NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
618720 |
5t56   |
30165 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5t56
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 268
_Distance_constraint_stats_list.Viol_count 2261
_Distance_constraint_stats_list.Viol_total 223397.219
_Distance_constraint_stats_list.Viol_max 14.477
_Distance_constraint_stats_list.Viol_rms 3.5705
_Distance_constraint_stats_list.Viol_average_all_restraints 2.0839
_Distance_constraint_stats_list.Viol_average_violations_only 4.9402
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 155.707 9.226 10 20 [*********+***-******]
1 2 GLY 203.279 12.311 16 20 [***************+-***]
1 3 ALA 427.772 8.817 8 20 [*******+*-**********]
1 4 GLY 901.544 10.221 8 20 [**-****+************]
1 5 HIS 17.457 1.599 5 13 "[* *+ ** *** **- * *]"
1 6 VAL 2000.097 14.477 14 20 [*************+***-**]
1 7 PRO 1469.076 13.763 8 20 [*******+*********-**]
1 8 GLU 1471.077 13.146 20 20 [***********-*******+]
1 9 TYR 517.874 11.713 5 20 [****+********-******]
1 10 PHE 496.391 11.716 17 20 [****************+***]
1 11 VAL 65.304 3.803 8 20 [***-***+************]
1 12 ARG 49.801 2.620 12 20 [***********+*-******]
2 1 CYS 341.680 5.700 18 20 [*****************+*-]
2 2 GLY 396.198 5.637 2 20 [*+*****************-]
2 3 THR 0.000 0.000 . 0 "[ . 1 . 2]"
2 5 ILE 186.487 5.160 11 20 [****-*****+*********]
2 6 SER 499.026 10.917 5 20 [****+***********-***]
2 7 PHE 186.218 4.151 2 20 [*+*****-************]
2 8 TYR 1325.234 10.429 14 20 [****-********+******]
2 9 CYS 17.776 1.402 7 13 "[** *- +****** ** 2]"
3 3 ALA 1.707 0.738 2 2 "[-+ . 1 . 2]"
3 4 GLY 156.035 6.158 18 20 [******-**********+**]
3 5 HIS 103.969 8.373 17 20 [**-*************+***]
3 6 VAL 187.233 11.716 17 20 [******-*********+***]
3 8 GLU 812.043 11.713 5 20 [****+**-************]
3 9 TYR 3888.103 14.044 14 20 [*************+*****-]
3 10 PHE 2921.831 14.477 14 20 [*****-*******+******]
4 1 CYS 0.821 0.157 19 0 "[ . 1 . 2]"
4 2 GLY 264.774 8.393 8 20 [*******+*********-**]
4 3 THR 397.164 10.004 1 20 [+*************-*****]
4 4 PRO 821.996 10.429 14 20 [****-********+******]
4 5 ILE 421.684 5.741 15 20 [****-*********+*****]
4 6 SER 175.987 4.151 2 20 [*+***************-**]
4 7 PHE 820.461 7.907 5 20 [***-+***************]
4 8 TYR 532.499 10.917 5 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 1 GLY QA 1 2 GLY H . . 4.300 2.747 2.167 3.072 . 0 0 "[ . 1 . 2]" 1
2 1 1 GLY QA 1 2 GLY HA3 . . 5.430 4.240 3.967 4.632 . 0 0 "[ . 1 . 2]" 1
3 1 1 GLY QA 3 8 GLU QB . . 5.500 13.285 11.148 14.726 9.226 10 20 [*********+***-******] 1
4 1 2 GLY H 1 2 GLY HA3 . . 3.090 2.630 2.289 2.999 . 0 0 "[ . 1 . 2]" 1
5 1 2 GLY H 1 3 ALA H . . 4.670 4.184 3.412 4.535 . 0 0 "[ . 1 . 2]" 1
6 1 2 GLY H 3 9 TYR H . . 3.970 14.067 11.945 16.281 12.311 16 20 [***************+-***] 1
7 1 2 GLY HA2 1 3 ALA H . . 3.300 2.832 2.443 3.400 0.100 18 0 "[ . 1 . 2]" 1
8 1 2 GLY HA2 1 3 ALA MB . . 4.290 3.920 3.526 4.378 0.088 15 0 "[ . 1 . 2]" 1
9 1 2 GLY HA3 1 3 ALA H . . 2.620 2.317 2.098 2.590 . 0 0 "[ . 1 . 2]" 1
