NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
383277 |
1jvr   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jvr
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 39
_Distance_constraint_stats_list.Viol_count 156
_Distance_constraint_stats_list.Viol_total 71.684
_Distance_constraint_stats_list.Viol_max 0.086
_Distance_constraint_stats_list.Viol_rms 0.0117
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0230
_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 24 HIS 0.450 0.032 20 0 "[ . 1 . 2]"
1 25 TRP 0.446 0.042 8 0 "[ . 1 . 2]"
1 26 LEU 1.053 0.066 1 0 "[ . 1 . 2]"
1 27 ASN 1.163 0.066 1 0 "[ . 1 . 2]"
1 28 PHE 0.372 0.042 8 0 "[ . 1 . 2]"
1 29 LEU 0.290 0.052 8 0 "[ . 1 . 2]"
1 30 GLN 0.890 0.086 1 0 "[ . 1 . 2]"
1 31 ALA 1.072 0.086 1 0 "[ . 1 . 2]"
1 32 ALA 0.627 0.075 8 0 "[ . 1 . 2]"
1 33 TYR 0.508 0.077 8 0 "[ . 1 . 2]"
1 34 ARG 0.193 0.025 18 0 "[ . 1 . 2]"
1 35 LEU 0.105 0.030 18 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 24 HIS H 1 25 TRP H . . 2.700 2.445 1.937 2.715 0.015 5 0 "[ . 1 . 2]" 1
2 1 25 TRP H 1 26 LEU H . . 2.700 2.515 2.451 2.603 . 0 0 "[ . 1 . 2]" 1
3 1 26 LEU H 1 27 ASN H . . 2.700 2.739 2.720 2.766 0.066 1 0 "[ . 1 . 2]" 1
4 1 27 ASN H 1 28 PHE H . . 2.700 2.530 2.398 2.624 . 0 0 "[ . 1 . 2]" 1
5 1 28 PHE H 1 29 LEU H . . 2.700 2.184 2.003 2.392 . 0 0 "[ . 1 . 2]" 1
6 1 29 LEU H 1 30 GLN H . . 2.700 2.494 2.376 2.725 0.025 18 0 "[ . 1 . 2]" 1
7 1 30 GLN H 1 31 ALA H . . 2.700 2.684 2.520 2.786 0.086 1 0 "[ . 1 . 2]" 1
8 1 31 ALA H 1 32 ALA H . . 2.700 2.722 2.666 2.775 0.075 8 0 "[ . 1 . 2]" 1
9 1 32 ALA H 1 33 TYR H . . 2.700 2.588 2.383 2.717 0.017 7 0 "[ . 1 . 2]" 1
10 1 33 TYR H 1 34 ARG H . . 2.700 2.409 2.172 2.659 . 0 0 "[ . 1 . 2]" 1
11 1 34 ARG H 1 35 LEU H . . 2.700 2.335 2.158 2.501 . 0 0 "[ . 1 . 2]" 1
12 1 24 HIS H 1 26 LEU H . . 5.000 3.787 3.037 4.086 . 0 0 "[ . 1 . 2]" 1
13 1 26 LEU H 1 28 PHE H . . 5.000 4.047 3.957 4.224 . 0 0 "[ . 1 . 2]" 1
14 1 27 ASN H 1 29 LEU H . . 5.000 4.006 3.932 4.100 . 0 0 "[ . 1 . 2]" 1
15 1 28 PHE H 1 30 GLN H . . 5.000 3.528 3.351 3.661 . 0 0 "[ . 1 . 2]" 1
16 1 29 LEU H 1 31 ALA H . . 5.000 4.532 4.263 4.774 . 0 0 "[ . 1 . 2]" 1
17 1 33 TYR H 1 35 LEU H . . 5.000 3.940 3.735 4.140 . 0 0 "[ . 1 . 2]" 1
18 1 27 ASN H 1 30 GLN H . . 5.000 4.708 4.525 4.879 . 0 0 "[ . 1 . 2]" 1
19 1 24 HIS HA 1 27 ASN H . . 5.000 3.498 3.354 3.613 . 0 0 "[ . 1 . 2]" 1
20 1 25 TRP HA 1 28 PHE H . . 5.000 3.206 3.072 3.380 . 0 0 "[ . 1 . 2]" 1
21 1 26 LEU HA 1 29 LEU H . . 5.000 2.933 2.792 3.232 . 0 0 "[ . 1 . 2]" 1
22 1 27 ASN HA 1 30 GLN H . . 5.000 3.807 3.634 4.003 . 0 0 "[ . 1 . 2]" 1
23 1 28 PHE HA 1 31 ALA H . . 5.000 3.525 3.195 3.743 . 0 0 "[ . 1 . 2]" 1
24 1 29 LEU HA 1 32 ALA H . . 5.000 3.495 3.285 3.772 . 0 0 "[ . 1 . 2]" 1
25 1 30 GLN HA 1 33 TYR H . . 5.000 3.284 3.086 3.435 . 0 0 "[ . 1 . 2]" 1
26 1 31 ALA HA 1 34 ARG H . . 5.000 3.142 2.947 3.478 . 0 0 "[ . 1 . 2]" 1
27 1 32 ALA HA 1 35 LEU H . . 5.000 3.506 3.395 3.679 . 0 0 "[ . 1 . 2]" 1
28 1 24 HIS HA 1 27 ASN HB3 . . 3.300 3.307 3.246 3.332 0.032 20 0 "[ . 1 . 2]" 1
29 1 24 HIS HA 1 27 ASN HB2 . . 3.300 3.214 3.105 3.327 0.027 8 0 "[ . 1 . 2]" 1
30 1 25 TRP HA 1 28 PHE HB2 . . 3.300 2.984 2.839 3.307 0.007 17 0 "[ . 1 . 2]" 1
31 1 25 TRP HA 1 28 PHE HB3 . . 3.300 3.318 3.299 3.342 0.042 8 0 "[ . 1 . 2]" 1
32 1 26 LEU HA 1 29 LEU HB2 . . 3.300 3.251 3.009 3.352 0.052 8 0 "[ . 1 . 2]" 1
33 1 26 LEU HA 1 29 LEU HB3 . . 3.300 2.412 2.161 2.746 . 0 0 "[ . 1 . 2]" 1
34 1 29 LEU HA 1 32 ALA MB . . 3.300 2.461 2.219 2.690 . 0 0 "[ . 1 . 2]" 1
35 1 30 GLN HA 1 33 TYR HB2 . . 3.300 2.520 2.261 2.794 . 0 0 "[ . 1 . 2]" 1
36 1 30 GLN HA 1 33 TYR HB3 . . 3.300 3.323 3.277 3.377 0.077 8 0 "[ . 1 . 2]" 1
37 1 31 ALA HA 1 34 ARG HB2 . . 3.300 2.732 2.218 3.311 0.011 9 0 "[ . 1 . 2]" 1
38 1 31 ALA HA 1 34 ARG HB3 . . 3.300 3.008 2.104 3.325 0.025 18 0 "[ . 1 . 2]" 1
39 1 32 ALA HA 1 35 LEU HB2 . . 3.300 3.207 2.977 3.330 0.030 18 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 446
_Distance_constraint_stats_list.Viol_count 1050
_Distance_constraint_stats_list.Viol_total 4073.385
_Distance_constraint_stats_list.Viol_max 6.176
_Distance_constraint_stats_list.Viol_rms 0.2103
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0228
_Distance_constraint_stats_list.Viol_average_violations_only 0.1940
_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 18 ARG 0.025 0.025 18 0 "[ . 1 . 2]"
1 19 GLY 0.025 0.025 18 0 "[ . 1 . 2]"
1 20 LEU 7.076 0.901 6 4 "[ * -+ 1 * . 2]"
1 21 SER 0.154 0.087 20 0 "[ . 1 . 2]"
1 22 THR 0.009 0.004 18 0 "[ . 1 . 2]"
1 23 HIS 0.015 0.013 8 0 "[ . 1 . 2]"
1 24 HIS 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 TRP 1.347 0.161 15 0 "[ . 1 . 2]"
1 26 LEU 1.306 0.068 6 0 "[ . 1 . 2]"
1 27 ASN 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 PHE 0.906 0.091 18 0 "[ . 1 . 2]"
1 29 LEU 0.407 0.051 14 0 "[ . 1 . 2]"
1 30 GLN 0.029 0.012 6 0 "[ . 1 . 2]"
1 31 ALA 0.502 0.089 1 0 "[ . 1 . 2]"
1 32 ALA 0.575 0.062 11 0 "[ . 1 . 2]"
1 33 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 ARG 0.502 0.089 1 0 "[ . 1 . 2]"
1 35 LEU 0.630 0.062 11 0 "[ . 1 . 2]"
1 36 GLN 0.051 0.020 7 0 "[ . 1 . 2]"
1 37 PRO 0.014 0.014 10 0 "[ . 1 . 2]"
1 38 GLY 0.014 0.014 10 0 "[ . 1 . 2]"
1 42 PHE 0.042 0.027 14 0 "[ . 1 . 2]"
1 43 ASP 0.381 0.093 7 0 "[ . 1 . 2]"
1 44 PHE 0.659 0.075 7 0 "[ . 1 . 2]"
1 45 GLN 1.654 0.074 7 0 "[ . 1 . 2]"
1 46 GLN 0.673 0.093 7 0 "[ . 1 . 2]"
1 47 LEU 0.340 0.043 7 0 "[ . 1 . 2]"
1 48 ARG 1.633 0.078 7 0 "[ . 1 . 2]"
1 49 ARG 0.619 0.078 7 0 "[ . 1 . 2]"
1 50 PHE 0.164 0.025 18 0 "[ . 1 . 2]"
1 51 LEU 0.047 0.012 6 0 "[ . 1 . 2]"
1 52 LYS 0.215 0.028 10 0 "[ . 1 . 2]"
1 53 LEU 0.306 0.025 18 0 "[ . 1 . 2]"
1 54 ALA 0.072 0.024 8 0 "[ . 1 . 2]"
1 55 LEU 0.367 0.040 4 0 "[ . 1 . 2]"
1 56 LYS 0.173 0.040 4 0 "[ . 1 . 2]"
