2.544 2.336 2.631 . 0 0 "[ . 1 . 2]" 1
12 1 11 LEU H 1 11 LEU MD1 3.650 . 5.500 4.092 3.812 4.248 . 0 0 "[ . 1 . 2]" 1
13 1 3 ILE MD 1 11 LEU H 3.650 . 5.500 3.773 3.129 4.231 . 0 0 "[ . 1 . 2]" 1
14 1 12 SER H 1 12 SER QB 2.435 . 3.070 2.566 2.475 2.690 . 0 0 "[ . 1 . 2]" 1
15 1 18 LYS H 1 18 LYS HD3 3.515 . 5.230 3.711 2.527 5.285 0.055 17 0 "[ . 1 . 2]" 1
16 1 18 LYS H 1 18 LYS HG2 3.160 . 4.520 3.065 2.838 3.550 . 0 0 "[ . 1 . 2]" 1
17 1 25 LYS H 1 25 LYS HB2 2.945 . 4.090 2.565 2.442 2.748 . 0 0 "[ . 1 . 2]" 1
18 1 20 CYS H 1 20 CYS HB3 2.590 . 3.380 2.571 2.399 2.830 . 0 0 "[ . 1 . 2]" 1
19 1 20 CYS H 1 20 CYS HB2 2.640 . 3.480 3.057 2.849 3.266 . 0 0 "[ . 1 . 2]" 1
20 1 3 ILE H 1 3 ILE HB 2.440 . 3.080 2.547 2.436 2.655 . 0 0 "[ . 1 . 2]" 1
21 1 3 ILE H 1 3 ILE HG12 2.925 . 4.050 3.438 3.307 3.525 . 0 0 "[ . 1 . 2]" 1
22 1 3 ILE H 1 3 ILE MD 2.975 . 4.150 3.621 3.480 3.697 . 0 0 "[ . 1 . 2]" 1
23 1 3 ILE H 1 3 ILE MG 2.965 . 4.130 3.772 3.732 3.800 . 0 0 "[ . 1 . 2]" 1
24 1 3 ILE MG 1 7 SER H 3.085 . 4.370 3.572 3.411 3.984 . 0 0 "[ . 1 . 2]" 1
25 1 3 ILE HA 1 4 ALA H 2.205 . 2.610 2.095 2.057 2.150 . 0 0 "[ . 1 . 2]" 1
26 1 3 ILE HB 1 4 ALA H 3.345 . 4.890 4.176 4.030 4.247 . 0 0 "[ . 1 . 2]" 1
27 1 3 ILE MG 1 4 ALA H 2.675 . 3.550 2.763 2.583 2.875 . 0 0 "[ . 1 . 2]" 1
28 1 3 ILE HG12 1 4 ALA H 3.135 . 4.470 4.468 4.338 4.506 0.036 19 0 "[ . 1 . 2]" 1
29 1 3 ILE MD 1 4 ALA H 3.650 . 5.500 5.175 5.043 5.247 . 0 0 "[ . 1 . 2]" 1
30 1 5 THR H 1 5 THR HB 2.795 . 3.790 3.577 3.530 3.623 . 0 0 "[ . 1 . 2]" 1
31 1 4 ALA MB 1 5 THR H 2.545 . 3.290 2.694 2.539 2.917 . 0 0 "[ . 1 . 2]" 1
32 1 4 ALA HA 1 5 THR H 2.255 . 2.710 2.265 2.207 2.352 . 0 0 "[ . 1 . 2]" 1
33 1 5 THR HB 1 6 GLY H 2.320 . 2.840 2.850 2.709 2.895 0.055 19 0 "[ . 1 . 2]" 1
34 1 5 THR MG 1 6 GLY H 2.945 . 4.090 3.695 3.574 3.802 . 0 0 "[ . 1 . 2]" 1
35 1 8 PHE HA 1 9 CYS H 2.270 . 2.740 2.152 2.117 2.277 . 0 0 "[ . 1 . 2]" 1
36 1 8 PHE HB3 1 9 CYS H 3.105 . 4.410 4.172 4.003 4.304 . 0 0 "[ . 1 . 2]" 1
37 1 8 PHE HB2 1 9 CYS H 3.105 . 4.410 4.161 4.057 4.332 . 0 0 "[ . 1 . 2]" 1
38 1 9 CYS HA 1 10 THR H 2.355 . 2.910 2.242 2.125 2.417 . 0 0 "[ . 1 . 2]" 1
39 1 9 CYS HB3 1 10 THR H 2.955 . 4.110 3.995 3.888 4.139 0.029 3 0 "[ . 1 . 2]" 1
40 1 10 THR MG 1 11 LEU H 3.470 . 5.140 4.116 3.926 4.333 . 0 0 "[ . 1 . 2]" 1
41 1 24 PHE H 1 24 PHE HA 2.305 . 2.810 2.212 2.158 2.248 . 0 0 "[ . 1 . 2]" 1
42 1 24 PHE HA 1 25 LYS H 2.640 . 3.480 2.874 2.595 2.995 . 0 0 "[ . 1 . 2]" 1
43 1 24 PHE HB3 1 25 LYS H 3.615 . 5.430 4.387 4.329 4.442 . 0 0 "[ . 1 . 2]" 1
44 1 24 PHE HB2 1 25 LYS H 3.540 . 5.280 4.149 4.040 4.323 . 0 0 "[ . 1 . 2]" 1
45 1 26 CYS H 1 26 CYS HB3 2.865 . 3.930 3.559 3.513 3.618 . 0 0 "[ . 1 . 2]" 1
46 1 26 CYS H 1 26 CYS HB2 2.450 . 3.100 2.335 2.232 2.411 . 0 0 "[ . 1 . 2]" 1
47 1 26 CYS HB3 1 27 ASN H 2.945 . 4.090 3.305 2.750 3.512 . 0 0 "[ . 1 . 2]" 1
48 1 26 CYS HA 1 27 ASN H 2.290 . 2.780 2.131 2.069 2.203 . 0 0 "[ . 1 . 2]" 1
49 1 27 ASN H 1 27 ASN HB2 2.470 . 3.140 2.539 2.387 2.700 . 0 0 "[ . 1 . 2]" 1
50 1 27 ASN H 1 27 ASN HB3 2.910 . 4.020 3.708 3.624 3.822 . 0 0 "[ . 1 . 2]" 1
51 1 31 GLN H 1 31 GLN QG 3.460 . 5.120 3.106 2.315 3.848 . 0 0 "[ . 1 . 2]" 1
52 1 4 ALA MB 1 6 GLY H 3.650 . 5.500 5.298 5.185 5.433 . 0 0 "[ . 1 . 2]" 1
53 1 23 ASN H 1 23 ASN HB2 2.945 . 4.090 3.618 3.593 3.653 . 0 0 "[ . 1 . 2]" 1
54 1 23 ASN H 1 23 ASN HB3 2.945 . 4.090 2.700 2.578 2.808 . 0 0 "[ . 1 . 2]" 1
55 1 22 TRP H 1 22 TRP HB3 3.000 . 4.200 2.737 2.448 3.066 . 0 0 "[ . 1 . 2]" 1
56 1 22 TRP H 1 22 TRP HB2 2.615 . 3.430 3.521 3.480 3.564 0.134 8 0 "[ . 1 . 2]" 1
57 1 21 GLY H 1 21 GLY HA3 2.370 . 2.940 2.334 2.277 2.427 . 0 0 "[ . 1 . 2]" 1
58 1 19 ASN H 1 19 ASN HB3 2.715 . 3.630 2.661 2.541 2.786 . 0 0 "[ . 1 . 2]" 1
59 1 19 ASN H 1 19 ASN HB2 2.715 . 3.630 3.128 2.943 3.317 . 0 0 "[ . 1 . 2]" 1
60 1 10 THR HB 1 11 LEU H 3.460 . 5.120 3.775 3.396 4.125 . 0 0 "[ . 1 . 2]" 1
61 1 11 LEU HB3 1 12 SER H 3.240 . 4.680 3.065 2.783 3.673 . 0 0 "[ . 1 . 2]" 1