10 1 2 GLY HA3 1 3 ALA MB . . 4.200 4.168 3.776 4.449 0.249 13 0 "[ . 1 . 2]" 1
11 1 3 ALA H 1 3 ALA HA . . 3.130 2.951 2.886 2.994 . 0 0 "[ . 1 . 2]" 1
12 1 3 ALA H 1 3 ALA MB . . 2.660 2.476 2.124 2.737 0.077 7 0 "[ . 1 . 2]" 1
13 1 3 ALA H 1 4 GLY H . . 4.520 3.892 2.449 4.653 0.133 15 0 "[ . 1 . 2]" 1
14 1 3 ALA H 1 4 GLY QA . . 5.270 4.317 3.914 5.005 . 0 0 "[ . 1 . 2]" 1
15 1 3 ALA H 3 9 TYR QD . . 5.500 11.112 9.194 12.387 6.887 14 20 [*****-*******+******] 1
16 1 3 ALA HA 1 4 GLY H . . 2.640 2.404 2.106 3.137 0.497 19 0 "[ . 1 . 2]" 1
17 1 3 ALA HA 3 9 TYR H . . 4.730 10.833 9.658 13.061 8.331 8 20 [*******+*********-**] 1
18 1 3 ALA HA 3 9 TYR QD . . 2.910 9.984 7.840 11.727 8.817 8 20 [*****-*+************] 1
19 1 3 ALA MB 1 4 GLY H . . 2.970 3.240 2.249 3.737 0.767 9 7 "[ -*.* +1** . *2]" 1
20 1 3 ALA MB 1 4 GLY QA . . 4.740 3.947 3.375 4.207 . 0 0 "[ . 1 . 2]" 1
21 1 3 ALA MB 2 9 CYS HA . . 5.310 5.587 4.663 6.712 1.402 7 8 "[ *. +**-*** . 2]" 1
22 1 3 ALA MB 3 9 TYR QB . . 4.670 6.370 5.221 7.565 2.895 1 20 [+****-**************] 1
23 1 4 GLY H 1 6 VAL H . . 4.540 5.015 4.285 6.173 1.633 11 7 "[**- . *1+ ** 2]" 1
24 1 4 GLY H 3 9 TYR H . . 5.020 12.301 9.963 14.127 9.107 8 20 [*******+*-**********] 1
25 1 4 GLY H 3 9 TYR QB . . 3.720 10.109 8.202 11.323 7.603 4 20 [***+*****-**********] 1
26 1 4 GLY H 3 9 TYR QD . . 3.370 11.695 10.148 13.107 9.737 8 20 [*******+*-**********] 1
27 1 4 GLY H 3 9 TYR QE . . 5.040 13.591 11.825 15.261 10.221 8 20 [*****-*+************] 1
28 1 4 GLY H 3 10 PHE H . . 5.120 12.159 10.611 14.050 8.930 19 20 [*********-********+*] 1
29 1 4 GLY QA 1 5 HIS HA . . 4.920 3.873 3.687 4.057 . 0 0 "[ . 1 . 2]" 1
30 1 4 GLY QA 1 5 HIS HD2 . . 5.060 5.541 3.310 6.659 1.599 5 12 "[- *+ ** *** ** * *]" 1
31 1 4 GLY QA 1 6 VAL H . . 4.580 3.849 3.249 4.806 0.226 11 0 "[ . 1 . 2]" 1
32 1 4 GLY QA 3 9 TYR QB . . 4.600 10.453 7.525 11.657 7.057 14 20 [*********-***+******] 1
33 1 4 GLY QA 4 1 CYS QB . . 4.970 3.185 1.992 4.924 . 0 0 "[ . 1 . 2]" 1
34 1 5 HIS HA 1 5 HIS HD2 . . 4.570 4.430 4.029 4.811 0.241 14 0 "[ . 1 . 2]" 1
35 1 5 HIS HA 1 6 VAL H . . 3.850 3.354 3.030 3.595 . 0 0 "[ . 1 . 2]" 1
36 1 5 HIS HA 1 6 VAL QG . . 5.270 4.165 3.980 4.302 . 0 0 "[ . 1 . 2]" 1
37 1 5 HIS HB2 1 5 HIS HD2 . . 3.420 2.910 2.450 3.927 0.507 16 1 "[ . 1 .+ 2]" 1
38 1 5 HIS HB2 1 6 VAL H . . 4.440 4.165 2.865 4.532 0.092 19 0 "[ . 1 . 2]" 1
39 1 5 HIS HB2 1 6 VAL QG . . 3.890 3.654 2.945 4.124 0.234 1 0 "[ . 1 . 2]" 1
40 1 5 HIS HB3 1 5 HIS HD2 . . 3.980 3.719 3.103 3.971 . 0 0 "[ . 1 . 2]" 1
41 1 5 HIS HB3 1 6 VAL H . . 4.680 4.354 3.614 4.602 . 0 0 "[ . 1 . 2]" 1
42 1 5 HIS HB3 1 6 VAL QG . . 4.840 4.461 4.150 4.847 0.007 17 0 "[ . 1 . 2]" 1
43 1 5 HIS HD2 1 6 VAL QG . . 3.510 2.457 1.872 3.529 0.019 5 0 "[ . 1 . 2]" 1
44 1 6 VAL H 1 6 VAL HB . . 3.860 3.783 2.987 3.942 0.082 10 0 "[ . 1 . 2]" 1
45 1 6 VAL H 1 6 VAL QG . . 3.510 2.366 2.055 2.809 . 0 0 "[ . 1 . 2]" 1
46 1 6 VAL H 1 7 PRO QD . . 5.500 4.342 4.156 4.497 . 0 0 "[ . 1 . 2]" 1
47 1 6 VAL H 3 9 TYR HA . . 5.500 17.168 15.565 19.544 14.044 14 20 [*********-***+******] 1
