NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
432120 |
2jrp   |
15338 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jrp
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 26
_Distance_constraint_stats_list.Viol_count 355
_Distance_constraint_stats_list.Viol_total 4279.779
_Distance_constraint_stats_list.Viol_max 5.937
_Distance_constraint_stats_list.Viol_rms 0.9399
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4115
_Distance_constraint_stats_list.Viol_average_violations_only 0.6028
_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 36.256 3.438 20 17 "[*********- ***. ***+]"
1 8 CYS 14.116 4.821 5 5 "[ + * 1* . * -]"
1 21 CYS 34.026 4.659 20 13 "[*- ** *1*** * ***+]"
1 22 GLU 0.367 0.060 2 0 "[ . 1 . 2]"
1 23 THR 0.320 0.055 10 0 "[ . 1 . 2]"
1 24 CYS 23.003 2.901 5 13 "[***-+** 1*** . ** *]"
1 34 CYS 30.348 4.646 18 12 "[* **.- * 1 * *** +**]"
1 36 ASP 0.751 0.071 8 0 "[ . 1 . 2]"
1 37 CYS 16.800 4.942 19 7 "[* . - 1 *** *+2]"
1 54 CYS 41.173 5.937 18 18 "[ ***********- ***+**]"
1 58 HIS 18.522 2.822 14 9 "[ *.* 1- *+* ***]"
1 59 GLY 0.044 0.029 6 0 "[ . 1 . 2]"
2 1 ZN 106.254 4.821 5 19 "[***-+********** ****]"
3 1 ZN 105.998 5.937 18 20 [*******-*********+**]
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 2 1 ZN ZN 2.200 2.200 2.400 4.138 1.929 5.838 3.438 20 17 "[*********- ***. ***+]" 1
2 1 8 CYS SG 2 1 ZN ZN 2.200 2.200 2.400 2.712 1.896 7.221 4.821 5 5 "[ + * 1* . * -]" 1
3 1 21 CYS SG 2 1 ZN ZN 2.200 2.200 2.400 3.859 1.858 7.059 4.659 20 13 "[*- ** *1*** * ***+]" 1
4 1 24 CYS SG 2 1 ZN ZN 2.200 2.200 2.400 3.334 1.888 5.301 2.901 5 13 "[***-+** 1*** . ** *]" 1
5 1 5 CYS SG 1 8 CYS SG 3.600 3.600 4.000 3.704 3.583 4.000 0.017 16 0 "[ . 1 . 2]" 1
6 1 5 CYS SG 1 21 CYS SG 3.600 3.600 4.000 3.764 3.574 4.009 0.026 16 0 "[ . 1 . 2]" 1
7 1 5 CYS SG 1 24 CYS SG 3.600 3.600 4.000 3.999 3.814 4.023 0.023 5 0 "[ . 1 . 2]" 1
8 1 8 CYS SG 1 21 CYS SG 3.600 3.600 4.000 3.816 3.571 4.020 0.029 7 0 "[ . 1 . 2]" 1
9 1 8 CYS SG 1 24 CYS SG 3.600 3.600 4.000 3.662 3.560 4.009 0.040 15 0 "[ . 1 . 2]" 1
10 1 21 CYS SG 1 24 CYS SG 3.600 3.600 4.000 3.666 3.576 4.009 0.024 16 0 "[ . 1 . 2]" 1
11 1 34 CYS SG 3 1 ZN ZN 2.200 2.200 2.400 3.729 1.904 7.046 4.646 18 12 "[* **.- * 1 * *** +**]" 1
12 1 37 CYS SG 3 1 ZN ZN 2.200 2.200 2.400 2.884 1.919 7.342 4.942 19 7 "[* . - 1 *** *+2]" 1
13 1 54 CYS SG 3 1 ZN ZN 2.200 2.200 2.400 4.397 1.972 8.337 5.937 18 18 "[ ***********- ***+**]" 1
14 1 58 HIS ND1 3 1 ZN ZN 2.000 . 2.200 3.017 1.831 5.022 2.822 14 9 "[ *.* 1- *+* ***]" 1
15 1 34 CYS SG 1 37 CYS SG 3.600 3.600 4.200 3.700 3.568 4.201 0.032 13 0 "[ . 1 . 2]" 1
16 1 34 CYS SG 1 54 CYS SG 3.600 3.600 4.200 3.887 3.578 4.219 0.022 6 0 "[ . 1 . 2]" 1
17 1 34 CYS SG 1 58 HIS ND1 3.100 3.100 4.000 3.779 3.210 4.034 0.034 15 0 "[ . 1 . 2]" 1
18 1 37 CYS SG 1 54 CYS SG 3.600 3.600 4.200 4.197 4.031 4.231 0.031 20 0 "[ . 1 . 2]" 1
19 1 37 CYS SG 1 58 HIS ND1 3.100 3.100 4.000 3.581 3.096 4.008 0.008 18 0 "[ . 1 . 2]" 1
20 1 54 CYS SG 1 58 HIS ND1 3.100 3.100 4.000 3.760 3.097 4.018 0.018 16 0 "[ . 1 . 2]" 1
21 1 22 GLU OE1 2 1 ZN ZN 1.990 . 21.990 6.847 1.948 13.382 0.042 11 0 "[ . 1 . 2]" 1
22 1 22 GLU OE2 2 1 ZN ZN 1.990 . 21.990 7.235 1.930 13.925 0.060 2 0 "[ . 1 . 2]" 1
23 1 23 THR O 2 1 ZN ZN 1.990 . 21.990 4.016 1.935 7.074 0.055 10 0 "[ . 1 . 2]" 1
24 1 36 ASP OD1 3 1 ZN ZN 1.990 . 21.990 5.189 1.919 11.022 0.071 8 0 "[ . 1 . 2]" 1
25 1 36 ASP OD2 3 1 ZN ZN 1.990 . 21.990 5.067 1.933 10.704 0.057 7 0 "[ . 1 . 2]" 1
26 1 59 GLY O 3 1 ZN ZN 1.990 . 21.990 6.259 1.961 9.894 0.029 6 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 430
_Distance_constraint_stats_list.Viol_count 576
_Distance_constraint_stats_list.Viol_total 74.406
_Distance_constraint_stats_list.Viol_max 0.046
_Distance_constraint_stats_list.Viol_rms 0.0022
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0065
_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 2 GLU 0.080 0.010 5 0 "[ . 1 . 2]"
1 3 ILE 0.083 0.015 9 0 "[ . 1 . 2]"
1 4 THR 0.168 0.015 9 0 "[ . 1 . 2]"
1 5 CYS 0.084 0.014 15 0 "[ . 1 . 2]"
1 6 PRO 0.017 0.007 5 0 "[ . 1 . 2]"
1 7 VAL 0.086 0.014 19 0 "[ . 1 . 2]"
1 8 CYS 0.117 0.026 7 0 "[ . 1 . 2]"
1 9 HIS 0.131 0.014 19 0 "[ . 1 . 2]"
1 10 HIS 0.194 0.019 15 0 "[ . 1 . 2]"
1 11 ALA 0.123 0.019 15 0 "[ . 1 . 2]"
1 12 LEU 0.188 0.011 18 0 "[ . 1 . 2]"
1 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ARG 0.038 0.009 8 0 "[ . 1 . 2]"
1 15 ASN 0.026 0.012 1 0 "[ . 1 . 2]"
1 16 GLY 0.023 0.009 15 0 "[ . 1 . 2]"
1 17 ASP 0.001 0.001 8 0 "[ . 1 . 2]"
1 18 THR 0.038 0.012 1 0 "[ . 1 . 2]"
1 19 ALA 0.040 0.005 6 0 "[ . 1 . 2]"
1 20 HIS 0.081 0.021 11 0 "[ . 1 . 2]"
1 21 CYS 0.129 0.013 10 0 "[ . 1 . 2]"
1 22 GLU 0.066 0.021 11 0 "[ . 1 . 2]"
1 23 THR 0.171 0.026 7 0 "[ . 1 . 2]"
1 24 CYS 0.056 0.016 15 0 "[ . 1 . 2]"
1 25 ALA 0.078 0.013 10 0 "[ . 1 . 2]"
1 26 LYS 0.053 0.016 15 0 "[ . 1 . 2]"
1 27 ASP 0.006 0.003 13 0 "[ . 1 . 2]"
1 28 PHE 0.077 0.009 15 0 "[ . 1 . 2]"
1 29 SER 0.012 0.004 15 0 "[ . 1 . 2]"
1 30 LEU 0.092 0.008 18 0 "[ . 1 . 2]"
1 31 GLN 0.036 0.012 11 0 "[ . 1 . 2]"
1 32 ALA 0.369 0.017 12 0 "[ . 1 . 2]"
1 33 LEU 0.217 0.016 19 0 "[ . 1 . 2]"
1 34 CYS 0.162 0.029 13 0 "[ . 1 . 2]"
1 35 PRO 0.192 0.046 18 0 "[ . 1 . 2]"
1 36 ASP 0.001 0.001 5 0 "[ . 1 . 2]"
1 37 CYS 0.043 0.020 14 0 "[ . 1 . 2]"
1 38 ARG 0.164 0.016 19 0 "[ . 1 . 2]"
1 39 GLN 0.133 0.029 13 0 "[ . 1 . 2]"
1 40 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 41 LEU 0.496 0.046 18 0 "[ . 1 . 2]"
1 42 GLN 0.112 0.023 12 0 "[ . 1 . 2]"
1 43 VAL 0.125 0.020 8 0 "[ . 1 . 2]"
1 44 LEU 0.288 0.021 16 0 "[ . 1 . 2]"