62 1 12 SER H 1 13 LYS QD 3.425 . 5.050 3.692 2.809 5.089 0.039 16 0 "[ . 1 . 2]" 1
63 1 11 LEU HB2 1 12 SER H 3.240 . 4.680 4.029 3.803 4.383 . 0 0 "[ . 1 . 2]" 1
64 1 11 LEU MD1 1 12 SER H 3.650 . 5.500 4.857 3.569 5.343 . 0 0 "[ . 1 . 2]" 1
65 1 11 LEU MD2 1 12 SER H 3.650 . 5.500 3.719 3.446 4.910 . 0 0 "[ . 1 . 2]" 1
66 1 11 LEU HA 1 12 SER H 2.620 . 3.440 2.220 2.157 2.325 . 0 0 "[ . 1 . 2]" 1
67 1 15 CYS HB2 1 16 CYS H 3.245 . 4.690 3.922 3.779 4.005 . 0 0 "[ . 1 . 2]" 1
68 1 15 CYS HB3 1 16 CYS H 2.855 . 3.910 2.888 2.593 3.132 . 0 0 "[ . 1 . 2]" 1
69 1 15 CYS HA 1 16 CYS H 2.315 . 2.830 2.231 2.168 2.280 . 0 0 "[ . 1 . 2]" 1
70 1 16 CYS HB3 1 17 THR H 3.080 . 4.360 3.827 3.527 4.004 . 0 0 "[ . 1 . 2]" 1
71 1 16 CYS HB2 1 17 THR H 3.080 . 4.360 2.813 2.561 3.216 . 0 0 "[ . 1 . 2]" 1
72 1 21 GLY HA3 1 22 TRP H 2.660 . 3.520 2.602 2.418 2.756 . 0 0 "[ . 1 . 2]" 1
73 1 21 GLY HA2 1 22 TRP H 2.415 . 3.030 2.492 2.244 2.666 . 0 0 "[ . 1 . 2]" 1
74 1 25 LYS HA 1 26 CYS H 2.340 . 2.880 2.202 2.118 2.268 . 0 0 "[ . 1 . 2]" 1
75 1 1 GLY QA 1 2 CYS H 2.410 . 3.020 2.208 2.093 2.289 . 0 0 "[ . 1 . 2]" 1
76 1 2 CYS HA 1 3 ILE HG13 3.035 . 4.270 3.634 3.472 3.782 . 0 0 "[ . 1 . 2]" 1
77 1 23 ASN HD22 1 25 LYS HG2 3.650 . 5.500 4.805 4.015 5.149 . 0 0 "[ . 1 . 2]" 1
78 1 12 SER HA 1 20 CYS HB3 2.840 . 3.880 2.381 1.931 3.003 . 0 0 "[ . 1 . 2]" 1
79 1 12 SER HA 1 20 CYS HB2 2.385 . 2.970 2.049 1.886 2.195 . 0 0 "[ . 1 . 2]" 1
80 1 3 ILE H 1 16 CYS H 2.805 . 3.810 3.450 3.316 3.563 . 0 0 "[ . 1 . 2]" 1
81 1 4 ALA MB 1 7 SER H 3.220 . 4.640 3.956 3.623 4.191 . 0 0 "[ . 1 . 2]" 1
82 1 4 ALA MB 1 16 CYS H 3.650 . 5.500 5.158 4.970 5.510 0.010 15 0 "[ . 1 . 2]" 1
83 1 17 THR MG 1 27 ASN H 3.325 . 4.850 4.881 4.775 4.913 0.063 18 0 "[ . 1 . 2]" 1
84 1 5 THR MG 1 16 CYS H 3.615 . 5.430 3.529 3.277 3.741 . 0 0 "[ . 1 . 2]" 1
85 1 16 CYS H 1 17 THR MG 3.650 . 5.500 4.532 4.411 4.670 . 0 0 "[ . 1 . 2]" 1
86 1 5 THR MG 1 17 THR H 2.555 . 3.310 2.783 2.691 2.946 . 0 0 "[ . 1 . 2]" 1
87 1 17 THR H 1 17 THR MG 2.695 . 3.590 2.475 2.274 2.677 . 0 0 "[ . 1 . 2]" 1
88 1 25 LYS HB2 1 26 CYS H 3.020 . 4.240 3.946 3.820 4.085 . 0 0 "[ . 1 . 2]" 1
89 1 9 CYS H 1 25 LYS HB2 3.650 . 5.500 5.548 5.465 5.608 0.108 18 0 "[ . 1 . 2]" 1
90 1 23 ASN HD22 1 25 LYS HB2 2.945 . 4.090 2.075 1.968 2.240 . 0 0 "[ . 1 . 2]" 1
91 1 5 THR HB 1 17 THR H 3.630 . 5.460 5.547 5.487 5.604 0.144 9 0 "[ . 1 . 2]" 1
92 1 5 THR HB 1 26 CYS H 3.535 . 5.270 5.297 4.923 5.347 0.077 16 0 "[ . 1 . 2]" 1
93 1 8 PHE QD 1 24 PHE HB3 2.935 . 4.070 2.761 2.321 3.291 . 0 0 "[ . 1 . 2]" 1
94 1 8 PHE QE 1 24 PHE HB3 2.825 . 3.850 2.494 2.077 2.919 . 0 0 "[ . 1 . 2]" 1
95 1 8 PHE HZ 1 24 PHE HB3 3.450 . 5.100 4.042 3.666 4.299 . 0 0 "[ . 1 . 2]" 1
96 1 5 THR HB 1 26 CYS HB3 2.875 . 3.950 3.919 3.675 3.977 0.027 2 0 "[ . 1 . 2]" 1
97 1 5 THR HB 1 26 CYS HB2 2.820 . 3.840 3.826 3.673 3.879 0.039 9 0 "[ . 1 . 2]" 1
98 1 21 GLY H 1 25 LYS HB2 3.650 . 5.500 4.603 4.329 4.895 . 0 0 "[ . 1 . 2]" 1
99 1 6 GLY H 1 25 LYS HB3 3.650 . 5.500 3.340 3.054 3.667 . 0 0 "[ . 1 . 2]" 1
100 1 6 GLY H 1 26 CYS HB3 3.115 . 4.430 3.890 3.479 4.169 . 0 0 "[ . 1 . 2]" 1
101 1 6 GLY H 1 26 CYS HB2 2.655 . 3.510 2.634 2.139 3.206 . 0 0 "[ . 1 . 2]" 1
102 1 6 GLY H 1 26 CYS HA 3.650 . 5.500 4.425 4.220 4.743 . 0 0 "[ . 1 . 2]" 1
103 1 6 GLY H 1 26 CYS H 2.970 . 4.140 3.087 2.779 3.282 . 0 0 "[ . 1 . 2]" 1
104 1 6 GLY H 1 7 SER H 2.585 . 3.370 2.596 2.461 2.770 . 0 0 "[ . 1 . 2]" 1
105 1 19 ASN HD22 1 29 HYP HA 3.225 . 4.650 4.077 2.795 4.753 0.103 12 0 "[ . 1 . 2]" 1
106 1 19 ASN HD21 1 29 HYP HA 2.965 . 4.130 3.074 2.259 4.157 0.027 6 0 "[ . 1 . 2]" 1
107 1 17 THR HB 1 19 ASN H 3.545 . 5.290 3.262 3.105 3.483 . 0 0 "[ . 1 . 2]" 1
108 1 16 CYS HA 1 18 LYS H 3.275 . 4.750 3.690 3.591 3.948 . 0 0 "[ . 1 . 2]" 1
109 1 17 THR HB 1 27 ASN H 3.650 . 5.500 5.179 4.833 5.354 . 0 0 "[ . 1 . 2]" 1
110 1 7 SER HA 1 8 PHE H 2.395 . 2.990 2.373 2.325 2.421 . 0 0 "[ . 1 . 2]" 1
111 1 10 THR H 1 11 LEU H 2.295 . 2.790 1.940 1.788 2.121 0.012 4 0 "[ . 1 . 2]" 1