1 57 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 58 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 59 ILE 2.117 0.086 18 0 "[ . 1 . 2]"
1 60 TRP 2.916 0.145 2 0 "[ . 1 . 2]"
1 61 LEU 0.031 0.009 16 0 "[ . 1 . 2]"
1 62 ASN 0.031 0.009 16 0 "[ . 1 . 2]"
1 64 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 65 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 66 TYR 4.409 0.634 18 1 "[ . 1 . + 2]"
1 67 SER 20.491 1.298 18 19 [**************.-*+**]
1 68 LEU 4.417 0.535 7 1 "[ . + 1 . 2]"
1 69 LEU 10.908 1.047 7 3 "[ - . + 1 . * 2]"
1 70 ALA 8.625 0.634 18 1 "[ . 1 . + 2]"
1 71 SER 21.212 1.298 18 19 [**************.-*+**]
1 72 LEU 4.705 0.535 7 1 "[ . + 1 . 2]"
1 73 ILE 8.277 1.047 7 3 "[ - . + 1 . * 2]"
1 74 PRO 0.067 0.020 8 0 "[ . 1 . 2]"
1 75 LYS 0.319 0.123 2 0 "[ . 1 . 2]"
1 76 GLY 1.855 0.147 5 0 "[ . 1 . 2]"
1 77 TYR 1.604 0.147 5 0 "[ . 1 . 2]"
1 78 PRO 0.379 0.065 11 0 "[ . 1 . 2]"
1 79 GLY 1.598 0.192 2 0 "[ . 1 . 2]"
1 80 ARG 0.578 0.054 11 0 "[ . 1 . 2]"
1 81 VAL 0.849 0.066 15 0 "[ . 1 . 2]"
1 82 VAL 1.579 0.067 15 0 "[ . 1 . 2]"
1 83 GLU 19.679 1.624 5 18 "[* **+*-**1**********]"
1 84 ILE 18.261 1.846 13 18 "[******* ****+*** **-]"
1 85 ILE 0.597 0.186 17 0 "[ . 1 . 2]"
1 86 ASN 0.469 0.078 18 0 "[ . 1 . 2]"
1 87 ILE 25.594 1.624 5 18 "[* **+**-*1**********]"
1 88 LEU 31.041 1.846 13 19 "[************+*** **-]"
1 89 VAL 15.894 2.503 5 12 "[*** + ****- .* **2]"
1 90 LYS 66.170 6.176 9 17 "[*-******+*** *.* ***]"
1 91 ASN 6.043 0.919 1 5 "[+ . -*1 * . *2]"
1 92 GLN 13.702 1.711 16 10 "[*- . ** * * *+ * *]"
1 93 VAL 15.867 2.503 5 12 "[*** + ****- .* **2]"
1 94 SER 66.159 6.176 9 17 "[*-******+*** *.* ***]"
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 42 PHE H 1 43 ASP H . . 2.700 2.468 1.895 2.708 0.008 2 0 "[ . 1 . 2]" 2
2 1 43 ASP H 1 44 PHE H . . 2.700 2.507 1.896 2.775 0.075 7 0 "[ . 1 . 2]" 2
3 1 44 PHE H 1 45 GLN H . . 2.700 2.346 1.888 2.773 0.073 14 0 "[ . 1 . 2]" 2
4 1 45 GLN H 1 46 GLN H . . 2.700 2.707 2.535 2.750 0.050 18 0 "[ . 1 . 2]" 2
5 1 46 GLN H 1 47 LEU H . . 2.700 2.647 2.506 2.721 0.021 7 0 "[ . 1 . 2]" 2
6 1 47 LEU H 1 48 ARG H . . 2.700 2.386 2.107 2.557 . 0 0 "[ . 1 . 2]" 2
7 1 48 ARG H 1 49 ARG H . . 2.700 2.699 2.517 2.778 0.078 7 0 "[ . 1 . 2]" 2
8 1 49 ARG H 1 50 PHE H . . 2.700 2.483 2.303 2.698 . 0 0 "[ . 1 . 2]" 2
9 1 50 PHE H 1 51 LEU H . . 2.700 2.472 1.940 2.712 0.012 6 0 "[ . 1 . 2]" 2
10 1 51 LEU H 1 52 LYS H . . 2.700 2.659 2.588 2.711 0.011 7 0 "[ . 1 . 2]" 2
11 1 52 LYS H 1 53 LEU H . . 2.700 2.681 2.533 2.711 0.011 11 0 "[ . 1 . 2]" 2
12 1 53 LEU H 1 54 ALA H . . 2.700 2.692 2.659 2.709 0.009 14 0 "[ . 1 . 2]" 2
13 1 54 ALA H 1 55 LEU H . . 2.700 2.670 2.610 2.724 0.024 8 0 "[ . 1 . 2]" 2
14 1 55 LEU H 1 56 LYS H . . 2.700 2.660 2.618 2.740 0.040 4 0 "[ . 1 . 2]" 2
15 1 56 LYS H 1 57 THR H . . 2.700 2.565 2.520 2.598 . 0 0 "[ . 1 . 2]" 2
16 1 42 PHE H 1 44 PHE H . . 5.000 4.245 2.922 5.027 0.027 14 0 "[ . 1 . 2]" 2
17 1 43 ASP H 1 45 GLN H . . 5.000 4.040 2.518 4.738 . 0 0 "[ . 1 . 2]" 2
18 1 44 PHE H 1 46 GLN H . . 5.000 4.366 2.994 5.005 0.005 5 0 "[ . 1 . 2]" 2
19 1 46 GLN H 1 48 ARG H . . 5.000 4.503 4.246 4.681 . 0 0 "[ . 1 . 2]" 2
20 1 47 LEU H 1 49 ARG H . . 5.000 3.512 3.355 3.735 . 0 0 "[ . 1 . 2]" 2
21 1 49 ARG H 1 51 LEU H . . 5.000 3.943 3.747 4.358 . 0 0 "[ . 1 . 2]" 2
22 1 50 PHE H 1 52 LYS H . . 5.000 4.195 3.612 4.493 . 0 0 "[ . 1 . 2]" 2
23 1 51 LEU H 1 53 LEU H . . 5.000 3.697 3.588 3.879 . 0 0 "[ . 1 . 2]" 2
24 1 52 LYS H 1 54 ALA H . . 5.000 4.575 4.456 4.707 . 0 0 "[ . 1 . 2]" 2
25 1 53 LEU H 1 55 LEU H . . 5.000 3.713 3.602 3.801 . 0 0 "[ . 1 . 2]" 2
26 1 54 ALA H 1 56 LYS H . . 5.000 4.057 3.944 4.190 . 0 0 "[ . 1 . 2]" 2
27 1 55 LEU H 1 57 THR H . . 5.000 4.136 3.968 4.210 . 0 0 "[ . 1 . 2]" 2
28 1 43 ASP HA 1 46 GLN H . . 5.000 4.169 3.739 5.093 0.093 7 0 "[ . 1 . 2]" 2
29 1 44 PHE HA 1 47 LEU H . . 5.000 3.313 3.027 3.529 . 0 0 "[ . 1 . 2]" 2
30 1 45 GLN HA 1 48 ARG H . . 5.000 3.375 3.252 3.560 . 0 0 "[ . 1 . 2]" 2
31 1 47 LEU HA 1 50 PHE H . . 5.000 3.258 3.062 3.524 . 0 0 "[ . 1 . 2]" 2
32 1 48 ARG HA 1 51 LEU H . . 5.000 3.320 3.070 3.690 . 0 0 "[ . 1 . 2]" 2
33 1 50 PHE HA 1 53 LEU H . . 5.000 3.453 3.282 3.551 . 0 0 "[ . 1 . 2]" 2
34 1 51 LEU HA 1 54 ALA H . . 5.000 3.335 3.278 3.452 . 0 0 "[ . 1 . 2]" 2
35 1 44 PHE HA 1 47 LEU HB2 . . 3.300 2.547 2.164 3.140 . 0 0 "[ . 1 . 2]" 2
36 1 44 PHE HA 1 47 LEU HB3 . . 3.300 2.993 2.281 3.343 0.043 7 0 "[ . 1 . 2]" 2
37 1 45 GLN HA 1 48 ARG HB2 . . 3.300 3.325 3.305 3.358 0.058 7 0 "[ . 1 . 2]" 2
38 1 45 GLN HA 1 48 ARG HB3 . . 3.300 3.326 3.305 3.374 0.074 7 0 "[ . 1 . 2]" 2
39 1 47 LEU HA 1 50 PHE HB3 . . 3.300 2.944 2.343 3.315 0.015 16 0 "[ . 1 . 2]" 2
40 1 48 ARG HA 1 51 LEU HB2 . . 3.300 2.777 2.332 3.205 . 0 0 "[ . 1 . 2]" 2
41 1 50 PHE HA 1 53 LEU HB2 . . 3.300 3.289 3.230 3.325 0.025 18 0 "[ . 1 . 2]" 2
42 1 50 PHE HA 1 53 LEU HB3 . . 3.300 2.469 2.325 2.686 . 0 0 "[ . 1 . 2]" 2
43 1 51 LEU HA 1 54 ALA MB . . 3.800 2.978 2.940 3.015 . 0 0 "[ . 1 . 2]" 2
44 1 52 LYS HA 1 55 LEU HB3 . . 3.300 3.268 3.097 3.328 0.028 10 0 "[ . 1 . 2]" 2
45 1 52 LYS HA 1 55 LEU HB2 . . 3.300 2.202 2.030 2.316 . 0 0 "[ . 1 . 2]" 2
46 1 59 ILE H 1 60 TRP H . . 2.700 1.782 1.761 1.824 . 0 0 "[ . 1 . 2]" 2
47 1 60 TRP H 1 61 LEU H . . 2.700 2.078 2.055 2.096 . 0 0 "[ . 1 . 2]" 2
48 1 61 LEU H 1 62 ASN H . . 2.700 2.668 2.565 2.709 0.009 16 0 "[ . 1 . 2]" 2
49 1 59 ILE H 1 61 LEU H . . 5.000 3.082 3.043 3.132 . 0 0 "[ . 1 . 2]" 2
50 1 60 TRP H 1 62 ASN H . . 5.000 4.164 4.071 4.257 . 0 0 "[ . 1 . 2]" 2
51 1 62 ASN H 1 64 ILE H . . 5.000 3.682 3.661 3.711 . 0 0 "[ . 1 . 2]" 2
52 1 58 PRO HA 1 60 TRP H . . 5.000 3.415 3.361 3.485 . 0 0 "[ . 1 . 2]" 2
53 1 59 ILE HA 1 61 LEU H . . 5.000 4.074 4.013 4.130 . 0 0 "[ . 1 . 2]" 2
54 1 60 TRP HA 1 62 ASN H . . 5.000 4.681 4.586 4.751 . 0 0 "[ . 1 . 2]" 2
55 1 62 ASN HA 1 64 ILE H . . 5.000 3.975 3.811 4.084 . 0 0 "[ . 1 . 2]" 2
