NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
620628 |
5xjk   |
36080 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5xjk
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 149
_Distance_constraint_stats_list.Viol_count 1249
_Distance_constraint_stats_list.Viol_total 40567.777
_Distance_constraint_stats_list.Viol_max 6.668
_Distance_constraint_stats_list.Viol_rms 1.2920
_Distance_constraint_stats_list.Viol_average_all_restraints 0.6807
_Distance_constraint_stats_list.Viol_average_violations_only 1.6240
_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 2 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 ASN 41.993 4.194 17 18 "[-***** *******.*+***]"
1 4 THR 121.775 5.968 15 20 [****-*********+*****]
1 5 ARG 45.857 3.622 8 15 "[ ****-+ 1* ********]"
1 6 GLU 2.268 0.324 20 0 "[ . 1 . 2]"
1 7 VAL 113.707 4.194 17 20 [****************+**-]
1 8 PHE 173.800 5.968 15 20 [**************+****-]
1 10 GLN 0.031 0.031 16 0 "[ . 1 . 2]"
1 11 VAL 18.481 1.410 13 10 "[ *****- +*.* *]"
1 12 LYS 144.959 6.383 8 20 [*******+********-***]
1 13 GLN 72.970 4.256 10 20 [*********+*******-**]
1 16 LYS 134.335 6.383 8 20 [*******+*********-**]
1 17 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 6.079 1.514 8 5 "[ *. + 1 *-. *2]"
1 21 LYS 144.130 6.156 1 20 [+***-***************]
1 22 TYR 146.759 6.202 5 20 [-***+***************]
1 23 PHE 157.624 5.500 3 20 [**+*****-***********]
1 24 GLY 140.335 6.668 1 20 [+*******-***********]
1 25 GLY 286.014 6.645 15 20 [************-*+*****]
1 26 PHE 409.326 6.202 5 20 [****+*******-*******]
1 27 ASN 45.412 2.359 20 19 "[** ************-***+]"
1 28 PHE 197.084 6.668 1 20 [+*****************-*]
1 29 SER 175.398 6.645 15 20 [**************+-****]
1 30 GLN 44.975 3.240 6 19 "[-****+************ *]"
1 31 ILE 11.494 1.358 11 10 "[* ** **1+** .* -2]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 THR 1.974 1.974 16 1 "[ . 1 .+ 2]"
1 42 SER 26.575 1.974 16 17 "[*** *** *1**-**+****]"
1 44 ILE 6.011 0.358 13 0 "[ . 1 . 2]"
1 45 GLU 15.830 0.547 6 3 "[ .+ 1- . * 2]"
1 46 ASP 49.737 1.867 5 20 [****+*****-*********]
1 49 PHE 41.498 5.862 18 15 "[ * ***** *** *** +*-]"
1 50 ASN 68.885 4.866 18 17 "[ * ***** *-******+**]"
1 51 LYS 93.936 4.513 14 18 "[******* -***+******]"
1 52 VAL 162.582 5.403 7 20 [******+*******-*****]
1 53 THR 121.289 5.862 18 19 "[******** ****-***+**]"
1 54 LEU 65.404 3.470 14 20 [***-*********+******]
1 55 ALA 65.315 4.513 14 20 [*************+-*****]
1 56 ASP 123.526 4.149 20 20 [***-***************+]