112 1 7 SER H 1 26 CYS H 3.230 . 4.660 3.567 3.381 3.798 . 0 0 "[ . 1 . 2]" 1
113 1 7 SER H 1 25 LYS HA 3.650 . 5.500 4.838 4.679 5.208 . 0 0 "[ . 1 . 2]" 1
114 1 7 SER H 1 26 CYS HB3 3.650 . 5.500 4.921 4.772 5.522 0.022 7 0 "[ . 1 . 2]" 1
115 1 3 ILE MD 1 10 THR H 3.080 . 4.360 3.318 2.708 3.906 . 0 0 "[ . 1 . 2]" 1
116 1 2 CYS HB3 1 3 ILE H 2.875 . 3.950 3.764 3.609 3.881 . 0 0 "[ . 1 . 2]" 1
117 1 2 CYS HB2 1 3 ILE H 2.875 . 3.950 2.515 2.277 2.741 . 0 0 "[ . 1 . 2]" 1
118 1 17 THR H 1 26 CYS HB2 3.650 . 5.500 5.398 5.174 5.522 0.022 1 0 "[ . 1 . 2]" 1
119 1 7 SER H 1 26 CYS HB2 2.875 . 3.950 3.219 3.061 3.949 . 0 0 "[ . 1 . 2]" 1
120 1 22 TRP HB2 1 23 ASN H 3.285 . 4.770 4.093 3.830 4.219 . 0 0 "[ . 1 . 2]" 1
121 1 8 PHE HA 1 25 LYS HA 3.250 . 4.700 2.552 2.266 3.071 . 0 0 "[ . 1 . 2]" 1
122 1 8 PHE H 1 25 LYS HA 3.650 . 5.500 4.536 4.392 4.779 . 0 0 "[ . 1 . 2]" 1
123 1 9 CYS HB2 1 10 THR H 2.955 . 4.110 2.872 2.627 3.113 . 0 0 "[ . 1 . 2]" 1
124 1 19 ASN HB3 1 19 ASN HD22 2.945 . 4.090 3.483 3.450 3.503 . 0 0 "[ . 1 . 2]" 1
125 1 30 ASN H 1 31 GLN H 2.835 . 3.870 2.385 1.806 3.896 0.026 9 0 "[ . 1 . 2]" 1
126 1 8 PHE QD 1 9 CYS H 3.520 . 5.240 3.506 3.081 3.809 . 0 0 "[ . 1 . 2]" 1
127 1 9 CYS H 1 24 PHE HB3 2.905 . 4.010 3.287 3.073 3.632 . 0 0 "[ . 1 . 2]" 1
128 1 9 CYS H 1 10 THR MG 3.500 . 5.200 4.672 4.338 5.061 . 0 0 "[ . 1 . 2]" 1
129 1 3 ILE MD 1 9 CYS H 3.650 . 5.500 4.749 4.331 5.531 0.031 7 0 "[ . 1 . 2]" 1
130 1 9 CYS H 1 25 LYS HG2 3.650 . 5.500 4.710 3.996 5.546 0.046 10 0 "[ . 1 . 2]" 1
131 1 24 PHE H 1 25 LYS H 2.590 . 3.380 2.567 2.478 2.635 . 0 0 "[ . 1 . 2]" 1
132 1 18 LYS H 1 18 LYS QE 3.650 . 5.500 4.590 4.027 5.412 . 0 0 "[ . 1 . 2]" 1
133 1 9 CYS H 1 25 LYS HA 2.750 . 3.700 2.824 2.633 3.048 . 0 0 "[ . 1 . 2]" 1
134 1 4 ALA HA 1 16 CYS H 3.290 . 4.780 3.817 3.554 4.317 . 0 0 "[ . 1 . 2]" 1
135 1 3 ILE H 1 4 ALA HA 3.650 . 5.500 5.293 5.150 5.502 0.002 15 0 "[ . 1 . 2]" 1
136 1 3 ILE MD 1 16 CYS H 3.650 . 5.500 5.444 5.274 5.540 0.040 7 0 "[ . 1 . 2]" 1
137 1 3 ILE HG13 1 16 CYS H 3.650 . 5.500 5.280 5.122 5.398 . 0 0 "[ . 1 . 2]" 1
138 1 3 ILE HB 1 16 CYS H 2.860 . 3.920 3.752 3.624 3.944 0.024 1 0 "[ . 1 . 2]" 1
139 1 25 LYS HG2 1 26 CYS H 3.385 . 4.970 4.193 3.880 4.699 . 0 0 "[ . 1 . 2]" 1
140 1 13 LYS H 1 13 LYS QD 2.905 . 4.010 2.237 1.713 3.449 0.087 2 0 "[ . 1 . 2]" 1
141 1 3 ILE MD 1 14 GLY H 3.650 . 5.500 4.229 3.913 4.670 . 0 0 "[ . 1 . 2]" 1
142 1 13 LYS QD 1 14 GLY H 2.790 . 3.780 3.279 2.342 3.919 0.139 12 0 "[ . 1 . 2]" 1
143 1 3 ILE MD 1 8 PHE QD 3.500 . 5.200 4.786 4.424 5.205 0.005 7 0 "[ . 1 . 2]" 1
144 1 23 ASN HD21 1 25 LYS HG2 3.620 . 5.440 5.050 4.494 5.430 . 0 0 "[ . 1 . 2]" 1
145 1 3 ILE HG13 1 4 ALA H 3.535 . 5.270 5.051 4.982 5.094 . 0 0 "[ . 1 . 2]" 1
146 1 11 LEU H 1 12 SER H 3.505 . 5.210 4.307 4.093 4.450 . 0 0 "[ . 1 . 2]" 1
147 1 12 SER H 1 15 CYS H 3.650 . 5.500 5.381 4.870 5.535 0.035 11 0 "[ . 1 . 2]" 1
148 1 17 THR H 1 18 LYS H 2.635 . 3.470 2.536 2.456 2.688 . 0 0 "[ . 1 . 2]" 1
149 1 3 ILE HA 1 16 CYS H 3.535 . 5.270 4.806 4.685 5.077 . 0 0 "[ . 1 . 2]" 1
150 1 12 SER QB 1 20 CYS H 2.735 . 3.670 2.549 2.195 3.240 . 0 0 "[ . 1 . 2]" 1
151 1 12 SER HA 1 20 CYS H 2.505 . 3.210 3.023 2.434 3.272 0.062 9 0 "[ . 1 . 2]" 1
152 1 12 SER QB 1 13 LYS H 2.570 . 3.340 3.255 2.883 3.373 0.033 3 0 "[ . 1 . 2]" 1
153 1 12 SER HA 1 15 CYS H 2.945 . 4.090 3.685 3.313 3.970 . 0 0 "[ . 1 . 2]" 1
154 1 24 PHE HA 1 24 PHE QD 2.850 . 3.900 2.949 2.812 3.092 . 0 0 "[ . 1 . 2]" 1
155 1 12 SER QB 1 19 ASN H 3.650 . 5.500 4.454 3.783 5.160 . 0 0 "[ . 1 . 2]" 1
156 1 8 PHE QE 1 24 PHE HA 3.650 . 5.500 4.872 4.375 5.313 . 0 0 "[ . 1 . 2]" 1
157 1 12 SER H 1 14 GLY H 3.650 . 5.500 4.138 3.710 4.356 . 0 0 "[ . 1 . 2]" 1
158 1 12 SER H 1 13 LYS H 2.730 . 3.660 2.670 2.477 2.879 . 0 0 "[ . 1 . 2]" 1
159 1 13 LYS H 1 14 GLY H 2.750 . 3.700 2.660 2.180 2.836 . 0 0 "[ . 1 . 2]" 1
160 1 13 LYS H 1 13 LYS HB3 2.705 . 3.610 3.053 2.446 3.626 0.016 3 0 "[ . 1 . 2]" 1
161 1 13 LYS H 1 13 LYS HB2 2.705 . 3.610 3.189 2.398 3.668 0.058 13 0 "[ . 1 . 2]" 1
