NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
387769 |
1mm5   |
5557 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1mm5
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 159
_Distance_constraint_stats_list.Viol_count 186
_Distance_constraint_stats_list.Viol_total 42.673
_Distance_constraint_stats_list.Viol_max 0.090
_Distance_constraint_stats_list.Viol_rms 0.0045
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0007
_Distance_constraint_stats_list.Viol_average_violations_only 0.0115
_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 3 ALA 0.510 0.035 12 0 "[ . 1 . 2]"
1 4 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLU 0.510 0.035 12 0 "[ . 1 . 2]"
1 6 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 13 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 GLU 0.015 0.005 4 0 "[ . 1 . 2]"
1 23 HIS 0.004 0.002 4 0 "[ . 1 . 2]"
1 24 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ASP 0.005 0.004 16 0 "[ . 1 . 2]"
1 26 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 27 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 ILE 0.004 0.002 13 0 "[ . 1 . 2]"
1 30 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 33 TRP 0.002 0.002 10 0 "[ . 1 . 2]"
1 34 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 ARG 0.006 0.005 19 0 "[ . 1 . 2]"
1 37 PHE 0.001 0.001 19 0 "[ . 1 . 2]"
1 38 ALA 0.019 0.006 7 0 "[ . 1 . 2]"
1 39 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 40 ASP 0.013 0.006 7 0 "[ . 1 . 2]"
1 41 LYS 0.001 0.001 3 0 "[ . 1 . 2]"
1 42 GLU 0.040 0.025 16 0 "[ . 1 . 2]"
1 43 LYS 0.025 0.025 16 0 "[ . 1 . 2]"
1 44 THR 0.014 0.013 3 0 "[ . 1 . 2]"
1 45 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 46 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 50 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 TRP 0.008 0.003 9 0 "[ . 1 . 2]"
1 53 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 54 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 55 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 57 GLY 0.005 0.004 16 0 "[ . 1 . 2]"
1 58 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 SER 0.019 0.005 4 0 "[ . 1 . 2]"
1 60 ARG 0.033 0.007 15 0 "[ . 1 . 2]"
1 62 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 63 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 64 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 TRP 0.005 0.002 3 0 "[ . 1 . 2]"
1 68 HIS 0.033 0.007 15 0 "[ . 1 . 2]"