1 57 ALA 132.803 5.403 7 20 [******+******-******]
1 58 GLY 54.544 2.840 6 20 [***-*+**************]
1 59 PHE 72.382 2.034 6 20 [*****+**-***********]
1 60 MET 62.827 3.268 6 19 "[*****+* ***-********]"
1 61 LYS 29.541 1.590 11 19 "[******-***+** ******]"
1 62 GLN 80.117 2.840 6 20 [*****+******-*******]
1 63 TYR 63.063 2.034 6 20 [*****+-*************]
1 64 GLY 82.604 3.268 6 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 2 ARG HA 1 3 ASN H . . 4.100 2.681 2.152 3.572 . 0 0 "[ . 1 . 2]" 1
2 1 3 ASN H 1 3 ASN HA . . 2.900 2.914 2.759 2.948 0.048 15 0 "[ . 1 . 2]" 1
3 1 3 ASN H 1 4 THR H . . 4.200 3.543 1.990 4.622 0.422 14 0 "[ . 1 . 2]" 1
4 1 3 ASN HA 1 6 GLU H . . 4.700 4.201 2.964 5.024 0.324 20 0 "[ . 1 . 2]" 1
5 1 3 ASN HA 1 7 VAL H . . 5.100 6.982 4.336 9.294 4.194 17 18 "[-***** *******.*+***]" 1
6 1 4 THR H 1 5 ARG H . . 4.500 2.524 2.407 2.719 . 0 0 "[ . 1 . 2]" 1
7 1 4 THR HA 1 5 ARG H . . 4.500 3.476 3.413 3.553 . 0 0 "[ . 1 . 2]" 1
8 1 4 THR HA 1 6 GLU H . . 4.800 3.918 3.505 4.836 0.036 14 0 "[ . 1 . 2]" 1
9 1 4 THR HA 1 7 VAL H . . 4.100 5.546 3.358 8.022 3.922 18 14 "[ **-* * 1* *****+**]" 1
10 1 4 THR HA 1 8 PHE H . . 2.800 7.245 4.190 8.768 5.968 15 20 [******-*******+*****] 1
11 1 5 ARG H 1 5 ARG HA . . 3.000 2.803 2.759 2.893 . 0 0 "[ . 1 . 2]" 1
12 1 5 ARG H 1 6 GLU H . . 4.500 2.652 2.328 2.845 . 0 0 "[ . 1 . 2]" 1
13 1 5 ARG HA 1 7 VAL H . . 4.400 4.566 3.357 6.912 2.512 18 8 "[ .*-* 1* . *+**]" 1
14 1 5 ARG HA 1 8 PHE H . . 4.500 6.195 3.547 8.122 3.622 8 14 "[ **-* + 1* ********]" 1
15 1 6 GLU H 1 6 GLU HA . . 2.800 2.715 2.275 2.948 0.148 11 0 "[ . 1 . 2]" 1
16 1 6 GLU H 1 7 VAL H . . 4.800 3.326 2.483 4.605 . 0 0 "[ . 1 . 2]" 1
17 1 7 VAL H 1 8 PHE H . . 2.200 2.805 2.781 3.003 0.803 8 20 [*******+***-********] 1
18 1 7 VAL HA 1 8 PHE H . . 3.000 3.505 3.489 3.570 0.570 8 6 "[ * *.* + 1 .* -]" 1
19 1 7 VAL HA 1 10 GLN H . . 4.500 3.383 2.900 3.730 . 0 0 "[ . 1 . 2]" 1
20 1 7 VAL HA 1 11 VAL H . . 4.800 5.335 4.173 6.210 1.410 13 10 "[ *****- +*.* *]" 1
21 1 8 PHE HA 1 10 GLN H . . 4.700 3.987 3.618 4.424 . 0 0 "[ . 1 . 2]" 1
22 1 8 PHE HA 1 11 VAL H . . 4.400 3.767 3.002 4.069 . 0 0 "[ . 1 . 2]" 1
23 1 8 PHE HA 1 12 LYS H . . 4.400 5.695 4.246 6.442 2.042 4 16 "[ **+* ***1******-* *]" 1
24 1 10 GLN H 1 11 VAL H . . 3.200 2.687 2.378 2.917 . 0 0 "[ . 1 . 2]" 1
25 1 10 GLN HA 1 12 LYS H . . 4.800 3.984 3.568 4.831 0.031 16 0 "[ . 1 . 2]" 1
26 1 10 GLN HA 1 13 GLN H . . 4.500 3.501 2.908 4.078 . 0 0 "[ . 1 . 2]" 1
27 1 11 VAL H 1 12 LYS H . . 4.700 2.708 2.364 2.943 . 0 0 "[ . 1 . 2]" 1