162 1 13 LYS H 1 13 LYS QG 2.605 . 3.410 2.802 1.796 3.424 0.014 11 0 "[ . 1 . 2]" 1
163 1 3 ILE H 1 15 CYS HB2 3.650 . 5.500 5.486 5.274 5.559 0.059 13 0 "[ . 1 . 2]" 1
164 1 15 CYS HB2 1 17 THR H 3.175 . 4.550 3.611 3.376 3.784 . 0 0 "[ . 1 . 2]" 1
165 1 15 CYS HB3 1 17 THR H 2.535 . 3.270 2.786 2.552 3.025 . 0 0 "[ . 1 . 2]" 1
166 1 15 CYS HB2 1 19 ASN H 2.860 . 3.920 2.596 2.317 3.257 . 0 0 "[ . 1 . 2]" 1
167 1 15 CYS HB3 1 19 ASN H 2.930 . 4.060 3.266 2.824 4.039 . 0 0 "[ . 1 . 2]" 1
168 1 19 ASN HD21 1 27 ASN HB3 3.100 . 4.400 3.361 3.026 3.764 . 0 0 "[ . 1 . 2]" 1
169 1 19 ASN HD22 1 27 ASN HB3 2.930 . 4.060 3.451 2.974 4.060 0.000 9 0 "[ . 1 . 2]" 1
170 1 17 THR MG 1 18 LYS H 3.560 . 5.320 4.239 4.093 4.349 . 0 0 "[ . 1 . 2]" 1
171 1 15 CYS HB2 1 18 LYS HA 2.895 . 3.990 2.822 2.102 3.220 . 0 0 "[ . 1 . 2]" 1
172 1 15 CYS H 1 16 CYS H 3.585 . 5.370 4.586 4.532 4.629 . 0 0 "[ . 1 . 2]" 1
173 1 16 CYS H 1 18 LYS H 3.650 . 5.500 3.914 3.776 4.143 . 0 0 "[ . 1 . 2]" 1
174 1 14 GLY H 1 15 CYS H 2.660 . 3.520 2.408 2.212 2.747 . 0 0 "[ . 1 . 2]" 1
175 1 3 ILE H 1 16 CYS HA 3.650 . 5.500 4.600 4.385 4.904 . 0 0 "[ . 1 . 2]" 1
176 1 16 CYS H 1 17 THR H 2.715 . 3.630 2.815 2.725 3.023 . 0 0 "[ . 1 . 2]" 1
177 1 17 THR H 1 19 ASN H 3.420 . 5.040 3.561 3.306 3.736 . 0 0 "[ . 1 . 2]" 1
178 1 15 CYS HA 1 17 THR H 3.220 . 4.640 4.165 4.058 4.527 . 0 0 "[ . 1 . 2]" 1
179 1 13 LYS QG 1 14 GLY H 3.015 . 4.230 3.748 3.128 4.457 0.227 10 0 "[ . 1 . 2]" 1
180 1 23 ASN HB3 1 23 ASN HD21 2.640 . 3.480 2.867 2.803 2.923 . 0 0 "[ . 1 . 2]" 1
181 1 11 LEU H 1 11 LEU MD2 3.650 . 5.500 3.774 2.752 4.004 . 0 0 "[ . 1 . 2]" 1
182 1 26 CYS HB2 1 27 ASN H 3.495 . 5.190 4.208 3.978 4.300 . 0 0 "[ . 1 . 2]" 1
183 1 5 THR H 1 26 CYS HB2 3.630 . 5.460 4.359 4.220 4.587 . 0 0 "[ . 1 . 2]" 1
184 1 19 ASN HB2 1 19 ASN HD22 2.945 . 4.090 3.793 3.724 4.018 . 0 0 "[ . 1 . 2]" 1
185 1 19 ASN H 1 20 CYS H 3.365 . 4.930 4.130 3.863 4.299 . 0 0 "[ . 1 . 2]" 1
186 1 20 CYS HA 1 26 CYS HA 3.115 . 4.430 2.202 1.933 2.531 . 0 0 "[ . 1 . 2]" 1
187 1 20 CYS HA 1 21 GLY H 2.340 . 2.880 2.210 2.150 2.308 . 0 0 "[ . 1 . 2]" 1
188 1 20 CYS HA 1 27 ASN H 2.920 . 4.040 2.833 2.111 3.368 . 0 0 "[ . 1 . 2]" 1
189 1 12 SER H 1 20 CYS H 3.490 . 5.180 4.946 4.242 5.211 0.031 12 0 "[ . 1 . 2]" 1
190 1 20 CYS HB2 1 26 CYS HA 3.650 . 5.500 3.650 2.730 4.387 . 0 0 "[ . 1 . 2]" 1
191 1 12 SER H 1 20 CYS HB2 3.095 . 4.390 4.104 3.392 4.430 0.040 16 0 "[ . 1 . 2]" 1
192 1 12 SER H 1 20 CYS HB3 3.195 . 4.590 3.547 3.159 4.016 . 0 0 "[ . 1 . 2]" 1
193 1 20 CYS HB2 1 21 GLY H 3.525 . 5.250 4.252 4.056 4.438 . 0 0 "[ . 1 . 2]" 1
194 1 20 CYS HB3 1 21 GLY H 3.530 . 5.260 4.169 3.812 4.359 . 0 0 "[ . 1 . 2]" 1
195 1 13 LYS H 1 20 CYS HB2 3.650 . 5.500 5.312 4.909 5.529 0.029 9 0 "[ . 1 . 2]" 1
196 1 11 LEU H 1 20 CYS HB2 3.650 . 5.500 4.764 4.007 5.504 0.004 3 0 "[ . 1 . 2]" 1
197 1 15 CYS H 1 20 CYS HB2 3.650 . 5.500 4.380 3.931 5.175 . 0 0 "[ . 1 . 2]" 1
198 1 20 CYS HA 1 25 LYS H 3.650 . 5.500 4.731 4.292 5.086 . 0 0 "[ . 1 . 2]" 1
199 1 21 GLY HA2 1 27 ASN HD21 3.255 . 4.710 3.345 2.875 4.591 . 0 0 "[ . 1 . 2]" 1
200 1 21 GLY HA2 1 23 ASN H 3.515 . 5.230 3.924 3.631 4.151 . 0 0 "[ . 1 . 2]" 1
201 1 21 GLY HA2 1 27 ASN HD22 3.255 . 4.710 3.877 3.235 4.393 . 0 0 "[ . 1 . 2]" 1
202 1 21 GLY HA3 1 25 LYS H 3.650 . 5.500 3.992 3.358 4.548 . 0 0 "[ . 1 . 2]" 1
203 1 21 GLY H 1 26 CYS HA 2.965 . 4.130 3.368 2.553 3.859 . 0 0 "[ . 1 . 2]" 1
204 1 21 GLY H 1 25 LYS H 2.865 . 3.930 3.197 2.955 3.366 . 0 0 "[ . 1 . 2]" 1
205 1 21 GLY H 1 27 ASN HD22 3.100 . 4.400 3.353 2.762 4.195 . 0 0 "[ . 1 . 2]" 1
206 1 21 GLY H 1 27 ASN HD21 3.100 . 4.400 3.266 2.517 4.035 . 0 0 "[ . 1 . 2]" 1
207 1 21 GLY H 1 27 ASN H 3.205 . 4.610 3.640 3.318 4.038 . 0 0 "[ . 1 . 2]" 1
208 1 21 GLY H 1 25 LYS HB3 3.650 . 5.500 5.394 5.188 5.566 0.066 5 0 "[ . 1 . 2]" 1
209 1 21 GLY H 1 27 ASN HB2 3.350 . 4.900 3.902 3.396 4.389 . 0 0 "[ . 1 . 2]" 1
210 1 22 TRP H 1 22 TRP HD1 2.860 . 3.920 2.260 1.785 3.227 0.015 17 0 "[ . 1 . 2]" 1
