NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449624 |
2p4l   |
15174 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2p4l
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 4
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 5 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 21 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 CYS 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 5 CYS SG 1 19 CYS SG 2.020 . 2.120 2.021 2.017 2.025 . 0 0 "[ . 1 . 2]" 1
2 1 12 CYS SG 1 22 CYS SG 2.020 . 2.120 2.022 2.016 2.027 . 0 0 "[ . 1 . 2]" 1
3 1 18 CYS SG 1 27 CYS SG 2.020 . 2.120 2.017 2.012 2.024 . 0 0 "[ . 1 . 2]" 1
4 1 21 CYS SG 1 38 CYS SG 2.020 . 2.120 2.021 2.015 2.027 . 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 306
_Distance_constraint_stats_list.Viol_count 810
_Distance_constraint_stats_list.Viol_total 1348.508
_Distance_constraint_stats_list.Viol_max 1.209
_Distance_constraint_stats_list.Viol_rms 0.0655
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0110
_Distance_constraint_stats_list.Viol_average_violations_only 0.0832
_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 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 PHE 0.137 0.041 8 0 "[ . 1 . 2]"
1 5 CYS 0.137 0.041 8 0 "[ . 1 . 2]"
1 6 LYS 3.186 0.136 7 0 "[ . 1 . 2]"
1 7 ALA 5.590 0.211 8 0 "[ . 1 . 2]"
1 8 ASP 1.659 0.098 1 0 "[ . 1 . 2]"
1 9 GLU 3.490 0.178 7 0 "[ . 1 . 2]"
1 10 LYS 8.580 0.211 8 0 "[ . 1 . 2]"
1 11 HYP 25.078 1.209 6 20 [*****+*-************]
1 12 CYS 23.862 1.209 6 20 [*****+*-************]
1 13 GLU 0.578 0.104 7 0 "[ . 1 . 2]"
1 14 TYR 2.063 0.151 9 0 "[ . 1 . 2]"
1 15 HIS 2.194 0.235 7 0 "[ . 1 . 2]"
1 16 ALA 3.025 0.151 9 0 "[ . 1 . 2]"
1 17 ASP 0.289 0.042 5 0 "[ . 1 . 2]"
1 18 CYS 2.401 0.097 9 0 "[ . 1 . 2]"
1 19 CYS 2.578 0.173 20 0 "[ . 1 . 2]"
1 20 ASN 3.011 0.173 20 0 "[ . 1 . 2]"
1 21 CYS 1.866 0.162 18 0 "[ . 1 . 2]"
1 22 CYS 1.268 0.235 7 0 "[ . 1 . 2]"
1 23 LEU 1.675 0.140 20 0 "[ . 1 . 2]"
1 24 SER 3.401 0.141 19 0 "[ . 1 . 2]"
1 25 GLY 1.555 0.096 1 0 "[ . 1 . 2]"
1 26 ILE 3.210 0.141 19 0 "[ . 1 . 2]"
1 27 CYS 8.561 0.276 17 0 "[ . 1 . 2]"
1 28 ALA 0.958 0.079 14 0 "[ . 1 . 2]"
1 29 HYP 0.007 0.007 3 0 "[ . 1 . 2]"
1 30 SER 0.075 0.025 12 0 "[ . 1 . 2]"
1 31 THR 1.411 0.147 10 0 "[ . 1 . 2]"
1 32 ASN 1.368 0.110 15 0 "[ . 1 . 2]"
1 33 TRP 5.259 0.170 7 0 "[ . 1 . 2]"
1 34 ILE 3.505 0.238 7 0 "[ . 1 . 2]"
1 35 LEU 3.909 0.238 7 0 "[ . 1 . 2]"
1 36 PRO 0.417 0.130 11 0 "[ . 1 . 2]"
1 37 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 38 CYS 0.476 0.144 7 0 "[ . 1 . 2]"
1 39 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 THR 0.256 0.055 19 0 "[ . 1 . 2]"
1 42 SER 0.009 0.009 20 0 "[ . 1 . 2]"
1 43 PHE 0.923 0.185 12 0 "[ . 1 . 2]"
1 44 PHE 1.442 0.185 12 0 "[ . 1 . 2]"
1 45 LYS 1.827 0.123 20 0 "[ . 1 . 2]"
1 46 ILE 1.198 0.123 20 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 46 ILE H 1 46 ILE HB 0.000 . 3.830 2.399 2.281 2.715 . 0 0 "[ . 1 . 2]" 2
2 1 46 ILE H 1 46 ILE QG 0.000 . 4.820 2.345 1.982 2.977 . 0 0 "[ . 1 . 2]" 2
3 1 46 ILE H 1 46 ILE MD 0.000 . 4.780 3.461 2.744 4.158 . 0 0 "[ . 1 . 2]" 2
4 1 45 LYS H 1 45 LYS QG 0.000 . 4.670 3.391 2.006 4.178 . 0 0 "[ . 1 . 2]" 2
5 1 45 LYS H 1 45 LYS QE 0.000 . 4.460 4.350 3.358 4.521 0.061 20 0 "[ . 1 . 2]" 2
6 1 44 PHE H 1 44 PHE QD 0.000 . 4.280 3.565 1.855 4.345 0.065 15 0 "[ . 1 . 2]" 2
7 1 44 PHE HA 1 44 PHE QD 0.000 . 3.610 2.693 1.912 3.711 0.101 8 0 "[ . 1 . 2]" 2
8 1 43 PHE HA 1 43 PHE QD 0.000 . 3.690 2.699 1.954 3.732 0.042 10 0 "[ . 1 . 2]" 2
9 1 43 PHE H 1 43 PHE QD 0.000 . 4.660 3.434 2.413 4.462 . 0 0 "[ . 1 . 2]" 2
10 1 40 THR HA 1 40 THR MG 0.000 . 3.210 2.476 2.023 3.214 0.004 6 0 "[ . 1 . 2]" 2
11 1 35 LEU H 1 35 LEU QB 0.000 . 3.440 2.240 2.030 3.104 . 0 0 "[ . 1 . 2]" 2