1 45 LYS 0.017 0.006 16 0 "[ . 1 . 2]"
1 46 ALA 0.023 0.006 5 0 "[ . 1 . 2]"
1 47 CYS 0.013 0.003 3 0 "[ . 1 . 2]"
1 48 GLY 0.006 0.003 3 0 "[ . 1 . 2]"
1 49 ALA 0.025 0.006 7 0 "[ . 1 . 2]"
1 50 VAL 0.033 0.010 15 0 "[ . 1 . 2]"
1 51 ASP 0.148 0.017 12 0 "[ . 1 . 2]"
1 52 TYR 0.180 0.016 14 0 "[ . 1 . 2]"
1 53 PHE 0.641 0.027 12 0 "[ . 1 . 2]"
1 54 CYS 0.383 0.026 15 0 "[ . 1 . 2]"
1 55 GLN 0.012 0.005 12 0 "[ . 1 . 2]"
1 56 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 HIS 0.008 0.008 6 0 "[ . 1 . 2]"
1 59 GLY 0.177 0.026 15 0 "[ . 1 . 2]"
1 60 LEU 0.292 0.027 12 0 "[ . 1 . 2]"
1 61 ILE 0.164 0.016 1 0 "[ . 1 . 2]"
1 62 SER 0.006 0.005 7 0 "[ . 1 . 2]"
1 63 LYS 0.130 0.026 7 0 "[ . 1 . 2]"
1 64 LYS 0.002 0.002 4 0 "[ . 1 . 2]"
1 65 ARG 0.038 0.016 1 0 "[ . 1 . 2]"
1 66 VAL 0.252 0.020 12 0 "[ . 1 . 2]"
1 67 ASN 0.040 0.013 12 0 "[ . 1 . 2]"
1 68 PHE 0.107 0.020 12 0 "[ . 1 . 2]"
1 69 VAL 0.024 0.008 12 0 "[ . 1 . 2]"
1 70 ILE 0.100 0.009 9 0 "[ . 1 . 2]"
1 71 SER 0.016 0.008 18 0 "[ . 1 . 2]"
1 72 ASP 0.005 0.005 17 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 GLU QB 1 11 ALA MB 1.800 . 5.000 3.958 2.049 5.005 0.005 19 0 "[ . 1 . 2]" 2
2 1 2 GLU QB 1 3 ILE H 1.800 . 4.500 3.004 1.807 3.842 . 0 0 "[ . 1 . 2]" 2
3 1 2 GLU QB 1 4 THR MG 1.800 . 5.000 3.828 2.220 5.006 0.006 19 0 "[ . 1 . 2]" 2
4 1 2 GLU QG 1 11 ALA MB 1.800 . 5.000 3.684 2.199 5.009 0.009 11 0 "[ . 1 . 2]" 2
5 1 2 GLU QG 1 3 ILE H 1.800 . 5.000 3.427 2.082 4.806 . 0 0 "[ . 1 . 2]" 2
6 1 2 GLU QG 1 4 THR MG 1.800 . 5.000 4.341 1.799 5.010 0.010 5 0 "[ . 1 . 2]" 2
7 1 3 ILE HA 1 4 THR H 1.800 . 3.500 2.431 2.106 3.515 0.015 9 0 "[ . 1 . 2]" 2
8 1 3 ILE HB 1 12 LEU QB 1.800 . 5.000 2.628 1.973 3.121 . 0 0 "[ . 1 . 2]" 2
9 1 3 ILE HB 1 12 LEU MD1 1.800 . 5.000 2.824 1.803 5.001 0.001 1 0 "[ . 1 . 2]" 2
10 1 3 ILE HB 1 12 LEU MD2 1.800 . 5.000 4.821 4.332 5.009 0.009 17 0 "[ . 1 . 2]" 2
11 1 3 ILE HB 1 4 THR H 1.800 . 5.000 3.473 1.873 4.402 . 0 0 "[ . 1 . 2]" 2
12 1 3 ILE MD 1 14 ARG QD 1.800 . 5.000 3.150 2.092 4.794 . 0 0 "[ . 1 . 2]" 2
13 1 3 ILE MD 1 19 ALA MB 1.800 . 5.000 3.100 2.163 4.135 . 0 0 "[ . 1 . 2]" 2
14 1 3 ILE MD 1 30 LEU MD1 1.800 . 5.000 3.118 1.837 4.383 . 0 0 "[ . 1 . 2]" 2
15 1 3 ILE MD 1 30 LEU MD2 1.800 . 5.000 3.637 1.802 4.999 . 0 0 "[ . 1 . 2]" 2
16 1 3 ILE QG 1 12 LEU QD 1.800 . 5.000 3.910 3.070 4.821 . 0 0 "[ . 1 . 2]" 2
17 1 3 ILE MG 1 12 LEU QD 1.800 . 5.000 2.681 1.798 3.834 0.002 13 0 "[ . 1 . 2]" 2
18 1 3 ILE MG 1 30 LEU MD1 1.800 . 5.000 3.658 2.023 5.006 0.006 11 0 "[ . 1 . 2]" 2
19 1 3 ILE MG 1 30 LEU MD2 1.800 . 5.000 3.390 2.391 4.995 . 0 0 "[ . 1 . 2]" 2
20 1 3 ILE MG 1 4 THR H 1.800 . 5.000 3.395 2.303 4.085 . 0 0 "[ . 1 . 2]" 2
21 1 3 ILE H 1 4 THR H 1.800 . 5.000 4.026 2.595 4.609 . 0 0 "[ . 1 . 2]" 2
22 1 4 THR HA 1 11 ALA HA 1.800 . 5.000 2.786 1.932 3.579 . 0 0 "[ . 1 . 2]" 2
23 1 4 THR HA 1 12 LEU QD 1.800 . 5.000 3.266 1.906 4.366 . 0 0 "[ . 1 . 2]" 2
24 1 4 THR HA 1 12 LEU HG 1.800 . 5.000 2.750 1.864 4.652 . 0 0 "[ . 1 . 2]" 2
25 1 4 THR HA 1 12 LEU H 1.800 . 5.000 3.234 2.380 4.147 . 0 0 "[ . 1 . 2]" 2
26 1 4 THR HA 1 5 CYS H 1.800 . 3.500 2.209 2.125 2.362 . 0 0 "[ . 1 . 2]" 2
27 1 4 THR HB 1 5 CYS H 1.800 . 5.000 3.490 2.449 4.173 . 0 0 "[ . 1 . 2]" 2
28 1 4 THR HB 1 9 HIS HA 1.800 . 5.000 3.800 1.870 5.004 0.004 2 0 "[ . 1 . 2]" 2
29 1 4 THR MG 1 10 HIS HA 1.800 . 5.000 3.773 2.612 5.005 0.005 11 0 "[ . 1 . 2]" 2
30 1 4 THR MG 1 11 ALA HA 1.800 . 5.000 2.797 1.793 3.880 0.007 15 0 "[ . 1 . 2]" 2
31 1 4 THR MG 1 11 ALA MB 1.800 . 5.000 3.766 2.761 4.804 . 0 0 "[ . 1 . 2]" 2
32 1 4 THR MG 1 11 ALA H 1.800 . 5.000 3.609 1.797 4.791 0.003 5 0 "[ . 1 . 2]" 2
33 1 4 THR MG 1 12 LEU H 1.800 . 5.000 4.222 3.156 5.006 0.006 3 0 "[ . 1 . 2]" 2
34 1 4 THR MG 1 5 CYS H 1.800 . 5.000 3.147 2.305 4.035 . 0 0 "[ . 1 . 2]" 2
35 1 4 THR MG 1 9 HIS HA 1.800 . 5.000 2.993 1.793 4.521 0.007 10 0 "[ . 1 . 2]" 2
36 1 4 THR MG 1 9 HIS QB 1.800 . 5.000 4.098 3.112 5.013 0.013 12 0 "[ . 1 . 2]" 2
37 1 4 THR MG 1 9 HIS HD2 1.800 . 5.000 3.749 1.957 5.003 0.003 4 0 "[ . 1 . 2]" 2
38 1 4 THR H 1 12 LEU QD 1.800 . 5.000 3.581 2.739 4.847 . 0 0 "[ . 1 . 2]" 2
39 1 5 CYS HA 1 12 LEU MD1 1.800 . 5.000 2.847 2.256 3.222 . 0 0 "[ . 1 . 2]" 2
40 1 5 CYS HA 1 12 LEU MD2 1.800 . 5.000 3.300 2.518 4.069 . 0 0 "[ . 1 . 2]" 2
41 1 5 CYS HA 1 12 LEU HG 1.800 . 5.000 3.936 3.096 5.004 0.004 1 0 "[ . 1 . 2]" 2
42 1 5 CYS HA 1 6 PRO QD 1.800 . 3.900 1.932 1.793 2.016 0.007 5 0 "[ . 1 . 2]" 2
43 1 5 CYS HA 1 70 ILE MD 1.800 . 5.000 4.309 2.857 5.009 0.009 9 0 "[ . 1 . 2]" 2
44 1 5 CYS QB 1 12 LEU MD1 1.800 . 5.000 2.975 1.995 4.282 . 0 0 "[ . 1 . 2]" 2
45 1 5 CYS QB 1 12 LEU MD2 1.800 . 5.000 2.037 1.792 3.496 0.008 18 0 "[ . 1 . 2]" 2
46 1 5 CYS QB 1 28 PHE QE 1.800 . 5.000 3.243 1.929 4.308 . 0 0 "[ . 1 . 2]" 2
47 1 5 CYS QB 1 7 VAL H 1.800 . 5.000 3.567 2.647 4.206 . 0 0 "[ . 1 . 2]" 2
48 1 5 CYS QB 1 9 HIS H 1.800 . 5.000 4.007 2.186 5.014 0.014 15 0 "[ . 1 . 2]" 2
49 1 5 CYS H 1 11 ALA HA 1.800 . 5.000 4.208 3.391 4.951 . 0 0 "[ . 1 . 2]" 2
50 1 5 CYS H 1 12 LEU MD1 1.800 . 5.000 3.361 1.838 4.165 . 0 0 "[ . 1 . 2]" 2
51 1 5 CYS H 1 12 LEU MD2 1.800 . 5.000 2.968 1.990 3.645 . 0 0 "[ . 1 . 2]" 2
52 1 5 CYS H 1 12 LEU HG 1.800 . 5.000 2.747 1.824 4.542 . 0 0 "[ . 1 . 2]" 2
53 1 6 PRO QD 1 12 LEU QD 1.800 . 5.000 3.483 2.700 3.954 . 0 0 "[ . 1 . 2]" 2
54 1 6 PRO QD 1 28 PHE HZ 1.800 . 5.000 3.634 2.793 4.402 . 0 0 "[ . 1 . 2]" 2
55 1 6 PRO QD 1 70 ILE MD 1.800 . 5.000 3.582 2.589 4.182 . 0 0 "[ . 1 . 2]" 2
56 1 6 PRO QD 1 7 VAL H 1.800 . 5.000 2.933 2.658 3.304 . 0 0 "[ . 1 . 2]" 2