48 1 6 VAL H 3 9 TYR QB . . 4.470 13.943 12.439 15.894 11.424 14 20 [*********-***+******] 1
49 1 6 VAL H 3 9 TYR QD . . 3.990 15.569 13.630 17.430 13.440 14 20 [*****-*******+******] 1
50 1 6 VAL H 3 10 PHE QD . . 5.090 13.286 12.007 15.704 10.614 14 20 [***********-*+******] 1
51 1 6 VAL HB 1 7 PRO QD . . 3.450 2.437 2.135 3.990 0.540 18 1 "[ . 1 . + 2]" 1
52 1 6 VAL HB 3 10 PHE QD . . 3.910 16.147 14.832 18.387 14.477 14 20 [***********-*+******] 1
53 1 6 VAL HB 3 10 PHE QE . . 3.740 15.741 13.731 18.062 14.322 14 20 [***********-*+******] 1
54 1 6 VAL MG1 1 6 VAL MG2 . . 2.400 2.068 1.997 2.145 . 0 0 "[ . 1 . 2]" 1
55 1 6 VAL QG 1 7 PRO QB . . 5.500 4.803 4.188 4.973 . 0 0 "[ . 1 . 2]" 1
56 1 6 VAL QG 1 7 PRO QD . . 3.460 2.791 2.080 3.007 . 0 0 "[ . 1 . 2]" 1
57 1 6 VAL QG 1 7 PRO QG . . 4.170 4.158 3.191 4.436 0.266 7 0 "[ . 1 . 2]" 1
58 1 6 VAL QG 3 10 PHE H . . 5.010 14.520 13.504 16.177 11.167 14 20 [*********-***+******] 1
59 1 6 VAL QG 3 10 PHE QB . . 4.840 12.706 11.766 14.342 9.502 14 20 [**********-**+******] 1
60 1 6 VAL QG 3 10 PHE QD . . 3.090 11.865 10.867 13.554 10.464 14 20 [***********-*+******] 1
61 1 6 VAL QG 3 10 PHE QE . . 3.450 11.478 9.959 13.329 9.879 14 20 [***********-*+******] 1
62 1 7 PRO HA 1 7 PRO QD . . 3.640 3.281 3.136 3.395 . 0 0 "[ . 1 . 2]" 1
63 1 7 PRO HA 3 9 TYR HA . . 3.510 16.080 14.594 17.273 13.763 8 20 [*******+*********-**] 1
64 1 7 PRO HA 3 9 TYR QB . . 5.500 12.699 11.148 14.211 8.711 8 20 [*******+*********-**] 1
65 1 7 PRO HA 3 9 TYR QD . . 2.690 14.092 12.408 15.821 13.131 8 20 [*****-*+************] 1
66 1 7 PRO HA 3 10 PHE H . . 4.660 15.834 14.601 17.275 12.615 14 20 [*************+***-**] 1
67 1 7 PRO QB 1 10 PHE QD . . 3.990 3.382 2.257 4.982 0.992 16 2 "[ . 1 .+- 2]" 1
68 1 7 PRO QB 1 10 PHE QE . . 3.530 4.602 2.605 6.400 2.870 17 15 "[ *****- *****.*+ **]" 1
69 1 7 PRO QD 3 9 TYR QD . . 4.310 14.960 13.537 16.519 12.209 8 20 [*******+*********-**] 1
70 1 7 PRO QD 3 10 PHE QD . . 5.500 13.374 12.456 15.441 9.941 14 20 [**********-**+******] 1
71 1 7 PRO QG 1 10 PHE QB . . 5.500 4.150 2.953 6.138 0.638 18 1 "[ . 1 . + 2]" 1
72 1 7 PRO QG 1 10 PHE QD . . 3.800 3.544 2.316 5.761 1.961 16 4 "[ . 1 ** .+ - 2]" 1
73 1 7 PRO QG 1 10 PHE QE . . 3.590 4.121 2.416 6.228 2.638 16 8 "[ *-. 1 ***.+* *2]" 1
74 1 7 PRO QG 3 9 TYR QD . . 4.890 15.075 13.730 16.726 11.836 8 20 [*******+*********-**] 1
75 1 8 GLU QB 3 9 TYR HA . . 4.620 14.877 13.489 15.698 11.078 19 20 [****************-*+*] 1
76 1 8 GLU QB 3 10 PHE QB . . 4.490 13.848 12.187 14.846 10.356 19 20 [***********-******+*] 1
77 1 8 GLU QB 3 10 PHE QD . . 3.920 13.439 11.440 14.768 10.848 20 20 [***********-*******+] 1
78 1 8 GLU QG 3 9 TYR HA . . 5.000 16.465 15.024 17.651 12.651 19 20 [****************-*+*] 1
79 1 8 GLU QG 3 10 PHE QB . . 5.060 15.447 13.859 16.719 11.659 19 20 [***********-******+*] 1
80 1 8 GLU QG 3 10 PHE QD . . 3.480 15.123 13.143 16.626 13.146 20 20 [***********-*******+] 1
81 1 8 GLU QG 3 10 PHE QE . . 4.640 15.566 13.102 17.610 12.970 20 20 [***********-*******+] 1