56 1 61 LEU HA 1 64 ILE H . . 3.300 3.150 3.111 3.195 . 0 0 "[ . 1 . 2]" 2
57 1 66 TYR O 1 70 ALA H . . 2.200 2.370 2.159 2.834 0.634 18 1 "[ . 1 . + 2]" 2
58 1 67 SER O 1 71 SER H . . 2.200 3.220 2.654 3.498 1.298 18 19 [**************.-*+**] 2
59 1 68 LEU O 1 72 LEU H . . 2.200 2.402 2.174 2.735 0.535 7 1 "[ . + 1 . 2]" 2
60 1 69 LEU O 1 73 ILE H . . 2.200 2.555 2.248 3.247 1.047 7 3 "[ - . + 1 . * 2]" 2
61 1 66 TYR H 1 67 SER H . . 2.700 2.693 2.637 2.730 0.030 5 0 "[ . 1 . 2]" 2
62 1 67 SER H 1 68 LEU H . . 2.700 2.608 2.463 2.712 0.012 8 0 "[ . 1 . 2]" 2
63 1 68 LEU H 1 69 LEU H . . 2.700 2.227 2.163 2.436 . 0 0 "[ . 1 . 2]" 2
64 1 69 LEU H 1 70 ALA H . . 2.700 2.785 2.754 2.833 0.133 18 0 "[ . 1 . 2]" 2
65 1 70 ALA H 1 71 SER H . . 2.700 2.741 2.709 2.776 0.076 20 0 "[ . 1 . 2]" 2
66 1 71 SER H 1 72 LEU H . . 2.700 2.514 2.427 2.618 . 0 0 "[ . 1 . 2]" 2
67 1 72 LEU H 1 73 ILE H . . 2.700 2.717 2.593 2.762 0.062 10 0 "[ . 1 . 2]" 2
68 1 66 TYR H 1 68 LEU H . . 5.000 4.445 4.338 4.650 . 0 0 "[ . 1 . 2]" 2
69 1 67 SER H 1 69 LEU H . . 5.000 3.860 3.620 3.973 . 0 0 "[ . 1 . 2]" 2
70 1 70 ALA H 1 72 LEU H . . 5.000 4.384 4.206 4.502 . 0 0 "[ . 1 . 2]" 2
71 1 71 SER H 1 73 ILE H . . 5.000 4.042 3.835 4.411 . 0 0 "[ . 1 . 2]" 2
72 1 66 TYR HA 1 69 LEU H . . 5.000 2.849 2.695 3.062 . 0 0 "[ . 1 . 2]" 2
73 1 69 LEU HA 1 72 LEU H . . 5.000 3.201 3.011 3.312 . 0 0 "[ . 1 . 2]" 2
74 1 67 SER HA 1 70 ALA MB . . 5.500 3.642 3.324 3.788 . 0 0 "[ . 1 . 2]" 2
75 1 68 LEU HA 1 71 SER HB3 . . 3.300 2.693 2.112 3.156 . 0 0 "[ . 1 . 2]" 2
76 1 68 LEU HA 1 71 SER HB2 . . 3.300 2.643 2.149 3.298 . 0 0 "[ . 1 . 2]" 2
77 1 70 ALA HA 1 73 ILE HB . . 3.300 3.329 3.301 3.422 0.122 17 0 "[ . 1 . 2]" 2
78 1 82 VAL O 1 86 ASN H . . 2.200 1.600 1.428 2.134 . 0 0 "[ . 1 . 2]" 2
79 1 83 GLU O 1 87 ILE H . . 2.200 3.123 2.404 3.824 1.624 5 18 "[* **+*-**1**********]" 2
80 1 84 ILE O 1 88 LEU H . . 2.200 3.064 2.629 4.046 1.846 13 18 "[******* ****+*** **-]" 2
81 1 85 ILE O 1 89 VAL H . . 2.200 2.046 1.653 2.386 0.186 17 0 "[ . 1 . 2]" 2
82 1 86 ASN O 1 90 LYS H . . 2.200 1.830 1.501 2.267 0.067 17 0 "[ . 1 . 2]" 2
83 1 87 ILE O 1 91 ASN H . . 2.200 2.464 1.898 3.119 0.919 1 5 "[+ . -*1 * . *2]" 2
84 1 88 LEU O 1 92 GLN H . . 2.200 2.831 1.719 3.911 1.711 16 10 "[*- . ** * * *+ * *]" 2
85 1 89 VAL O 1 93 VAL H . . 2.200 2.891 1.731 4.703 2.503 5 12 "[*** + ****- .* **2]" 2
86 1 90 LYS O 1 94 SER H . . 2.200 5.460 1.744 8.376 6.176 9 17 "[*-******+*** *.* ***]" 2
87 1 80 ARG H 1 81 VAL H . . 2.700 2.609 2.534 2.713 0.013 2 0 "[ . 1 . 2]" 2
88 1 81 VAL H 1 82 VAL H . . 2.700 2.723 2.663 2.758 0.058 10 0 "[ . 1 . 2]" 2
89 1 82 VAL H 1 83 GLU H . . 2.700 2.602 2.458 2.734 0.034 17 0 "[ . 1 . 2]" 2
90 1 83 GLU H 1 84 ILE H . . 2.700 2.720 2.680 2.747 0.047 4 0 "[ . 1 . 2]" 2
91 1 84 ILE H 1 85 ILE H . . 2.700 2.328 2.060 2.651 . 0 0 "[ . 1 . 2]" 2
92 1 85 ILE H 1 86 ASN H . . 2.700 2.406 2.005 2.704 0.004 8 0 "[ . 1 . 2]" 2
93 1 86 ASN H 1 87 ILE H . . 2.700 2.695 2.547 2.778 0.078 18 0 "[ . 1 . 2]" 2
94 1 87 ILE H 1 88 LEU H . . 2.700 2.509 2.363 2.665 . 0 0 "[ . 1 . 2]" 2
95 1 88 LEU H 1 89 VAL H . . 2.700 2.540 2.315 2.704 0.004 17 0 "[ . 1 . 2]" 2
96 1 89 VAL H 1 90 LYS H . . 2.700 2.681 2.603 2.733 0.033 19 0 "[ . 1 . 2]" 2
97 1 90 LYS H 1 91 ASN H . . 2.700 2.641 2.533 2.714 0.014 3 0 "[ . 1 . 2]" 2
98 1 91 ASN H 1 92 GLN H . . 2.700 2.611 2.142 2.722 0.022 20 0 "[ . 1 . 2]" 2
99 1 92 GLN H 1 93 VAL H . . 2.700 2.478 1.895 2.794 0.094 5 0 "[ . 1 . 2]" 2
100 1 93 VAL H 1 94 SER H . . 2.700 2.525 1.902 2.765 0.065 20 0 "[ . 1 . 2]" 2
101 1 80 ARG H 1 82 VAL H . . 5.000 4.994 4.603 5.032 0.032 11 0 "[ . 1 . 2]" 2
102 1 84 ILE H 1 86 ASN H . . 5.000 3.723 3.335 4.407 . 0 0 "[ . 1 . 2]" 2
103 1 85 ILE H 1 87 ILE H . . 5.000 3.858 3.074 4.221 . 0 0 "[ . 1 . 2]" 2
104 1 86 ASN H 1 88 LEU H . . 5.000 4.151 3.947 4.330 . 0 0 "[ . 1 . 2]" 2
105 1 87 ILE H 1 89 VAL H . . 5.000 4.081 3.919 4.274 . 0 0 "[ . 1 . 2]" 2
106 1 89 VAL H 1 91 ASN H . . 5.000 3.683 3.528 3.806 . 0 0 "[ . 1 . 2]" 2
107 1 92 GLN H 1 94 SER H . . 5.000 4.189 2.623 5.002 0.002 11 0 "[ . 1 . 2]" 2
108 1 87 ILE HA 1 90 LYS H . . 5.000 3.498 3.263 3.709 . 0 0 "[ . 1 . 2]" 2
109 1 81 VAL HA 1 84 ILE H . . 5.000 3.617 3.389 3.884 . 0 0 "[ . 1 . 2]" 2
110 1 82 VAL HA 1 85 ILE H . . 5.000 3.028 2.700 3.758 . 0 0 "[ . 1 . 2]" 2
111 1 84 ILE HA 1 87 ILE H . . 5.000 3.630 3.401 3.920 . 0 0 "[ . 1 . 2]" 2
112 1 85 ILE HA 1 88 LEU H . . 5.000 3.042 2.885 3.177 . 0 0 "[ . 1 . 2]" 2
113 1 86 ASN HA 1 89 VAL H . . 5.000 3.264 3.109 3.512 . 0 0 "[ . 1 . 2]" 2
114 1 88 LEU HA 1 91 ASN H . . 5.000 3.419 3.317 3.589 . 0 0 "[ . 1 . 2]" 2
115 1 89 VAL HA 1 92 GLN H . . 5.000 3.652 2.934 4.590 . 0 0 "[ . 1 . 2]" 2
116 1 81 VAL HA 1 84 ILE HB . . 3.300 3.278 2.993 3.366 0.066 15 0 "[ . 1 . 2]" 2
117 1 82 VAL HA 1 85 ILE HB . . 3.300 2.546 2.168 3.258 . 0 0 "[ . 1 . 2]" 2
118 1 84 ILE HA 1 87 ILE HB . . 3.300 3.226 2.686 3.351 0.051 13 0 "[ . 1 . 2]" 2
119 1 85 ILE HA 1 88 LEU HB2 . . 3.300 3.231 3.000 3.341 0.041 13 0 "[ . 1 . 2]" 2
120 1 86 ASN HA 1 89 VAL HB . . 3.300 2.571 2.361 3.073 . 0 0 "[ . 1 . 2]" 2
121 1 87 ILE HA 1 90 LYS HB2 . . 3.300 3.237 2.659 3.328 0.028 18 0 "[ . 1 . 2]" 2
122 1 87 ILE HA 1 90 LYS HB3 . . 3.300 3.146 2.689 3.310 0.010 16 0 "[ . 1 . 2]" 2
123 1 88 LEU HA 1 91 ASN HB3 . . 3.300 2.916 1.971 3.304 0.004 20 0 "[ . 1 . 2]" 2
124 1 88 LEU HA 1 91 ASN HB2 . . 3.300 2.767 2.012 3.343 0.043 18 0 "[ . 1 . 2]" 2
125 1 18 ARG HA 1 19 GLY H . . 2.700 2.421 2.226 2.725 0.025 18 0 "[ . 1 . 2]" 2
126 1 20 LEU HA 1 20 LEU QD . . 3.200 2.498 1.900 3.368 0.168 2 0 "[ . 1 . 2]" 2
127 1 20 LEU H 1 20 LEU QD . . 3.800 3.126 1.910 4.002 0.202 8 0 "[ . 1 . 2]" 2
128 1 20 LEU H 1 20 LEU HB2 . . 2.700 2.838 2.012 3.601 0.901 6 4 "[ * -+ 1 * . 2]" 2
129 1 20 LEU QD 1 21 SER H . . 5.500 3.822 1.899 4.586 . 0 0 "[ . 1 . 2]" 2