211 1 22 TRP H 1 23 ASN H 2.630 . 3.460 2.520 2.383 2.706 . 0 0 "[ . 1 . 2]" 1
212 1 22 TRP HB3 1 24 PHE H 3.650 . 5.500 5.350 5.121 5.489 . 0 0 "[ . 1 . 2]" 1
213 1 23 ASN H 1 24 PHE H 2.550 . 3.300 2.329 2.234 2.461 . 0 0 "[ . 1 . 2]" 1
214 1 23 ASN HB3 1 24 PHE H 3.650 . 5.500 4.286 4.183 4.379 . 0 0 "[ . 1 . 2]" 1
215 1 23 ASN HB2 1 23 ASN HD21 2.640 . 3.480 2.263 2.201 2.316 . 0 0 "[ . 1 . 2]" 1
216 1 23 ASN HB2 1 24 PHE H 3.650 . 5.500 4.295 4.192 4.360 . 0 0 "[ . 1 . 2]" 1
217 1 23 ASN H 1 25 LYS H 3.195 . 4.590 3.550 3.303 3.797 . 0 0 "[ . 1 . 2]" 1
218 1 24 PHE H 1 25 LYS HB2 3.650 . 5.500 4.855 4.663 5.056 . 0 0 "[ . 1 . 2]" 1
219 1 25 LYS H 1 26 CYS H 3.565 . 5.330 4.323 4.243 4.381 . 0 0 "[ . 1 . 2]" 1
220 1 23 ASN HD22 1 25 LYS H 3.270 . 4.740 3.583 3.241 3.896 . 0 0 "[ . 1 . 2]" 1
221 1 5 THR H 1 26 CYS HB3 3.650 . 5.500 4.660 4.453 4.993 . 0 0 "[ . 1 . 2]" 1
222 1 17 THR H 1 26 CYS HB3 3.345 . 4.890 3.901 3.630 4.280 . 0 0 "[ . 1 . 2]" 1
223 1 27 ASN HB2 1 27 ASN HD22 2.915 . 4.030 3.484 3.448 3.773 . 0 0 "[ . 1 . 2]" 1
224 1 27 ASN HB2 1 27 ASN HD21 2.915 . 4.030 2.263 2.145 2.950 . 0 0 "[ . 1 . 2]" 1
225 1 29 HYP HB2 1 30 ASN H 3.175 . 4.550 3.939 3.212 4.601 0.051 4 0 "[ . 1 . 2]" 1
226 1 19 ASN H 1 27 ASN H 3.650 . 5.500 4.312 4.173 4.491 . 0 0 "[ . 1 . 2]" 1
227 1 29 HYP HA 1 30 ASN H 2.425 . 3.050 2.201 2.095 2.960 . 0 0 "[ . 1 . 2]" 1
228 1 19 ASN HD22 1 30 ASN H 3.400 . 5.000 3.834 3.021 4.592 . 0 0 "[ . 1 . 2]" 1
229 1 19 ASN HD21 1 30 ASN H 3.390 . 4.980 3.577 2.683 4.606 . 0 0 "[ . 1 . 2]" 1
230 1 28 HYP HA 1 29 HYP HD1 2.480 . 3.160 3.195 3.045 3.263 0.103 20 0 "[ . 1 . 2]" 1
231 1 2 CYS HA 1 3 ILE H 2.355 . 2.910 2.388 2.271 2.539 . 0 0 "[ . 1 . 2]" 1
232 1 3 ILE H 1 15 CYS HA 2.870 . 3.940 2.701 2.323 2.890 . 0 0 "[ . 1 . 2]" 1
233 1 3 ILE H 1 3 ILE HG13 2.405 . 3.010 2.193 2.020 2.296 . 0 0 "[ . 1 . 2]" 1
234 1 3 ILE HA 1 3 ILE HG13 2.890 . 3.980 3.074 3.007 3.122 . 0 0 "[ . 1 . 2]" 1
235 1 3 ILE HA 1 3 ILE HG12 2.795 . 3.790 2.586 2.523 2.619 . 0 0 "[ . 1 . 2]" 1
236 1 3 ILE HA 1 3 ILE MG 2.460 . 3.120 2.371 2.316 2.434 . 0 0 "[ . 1 . 2]" 1
237 1 3 ILE HA 1 3 ILE MD 2.905 . 4.010 3.868 3.829 3.889 . 0 0 "[ . 1 . 2]" 1
238 1 3 ILE HB 1 3 ILE HG13 2.350 . 2.900 2.483 2.463 2.511 . 0 0 "[ . 1 . 2]" 1
239 1 3 ILE HB 1 3 ILE MD 2.780 . 3.760 2.421 2.385 2.447 . 0 0 "[ . 1 . 2]" 1
240 1 3 ILE HG13 1 3 ILE MG 2.860 . 3.920 3.203 3.191 3.210 . 0 0 "[ . 1 . 2]" 1
241 1 3 ILE HG12 1 3 ILE MG 2.210 . 2.620 2.364 2.289 2.405 . 0 0 "[ . 1 . 2]" 1
242 1 3 ILE MD 1 3 ILE MG 2.350 . 2.900 1.938 1.911 1.969 . 0 0 "[ . 1 . 2]" 1
243 1 5 THR HA 1 5 THR HB 2.340 . 2.880 2.423 2.372 2.459 . 0 0 "[ . 1 . 2]" 1
244 1 5 THR HA 1 5 THR MG 2.420 . 3.040 2.275 2.203 2.350 . 0 0 "[ . 1 . 2]" 1
245 1 5 THR HB 1 7 SER H 3.490 . 5.180 4.849 4.734 4.998 . 0 0 "[ . 1 . 2]" 1
246 1 8 PHE HA 1 8 PHE QD 2.650 . 3.500 2.831 2.643 2.958 . 0 0 "[ . 1 . 2]" 1
247 1 8 PHE QD 1 10 THR MG 3.120 . 4.440 3.510 3.097 3.929 . 0 0 "[ . 1 . 2]" 1
248 1 8 PHE QE 1 10 THR MG 2.745 . 3.690 2.334 2.056 2.784 . 0 0 "[ . 1 . 2]" 1
249 1 8 PHE HZ 1 10 THR MG 2.690 . 3.580 3.093 2.499 3.615 0.035 18 0 "[ . 1 . 2]" 1
250 1 8 PHE HZ 1 24 PHE HB2 3.650 . 5.500 5.196 4.576 5.522 0.022 6 0 "[ . 1 . 2]" 1
251 1 8 PHE HA 1 8 PHE QE 3.340 . 4.880 4.712 4.646 4.781 . 0 0 "[ . 1 . 2]" 1
252 1 9 CYS HA 1 11 LEU H 3.210 . 4.620 3.722 3.228 4.058 . 0 0 "[ . 1 . 2]" 1
253 1 10 THR HA 1 10 THR MG 2.530 . 3.260 2.266 2.231 2.310 . 0 0 "[ . 1 . 2]" 1
254 1 11 LEU HA 1 11 LEU MD1 3.375 . 4.950 3.806 2.132 3.919 . 0 0 "[ . 1 . 2]" 1
255 1 11 LEU HA 1 11 LEU MD2 3.375 . 4.950 2.184 2.082 3.230 . 0 0 "[ . 1 . 2]" 1
256 1 12 SER HA 1 12 SER QB 2.405 . 3.010 2.166 2.148 2.182 . 0 0 "[ . 1 . 2]" 1
257 1 13 LYS HA 1 13 LYS QE 3.650 . 5.500 4.566 3.970 5.510 0.010 11 0 "[ . 1 . 2]" 1
258 1 13 LYS HA 1 13 LYS QD 2.960 . 4.120 3.593 2.905 4.038 . 0 0 "[ . 1 . 2]" 1
259 1 13 LYS HB2 1 13 LYS QE 3.650 . 5.500 3.608 2.035 4.490 . 0 0 "[ . 1 . 2]" 1