82 1 9 TYR HA 1 9 TYR QD . . 2.890 2.357 2.102 3.007 0.117 17 0 "[ . 1 . 2]" 1
83 1 9 TYR HA 1 9 TYR QE . . 4.420 4.500 4.314 4.696 0.276 10 0 "[ . 1 . 2]" 1
84 1 9 TYR HA 1 10 PHE H . . 3.090 2.161 1.944 2.390 . 0 0 "[ . 1 . 2]" 1
85 1 9 TYR HB2 1 9 TYR QD . . 2.730 2.401 2.271 2.646 . 0 0 "[ . 1 . 2]" 1
86 1 9 TYR HB2 1 9 TYR QE . . 4.500 4.427 4.337 4.526 0.026 13 0 "[ . 1 . 2]" 1
87 1 9 TYR HB3 1 9 TYR QD . . 2.850 2.647 2.400 2.804 . 0 0 "[ . 1 . 2]" 1
88 1 9 TYR HB3 1 9 TYR QE . . 4.500 4.480 4.406 4.569 0.069 1 0 "[ . 1 . 2]" 1
89 1 9 TYR QD 1 10 PHE H . . 4.630 4.026 3.262 4.624 . 0 0 "[ . 1 . 2]" 1
90 1 9 TYR QD 3 8 GLU HA . . 5.220 15.325 13.497 16.933 11.713 5 20 [****+******-********] 1
91 1 9 TYR QD 3 8 GLU QB . . 4.860 11.780 10.001 13.181 8.321 5 20 [****+********-******] 1
92 1 9 TYR QE 3 8 GLU QB . . 4.310 13.059 10.968 14.577 10.267 19 20 [***********-******+*] 1
93 1 10 PHE H 1 10 PHE HA . . 3.110 2.888 2.804 2.969 . 0 0 "[ . 1 . 2]" 1
94 1 10 PHE H 1 10 PHE QB . . 3.130 2.224 1.963 2.671 . 0 0 "[ . 1 . 2]" 1
95 1 10 PHE H 1 10 PHE QD . . 4.090 3.969 2.030 4.528 0.438 12 0 "[ . 1 . 2]" 1
96 1 10 PHE HA 1 10 PHE QD . . 3.000 2.678 2.139 3.104 0.104 7 0 "[ . 1 . 2]" 1
97 1 10 PHE HA 1 10 PHE QE . . 4.860 4.512 4.224 4.743 . 0 0 "[ . 1 . 2]" 1
98 1 10 PHE HA 1 11 VAL H . . 3.430 3.089 2.435 3.593 0.163 6 0 "[ . 1 . 2]" 1
99 1 10 PHE QB 1 10 PHE QD . . 2.830 2.176 2.138 2.249 . 0 0 "[ . 1 . 2]" 1
100 1 10 PHE QB 1 10 PHE QE . . 4.410 3.954 3.927 3.989 . 0 0 "[ . 1 . 2]" 1
101 1 10 PHE QB 1 11 VAL H . . 3.120 2.769 2.101 3.047 . 0 0 "[ . 1 . 2]" 1
102 1 10 PHE QB 1 11 VAL QG . . 4.000 3.333 2.325 4.167 0.167 11 0 "[ . 1 . 2]" 1
103 1 10 PHE QD 1 11 VAL H . . 4.350 3.311 2.325 4.634 0.284 9 0 "[ . 1 . 2]" 1
104 1 10 PHE QD 1 11 VAL HA . . 5.500 4.767 3.861 6.174 0.674 18 1 "[ . 1 . + 2]" 1
105 1 10 PHE QD 1 11 VAL QG . . 3.340 2.958 2.021 4.175 0.835 18 2 "[ . -1 . + 2]" 1
106 1 10 PHE QD 3 4 GLY QA . . 5.500 9.453 8.249 11.175 5.675 1 20 [+*******-***********] 1
107 1 10 PHE QD 3 6 VAL HA . . 4.520 13.882 12.914 16.236 11.716 17 20 [******-*********+***] 1
108 1 10 PHE QE 3 4 GLY QA . . 5.500 9.265 7.760 11.658 6.158 18 20 [******-**********+**] 1
109 1 10 PHE QE 3 5 HIS HA . . 5.200 10.330 9.025 13.573 8.373 17 20 [**-*************+***] 1
110 1 11 VAL H 1 11 VAL HB . . 3.640 2.721 2.286 3.248 . 0 0 "[ . 1 . 2]" 1
111 1 11 VAL H 1 11 VAL QG . . 2.910 2.344 1.769 2.831 . 0 0 "[ . 1 . 2]" 1
112 1 11 VAL HA 1 11 VAL HB . . 3.020 2.627 2.289 3.044 0.024 9 0 "[ . 1 . 2]" 1
113 1 11 VAL HA 1 11 VAL QG . . 2.520 2.200 2.058 2.397 . 0 0 "[ . 1 . 2]" 1
114 1 11 VAL HA 1 12 ARG H . . 2.510 2.233 1.944 2.607 0.097 5 0 "[ . 1 . 2]" 1
115 1 11 VAL HA 1 12 ARG QB . . 4.990 4.385 4.067 4.688 . 0 0 "[ . 1 . 2]" 1
116 1 11 VAL HA 1 12 ARG QD . . 4.770 4.991 3.967 6.134 1.364 5 8 "[ +* * 1 -**** 2]" 1
117 1 11 VAL HA 1 12 ARG QG . . 4.520 4.022 3.543 5.116 0.596 2 1 "[ + . 1 . 2]" 1
118 1 11 VAL HA 2 1 CYS QB . . 5.310 7.706 5.894 9.113 3.803 8 20 [*******+***-********] 1