57 1 6 PRO QG 1 28 PHE HZ 1.800 . 5.000 4.635 3.924 5.005 0.005 4 0 "[ . 1 . 2]" 2
58 1 6 PRO QG 1 70 ILE MD 1.800 . 5.000 4.194 2.039 5.003 0.003 10 0 "[ . 1 . 2]" 2
59 1 6 PRO QG 1 7 VAL H 1.800 . 5.000 3.005 1.850 4.146 . 0 0 "[ . 1 . 2]" 2
60 1 7 VAL QG 1 24 CYS QB 1.800 . 5.000 4.117 2.851 5.010 0.010 18 0 "[ . 1 . 2]" 2
61 1 7 VAL QG 1 28 PHE HZ 1.800 . 5.000 4.166 2.873 4.987 . 0 0 "[ . 1 . 2]" 2
62 1 7 VAL H 1 9 HIS H 1.800 . 5.000 4.305 3.240 5.014 0.014 19 0 "[ . 1 . 2]" 2
63 1 8 CYS QB 1 12 LEU QD 1.800 . 5.000 4.547 2.995 5.011 0.011 18 0 "[ . 1 . 2]" 2
64 1 8 CYS QB 1 23 THR MG 1.800 . 5.000 3.614 2.368 5.015 0.015 16 0 "[ . 1 . 2]" 2
65 1 8 CYS QB 1 23 THR H 1.800 . 5.000 4.729 4.311 5.026 0.026 7 0 "[ . 1 . 2]" 2
66 1 8 CYS QB 1 9 HIS H 1.800 . 4.500 3.467 2.447 3.993 . 0 0 "[ . 1 . 2]" 2
67 1 10 HIS HA 1 11 ALA H 1.800 . 3.500 2.756 2.213 3.519 0.019 15 0 "[ . 1 . 2]" 2
68 1 10 HIS QB 1 11 ALA H 1.800 . 4.500 2.659 1.784 4.012 0.016 15 0 "[ . 1 . 2]" 2
69 1 10 HIS HD2 1 23 THR MG 1.800 . 5.000 4.406 2.561 5.008 0.008 3 0 "[ . 1 . 2]" 2
70 1 10 HIS HE1 1 23 THR MG 1.800 . 5.000 4.338 2.159 5.010 0.010 11 0 "[ . 1 . 2]" 2
71 1 11 ALA HA 1 12 LEU H 1.800 . 3.500 2.277 2.131 2.638 . 0 0 "[ . 1 . 2]" 2
72 1 11 ALA MB 1 12 LEU H 1.800 . 4.500 2.723 1.917 3.173 . 0 0 "[ . 1 . 2]" 2
73 1 12 LEU HA 1 13 GLU H 1.800 . 3.500 2.269 2.079 2.542 . 0 0 "[ . 1 . 2]" 2
74 1 12 LEU QB 1 13 GLU H 1.800 . 4.500 2.785 2.117 3.431 . 0 0 "[ . 1 . 2]" 2
75 1 12 LEU QB 1 19 ALA MB 1.800 . 5.000 2.406 1.795 3.327 0.005 6 0 "[ . 1 . 2]" 2
76 1 12 LEU QB 1 21 CYS HA 1.800 . 5.000 4.029 2.906 4.834 . 0 0 "[ . 1 . 2]" 2
77 1 12 LEU MD1 1 19 ALA MB 1.800 . 5.000 2.496 1.952 4.651 . 0 0 "[ . 1 . 2]" 2
78 1 12 LEU MD1 1 28 PHE QD 1.800 . 5.000 2.752 2.078 4.264 . 0 0 "[ . 1 . 2]" 2
79 1 12 LEU MD1 1 28 PHE QE 1.800 . 5.000 3.098 2.627 3.564 . 0 0 "[ . 1 . 2]" 2
80 1 12 LEU MD1 1 28 PHE HZ 1.800 . 5.000 4.649 4.048 5.006 0.006 18 0 "[ . 1 . 2]" 2
81 1 12 LEU MD2 1 19 ALA MB 1.800 . 5.000 3.435 2.782 4.619 . 0 0 "[ . 1 . 2]" 2
82 1 12 LEU MD2 1 28 PHE QD 1.800 . 5.000 3.223 2.292 4.987 . 0 0 "[ . 1 . 2]" 2
83 1 12 LEU MD2 1 28 PHE QE 1.800 . 5.000 2.725 2.102 4.051 . 0 0 "[ . 1 . 2]" 2
84 1 12 LEU QD 1 13 GLU H 1.800 . 5.000 3.302 2.825 3.892 . 0 0 "[ . 1 . 2]" 2
85 1 12 LEU QD 1 21 CYS HA 1.800 . 5.000 2.106 1.791 2.443 0.009 18 0 "[ . 1 . 2]" 2
86 1 12 LEU QD 1 21 CYS H 1.800 . 5.000 3.479 2.947 4.050 . 0 0 "[ . 1 . 2]" 2
87 1 12 LEU QD 1 22 GLU H 1.800 . 5.000 3.391 2.484 4.212 . 0 0 "[ . 1 . 2]" 2
88 1 12 LEU QD 1 28 PHE QB 1.800 . 5.000 3.434 2.827 4.344 . 0 0 "[ . 1 . 2]" 2
89 1 12 LEU QD 1 28 PHE HZ 1.800 . 5.000 4.021 3.497 4.662 . 0 0 "[ . 1 . 2]" 2
90 1 12 LEU HG 1 21 CYS HA 1.800 . 5.000 4.598 2.044 5.007 0.007 7 0 "[ . 1 . 2]" 2
91 1 13 GLU HA 1 14 ARG H 1.800 . 3.500 2.177 2.089 2.289 . 0 0 "[ . 1 . 2]" 2
92 1 13 GLU QB 1 20 HIS QB 1.800 . 5.000 2.703 2.038 3.524 . 0 0 "[ . 1 . 2]" 2
93 1 13 GLU QB 1 20 HIS HD2 1.800 . 5.000 3.655 2.053 5.000 . 0 0 "[ . 1 . 2]" 2
94 1 13 GLU QB 1 20 HIS H 1.800 . 5.000 3.459 2.582 4.088 . 0 0 "[ . 1 . 2]" 2
95 1 13 GLU QG 1 14 ARG H 1.800 . 5.000 3.504 2.258 4.918 . 0 0 "[ . 1 . 2]" 2
96 1 13 GLU H 1 14 ARG H 1.800 . 5.000 4.336 4.011 4.512 . 0 0 "[ . 1 . 2]" 2
97 1 13 GLU H 1 20 HIS H 1.800 . 4.000 3.398 2.835 3.991 . 0 0 "[ . 1 . 2]" 2
98 1 14 ARG HA 1 15 ASN H 1.800 . 3.500 2.150 2.108 2.218 . 0 0 "[ . 1 . 2]" 2
99 1 14 ARG HA 1 19 ALA HA 1.800 . 3.000 2.382 1.798 3.004 0.004 15 0 "[ . 1 . 2]" 2
100 1 14 ARG HA 1 20 HIS H 1.800 . 4.000 3.489 2.668 4.009 0.009 8 0 "[ . 1 . 2]" 2
101 1 14 ARG QB 1 15 ASN H 1.800 . 4.500 3.625 2.721 4.001 . 0 0 "[ . 1 . 2]" 2
102 1 14 ARG QG 1 15 ASN H 1.800 . 5.000 3.631 2.497 4.712 . 0 0 "[ . 1 . 2]" 2
103 1 14 ARG QG 1 16 GLY H 1.800 . 5.000 3.275 1.792 5.009 0.009 15 0 "[ . 1 . 2]" 2
104 1 15 ASN QB 1 16 GLY H 1.800 . 4.500 3.389 1.805 4.026 . 0 0 "[ . 1 . 2]" 2
105 1 15 ASN QB 1 18 THR MG 1.800 . 5.000 4.028 1.962 4.699 . 0 0 "[ . 1 . 2]" 2
106 1 15 ASN QB 1 18 THR H 1.800 . 5.000 3.333 2.238 4.187 . 0 0 "[ . 1 . 2]" 2
107 1 15 ASN H 1 18 THR H 1.800 . 4.000 3.668 3.169 4.012 0.012 1 0 "[ . 1 . 2]" 2
108 1 15 ASN H 1 19 ALA HA 1.800 . 4.000 2.980 2.612 3.746 . 0 0 "[ . 1 . 2]" 2
109 1 15 ASN H 1 19 ALA MB 1.800 . 5.000 4.348 3.934 5.005 0.005 6 0 "[ . 1 . 2]" 2
110 1 17 ASP HA 1 30 LEU QD 1.800 . 5.000 4.316 2.936 5.001 0.001 8 0 "[ . 1 . 2]" 2
111 1 17 ASP QB 1 18 THR H 1.800 . 4.500 3.286 2.466 3.896 . 0 0 "[ . 1 . 2]" 2
112 1 17 ASP H 1 18 THR H 1.800 . 5.000 2.461 2.044 3.640 . 0 0 "[ . 1 . 2]" 2
113 1 18 THR HA 1 19 ALA H 1.800 . 3.500 2.307 2.141 2.553 . 0 0 "[ . 1 . 2]" 2
114 1 18 THR HA 1 29 SER HA 1.800 . 4.000 2.943 1.959 3.800 . 0 0 "[ . 1 . 2]" 2
115 1 18 THR HA 1 30 LEU QD 1.800 . 5.000 3.292 2.035 4.435 . 0 0 "[ . 1 . 2]" 2
116 1 18 THR HA 1 30 LEU HG 1.800 . 5.000 3.597 2.412 5.003 0.003 1 0 "[ . 1 . 2]" 2
117 1 18 THR HA 1 30 LEU H 1.800 . 4.000 2.976 2.441 3.831 . 0 0 "[ . 1 . 2]" 2
118 1 18 THR HB 1 19 ALA H 1.800 . 5.000 3.425 2.350 4.066 . 0 0 "[ . 1 . 2]" 2
119 1 18 THR HB 1 27 ASP QB 1.800 . 5.000 3.862 2.063 5.002 0.002 7 0 "[ . 1 . 2]" 2
120 1 18 THR MG 1 19 ALA H 1.800 . 5.000 2.798 1.798 3.618 0.002 17 0 "[ . 1 . 2]" 2
121 1 18 THR MG 1 27 ASP QB 1.800 . 5.000 2.721 1.799 4.721 0.001 19 0 "[ . 1 . 2]" 2
122 1 18 THR MG 1 29 SER HA 1.800 . 5.000 2.917 1.798 4.770 0.002 9 0 "[ . 1 . 2]" 2
123 1 18 THR H 1 30 LEU QD 1.800 . 5.000 4.204 3.292 5.001 0.001 6 0 "[ . 1 . 2]" 2
124 1 19 ALA HA 1 20 HIS H 1.800 . 3.500 2.176 2.126 2.315 . 0 0 "[ . 1 . 2]" 2
125 1 19 ALA HA 1 30 LEU QD 1.800 . 5.000 3.496 2.927 4.516 . 0 0 "[ . 1 . 2]" 2