12 1 35 LEU H 1 35 LEU QD 0.000 . 4.210 2.730 1.909 3.681 . 0 0 "[ . 1 . 2]" 2
13 1 34 ILE HA 1 34 ILE QG 0.000 . 3.500 2.959 2.326 3.379 . 0 0 "[ . 1 . 2]" 2
14 1 34 ILE HA 1 34 ILE MD 0.000 . 4.800 3.579 1.985 4.127 . 0 0 "[ . 1 . 2]" 2
15 1 34 ILE H 1 34 ILE HB 0.000 . 3.640 3.070 2.323 3.691 0.051 16 0 "[ . 1 . 2]" 2
16 1 34 ILE H 1 34 ILE MD 0.000 . 3.890 3.577 2.618 3.854 . 0 0 "[ . 1 . 2]" 2
17 1 34 ILE H 1 34 ILE QG 0.000 . 3.740 2.239 1.919 2.637 . 0 0 "[ . 1 . 2]" 2
18 1 34 ILE HB 1 34 ILE MD 0.000 . 3.730 2.405 1.995 3.198 . 0 0 "[ . 1 . 2]" 2
19 1 33 TRP H 1 33 TRP QB 0.000 . 3.510 3.157 2.759 3.352 . 0 0 "[ . 1 . 2]" 2
20 1 31 THR HB 1 31 THR MG 0.000 . 2.600 2.137 2.105 2.154 . 0 0 "[ . 1 . 2]" 2
21 1 26 ILE HA 1 26 ILE QG 0.000 . 3.220 2.126 1.912 2.843 . 0 0 "[ . 1 . 2]" 2
22 1 33 TRP QB 1 33 TRP HE1 0.000 . 3.040 2.457 2.408 2.556 . 0 0 "[ . 1 . 2]" 2
23 1 33 TRP HA 1 33 TRP HD1 0.000 . 3.730 3.787 3.735 3.900 0.170 7 0 "[ . 1 . 2]" 2
24 1 31 THR H 1 31 THR MG 0.000 . 3.830 3.041 1.999 3.744 . 0 0 "[ . 1 . 2]" 2
25 1 30 SER H 1 30 SER QB 0.000 . 3.340 2.533 2.009 2.967 . 0 0 "[ . 1 . 2]" 2
26 1 28 ALA H 1 28 ALA MB 0.000 . 3.440 2.436 2.285 2.606 . 0 0 "[ . 1 . 2]" 2
27 1 28 ALA HA 1 28 ALA MB 0.000 . 2.620 2.125 2.116 2.139 . 0 0 "[ . 1 . 2]" 2
28 1 27 CYS H 1 27 CYS QB 0.000 . 3.120 2.104 1.979 2.225 . 0 0 "[ . 1 . 2]" 2
29 1 26 ILE QG 1 26 ILE MG 0.000 . 2.710 2.182 2.072 2.478 . 0 0 "[ . 1 . 2]" 2
30 1 26 ILE HA 1 26 ILE MD 0.000 . 3.640 3.530 1.856 3.671 0.031 16 0 "[ . 1 . 2]" 2
31 1 26 ILE HB 1 26 ILE MD 0.000 . 3.310 2.258 1.913 3.206 . 0 0 "[ . 1 . 2]" 2
32 1 26 ILE H 1 26 ILE HB 0.000 . 3.230 2.893 2.785 2.941 . 0 0 "[ . 1 . 2]" 2
33 1 26 ILE H 1 26 ILE MG 0.000 . 3.920 3.532 3.435 3.861 . 0 0 "[ . 1 . 2]" 2
34 1 26 ILE H 1 26 ILE MD 0.000 . 5.090 4.456 3.941 4.888 . 0 0 "[ . 1 . 2]" 2
35 1 24 SER H 1 24 SER HA 0.000 . 2.890 2.767 2.732 2.876 . 0 0 "[ . 1 . 2]" 2
36 1 23 LEU H 1 23 LEU MD1 0.000 . 4.040 2.926 1.987 3.564 . 0 0 "[ . 1 . 2]" 2
37 1 23 LEU H 1 23 LEU QB 0.000 . 3.700 2.211 2.016 2.579 . 0 0 "[ . 1 . 2]" 2
38 1 23 LEU H 1 23 LEU HG 0.000 . 3.630 2.787 2.137 3.413 . 0 0 "[ . 1 . 2]" 2
39 1 20 ASN HA 1 20 ASN HD22 0.000 . 5.100 4.571 4.171 4.947 . 0 0 "[ . 1 . 2]" 2
40 1 20 ASN H 1 20 ASN HD22 0.000 . 4.530 3.922 3.773 4.088 . 0 0 "[ . 1 . 2]" 2
41 1 20 ASN H 1 20 ASN HD21 0.000 . 4.200 3.141 2.438 3.969 . 0 0 "[ . 1 . 2]" 2
42 1 20 ASN H 1 20 ASN QB 0.000 . 3.510 2.913 2.633 3.335 . 0 0 "[ . 1 . 2]" 2
43 1 20 ASN QB 1 20 ASN HD22 0.000 . 3.720 3.335 3.295 3.417 . 0 0 "[ . 1 . 2]" 2
44 1 19 CYS H 1 19 CYS QB 0.000 . 3.440 2.291 2.012 2.591 . 0 0 "[ . 1 . 2]" 2
45 1 18 CYS H 1 18 CYS QB 0.000 . 3.680 2.146 2.019 2.381 . 0 0 "[ . 1 . 2]" 2
46 1 17 ASP H 1 17 ASP QB 0.000 . 3.360 2.127 1.998 2.209 . 0 0 "[ . 1 . 2]" 2
47 1 16 ALA H 1 16 ALA HA 0.000 . 3.110 2.975 2.815 3.017 . 0 0 "[ . 1 . 2]" 2
48 1 16 ALA H 1 16 ALA MB 0.000 . 2.650 2.297 2.020 2.484 . 0 0 "[ . 1 . 2]" 2
49 1 15 HIS HA 1 15 HIS HD1 0.000 . 4.230 2.087 1.749 2.817 . 0 0 "[ . 1 . 2]" 2
50 1 14 TYR H 1 14 TYR QD 0.000 . 3.660 2.822 2.205 3.197 . 0 0 "[ . 1 . 2]" 2
51 1 14 TYR HA 1 14 TYR QD 0.000 . 3.230 2.466 2.110 3.032 . 0 0 "[ . 1 . 2]" 2
52 1 14 TYR HA 1 14 TYR QE 0.000 . 4.820 4.512 4.391 4.684 . 0 0 "[ . 1 . 2]" 2
53 1 14 TYR QB 1 14 TYR QE 0.000 . 4.570 3.974 3.959 3.996 . 0 0 "[ . 1 . 2]" 2
54 1 14 TYR H 1 14 TYR QE 0.000 . 4.930 4.410 4.080 4.985 0.055 11 0 "[ . 1 . 2]" 2
55 1 14 TYR H 1 14 TYR QB 0.000 . 3.880 2.425 2.051 2.664 . 0 0 "[ . 1 . 2]" 2
56 1 14 TYR QB 1 14 TYR QD 0.000 . 3.080 2.169 2.137 2.214 . 0 0 "[ . 1 . 2]" 2
57 1 13 GLU H 1 13 GLU QB 0.000 . 3.760 2.223 1.948 2.863 . 0 0 "[ . 1 . 2]" 2
58 1 13 GLU H 1 13 GLU QG 0.000 . 4.600 3.376 1.968 4.012 . 0 0 "[ . 1 . 2]" 2
59 1 10 LYS H 1 10 LYS QB 0.000 . 3.020 2.766 2.527 2.939 . 0 0 "[ . 1 . 2]" 2