119 1 11 VAL HB 1 12 ARG H . . 4.030 3.999 3.258 4.385 0.355 9 0 "[ . 1 . 2]" 1
120 1 11 VAL QG 1 12 ARG H . . 2.750 2.297 1.792 3.298 0.548 4 1 "[ +. 1 . 2]" 1
121 1 11 VAL QG 1 12 ARG HA . . 3.860 3.705 2.812 4.220 0.360 4 0 "[ . 1 . 2]" 1
122 1 11 VAL QG 1 12 ARG QG . . 4.420 3.518 2.412 4.550 0.130 4 0 "[ . 1 . 2]" 1
123 1 12 ARG H 1 12 ARG QB . . 2.950 2.801 2.275 3.290 0.340 10 0 "[ . 1 . 2]" 1
124 1 12 ARG H 1 12 ARG QD . . 4.750 3.305 2.356 4.383 . 0 0 "[ . 1 . 2]" 1
125 1 12 ARG H 1 12 ARG HE . . 4.970 4.499 2.101 6.082 1.112 12 3 "[ . 1 + -* 2]" 1
126 1 12 ARG H 1 12 ARG QG . . 3.110 2.411 2.004 3.481 0.371 2 0 "[ . 1 . 2]" 1
127 1 12 ARG HA 1 12 ARG QB . . 2.610 2.123 2.054 2.329 . 0 0 "[ . 1 . 2]" 1
128 1 12 ARG HA 1 12 ARG QD . . 4.520 3.940 3.145 4.499 . 0 0 "[ . 1 . 2]" 1
129 1 12 ARG HA 1 12 ARG HE . . 2.850 4.322 1.909 5.470 2.620 12 19 "[******* ***+****-***]" 1
130 1 12 ARG QB 1 12 ARG QD . . 3.220 2.738 2.155 2.997 . 0 0 "[ . 1 . 2]" 1
131 1 12 ARG QB 1 12 ARG HE . . 2.860 2.552 2.057 3.176 0.316 8 0 "[ . 1 . 2]" 1
132 1 12 ARG QB 1 12 ARG QG . . 2.400 2.006 1.940 2.119 . 0 0 "[ . 1 . 2]" 1
133 1 12 ARG HE 1 12 ARG QG . . 3.800 2.820 2.230 3.241 . 0 0 "[ . 1 . 2]" 1
134 2 1 CYS H1 2 1 CYS HA . . 3.130 2.406 2.263 2.570 . 0 0 "[ . 1 . 2]" 1
135 2 1 CYS H1 2 1 CYS QB . . 2.660 3.413 3.215 3.520 0.860 9 20 [****-***+***********] 1
136 2 1 CYS H1 2 2 GLY H . . 4.520 3.637 2.871 4.440 . 0 0 "[ . 1 . 2]" 1
137 2 1 CYS H1 2 2 GLY QA . . 5.270 4.278 3.779 4.808 . 0 0 "[ . 1 . 2]" 1
138 2 1 CYS H1 4 7 PHE QD . . 5.500 9.111 6.600 10.386 4.886 1 20 [+**************-****] 1
139 2 1 CYS HA 2 2 GLY H . . 2.640 2.274 2.048 3.000 0.360 5 0 "[ . 1 . 2]" 1
140 2 1 CYS HA 4 7 PHE H . . 4.730 9.135 7.536 10.317 5.587 8 20 [*******+*******-****] 1
141 2 1 CYS HA 4 7 PHE QD . . 2.910 7.433 5.394 8.610 5.700 18 20 [***************-*+**] 1
142 2 1 CYS QB 2 2 GLY H . . 2.970 3.130 1.940 3.695 0.725 14 5 "[ * . * +. * -]" 1
143 2 1 CYS QB 2 2 GLY QA . . 4.740 3.919 3.641 4.182 . 0 0 "[ . 1 . 2]" 1
144 2 1 CYS QB 4 7 PHE QB . . 4.670 5.746 4.946 7.386 2.716 20 14 "[** -** * 1 ****** *+]" 1
145 2 2 GLY H 4 7 PHE H . . 5.020 8.960 7.253 10.657 5.637 2 20 [*+*************-****] 1
146 2 2 GLY H 4 7 PHE QB . . 3.720 6.341 4.968 7.385 3.665 1 20 [+*********-*********] 1
147 2 2 GLY H 4 7 PHE QD . . 3.370 7.058 4.790 8.353 4.983 1 20 [+**************-****] 1
148 2 2 GLY H 4 7 PHE QE . . 5.040 8.114 5.522 9.154 4.114 5 19 "[**-*+********** ****]" 1
149 2 2 GLY H 4 8 TYR H . . 5.120 8.790 7.062 9.965 4.845 12 20 [**********-+********] 1
150 2 2 GLY QA 2 3 THR HA . . 4.920 4.101 3.928 4.277 . 0 0 "[ . 1 . 2]" 1
151 2 2 GLY QA 3 3 ALA MB . . 4.970 3.704 2.637 5.708 0.738 2 2 "[-+ . 1 . 2]" 1
152 2 2 GLY QA 4 7 PHE QB . . 4.600 7.026 6.023 7.971 3.371 12 20 [**********-+********] 1
153 2 5 ILE HA 4 7 PHE HA . . 3.510 7.298 6.309 8.158 4.648 11 20 [**********+-********] 1
154 2 5 ILE HA 4 7 PHE QB . . 5.500 5.589 4.530 6.489 0.989 11 3 "[ - *+ . 2]" 1
155 2 5 ILE HA 4 7 PHE QD . . 2.690 3.671 2.351 4.476 1.786 11 17 "[********-*+ **.* ***]" 1