1 69 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 70 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 TYR 0.832 0.090 20 0 "[ . 1 . 2]"
1 72 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 73 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 74 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 75 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 76 LYS 0.008 0.003 9 0 "[ . 1 . 2]"
1 77 ASP 0.005 0.003 14 0 "[ . 1 . 2]"
1 78 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 79 TRP 0.097 0.021 6 0 "[ . 1 . 2]"
1 80 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 81 LYS 0.102 0.021 6 0 "[ . 1 . 2]"
1 83 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 85 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 86 ALA 0.832 0.090 20 0 "[ . 1 . 2]"
1 87 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 88 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 89 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 90 TRP 0.033 0.005 15 0 "[ . 1 . 2]"
1 91 GLU 0.001 0.001 1 0 "[ . 1 . 2]"
1 92 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 93 THR 0.004 0.002 3 0 "[ . 1 . 2]"
1 94 TRP 0.001 0.001 11 0 "[ . 1 . 2]"
1 98 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 99 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 100 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 101 ASN 0.008 0.004 7 0 "[ . 1 . 2]"
1 102 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 103 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 104 LEU 0.001 0.001 11 0 "[ . 1 . 2]"
1 105 GLY 0.011 0.005 3 0 "[ . 1 . 2]"
1 106 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 107 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 108 PHE 0.046 0.005 15 0 "[ . 1 . 2]"
1 109 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 110 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 GLY 0.002 0.002 1 0 "[ . 1 . 2]"
1 112 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 113 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 114 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 115 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 117 ASN 0.002 0.002 5 0 "[ . 1 . 2]"
1 118 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 119 ASN 0.080 0.029 14 0 "[ . 1 . 2]"
1 121 ILE 0.078 0.029 14 0 "[ . 1 . 2]"
1 123 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 125 VAL 0.002 0.002 1 0 "[ . 1 . 2]"