130 1 20 LEU HB3 1 21 SER H . . 5.000 4.147 2.119 4.656 . 0 0 "[ . 1 . 2]" 2
131 1 20 LEU H 1 21 SER H . . 5.000 3.727 2.741 4.662 . 0 0 "[ . 1 . 2]" 2
132 1 19 GLY H 1 20 LEU H . . 5.000 3.269 1.901 4.645 . 0 0 "[ . 1 . 2]" 2
133 1 20 LEU HA 1 21 SER H . . 2.700 2.442 2.178 2.787 0.087 20 0 "[ . 1 . 2]" 2
134 1 19 GLY CA 1 20 LEU H . . 3.200 2.591 2.590 2.593 . 0 0 "[ . 1 . 2]" 2
135 1 20 LEU QD 1 61 LEU MD1 . . 3.700 2.030 1.665 2.968 . 0 0 "[ . 1 . 2]" 2
136 1 20 LEU QD 1 55 LEU MD1 . . 3.700 2.162 1.718 2.733 . 0 0 "[ . 1 . 2]" 2
137 1 23 HIS HA 1 26 LEU H . . 5.000 3.663 3.201 4.495 . 0 0 "[ . 1 . 2]" 2
138 1 23 HIS HA 1 24 HIS H . . 5.000 3.570 3.423 3.641 . 0 0 "[ . 1 . 2]" 2
139 1 23 HIS HA 1 26 LEU CB . . 4.300 3.546 3.011 4.313 0.013 8 0 "[ . 1 . 2]" 2
140 1 25 TRP HB3 1 26 LEU H . . 2.700 2.721 2.654 2.741 0.041 2 0 "[ . 1 . 2]" 2
141 1 25 TRP HA 1 25 TRP HE3 . . 2.700 2.113 1.989 2.253 . 0 0 "[ . 1 . 2]" 2
142 1 25 TRP HE1 1 29 LEU MD2 . . 3.200 2.343 2.164 2.547 . 0 0 "[ . 1 . 2]" 2
143 1 25 TRP HD1 1 26 LEU H . . 5.000 4.167 3.978 4.312 . 0 0 "[ . 1 . 2]" 2
144 1 20 LEU QD 1 25 TRP HB2 . . 3.800 3.318 2.609 3.961 0.161 15 0 "[ . 1 . 2]" 2
145 1 25 TRP HE3 1 28 PHE HB3 . . 5.000 2.794 2.538 3.136 . 0 0 "[ . 1 . 2]" 2
146 1 25 TRP HZ3 1 28 PHE HB3 . . 5.000 2.979 2.614 3.403 . 0 0 "[ . 1 . 2]" 2
147 1 25 TRP HZ2 1 28 PHE HB3 . . 5.000 5.026 4.999 5.091 0.091 18 0 "[ . 1 . 2]" 2
148 1 25 TRP HZ3 1 51 LEU MD2 . . 3.200 2.288 1.974 2.502 . 0 0 "[ . 1 . 2]" 2
149 1 25 TRP HE1 1 29 LEU HB2 . . 5.000 3.385 3.199 3.611 . 0 0 "[ . 1 . 2]" 2
150 1 25 TRP HE3 1 51 LEU MD2 . . 3.800 2.755 2.115 3.056 . 0 0 "[ . 1 . 2]" 2
151 1 25 TRP HH2 1 51 LEU MD2 . . 5.500 4.135 3.718 4.412 . 0 0 "[ . 1 . 2]" 2
152 1 25 TRP HE3 1 28 PHE QR . . 7.800 3.263 2.590 4.139 . 0 0 "[ . 1 . 2]" 2
153 1 25 TRP HH2 1 28 PHE QR . . 5.000 3.756 2.493 4.303 . 0 0 "[ . 1 . 2]" 2
154 1 25 TRP HZ3 1 47 LEU MD1 . . 5.500 3.398 2.828 3.937 . 0 0 "[ . 1 . 2]" 2
155 1 25 TRP H 1 25 TRP HB2 . . 2.700 2.695 2.589 2.753 0.053 17 0 "[ . 1 . 2]" 2
156 1 25 TRP H 1 25 TRP HB3 . . 2.700 2.283 2.253 2.347 . 0 0 "[ . 1 . 2]" 2
157 1 25 TRP HA 1 25 TRP HB2 . . 2.700 2.364 2.345 2.395 . 0 0 "[ . 1 . 2]" 2
158 1 25 TRP HA 1 51 LEU MD2 . . 5.500 4.297 3.871 4.527 . 0 0 "[ . 1 . 2]" 2
159 1 25 TRP HA 1 28 PHE QR . . 7.300 4.197 3.783 4.648 . 0 0 "[ . 1 . 2]" 2
160 1 22 THR HA 1 25 TRP HB2 . . 5.000 4.104 3.561 5.004 0.004 18 0 "[ . 1 . 2]" 2
161 1 22 THR HA 1 25 TRP HB3 . . 3.300 2.668 1.978 3.303 0.003 8 0 "[ . 1 . 2]" 2
162 1 22 THR MG 1 26 LEU H . . 5.500 3.646 3.251 4.512 . 0 0 "[ . 1 . 2]" 2
163 1 26 LEU H 1 26 LEU HB3 . . 2.700 2.741 2.699 2.768 0.068 6 0 "[ . 1 . 2]" 2
164 1 26 LEU HA 1 26 LEU HB2 . . 2.700 2.578 2.554 2.592 . 0 0 "[ . 1 . 2]" 2
165 1 26 LEU HA 1 26 LEU MD1 . . 3.200 1.913 1.875 1.960 . 0 0 "[ . 1 . 2]" 2
166 1 26 LEU HB2 1 26 LEU MD1 . . 3.200 2.516 2.472 2.583 . 0 0 "[ . 1 . 2]" 2
167 1 26 LEU HB3 1 26 LEU MD2 . . 3.200 2.461 2.381 2.535 . 0 0 "[ . 1 . 2]" 2
168 1 26 LEU HB3 1 27 ASN H . . 3.300 3.019 2.879 3.278 . 0 0 "[ . 1 . 2]" 2
169 1 22 THR HA 1 26 LEU H . . 5.000 3.303 2.515 3.721 . 0 0 "[ . 1 . 2]" 2
170 1 22 THR MG 1 26 LEU HB3 . . 5.500 3.939 3.263 4.475 . 0 0 "[ . 1 . 2]" 2
171 1 22 THR MG 1 26 LEU MD2 . . 4.300 2.680 2.267 2.871 . 0 0 "[ . 1 . 2]" 2
172 1 28 PHE HB3 1 29 LEU H . . 2.700 2.671 2.401 2.751 0.051 14 0 "[ . 1 . 2]" 2
173 1 29 LEU H 1 29 LEU HB2 . . 2.700 2.387 2.180 2.575 . 0 0 "[ . 1 . 2]" 2
174 1 29 LEU H 1 29 LEU HB3 . . 2.700 2.545 2.390 2.718 0.018 18 0 "[ . 1 . 2]" 2
175 1 29 LEU HA 1 29 LEU MD1 . . 3.200 2.009 1.910 2.091 . 0 0 "[ . 1 . 2]" 2
176 1 29 LEU HA 1 29 LEU HB2 . . 2.700 2.514 2.435 2.598 . 0 0 "[ . 1 . 2]" 2
177 1 29 LEU MD1 1 32 ALA MB . . 7.800 2.687 2.142 2.956 . 0 0 "[ . 1 . 2]" 2
178 1 26 LEU HA 1 29 LEU MD2 . . 5.500 3.587 3.465 3.740 . 0 0 "[ . 1 . 2]" 2
179 1 26 LEU MD1 1 29 LEU MD2 . . 4.300 2.773 2.681 2.904 . 0 0 "[ . 1 . 2]" 2
180 1 30 GLN HA 1 30 GLN HG3 . . 2.700 2.548 2.235 2.712 0.012 6 0 "[ . 1 . 2]" 2
181 1 30 GLN HA 1 30 GLN HG2 . . 2.700 2.447 2.200 2.696 . 0 0 "[ . 1 . 2]" 2
182 1 30 GLN H 1 30 GLN HG3 . . 5.000 3.484 2.847 4.448 . 0 0 "[ . 1 . 2]" 2
183 1 30 GLN H 1 30 GLN HB2 . . 2.700 2.143 2.033 2.470 . 0 0 "[ . 1 . 2]" 2
184 1 31 ALA MB 1 32 ALA MB . . 6.000 3.765 3.644 3.858 . 0 0 "[ . 1 . 2]" 2
185 1 31 ALA HA 1 34 ARG HG3 . . 5.000 4.728 3.912 5.089 0.089 1 0 "[ . 1 . 2]" 2
186 1 31 ALA HA 1 34 ARG HG2 . . 5.000 4.822 4.060 5.033 0.033 11 0 "[ . 1 . 2]" 2
187 1 32 ALA MB 1 33 TYR QR . . 7.800 3.993 3.219 4.538 . 0 0 "[ . 1 . 2]" 2
188 1 29 LEU MD1 1 33 TYR QR . . 6.100 3.062 2.466 3.738 . 0 0 "[ . 1 . 2]" 2
189 1 32 ALA MB 1 33 TYR HA . . 5.500 3.870 3.782 3.980 . 0 0 "[ . 1 . 2]" 2
190 1 33 TYR H 1 33 TYR HB2 . . 2.700 1.934 1.880 2.018 . 0 0 "[ . 1 . 2]" 2
191 1 33 TYR H 1 33 TYR HB3 . . 3.300 2.942 2.811 3.092 . 0 0 "[ . 1 . 2]" 2
192 1 30 GLN HA 1 33 TYR QR . . 5.600 3.909 2.953 4.388 . 0 0 "[ . 1 . 2]" 2
193 1 33 TYR HB3 1 34 ARG H . . 5.000 3.298 2.969 3.564 . 0 0 "[ . 1 . 2]" 2
194 1 34 ARG CB 1 34 ARG H . . 3.300 2.544 2.496 2.605 . 0 0 "[ . 1 . 2]" 2
195 1 35 LEU MD1 1 84 ILE HA . . 5.500 1.974 1.912 2.038 . 0 0 "[ . 1 . 2]" 2
196 1 35 LEU MD1 1 83 GLU CB . . 4.300 3.386 3.110 3.661 . 0 0 "[ . 1 . 2]" 2
197 1 35 LEU MD1 1 84 ILE MG . . 4.300 2.629 2.512 2.751 . 0 0 "[ . 1 . 2]" 2
198 1 35 LEU HA 1 35 LEU HB3 . . 2.700 2.452 2.337 2.621 . 0 0 "[ . 1 . 2]" 2
199 1 35 LEU HA 1 35 LEU MD2 . . 3.200 2.221 1.983 2.509 . 0 0 "[ . 1 . 2]" 2
200 1 35 LEU H 1 35 LEU HG . . 2.700 2.515 2.162 2.704 0.004 14 0 "[ . 1 . 2]" 2
201 1 35 LEU HB2 1 36 GLN H . . 2.700 2.423 1.900 2.720 0.020 7 0 "[ . 1 . 2]" 2
202 1 32 ALA HA 1 35 LEU MD1 . . 3.800 2.583 2.091 3.053 . 0 0 "[ . 1 . 2]" 2
203 1 32 ALA HA 1 35 LEU HG . . 3.300 3.270 2.130 3.362 0.062 11 0 "[ . 1 . 2]" 2