126 1 19 ALA MB 1 20 HIS H 1.800 . 4.500 3.141 2.578 3.442 . 0 0 "[ . 1 . 2]" 2
127 1 19 ALA MB 1 28 PHE QB 1.800 . 5.000 2.218 1.796 2.760 0.004 5 0 "[ . 1 . 2]" 2
128 1 19 ALA MB 1 28 PHE QD 1.800 . 5.000 2.852 2.407 3.525 . 0 0 "[ . 1 . 2]" 2
129 1 19 ALA MB 1 28 PHE H 1.800 . 5.000 3.172 2.810 3.690 . 0 0 "[ . 1 . 2]" 2
130 1 19 ALA MB 1 30 LEU QD 1.800 . 5.000 1.909 1.796 2.545 0.004 18 0 "[ . 1 . 2]" 2
131 1 19 ALA H 1 30 LEU QD 1.800 . 5.000 3.161 2.168 3.758 . 0 0 "[ . 1 . 2]" 2
132 1 20 HIS HA 1 21 CYS H 1.800 . 3.500 2.158 2.112 2.215 . 0 0 "[ . 1 . 2]" 2
133 1 20 HIS HA 1 27 ASP HA 1.800 . 3.000 2.422 2.030 2.785 . 0 0 "[ . 1 . 2]" 2
134 1 20 HIS HA 1 28 PHE QD 1.800 . 5.000 4.347 3.680 5.001 0.001 16 0 "[ . 1 . 2]" 2
135 1 20 HIS QB 1 21 CYS H 1.800 . 4.500 3.757 3.642 3.862 . 0 0 "[ . 1 . 2]" 2
136 1 20 HIS QB 1 27 ASP HA 1.800 . 5.000 4.100 3.709 4.489 . 0 0 "[ . 1 . 2]" 2
137 1 20 HIS HD2 1 22 GLU HA 1.800 . 5.000 3.263 2.738 3.999 . 0 0 "[ . 1 . 2]" 2
138 1 20 HIS HD2 1 22 GLU QG 1.800 . 5.000 4.345 2.500 5.021 0.021 11 0 "[ . 1 . 2]" 2
139 1 20 HIS HE1 1 25 ALA HA 1.800 . 5.000 3.781 2.511 5.003 0.003 10 0 "[ . 1 . 2]" 2
140 1 20 HIS HE1 1 25 ALA MB 1.800 . 5.000 3.969 3.129 5.005 0.005 5 0 "[ . 1 . 2]" 2
141 1 21 CYS HA 1 22 GLU H 1.800 . 3.500 2.165 2.038 2.294 . 0 0 "[ . 1 . 2]" 2
142 1 21 CYS QB 1 22 GLU H 1.800 . 4.500 3.583 2.558 3.924 . 0 0 "[ . 1 . 2]" 2
143 1 21 CYS QB 1 25 ALA H 1.800 . 5.000 4.323 2.924 5.013 0.013 10 0 "[ . 1 . 2]" 2
144 1 21 CYS QB 1 26 LYS QB 1.800 . 5.000 2.773 2.022 3.939 . 0 0 "[ . 1 . 2]" 2
145 1 21 CYS QB 1 26 LYS H 1.800 . 5.000 2.402 1.794 3.528 0.006 8 0 "[ . 1 . 2]" 2
146 1 21 CYS QB 1 28 PHE HZ 1.800 . 5.000 4.211 3.462 5.009 0.009 15 0 "[ . 1 . 2]" 2
147 1 21 CYS H 1 26 LYS H 1.800 . 4.000 3.391 2.789 4.003 0.003 13 0 "[ . 1 . 2]" 2
148 1 21 CYS H 1 27 ASP HA 1.800 . 4.000 3.252 2.550 4.003 0.003 13 0 "[ . 1 . 2]" 2
149 1 22 GLU QB 1 23 THR H 1.800 . 4.500 2.631 1.795 3.696 0.005 1 0 "[ . 1 . 2]" 2
150 1 22 GLU H 1 23 THR H 1.800 . 5.000 2.730 2.140 3.707 . 0 0 "[ . 1 . 2]" 2
151 1 23 THR HB 1 24 CYS H 1.800 . 5.000 3.662 2.516 4.475 . 0 0 "[ . 1 . 2]" 2
152 1 23 THR MG 1 24 CYS H 1.800 . 5.000 3.960 3.051 4.415 . 0 0 "[ . 1 . 2]" 2
153 1 23 THR H 1 24 CYS H 1.800 . 5.000 3.226 2.122 4.615 . 0 0 "[ . 1 . 2]" 2
154 1 24 CYS QB 1 25 ALA H 1.800 . 4.500 3.144 2.154 3.920 . 0 0 "[ . 1 . 2]" 2
155 1 24 CYS QB 1 26 LYS QB 1.800 . 5.000 3.394 2.046 5.005 0.005 8 0 "[ . 1 . 2]" 2
156 1 24 CYS QB 1 26 LYS QD 1.800 . 5.000 3.599 2.230 5.016 0.016 15 0 "[ . 1 . 2]" 2
157 1 24 CYS QB 1 26 LYS QG 1.800 . 5.000 3.476 1.797 5.010 0.010 3 0 "[ . 1 . 2]" 2
158 1 24 CYS H 1 25 ALA H 1.800 . 5.000 3.385 1.795 4.442 0.005 12 0 "[ . 1 . 2]" 2
159 1 25 ALA MB 1 26 LYS H 1.800 . 4.500 3.562 3.214 3.705 . 0 0 "[ . 1 . 2]" 2
160 1 25 ALA H 1 26 LYS H 1.800 . 5.000 3.375 2.470 4.441 . 0 0 "[ . 1 . 2]" 2
161 1 26 LYS QB 1 28 PHE HZ 1.800 . 5.000 3.290 2.597 4.490 . 0 0 "[ . 1 . 2]" 2
162 1 26 LYS QD 1 28 PHE HZ 1.800 . 5.000 3.015 2.179 4.998 . 0 0 "[ . 1 . 2]" 2
163 1 26 LYS QE 1 28 PHE HZ 1.800 . 5.000 3.496 1.920 5.004 0.004 16 0 "[ . 1 . 2]" 2
164 1 26 LYS QG 1 28 PHE HZ 1.800 . 5.000 4.011 2.533 4.872 . 0 0 "[ . 1 . 2]" 2
165 1 27 ASP HA 1 28 PHE H 1.800 . 3.500 2.148 2.098 2.237 . 0 0 "[ . 1 . 2]" 2
166 1 27 ASP QB 1 28 PHE H 1.800 . 4.500 3.143 2.699 3.502 . 0 0 "[ . 1 . 2]" 2
167 1 28 PHE HA 1 29 SER H 1.800 . 3.500 2.180 2.112 2.321 . 0 0 "[ . 1 . 2]" 2
168 1 28 PHE HA 1 70 ILE MG 1.800 . 5.000 3.599 2.870 4.668 . 0 0 "[ . 1 . 2]" 2
169 1 28 PHE QB 1 29 SER H 1.800 . 4.500 3.152 2.632 3.628 . 0 0 "[ . 1 . 2]" 2
170 1 28 PHE QB 1 30 LEU QD 1.800 . 5.000 2.997 2.503 3.458 . 0 0 "[ . 1 . 2]" 2
171 1 28 PHE QB 1 70 ILE MD 1.800 . 5.000 2.655 2.012 3.692 . 0 0 "[ . 1 . 2]" 2
172 1 28 PHE QB 1 70 ILE MG 1.800 . 5.000 2.069 1.796 3.475 0.004 5 0 "[ . 1 . 2]" 2
173 1 28 PHE QD 1 70 ILE MD 1.800 . 5.000 2.927 2.376 3.570 . 0 0 "[ . 1 . 2]" 2
174 1 28 PHE QD 1 70 ILE MG 1.800 . 5.000 2.575 1.797 3.574 0.003 3 0 "[ . 1 . 2]" 2
175 1 28 PHE H 1 30 LEU QD 1.800 . 5.000 4.672 3.896 5.000 0.000 2 0 "[ . 1 . 2]" 2
176 1 28 PHE HZ 1 70 ILE MD 1.800 . 5.000 4.689 4.222 5.006 0.006 1 0 "[ . 1 . 2]" 2
177 1 29 SER HA 1 30 LEU H 1.800 . 3.500 2.173 2.140 2.259 . 0 0 "[ . 1 . 2]" 2
178 1 29 SER QB 1 30 LEU H 1.800 . 4.500 3.402 3.034 3.877 . 0 0 "[ . 1 . 2]" 2
179 1 29 SER QB 1 70 ILE MG 1.800 . 5.000 4.419 3.312 5.004 0.004 15 0 "[ . 1 . 2]" 2
180 1 29 SER H 1 70 ILE MG 1.800 . 5.000 3.570 2.852 4.314 . 0 0 "[ . 1 . 2]" 2
181 1 30 LEU HA 1 70 ILE HA 1.800 . 3.000 2.737 2.232 3.003 0.003 19 0 "[ . 1 . 2]" 2
182 1 30 LEU HA 1 70 ILE MG 1.800 . 5.000 4.210 3.418 4.700 . 0 0 "[ . 1 . 2]" 2
183 1 30 LEU HA 1 71 SER H 1.800 . 4.000 3.438 2.718 4.008 0.008 18 0 "[ . 1 . 2]" 2
184 1 30 LEU QB 1 68 PHE QB 1.800 . 5.000 2.612 1.798 3.501 0.002 7 0 "[ . 1 . 2]" 2
185 1 30 LEU QB 1 68 PHE QD 1.800 . 5.000 2.998 2.108 4.116 . 0 0 "[ . 1 . 2]" 2
186 1 30 LEU MD1 1 70 ILE MD 1.800 . 5.000 4.651 3.328 5.006 0.006 13 0 "[ . 1 . 2]" 2
187 1 30 LEU MD2 1 68 PHE QD 1.800 . 5.000 4.271 3.539 5.004 0.004 17 0 "[ . 1 . 2]" 2
188 1 30 LEU MD2 1 70 ILE MD 1.800 . 5.000 3.494 3.019 5.005 0.005 14 0 "[ . 1 . 2]" 2
189 1 30 LEU QD 1 68 PHE QB 1.800 . 5.000 2.518 1.869 3.330 . 0 0 "[ . 1 . 2]" 2
190 1 30 LEU QD 1 68 PHE QD 1.800 . 5.000 3.460 2.453 4.026 . 0 0 "[ . 1 . 2]" 2
191 1 30 LEU QD 1 70 ILE HA 1.800 . 5.000 2.650 2.062 3.693 . 0 0 "[ . 1 . 2]" 2
192 1 30 LEU QD 1 70 ILE HB 1.800 . 5.000 4.314 3.971 5.005 0.005 20 0 "[ . 1 . 2]" 2
193 1 30 LEU QD 1 71 SER H 1.800 . 5.000 4.081 3.361 5.003 0.003 9 0 "[ . 1 . 2]" 2