156 2 5 ILE HA 4 8 TYR H . . 4.660 8.941 7.873 9.820 5.160 11 20 [**********+-********] 1
157 2 6 SER QB 4 7 PHE HA . . 4.620 11.079 9.432 12.527 7.907 5 20 [****+***********-***] 1
158 2 6 SER QB 4 8 TYR QB . . 4.490 13.507 12.070 14.628 10.138 11 20 [**********+*****-***] 1
159 2 6 SER QB 4 8 TYR QD . . 3.920 13.395 11.595 14.837 10.917 5 20 [****+***********-***] 1
160 2 7 PHE HA 2 7 PHE QD . . 2.890 3.078 2.846 3.336 0.446 13 0 "[ . 1 . 2]" 1
161 2 7 PHE HA 2 7 PHE QE . . 4.420 4.768 4.553 4.956 0.536 13 4 "[* . - 1 +*. 2]" 1
162 2 7 PHE HA 2 8 TYR H . . 3.090 2.502 2.317 2.597 . 0 0 "[ . 1 . 2]" 1
163 2 7 PHE HB2 2 7 PHE QD . . 2.730 2.469 2.331 2.729 . 0 0 "[ . 1 . 2]" 1
164 2 7 PHE HB2 2 7 PHE QE . . 4.500 4.457 4.357 4.560 0.060 7 0 "[ . 1 . 2]" 1
165 2 7 PHE HB3 2 7 PHE QD . . 2.850 2.389 2.248 2.513 . 0 0 "[ . 1 . 2]" 1
166 2 7 PHE HB3 2 7 PHE QE . . 4.500 4.433 4.315 4.535 0.035 16 0 "[ . 1 . 2]" 1
167 2 7 PHE QD 2 8 TYR H . . 4.630 3.794 3.491 3.962 . 0 0 "[ . 1 . 2]" 1
168 2 7 PHE QD 4 6 SER HA . . 5.220 7.515 5.676 8.695 3.475 9 18 "[********+** **** -**]" 1
169 2 7 PHE QD 4 6 SER QB . . 4.860 8.241 6.437 9.011 4.151 2 20 [*+*********-********] 1
170 2 7 PHE QE 4 6 SER QB . . 4.310 7.400 6.216 8.360 4.050 4 20 [***+*****-**********] 1
171 2 8 TYR H 2 8 TYR HA . . 3.110 2.944 2.852 3.012 . 0 0 "[ . 1 . 2]" 1
172 2 8 TYR H 2 8 TYR QB . . 3.130 2.369 2.100 2.603 . 0 0 "[ . 1 . 2]" 1
173 2 8 TYR H 2 8 TYR QD . . 4.090 2.772 2.224 3.367 . 0 0 "[ . 1 . 2]" 1
174 2 8 TYR HA 2 8 TYR QD . . 3.000 2.771 2.208 3.271 0.271 13 0 "[ . 1 . 2]" 1
175 2 8 TYR HA 2 8 TYR QE . . 4.860 4.629 4.359 4.960 0.100 1 0 "[ . 1 . 2]" 1
176 2 8 TYR HA 2 9 CYS H . . 3.430 2.712 2.053 3.604 0.174 10 0 "[ . 1 . 2]" 1
177 2 8 TYR QB 2 8 TYR QD . . 2.830 2.160 2.101 2.265 . 0 0 "[ . 1 . 2]" 1
178 2 8 TYR QB 2 8 TYR QE . . 4.410 3.954 3.919 4.001 . 0 0 "[ . 1 . 2]" 1
179 2 8 TYR QB 2 9 CYS H . . 3.120 2.454 1.733 3.273 0.153 7 0 "[ . 1 . 2]" 1
180 2 8 TYR QD 2 9 CYS H . . 4.350 3.998 3.356 4.855 0.505 7 1 "[ . + 1 . 2]" 1
181 2 8 TYR QD 2 9 CYS HA . . 5.500 5.824 4.594 6.343 0.843 15 8 "[** - * *1* +* 2]" 1
182 2 8 TYR QD 4 2 GLY QA . . 5.500 11.195 10.120 12.040 6.540 8 20 [*******+*********-**] 1
183 2 8 TYR QD 4 3 THR MG . . 5.500 8.481 7.393 10.350 4.850 15 20 [***-**********+*****] 1
184 2 8 TYR QD 4 4 PRO HA . . 4.520 13.393 12.448 14.367 9.847 14 20 [***********-*+******] 1
185 2 8 TYR QD 4 4 PRO QB . . 4.110 12.546 11.292 13.874 9.764 14 20 [*************+***-**] 1
186 2 8 TYR QD 4 4 PRO QD . . 5.190 11.698 10.694 13.025 7.835 14 20 [***********-*+******] 1
187 2 8 TYR QD 4 4 PRO QG . . 4.320 12.182 10.890 13.723 9.403 14 20 [***********-*+******] 1
188 2 8 TYR QE 4 2 GLY QA . . 5.500 13.003 11.870 13.893 8.393 8 20 [*******+*********-**] 1
189 2 8 TYR QE 4 3 THR HA . . 5.200 13.981 13.111 15.204 10.004 1 20 [+**************-****] 1
190 2 8 TYR QE 4 4 PRO QD . . 4.060 13.166 12.208 14.489 10.429 14 20 [***********-*+******] 1
191 3 3 ALA HA 3 4 GLY H . . 3.070 2.393 2.143 3.083 0.013 1 0 "[ . 1 . 2]" 1