1 126 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 127 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 129 LEU 0.012 0.004 7 0 "[ . 1 . 2]"
1 130 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 131 SER 0.011 0.005 3 0 "[ . 1 . 2]"
1 132 VAL 0.039 0.008 17 0 "[ . 1 . 2]"
1 133 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 134 TYR 0.324 0.041 18 0 "[ . 1 . 2]"
1 135 GLY 0.008 0.004 7 0 "[ . 1 . 2]"
1 137 VAL 0.324 0.041 18 0 "[ . 1 . 2]"
1 138 THR 0.012 0.003 1 0 "[ . 1 . 2]"
1 139 PHE 0.039 0.008 17 0 "[ . 1 . 2]"
1 140 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 141 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 142 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 144 ILE 0.015 0.007 16 0 "[ . 1 . 2]"
1 146 GLY 0.018 0.007 16 0 "[ . 1 . 2]"
1 147 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 148 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 149 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 150 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 151 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 152 ASN 0.033 0.007 16 0 "[ . 1 . 2]"
1 153 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 154 TYR 0.002 0.002 10 0 "[ . 1 . 2]"
1 155 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 156 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 157 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 158 MET 0.004 0.002 13 0 "[ . 1 . 2]"
1 159 ARG 0.012 0.003 1 0 "[ . 1 . 2]"
1 160 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 161 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 162 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 163 LEU 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 ALA H 1 4 ASP H 5.000 . 5.000 2.632 2.622 2.636 . 0 0 "[ . 1 . 2]" 1
2 1 3 ALA H 1 5 GLU H 3.500 . 3.500 3.525 3.518 3.535 0.035 12 0 "[ . 1 . 2]" 1
3 1 4 ASP H 1 5 GLU H 5.000 . 5.000 2.439 2.425 2.492 . 0 0 "[ . 1 . 2]" 1
4 1 5 GLU H 1 7 MET H 5.000 . 5.000 4.132 3.917 4.413 . 0 0 "[ . 1 . 2]" 1
5 1 6 TRP H 1 7 MET H 3.500 . 3.500 2.541 2.406 2.688 . 0 0 "[ . 1 . 2]" 1
6 1 6 TRP H 1 8 THR H 5.000 . 5.000 4.116 3.796 4.567 . 0 0 "[ . 1 . 2]" 1
7 1 6 TRP H 1 9 THR H 6.000 2.800 6.000 5.008 4.760 5.345 . 0 0 "[ . 1 . 2]" 1
8 1 7 MET H 1 8 THR H 3.500 . 3.500 2.585 2.413 2.816 . 0 0 "[ . 1 . 2]" 1
9 1 7 MET H 1 9 THR H 5.000 . 5.000 4.203 3.791 4.717 . 0 0 "[ . 1 . 2]" 1
10 1 8 THR H 1 9 THR H 3.500 . 3.500 2.689 2.394 2.841 . 0 0 "[ . 1 . 2]" 1