60 1 10 LYS H 1 10 LYS QG 0.000 . 4.580 1.841 1.609 2.094 . 0 0 "[ . 1 . 2]" 2
61 1 10 LYS H 1 10 LYS QE 0.000 . 4.270 3.655 1.849 4.232 . 0 0 "[ . 1 . 2]" 2
62 1 10 LYS H 1 10 LYS QD 0.000 . 4.370 2.599 1.770 3.879 . 0 0 "[ . 1 . 2]" 2
63 1 9 GLU H 1 9 GLU HA 0.000 . 2.740 2.359 2.343 2.374 . 0 0 "[ . 1 . 2]" 2
64 1 8 ASP H 1 8 ASP HA 0.000 . 2.870 2.869 2.842 2.892 0.022 17 0 "[ . 1 . 2]" 2
65 1 8 ASP H 1 8 ASP QB 0.000 . 3.560 2.303 2.064 2.604 . 0 0 "[ . 1 . 2]" 2
66 1 7 ALA H 1 7 ALA MB 0.000 . 3.100 2.175 2.057 2.289 . 0 0 "[ . 1 . 2]" 2
67 1 7 ALA HA 1 7 ALA MB 0.000 . 2.600 2.127 2.113 2.155 . 0 0 "[ . 1 . 2]" 2
68 1 6 LYS H 1 6 LYS QB 0.000 . 3.430 2.117 2.057 2.218 . 0 0 "[ . 1 . 2]" 2
69 1 4 PHE HA 1 4 PHE QD 0.000 . 4.020 2.670 1.765 3.713 . 0 0 "[ . 1 . 2]" 2
70 1 9 GLU HA 1 9 GLU QG 0.000 . 3.550 2.361 2.020 3.229 . 0 0 "[ . 1 . 2]" 2
71 1 6 LYS QB 1 6 LYS QE 0.000 . 3.770 2.848 1.796 3.642 . 0 0 "[ . 1 . 2]" 2
72 1 45 LYS QB 1 46 ILE H 0.000 . 4.680 2.741 1.971 4.028 . 0 0 "[ . 1 . 2]" 2
73 1 45 LYS H 1 46 ILE H 0.000 . 4.570 4.271 2.583 4.610 0.040 12 0 "[ . 1 . 2]" 2
74 1 45 LYS HA 1 46 ILE H 0.000 . 3.030 2.727 2.281 3.076 0.046 5 0 "[ . 1 . 2]" 2
75 1 44 PHE QB 1 45 LYS H 0.000 . 4.370 3.106 1.789 4.092 . 0 0 "[ . 1 . 2]" 2
76 1 44 PHE HA 1 45 LYS H 0.000 . 3.150 2.563 2.195 3.087 . 0 0 "[ . 1 . 2]" 2
77 1 44 PHE QD 1 45 LYS H 0.000 . 4.780 3.311 2.180 4.793 0.013 6 0 "[ . 1 . 2]" 2
78 1 44 PHE H 1 45 LYS H 0.000 . 4.520 4.100 2.314 4.636 0.116 20 0 "[ . 1 . 2]" 2
79 1 43 PHE HA 1 44 PHE H 0.000 . 3.380 3.002 2.341 3.565 0.185 12 0 "[ . 1 . 2]" 2
80 1 43 PHE H 1 44 PHE H 0.000 . 3.930 2.810 1.868 3.990 0.060 20 0 "[ . 1 . 2]" 2
81 1 42 SER HA 1 43 PHE H 0.000 . 3.650 2.597 2.203 3.602 . 0 0 "[ . 1 . 2]" 2
82 1 42 SER QB 1 43 PHE H 0.000 . 4.460 3.313 1.951 4.073 . 0 0 "[ . 1 . 2]" 2
83 1 45 LYS QG 1 46 ILE HB 0.000 . 3.510 3.547 3.380 3.633 0.123 20 0 "[ . 1 . 2]" 2
84 1 45 LYS HA 1 46 ILE QG 0.000 . 3.940 3.526 3.173 4.046 0.106 5 0 "[ . 1 . 2]" 2
85 1 39 SER QB 1 40 THR H 0.000 . 5.010 3.782 2.799 4.043 . 0 0 "[ . 1 . 2]" 2
86 1 36 PRO HA 1 37 GLY H 0.000 . 3.180 2.420 2.205 2.688 . 0 0 "[ . 1 . 2]" 2
87 1 36 PRO QB 1 37 GLY H 0.000 . 4.480 3.315 2.118 4.024 . 0 0 "[ . 1 . 2]" 2
88 1 35 LEU QB 1 36 PRO QD 0.000 . 3.670 2.886 1.615 3.800 0.130 11 0 "[ . 1 . 2]" 2
89 1 35 LEU QD 1 36 PRO QD 0.000 . 3.630 3.112 2.436 3.740 0.110 13 0 "[ . 1 . 2]" 2
90 1 35 LEU HA 1 36 PRO QD 0.000 . 3.620 2.255 1.894 3.541 . 0 0 "[ . 1 . 2]" 2
91 1 35 LEU H 1 36 PRO QD 0.000 . 5.140 3.784 2.191 4.428 . 0 0 "[ . 1 . 2]" 2
92 1 33 TRP H 1 34 ILE H 0.000 . 3.600 2.738 2.340 3.769 0.169 7 0 "[ . 1 . 2]" 2
93 1 33 TRP HE1 1 34 ILE MD 0.000 . 5.150 3.334 2.040 5.157 0.007 19 0 "[ . 1 . 2]" 2
94 1 33 TRP QB 1 34 ILE QG 0.000 . 4.780 2.960 1.939 3.829 . 0 0 "[ . 1 . 2]" 2
95 1 31 THR HA 1 32 ASN H 0.000 . 3.500 2.696 2.189 3.548 0.048 7 0 "[ . 1 . 2]" 2
96 1 43 PHE QD 1 44 PHE H 0.000 . 4.860 4.334 3.529 4.859 . 0 0 "[ . 1 . 2]" 2
97 1 45 LYS QG 1 46 ILE H 0.000 . 4.820 2.056 1.799 3.229 . 0 0 "[ . 1 . 2]" 2
98 1 34 ILE HA 1 35 LEU H 0.000 . 3.350 3.310 2.730 3.507 0.157 20 0 "[ . 1 . 2]" 2
99 1 34 ILE HB 1 35 LEU H 0.000 . 4.460 3.757 2.662 4.448 . 0 0 "[ . 1 . 2]" 2
100 1 34 ILE MD 1 35 LEU H 0.000 . 4.810 4.540 3.383 4.894 0.084 10 0 "[ . 1 . 2]" 2
101 1 34 ILE QG 1 35 LEU H 0.000 . 4.060 3.533 2.326 4.298 0.238 7 0 "[ . 1 . 2]" 2
102 1 33 TRP HA 1 34 ILE H 0.000 . 3.630 3.554 3.285 3.609 . 0 0 "[ . 1 . 2]" 2
103 1 33 TRP QB 1 34 ILE H 0.000 . 3.830 2.498 1.931 2.789 . 0 0 "[ . 1 . 2]" 2
104 1 33 TRP H 1 34 ILE QG 0.000 . 5.030 4.290 3.684 5.042 0.012 3 0 "[ . 1 . 2]" 2
105 1 32 ASN QB 1 33 TRP H 0.000 . 4.310 2.646 1.874 3.921 . 0 0 "[ . 1 . 2]" 2
106 1 33 TRP HD1 1 34 ILE H 0.000 . 3.990 3.658 2.101 4.143 0.153 20 0 "[ . 1 . 2]" 2
