NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
613892 |
5u4k   |
26867 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5u4k
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 206
_Distance_constraint_stats_list.Viol_count 939
_Distance_constraint_stats_list.Viol_total 7481.446
_Distance_constraint_stats_list.Viol_max 2.353
_Distance_constraint_stats_list.Viol_rms 0.2517
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0908
_Distance_constraint_stats_list.Viol_average_violations_only 0.3984
_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 6 TRP 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 HIS 14.126 0.597 4 8 "[* +* * 1 * -. **2]"
1 8 GLU 17.787 0.597 4 8 "[* +* * 1 * -. **2]"
1 9 HIS 6.335 0.319 2 0 "[ . 1 . 2]"
1 10 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 11 THR 27.964 0.800 14 20 [*************+**-***]
1 12 GLN 26.183 0.800 14 20 [**********-**+******]
1 13 ASP 16.041 0.416 15 0 "[ . 1 . 2]"
1 14 LEU 14.598 0.570 7 4 "[ * . +* 1 . -2]"
1 15 ARG 11.503 0.331 16 0 "[ . 1 . 2]"
1 16 SER 15.390 0.570 7 4 "[ * . +* 1 . -2]"
1 17 HIS 22.796 0.899 13 10 "[** -** ** +*. *]"
1 18 LEU 4.167 0.362 17 0 "[ . 1 . 2]"
1 19 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 HIS 39.403 1.061 14 20 [******-******+******]
1 21 LYS 8.814 0.455 14 0 "[ . 1 . 2]"
1 22 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 23 VAL 22.999 0.653 14 20 [*************+**-***]
1 24 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 25 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 3 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
2 6 PRO 1.482 0.282 10 0 "[ . 1 . 2]"
2 7 ASN 8.171 0.544 17 2 "[ . - 1 . + 2]"
2 8 GLY 3.097 0.463 16 0 "[ . 1 . 2]"
2 9 LEU 0.338 0.093 7 0 "[ . 1 . 2]"
2 10 LEU 4.953 0.436 17 0 "[ . 1 . 2]"
2 11 SER 4.953 0.436 17 0 "[ . 1 . 2]"
2 13 ASP 27.469 1.666 4 18 "[***+* ********.***-*]"
2 14 GLU 9.580 1.675 15 9 "[ * . ** 1 **+* *-]"
2 15 ASP 0.286 0.062 17 0 "[ . 1 . 2]"
2 16 PHE 44.291 1.846 11 20 [**********+*******-*]
2 17 SER 31.332 1.675 15 18 "[*******- *****+** **]"
2 18 SER 47.184 2.353 17 20 [***************-+***]
2 19 ILE 79.193 2.353 17 20 [-***************+***]
2 20 ALA 10.812 1.346 7 9 "[ **. + 1****-* 2]"
2 21 ASP 20.410 0.861 20 14 "[** ***- * * **** *+]"
2 22 MET 17.572 0.806 20 5 "[ *. - 1 ** . +]"