11 1 8 THR H 1 10 PHE H 5.000 . 5.000 4.083 3.785 4.463 . 0 0 "[ . 1 . 2]" 1
12 1 9 THR H 1 10 PHE H 5.000 . 5.000 2.605 2.463 2.729 . 0 0 "[ . 1 . 2]" 1
13 1 9 THR H 1 11 ARG H 5.000 . 5.000 4.112 3.953 4.307 . 0 0 "[ . 1 . 2]" 1
14 1 10 PHE H 1 11 ARG H 3.500 . 3.500 2.580 2.445 2.685 . 0 0 "[ . 1 . 2]" 1
15 1 13 ASN H 1 14 ILE H 5.000 . 5.000 2.640 2.440 2.755 . 0 0 "[ . 1 . 2]" 1
16 1 13 ASN H 1 15 ALA H 5.000 . 5.000 3.948 3.705 4.350 . 0 0 "[ . 1 . 2]" 1
17 1 14 ILE H 1 15 ALA H 5.000 . 5.000 2.630 2.453 2.756 . 0 0 "[ . 1 . 2]" 1
18 1 14 ILE H 1 16 GLN H 5.000 . 5.000 4.115 3.879 4.537 . 0 0 "[ . 1 . 2]" 1
19 1 15 ALA H 1 16 GLN H 3.500 . 3.500 2.603 2.487 2.718 . 0 0 "[ . 1 . 2]" 1
20 1 16 GLN H 1 17 THR H 5.000 . 5.000 2.627 2.486 2.857 . 0 0 "[ . 1 . 2]" 1
21 1 18 TRP H 1 19 GLN H 5.000 . 5.000 2.587 2.190 2.913 . 0 0 "[ . 1 . 2]" 1
22 1 18 TRP H 1 20 GLN H 6.000 2.800 6.000 4.329 3.750 5.076 . 0 0 "[ . 1 . 2]" 1
23 1 19 GLN H 1 20 GLN H 5.000 . 5.000 2.695 2.344 3.187 . 0 0 "[ . 1 . 2]" 1
24 1 22 GLU H 1 23 HIS H 5.000 . 5.000 3.095 2.073 4.609 . 0 0 "[ . 1 . 2]" 1
25 1 22 GLU H 1 59 SER H 6.000 2.800 6.000 5.800 4.955 6.005 0.005 4 0 "[ . 1 . 2]" 1
26 1 23 HIS H 1 59 SER H 5.000 . 5.000 4.156 2.785 5.002 0.002 4 0 "[ . 1 . 2]" 1
27 1 24 TYR H 1 162 PHE H 5.000 . 5.000 3.740 2.803 4.316 . 0 0 "[ . 1 . 2]" 1
28 1 25 ASP H 1 57 GLY H 3.500 . 3.500 3.220 2.794 3.504 0.004 16 0 "[ . 1 . 2]" 1
29 1 26 LEU H 1 160 PHE H 3.500 . 3.500 2.731 2.264 3.482 . 0 0 "[ . 1 . 2]" 1
30 1 27 TYR H 1 55 GLY H 5.000 . 5.000 3.508 2.862 3.947 . 0 0 "[ . 1 . 2]" 1
31 1 27 TYR H 1 56 PHE H 6.000 2.800 6.000 4.465 3.596 5.142 . 0 0 "[ . 1 . 2]" 1
32 1 28 ILE H 1 158 MET H 3.500 . 3.500 3.362 2.892 3.502 0.002 13 0 "[ . 1 . 2]" 1
33 1 30 ALA H 1 31 ILE H 5.000 . 5.000 2.521 2.080 2.967 . 0 0 "[ . 1 . 2]" 1
34 1 30 ALA H 1 156 ALA H 6.000 2.800 6.000 5.138 4.596 5.850 . 0 0 "[ . 1 . 2]" 1
35 1 31 ILE H 1 156 ALA H 5.000 . 5.000 3.955 3.310 4.520 . 0 0 "[ . 1 . 2]" 1
36 1 33 TRP H 1 154 TYR H 5.000 . 5.000 4.600 4.022 5.002 0.002 10 0 "[ . 1 . 2]" 1
37 1 34 HIS H 1 35 ALA H 5.000 . 5.000 4.446 4.302 4.592 . 0 0 "[ . 1 . 2]" 1
38 1 35 ALA H 1 36 ARG H 5.000 . 5.000 4.065 2.138 4.635 . 0 0 "[ . 1 . 2]" 1
39 1 36 ARG H 1 37 PHE H 3.500 . 3.500 2.396 1.996 3.501 0.001 19 0 "[ . 1 . 2]" 1
40 1 36 ARG H 1 38 ALA H 5.000 . 5.000 4.332 2.792 5.005 0.005 19 0 "[ . 1 . 2]" 1
41 1 37 PHE H 1 38 ALA H 3.500 . 3.500 2.765 1.987 3.500 0.000 17 0 "[ . 1 . 2]" 1