204 1 35 LEU H 1 35 LEU MD1 . . 5.500 3.647 3.321 3.915 . 0 0 "[ . 1 . 2]" 2
205 1 37 PRO HA 1 38 GLY H . . 2.700 2.386 2.151 2.714 0.014 10 0 "[ . 1 . 2]" 2
206 1 44 PHE HA 1 47 LEU MD1 . . 3.800 2.891 2.707 3.093 . 0 0 "[ . 1 . 2]" 2
207 1 44 PHE QR 1 47 LEU MD1 . . 6.100 3.073 2.299 3.914 . 0 0 "[ . 1 . 2]" 2
208 1 29 LEU MD1 1 44 PHE QR . . 6.100 2.237 1.840 2.836 . 0 0 "[ . 1 . 2]" 2
209 1 32 ALA MB 1 44 PHE QR . . 6.100 3.546 2.223 4.254 . 0 0 "[ . 1 . 2]" 2
210 1 29 LEU MD1 1 47 LEU MD1 . . 6.000 3.719 3.356 4.091 . 0 0 "[ . 1 . 2]" 2
211 1 32 ALA MB 1 47 LEU MD1 . . 4.300 2.705 2.303 3.021 . 0 0 "[ . 1 . 2]" 2
212 1 47 LEU MD2 1 51 LEU MD1 . . 3.700 1.921 1.780 2.129 . 0 0 "[ . 1 . 2]" 2
213 1 47 LEU MD2 1 51 LEU HG . . 3.800 2.466 2.150 2.751 . 0 0 "[ . 1 . 2]" 2
214 1 28 PHE QR 1 47 LEU MD2 . . 7.800 2.254 1.861 2.930 . 0 0 "[ . 1 . 2]" 2
215 1 47 LEU MD2 1 51 LEU H . . 5.500 3.699 3.092 4.125 . 0 0 "[ . 1 . 2]" 2
216 1 47 LEU HA 1 81 VAL MG2 . . 3.800 2.083 1.795 2.986 . 0 0 "[ . 1 . 2]" 2
217 1 47 LEU MD2 1 84 ILE MD . . 6.000 3.744 3.072 4.136 . 0 0 "[ . 1 . 2]" 2
218 1 47 LEU MD2 1 51 LEU MD2 . . 4.300 2.822 2.614 2.949 . 0 0 "[ . 1 . 2]" 2
219 1 47 LEU MD2 1 81 VAL MG2 . . 6.000 2.517 1.930 3.586 . 0 0 "[ . 1 . 2]" 2
220 1 28 PHE QR 1 47 LEU MD1 . . 7.800 2.457 1.745 3.206 . 0 0 "[ . 1 . 2]" 2
221 1 47 LEU H 1 47 LEU HB2 . . 2.700 2.267 2.045 2.628 . 0 0 "[ . 1 . 2]" 2
222 1 47 LEU H 1 47 LEU HB3 . . 3.300 2.938 2.544 3.217 . 0 0 "[ . 1 . 2]" 2
223 1 47 LEU HA 1 47 LEU HG . . 2.700 2.453 2.211 2.707 0.007 2 0 "[ . 1 . 2]" 2
224 1 47 LEU MD1 1 48 ARG H . . 5.500 4.523 4.469 4.606 . 0 0 "[ . 1 . 2]" 2
225 1 47 LEU HB3 1 48 ARG H . . 3.300 2.693 2.587 2.787 . 0 0 "[ . 1 . 2]" 2
226 1 50 PHE QR 1 51 LEU H . . 5.600 3.730 2.778 3.992 . 0 0 "[ . 1 . 2]" 2
227 1 50 PHE QR 1 51 LEU MD2 . . 6.100 2.971 1.979 3.435 . 0 0 "[ . 1 . 2]" 2
228 1 50 PHE HB2 1 81 VAL MG2 . . 5.500 2.716 1.986 4.122 . 0 0 "[ . 1 . 2]" 2
229 1 50 PHE QR 1 77 TYR QR . . 7.300 2.600 1.948 4.185 . 0 0 "[ . 1 . 2]" 2
230 1 50 PHE QR 1 53 LEU MD2 . . 7.800 3.191 2.908 4.246 . 0 0 "[ . 1 . 2]" 2
231 1 51 LEU H 1 51 LEU HB2 . . 2.700 2.469 2.398 2.574 . 0 0 "[ . 1 . 2]" 2
232 1 51 LEU HA 1 51 LEU HG . . 3.300 2.895 2.757 3.051 . 0 0 "[ . 1 . 2]" 2
233 1 51 LEU HA 1 51 LEU MD2 . . 3.200 2.352 2.152 2.529 . 0 0 "[ . 1 . 2]" 2
234 1 28 PHE QR 1 51 LEU MD1 . . 6.100 3.594 3.075 4.116 . 0 0 "[ . 1 . 2]" 2
235 1 28 PHE QR 1 51 LEU MD2 . . 6.100 2.584 1.746 3.658 . 0 0 "[ . 1 . 2]" 2
236 1 48 ARG HA 1 51 LEU MD1 . . 3.800 2.248 1.870 2.718 . 0 0 "[ . 1 . 2]" 2
237 1 51 LEU HA 1 69 LEU MD1 . . 5.500 4.038 3.310 4.392 . 0 0 "[ . 1 . 2]" 2
238 1 53 LEU MD2 1 54 ALA HA . . 3.800 2.392 2.317 2.483 . 0 0 "[ . 1 . 2]" 2
239 1 53 LEU HG 1 54 ALA HA . . 5.000 4.527 4.313 4.793 . 0 0 "[ . 1 . 2]" 2
240 1 53 LEU MD2 1 54 ALA H . . 3.200 2.306 2.238 2.403 . 0 0 "[ . 1 . 2]" 2
241 1 53 LEU H 1 53 LEU HB2 . . 2.700 2.695 2.655 2.710 0.010 5 0 "[ . 1 . 2]" 2
242 1 53 LEU H 1 53 LEU HB3 . . 2.700 2.233 2.209 2.287 . 0 0 "[ . 1 . 2]" 2
243 1 53 LEU HA 1 53 LEU HG . . 2.700 2.678 2.615 2.723 0.023 20 0 "[ . 1 . 2]" 2
244 1 53 LEU HB3 1 54 ALA H . . 2.700 2.559 2.419 2.642 . 0 0 "[ . 1 . 2]" 2
245 1 51 LEU MD2 1 54 ALA MB . . 6.000 3.891 3.762 3.970 . 0 0 "[ . 1 . 2]" 2
246 1 50 PHE QR 1 54 ALA MB . . 6.100 3.795 3.421 4.048 . 0 0 "[ . 1 . 2]" 2
247 1 54 ALA H 1 54 ALA MB . . 3.200 2.151 2.143 2.162 . 0 0 "[ . 1 . 2]" 2
248 1 54 ALA MB 1 55 LEU H . . 3.800 2.808 2.770 2.861 . 0 0 "[ . 1 . 2]" 2
249 1 53 LEU MD2 1 54 ALA MB . . 6.000 2.756 2.696 2.836 . 0 0 "[ . 1 . 2]" 2
250 1 52 LYS HA 1 55 LEU MD2 . . 5.500 2.578 2.243 2.851 . 0 0 "[ . 1 . 2]" 2
251 1 55 LEU HA 1 55 LEU MD1 . . 3.200 1.908 1.873 2.006 . 0 0 "[ . 1 . 2]" 2
252 1 55 LEU HA 1 55 LEU HG . . 3.300 2.786 2.746 2.827 . 0 0 "[ . 1 . 2]" 2
253 1 55 LEU H 1 55 LEU MD1 . . 5.500 3.079 2.873 3.210 . 0 0 "[ . 1 . 2]" 2
254 1 57 THR HA 1 58 PRO HD2 . . 2.700 2.169 2.155 2.205 . 0 0 "[ . 1 . 2]" 2
255 1 57 THR HA 1 58 PRO HD3 . . 2.700 2.244 2.171 2.394 . 0 0 "[ . 1 . 2]" 2
256 1 57 THR MG 1 59 ILE MG . . 3.700 1.791 1.608 1.875 . 0 0 "[ . 1 . 2]" 2
257 1 59 ILE H 1 59 ILE MG . . 3.200 1.955 1.873 1.989 . 0 0 "[ . 1 . 2]" 2
258 1 59 ILE HA 1 59 ILE MD . . 3.200 2.327 2.311 2.347 . 0 0 "[ . 1 . 2]" 2
259 1 59 ILE HA 1 59 ILE HB . . 2.700 2.211 2.209 2.213 . 0 0 "[ . 1 . 2]" 2
260 1 59 ILE HG12 1 59 ILE MG . . 3.200 2.334 2.266 2.360 . 0 0 "[ . 1 . 2]" 2
261 1 59 ILE HG13 1 59 ILE MG . . 3.200 2.504 2.481 2.553 . 0 0 "[ . 1 . 2]" 2
262 1 59 ILE MG 1 60 TRP H . . 3.800 2.850 2.774 2.897 . 0 0 "[ . 1 . 2]" 2
263 1 59 ILE HG13 1 60 TRP H . . 3.300 3.367 3.342 3.386 0.086 18 0 "[ . 1 . 2]" 2
264 1 59 ILE H 1 59 ILE HG13 . . 5.000 3.670 3.655 3.684 . 0 0 "[ . 1 . 2]" 2
265 1 59 ILE MD 1 60 TRP HA . . 5.500 3.562 3.522 3.594 . 0 0 "[ . 1 . 2]" 2
266 1 60 TRP HA 1 68 LEU MD2 . . 5.500 3.635 3.567 3.739 . 0 0 "[ . 1 . 2]" 2
267 1 60 TRP HB3 1 68 LEU MD2 . . 3.800 1.902 1.861 2.002 . 0 0 "[ . 1 . 2]" 2
268 1 59 ILE H 1 60 TRP HD1 . . 2.700 2.739 2.712 2.761 0.061 1 0 "[ . 1 . 2]" 2
269 1 54 ALA MB 1 60 TRP HE1 . . 3.200 2.343 2.297 2.387 . 0 0 "[ . 1 . 2]" 2
270 1 55 LEU H 1 60 TRP HZ2 . . 3.300 2.684 2.596 2.744 . 0 0 "[ . 1 . 2]" 2
271 1 51 LEU MD2 1 60 TRP HH2 . . 5.500 3.775 3.461 3.998 . 0 0 "[ . 1 . 2]" 2
272 1 51 LEU MD2 1 60 TRP HZ3 . . 5.500 4.433 4.124 4.535 . 0 0 "[ . 1 . 2]" 2
273 1 60 TRP HZ2 1 61 LEU MD2 . . 5.500 4.167 3.964 4.313 . 0 0 "[ . 1 . 2]" 2
274 1 60 TRP H 1 60 TRP HD1 . . 2.700 2.288 2.241 2.317 . 0 0 "[ . 1 . 2]" 2
275 1 60 TRP H 1 60 TRP HE1 . . 5.000 4.013 3.976 4.057 . 0 0 "[ . 1 . 2]" 2
276 1 59 ILE H 1 60 TRP HE1 . . 5.000 3.925 3.866 4.008 . 0 0 "[ . 1 . 2]" 2
277 1 55 LEU MD1 1 60 TRP HZ2 . . 3.200 2.295 2.111 2.419 . 0 0 "[ . 1 . 2]" 2
278 1 55 LEU MD1 1 60 TRP HH2 . . 3.200 2.417 2.329 2.491 . 0 0 "[ . 1 . 2]" 2