2 23 ASP 17.563 2.256 7 19 "[*** **+**********-**]"
2 24 PHE 0.294 0.294 3 0 "[ . 1 . 2]"
2 25 SER 8.770 0.806 20 4 "[ *. 1 *- . +]"
2 26 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
2 27 LEU 17.563 2.256 7 19 "[*** **+**********-**]"
2 28 LEU 12.707 0.575 20 17 "[******** ** *****-+]"
2 29 SER 11.484 0.575 20 17 "[******** ** *****-+]"
2 30 GLN 0.003 0.003 2 0 "[ . 1 . 2]"
2 31 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
2 32 SER 0.000 0.000 . 0 "[ . 1 . 2]"
2 33 SER 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 6 TRP HA 1 6 TRP HB2 3.000 . 3.600 2.435 2.321 3.002 . 0 0 "[ . 1 . 2]" 1
2 1 6 TRP HA 1 6 TRP HB3 2.900 . 3.500 2.509 2.425 3.000 . 0 0 "[ . 1 . 2]" 1
3 1 7 HIS H 1 7 HIS HA 2.689 . 3.593 2.847 2.811 2.887 . 0 0 "[ . 1 . 2]" 1
4 1 7 HIS H 1 7 HIS HB2 2.503 . 3.286 2.699 2.077 3.496 0.210 9 0 "[ . 1 . 2]" 1
5 1 7 HIS H 1 7 HIS HB3 2.306 . 2.971 2.489 2.083 3.296 0.325 8 0 "[ . 1 . 2]" 1
6 1 7 HIS HA 1 7 HIS HB2 3.200 2.600 3.800 2.461 2.242 2.891 0.358 6 0 "[ . 1 . 2]" 1
7 1 7 HIS HA 1 7 HIS HB3 3.000 2.100 3.600 2.959 2.731 3.037 . 0 0 "[ . 1 . 2]" 1
8 1 7 HIS HA 1 8 GLU H 2.304 . 2.968 3.454 3.384 3.565 0.597 4 8 "[* +* * 1 * -. **2]" 1
9 1 8 GLU H 1 8 GLU HA 2.304 . 2.968 2.890 2.834 2.915 . 0 0 "[ . 1 . 2]" 1
10 1 8 GLU H 1 8 GLU QB 2.685 . 3.586 2.350 2.155 2.457 . 0 0 "[ . 1 . 2]" 1
11 1 8 GLU H 1 9 HIS H 2.501 . 3.283 2.411 2.323 2.557 . 0 0 "[ . 1 . 2]" 1
12 1 8 GLU HA 1 8 GLU QB 3.600 2.600 3.700 2.399 2.356 2.438 0.244 19 0 "[ . 1 . 2]" 1
13 1 8 GLU HA 1 9 HIS H 2.472 . 3.236 3.439 3.279 3.555 0.319 2 0 "[ . 1 . 2]" 1
14 1 8 GLU QB 1 9 HIS H 3.101 . 4.303 3.030 2.674 3.363 . 0 0 "[ . 1 . 2]" 1
15 1 9 HIS H 1 9 HIS HA 2.729 . 3.660 2.931 2.906 2.941 . 0 0 "[ . 1 . 2]" 1
16 1 9 HIS H 1 9 HIS HB2 2.639 . 3.509 2.443 2.138 2.648 . 0 0 "[ . 1 . 2]" 1
17 1 9 HIS H 1 9 HIS HB3 2.682 . 3.581 3.632 3.361 3.790 0.209 20 0 "[ . 1 . 2]" 1
18 1 9 HIS HA 1 9 HIS HB2 2.500 . 3.000 2.997 2.934 3.025 0.025 2 0 "[ . 1 . 2]" 1
19 1 9 HIS HA 1 9 HIS HB3 2.600 . 3.000 2.581 2.474 2.773 . 0 0 "[ . 1 . 2]" 1
20 1 9 HIS HA 1 10 VAL H 3.049 . 4.211 3.493 3.448 3.513 . 0 0 "[ . 1 . 2]" 1
21 1 10 VAL HA 1 11 THR H 2.391 . 3.106 2.142 2.112 2.190 . 0 0 "[ . 1 . 2]" 1
22 1 11 THR H 1 11 THR HA 2.802 . 3.783 2.946 2.940 2.949 . 0 0 "[ . 1 . 2]" 1