192 3 3 ALA MB 3 4 GLY H . . 3.610 3.139 2.199 3.736 0.126 7 0 "[ . 1 . 2]" 1
193 3 3 ALA MB 3 4 GLY QA . . 4.720 3.855 3.392 4.210 . 0 0 "[ . 1 . 2]" 1
194 3 4 GLY H 3 5 HIS H . . 4.250 4.208 3.199 4.479 0.229 3 0 "[ . 1 . 2]" 1
195 3 4 GLY QA 3 5 HIS H . . 3.450 2.162 2.049 2.353 . 0 0 "[ . 1 . 2]" 1
196 3 8 GLU HA 3 9 TYR H . . 3.180 3.363 2.092 3.609 0.429 9 0 "[ . 1 . 2]" 1
197 3 8 GLU HA 3 9 TYR QD . . 3.740 4.892 3.736 5.550 1.810 20 18 "[* **-********** ***+]" 1
198 3 8 GLU HA 4 5 ILE QG . . 4.860 9.312 8.248 10.528 5.668 4 20 [***+-***************] 1
199 3 8 GLU QB 3 9 TYR H . . 3.190 2.592 2.039 3.734 0.544 16 2 "[ . - 1 .+ 2]" 1
200 3 8 GLU QB 4 5 ILE MD . . 5.500 6.502 4.884 8.059 2.559 1 12 "[+* *.- * *** ** **]" 1
201 3 9 TYR H 3 9 TYR QB . . 3.910 2.667 2.348 3.294 . 0 0 "[ . 1 . 2]" 1
202 3 9 TYR H 3 9 TYR QD . . 3.370 3.544 2.278 4.439 1.069 4 6 "[ +. * * * *-]" 1
203 3 9 TYR H 3 9 TYR QE . . 5.200 5.435 4.247 6.444 1.244 4 5 "[ +* * * -2]" 1
204 3 9 TYR H 4 5 ILE MD . . 4.870 5.603 4.071 7.313 2.443 15 10 "[** *. -* ** +* *]" 1
205 3 9 TYR HA 3 9 TYR QD . . 3.310 2.501 2.100 2.979 . 0 0 "[ . 1 . 2]" 1
206 3 9 TYR HA 3 9 TYR QE . . 5.200 4.498 4.300 4.692 . 0 0 "[ . 1 . 2]" 1
207 3 9 TYR HA 3 10 PHE H . . 3.460 2.186 1.999 2.611 . 0 0 "[ . 1 . 2]" 1
208 3 9 TYR HA 3 10 PHE QD . . 4.470 5.327 3.447 6.131 1.661 7 14 "[***** +**- * *** *2]" 1
209 3 9 TYR QB 3 9 TYR QD . . 2.880 2.190 2.126 2.282 . 0 0 "[ . 1 . 2]" 1
210 3 9 TYR QB 3 9 TYR QE . . 4.550 3.959 3.904 3.990 . 0 0 "[ . 1 . 2]" 1
211 3 9 TYR QB 3 10 PHE H . . 3.840 3.390 2.536 3.900 0.060 7 0 "[ . 1 . 2]" 1
212 3 9 TYR QB 4 5 ILE QG . . 4.000 4.444 2.700 5.998 1.998 4 8 "[** +. -* 1* ** 2]" 1
213 3 9 TYR QD 3 10 PHE H . . 4.140 4.009 2.980 4.614 0.474 7 0 "[ . 1 . 2]" 1
214 3 9 TYR QD 4 5 ILE MD . . 3.340 4.938 2.370 6.855 3.515 4 15 "[**-+. ** *** **** **]" 1
215 3 9 TYR QD 4 5 ILE QG . . 3.830 5.580 3.826 7.600 3.770 1 18 "[+***. **-***********]" 1
216 3 9 TYR QE 4 3 THR MG . . 5.130 10.665 9.656 12.113 6.983 8 20 [***-***+************] 1
217 3 9 TYR QE 4 5 ILE MD . . 2.610 6.568 4.081 8.351 5.741 15 20 [********-*****+*****] 1
218 3 9 TYR QE 4 5 ILE QG . . 3.920 7.242 5.583 9.363 5.443 1 20 [+****-**************] 1
219 3 10 PHE H 3 10 PHE QB . . 3.500 2.260 2.073 2.636 . 0 0 "[ . 1 . 2]" 1
220 3 10 PHE H 3 10 PHE QD . . 3.470 3.856 2.565 4.302 0.832 3 13 "[**+**- **1 ** ** *2]" 1
221 3 10 PHE HA 3 10 PHE QD . . 3.090 2.760 2.185 3.119 0.029 8 0 "[ . 1 . 2]" 1
222 3 10 PHE QB 3 10 PHE QD . . 2.500 2.154 2.096 2.205 . 0 0 "[ . 1 . 2]" 1
223 3 10 PHE QB 3 10 PHE QE . . 4.150 3.951 3.893 3.995 . 0 0 "[ . 1 . 2]" 1
224 4 1 CYS HA 4 2 GLY H . . 3.070 2.231 2.026 3.189 0.119 5 0 "[ . 1 . 2]" 1
225 4 1 CYS QB 4 2 GLY H . . 3.610 3.339 1.867 3.767 0.157 19 0 "[ . 1 . 2]" 1
226 4 1 CYS QB 4 2 GLY QA . . 4.720 4.024 3.431 4.287 . 0 0 "[ . 1 . 2]" 1
227 4 2 GLY H 4 3 THR H . . 4.250 3.089 1.655 4.232 . 0 0 "[ . 1 . 2]" 1
228 4 2 GLY QA 4 3 THR H . . 3.450 2.430 2.135 2.971 . 0 0 "[ . 1 . 2]" 1
229 4 3 THR H 4 3 THR HB . . 3.400 2.738 2.440 3.218 . 0 0 "[ . 1 . 2]" 1