279 1 57 THR H 1 60 TRP HE1 . . 5.000 2.912 2.598 3.062 . 0 0 "[ . 1 . 2]" 2
280 1 60 TRP HH2 1 61 LEU MD1 . . 3.800 2.983 2.806 3.076 . 0 0 "[ . 1 . 2]" 2
281 1 60 TRP HZ3 1 61 LEU MD2 . . 5.500 4.474 4.420 4.545 . 0 0 "[ . 1 . 2]" 2
282 1 55 LEU HA 1 60 TRP HZ2 . . 3.300 2.520 2.350 2.585 . 0 0 "[ . 1 . 2]" 2
283 1 60 TRP HZ3 1 61 LEU MD1 . . 3.800 2.512 2.477 2.556 . 0 0 "[ . 1 . 2]" 2
284 1 60 TRP HZ2 1 61 LEU MD1 . . 5.500 3.881 3.672 3.982 . 0 0 "[ . 1 . 2]" 2
285 1 54 ALA MB 1 60 TRP HE3 . . 5.500 4.584 4.571 4.602 . 0 0 "[ . 1 . 2]" 2
286 1 20 LEU QD 1 60 TRP HZ2 . . 3.800 3.778 3.465 3.945 0.145 2 0 "[ . 1 . 2]" 2
287 1 20 LEU QD 1 60 TRP HZ3 . . 3.800 2.112 1.749 2.653 . 0 0 "[ . 1 . 2]" 2
288 1 20 LEU QD 1 60 TRP HH2 . . 3.800 1.991 1.775 2.271 . 0 0 "[ . 1 . 2]" 2
289 1 59 ILE MG 1 60 TRP HE1 . . 5.500 3.974 3.901 4.087 . 0 0 "[ . 1 . 2]" 2
290 1 55 LEU MD1 1 61 LEU MD1 . . 4.300 2.810 2.748 2.866 . 0 0 "[ . 1 . 2]" 2
291 1 55 LEU MD1 1 61 LEU MD2 . . 4.300 1.988 1.894 2.094 . 0 0 "[ . 1 . 2]" 2
292 1 61 LEU HA 1 61 LEU MD1 . . 3.200 1.888 1.870 1.911 . 0 0 "[ . 1 . 2]" 2
293 1 61 LEU H 1 61 LEU HB3 . . 3.300 3.184 3.144 3.224 . 0 0 "[ . 1 . 2]" 2
294 1 61 LEU HB2 1 61 LEU MD1 . . 3.200 2.588 2.563 2.622 . 0 0 "[ . 1 . 2]" 2
295 1 61 LEU HB3 1 61 LEU MD2 . . 3.200 2.565 2.450 2.624 . 0 0 "[ . 1 . 2]" 2
296 1 61 LEU HB3 1 62 ASN H . . 3.300 2.746 2.673 2.822 . 0 0 "[ . 1 . 2]" 2
297 1 58 PRO HB2 1 61 LEU MD2 . . 5.500 4.185 3.878 4.455 . 0 0 "[ . 1 . 2]" 2
298 1 58 PRO HB3 1 61 LEU MD2 . . 5.500 3.134 2.826 3.424 . 0 0 "[ . 1 . 2]" 2
299 1 61 LEU HA 1 64 ILE MD . . 3.800 2.853 2.746 2.965 . 0 0 "[ . 1 . 2]" 2
300 1 64 ILE HA 1 65 ASP H . . 2.700 2.286 2.268 2.297 . 0 0 "[ . 1 . 2]" 2
301 1 61 LEU HA 1 64 ILE HA . . 3.300 2.851 2.825 2.877 . 0 0 "[ . 1 . 2]" 2
302 1 61 LEU MD1 1 64 ILE MD . . 4.300 2.640 2.550 2.733 . 0 0 "[ . 1 . 2]" 2
303 1 61 LEU MD1 1 64 ILE HA . . 5.500 3.659 3.608 3.709 . 0 0 "[ . 1 . 2]" 2
304 1 64 ILE H 1 64 ILE HB . . 3.300 2.804 2.764 2.831 . 0 0 "[ . 1 . 2]" 2
305 1 64 ILE HA 1 64 ILE HB . . 2.700 2.434 2.419 2.455 . 0 0 "[ . 1 . 2]" 2
306 1 64 ILE HA 1 64 ILE MD . . 3.200 1.895 1.855 1.942 . 0 0 "[ . 1 . 2]" 2
307 1 64 ILE H 1 64 ILE MG . . 3.800 3.081 3.053 3.121 . 0 0 "[ . 1 . 2]" 2
308 1 64 ILE MD 1 65 ASP H . . 3.800 2.848 2.787 2.961 . 0 0 "[ . 1 . 2]" 2
309 1 64 ILE H 1 64 ILE HA . . 2.700 2.247 2.241 2.253 . 0 0 "[ . 1 . 2]" 2
310 1 20 LEU HA 1 64 ILE MD . . 5.500 3.849 1.958 4.566 . 0 0 "[ . 1 . 2]" 2
311 1 65 ASP HA 1 66 TYR H . . 2.700 2.253 2.252 2.256 . 0 0 "[ . 1 . 2]" 2
312 1 66 TYR QR 1 69 LEU MD1 . . 6.100 2.434 2.067 2.923 . 0 0 "[ . 1 . 2]" 2
313 1 66 TYR QR 1 85 ILE MD . . 5.500 2.564 1.958 3.344 . 0 0 "[ . 1 . 2]" 2
314 1 66 TYR QR 1 89 VAL MG2 . . 7.800 4.078 2.034 4.857 . 0 0 "[ . 1 . 2]" 2
315 1 28 PHE QR 1 66 TYR QR . . 7.900 2.620 1.947 3.964 . 0 0 "[ . 1 . 2]" 2
316 1 66 TYR HA 1 69 LEU MD1 . . 5.500 2.922 2.624 3.143 . 0 0 "[ . 1 . 2]" 2
317 1 66 TYR QR 1 88 LEU MD1 . . 5.500 2.438 1.711 3.328 . 0 0 "[ . 1 . 2]" 2
318 1 66 TYR HA 1 66 TYR HB2 . . 2.700 2.646 2.342 2.776 0.076 20 0 "[ . 1 . 2]" 2
319 1 66 TYR H 1 66 TYR HB3 . . 2.700 2.536 1.871 2.816 0.116 20 0 "[ . 1 . 2]" 2
320 1 64 ILE MD 1 66 TYR H . . 5.500 4.325 4.283 4.371 . 0 0 "[ . 1 . 2]" 2
321 1 65 ASP HA 1 67 SER H . . 5.000 3.461 3.413 3.513 . 0 0 "[ . 1 . 2]" 2
322 1 59 ILE MD 1 68 LEU MD1 . . 3.700 2.480 2.443 2.498 . 0 0 "[ . 1 . 2]" 2
323 1 68 LEU HA 1 68 LEU MD2 . . 3.800 3.130 3.080 3.156 . 0 0 "[ . 1 . 2]" 2
324 1 68 LEU HA 1 68 LEU HG . . 2.700 2.523 2.518 2.530 . 0 0 "[ . 1 . 2]" 2
325 1 68 LEU H 1 68 LEU HB2 . . 2.700 2.688 2.514 2.748 0.048 10 0 "[ . 1 . 2]" 2
326 1 68 LEU H 1 68 LEU HB3 . . 2.700 2.423 2.410 2.436 . 0 0 "[ . 1 . 2]" 2
327 1 68 LEU MD2 1 72 LEU MD1 . . 4.300 1.901 1.677 2.185 . 0 0 "[ . 1 . 2]" 2
328 1 51 LEU MD2 1 69 LEU MD1 . . 4.300 2.556 2.060 2.824 . 0 0 "[ . 1 . 2]" 2
329 1 54 ALA HA 1 69 LEU MD2 . . 5.500 4.030 3.597 4.344 . 0 0 "[ . 1 . 2]" 2
330 1 54 ALA MB 1 69 LEU MD2 . . 3.700 1.961 1.613 2.195 . 0 0 "[ . 1 . 2]" 2
331 1 50 PHE QR 1 69 LEU MD2 . . 5.500 3.014 2.264 3.286 . 0 0 "[ . 1 . 2]" 2
332 1 69 LEU HA 1 69 LEU HG . . 3.300 2.827 2.786 2.864 . 0 0 "[ . 1 . 2]" 2
333 1 69 LEU HA 1 69 LEU MD2 . . 3.200 1.915 1.893 1.938 . 0 0 "[ . 1 . 2]" 2
334 1 50 PHE QR 1 69 LEU MD1 . . 6.100 3.123 2.138 3.451 . 0 0 "[ . 1 . 2]" 2
335 1 69 LEU H 1 69 LEU MD1 . . 5.500 4.058 4.001 4.115 . 0 0 "[ . 1 . 2]" 2
336 1 69 LEU H 1 69 LEU HB2 . . 2.700 2.029 2.019 2.034 . 0 0 "[ . 1 . 2]" 2
337 1 69 LEU HB3 1 70 ALA H . . 2.700 2.739 2.718 2.772 0.072 11 0 "[ . 1 . 2]" 2
338 1 69 LEU HB2 1 70 ALA H . . 2.700 2.765 2.744 2.807 0.107 18 0 "[ . 1 . 2]" 2
339 1 69 LEU MD2 1 70 ALA H . . 5.500 4.373 4.341 4.406 . 0 0 "[ . 1 . 2]" 2
340 1 68 LEU MD2 1 69 LEU HA . . 3.800 2.976 2.959 3.002 . 0 0 "[ . 1 . 2]" 2
341 1 66 TYR QR 1 69 LEU H . . 7.300 3.944 3.333 4.521 . 0 0 "[ . 1 . 2]" 2
342 1 54 ALA MB 1 69 LEU HG . . 5.500 3.838 3.393 4.135 . 0 0 "[ . 1 . 2]" 2
343 1 69 LEU H 1 69 LEU HG . . 3.300 3.274 3.230 3.310 0.010 15 0 "[ . 1 . 2]" 2
344 1 69 LEU MD2 1 72 LEU HB2 . . 5.500 3.095 2.835 3.282 . 0 0 "[ . 1 . 2]" 2
345 1 69 LEU MD2 1 72 LEU HB3 . . 5.500 3.854 3.444 4.110 . 0 0 "[ . 1 . 2]" 2
346 1 28 PHE QR 1 69 LEU MD1 . . 6.100 3.184 2.469 4.233 . 0 0 "[ . 1 . 2]" 2
347 1 54 ALA HA 1 72 LEU MD1 . . 3.800 2.833 2.748 2.982 . 0 0 "[ . 1 . 2]" 2
348 1 54 ALA MB 1 72 LEU MD1 . . 4.300 2.527 2.218 2.706 . 0 0 "[ . 1 . 2]" 2
349 1 57 THR MG 1 72 LEU MD1 . . 4.300 2.620 2.298 2.856 . 0 0 "[ . 1 . 2]" 2
350 1 53 LEU HG 1 72 LEU MD2 . . 5.500 3.672 3.545 3.901 . 0 0 "[ . 1 . 2]" 2
351 1 72 LEU HA 1 72 LEU HG . . 2.700 2.069 2.061 2.076 . 0 0 "[ . 1 . 2]" 2
352 1 72 LEU HA 1 72 LEU MD1 . . 3.800 3.169 3.110 3.224 . 0 0 "[ . 1 . 2]" 2
353 1 72 LEU H 1 72 LEU MD1 . . 3.800 2.946 2.832 3.080 . 0 0 "[ . 1 . 2]" 2