194 1 31 GLN HA 1 32 ALA H 1.800 . 3.500 2.174 2.100 2.377 . 0 0 "[ . 1 . 2]" 2
195 1 31 GLN QB 1 32 ALA H 1.800 . 4.500 3.389 2.777 3.915 . 0 0 "[ . 1 . 2]" 2
196 1 31 GLN QB 1 33 LEU MD1 1.800 . 5.000 3.650 2.024 5.012 0.012 11 0 "[ . 1 . 2]" 2
197 1 31 GLN QB 1 33 LEU MD2 1.800 . 5.000 3.821 2.170 4.996 . 0 0 "[ . 1 . 2]" 2
198 1 31 GLN QB 1 69 VAL QG 1.800 . 5.000 2.948 2.053 3.768 . 0 0 "[ . 1 . 2]" 2
199 1 31 GLN QB 1 71 SER QB 1.800 . 5.000 3.215 1.897 4.486 . 0 0 "[ . 1 . 2]" 2
200 1 31 GLN QG 1 32 ALA H 1.800 . 5.000 3.559 2.087 4.858 . 0 0 "[ . 1 . 2]" 2
201 1 31 GLN QG 1 33 LEU QD 1.800 . 5.000 3.603 2.240 5.010 0.010 9 0 "[ . 1 . 2]" 2
202 1 31 GLN QG 1 52 TYR QE 1.800 . 5.000 3.343 2.545 4.898 . 0 0 "[ . 1 . 2]" 2
203 1 31 GLN QG 1 69 VAL QG 1.800 . 5.000 4.123 3.106 5.006 0.006 20 0 "[ . 1 . 2]" 2
204 1 32 ALA HA 1 33 LEU H 1.800 . 3.500 2.166 2.114 2.244 . 0 0 "[ . 1 . 2]" 2
205 1 32 ALA HA 1 66 VAL QG 1.800 . 5.000 2.847 2.334 3.892 . 0 0 "[ . 1 . 2]" 2
206 1 32 ALA HA 1 68 PHE HA 1.800 . 3.000 2.361 1.897 2.805 . 0 0 "[ . 1 . 2]" 2
207 1 32 ALA HA 1 68 PHE QD 1.800 . 5.000 3.259 1.796 3.719 0.004 11 0 "[ . 1 . 2]" 2
208 1 32 ALA HA 1 69 VAL H 1.800 . 4.000 3.727 3.229 4.007 0.007 9 0 "[ . 1 . 2]" 2
209 1 32 ALA MB 1 33 LEU H 1.800 . 4.500 3.386 3.173 3.576 . 0 0 "[ . 1 . 2]" 2
210 1 32 ALA MB 1 41 LEU QB 1.800 . 5.000 4.454 3.454 4.889 . 0 0 "[ . 1 . 2]" 2
211 1 32 ALA MB 1 41 LEU QD 1.800 . 5.000 3.058 2.680 3.407 . 0 0 "[ . 1 . 2]" 2
212 1 32 ALA MB 1 51 ASP HA 1.800 . 5.000 4.225 3.809 4.695 . 0 0 "[ . 1 . 2]" 2
213 1 32 ALA MB 1 51 ASP QB 1.800 . 5.000 4.963 4.572 5.017 0.017 12 0 "[ . 1 . 2]" 2
214 1 32 ALA MB 1 52 TYR HA 1.800 . 5.000 4.255 4.079 4.449 . 0 0 "[ . 1 . 2]" 2
215 1 32 ALA MB 1 52 TYR QB 1.800 . 5.000 1.816 1.788 2.169 0.012 8 0 "[ . 1 . 2]" 2
216 1 32 ALA MB 1 52 TYR QD 1.800 . 5.000 2.764 1.875 3.547 . 0 0 "[ . 1 . 2]" 2
217 1 32 ALA MB 1 52 TYR H 1.800 . 5.000 2.783 2.393 3.347 . 0 0 "[ . 1 . 2]" 2
218 1 32 ALA MB 1 53 PHE HA 1.800 . 5.000 4.650 3.841 5.010 0.010 10 0 "[ . 1 . 2]" 2
219 1 32 ALA MB 1 53 PHE QB 1.800 . 5.000 4.754 3.869 5.013 0.013 2 0 "[ . 1 . 2]" 2
220 1 32 ALA MB 1 53 PHE QD 1.800 . 5.000 4.682 3.728 5.012 0.012 6 0 "[ . 1 . 2]" 2
221 1 32 ALA MB 1 66 VAL MG1 1.800 . 5.000 2.073 1.792 3.479 0.008 1 0 "[ . 1 . 2]" 2
222 1 32 ALA MB 1 66 VAL MG2 1.800 . 5.000 3.376 2.106 3.922 . 0 0 "[ . 1 . 2]" 2
223 1 32 ALA MB 1 68 PHE QD 1.800 . 5.000 3.052 2.186 3.592 . 0 0 "[ . 1 . 2]" 2
224 1 32 ALA MB 1 68 PHE QE 1.800 . 5.000 2.695 1.911 4.979 . 0 0 "[ . 1 . 2]" 2
225 1 33 LEU HA 1 34 CYS H 1.800 . 3.500 2.318 2.186 2.481 . 0 0 "[ . 1 . 2]" 2
226 1 33 LEU HA 1 41 LEU MD1 1.800 . 5.000 2.442 1.805 3.451 . 0 0 "[ . 1 . 2]" 2
227 1 33 LEU HA 1 41 LEU MD2 1.800 . 5.000 3.092 2.285 4.107 . 0 0 "[ . 1 . 2]" 2
228 1 33 LEU QB 1 34 CYS H 1.800 . 4.500 3.024 2.339 3.447 . 0 0 "[ . 1 . 2]" 2
229 1 33 LEU QB 1 38 ARG HA 1.800 . 5.000 3.934 2.400 4.999 . 0 0 "[ . 1 . 2]" 2
230 1 33 LEU QB 1 38 ARG QB 1.800 . 5.000 4.546 2.239 5.016 0.016 19 0 "[ . 1 . 2]" 2
231 1 33 LEU QB 1 38 ARG QG 1.800 . 5.000 3.949 2.706 5.000 0.000 3 0 "[ . 1 . 2]" 2
232 1 33 LEU QB 1 67 ASN QB 1.800 . 5.000 2.732 1.836 3.358 . 0 0 "[ . 1 . 2]" 2
233 1 33 LEU QB 1 67 ASN H 1.800 . 5.000 4.092 3.489 4.402 . 0 0 "[ . 1 . 2]" 2
234 1 33 LEU QB 1 69 VAL QG 1.800 . 5.000 2.588 1.999 3.365 . 0 0 "[ . 1 . 2]" 2
235 1 33 LEU MD1 1 38 ARG HA 1.800 . 5.000 3.294 1.801 4.947 . 0 0 "[ . 1 . 2]" 2
236 1 33 LEU MD1 1 38 ARG QG 1.800 . 5.000 3.754 2.202 5.013 0.013 12 0 "[ . 1 . 2]" 2
237 1 33 LEU MD2 1 38 ARG HA 1.800 . 5.000 3.641 2.597 5.015 0.015 13 0 "[ . 1 . 2]" 2
238 1 33 LEU QD 1 38 ARG QB 1.800 . 5.000 3.048 1.800 4.065 . 12 0 "[ . 1 . 2]" 2
239 1 33 LEU QD 1 38 ARG QG 1.800 . 5.000 2.671 1.795 4.877 0.005 14 0 "[ . 1 . 2]" 2
240 1 33 LEU QD 1 52 TYR QD 1.800 . 5.000 4.594 3.268 5.007 0.007 6 0 "[ . 1 . 2]" 2
241 1 33 LEU QD 1 69 VAL QG 1.800 . 5.000 2.258 1.792 2.953 0.008 12 0 "[ . 1 . 2]" 2
242 1 33 LEU HG 1 38 ARG QB 1.800 . 5.000 4.042 2.633 5.002 0.002 11 0 "[ . 1 . 2]" 2
243 1 33 LEU HG 1 38 ARG QD 1.800 . 5.000 4.565 3.746 5.009 0.009 1 0 "[ . 1 . 2]" 2
244 1 33 LEU H 1 66 VAL QG 1.800 . 5.000 3.177 2.290 4.491 . 0 0 "[ . 1 . 2]" 2
245 1 33 LEU H 1 67 ASN H 1.800 . 4.000 3.504 2.919 4.001 0.001 18 0 "[ . 1 . 2]" 2
246 1 33 LEU H 1 68 PHE HA 1.800 . 4.000 3.191 2.563 3.660 . 0 0 "[ . 1 . 2]" 2
247 1 34 CYS HA 1 67 ASN H 1.800 . 4.000 3.501 2.985 4.003 0.003 4 0 "[ . 1 . 2]" 2
248 1 34 CYS QB 1 41 LEU QD 1.800 . 5.000 2.119 1.781 2.815 0.019 2 0 "[ . 1 . 2]" 2
249 1 34 CYS QB 1 61 ILE QG 1.800 . 5.000 2.967 1.799 4.568 0.001 9 0 "[ . 1 . 2]" 2
250 1 34 CYS H 1 39 GLN H 1.800 . 5.000 4.261 3.156 5.029 0.029 13 0 "[ . 1 . 2]" 2
251 1 34 CYS H 1 41 LEU MD1 1.800 . 5.000 2.339 1.799 3.135 0.001 14 0 "[ . 1 . 2]" 2
252 1 34 CYS H 1 41 LEU QD 1.800 . 5.000 2.039 1.791 2.923 0.009 14 0 "[ . 1 . 2]" 2
253 1 35 PRO QD 1 36 ASP H 1.800 . 5.000 3.043 2.277 4.973 . 0 0 "[ . 1 . 2]" 2
254 1 35 PRO QD 1 41 LEU MD1 1.800 . 5.000 4.893 4.408 5.025 0.025 14 0 "[ . 1 . 2]" 2
255 1 35 PRO QD 1 41 LEU MD2 1.800 . 5.000 4.822 4.323 5.046 0.046 18 0 "[ . 1 . 2]" 2
256 1 35 PRO QD 1 61 ILE MD 1.800 . 5.000 4.181 2.906 5.005 0.005 14 0 "[ . 1 . 2]" 2
257 1 35 PRO QD 1 61 ILE QG 1.800 . 5.000 3.518 2.435 4.145 . 0 0 "[ . 1 . 2]" 2
258 1 35 PRO QD 1 61 ILE MG 1.800 . 5.000 2.953 1.798 3.974 0.002 11 0 "[ . 1 . 2]" 2
259 1 35 PRO QD 1 66 VAL HA 1.800 . 5.000 3.239 2.658 4.111 . 0 0 "[ . 1 . 2]" 2
260 1 35 PRO QD 1 67 ASN H 1.800 . 5.000 2.997 1.994 4.403 . 0 0 "[ . 1 . 2]" 2