42 1 38 ALA H 1 39 TYR H 5.000 . 5.000 4.510 4.398 4.599 . 0 0 "[ . 1 . 2]" 1
43 1 38 ALA H 1 40 ASP H 5.000 . 5.000 4.929 4.773 5.006 0.006 7 0 "[ . 1 . 2]" 1
44 1 39 TYR H 1 40 ASP H 5.000 . 5.000 4.054 3.900 4.147 . 0 0 "[ . 1 . 2]" 1
45 1 41 LYS H 1 42 GLU H 3.500 . 3.500 2.642 1.925 3.501 0.001 3 0 "[ . 1 . 2]" 1
46 1 42 GLU H 1 43 LYS H 3.500 . 3.500 2.529 1.996 3.525 0.025 16 0 "[ . 1 . 2]" 1
47 1 42 GLU H 1 44 THR H 5.000 . 5.000 4.274 2.669 5.013 0.013 3 0 "[ . 1 . 2]" 1
48 1 43 LYS H 1 44 THR H 3.500 . 3.500 2.706 1.975 3.499 . 0 0 "[ . 1 . 2]" 1
49 1 44 THR H 1 45 ASP H 3.500 . 3.500 2.616 1.978 3.500 . 0 0 "[ . 1 . 2]" 1
50 1 45 ASP H 1 46 ARG H 5.000 . 5.000 3.576 2.118 4.626 . 0 0 "[ . 1 . 2]" 1
51 1 49 GLU H 1 50 ARG H 5.000 . 5.000 4.383 3.930 4.578 . 0 0 "[ . 1 . 2]" 1
52 1 52 TRP H 1 76 LYS H 6.000 2.800 6.000 5.204 3.827 6.003 0.003 9 0 "[ . 1 . 2]" 1
53 1 53 GLY H 1 54 GLY H 6.000 2.800 6.000 4.319 3.215 4.621 . 0 0 "[ . 1 . 2]" 1
54 1 54 GLY H 1 74 ALA H 5.000 . 5.000 3.089 2.241 3.654 . 0 0 "[ . 1 . 2]" 1
55 1 55 GLY H 1 56 PHE H 6.000 2.800 6.000 4.373 4.204 4.543 . 0 0 "[ . 1 . 2]" 1
56 1 56 PHE H 1 57 GLY H 6.000 2.800 6.000 4.373 4.038 4.532 . 0 0 "[ . 1 . 2]" 1
57 1 56 PHE H 1 72 ALA H 5.000 . 5.000 3.765 2.836 4.637 . 0 0 "[ . 1 . 2]" 1
58 1 57 GLY H 1 72 ALA H 6.000 2.800 6.000 4.673 4.088 5.559 . 0 0 "[ . 1 . 2]" 1
59 1 58 LEU H 1 70 LEU H 5.000 . 5.000 3.384 2.287 4.068 . 0 0 "[ . 1 . 2]" 1
60 1 60 ARG H 1 68 HIS H 3.500 . 3.500 3.405 3.180 3.507 0.007 15 0 "[ . 1 . 2]" 1
61 1 62 ASP H 1 66 ASN H 5.000 . 5.000 2.777 2.394 3.045 . 0 0 "[ . 1 . 2]" 1
62 1 63 GLU H 1 64 LYS H 5.000 . 5.000 2.757 2.698 2.780 . 0 0 "[ . 1 . 2]" 1
63 1 63 GLU H 1 65 GLY H 5.000 . 5.000 4.671 4.116 4.763 . 0 0 "[ . 1 . 2]" 1
64 1 63 GLU H 1 66 ASN H 6.000 2.800 6.000 4.989 4.854 5.116 . 0 0 "[ . 1 . 2]" 1
65 1 64 LYS H 1 66 ASN H 5.000 . 5.000 3.703 3.493 4.133 . 0 0 "[ . 1 . 2]" 1
66 1 65 GLY H 1 66 ASN H 5.000 . 5.000 2.828 2.201 2.921 . 0 0 "[ . 1 . 2]" 1
67 1 67 TRP H 1 91 GLU H 6.000 2.800 6.000 3.388 2.799 4.114 0.001 1 0 "[ . 1 . 2]" 1
68 1 67 TRP H 1 93 THR H 5.000 . 5.000 4.743 4.135 5.002 0.002 3 0 "[ . 1 . 2]" 1
69 1 68 HIS H 1 69 GLY H 6.000 2.800 6.000 4.486 4.356 4.632 . 0 0 "[ . 1 . 2]" 1
70 1 69 GLY H 1 89 GLY H 3.500 . 3.500 2.864 2.635 3.273 . 0 0 "[ . 1 . 2]" 1
71 1 70 LEU H 1 89 GLY H 6.000 2.800 6.000 5.066 4.745 5.456 . 0 0 "[ . 1 . 2]" 1