354 1 72 LEU H 1 72 LEU HB2 . . 2.700 1.992 1.981 2.032 . 0 0 "[ . 1 . 2]" 2
355 1 72 LEU HB2 1 72 LEU MD1 . . 3.200 1.974 1.941 2.094 . 0 0 "[ . 1 . 2]" 2
356 1 73 ILE MD 1 85 ILE MD . . 4.300 1.760 1.655 1.962 . 0 0 "[ . 1 . 2]" 2
357 1 50 PHE QR 1 73 ILE MD . . 6.100 2.778 1.943 3.182 . 0 0 "[ . 1 . 2]" 2
358 1 50 PHE QR 1 73 ILE MG . . 6.100 3.810 2.838 4.045 . 0 0 "[ . 1 . 2]" 2
359 1 73 ILE MD 1 73 ILE MG . . 3.700 1.904 1.707 2.257 . 0 0 "[ . 1 . 2]" 2
360 1 50 PHE QR 1 73 ILE H . . 7.300 3.382 2.718 4.567 . 0 0 "[ . 1 . 2]" 2
361 1 73 ILE HA 1 73 ILE MG . . 3.200 2.393 2.061 2.611 . 0 0 "[ . 1 . 2]" 2
362 1 73 ILE H 1 73 ILE MD . . 5.500 3.642 3.160 4.083 . 0 0 "[ . 1 . 2]" 2
363 1 70 ALA HA 1 73 ILE MD . . 5.500 2.525 1.966 3.544 . 0 0 "[ . 1 . 2]" 2
364 1 74 PRO HA 1 75 LYS H . . 2.700 2.492 2.149 2.720 0.020 8 0 "[ . 1 . 2]" 2
365 1 75 LYS HA 1 76 GLY H . . 2.700 2.411 2.177 2.823 0.123 2 0 "[ . 1 . 2]" 2
366 1 76 GLY HA2 1 77 TYR H . . 3.300 2.919 2.199 3.447 0.147 5 0 "[ . 1 . 2]" 2
367 1 76 GLY HA3 1 77 TYR H . . 3.300 3.253 2.218 3.386 0.086 15 0 "[ . 1 . 2]" 2
368 1 73 ILE MG 1 77 TYR H . . 3.200 2.542 1.881 2.817 . 0 0 "[ . 1 . 2]" 2
369 1 77 TYR QR 1 81 VAL MG1 . . 6.100 2.622 1.785 3.852 . 0 0 "[ . 1 . 2]" 2
370 1 53 LEU MD1 1 77 TYR QR . . 6.100 2.982 1.937 3.768 . 0 0 "[ . 1 . 2]" 2
371 1 79 GLY H 1 79 GLY HA2 . . 2.700 2.401 2.248 2.801 0.101 5 0 "[ . 1 . 2]" 2
372 1 79 GLY H 1 79 GLY HA3 . . 2.700 2.621 2.246 2.892 0.192 2 0 "[ . 1 . 2]" 2
373 1 79 GLY HA2 1 80 ARG H . . 2.700 2.663 2.493 2.744 0.044 4 0 "[ . 1 . 2]" 2
374 1 79 GLY HA3 1 80 ARG H . . 2.700 2.580 2.504 2.754 0.054 11 0 "[ . 1 . 2]" 2
375 1 73 ILE MG 1 75 LYS H . . 5.500 3.249 2.487 4.386 . 0 0 "[ . 1 . 2]" 2
376 1 78 PRO HB2 1 79 GLY H . . 3.300 2.253 2.036 2.643 . 0 0 "[ . 1 . 2]" 2
377 1 78 PRO HB3 1 79 GLY H . . 3.300 3.205 3.125 3.365 0.065 11 0 "[ . 1 . 2]" 2
378 1 78 PRO HA 1 79 GLY H . . 2.700 2.637 2.464 2.737 0.037 18 0 "[ . 1 . 2]" 2
379 1 81 VAL MG1 1 85 ILE MD . . 4.300 2.412 2.039 2.665 . 0 0 "[ . 1 . 2]" 2
380 1 81 VAL MG1 1 82 VAL MG2 . . 3.700 2.006 1.925 2.134 . 0 0 "[ . 1 . 2]" 2
381 1 50 PHE QR 1 81 VAL MG2 . . 7.800 3.126 2.501 3.977 . 0 0 "[ . 1 . 2]" 2
382 1 50 PHE QR 1 81 VAL MG1 . . 7.800 2.724 2.038 3.310 . 0 0 "[ . 1 . 2]" 2
383 1 81 VAL H 1 81 VAL MG2 . . 3.800 3.168 3.081 3.228 . 0 0 "[ . 1 . 2]" 2
384 1 81 VAL H 1 81 VAL HB . . 2.700 2.114 1.952 2.620 . 0 0 "[ . 1 . 2]" 2
385 1 81 VAL HA 1 81 VAL MG2 . . 3.200 2.087 1.945 2.247 . 0 0 "[ . 1 . 2]" 2
386 1 81 VAL MG1 1 82 VAL H . . 3.200 2.259 2.014 2.368 . 0 0 "[ . 1 . 2]" 2
387 1 82 VAL MG1 1 83 GLU HA . . 5.500 3.930 3.724 4.110 . 0 0 "[ . 1 . 2]" 2
388 1 73 ILE MG 1 82 VAL MG2 . . 4.300 1.886 1.653 2.346 . 0 0 "[ . 1 . 2]" 2
389 1 73 ILE MD 1 82 VAL HA . . 3.200 2.691 2.523 2.775 . 0 0 "[ . 1 . 2]" 2
390 1 73 ILE HB 1 82 VAL MG2 . . 5.500 3.909 1.946 4.432 . 0 0 "[ . 1 . 2]" 2
391 1 82 VAL HA 1 85 ILE MD . . 5.500 2.885 2.091 3.676 . 0 0 "[ . 1 . 2]" 2
392 1 82 VAL H 1 82 VAL HB . . 2.700 2.566 2.435 2.651 . 0 0 "[ . 1 . 2]" 2
393 1 82 VAL H 1 82 VAL MG2 . . 3.800 1.995 1.874 2.202 . 0 0 "[ . 1 . 2]" 2
394 1 82 VAL HA 1 82 VAL MG1 . . 3.200 2.281 2.158 2.444 . 0 0 "[ . 1 . 2]" 2
395 1 82 VAL HA 1 82 VAL MG2 . . 3.200 2.425 2.319 2.487 . 0 0 "[ . 1 . 2]" 2
396 1 82 VAL HB 1 83 GLU H . . 2.700 2.735 2.702 2.767 0.067 15 0 "[ . 1 . 2]" 2
397 1 31 ALA MB 1 84 ILE HA . . 5.500 2.736 2.280 3.068 . 0 0 "[ . 1 . 2]" 2
398 1 31 ALA MB 1 84 ILE MG . . 4.300 1.870 1.724 2.083 . 0 0 "[ . 1 . 2]" 2
399 1 32 ALA MB 1 84 ILE MD . . 4.300 2.350 2.217 2.565 . 0 0 "[ . 1 . 2]" 2
400 1 84 ILE H 1 84 ILE MD . . 3.800 3.061 2.976 3.152 . 0 0 "[ . 1 . 2]" 2
401 1 84 ILE HA 1 84 ILE MG . . 3.200 2.332 2.253 2.451 . 0 0 "[ . 1 . 2]" 2
402 1 81 VAL HA 1 84 ILE MD . . 3.200 1.997 1.835 2.287 . 0 0 "[ . 1 . 2]" 2
403 1 32 ALA HA 1 84 ILE MD . . 5.500 3.238 2.854 3.542 . 0 0 "[ . 1 . 2]" 2
404 1 32 ALA MB 1 84 ILE MG . . 4.300 1.974 1.828 2.169 . 0 0 "[ . 1 . 2]" 2
405 1 28 PHE QR 1 85 ILE MD . . 6.100 2.373 1.827 3.207 . 0 0 "[ . 1 . 2]" 2
406 1 70 ALA HA 1 85 ILE MG . . 3.800 2.908 2.774 3.030 . 0 0 "[ . 1 . 2]" 2
407 1 70 ALA MB 1 85 ILE MG . . 3.700 2.206 1.864 2.448 . 0 0 "[ . 1 . 2]" 2
408 1 69 LEU MD1 1 85 ILE MD . . 6.000 3.606 2.612 3.907 . 0 0 "[ . 1 . 2]" 2
409 1 85 ILE MG 1 88 LEU MD1 . . 4.300 2.467 2.297 2.720 . 0 0 "[ . 1 . 2]" 2
410 1 85 ILE HA 1 88 LEU MD1 . . 3.800 2.245 1.967 2.578 . 0 0 "[ . 1 . 2]" 2
411 1 85 ILE H 1 85 ILE HB . . 3.300 2.514 2.350 2.839 . 0 0 "[ . 1 . 2]" 2
412 1 85 ILE H 1 85 ILE MD . . 5.500 3.664 3.386 4.005 . 0 0 "[ . 1 . 2]" 2
413 1 85 ILE HA 1 85 ILE HG12 . . 2.700 2.548 2.363 2.755 0.055 10 0 "[ . 1 . 2]" 2
414 1 35 LEU MD1 1 87 ILE MD . . 3.700 2.295 1.742 2.451 . 0 0 "[ . 1 . 2]" 2
415 1 83 GLU CB 1 87 ILE MD . . 6.000 4.567 4.146 4.831 . 0 0 "[ . 1 . 2]" 2
416 1 31 ALA MB 1 87 ILE MG . . 3.700 2.140 1.974 2.298 . 0 0 "[ . 1 . 2]" 2
417 1 31 ALA HA 1 87 ILE MG . . 5.500 2.787 2.265 3.376 . 0 0 "[ . 1 . 2]" 2
418 1 87 ILE H 1 87 ILE MD . . 5.500 3.270 3.105 3.536 . 0 0 "[ . 1 . 2]" 2
419 1 87 ILE H 1 87 ILE HB . . 3.300 2.195 2.144 2.306 . 0 0 "[ . 1 . 2]" 2
420 1 87 ILE HA 1 87 ILE HG12 . . 2.700 2.689 2.535 2.797 0.097 14 0 "[ . 1 . 2]" 2
421 1 87 ILE H 1 87 ILE HG13 . . 2.700 2.669 2.382 2.754 0.054 8 0 "[ . 1 . 2]" 2
422 1 87 ILE HA 1 87 ILE MG . . 3.200 2.567 2.450 2.634 . 0 0 "[ . 1 . 2]" 2
423 1 84 ILE HA 1 87 ILE MD . . 3.200 2.273 2.023 2.504 . 0 0 "[ . 1 . 2]" 2
424 1 31 ALA MB 1 88 LEU MD2 . . 3.700 1.877 1.693 2.226 . 0 0 "[ . 1 . 2]" 2
425 1 28 PHE H 1 88 LEU MD1 . . 5.500 4.011 3.570 4.459 . 0 0 "[ . 1 . 2]" 2
426 1 31 ALA H 1 88 LEU MD1 . . 5.500 4.420 4.343 4.497 . 0 0 "[ . 1 . 2]" 2
427 1 28 PHE QR 1 88 LEU MD1 . . 6.100 2.971 1.882 3.644 . 0 0 "[ . 1 . 2]" 2
428 1 28 PHE HA 1 88 LEU MD1 . . 3.800 2.389 2.028 2.954 . 0 0 "[ . 1 . 2]" 2