28 1 11 VAL HA 1 12 LYS H . . 3.200 3.494 3.440 3.571 0.371 16 0 "[ . 1 . 2]" 1
29 1 12 LYS H 1 13 GLN H . . 5.100 2.618 2.360 2.771 . 0 0 "[ . 1 . 2]" 1
30 1 12 LYS HA 1 13 GLN H . . 2.200 3.485 3.395 3.551 1.351 19 20 [******-***********+*] 1
31 1 12 LYS HA 1 16 LYS H . . 2.800 7.153 2.868 9.183 6.383 8 19 "[*******+********* -*]" 1
32 1 13 GLN HA 1 16 LYS H . . 4.500 6.862 4.480 8.756 4.256 10 18 "[ * ******+*******-**]" 1
33 1 16 LYS H 1 16 LYS HA . . 3.000 2.793 2.776 2.838 . 0 0 "[ . 1 . 2]" 1
34 1 16 LYS H 1 17 THR H . . 4.800 3.752 2.701 4.114 . 0 0 "[ . 1 . 2]" 1
35 1 16 LYS HA 1 17 THR H . . 4.400 2.588 2.275 3.571 . 0 0 "[ . 1 . 2]" 1
36 1 20 LEU HA 1 23 PHE H . . 4.400 4.500 3.532 5.914 1.514 8 5 "[ *. + 1 *-. *2]" 1
37 1 21 LYS HA 1 23 PHE H . . 4.800 3.749 3.143 5.361 0.561 1 1 "[+ . 1 . 2]" 1
38 1 21 LYS HA 1 24 GLY H . . 3.000 3.627 2.617 6.252 3.252 1 9 "[+* - * **** . *2]" 1
39 1 21 LYS HA 1 25 GLY H . . 4.400 6.537 3.960 8.538 4.138 1 19 "[+* ***********-*****]" 1
40 1 21 LYS HA 1 26 PHE H . . 4.700 9.073 6.609 10.856 6.156 1 20 [+*-*****************] 1
41 1 22 TYR H 1 23 PHE H . . 4.800 2.673 2.455 2.871 . 0 0 "[ . 1 . 2]" 1
42 1 22 TYR HA 1 23 PHE H . . 3.200 3.468 3.293 3.563 0.363 1 0 "[ . 1 . 2]" 1
43 1 22 TYR HA 1 24 GLY H . . 4.500 4.060 3.585 5.576 1.076 1 1 "[+ . 1 . 2]" 1
44 1 22 TYR HA 1 25 GLY H . . 4.800 7.435 5.963 9.112 4.312 1 20 [+*****-*************] 1
45 1 22 TYR HA 1 26 PHE H . . 4.800 9.169 6.059 11.002 6.202 5 20 [****+*****-*********] 1
46 1 23 PHE H 1 24 GLY H . . 2.200 2.562 1.951 2.892 0.692 7 6 "[ * * + -* * . 2]" 1
47 1 23 PHE HA 1 24 GLY H . . 5.100 3.272 2.902 3.563 . 0 0 "[ . 1 . 2]" 1
48 1 23 PHE HA 1 25 GLY H . . 2.800 5.972 4.177 6.915 4.115 15 20 [*************-+*****] 1
49 1 23 PHE HA 1 26 PHE H . . 4.400 8.088 3.586 9.900 5.500 3 19 "[-*+******* *********]" 1
50 1 24 GLY H 1 25 GLY H . . 4.800 4.305 3.331 4.644 . 0 0 "[ . 1 . 2]" 1
51 1 24 GLY QA 1 26 PHE H . . 4.700 4.916 3.403 5.862 1.162 5 9 "[ -* + * * *** *]" 1
52 1 24 GLY QA 1 28 PHE H . . 4.500 9.957 7.508 11.168 6.668 1 20 [+*********-*********] 1
53 1 25 GLY H 1 26 PHE H . . 3.200 3.562 2.041 4.636 1.436 17 10 "[ ** * * - **+* *]" 1
54 1 25 GLY QA 1 29 SER H . . 2.800 8.582 7.082 9.445 6.645 15 20 [******-*******+*****] 1
55 1 26 PHE H 1 27 ASN H . . 4.400 4.488 4.311 4.640 0.240 17 0 "[ . 1 . 2]" 1
56 1 26 PHE HA 1 27 ASN H . . 4.800 2.316 2.141 2.519 . 0 0 "[ . 1 . 2]" 1
57 1 26 PHE HA 1 28 PHE H . . 3.000 5.309 3.370 6.411 3.411 19 19 "[**-******* *******+*]" 1