261 1 36 ASP QB 1 37 CYS H 1.800 . 4.500 2.806 1.799 3.735 0.001 5 0 "[ . 1 . 2]" 2
262 1 36 ASP H 1 37 CYS H 1.800 . 5.000 2.697 2.137 4.090 . 0 0 "[ . 1 . 2]" 2
263 1 37 CYS HA 1 39 GLN QG 1.800 . 5.000 4.348 2.842 5.020 0.020 14 0 "[ . 1 . 2]" 2
264 1 37 CYS QB 1 39 GLN QG 1.800 . 5.000 3.769 1.905 4.936 . 0 0 "[ . 1 . 2]" 2
265 1 39 GLN HA 1 40 PRO QD 1.800 . 3.900 2.396 1.803 3.598 . 0 0 "[ . 1 . 2]" 2
266 1 39 GLN HA 1 41 LEU QD 1.800 . 5.000 4.647 3.674 5.011 0.011 3 0 "[ . 1 . 2]" 2
267 1 39 GLN QB 1 41 LEU QD 1.800 . 5.000 3.945 2.693 4.924 . 0 0 "[ . 1 . 2]" 2
268 1 40 PRO QB 1 41 LEU H 1.800 . 4.500 3.575 2.905 4.003 . 0 0 "[ . 1 . 2]" 2
269 1 41 LEU HA 1 54 CYS HA 1.800 . 5.000 3.941 2.504 5.003 0.003 6 0 "[ . 1 . 2]" 2
270 1 41 LEU QB 1 42 GLN H 1.800 . 4.500 2.192 1.777 3.204 0.023 12 0 "[ . 1 . 2]" 2
271 1 41 LEU QB 1 52 TYR HA 1.800 . 5.000 3.319 2.971 3.687 . 0 0 "[ . 1 . 2]" 2
272 1 41 LEU QB 1 52 TYR QB 1.800 . 5.000 2.298 1.796 3.517 0.004 6 0 "[ . 1 . 2]" 2
273 1 41 LEU QB 1 52 TYR QD 1.800 . 5.000 3.181 2.205 4.126 . 0 0 "[ . 1 . 2]" 2
274 1 41 LEU QB 1 53 PHE H 1.800 . 5.000 3.010 2.646 3.364 . 0 0 "[ . 1 . 2]" 2
275 1 41 LEU MD1 1 52 TYR QB 1.800 . 5.000 3.022 1.797 4.416 0.003 10 0 "[ . 1 . 2]" 2
276 1 41 LEU MD1 1 54 CYS QB 1.800 . 5.000 4.308 2.979 5.016 0.016 13 0 "[ . 1 . 2]" 2
277 1 41 LEU MD1 1 61 ILE QG 1.800 . 5.000 4.495 3.579 5.010 0.010 13 0 "[ . 1 . 2]" 2
278 1 41 LEU MD2 1 52 TYR QB 1.800 . 5.000 3.266 2.024 4.627 . 0 0 "[ . 1 . 2]" 2
279 1 41 LEU MD2 1 54 CYS QB 1.800 . 5.000 3.665 2.392 4.729 . 0 0 "[ . 1 . 2]" 2
280 1 41 LEU MD2 1 61 ILE QG 1.800 . 5.000 3.994 2.950 5.002 0.002 7 0 "[ . 1 . 2]" 2
281 1 41 LEU MD2 1 66 VAL QG 1.800 . 5.000 3.733 2.639 4.988 . 0 0 "[ . 1 . 2]" 2
282 1 41 LEU QD 1 42 GLN H 1.800 . 5.000 3.604 3.024 4.126 . 0 0 "[ . 1 . 2]" 2
283 1 41 LEU QD 1 52 TYR QD 1.800 . 5.000 3.824 2.492 4.686 . 0 0 "[ . 1 . 2]" 2
284 1 41 LEU QD 1 52 TYR H 1.800 . 5.000 4.555 4.205 4.867 . 0 0 "[ . 1 . 2]" 2
285 1 41 LEU QD 1 53 PHE HA 1.800 . 5.000 2.492 1.788 3.357 0.012 4 0 "[ . 1 . 2]" 2
286 1 41 LEU QD 1 54 CYS H 1.800 . 5.000 2.590 1.916 3.575 . 0 0 "[ . 1 . 2]" 2
287 1 41 LEU QD 1 66 VAL HA 1.800 . 5.000 4.868 4.490 5.011 0.011 9 0 "[ . 1 . 2]" 2
288 1 41 LEU QD 1 66 VAL MG1 1.800 . 5.000 3.177 2.729 3.812 . 0 0 "[ . 1 . 2]" 2
289 1 41 LEU QD 1 66 VAL MG2 1.800 . 5.000 4.049 3.086 5.003 0.003 16 0 "[ . 1 . 2]" 2
290 1 41 LEU QD 1 67 ASN H 1.800 . 5.000 4.777 4.437 5.002 0.002 19 0 "[ . 1 . 2]" 2
291 1 42 GLN HA 1 43 VAL H 1.800 . 3.500 2.150 2.118 2.208 . 0 0 "[ . 1 . 2]" 2
292 1 42 GLN QB 1 43 VAL H 1.800 . 4.500 3.567 2.854 3.925 . 0 0 "[ . 1 . 2]" 2
293 1 42 GLN QB 1 54 CYS HA 1.800 . 5.000 2.765 1.902 3.929 . 0 0 "[ . 1 . 2]" 2
294 1 42 GLN QG 1 43 VAL H 1.800 . 5.000 3.620 2.530 4.889 . 0 0 "[ . 1 . 2]" 2
295 1 42 GLN QG 1 44 LEU QD 1.800 . 5.000 3.056 1.938 4.413 . 0 0 "[ . 1 . 2]" 2
296 1 42 GLN H 1 44 LEU QD 1.800 . 5.000 4.661 4.344 4.988 . 0 0 "[ . 1 . 2]" 2
297 1 42 GLN H 1 44 LEU HG 1.800 . 5.000 4.936 4.618 5.015 0.015 10 0 "[ . 1 . 2]" 2
298 1 43 VAL HA 1 44 LEU H 1.800 . 3.500 2.153 2.065 2.234 . 0 0 "[ . 1 . 2]" 2
299 1 43 VAL HA 1 52 TYR HA 1.800 . 4.000 2.762 2.328 3.091 . 0 0 "[ . 1 . 2]" 2
300 1 43 VAL HA 1 52 TYR QD 1.800 . 5.000 3.375 2.373 3.920 . 0 0 "[ . 1 . 2]" 2
301 1 43 VAL HA 1 52 TYR QE 1.800 . 5.000 4.195 3.606 4.926 . 0 0 "[ . 1 . 2]" 2
302 1 43 VAL HA 1 53 PHE H 1.800 . 4.000 3.931 3.491 4.020 0.020 8 0 "[ . 1 . 2]" 2
303 1 43 VAL MG1 1 44 LEU H 1.800 . 5.000 3.390 2.861 4.222 . 0 0 "[ . 1 . 2]" 2
304 1 43 VAL MG1 1 52 TYR HA 1.800 . 5.000 4.410 3.918 5.016 0.016 14 0 "[ . 1 . 2]" 2
305 1 43 VAL MG1 1 52 TYR QD 1.800 . 5.000 3.910 3.347 4.619 . 0 0 "[ . 1 . 2]" 2
306 1 43 VAL MG1 1 52 TYR QE 1.800 . 5.000 3.450 2.591 4.265 . 0 0 "[ . 1 . 2]" 2
307 1 43 VAL MG2 1 44 LEU H 1.800 . 5.000 4.054 2.817 4.322 . 0 0 "[ . 1 . 2]" 2
308 1 43 VAL MG2 1 52 TYR HA 1.800 . 5.000 4.076 3.816 4.376 . 0 0 "[ . 1 . 2]" 2
309 1 43 VAL MG2 1 52 TYR QD 1.800 . 5.000 2.840 2.186 3.770 . 0 0 "[ . 1 . 2]" 2
310 1 43 VAL MG2 1 52 TYR QE 1.800 . 5.000 2.428 1.889 3.252 . 0 0 "[ . 1 . 2]" 2
311 1 43 VAL QG 1 45 LYS QE 1.800 . 5.000 3.266 1.797 4.773 0.003 14 0 "[ . 1 . 2]" 2
312 1 43 VAL QG 1 45 LYS QG 1.800 . 5.000 2.848 1.836 4.587 . 0 0 "[ . 1 . 2]" 2
313 1 44 LEU HA 1 45 LYS H 1.800 . 3.500 2.191 2.127 2.345 . 0 0 "[ . 1 . 2]" 2
314 1 44 LEU QB 1 51 ASP QB 1.800 . 5.000 2.341 1.859 2.577 . 0 0 "[ . 1 . 2]" 2
315 1 44 LEU QB 1 52 TYR HA 1.800 . 5.000 4.600 4.142 4.997 . 0 0 "[ . 1 . 2]" 2
316 1 44 LEU MD2 1 51 ASP QB 1.800 . 5.000 4.825 4.392 5.010 0.010 5 0 "[ . 1 . 2]" 2
317 1 44 LEU QD 1 45 LYS H 1.800 . 5.000 3.728 3.412 4.030 . 0 0 "[ . 1 . 2]" 2
318 1 44 LEU QD 1 51 ASP QB 1.800 . 5.000 3.095 2.486 3.770 . 0 0 "[ . 1 . 2]" 2
319 1 44 LEU QD 1 52 TYR HA 1.800 . 5.000 4.404 3.976 4.885 . 0 0 "[ . 1 . 2]" 2
320 1 44 LEU QD 1 53 PHE HA 1.800 . 5.000 4.313 4.105 4.752 . 0 0 "[ . 1 . 2]" 2
321 1 44 LEU QD 1 53 PHE QB 1.800 . 5.000 2.069 1.793 4.081 0.007 3 0 "[ . 1 . 2]" 2
322 1 44 LEU QD 1 53 PHE QD 1.800 . 5.000 2.689 2.132 3.279 . 0 0 "[ . 1 . 2]" 2
323 1 44 LEU QD 1 53 PHE QE 1.800 . 5.000 4.145 2.497 4.952 . 0 0 "[ . 1 . 2]" 2
324 1 44 LEU QD 1 53 PHE H 1.800 . 5.000 3.395 3.002 3.708 . 0 0 "[ . 1 . 2]" 2
325 1 44 LEU QD 1 54 CYS HA 1.800 . 5.000 4.612 4.040 5.011 0.011 17 0 "[ . 1 . 2]" 2
326 1 44 LEU QD 1 54 CYS H 1.800 . 5.000 4.963 4.677 5.021 0.021 16 0 "[ . 1 . 2]" 2
327 1 44 LEU HG 1 52 TYR HA 1.800 . 5.000 4.078 3.647 4.685 . 0 0 "[ . 1 . 2]" 2
328 1 44 LEU H 1 51 ASP QB 1.800 . 5.000 3.698 3.039 4.107 . 0 0 "[ . 1 . 2]" 2