260 1 13 LYS HB3 1 13 LYS QE 3.650 . 5.500 3.739 2.031 4.539 . 0 0 "[ . 1 . 2]" 1
261 1 13 LYS HB2 1 14 GLY H 3.285 . 4.770 3.653 2.333 4.346 . 0 0 "[ . 1 . 2]" 1
262 1 13 LYS HB3 1 14 GLY H 3.285 . 4.770 4.126 3.486 4.534 . 0 0 "[ . 1 . 2]" 1
263 1 3 ILE MG 1 16 CYS H 3.500 . 5.200 4.494 4.321 4.827 . 0 0 "[ . 1 . 2]" 1
264 1 17 THR HA 1 17 THR MG 2.555 . 3.310 2.253 2.219 2.309 . 0 0 "[ . 1 . 2]" 1
265 1 17 THR H 1 18 LYS HA 3.605 . 5.410 4.652 4.398 4.838 . 0 0 "[ . 1 . 2]" 1
266 1 18 LYS HA 1 18 LYS QE 3.375 . 4.950 4.046 2.830 4.956 0.006 5 0 "[ . 1 . 2]" 1
267 1 18 LYS HA 1 18 LYS HD3 3.200 . 4.600 2.809 2.013 4.265 . 0 0 "[ . 1 . 2]" 1
268 1 18 LYS HA 1 18 LYS HG2 3.005 . 4.210 2.977 2.400 3.352 . 0 0 "[ . 1 . 2]" 1
269 1 18 LYS HA 1 18 LYS HG3 3.005 . 4.210 3.624 2.903 3.863 . 0 0 "[ . 1 . 2]" 1
270 1 18 LYS H 1 18 LYS HG3 3.160 . 4.520 4.112 2.638 4.537 0.017 14 0 "[ . 1 . 2]" 1
271 1 3 ILE HB 1 15 CYS H 3.650 . 5.500 4.043 3.688 4.336 . 0 0 "[ . 1 . 2]" 1
272 1 18 LYS H 1 19 ASN H 2.670 . 3.540 2.682 2.600 2.819 . 0 0 "[ . 1 . 2]" 1
273 1 19 ASN HA 1 19 ASN HD21 3.565 . 5.330 4.460 4.070 4.551 . 0 0 "[ . 1 . 2]" 1
274 1 19 ASN HD21 1 28 HYP HA 3.650 . 5.500 4.156 3.541 4.689 . 0 0 "[ . 1 . 2]" 1
275 1 19 ASN HD21 1 27 ASN HB2 2.825 . 3.850 2.765 1.924 3.254 . 0 0 "[ . 1 . 2]" 1
276 1 19 ASN HD22 1 27 ASN HB2 2.890 . 3.980 2.683 2.176 3.234 . 0 0 "[ . 1 . 2]" 1
277 1 19 ASN HA 1 20 CYS H 2.390 . 2.980 2.112 2.014 2.172 . 0 0 "[ . 1 . 2]" 1
278 1 22 TRP HB3 1 22 TRP HE3 2.625 . 3.450 3.303 2.376 3.653 0.203 20 0 "[ . 1 . 2]" 1
279 1 22 TRP HA 1 22 TRP HD1 3.460 . 5.120 4.224 4.030 4.375 . 0 0 "[ . 1 . 2]" 1
280 1 21 GLY HA2 1 22 TRP HD1 3.520 . 5.240 4.199 3.509 5.288 0.048 19 0 "[ . 1 . 2]" 1
281 1 22 TRP HA 1 24 PHE H 3.225 . 4.650 3.257 2.979 3.510 . 0 0 "[ . 1 . 2]" 1
282 1 23 ASN HD22 1 25 LYS HB3 2.755 . 3.710 3.458 3.296 3.624 . 0 0 "[ . 1 . 2]" 1
283 1 24 PHE HA 1 24 PHE HB3 2.280 . 2.760 2.563 2.496 2.618 . 0 0 "[ . 1 . 2]" 1
284 1 24 PHE HA 1 24 PHE QE 3.565 . 5.330 4.559 4.456 4.703 . 0 0 "[ . 1 . 2]" 1
285 1 10 THR MG 1 24 PHE QD 3.035 . 4.270 3.556 2.403 4.361 0.091 9 0 "[ . 1 . 2]" 1
286 1 10 THR MG 1 24 PHE QE 3.450 . 5.100 3.913 2.099 5.112 0.012 12 0 "[ . 1 . 2]" 1
287 1 17 THR MG 1 19 ASN H 3.540 . 5.280 4.300 4.140 4.456 . 0 0 "[ . 1 . 2]" 1
288 1 23 ASN HD21 1 25 LYS HB2 3.650 . 5.500 2.977 2.655 3.462 . 0 0 "[ . 1 . 2]" 1
289 1 25 LYS HA 1 25 LYS HD2 3.650 . 5.500 4.600 3.382 4.913 . 0 0 "[ . 1 . 2]" 1
290 1 25 LYS HA 1 25 LYS HD3 3.650 . 5.500 4.346 3.232 4.668 . 0 0 "[ . 1 . 2]" 1
291 1 25 LYS HA 1 25 LYS HG2 2.705 . 3.610 2.692 2.444 3.625 0.015 10 0 "[ . 1 . 2]" 1
292 1 25 LYS HB3 1 25 LYS HE2 3.650 . 5.500 4.287 2.110 4.926 . 0 0 "[ . 1 . 2]" 1
293 1 25 LYS HB2 1 25 LYS HD2 2.850 . 3.900 2.715 2.392 3.677 . 0 0 "[ . 1 . 2]" 1
294 1 25 LYS HB2 1 25 LYS HD3 2.850 . 3.900 2.852 2.401 3.092 . 0 0 "[ . 1 . 2]" 1
295 1 25 LYS HB2 1 25 LYS QZ 3.650 . 5.500 4.230 3.338 4.515 . 0 0 "[ . 1 . 2]" 1
296 1 25 LYS HG2 1 25 LYS QZ 3.650 . 5.500 2.912 1.870 3.817 . 0 0 "[ . 1 . 2]" 1
297 1 25 LYS HB3 1 26 CYS H 2.995 . 4.190 2.864 2.666 3.111 . 0 0 "[ . 1 . 2]" 1
298 1 3 ILE MG 1 26 CYS H 3.650 . 5.500 3.946 3.711 4.481 . 0 0 "[ . 1 . 2]" 1
299 1 3 ILE MG 1 8 PHE H 3.225 . 4.650 4.065 3.806 4.311 . 0 0 "[ . 1 . 2]" 1
300 1 19 ASN HD21 1 27 ASN H 3.495 . 5.190 3.938 2.874 4.412 . 0 0 "[ . 1 . 2]" 1
301 1 19 ASN HD22 1 27 ASN H 3.650 . 5.500 4.552 4.036 4.970 . 0 0 "[ . 1 . 2]" 1
302 1 18 LYS H 1 18 LYS HD2 3.515 . 5.230 4.377 3.045 4.871 . 0 0 "[ . 1 . 2]" 1
303 1 18 LYS HA 1 18 LYS HD2 3.200 . 4.600 3.201 2.138 4.600 0.000 17 0 "[ . 1 . 2]" 1
304 1 25 LYS H 1 25 LYS HG3 3.035 . 4.270 3.239 2.997 4.130 . 0 0 "[ . 1 . 2]" 1
305 1 25 LYS HB3 1 25 LYS HE3 3.650 . 5.500 4.283 2.115 4.842 . 0 0 "[ . 1 . 2]" 1
306 1 16 CYS H 1 26 CYS HB3 3.650 . 5.500 4.049 3.830 5.133 . 0 0 "[ . 1 . 2]" 1
307 1 12 SER HA 1 19 ASN HA 3.330 . 4.860 4.051 3.482 4.665 . 0 0 "[ . 1 . 2]" 1
308 1 3 ILE HB 1 15 CYS HA 2.355 . 2.910 2.094 1.955 2.289 . 0 0 "[ . 1 . 2]" 1