72 1 71 TYR H 1 86 ALA H 6.000 2.800 6.000 6.042 6.024 6.090 0.090 20 0 "[ . 1 . 2]" 1
73 1 71 TYR H 1 87 GLY H 3.500 . 3.500 2.136 1.915 2.522 . 0 0 "[ . 1 . 2]" 1
74 1 72 ALA H 1 73 MET H 6.000 2.800 6.000 4.219 3.832 4.450 . 0 0 "[ . 1 . 2]" 1
75 1 73 MET H 1 85 ILE H 3.500 . 3.500 2.617 2.183 2.940 . 0 0 "[ . 1 . 2]" 1
76 1 73 MET H 1 86 ALA H 6.000 2.800 6.000 5.075 4.726 5.443 . 0 0 "[ . 1 . 2]" 1
77 1 74 ALA H 1 75 PHE H 6.000 2.800 6.000 4.308 4.119 4.542 . 0 0 "[ . 1 . 2]" 1
78 1 75 PHE H 1 76 LYS H 6.000 2.800 6.000 4.349 4.198 4.524 . 0 0 "[ . 1 . 2]" 1
79 1 75 PHE H 1 83 GLU H 5.000 . 5.000 2.402 1.983 2.975 . 0 0 "[ . 1 . 2]" 1
80 1 76 LYS H 1 77 ASP H 6.000 2.800 6.000 4.427 3.904 4.576 . 0 0 "[ . 1 . 2]" 1
81 1 77 ASP H 1 78 SER H 6.000 2.800 6.000 4.490 4.368 4.568 . 0 0 "[ . 1 . 2]" 1
82 1 77 ASP H 1 80 ASN H 5.000 . 5.000 4.350 3.483 4.992 . 0 0 "[ . 1 . 2]" 1
83 1 77 ASP H 1 81 LYS H 5.000 . 5.000 3.786 2.349 5.003 0.003 14 0 "[ . 1 . 2]" 1
84 1 79 TRP H 1 81 LYS H 6.000 2.800 6.000 5.130 3.478 6.021 0.021 6 0 "[ . 1 . 2]" 1
85 1 80 ASN H 1 81 LYS H 5.000 . 5.000 3.460 1.982 4.516 . 0 0 "[ . 1 . 2]" 1
86 1 85 ILE H 1 86 ALA H 6.000 2.800 6.000 4.207 4.046 4.420 . 0 0 "[ . 1 . 2]" 1
87 1 86 ALA H 1 87 GLY H 6.000 2.800 6.000 4.234 4.117 4.422 . 0 0 "[ . 1 . 2]" 1
88 1 86 ALA H 1 112 VAL H 5.000 . 5.000 3.486 2.233 4.448 . 0 0 "[ . 1 . 2]" 1
89 1 87 GLY H 1 88 TYR H 6.000 2.800 6.000 4.433 4.249 4.557 . 0 0 "[ . 1 . 2]" 1
90 1 88 TYR H 1 89 GLY H 6.000 2.800 6.000 4.216 3.856 4.502 . 0 0 "[ . 1 . 2]" 1
91 1 88 TYR H 1 110 ALA H 5.000 . 5.000 3.493 2.388 4.422 . 0 0 "[ . 1 . 2]" 1
92 1 89 GLY H 1 90 TRP H 6.000 2.800 6.000 4.430 4.296 4.542 . 0 0 "[ . 1 . 2]" 1
93 1 90 TRP H 1 108 PHE H 3.500 . 3.500 3.431 2.961 3.505 0.005 15 0 "[ . 1 . 2]" 1
94 1 92 SER H 1 93 THR H 5.000 . 5.000 4.282 3.949 4.565 . 0 0 "[ . 1 . 2]" 1
95 1 92 SER H 1 106 LEU H 5.000 . 5.000 2.731 2.261 3.505 . 0 0 "[ . 1 . 2]" 1
96 1 92 SER H 1 107 GLY H 5.000 . 5.000 4.833 4.681 4.974 . 0 0 "[ . 1 . 2]" 1
97 1 93 THR H 1 94 TRP H 5.000 2.800 5.000 4.528 4.405 4.597 . 0 0 "[ . 1 . 2]" 1
98 1 94 TRP H 1 104 LEU H 3.500 . 3.500 3.217 2.604 3.501 0.001 11 0 "[ . 1 . 2]" 1
99 1 94 TRP H 1 105 GLY H 6.000 2.800 6.000 4.753 4.203 5.056 . 0 0 "[ . 1 . 2]" 1
100 1 98 ALA H 1 99 ASP H 5.000 . 5.000 2.625 2.460 2.835 . 0 0 "[ . 1 . 2]" 1
101 1 99 ASP H 1 100 GLU H 6.000 2.800 6.000 4.194 3.170 4.589 . 0 0 "[ . 1 . 2]" 1