107 1 32 ASN HA 1 33 TRP H 0.000 . 3.470 2.650 2.257 3.531 0.061 19 0 "[ . 1 . 2]" 2
108 1 32 ASN H 1 33 TRP H 0.000 . 4.480 4.129 1.873 4.582 0.102 6 0 "[ . 1 . 2]" 2
109 1 30 SER QB 1 31 THR H 0.000 . 4.700 3.413 2.380 4.013 . 0 0 "[ . 1 . 2]" 2
110 1 30 SER HA 1 31 THR H 0.000 . 3.550 3.281 2.410 3.570 0.020 19 0 "[ . 1 . 2]" 2
111 1 31 THR MG 1 32 ASN H 0.000 . 4.720 3.608 2.093 4.163 . 0 0 "[ . 1 . 2]" 2
112 1 31 THR H 1 32 ASN H 0.000 . 4.300 3.481 1.652 4.410 0.110 15 0 "[ . 1 . 2]" 2
113 1 30 SER H 1 31 THR H 0.000 . 4.450 2.743 2.190 3.943 . 0 0 "[ . 1 . 2]" 2
114 1 29 HYP HA 1 30 SER H 0.000 . 2.740 2.460 2.303 2.747 0.007 3 0 "[ . 1 . 2]" 2
115 1 28 ALA MB 1 29 HYP HA 0.000 . 5.080 4.384 4.295 4.461 . 0 0 "[ . 1 . 2]" 2
116 1 27 CYS HA 1 28 ALA H 0.000 . 2.920 2.252 2.212 2.310 . 0 0 "[ . 1 . 2]" 2
117 1 27 CYS H 1 28 ALA H 0.000 . 4.640 4.628 4.591 4.677 0.037 2 0 "[ . 1 . 2]" 2
118 1 26 ILE HA 1 27 CYS H 0.000 . 2.670 2.436 2.346 2.505 . 0 0 "[ . 1 . 2]" 2
119 1 26 ILE H 1 27 CYS H 0.000 . 4.510 4.392 4.336 4.424 . 0 0 "[ . 1 . 2]" 2
120 1 26 ILE MG 1 27 CYS HA 0.000 . 4.810 3.673 3.610 3.755 . 0 0 "[ . 1 . 2]" 2
121 1 26 ILE MD 1 27 CYS H 0.000 . 4.550 4.420 3.189 4.610 0.060 13 0 "[ . 1 . 2]" 2
122 1 26 ILE MG 1 27 CYS H 0.000 . 3.500 2.163 1.909 2.402 . 0 0 "[ . 1 . 2]" 2
123 1 26 ILE QG 1 27 CYS H 0.000 . 5.100 3.154 3.030 4.369 . 0 0 "[ . 1 . 2]" 2
124 1 26 ILE HB 1 27 CYS H 0.000 . 4.500 4.163 3.941 4.273 . 0 0 "[ . 1 . 2]" 2
125 1 25 GLY QA 1 26 ILE HB 0.000 . 4.850 3.537 3.482 3.956 . 0 0 "[ . 1 . 2]" 2
126 1 25 GLY H 1 26 ILE H 0.000 . 3.260 2.779 2.287 2.946 . 0 0 "[ . 1 . 2]" 2
127 1 25 GLY QA 1 26 ILE H 0.000 . 3.770 2.638 2.594 2.681 . 0 0 "[ . 1 . 2]" 2
128 1 24 SER HA 1 25 GLY H 0.000 . 3.460 3.483 2.425 3.556 0.096 1 0 "[ . 1 . 2]" 2
129 1 24 SER H 1 25 GLY H 0.000 . 3.820 3.004 2.870 3.873 0.053 10 0 "[ . 1 . 2]" 2
130 1 23 LEU HA 1 24 SER H 0.000 . 3.480 2.332 2.265 2.404 . 0 0 "[ . 1 . 2]" 2
131 1 23 LEU MD1 1 24 SER H 0.000 . 4.820 4.850 4.713 4.960 0.140 20 0 "[ . 1 . 2]" 2
132 1 23 LEU QB 1 24 SER H 0.000 . 4.570 2.836 2.590 3.078 . 0 0 "[ . 1 . 2]" 2
133 1 23 LEU QB 1 24 SER QB 0.000 . 4.790 4.324 3.733 4.674 . 0 0 "[ . 1 . 2]" 2
134 1 23 LEU H 1 24 SER H 0.000 . 4.670 4.664 4.646 4.686 0.016 8 0 "[ . 1 . 2]" 2
135 1 22 CYS QB 1 23 LEU H 0.000 . 4.530 3.927 3.793 4.055 . 0 0 "[ . 1 . 2]" 2
136 1 22 CYS H 1 23 LEU H 0.000 . 5.100 3.648 3.124 3.923 . 0 0 "[ . 1 . 2]" 2
137 1 21 CYS H 1 22 CYS H 0.000 . 5.330 4.353 4.157 4.501 . 0 0 "[ . 1 . 2]" 2
138 1 21 CYS HA 1 22 CYS QB 0.000 . 5.090 4.350 3.816 4.601 . 0 0 "[ . 1 . 2]" 2
139 1 21 CYS QB 1 22 CYS HA 0.000 . 4.740 4.148 3.972 4.374 . 0 0 "[ . 1 . 2]" 2
140 1 22 CYS HA 1 23 LEU H 0.000 . 2.790 2.412 2.306 2.606 . 0 0 "[ . 1 . 2]" 2
141 1 21 CYS HA 1 22 CYS H 0.000 . 4.870 2.307 2.235 2.465 . 0 0 "[ . 1 . 2]" 2
142 1 21 CYS QB 1 22 CYS H 0.000 . 4.880 3.124 2.556 3.559 . 0 0 "[ . 1 . 2]" 2
143 1 20 ASN HA 1 21 CYS H 0.000 . 3.970 3.568 3.493 3.622 . 0 0 "[ . 1 . 2]" 2
144 1 20 ASN HD22 1 21 CYS H 0.000 . 5.090 4.923 4.265 5.252 0.162 18 0 "[ . 1 . 2]" 2
145 1 20 ASN HD21 1 21 CYS H 0.000 . 5.430 3.999 3.552 4.871 . 0 0 "[ . 1 . 2]" 2
146 1 20 ASN QB 1 21 CYS H 0.000 . 3.190 1.895 1.712 2.221 . 0 0 "[ . 1 . 2]" 2
147 1 20 ASN H 1 21 CYS H 0.000 . 3.970 2.861 2.537 3.376 . 0 0 "[ . 1 . 2]" 2
148 1 19 CYS H 1 20 ASN H 0.000 . 3.420 2.885 2.742 3.156 . 0 0 "[ . 1 . 2]" 2
149 1 19 CYS HA 1 20 ASN HD22 0.000 . 4.790 4.868 4.483 4.963 0.173 20 0 "[ . 1 . 2]" 2
150 1 19 CYS QB 1 20 ASN HD22 0.000 . 5.170 2.500 1.889 3.036 . 0 0 "[ . 1 . 2]" 2
151 1 19 CYS QB 1 20 ASN HD21 0.000 . 5.190 2.698 2.399 3.050 . 0 0 "[ . 1 . 2]" 2
152 1 19 CYS QB 1 20 ASN H 0.000 . 3.760 3.412 3.161 3.785 0.025 5 0 "[ . 1 . 2]" 2
153 1 18 CYS HA 1 19 CYS H 0.000 . 2.870 2.433 2.343 2.619 . 0 0 "[ . 1 . 2]" 2