309 1 26 CYS HA 1 27 ASN HB2 3.650 . 5.500 4.386 4.112 4.520 . 0 0 "[ . 1 . 2]" 1
310 1 19 ASN HA 1 27 ASN HB2 3.650 . 5.500 5.413 5.078 5.583 0.083 15 0 "[ . 1 . 2]" 1
311 1 20 CYS HB3 1 26 CYS HA 3.650 . 5.500 4.839 4.069 5.385 . 0 0 "[ . 1 . 2]" 1
312 1 2 CYS H 1 2 CYS QB 2.650 . 3.500 2.840 2.605 3.106 . 0 0 "[ . 1 . 2]" 1
313 1 2 CYS QB 1 3 ILE H 2.465 . 3.130 2.479 2.258 2.688 . 0 0 "[ . 1 . 2]" 1
314 1 2 CYS QB 1 15 CYS H 3.570 . 5.340 4.851 4.701 5.012 . 0 0 "[ . 1 . 2]" 1
315 1 2 CYS QB 1 16 CYS H 2.675 . 3.550 2.874 2.620 3.107 . 0 0 "[ . 1 . 2]" 1
316 1 2 CYS QB 1 16 CYS HA 2.475 . 3.150 2.322 2.175 2.757 . 0 0 "[ . 1 . 2]" 1
317 1 3 ILE H 1 14 GLY QA 3.570 . 5.340 3.702 3.479 3.844 . 0 0 "[ . 1 . 2]" 1
318 1 3 ILE MG 1 7 SER QB 2.470 . 3.140 2.026 1.870 2.367 . 0 0 "[ . 1 . 2]" 1
319 1 3 ILE MD 1 9 CYS QB 3.470 . 5.140 2.812 2.374 3.809 . 0 0 "[ . 1 . 2]" 1
320 1 4 ALA H 1 7 SER QB 3.050 . 4.300 3.598 3.236 3.933 . 0 0 "[ . 1 . 2]" 1
321 1 6 GLY H 1 7 SER QB 3.570 . 5.340 4.640 4.538 4.763 . 0 0 "[ . 1 . 2]" 1
322 1 7 SER H 1 7 SER QB 2.395 . 2.990 2.435 2.380 2.532 . 0 0 "[ . 1 . 2]" 1
323 1 7 SER QB 1 8 PHE H 2.415 . 3.030 2.475 2.386 2.577 . 0 0 "[ . 1 . 2]" 1
324 1 7 SER QB 1 8 PHE QB 3.425 . 5.050 3.933 3.799 4.083 . 0 0 "[ . 1 . 2]" 1
325 1 9 CYS QB 1 10 THR H 2.525 . 3.250 2.808 2.588 3.013 . 0 0 "[ . 1 . 2]" 1
326 1 9 CYS QB 1 11 LEU H 2.710 . 3.620 2.967 2.645 3.344 . 0 0 "[ . 1 . 2]" 1
327 1 10 THR H 1 11 LEU QB 3.145 . 4.490 4.196 3.859 4.485 . 0 0 "[ . 1 . 2]" 1
328 1 11 LEU H 1 11 LEU QB 2.645 . 3.490 2.603 2.512 2.667 . 0 0 "[ . 1 . 2]" 1
329 1 11 LEU H 1 11 LEU QD 3.260 . 4.720 3.477 2.692 3.665 . 0 0 "[ . 1 . 2]" 1
330 1 11 LEU HA 1 11 LEU QD 2.845 . 3.890 2.119 2.074 2.166 . 0 0 "[ . 1 . 2]" 1
331 1 11 LEU QB 1 12 SER H 2.905 . 4.010 2.974 2.717 3.495 . 0 0 "[ . 1 . 2]" 1
332 1 11 LEU QD 1 12 SER H 3.270 . 4.740 3.559 3.378 3.765 . 0 0 "[ . 1 . 2]" 1
333 1 11 LEU QD 1 13 LYS H 3.290 . 4.780 4.161 3.816 4.399 . 0 0 "[ . 1 . 2]" 1
334 1 11 LEU QD 1 14 GLY H 3.620 . 5.440 4.334 3.909 4.877 . 0 0 "[ . 1 . 2]" 1
335 1 13 LYS H 1 13 LYS QB 2.440 . 3.080 2.556 2.365 2.824 . 0 0 "[ . 1 . 2]" 1
336 1 13 LYS QB 1 13 LYS QE 3.315 . 4.830 3.092 2.019 3.856 . 0 0 "[ . 1 . 2]" 1
337 1 13 LYS QB 1 14 GLY H 3.000 . 4.200 3.382 2.306 3.908 . 0 0 "[ . 1 . 2]" 1
338 1 16 CYS H 1 16 CYS QB 2.535 . 3.270 2.494 2.308 2.568 . 0 0 "[ . 1 . 2]" 1
339 1 16 CYS QB 1 17 THR H 2.720 . 3.640 2.741 2.517 2.982 . 0 0 "[ . 1 . 2]" 1
340 1 17 THR H 1 18 LYS QG 3.570 . 5.340 4.846 4.570 5.094 . 0 0 "[ . 1 . 2]" 1
341 1 18 LYS H 1 18 LYS QG 2.740 . 3.680 2.866 2.550 3.012 . 0 0 "[ . 1 . 2]" 1
342 1 18 LYS H 1 18 LYS QD 3.115 . 4.430 3.328 2.504 4.493 0.063 5 0 "[ . 1 . 2]" 1
343 1 18 LYS QB 1 18 LYS QE 3.065 . 4.330 3.460 2.065 3.870 . 0 0 "[ . 1 . 2]" 1
344 1 19 ASN H 1 19 ASN QB 2.435 . 3.070 2.521 2.428 2.650 . 0 0 "[ . 1 . 2]" 1
345 1 19 ASN QB 1 19 ASN HD21 2.400 . 3.000 2.184 2.111 2.222 . 0 0 "[ . 1 . 2]" 1
346 1 19 ASN QB 1 19 ASN HD22 2.665 . 3.530 3.219 3.189 3.275 . 0 0 "[ . 1 . 2]" 1
347 1 19 ASN QB 1 27 ASN H 3.240 . 4.680 3.400 3.105 3.891 . 0 0 "[ . 1 . 2]" 1
348 1 19 ASN QB 1 29 HYP HA 2.990 . 4.180 3.062 2.169 3.780 . 0 0 "[ . 1 . 2]" 1
349 1 19 ASN QB 1 30 ASN H 3.490 . 5.180 4.093 2.112 5.192 0.012 14 0 "[ . 1 . 2]" 1
350 1 21 GLY HA2 1 27 ASN QD 2.960 . 4.120 3.144 2.709 3.995 . 0 0 "[ . 1 . 2]" 1
351 1 21 GLY HA3 1 27 ASN QD 2.720 . 3.640 2.054 1.799 2.668 0.001 10 0 "[ . 1 . 2]" 1
352 1 22 TRP H 1 27 ASN QD 3.570 . 5.340 3.956 3.145 4.856 . 0 0 "[ . 1 . 2]" 1
353 1 23 ASN H 1 23 ASN QB 2.620 . 3.440 2.629 2.524 2.718 . 0 0 "[ . 1 . 2]" 1
354 1 23 ASN QB 1 23 ASN HD21 2.410 . 3.020 2.182 2.141 2.217 . 0 0 "[ . 1 . 2]" 1
355 1 23 ASN QB 1 23 ASN HD22 2.700 . 3.600 3.218 3.209 3.232 . 0 0 "[ . 1 . 2]" 1
356 1 23 ASN QB 1 25 LYS H 3.570 . 5.340 3.908 3.715 4.106 . 0 0 "[ . 1 . 2]" 1
357 1 23 ASN HD21 1 25 LYS QD 2.935 . 4.070 2.623 2.270 3.992 . 0 0 "[ . 1 . 2]" 1
358 1 23 ASN HD22 1 25 LYS QD 3.105 . 4.410 2.979 2.121 4.166 . 0 0 "[ . 1 . 2]" 1