58 1 26 PHE HA 1 29 SER H . . 4.500 6.819 4.378 7.730 3.230 16 18 "[****** ***-****+ ***]" 1
59 1 26 PHE HA 1 30 GLN H . . 4.800 7.049 5.155 8.040 3.240 6 19 "[-****+************ *]" 1
60 1 27 ASN H 1 28 PHE H . . 2.200 3.704 2.107 4.559 2.359 20 16 "[** *** ***-* *** **+]" 1
61 1 27 ASN HA 1 28 PHE H . . 4.500 2.499 2.140 3.563 . 0 0 "[ . 1 . 2]" 1
62 1 27 ASN HA 1 29 SER H . . 3.000 3.663 3.229 4.234 1.234 19 12 "[** . ** 1 ****-* +*]" 1
63 1 28 PHE H 1 29 SER H . . 2.800 2.502 2.381 2.723 . 0 0 "[ . 1 . 2]" 1
64 1 28 PHE HA 1 29 SER H . . 4.500 3.468 3.446 3.545 . 0 0 "[ . 1 . 2]" 1
65 1 28 PHE HA 1 30 GLN H . . 4.400 3.759 3.522 4.185 . 0 0 "[ . 1 . 2]" 1
66 1 28 PHE HA 1 31 ILE H . . 3.200 3.757 2.990 4.558 1.358 11 10 "[* ** **1+** .* -2]" 1
67 1 29 SER HA 1 30 GLN H . . 4.800 3.411 3.227 3.543 . 0 0 "[ . 1 . 2]" 1
68 1 29 SER HA 1 31 ILE H . . 4.500 3.812 3.469 4.356 . 0 0 "[ . 1 . 2]" 1
69 1 30 GLN H 1 31 ILE H . . 4.800 2.589 2.172 2.793 . 0 0 "[ . 1 . 2]" 1
70 1 30 GLN HA 1 31 ILE H . . 4.400 3.467 3.294 3.528 . 0 0 "[ . 1 . 2]" 1
71 1 31 ILE H 1 32 LEU H . . 4.800 2.550 1.991 2.739 . 0 0 "[ . 1 . 2]" 1
72 1 39 THR HA 1 42 SER H . . 4.400 3.577 2.665 6.374 1.974 16 1 "[ . 1 .+ 2]" 1
73 1 42 SER HA 1 44 ILE H . . 5.100 3.638 3.177 4.499 . 0 0 "[ . 1 . 2]" 1
74 1 42 SER HA 1 45 GLU H . . 4.800 4.307 2.970 5.089 0.289 17 0 "[ . 1 . 2]" 1
75 1 42 SER HA 1 46 ASP H . . 5.100 6.253 4.237 6.967 1.867 5 17 "[*** +** *1**-*******]" 1
76 1 44 ILE H 1 45 GLU H . . 4.500 2.697 2.346 2.847 . 0 0 "[ . 1 . 2]" 1
77 1 44 ILE HA 1 45 GLU H . . 3.200 3.487 3.455 3.558 0.358 13 0 "[ . 1 . 2]" 1
78 1 44 ILE HA 1 46 ASP H . . 4.100 3.846 3.574 4.366 0.266 6 0 "[ . 1 . 2]" 1
79 1 45 GLU H 1 46 ASP H . . 4.800 2.661 2.312 2.787 . 0 0 "[ . 1 . 2]" 1
80 1 45 GLU HA 1 46 ASP H . . 3.000 3.471 3.384 3.547 0.547 6 3 "[ .+ 1- . * 2]" 1
81 1 46 ASP HA 1 49 PHE H . . 4.500 3.647 3.104 4.104 . 0 0 "[ . 1 . 2]" 1
82 1 46 ASP HA 1 50 ASN H . . 4.800 5.529 4.200 6.508 1.708 2 10 "[ + ** - *** *.* * 2]" 1
83 1 49 PHE H 1 50 ASN H . . 2.800 2.643 2.385 3.081 0.281 18 0 "[ . 1 . 2]" 1
84 1 49 PHE HA 1 50 ASN H . . 3.200 3.485 3.408 3.568 0.368 18 0 "[ . 1 . 2]" 1
85 1 49 PHE HA 1 51 LYS H . . 4.800 4.084 3.470 6.074 1.274 18 1 "[ . 1 . + 2]" 1
86 1 49 PHE HA 1 52 VAL H . . 4.500 4.355 3.256 7.957 3.457 18 1 "[ . 1 . + 2]" 1
87 1 49 PHE HA 1 53 THR H . . 5.100 6.569 4.654 10.962 5.862 18 15 "[ * ***** *** *** +*-]" 1
88 1 50 ASN H 1 51 LYS H . . 4.800 2.506 2.080 2.750 . 0 0 "[ . 1 . 2]" 1