102 1 100 GLU H 1 101 ASN H 5.000 . 5.000 2.937 1.936 4.439 . 0 0 "[ . 1 . 2]" 1
103 1 100 GLU H 1 102 PHE H 6.000 2.800 6.000 3.971 2.803 5.480 . 0 0 "[ . 1 . 2]" 1
104 1 101 ASN H 1 102 PHE H 3.500 . 3.500 2.577 2.204 2.747 . 0 0 "[ . 1 . 2]" 1
105 1 101 ASN H 1 135 GLY H 6.000 2.800 6.000 5.808 5.379 6.004 0.004 7 0 "[ . 1 . 2]" 1
106 1 103 HIS H 1 133 GLY H 3.500 . 3.500 3.098 2.761 3.446 . 0 0 "[ . 1 . 2]" 1
107 1 103 HIS H 1 135 GLY H 6.000 2.800 6.000 5.020 4.016 5.646 . 0 0 "[ . 1 . 2]" 1
108 1 104 LEU H 1 133 GLY H 6.000 2.800 6.000 5.205 4.547 5.479 . 0 0 "[ . 1 . 2]" 1
109 1 105 GLY H 1 131 SER H 3.500 . 3.500 3.361 2.886 3.505 0.005 3 0 "[ . 1 . 2]" 1
110 1 105 GLY H 1 132 VAL H 6.000 2.800 6.000 5.167 4.809 5.581 . 0 0 "[ . 1 . 2]" 1
111 1 106 LEU H 1 107 GLY H 5.000 . 5.000 4.355 4.182 4.535 . 0 0 "[ . 1 . 2]" 1
112 1 106 LEU H 1 131 SER H 6.000 2.800 6.000 4.695 4.423 5.080 . 0 0 "[ . 1 . 2]" 1
113 1 107 GLY H 1 108 PHE H 6.000 2.800 6.000 4.333 4.229 4.390 . 0 0 "[ . 1 . 2]" 1
114 1 107 GLY H 1 129 LEU H 5.000 . 5.000 3.799 3.592 4.152 . 0 0 "[ . 1 . 2]" 1
115 1 108 PHE H 1 109 THR H 6.000 2.800 6.000 4.430 4.226 4.550 . 0 0 "[ . 1 . 2]" 1
116 1 108 PHE H 1 129 LEU H 5.000 . 5.000 4.811 4.465 5.004 0.004 7 0 "[ . 1 . 2]" 1
117 1 109 THR H 1 127 LEU H 5.000 . 5.000 3.254 2.820 4.075 . 0 0 "[ . 1 . 2]" 1
118 1 111 GLY H 1 125 VAL H 3.500 . 3.500 2.919 2.606 3.502 0.002 1 0 "[ . 1 . 2]" 1
119 1 111 GLY H 1 126 LEU H 6.000 2.800 6.000 5.143 4.866 5.575 . 0 0 "[ . 1 . 2]" 1
120 1 112 VAL H 1 113 THR H 6.000 2.800 6.000 4.382 4.241 4.538 . 0 0 "[ . 1 . 2]" 1
121 1 113 THR H 1 114 ALA H 6.000 2.800 6.000 4.461 4.305 4.557 . 0 0 "[ . 1 . 2]" 1
122 1 113 THR H 1 123 LEU H 5.000 . 5.000 2.573 1.997 3.536 . 0 0 "[ . 1 . 2]" 1
123 1 114 ALA H 1 115 ARG H 6.000 2.800 6.000 4.493 4.388 4.605 . 0 0 "[ . 1 . 2]" 1
124 1 117 ASN H 1 118 TRP H 5.000 . 5.000 2.755 1.996 4.416 . 0 0 "[ . 1 . 2]" 1
125 1 117 ASN H 1 119 ASN H 5.000 . 5.000 4.026 2.905 5.002 0.002 5 0 "[ . 1 . 2]" 1
126 1 118 TRP H 1 119 ASN H 5.000 . 5.000 2.754 1.998 3.935 . 0 0 "[ . 1 . 2]" 1
127 1 119 ASN H 1 121 ILE H 3.500 . 3.500 3.288 2.858 3.529 0.029 14 0 "[ . 1 . 2]" 1
128 1 126 LEU H 1 127 LEU H 6.000 2.800 6.000 4.323 3.904 4.522 . 0 0 "[ . 1 . 2]" 1
129 1 130 ALA H 1 131 SER H 6.000 2.800 6.000 4.440 4.339 4.542 . 0 0 "[ . 1 . 2]" 1
130 1 130 ALA H 1 141 MET H 3.500 . 3.500 2.959 2.543 3.433 . 0 0 "[ . 1 . 2]" 1