359 1 23 ASN HD22 1 25 LYS QE 3.570 . 5.340 4.550 3.025 5.340 0.000 9 0 "[ . 1 . 2]" 1
360 1 25 LYS H 1 25 LYS QD 3.050 . 4.300 4.113 2.578 4.346 0.046 12 0 "[ . 1 . 2]" 1
361 1 25 LYS H 1 25 LYS QE 3.570 . 5.340 5.101 3.637 5.365 0.025 6 0 "[ . 1 . 2]" 1
362 1 25 LYS HA 1 25 LYS QE 3.570 . 5.340 4.660 3.942 5.166 . 0 0 "[ . 1 . 2]" 1
363 1 25 LYS HB2 1 25 LYS QE 3.210 . 4.620 3.714 2.097 4.043 . 0 0 "[ . 1 . 2]" 1
364 1 25 LYS HB3 1 25 LYS QD 2.615 . 3.430 2.540 2.293 3.464 0.034 16 0 "[ . 1 . 2]" 1
365 1 27 ASN H 1 27 ASN QD 3.570 . 5.340 3.807 2.757 4.091 . 0 0 "[ . 1 . 2]" 1
366 1 27 ASN HA 1 28 HYP HG 3.340 . 4.880 4.635 4.477 4.852 . 0 0 "[ . 1 . 2]" 1
367 1 27 ASN HB2 1 27 ASN QD 2.560 . 3.320 2.234 2.125 2.851 . 0 0 "[ . 1 . 2]" 1
368 1 30 ASN H 1 30 ASN QB 2.660 . 3.520 2.672 2.369 3.042 . 0 0 "[ . 1 . 2]" 1
369 1 31 GLN H 1 31 GLN QB 2.680 . 3.560 2.522 2.371 2.703 . 0 0 "[ . 1 . 2]" 1
370 1 31 GLN H 1 31 GLN QE 3.070 . 4.340 3.767 2.445 4.426 0.086 7 0 "[ . 1 . 2]" 1
371 1 31 GLN QB 1 31 GLN QG 2.115 . 2.430 2.032 1.978 2.091 . 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 24
_Distance_constraint_stats_list.Viol_count 38
_Distance_constraint_stats_list.Viol_total 15.683
_Distance_constraint_stats_list.Viol_max 0.069
_Distance_constraint_stats_list.Viol_rms 0.0076
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0206
_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 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 ALA 0.097 0.033 17 0 "[ . 1 . 2]"
1 7 SER 0.097 0.033 17 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 LEU 0.371 0.069 12 0 "[ . 1 . 2]"
1 12 SER 0.012 0.007 5 0 "[ . 1 . 2]"
1 14 GLY 0.371 0.069 12 0 "[ . 1 . 2]"
1 15 CYS 0.012 0.007 5 0 "[ . 1 . 2]"
1 16 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 GLY 0.036 0.023 5 0 "[ . 1 . 2]"
1 23 ASN 0.269 0.068 15 0 "[ . 1 . 2]"
1 24 PHE 0.005 0.005 6 0 "[ . 1 . 2]"
1 25 LYS 0.300 0.068 15 0 "[ . 1 . 2]"
1 26 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 ASN 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 3 ILE H 1 14 GLY O 0.000 . 2.300 1.744 1.685 1.834 . 0 0 "[ . 1 . 2]" 2
2 1 3 ILE N 1 14 GLY O 0.000 . 3.300 2.725 2.662 2.806 . 0 0 "[ . 1 . 2]" 2
3 1 4 ALA O 1 7 SER H 0.000 . 2.300 2.225 2.088 2.333 0.033 17 0 "[ . 1 . 2]" 2
4 1 4 ALA O 1 7 SER N 0.000 . 3.300 3.141 2.994 3.281 . 0 0 "[ . 1 . 2]" 2
5 1 9 CYS H 1 24 PHE O 0.000 . 2.300 1.836 1.717 2.034 . 0 0 "[ . 1 . 2]" 2
6 1 9 CYS N 1 24 PHE O 0.000 . 3.300 2.785 2.686 2.957 . 0 0 "[ . 1 . 2]" 2
7 1 11 LEU O 1 14 GLY H 0.000 . 2.300 2.299 2.121 2.369 0.069 12 0 "[ . 1 . 2]" 2
8 1 11 LEU O 1 14 GLY N 0.000 . 3.300 3.156 3.006 3.234 . 0 0 "[ . 1 . 2]" 2
9 1 12 SER O 1 15 CYS H 0.000 . 2.300 2.164 2.010 2.307 0.007 5 0 "[ . 1 . 2]" 2
10 1 12 SER O 1 15 CYS N 0.000 . 3.300 3.031 2.926 3.160 . 0 0 "[ . 1 . 2]" 2
11 1 3 ILE O 1 16 CYS H 0.000 . 2.300 1.938 1.820 2.218 . 0 0 "[ . 1 . 2]" 2
12 1 3 ILE O 1 16 CYS N 0.000 . 3.300 2.894 2.767 3.174 . 0 0 "[ . 1 . 2]" 2
13 1 15 CYS O 1 18 LYS H 0.000 . 2.300 2.082 1.910 2.233 . 0 0 "[ . 1 . 2]" 2
14 1 15 CYS O 1 18 LYS N 0.000 . 3.300 2.949 2.815 3.065 . 0 0 "[ . 1 . 2]" 2
15 1 21 GLY H 1 25 LYS O 0.000 . 2.300 2.027 1.804 2.323 0.023 5 0 "[ . 1 . 2]" 2
16 1 21 GLY N 1 25 LYS O 0.000 . 3.300 2.985 2.756 3.303 0.003 5 0 "[ . 1 . 2]" 2
17 1 21 GLY O 1 24 PHE H 0.000 . 2.300 2.081 1.916 2.305 0.005 6 0 "[ . 1 . 2]" 2
18 1 21 GLY O 1 24 PHE N 0.000 . 3.300 2.966 2.803 3.176 . 0 0 "[ . 1 . 2]" 2
19 1 23 ASN OD1 1 25 LYS H 0.000 . 2.300 2.282 2.125 2.368 0.068 15 0 "[ . 1 . 2]" 2
20 1 23 ASN OD1 1 25 LYS N 0.000 . 3.300 3.198 3.082 3.258 . 0 0 "[ . 1 . 2]" 2
21 1 7 SER O 1 26 CYS H 0.000 . 2.300 1.995 1.847 2.186 . 0 0 "[ . 1 . 2]" 2
22 1 7 SER O 1 26 CYS N 0.000 . 3.300 2.935 2.798 3.115 . 0 0 "[ . 1 . 2]" 2
23 1 19 ASN O 1 27 ASN H 0.000 . 2.300 1.923 1.806 2.044 . 0 0 "[ . 1 . 2]" 2
24 1 19 ASN O 1 27 ASN N 0.000 . 3.300 2.859 2.774 2.945 . 0 0 "[ . 1 . 2]" 2
stop_
save_
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