154 1 18 CYS H 1 19 CYS H 0.000 . 4.760 4.630 4.535 4.684 . 0 0 "[ . 1 . 2]" 2
155 1 17 ASP H 1 18 CYS H 0.000 . 3.050 2.731 2.516 2.950 . 0 0 "[ . 1 . 2]" 2
156 1 17 ASP HA 1 18 CYS H 0.000 . 4.020 3.565 3.550 3.583 . 0 0 "[ . 1 . 2]" 2
157 1 17 ASP QB 1 18 CYS H 0.000 . 4.110 2.464 2.295 2.659 . 0 0 "[ . 1 . 2]" 2
158 1 16 ALA H 1 17 ASP H 0.000 . 3.400 2.321 1.879 2.863 . 0 0 "[ . 1 . 2]" 2
159 1 16 ALA HA 1 17 ASP H 0.000 . 3.690 3.341 3.224 3.536 . 0 0 "[ . 1 . 2]" 2
160 1 16 ALA MB 1 17 ASP H 0.000 . 3.380 3.246 2.813 3.422 0.042 5 0 "[ . 1 . 2]" 2
161 1 15 HIS QB 1 16 ALA HA 0.000 . 4.690 4.137 3.869 4.340 . 0 0 "[ . 1 . 2]" 2
162 1 15 HIS QB 1 16 ALA MB 0.000 . 5.300 3.813 3.525 3.964 . 0 0 "[ . 1 . 2]" 2
163 1 15 HIS H 1 16 ALA H 0.000 . 4.110 2.145 1.822 3.080 . 0 0 "[ . 1 . 2]" 2
164 1 15 HIS QB 1 16 ALA H 0.000 . 4.170 3.337 2.558 3.717 . 0 0 "[ . 1 . 2]" 2
165 1 14 TYR HA 1 15 HIS H 0.000 . 3.370 3.051 2.240 3.445 0.075 8 0 "[ . 1 . 2]" 2
166 1 14 TYR QB 1 15 HIS H 0.000 . 4.160 2.105 1.732 3.785 . 0 0 "[ . 1 . 2]" 2
167 1 14 TYR QD 1 15 HIS H 0.000 . 4.690 4.041 3.379 4.702 0.012 13 0 "[ . 1 . 2]" 2
168 1 14 TYR H 1 15 HIS H 0.000 . 5.130 4.035 3.456 4.687 . 0 0 "[ . 1 . 2]" 2
169 1 13 GLU H 1 14 TYR QD 0.000 . 4.770 4.349 3.786 4.815 0.045 12 0 "[ . 1 . 2]" 2
170 1 13 GLU QG 1 14 TYR QE 0.000 . 5.000 4.194 3.067 5.023 0.023 9 0 "[ . 1 . 2]" 2
171 1 13 GLU QB 1 14 TYR QE 0.000 . 4.000 3.398 2.867 3.977 . 0 0 "[ . 1 . 2]" 2
172 1 13 GLU H 1 14 TYR H 0.000 . 2.690 2.426 2.029 2.575 . 0 0 "[ . 1 . 2]" 2
173 1 13 GLU H 1 14 TYR QB 0.000 . 4.630 4.518 4.088 4.692 0.062 7 0 "[ . 1 . 2]" 2
174 1 13 GLU QG 1 14 TYR QD 0.000 . 4.990 4.283 2.010 5.094 0.104 7 0 "[ . 1 . 2]" 2
175 1 13 GLU QB 1 14 TYR QD 0.000 . 3.670 3.140 2.296 3.704 0.034 10 0 "[ . 1 . 2]" 2
176 1 13 GLU QB 1 14 TYR H 0.000 . 3.600 2.518 2.238 3.360 . 0 0 "[ . 1 . 2]" 2
177 1 13 GLU QG 1 14 TYR H 0.000 . 4.810 3.985 1.815 4.453 . 0 0 "[ . 1 . 2]" 2
178 1 13 GLU HA 1 14 TYR H 0.000 . 3.780 3.572 3.528 3.602 . 0 0 "[ . 1 . 2]" 2
179 1 12 CYS QB 1 13 GLU H 0.000 . 3.670 2.436 2.048 2.613 . 0 0 "[ . 1 . 2]" 2
180 1 12 CYS HA 1 13 GLU H 0.000 . 3.520 2.678 2.503 2.879 . 0 0 "[ . 1 . 2]" 2
181 1 12 CYS H 1 13 GLU H 0.000 . 4.570 4.411 4.301 4.452 . 0 0 "[ . 1 . 2]" 2
182 1 11 HYP HG 1 12 CYS H 0.000 . 3.700 4.754 4.558 4.909 1.209 6 20 [*****+*-************] 2
183 1 10 LYS QB 1 11 HYP HA 0.000 . 5.000 4.890 4.754 5.047 0.047 1 0 "[ . 1 . 2]" 2
184 1 9 GLU QG 1 10 LYS QB 0.000 . 4.970 4.916 4.153 5.148 0.178 7 0 "[ . 1 . 2]" 2
185 1 9 GLU QB 1 10 LYS QG 0.000 . 4.530 3.539 2.777 3.928 . 0 0 "[ . 1 . 2]" 2
186 1 9 GLU QB 1 10 LYS H 0.000 . 4.680 2.206 2.089 2.342 . 0 0 "[ . 1 . 2]" 2
187 1 9 GLU H 1 10 LYS H 0.000 . 3.520 3.604 3.525 3.642 0.122 11 0 "[ . 1 . 2]" 2
188 1 9 GLU QG 1 10 LYS H 0.000 . 4.350 3.728 3.332 4.009 . 0 0 "[ . 1 . 2]" 2
189 1 9 GLU HA 1 10 LYS H 0.000 . 3.530 3.570 3.549 3.585 0.055 6 0 "[ . 1 . 2]" 2
190 1 8 ASP H 1 9 GLU H 0.000 . 4.660 4.616 4.557 4.675 0.015 2 0 "[ . 1 . 2]" 2
191 1 8 ASP QB 1 9 GLU QB 0.000 . 4.920 3.455 3.099 4.149 . 0 0 "[ . 1 . 2]" 2
192 1 8 ASP QB 1 9 GLU HA 0.000 . 5.500 4.077 4.023 4.167 . 0 0 "[ . 1 . 2]" 2
193 1 8 ASP QB 1 9 GLU H 0.000 . 3.800 2.245 2.121 2.428 . 0 0 "[ . 1 . 2]" 2
194 1 8 ASP HA 1 9 GLU H 0.000 . 3.340 2.577 2.480 2.694 . 0 0 "[ . 1 . 2]" 2
195 1 7 ALA H 1 8 ASP H 0.000 . 4.540 4.534 4.457 4.572 0.032 14 0 "[ . 1 . 2]" 2
196 1 7 ALA HA 1 8 ASP H 0.000 . 2.500 2.546 2.474 2.597 0.097 11 0 "[ . 1 . 2]" 2
197 1 7 ALA MB 1 8 ASP H 0.000 . 2.920 2.382 2.215 2.520 . 0 0 "[ . 1 . 2]" 2
198 1 6 LYS QG 1 7 ALA H 0.000 . 3.700 2.070 1.794 2.480 . 0 0 "[ . 1 . 2]" 2
199 1 6 LYS QB 1 7 ALA H 0.000 . 4.040 3.185 2.660 3.529 . 0 0 "[ . 1 . 2]" 2
200 1 6 LYS H 1 7 ALA H 0.000 . 4.520 4.621 4.507 4.656 0.136 7 0 "[ . 1 . 2]" 2