89 1 50 ASN HA 1 51 LYS H . . 4.400 3.445 3.228 3.557 . 0 0 "[ . 1 . 2]" 1
90 1 50 ASN HA 1 52 VAL H . . 4.700 3.862 3.479 5.728 1.028 18 1 "[ . 1 . + 2]" 1
91 1 50 ASN HA 1 53 THR H . . 4.100 6.276 2.909 8.966 4.866 18 15 "[ * ***** *-** * *+**]" 1
92 1 51 LYS H 1 52 VAL H . . 4.400 2.775 2.200 3.026 . 0 0 "[ . 1 . 2]" 1
93 1 51 LYS HA 1 52 VAL H . . 4.800 3.118 2.830 3.569 . 0 0 "[ . 1 . 2]" 1
94 1 51 LYS HA 1 53 THR H . . 4.400 4.785 2.971 6.339 1.939 20 10 "[ * * * **-* **+]" 1
95 1 51 LYS HA 1 54 LEU H . . 4.500 6.202 3.346 7.970 3.470 14 13 "[* * * * **+*-****]" 1
96 1 51 LYS HA 1 55 ALA H . . 4.800 6.842 4.496 9.313 4.513 14 18 "[******* -***+******]" 1
97 1 52 VAL H 1 53 THR H . . 3.200 3.366 2.147 4.624 1.424 10 7 "[ * * + * * -*]" 1
98 1 52 VAL HA 1 53 THR H . . 4.800 2.701 2.154 3.514 . 0 0 "[ . 1 . 2]" 1
99 1 52 VAL HA 1 54 LEU H . . 4.500 3.841 3.201 4.766 0.266 14 0 "[ . 1 . 2]" 1
100 1 52 VAL HA 1 55 ALA H . . 4.400 4.153 3.035 6.039 1.639 14 2 "[ . 1 +- 2]" 1
101 1 52 VAL HA 1 56 ASP H . . 3.200 5.985 4.166 7.349 4.149 20 20 [********-**********+] 1
102 1 52 VAL HA 1 57 ALA H . . 3.200 7.599 3.134 8.603 5.403 7 19 "[******+*-**** ******]" 1
103 1 53 THR H 1 54 LEU H . . 3.000 2.538 2.303 2.900 . 0 0 "[ . 1 . 2]" 1
104 1 53 THR HA 1 54 LEU H . . 3.200 3.494 3.443 3.572 0.372 16 0 "[ . 1 . 2]" 1
105 1 53 THR HA 1 55 ALA H . . 4.800 3.955 3.528 6.120 1.320 14 1 "[ . 1 +. 2]" 1
106 1 53 THR HA 1 56 ASP H . . 4.800 3.953 2.995 5.709 0.909 14 1 "[ . 1 +. 2]" 1
107 1 53 THR HA 1 57 ALA H . . 5.100 5.544 4.177 7.128 2.028 19 10 "[* **. * * *-. * +*]" 1
108 1 54 LEU H 1 55 ALA H . . 4.800 2.621 2.228 2.764 . 0 0 "[ . 1 . 2]" 1
109 1 54 LEU HA 1 55 ALA H . . 4.700 3.440 3.212 3.554 . 0 0 "[ . 1 . 2]" 1
110 1 54 LEU HA 1 56 ASP H . . 3.200 3.907 3.387 4.666 1.466 14 17 "[** -*********+**** 2]" 1
111 1 54 LEU HA 1 57 ALA H . . 4.100 3.415 2.741 4.902 0.802 14 1 "[ . 1 +. 2]" 1
112 1 54 LEU HA 1 58 GLY H . . 5.100 5.155 3.386 7.051 1.951 14 5 "[ * . - * +. *2]" 1
113 1 55 ALA H 1 56 ASP H . . 4.500 2.682 2.226 2.865 . 0 0 "[ . 1 . 2]" 1
114 1 55 ALA HA 1 56 ASP H . . 4.700 3.495 3.442 3.554 . 0 0 "[ . 1 . 2]" 1
115 1 55 ALA HA 1 58 GLY H . . 4.100 3.751 3.175 4.542 0.442 5 0 "[ . 1 . 2]" 1
116 1 55 ALA HA 1 59 PHE H . . 4.800 5.648 4.091 6.544 1.744 18 16 "[*** ***-**** ** +**]" 1
117 1 56 ASP H 1 57 ALA H . . 4.400 2.524 2.131 2.784 . 0 0 "[ . 1 . 2]" 1
118 1 56 ASP HA 1 57 ALA H . . 2.200 3.490 3.464 3.539 1.339 6 20 [*****+*************-] 1