131 1 131 SER H 1 132 VAL H 6.000 2.800 6.000 4.267 4.039 4.434 . 0 0 "[ . 1 . 2]" 1
132 1 132 VAL H 1 133 GLY H 5.000 . 5.000 4.180 4.049 4.447 . 0 0 "[ . 1 . 2]" 1
133 1 132 VAL H 1 139 PHE H 3.500 . 3.500 3.425 3.004 3.508 0.008 17 0 "[ . 1 . 2]" 1
134 1 133 GLY H 1 134 TYR H 5.000 . 5.000 4.348 4.133 4.572 . 0 0 "[ . 1 . 2]" 1
135 1 134 TYR H 1 135 GLY H 5.000 . 5.000 3.996 3.845 4.484 . 0 0 "[ . 1 . 2]" 1
136 1 134 TYR H 1 137 VAL H 3.500 . 3.500 3.516 3.504 3.541 0.041 18 0 "[ . 1 . 2]" 1
137 1 134 TYR H 1 139 PHE H 6.000 2.800 6.000 4.612 4.148 5.081 . 0 0 "[ . 1 . 2]" 1
138 1 135 GLY H 1 137 VAL H 6.000 2.800 6.000 4.479 4.186 4.770 . 0 0 "[ . 1 . 2]" 1
139 1 137 VAL H 1 138 THR H 6.000 2.800 6.000 4.249 3.786 4.428 . 0 0 "[ . 1 . 2]" 1
140 1 138 THR H 1 139 PHE H 6.000 2.800 6.000 4.315 4.104 4.551 . 0 0 "[ . 1 . 2]" 1
141 1 138 THR H 1 159 ARG H 3.500 . 3.500 3.461 3.264 3.503 0.003 1 0 "[ . 1 . 2]" 1
142 1 139 PHE H 1 140 GLN H 6.000 2.800 6.000 4.425 4.278 4.598 . 0 0 "[ . 1 . 2]" 1
143 1 140 GLN H 1 157 TRP H 5.000 . 5.000 3.201 2.592 3.720 . 0 0 "[ . 1 . 2]" 1
144 1 140 GLN H 1 159 ARG H 6.000 2.800 6.000 4.652 4.079 5.355 . 0 0 "[ . 1 . 2]" 1
145 1 141 MET H 1 142 THR H 6.000 2.800 6.000 4.423 4.296 4.552 . 0 0 "[ . 1 . 2]" 1
146 1 142 THR H 1 155 PHE H 5.000 . 5.000 2.955 2.259 3.473 . 0 0 "[ . 1 . 2]" 1
147 1 144 ILE H 1 152 ASN H 5.000 . 5.000 4.511 3.633 5.007 0.007 16 0 "[ . 1 . 2]" 1
148 1 144 ILE H 1 153 VAL H 5.000 . 5.000 3.412 2.572 4.401 . 0 0 "[ . 1 . 2]" 1
149 1 146 GLY H 1 147 THR H 5.000 . 5.000 3.123 1.973 4.403 . 0 0 "[ . 1 . 2]" 1
150 1 146 GLY H 1 148 TYR H 5.000 . 5.000 3.796 2.656 4.987 . 0 0 "[ . 1 . 2]" 1
151 1 146 GLY H 1 152 ASN H 5.000 . 5.000 4.131 2.093 5.007 0.007 16 0 "[ . 1 . 2]" 1
152 1 147 THR H 1 148 TYR H 5.000 . 5.000 2.639 1.999 3.949 . 0 0 "[ . 1 . 2]" 1
153 1 148 TYR H 1 149 ASN H 5.000 . 5.000 3.866 2.414 4.624 . 0 0 "[ . 1 . 2]" 1
154 1 149 ASN H 1 150 ASN H 5.000 . 5.000 2.339 2.001 2.734 . 0 0 "[ . 1 . 2]" 1
155 1 149 ASN H 1 151 GLY H 6.000 2.800 6.000 3.898 2.926 4.610 . 0 0 "[ . 1 . 2]" 1
156 1 150 ASN H 1 151 GLY H 5.000 . 5.000 2.616 1.936 2.814 . 0 0 "[ . 1 . 2]" 1
157 1 152 ASN H 1 153 VAL H 5.000 . 5.000 2.460 1.988 3.143 . 0 0 "[ . 1 . 2]" 1
158 1 160 PHE H 1 161 GLN H 6.000 2.800 6.000 4.443 4.200 4.536 . 0 0 "[ . 1 . 2]" 1
159 1 162 PHE H 1 163 LEU H 5.000 . 5.000 4.367 4.108 4.534 . 0 0 "[ . 1 . 2]" 1
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