201 1 6 LYS HA 1 7 ALA H 0.000 . 2.790 2.453 2.254 2.730 . 0 0 "[ . 1 . 2]" 2
202 1 5 CYS QB 1 6 LYS H 0.000 . 3.640 2.530 2.252 2.800 . 0 0 "[ . 1 . 2]" 2
203 1 5 CYS H 1 6 LYS H 0.000 . 4.750 4.490 4.368 4.696 . 0 0 "[ . 1 . 2]" 2
204 1 5 CYS HA 1 6 LYS H 0.000 . 2.750 2.458 2.342 2.591 . 0 0 "[ . 1 . 2]" 2
205 1 5 CYS QB 1 6 LYS QB 0.000 . 4.890 4.102 3.808 4.363 . 0 0 "[ . 1 . 2]" 2
206 1 4 PHE HA 1 5 CYS H 0.000 . 3.040 2.510 2.216 2.935 . 0 0 "[ . 1 . 2]" 2
207 1 4 PHE H 1 5 CYS H 0.000 . 4.640 4.193 2.365 4.680 0.040 14 0 "[ . 1 . 2]" 2
208 1 4 PHE QB 1 5 CYS H 0.000 . 4.230 3.195 1.935 3.973 . 0 0 "[ . 1 . 2]" 2
209 1 4 PHE QD 1 5 CYS H 0.000 . 4.720 3.620 2.166 4.761 0.041 8 0 "[ . 1 . 2]" 2
210 1 3 SER QB 1 4 PHE H 0.000 . 4.370 3.200 1.991 3.943 . 0 0 "[ . 1 . 2]" 2
211 1 3 SER HA 1 4 PHE H 0.000 . 3.900 2.529 2.204 3.602 . 0 0 "[ . 1 . 2]" 2
212 1 42 SER HA 1 44 PHE H 0.000 . 4.990 4.291 3.533 4.999 0.009 20 0 "[ . 1 . 2]" 2
213 1 33 TRP H 1 35 LEU H 0.000 . 4.730 2.882 2.463 3.993 . 0 0 "[ . 1 . 2]" 2
214 1 33 TRP QB 1 35 LEU H 0.000 . 4.480 4.351 3.671 4.561 0.081 15 0 "[ . 1 . 2]" 2
215 1 33 TRP HE1 1 35 LEU QB 0.000 . 4.720 4.297 1.697 4.863 0.143 16 0 "[ . 1 . 2]" 2
216 1 33 TRP HE1 1 35 LEU QD 0.000 . 5.030 2.926 2.157 3.706 . 0 0 "[ . 1 . 2]" 2
217 1 33 TRP HD1 1 35 LEU QD 0.000 . 4.270 3.876 2.047 4.329 0.059 11 0 "[ . 1 . 2]" 2
218 1 32 ASN HD22 1 35 LEU QB 0.000 . 4.990 4.104 1.840 5.037 0.047 19 0 "[ . 1 . 2]" 2
219 1 32 ASN HD22 1 35 LEU QD 0.000 . 4.530 3.938 2.259 4.568 0.038 19 0 "[ . 1 . 2]" 2
220 1 32 ASN HD21 1 35 LEU QD 0.000 . 4.550 3.896 2.081 4.653 0.103 16 0 "[ . 1 . 2]" 2
221 1 32 ASN HD21 1 35 LEU QB 0.000 . 5.040 3.904 2.702 4.795 . 0 0 "[ . 1 . 2]" 2
222 1 31 THR MG 1 33 TRP HD1 0.000 . 4.390 4.393 3.934 4.537 0.147 10 0 "[ . 1 . 2]" 2
223 1 26 ILE MG 1 28 ALA H 0.000 . 4.470 4.212 4.021 4.439 . 0 0 "[ . 1 . 2]" 2
224 1 24 SER HA 1 26 ILE H 0.000 . 4.760 4.793 4.525 4.901 0.141 19 0 "[ . 1 . 2]" 2
225 1 23 LEU H 1 26 ILE H 0.000 . 3.880 3.750 3.605 3.900 0.020 19 0 "[ . 1 . 2]" 2
226 1 23 LEU H 1 25 GLY H 0.000 . 5.140 5.009 4.766 5.145 0.005 12 0 "[ . 1 . 2]" 2
227 1 21 CYS QB 1 23 LEU MD1 0.000 . 3.790 3.189 1.941 3.805 0.015 19 0 "[ . 1 . 2]" 2
228 1 21 CYS QB 1 23 LEU HG 0.000 . 4.060 3.651 3.077 4.092 0.032 12 0 "[ . 1 . 2]" 2
229 1 18 CYS QB 1 21 CYS HA 0.000 . 5.090 3.829 3.352 4.306 . 0 0 "[ . 1 . 2]" 2
230 1 18 CYS QB 1 21 CYS H 0.000 . 4.730 3.013 2.619 3.505 . 0 0 "[ . 1 . 2]" 2
231 1 18 CYS HA 1 20 ASN H 0.000 . 4.240 3.970 3.817 4.130 . 0 0 "[ . 1 . 2]" 2
232 1 16 ALA HA 1 18 CYS H 0.000 . 3.990 4.019 3.929 4.080 0.090 11 0 "[ . 1 . 2]" 2
233 1 16 ALA MB 1 18 CYS H 0.000 . 4.800 4.796 4.621 4.879 0.079 4 0 "[ . 1 . 2]" 2
234 1 16 ALA H 1 18 CYS H 0.000 . 4.670 4.631 4.279 4.767 0.097 14 0 "[ . 1 . 2]" 2
235 1 14 TYR H 1 17 ASP QB 0.000 . 4.320 3.864 3.425 4.268 . 0 0 "[ . 1 . 2]" 2
236 1 14 TYR QB 1 17 ASP H 0.000 . 3.990 3.552 2.866 4.026 0.036 17 0 "[ . 1 . 2]" 2
237 1 14 TYR QB 1 16 ALA H 0.000 . 3.630 2.691 2.372 3.238 . 0 0 "[ . 1 . 2]" 2
238 1 14 TYR QD 1 16 ALA H 0.000 . 4.330 4.355 4.012 4.481 0.151 9 0 "[ . 1 . 2]" 2
239 1 12 CYS QB 1 14 TYR H 0.000 . 3.740 3.550 3.200 3.775 0.035 8 0 "[ . 1 . 2]" 2
240 1 8 ASP HA 1 10 LYS H 0.000 . 4.430 4.018 3.847 4.110 . 0 0 "[ . 1 . 2]" 2
241 1 8 ASP QB 1 10 LYS H 0.000 . 5.400 4.493 4.428 4.557 . 0 0 "[ . 1 . 2]" 2
242 1 8 ASP H 1 10 LYS H 0.000 . 4.950 4.892 4.825 4.960 0.010 9 0 "[ . 1 . 2]" 2
243 1 7 ALA H 1 10 LYS QB 0.000 . 4.450 4.566 4.477 4.661 0.211 8 0 "[ . 1 . 2]" 2
244 1 7 ALA H 1 10 LYS H 0.000 . 5.420 5.064 4.893 5.157 . 0 0 "[ . 1 . 2]" 2
245 1 23 LEU H 1 28 ALA MB 0.000 . 4.090 4.058 3.634 4.169 0.079 14 0 "[ . 1 . 2]" 2
246 1 23 LEU H 1 28 ALA H 0.000 . 4.550 3.763 3.435 4.124 . 0 0 "[ . 1 . 2]" 2