329 1 44 LEU H 1 51 ASP H 1.800 . 4.000 3.344 2.922 3.569 . 0 0 "[ . 1 . 2]" 2
330 1 44 LEU H 1 52 TYR HA 1.800 . 4.000 3.164 2.772 3.532 . 0 0 "[ . 1 . 2]" 2
331 1 45 LYS HA 1 46 ALA H 1.800 . 3.500 2.159 2.103 2.288 . 0 0 "[ . 1 . 2]" 2
332 1 45 LYS HA 1 50 VAL HA 1.800 . 4.000 2.535 1.900 3.222 . 0 0 "[ . 1 . 2]" 2
333 1 45 LYS HA 1 50 VAL MG1 1.800 . 5.000 3.205 1.843 4.920 . 0 0 "[ . 1 . 2]" 2
334 1 45 LYS HA 1 50 VAL MG2 1.800 . 5.000 4.089 2.420 5.006 0.006 16 0 "[ . 1 . 2]" 2
335 1 45 LYS HA 1 51 ASP H 1.800 . 4.000 3.498 2.775 4.000 . 20 0 "[ . 1 . 2]" 2
336 1 45 LYS QB 1 46 ALA H 1.800 . 4.500 3.328 2.665 3.842 . 0 0 "[ . 1 . 2]" 2
337 1 45 LYS QB 1 50 VAL QG 1.800 . 5.000 3.227 1.798 4.837 0.002 5 0 "[ . 1 . 2]" 2
338 1 45 LYS QG 1 50 VAL QG 1.800 . 5.000 2.886 1.796 4.498 0.004 16 0 "[ . 1 . 2]" 2
339 1 46 ALA MB 1 47 CYS H 1.800 . 4.500 2.614 1.797 3.626 0.003 14 0 "[ . 1 . 2]" 2
340 1 46 ALA MB 1 49 ALA H 1.800 . 5.000 3.342 2.488 5.001 0.001 7 0 "[ . 1 . 2]" 2
341 1 46 ALA H 1 47 CYS H 1.800 . 5.000 4.056 2.412 4.637 . 0 0 "[ . 1 . 2]" 2
342 1 46 ALA H 1 49 ALA H 1.800 . 4.000 3.664 3.205 4.006 0.006 5 0 "[ . 1 . 2]" 2
343 1 47 CYS QB 1 48 GLY H 1.800 . 4.500 2.933 1.797 4.012 0.003 3 0 "[ . 1 . 2]" 2
344 1 47 CYS H 1 48 GLY H 1.800 . 5.000 3.542 2.441 4.374 . 0 0 "[ . 1 . 2]" 2
345 1 48 GLY H 1 49 ALA H 1.800 . 5.000 2.503 1.838 3.194 . 0 0 "[ . 1 . 2]" 2
346 1 49 ALA HA 1 50 VAL H 1.800 . 3.500 2.350 2.125 3.506 0.006 7 0 "[ . 1 . 2]" 2
347 1 49 ALA MB 1 50 VAL H 1.800 . 4.500 2.666 1.798 3.502 0.002 7 0 "[ . 1 . 2]" 2
348 1 50 VAL HA 1 51 ASP H 1.800 . 3.500 2.189 2.127 2.469 . 0 0 "[ . 1 . 2]" 2
349 1 50 VAL HB 1 51 ASP H 1.800 . 5.000 3.695 2.276 4.379 . 0 0 "[ . 1 . 2]" 2
350 1 50 VAL MG2 1 51 ASP H 1.800 . 5.000 3.859 2.311 4.292 . 0 0 "[ . 1 . 2]" 2
351 1 50 VAL QG 1 51 ASP H 1.800 . 5.000 3.126 2.291 3.663 . 0 0 "[ . 1 . 2]" 2
352 1 50 VAL QG 1 52 TYR QD 1.800 . 5.000 3.943 3.015 4.877 . 0 0 "[ . 1 . 2]" 2
353 1 50 VAL QG 1 52 TYR QE 1.800 . 5.000 3.272 2.218 5.010 0.010 15 0 "[ . 1 . 2]" 2
354 1 51 ASP HA 1 52 TYR H 1.800 . 3.500 2.222 2.130 2.462 . 0 0 "[ . 1 . 2]" 2
355 1 51 ASP QB 1 52 TYR H 1.800 . 4.500 3.284 2.474 3.847 . 0 0 "[ . 1 . 2]" 2
356 1 52 TYR HA 1 53 PHE H 1.800 . 3.500 2.150 2.066 2.264 . 0 0 "[ . 1 . 2]" 2
357 1 52 TYR QB 1 53 PHE H 1.800 . 4.500 3.514 3.303 3.897 . 0 0 "[ . 1 . 2]" 2
358 1 52 TYR QD 1 53 PHE H 1.800 . 5.000 4.487 3.781 4.787 . 0 0 "[ . 1 . 2]" 2
359 1 53 PHE HA 1 60 LEU HA 1.800 . 5.000 5.015 5.002 5.027 0.027 12 0 "[ . 1 . 2]" 2
360 1 53 PHE HA 1 61 ILE H 1.800 . 5.000 4.731 4.358 5.011 0.011 1 0 "[ . 1 . 2]" 2
361 1 53 PHE QB 1 54 CYS H 1.800 . 4.500 3.710 2.545 3.984 . 0 0 "[ . 1 . 2]" 2
362 1 53 PHE QD 1 55 GLN HA 1.800 . 5.000 3.776 2.580 4.576 . 0 0 "[ . 1 . 2]" 2
363 1 53 PHE QD 1 55 GLN QG 1.800 . 5.000 3.256 1.864 4.465 . 0 0 "[ . 1 . 2]" 2
364 1 53 PHE QD 1 63 LYS HA 1.800 . 5.000 4.855 4.102 5.026 0.026 7 0 "[ . 1 . 2]" 2
365 1 53 PHE QD 1 66 VAL MG1 1.800 . 5.000 4.265 3.317 4.968 . 0 0 "[ . 1 . 2]" 2
366 1 53 PHE QD 1 66 VAL MG2 1.800 . 5.000 3.752 2.982 5.004 0.004 12 0 "[ . 1 . 2]" 2
367 1 53 PHE QE 1 55 GLN HA 1.800 . 5.000 4.156 2.655 5.005 0.005 12 0 "[ . 1 . 2]" 2
368 1 53 PHE QE 1 55 GLN QG 1.800 . 5.000 3.826 2.603 5.003 0.003 14 0 "[ . 1 . 2]" 2
369 1 54 CYS QB 1 58 HIS H 1.800 . 5.000 3.471 2.578 4.629 . 0 0 "[ . 1 . 2]" 2
370 1 54 CYS QB 1 61 ILE MD 1.800 . 5.000 3.884 2.015 5.007 0.007 11 0 "[ . 1 . 2]" 2
371 1 54 CYS H 1 59 GLY H 1.800 . 5.000 4.958 4.596 5.026 0.026 15 0 "[ . 1 . 2]" 2
372 1 55 GLN QB 1 56 ASN H 1.800 . 4.500 2.442 1.826 3.530 . 0 0 "[ . 1 . 2]" 2
373 1 56 ASN QB 1 57 GLY H 1.800 . 4.500 3.036 2.215 3.918 . 0 0 "[ . 1 . 2]" 2
374 1 56 ASN H 1 57 GLY H 1.800 . 5.000 3.577 1.913 4.507 . 0 0 "[ . 1 . 2]" 2
375 1 57 GLY H 1 58 HIS H 1.800 . 5.000 3.212 2.133 4.572 . 0 0 "[ . 1 . 2]" 2
376 1 58 HIS QB 1 61 ILE MD 1.800 . 5.000 4.301 3.619 5.008 0.008 6 0 "[ . 1 . 2]" 2
377 1 58 HIS H 1 59 GLY H 1.800 . 5.000 2.824 2.272 3.987 . 0 0 "[ . 1 . 2]" 2
378 1 60 LEU QB 1 61 ILE H 1.800 . 4.500 3.069 2.590 3.646 . 0 0 "[ . 1 . 2]" 2
379 1 60 LEU QD 1 61 ILE H 1.800 . 5.000 3.891 2.185 4.480 . 0 0 "[ . 1 . 2]" 2
380 1 61 ILE HB 1 66 VAL QG 1.800 . 5.000 2.355 1.808 3.168 . 0 0 "[ . 1 . 2]" 2
381 1 61 ILE MD 1 62 SER H 1.800 . 5.000 4.387 3.429 5.005 0.005 7 0 "[ . 1 . 2]" 2
382 1 61 ILE MG 1 62 SER H 1.800 . 5.000 2.502 2.055 3.275 . 0 0 "[ . 1 . 2]" 2
383 1 61 ILE MG 1 65 ARG QB 1.800 . 5.000 2.667 1.796 3.660 0.004 18 0 "[ . 1 . 2]" 2
384 1 61 ILE MG 1 65 ARG QD 1.800 . 5.000 4.121 2.245 5.016 0.016 1 0 "[ . 1 . 2]" 2
385 1 61 ILE MG 1 66 VAL HA 1.800 . 5.000 3.164 2.626 3.766 . 0 0 "[ . 1 . 2]" 2
386 1 61 ILE MG 1 66 VAL MG1 1.800 . 5.000 3.697 2.022 4.599 . 0 0 "[ . 1 . 2]" 2
387 1 61 ILE MG 1 66 VAL MG2 1.800 . 5.000 3.005 2.070 4.455 . 0 0 "[ . 1 . 2]" 2
388 1 61 ILE MG 1 66 VAL H 1.800 . 5.000 3.844 2.969 4.927 . 0 0 "[ . 1 . 2]" 2
389 1 61 ILE MG 1 67 ASN H 1.800 . 5.000 4.697 4.040 5.013 0.013 12 0 "[ . 1 . 2]" 2
390 1 62 SER QB 1 63 LYS H 1.800 . 4.500 3.432 2.600 3.879 . 0 0 "[ . 1 . 2]" 2
391 1 62 SER QB 1 64 LYS H 1.800 . 5.000 3.156 2.656 3.931 . 0 0 "[ . 1 . 2]" 2
392 1 62 SER QB 1 65 ARG QB 1.800 . 5.000 2.652 1.812 3.354 . 0 0 "[ . 1 . 2]" 2
393 1 62 SER QB 1 65 ARG QG 1.800 . 5.000 3.445 2.161 4.987 . 0 0 "[ . 1 . 2]" 2
394 1 62 SER QB 1 65 ARG H 1.800 . 5.000 3.109 2.862 3.526 . 0 0 "[ . 1 . 2]" 2
395 1 63 LYS HA 1 66 VAL HB 1.800 . 5.000 3.427 2.190 4.634 . 0 0 "[ . 1 . 2]" 2
396 1 63 LYS HA 1 66 VAL MG1 1.800 . 5.000 3.679 1.869 4.524 . 0 0 "[ . 1 . 2]" 2
397 1 63 LYS HA 1 66 VAL MG2 1.800 . 5.000 1.908 1.788 2.207 0.012 6 0 "[ . 1 . 2]" 2