429 1 88 LEU H 1 88 LEU HG . . 2.700 2.011 1.937 2.116 . 0 0 "[ . 1 . 2]" 2
430 1 88 LEU H 1 88 LEU MD2 . . 3.800 3.046 2.820 3.139 . 0 0 "[ . 1 . 2]" 2
431 1 88 LEU HA 1 88 LEU MD2 . . 3.200 2.090 1.968 2.323 . 0 0 "[ . 1 . 2]" 2
432 1 88 LEU HB3 1 88 LEU MD1 . . 3.200 2.409 2.294 2.502 . 0 0 "[ . 1 . 2]" 2
433 1 85 ILE HA 1 88 LEU MD2 . . 5.000 3.886 3.603 4.189 . 0 0 "[ . 1 . 2]" 2
434 1 88 LEU HB2 1 89 VAL H . . 2.700 2.684 2.580 2.747 0.047 18 0 "[ . 1 . 2]" 2
435 1 87 ILE MG 1 88 LEU MD2 . . 6.000 2.663 2.277 3.131 . 0 0 "[ . 1 . 2]" 2
436 1 27 ASN HB2 1 88 LEU MD1 . . 5.500 4.392 4.293 4.533 . 0 0 "[ . 1 . 2]" 2
437 1 27 ASN HB3 1 88 LEU MD2 . . 5.500 3.970 3.600 4.336 . 0 0 "[ . 1 . 2]" 2
438 1 27 ASN HB2 1 88 LEU MD2 . . 5.500 4.330 4.188 4.468 . 0 0 "[ . 1 . 2]" 2
439 1 27 ASN HB3 1 88 LEU MD1 . . 5.500 3.347 2.917 3.669 . 0 0 "[ . 1 . 2]" 2
440 1 70 ALA MB 1 89 VAL MG2 . . 6.000 2.824 2.230 3.724 . 0 0 "[ . 1 . 2]" 2
441 1 89 VAL H 1 89 VAL HB . . 2.700 2.177 2.126 2.223 . 0 0 "[ . 1 . 2]" 2
442 1 89 VAL H 1 89 VAL MG2 . . 3.800 2.525 2.369 2.649 . 0 0 "[ . 1 . 2]" 2
443 1 89 VAL HA 1 89 VAL MG1 . . 3.200 2.583 2.542 2.628 . 0 0 "[ . 1 . 2]" 2
444 1 89 VAL HA 1 89 VAL MG2 . . 3.200 2.190 2.089 2.323 . 0 0 "[ . 1 . 2]" 2
445 1 89 VAL HB 1 90 LYS H . . 2.700 2.628 2.545 2.693 . 0 0 "[ . 1 . 2]" 2
446 1 89 VAL MG1 1 90 LYS H . . 3.800 2.986 2.804 3.075 . 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 11
_Distance_constraint_stats_list.Viol_count 129
_Distance_constraint_stats_list.Viol_total 1801.323
_Distance_constraint_stats_list.Viol_max 2.908
_Distance_constraint_stats_list.Viol_rms 0.5908
_Distance_constraint_stats_list.Viol_average_all_restraints 0.4094
_Distance_constraint_stats_list.Viol_average_violations_only 0.6982
_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 21 SER 18.328 2.598 7 9 "[ . +* *- * * * **]"
1 22 THR 12.915 2.908 8 7 "[ . + * - * ***2]"
1 23 HIS 11.536 1.770 8 8 "[ . *+ 1* * * -* *]"
1 24 HIS 16.557 1.080 16 20 [**-************+****]
1 25 TRP 18.328 2.598 7 9 "[ . +* *- * * * **]"
1 26 LEU 14.224 2.908 8 7 "[ . + * * * *-*2]"
1 27 ASN 25.832 1.770 8 20 [**-****+************]
1 28 PHE 17.901 1.080 16 20 [**-************+****]
1 29 LEU 4.506 0.760 18 1 "[ . 1 . + 2]"
1 30 GLN 3.182 0.681 18 1 "[ . 1 . + 2]"
1 31 ALA 21.698 1.185 16 18 "[***********-***+ **]"
1 32 ALA 1.344 0.282 15 0 "[ . 1 . 2]"
1 33 TYR 4.506 0.760 18 1 "[ . 1 . + 2]"
1 34 ARG 1.873 0.387 2 0 "[ . 1 . 2]"
1 35 LEU 7.402 0.963 2 7 "[ +* * *1 - * *]"
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 21 SER O 1 25 TRP H . . 2.200 3.051 1.891 4.798 2.598 7 9 "[ . +* *- * * * **]" 3
2 1 22 THR O 1 26 LEU H . . 2.200 2.398 1.485 5.108 2.908 8 7 "[ . + * - * ***2]" 3
3 1 23 HIS O 1 27 ASN H . . 2.200 2.740 2.044 3.970 1.770 8 8 "[ . *+ 1* * * -* *]" 3
4 1 24 HIS O 1 28 PHE H . . 2.200 3.028 2.951 3.280 1.080 16 20 [**-************+****] 3
5 1 25 TRP O 1 29 LEU H . . 2.200 1.799 1.629 1.947 . 0 0 "[ . 1 . 2]" 3
6 1 26 LEU O 1 30 GLN H . . 2.200 2.057 1.562 2.881 0.681 18 1 "[ . 1 . + 2]" 3
7 1 27 ASN O 1 31 ALA H . . 2.200 2.915 2.601 3.385 1.185 16 17 "[**-***********.+ **]" 3
8 1 28 PHE O 1 32 ALA H . . 2.200 2.155 1.643 2.482 0.282 15 0 "[ . 1 . 2]" 3
9 1 29 LEU O 1 33 TYR H . . 2.200 2.372 1.868 2.960 0.760 18 1 "[ . 1 . + 2]" 3
10 1 30 GLN O 1 34 ARG H . . 2.200 2.259 1.954 2.587 0.387 2 0 "[ . 1 . 2]" 3
11 1 31 ALA O 1 35 LEU H . . 2.200 2.563 2.082 3.163 0.963 2 7 "[ +* * *1 - * *]" 3
stop_
save_
save_distance_constraint_statistics_4
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 4
_Distance_constraint_stats_list.Constraint_count 12
_Distance_constraint_stats_list.Viol_count 149
_Distance_constraint_stats_list.Viol_total 3494.248
_Distance_constraint_stats_list.Viol_max 5.122
_Distance_constraint_stats_list.Viol_rms 1.0941
_Distance_constraint_stats_list.Viol_average_all_restraints 0.7280
_Distance_constraint_stats_list.Viol_average_violations_only 1.1726
_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 42 PHE 67.335 5.122 7 19 "[*-****+* ***********]"
1 43 ASP 30.490 3.588 19 20 [****************-*+*]
1 44 PHE 0.305 0.191 7 0 "[ . 1 . 2]"
1 45 GLN 2.723 0.533 2 1 "[ + . 1 . 2]"
1 46 GLN 83.467 5.122 7 20 [***-**+*************]
1 47 LEU 32.212 3.588 19 20 [****************-*+*]
1 48 ARG 1.422 0.606 19 1 "[ . 1 . +2]"
1 49 ARG 10.128 1.679 19 6 "[ - *. 1 * * +*]"
1 50 PHE 16.655 1.400 17 16 "[** -* * ** *****+***]"
1 51 LEU 1.723 0.443 13 0 "[ . 1 . 2]"
1 52 LYS 18.330 1.076 8 20 [*******+**-*********]
1 53 LEU 37.153 1.679 19 20 [***-**************+*]
1 54 ALA 0.523 0.128 13 0 "[ . 1 . 2]"
1 55 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 56 LYS 17.213 1.076 8 20 [*******+**-*********]
1 57 THR 29.748 1.605 13 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 42 PHE O 1 46 GLN H . . 2.200 5.567 2.337 7.322 5.122 7 19 "[*-****+* ***********]" 4
2 1 43 ASP O 1 47 LEU H . . 2.200 3.724 2.727 5.788 3.588 19 20 [****************-*+*] 4
3 1 44 PHE O 1 48 ARG H . . 2.200 1.830 1.595 2.391 0.191 7 0 "[ . 1 . 2]" 4
4 1 45 GLN O 1 49 ARG H . . 2.200 2.307 2.054 2.733 0.533 2 1 "[ + . 1 . 2]" 4
5 1 46 GLN O 1 50 PHE H . . 2.200 3.007 2.419 3.600 1.400 17 16 "[** -* * ** *****+***]" 4
6 1 47 LEU O 1 51 LEU H . . 2.200 2.087 1.770 2.643 0.443 13 0 "[ . 1 . 2]" 4
7 1 48 ARG O 1 52 LYS H . . 2.200 2.093 1.671 2.806 0.606 19 1 "[ . 1 . +2]" 4
8 1 49 ARG O 1 53 LEU H . . 2.200 2.519 1.916 3.879 1.679 19 5 "[ -. 1 * * +*]" 4
9 1 50 PHE O 1 54 ALA H . . 2.200 2.167 1.953 2.328 0.128 13 0 "[ . 1 . 2]" 4
10 1 51 LEU O 1 55 LEU H . . 2.200 2.037 1.868 2.169 . 0 0 "[ . 1 . 2]" 4
11 1 52 LYS O 1 56 LYS H . . 2.200 3.061 2.773 3.276 1.076 8 20 [*******+**-*********] 4
12 1 53 LEU O 1 57 THR H . . 2.200 3.687 3.464 3.805 1.605 13 20 [***-********+*******] 4
stop_
save_
Contact the webmaster for help, if required. Monday, June 24, 2024 11:28:29 AM GMT (wattos1)