247 1 23 LEU H 1 27 CYS HA 0.000 . 3.750 2.922 2.661 3.298 . 0 0 "[ . 1 . 2]" 2
248 1 22 CYS HA 1 28 ALA MB 0.000 . 4.760 4.595 3.899 4.836 0.076 8 0 "[ . 1 . 2]" 2
249 1 22 CYS QB 1 27 CYS HA 0.000 . 5.020 3.274 2.545 3.835 . 0 0 "[ . 1 . 2]" 2
250 1 22 CYS HA 1 27 CYS HA 0.000 . 3.650 1.690 1.535 1.783 . 0 0 "[ . 1 . 2]" 2
251 1 21 CYS QB 1 38 CYS QB 0.000 . 4.220 3.471 2.030 4.210 . 0 0 "[ . 1 . 2]" 2
252 1 21 CYS HA 1 38 CYS QB 0.000 . 5.130 4.444 2.317 5.128 . 0 0 "[ . 1 . 2]" 2
253 1 21 CYS QB 1 30 SER HA 0.000 . 4.580 3.928 3.040 4.605 0.025 12 0 "[ . 1 . 2]" 2
254 1 21 CYS QB 1 28 ALA H 0.000 . 5.040 3.145 2.705 3.470 . 0 0 "[ . 1 . 2]" 2
255 1 21 CYS H 1 28 ALA H 0.000 . 3.800 3.314 3.087 3.718 . 0 0 "[ . 1 . 2]" 2
256 1 21 CYS H 1 27 CYS HA 0.000 . 4.940 4.840 4.510 5.012 0.072 7 0 "[ . 1 . 2]" 2
257 1 20 ASN QB 1 28 ALA H 0.000 . 4.880 4.295 3.960 4.803 . 0 0 "[ . 1 . 2]" 2
258 1 18 CYS QB 1 27 CYS HA 0.000 . 4.620 4.154 4.028 4.360 . 0 0 "[ . 1 . 2]" 2
259 1 18 CYS QB 1 27 CYS QB 0.000 . 4.330 3.422 2.919 4.012 . 0 0 "[ . 1 . 2]" 2
260 1 17 ASP H 1 22 CYS QB 0.000 . 4.660 4.056 3.039 4.695 0.035 1 0 "[ . 1 . 2]" 2
261 1 15 HIS HD1 1 38 CYS QB 0.000 . 4.140 3.589 2.313 4.284 0.144 7 0 "[ . 1 . 2]" 2
262 1 15 HIS HD1 1 22 CYS HA 0.000 . 4.900 4.629 4.138 4.959 0.059 8 0 "[ . 1 . 2]" 2
263 1 15 HIS HD1 1 22 CYS QB 0.000 . 4.500 4.434 3.843 4.735 0.235 7 0 "[ . 1 . 2]" 2
264 1 15 HIS HD1 1 22 CYS H 0.000 . 3.480 2.310 1.937 2.847 . 0 0 "[ . 1 . 2]" 2
265 1 15 HIS HD1 1 23 LEU HG 0.000 . 4.120 3.426 2.529 4.172 0.052 8 0 "[ . 1 . 2]" 2
266 1 15 HIS HD1 1 40 THR MG 0.000 . 4.530 3.952 2.624 4.585 0.055 19 0 "[ . 1 . 2]" 2
267 1 15 HIS HD1 1 21 CYS HA 0.000 . 4.260 3.462 1.989 4.254 . 0 0 "[ . 1 . 2]" 2
268 1 15 HIS HD1 1 21 CYS QB 0.000 . 4.340 3.688 2.655 4.369 0.029 2 0 "[ . 1 . 2]" 2
269 1 15 HIS QB 1 21 CYS HA 0.000 . 4.320 3.982 2.467 4.433 0.113 20 0 "[ . 1 . 2]" 2
270 1 15 HIS QB 1 38 CYS QB 0.000 . 4.990 4.280 2.210 5.107 0.117 20 0 "[ . 1 . 2]" 2
271 1 15 HIS HA 1 22 CYS H 0.000 . 4.800 2.502 1.893 2.939 . 0 0 "[ . 1 . 2]" 2
272 1 13 GLU H 1 17 ASP QB 0.000 . 4.530 4.005 3.538 4.514 . 0 0 "[ . 1 . 2]" 2
273 1 12 CYS H 1 27 CYS H 0.000 . 5.440 5.517 5.478 5.568 0.128 10 0 "[ . 1 . 2]" 2
274 1 12 CYS H 1 26 ILE H 0.000 . 5.500 5.360 4.893 5.597 0.097 8 0 "[ . 1 . 2]" 2
275 1 12 CYS H 1 26 ILE HA 0.000 . 5.200 5.243 5.167 5.326 0.126 10 0 "[ . 1 . 2]" 2
276 1 11 HYP HG 1 26 ILE H 0.000 . 5.210 3.792 3.197 4.131 . 0 0 "[ . 1 . 2]" 2
277 1 11 HYP HG 1 26 ILE HB 0.000 . 4.700 4.536 4.177 4.819 0.119 19 0 "[ . 1 . 2]" 2
278 1 11 HYP HG 1 27 CYS H 0.000 . 4.030 4.207 3.947 4.306 0.276 17 0 "[ . 1 . 2]" 2
279 1 10 LYS H 1 27 CYS H 0.000 . 3.580 3.712 3.617 3.754 0.174 1 0 "[ . 1 . 2]" 2
280 1 10 LYS H 1 27 CYS HA 0.000 . 5.900 5.772 5.598 5.924 0.024 20 0 "[ . 1 . 2]" 2
281 1 10 LYS QB 1 27 CYS H 0.000 . 5.500 4.985 4.831 5.055 . 0 0 "[ . 1 . 2]" 2
282 1 10 LYS H 1 27 CYS QB 0.000 . 3.840 2.882 2.651 3.029 . 0 0 "[ . 1 . 2]" 2
283 1 9 GLU H 1 27 CYS QB 0.000 . 3.830 2.791 2.254 3.133 . 0 0 "[ . 1 . 2]" 2
284 1 9 GLU H 1 27 CYS H 0.000 . 4.030 3.142 2.824 3.377 . 0 0 "[ . 1 . 2]" 2
285 1 9 GLU H 1 27 CYS HA 0.000 . 5.690 4.559 4.406 4.824 . 0 0 "[ . 1 . 2]" 2
286 1 9 GLU HA 1 27 CYS H 0.000 . 4.080 3.282 3.117 3.453 . 0 0 "[ . 1 . 2]" 2
287 1 8 ASP QB 1 28 ALA HA 0.000 . 4.310 3.384 2.749 4.328 0.018 7 0 "[ . 1 . 2]" 2
288 1 8 ASP H 1 27 CYS QB 0.000 . 4.780 4.160 3.906 4.538 . 0 0 "[ . 1 . 2]" 2
289 1 8 ASP HA 1 27 CYS QB 0.000 . 4.230 1.837 1.591 2.278 . 0 0 "[ . 1 . 2]" 2
290 1 8 ASP HA 1 27 CYS H 0.000 . 4.400 4.195 3.834 4.368 . 0 0 "[ . 1 . 2]" 2
291 1 8 ASP HA 1 26 ILE MG 0.000 . 4.370 4.365 4.131 4.468 0.098 1 0 "[ . 1 . 2]" 2
292 1 7 ALA H 1 19 CYS H 0.000 . 5.320 5.155 4.914 5.407 0.087 2 0 "[ . 1 . 2]" 2
293 1 6 LYS QB 1 19 CYS H 0.000 . 4.290 4.038 3.826 4.272 . 0 0 "[ . 1 . 2]" 2