119 1 56 ASP HA 1 58 GLY H . . 4.400 3.902 3.552 4.906 0.506 4 1 "[ +. 1 . 2]" 1
120 1 56 ASP HA 1 59 PHE H . . 3.200 3.595 3.042 4.020 0.820 6 8 "[ * .+* -1* . ***]" 1
121 1 56 ASP HA 1 60 MET H . . 4.800 5.677 4.762 6.571 1.771 6 13 "[*** .+* *1*- ** ***]" 1
122 1 57 ALA H 1 58 GLY H . . 4.800 2.671 2.399 2.867 . 0 0 "[ . 1 . 2]" 1
123 1 57 ALA HA 1 58 GLY H . . 3.200 3.482 3.423 3.571 0.371 4 0 "[ . 1 . 2]" 1
124 1 57 ALA HA 1 59 PHE H . . 4.800 3.885 3.467 4.487 . 0 0 "[ . 1 . 2]" 1
125 1 57 ALA HA 1 60 MET H . . 4.400 3.781 3.363 4.185 . 0 0 "[ . 1 . 2]" 1
126 1 58 GLY H 1 59 PHE H . . 4.500 2.625 2.386 2.794 . 0 0 "[ . 1 . 2]" 1
127 1 58 GLY QA 1 59 PHE H . . 3.200 2.833 2.704 2.889 . 0 0 "[ . 1 . 2]" 1
128 1 58 GLY QA 1 60 MET H . . 4.800 3.651 3.291 4.150 . 0 0 "[ . 1 . 2]" 1
129 1 58 GLY QA 1 61 LYS H . . 3.200 3.400 2.948 3.790 0.590 6 2 "[ .+ 1 - 2]" 1
130 1 58 GLY QA 1 62 GLN H . . 3.200 4.973 3.937 6.040 2.840 6 20 [*****+**-***********] 1
131 1 59 PHE H 1 60 MET H . . 4.800 2.650 2.550 2.763 . 0 0 "[ . 1 . 2]" 1
132 1 59 PHE HA 1 60 MET H . . 4.700 3.481 3.400 3.545 . 0 0 "[ . 1 . 2]" 1
133 1 59 PHE HA 1 61 LYS H . . 4.800 3.955 3.401 4.463 . 0 0 "[ . 1 . 2]" 1
134 1 59 PHE HA 1 62 GLN H . . 2.200 3.568 3.159 4.004 1.804 6 20 [*****+******-*******] 1
135 1 59 PHE HA 1 63 TYR H . . 4.400 5.288 4.165 6.434 2.034 6 14 "[** *.+* -*** *. ****]" 1
136 1 60 MET H 1 61 LYS H . . 4.500 2.621 2.335 2.763 . 0 0 "[ . 1 . 2]" 1
137 1 60 MET HA 1 61 LYS H . . 3.200 3.486 3.400 3.540 0.340 7 0 "[ . 1 . 2]" 1
138 1 60 MET HA 1 62 GLN H . . 5.100 4.010 3.408 4.553 . 0 0 "[ . 1 . 2]" 1
139 1 60 MET HA 1 63 TYR H . . 4.800 3.545 3.071 4.075 . 0 0 "[ . 1 . 2]" 1
140 1 60 MET HA 1 64 GLY H . . 3.200 5.177 3.589 6.468 3.268 6 19 "[*****+* ***-********]" 1
141 1 61 LYS H 1 62 GLN H . . 4.100 2.633 2.427 2.777 . 0 0 "[ . 1 . 2]" 1
142 1 61 LYS HA 1 62 GLN H . . 4.400 3.492 3.406 3.550 . 0 0 "[ . 1 . 2]" 1
143 1 61 LYS HA 1 63 TYR H . . 3.200 4.149 3.458 4.790 1.590 11 18 "[***** -***+** ******]" 1
144 1 61 LYS HA 1 64 GLY H . . 4.800 3.630 3.217 4.474 . 0 0 "[ . 1 . 2]" 1
145 1 62 GLN H 1 63 TYR H . . 3.200 2.655 2.395 2.932 . 0 0 "[ . 1 . 2]" 1
146 1 62 GLN HA 1 63 TYR H . . 4.800 3.497 3.312 3.566 . 0 0 "[ . 1 . 2]" 1
147 1 62 GLN HA 1 64 GLY H . . 3.200 4.065 3.482 4.670 1.470 8 17 "[** ** *+****- ******]" 1
148 1 63 TYR H 1 64 GLY H . . 5.100 2.679 2.470 2.809 . 0 0 "[ . 1 . 2]" 1
149 1 63 TYR HA 1 64 GLY H . . 2.200 3.488 3.092 3.554 1.354 7 20 [**-***+*************] 1
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