398 1 63 LYS HA 1 66 VAL H 1.800 . 5.000 3.238 2.681 4.974 . 0 0 "[ . 1 . 2]" 2
399 1 63 LYS QB 1 64 LYS H 1.800 . 4.500 3.329 2.813 3.915 . 0 0 "[ . 1 . 2]" 2
400 1 63 LYS H 1 64 LYS H 1.800 . 5.000 2.678 2.558 2.782 . 0 0 "[ . 1 . 2]" 2
401 1 64 LYS QB 1 66 VAL H 1.800 . 5.000 4.717 4.493 5.002 0.002 4 0 "[ . 1 . 2]" 2
402 1 65 ARG QB 1 66 VAL H 1.800 . 4.500 3.398 2.968 4.017 . 0 0 "[ . 1 . 2]" 2
403 1 65 ARG H 1 66 VAL H 1.800 . 5.000 2.199 1.897 3.612 . 0 0 "[ . 1 . 2]" 2
404 1 66 VAL HA 1 67 ASN H 1.800 . 3.500 2.218 2.139 2.351 . 0 0 "[ . 1 . 2]" 2
405 1 66 VAL HB 1 67 ASN H 1.800 . 5.000 3.809 2.538 4.313 . 0 0 "[ . 1 . 2]" 2
406 1 66 VAL HB 1 68 PHE QD 1.800 . 5.000 3.741 2.023 4.328 . 0 0 "[ . 1 . 2]" 2
407 1 66 VAL HB 1 68 PHE QE 1.800 . 5.000 2.935 2.370 4.323 . 0 0 "[ . 1 . 2]" 2
408 1 66 VAL MG1 1 67 ASN H 1.800 . 5.000 2.767 2.286 3.795 . 0 0 "[ . 1 . 2]" 2
409 1 66 VAL MG1 1 68 PHE QD 1.800 . 5.000 3.662 2.125 5.020 0.020 12 0 "[ . 1 . 2]" 2
410 1 66 VAL MG2 1 67 ASN H 1.800 . 5.000 3.932 3.549 4.276 . 0 0 "[ . 1 . 2]" 2
411 1 66 VAL MG2 1 68 PHE QD 1.800 . 5.000 4.368 2.278 5.014 0.014 10 0 "[ . 1 . 2]" 2
412 1 66 VAL QG 1 68 PHE HA 1.800 . 5.000 3.839 3.457 4.610 . 0 0 "[ . 1 . 2]" 2
413 1 66 VAL QG 1 68 PHE QB 1.800 . 5.000 4.289 2.802 4.651 . 0 0 "[ . 1 . 2]" 2
414 1 66 VAL QG 1 68 PHE QE 1.800 . 5.000 2.833 2.047 3.330 . 0 0 "[ . 1 . 2]" 2
415 1 66 VAL QG 1 68 PHE H 1.800 . 5.000 3.561 2.696 3.817 . 0 0 "[ . 1 . 2]" 2
416 1 66 VAL QG 1 68 PHE HZ 1.800 . 5.000 3.496 2.717 5.004 0.004 3 0 "[ . 1 . 2]" 2
417 1 67 ASN HA 1 68 PHE H 1.800 . 3.500 2.225 2.144 2.476 . 0 0 "[ . 1 . 2]" 2
418 1 67 ASN QD 1 69 VAL QG 1.800 . 5.000 3.161 2.129 4.618 . 0 0 "[ . 1 . 2]" 2
419 1 68 PHE HA 1 69 VAL H 1.800 . 3.500 2.158 2.107 2.194 . 0 0 "[ . 1 . 2]" 2
420 1 69 VAL HA 1 70 ILE H 1.800 . 3.500 2.319 2.144 2.513 . 0 0 "[ . 1 . 2]" 2
421 1 69 VAL HB 1 70 ILE H 1.800 . 5.000 2.992 2.065 4.183 . 0 0 "[ . 1 . 2]" 2
422 1 69 VAL MG1 1 70 ILE H 1.800 . 5.000 3.558 2.601 3.864 . 0 0 "[ . 1 . 2]" 2
423 1 69 VAL MG2 1 70 ILE H 1.800 . 5.000 3.229 2.173 4.121 . 0 0 "[ . 1 . 2]" 2
424 1 69 VAL QG 1 71 SER QB 1.800 . 5.000 3.707 2.078 4.822 . 0 0 "[ . 1 . 2]" 2
425 1 70 ILE HA 1 71 SER H 1.800 . 3.500 2.192 2.103 2.355 . 0 0 "[ . 1 . 2]" 2
426 1 70 ILE HB 1 71 SER H 1.800 . 5.000 4.311 4.062 4.438 . 0 0 "[ . 1 . 2]" 2
427 1 70 ILE MG 1 71 SER H 1.800 . 5.000 3.114 2.510 4.215 . 0 0 "[ . 1 . 2]" 2
428 1 71 SER HA 1 72 ASP H 1.800 . 3.500 2.396 2.109 3.410 . 0 0 "[ . 1 . 2]" 2
429 1 71 SER QB 1 72 ASP H 1.800 . 4.500 3.490 1.795 4.033 0.005 17 0 "[ . 1 . 2]" 2
430 1 71 SER H 1 72 ASP H 1.800 . 5.000 4.018 2.257 4.662 . 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 22
_Distance_constraint_stats_list.Viol_count 15
_Distance_constraint_stats_list.Viol_total 1.101
_Distance_constraint_stats_list.Viol_max 0.006
_Distance_constraint_stats_list.Viol_rms 0.0008
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0001
_Distance_constraint_stats_list.Viol_average_violations_only 0.0037
_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 13 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ASN 0.006 0.006 4 0 "[ . 1 . 2]"
1 18 THR 0.006 0.006 4 0 "[ . 1 . 2]"
1 19 ALA 0.018 0.006 9 0 "[ . 1 . 2]"
1 20 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 PHE 0.018 0.006 9 0 "[ . 1 . 2]"
1 31 GLN 0.009 0.006 14 0 "[ . 1 . 2]"
1 33 LEU 0.009 0.006 4 0 "[ . 1 . 2]"
1 44 LEU 0.011 0.005 12 0 "[ . 1 . 2]"
1 46 ALA 0.002 0.002 16 0 "[ . 1 . 2]"
1 49 ALA 0.002 0.002 16 0 "[ . 1 . 2]"
1 51 ASP 0.011 0.005 12 0 "[ . 1 . 2]"
1 67 ASN 0.009 0.006 4 0 "[ . 1 . 2]"
1 69 VAL 0.009 0.006 14 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 15 ASN H 1 18 THR O 1.700 . 2.300 1.950 1.738 2.193 . 0 0 "[ . 1 . 2]" 3
2 1 15 ASN N 1 18 THR O 2.700 2.700 3.300 2.835 2.694 3.172 0.006 4 0 "[ . 1 . 2]" 3
3 1 13 GLU O 1 20 HIS H 1.700 . 2.300 1.920 1.759 2.286 . 0 0 "[ . 1 . 2]" 3
4 1 13 GLU O 1 20 HIS N 2.700 2.700 3.300 2.842 2.708 3.026 . 0 0 "[ . 1 . 2]" 3
5 1 46 ALA H 1 49 ALA O 1.700 . 2.300 1.999 1.787 2.264 . 0 0 "[ . 1 . 2]" 3
6 1 46 ALA N 1 49 ALA O 2.700 2.700 3.300 2.884 2.698 3.189 0.002 16 0 "[ . 1 . 2]" 3
7 1 19 ALA H 1 28 PHE O 1.700 . 2.300 1.882 1.724 2.133 . 0 0 "[ . 1 . 2]" 3
8 1 19 ALA N 1 28 PHE O 2.700 2.700 3.300 2.841 2.694 3.100 0.006 4 0 "[ . 1 . 2]" 3
9 1 19 ALA O 1 28 PHE H 1.700 . 2.300 1.814 1.709 1.974 . 0 0 "[ . 1 . 2]" 3
10 1 19 ALA O 1 28 PHE N 2.700 2.700 3.300 2.777 2.694 2.911 0.006 9 0 "[ . 1 . 2]" 3
11 1 31 GLN H 1 69 VAL O 1.700 . 2.300 1.877 1.730 2.151 . 0 0 "[ . 1 . 2]" 3
12 1 31 GLN N 1 69 VAL O 2.700 2.700 3.300 2.837 2.694 3.089 0.006 14 0 "[ . 1 . 2]" 3
13 1 33 LEU H 1 67 ASN O 1.700 . 2.300 1.956 1.820 2.228 . 0 0 "[ . 1 . 2]" 3
14 1 33 LEU N 1 67 ASN O 2.700 2.700 3.300 2.879 2.771 3.088 . 0 0 "[ . 1 . 2]" 3
15 1 33 LEU O 1 67 ASN H 1.700 . 2.300 2.076 1.861 2.306 0.006 4 0 "[ . 1 . 2]" 3
16 1 33 LEU O 1 67 ASN N 2.700 2.700 3.300 2.935 2.737 3.269 . 0 0 "[ . 1 . 2]" 3
17 1 31 GLN O 1 69 VAL H 1.700 . 2.300 1.998 1.817 2.224 . 0 0 "[ . 1 . 2]" 3
18 1 31 GLN O 1 69 VAL N 2.700 2.700 3.300 2.931 2.765 3.159 . 0 0 "[ . 1 . 2]" 3
19 1 44 LEU H 1 51 ASP O 1.700 . 2.300 1.825 1.725 1.942 . 0 0 "[ . 1 . 2]" 3
20 1 44 LEU N 1 51 ASP O 2.700 2.700 3.300 2.749 2.695 2.847 0.005 12 0 "[ . 1 . 2]" 3
21 1 44 LEU O 1 51 ASP H 1.700 . 2.300 1.915 1.748 2.200 . 0 0 "[ . 1 . 2]" 3
22 1 44 LEU O 1 51 ASP N 2.700 2.700 3.300 2.837 2.710 3.049 . 0 0 "[ . 1 . 2]" 3
stop_
save_
Contact the webmaster for help, if required. Sunday, April 28, 2024 11:47:35 PM GMT (wattos1)