294 1 6 LYS H 1 19 CYS H 0.000 . 3.710 3.680 3.404 3.794 0.084 5 0 "[ . 1 . 2]" 2
295 1 6 LYS QB 1 18 CYS H 0.000 . 5.230 3.540 3.369 3.688 . 0 0 "[ . 1 . 2]" 2
296 1 6 LYS QB 1 18 CYS HA 0.000 . 3.980 2.029 1.899 2.215 . 0 0 "[ . 1 . 2]" 2
297 1 6 LYS QB 1 18 CYS QB 0.000 . 4.770 3.349 3.083 3.611 . 0 0 "[ . 1 . 2]" 2
298 1 6 LYS H 1 18 CYS HA 0.000 . 3.120 2.163 1.819 2.388 . 0 0 "[ . 1 . 2]" 2
299 1 6 LYS H 1 18 CYS QB 0.000 . 4.500 4.342 3.968 4.549 0.049 2 0 "[ . 1 . 2]" 2
300 1 6 LYS H 1 18 CYS H 0.000 . 4.820 4.184 3.883 4.363 . 0 0 "[ . 1 . 2]" 2
301 1 6 LYS QG 1 18 CYS H 0.000 . 5.240 5.234 5.031 5.337 0.097 9 0 "[ . 1 . 2]" 2
302 1 6 LYS H 1 17 ASP QB 0.000 . 4.990 4.583 4.027 4.875 . 0 0 "[ . 1 . 2]" 2
303 1 6 LYS QB 1 17 ASP QB 0.000 . 4.980 3.370 2.799 3.727 . 0 0 "[ . 1 . 2]" 2
304 1 6 LYS QG 1 17 ASP QB 0.000 . 4.870 4.434 3.698 4.904 0.034 12 0 "[ . 1 . 2]" 2
305 1 5 CYS QB 1 19 CYS H 0.000 . 3.950 2.774 2.409 3.030 . 0 0 "[ . 1 . 2]" 2
306 1 5 CYS QB 1 18 CYS HA 0.000 . 5.050 3.086 2.791 3.414 . 0 0 "[ . 1 . 2]" 2
stop_
save_
save_distance_constraint_statistics_3
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 3
_Distance_constraint_stats_list.Constraint_count 20
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 149.390
_Distance_constraint_stats_list.Viol_max 0.219
_Distance_constraint_stats_list.Viol_rms 0.0373
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0187
_Distance_constraint_stats_list.Viol_average_violations_only 0.0622
_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 LYS 0.017 0.017 3 0 "[ . 1 . 2]"
1 8 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 GLU 1.046 0.071 4 0 "[ . 1 . 2]"
1 10 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 CYS 3.296 0.219 9 0 "[ . 1 . 2]"
1 18 CYS 0.979 0.126 12 0 "[ . 1 . 2]"
1 19 CYS 0.017 0.017 3 0 "[ . 1 . 2]"
1 20 ASN 0.979 0.126 12 0 "[ . 1 . 2]"
1 21 CYS 0.063 0.046 6 0 "[ . 1 . 2]"
1 22 CYS 3.296 0.219 9 0 "[ . 1 . 2]"
1 23 LEU 2.069 0.158 9 0 "[ . 1 . 2]"
1 26 ILE 2.069 0.158 9 0 "[ . 1 . 2]"
1 27 CYS 1.046 0.071 4 0 "[ . 1 . 2]"
1 28 ALA 0.063 0.046 6 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 23 LEU N 1 26 ILE O 0.000 . 3.300 3.148 3.091 3.250 . 0 0 "[ . 1 . 2]" 3
2 1 23 LEU H 1 26 ILE O 0.000 . 2.400 2.490 2.405 2.558 0.158 9 0 "[ . 1 . 2]" 3
3 1 21 CYS O 1 28 ALA N 0.000 . 3.300 2.722 2.564 3.240 . 0 0 "[ . 1 . 2]" 3
4 1 21 CYS O 1 28 ALA H 0.000 . 2.400 1.804 1.616 2.406 0.006 3 0 "[ . 1 . 2]" 3
5 1 23 LEU O 1 26 ILE N 0.000 . 3.300 2.851 2.727 3.151 . 0 0 "[ . 1 . 2]" 3
6 1 23 LEU O 1 26 ILE H 0.000 . 2.400 2.378 2.273 2.456 0.056 10 0 "[ . 1 . 2]" 3
7 1 9 GLU N 1 27 CYS O 0.000 . 3.300 2.912 2.746 3.288 . 0 0 "[ . 1 . 2]" 3
8 1 9 GLU H 1 27 CYS O 0.000 . 2.400 2.037 1.839 2.449 0.049 7 0 "[ . 1 . 2]" 3
9 1 8 ASP O 1 10 LYS N 0.000 . 3.300 2.616 2.533 2.766 . 0 0 "[ . 1 . 2]" 3
10 1 8 ASP O 1 10 LYS H 0.000 . 2.400 1.737 1.645 1.900 . 0 0 "[ . 1 . 2]" 3
11 1 9 GLU O 1 27 CYS N 0.000 . 3.300 3.337 3.249 3.371 0.071 4 0 "[ . 1 . 2]" 3
12 1 9 GLU O 1 27 CYS H 0.000 . 2.400 2.400 2.321 2.434 0.034 10 0 "[ . 1 . 2]" 3
13 1 18 CYS O 1 20 ASN N 0.000 . 3.300 2.811 2.702 2.977 . 0 0 "[ . 1 . 2]" 3
14 1 18 CYS O 1 20 ASN H 0.000 . 2.400 2.385 1.968 2.526 0.126 12 0 "[ . 1 . 2]" 3
15 1 6 LYS O 1 19 CYS N 0.000 . 3.300 3.027 2.826 3.244 . 0 0 "[ . 1 . 2]" 3
16 1 6 LYS O 1 19 CYS H 0.000 . 2.400 2.154 1.921 2.417 0.017 3 0 "[ . 1 . 2]" 3
17 1 12 CYS N 1 22 CYS O 0.000 . 3.300 3.355 3.288 3.424 0.124 5 0 "[ . 1 . 2]" 3
18 1 12 CYS H 1 22 CYS O 0.000 . 2.400 2.510 2.418 2.619 0.219 9 0 "[ . 1 . 2]" 3
19 1 21 CYS N 1 28 ALA O 0.000 . 3.300 2.931 2.627 3.207 . 0 0 "[ . 1 . 2]" 3
20 1 21 CYS H 1 28 ALA O 0.000 . 2.400 2.172 1.804 2.446 0.046 6 0 "[ . 1 . 2]" 3
stop_
save_
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