230 4 3 THR H 4 3 THR MG . . 4.160 3.928 3.680 4.206 0.046 18 0 "[ . 1 . 2]" 1
231 4 3 THR H 4 4 PRO QD . . 5.460 4.360 4.007 4.603 . 0 0 "[ . 1 . 2]" 1
232 4 3 THR HA 4 4 PRO QD . . 4.360 2.134 2.013 2.261 . 0 0 "[ . 1 . 2]" 1
233 4 3 THR HB 4 3 THR MG . . 2.610 2.140 2.094 2.187 . 0 0 "[ . 1 . 2]" 1
234 4 3 THR HB 4 4 PRO QD . . 4.270 3.829 3.330 4.057 . 0 0 "[ . 1 . 2]" 1
235 4 3 THR HB 4 5 ILE MD . . 4.400 4.969 2.180 7.594 3.194 13 10 "[ * * *** + - ** *]" 1
236 4 3 THR MG 4 4 PRO HA . . 5.340 4.246 4.015 4.599 . 0 0 "[ . 1 . 2]" 1
237 4 3 THR MG 4 4 PRO QB . . 4.850 3.905 2.966 4.421 . 0 0 "[ . 1 . 2]" 1
238 4 3 THR MG 4 4 PRO QD . . 3.420 2.059 1.952 2.201 . 0 0 "[ . 1 . 2]" 1
239 4 3 THR MG 4 5 ILE HA . . 5.130 4.561 3.588 6.017 0.887 15 1 "[ . 1 + 2]" 1
240 4 3 THR MG 4 5 ILE MD . . 3.340 4.803 2.201 6.453 3.113 5 17 "[* * +-**** *********]" 1
241 4 4 PRO HA 4 4 PRO QG . . 3.570 3.392 2.672 3.556 . 0 0 "[ . 1 . 2]" 1
242 4 4 PRO HA 4 5 ILE H . . 2.970 2.259 2.052 2.481 . 0 0 "[ . 1 . 2]" 1
243 4 4 PRO HA 4 5 ILE MD . . 3.980 3.530 2.022 5.595 1.615 10 4 "[ - + * *]" 1
244 4 4 PRO QB 4 4 PRO QD . . 3.220 2.708 2.542 2.875 . 0 0 "[ . 1 . 2]" 1
245 4 5 ILE H 4 5 ILE HB . . 3.510 2.814 2.254 3.876 0.366 5 0 "[ . 1 . 2]" 1
246 4 5 ILE H 4 5 ILE MD . . 3.390 2.902 1.874 4.380 0.990 10 3 "[ . + - *]" 1
247 4 5 ILE H 4 5 ILE QG . . 4.130 3.439 2.287 4.262 0.132 4 0 "[ . 1 . 2]" 1
248 4 5 ILE HA 4 5 ILE MD . . 3.110 3.108 2.045 3.795 0.685 17 4 "[* - 1 * . + 2]" 1
249 4 5 ILE HB 4 5 ILE MD . . 2.480 2.349 2.213 2.524 0.044 20 0 "[ . 1 . 2]" 1
250 4 6 SER HA 4 7 PHE H . . 3.180 2.361 2.168 2.653 . 0 0 "[ . 1 . 2]" 1
251 4 6 SER HA 4 7 PHE QD . . 3.740 2.955 2.519 4.053 0.313 2 0 "[ . 1 . 2]" 1
252 4 6 SER QB 4 7 PHE H . . 3.190 2.458 2.032 3.542 0.352 9 0 "[ . 1 . 2]" 1
253 4 7 PHE H 4 7 PHE QB . . 3.910 2.520 2.376 2.702 . 0 0 "[ . 1 . 2]" 1
254 4 7 PHE H 4 7 PHE QD . . 3.370 2.855 2.613 3.451 0.081 2 0 "[ . 1 . 2]" 1
255 4 7 PHE H 4 7 PHE QE . . 5.200 4.815 4.458 5.494 0.294 7 0 "[ . 1 . 2]" 1
256 4 7 PHE HA 4 7 PHE QD . . 3.310 2.948 2.143 3.269 . 0 0 "[ . 1 . 2]" 1
257 4 7 PHE HA 4 7 PHE QE . . 5.200 4.666 4.407 5.112 . 0 0 "[ . 1 . 2]" 1
258 4 7 PHE HA 4 8 TYR H . . 3.460 2.546 2.234 2.948 . 0 0 "[ . 1 . 2]" 1
259 4 7 PHE HA 4 8 TYR QD . . 4.470 4.215 3.388 5.562 1.092 1 1 "[+ . 1 . 2]" 1
260 4 7 PHE QB 4 7 PHE QD . . 2.880 2.141 2.076 2.228 . 0 0 "[ . 1 . 2]" 1
261 4 7 PHE QB 4 7 PHE QE . . 4.550 3.962 3.909 4.035 . 0 0 "[ . 1 . 2]" 1
262 4 7 PHE QB 4 8 TYR H . . 3.840 2.291 1.935 3.115 . 0 0 "[ . 1 . 2]" 1
263 4 7 PHE QD 4 8 TYR H . . 4.140 3.869 3.499 4.328 0.188 14 0 "[ . 1 . 2]" 1
264 4 8 TYR H 4 8 TYR QB . . 3.500 2.424 2.051 2.767 . 0 0 "[ . 1 . 2]" 1
265 4 8 TYR H 4 8 TYR QD . . 3.470 3.198 2.414 4.169 0.699 1 1 "[+ . 1 . 2]" 1
266 4 8 TYR HA 4 8 TYR QD . . 3.090 2.576 2.143 3.262 0.172 8 0 "[ . 1 . 2]" 1
267 4 8 TYR QB 4 8 TYR QD . . 2.500 2.206 2.132 2.325 . 0 0 "[ . 1 . 2]" 1
268 4 8 TYR QB 4 8 TYR QE . . 4.150 3.948 3.906 3.999 . 0 0 "[ . 1 . 2]" 1
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