23 1 11 THR H 1 11 THR HB 2.498 . 3.278 3.755 3.718 3.781 0.503 20 2 "[ . 1 . - +]" 1
24 1 11 THR H 1 11 THR MG 2.887 . 3.929 2.655 2.545 2.753 . 0 0 "[ . 1 . 2]" 1
25 1 11 THR H 1 12 GLN H 2.763 . 3.717 4.469 4.436 4.517 0.800 14 20 [**********-**+******] 1
26 1 11 THR H 1 14 LEU H 3.831 2.829 4.833 3.111 2.927 3.380 . 0 0 "[ . 1 . 2]" 1
27 1 11 THR HA 1 11 THR HB 3.000 2.300 3.600 2.448 2.415 2.486 . 0 0 "[ . 1 . 2]" 1
28 1 11 THR HA 1 11 THR MG 3.000 . 3.500 2.405 2.359 2.439 . 0 0 "[ . 1 . 2]" 1
29 1 11 THR HA 1 12 GLN H 3.380 2.726 4.034 2.556 2.445 2.600 0.281 14 0 "[ . 1 . 2]" 1
30 1 11 THR HB 1 12 GLN H 2.855 . 3.874 2.053 1.940 2.221 . 0 0 "[ . 1 . 2]" 1
31 1 11 THR MG 1 12 GLN H 2.842 . 3.852 3.586 3.532 3.664 . 0 0 "[ . 1 . 2]" 1
32 1 12 GLN H 1 12 GLN HA 2.624 . 3.485 2.861 2.830 2.880 . 0 0 "[ . 1 . 2]" 1
33 1 12 GLN H 1 13 ASP H 2.657 . 3.539 2.454 2.371 2.572 . 0 0 "[ . 1 . 2]" 1
34 1 12 GLN HA 1 13 ASP H 2.346 . 3.034 3.422 3.406 3.449 0.415 18 0 "[ . 1 . 2]" 1
35 1 13 ASP H 1 13 ASP HA 2.572 . 3.399 2.892 2.873 2.909 . 0 0 "[ . 1 . 2]" 1
36 1 13 ASP H 1 13 ASP HB2 2.487 . 3.260 2.363 2.293 2.444 . 0 0 "[ . 1 . 2]" 1
37 1 13 ASP H 1 13 ASP HB3 2.660 . 3.545 3.588 3.558 3.623 0.078 1 0 "[ . 1 . 2]" 1
38 1 13 ASP HA 1 13 ASP HB2 3.400 2.500 4.100 3.023 3.010 3.036 . 0 0 "[ . 1 . 2]" 1
39 1 13 ASP HA 1 13 ASP HB3 3.400 2.500 4.100 2.540 2.485 2.582 0.015 8 0 "[ . 1 . 2]" 1
40 1 13 ASP HA 1 14 LEU H 2.448 . 3.197 3.567 3.515 3.613 0.416 15 0 "[ . 1 . 2]" 1
41 1 13 ASP HB2 1 14 LEU H 3.288 . 4.640 2.872 2.625 3.057 . 0 0 "[ . 1 . 2]" 1
42 1 13 ASP HB3 1 14 LEU H 3.003 . 4.130 3.725 3.529 3.893 . 0 0 "[ . 1 . 2]" 1
43 1 14 LEU H 1 14 LEU HA 2.674 . 3.568 2.820 2.798 2.840 . 0 0 "[ . 1 . 2]" 1
44 1 14 LEU H 1 14 LEU HB2 2.405 . 3.128 2.466 2.129 2.651 . 0 0 "[ . 1 . 2]" 1
45 1 14 LEU H 1 15 ARG H 2.728 . 3.658 2.755 2.685 2.827 . 0 0 "[ . 1 . 2]" 1
46 1 14 LEU HA 1 14 LEU HB2 3.200 2.600 3.800 2.683 2.425 3.017 0.175 4 0 "[ . 1 . 2]" 1
47 1 14 LEU HA 1 14 LEU HB3 3.200 2.400 3.800 2.865 2.544 3.036 . 0 0 "[ . 1 . 2]" 1
48 1 14 LEU HA 1 15 ARG H 3.000 2.259 3.741 3.560 3.546 3.570 . 0 0 "[ . 1 . 2]" 1
49 1 14 LEU HB2 1 16 SER H 3.577 . 5.177 5.390 4.919 5.747 0.570 7 4 "[ * . +* 1 . -2]" 1
50 1 14 LEU HB3 1 15 ARG H 2.731 . 3.663 2.898 2.479 3.536 . 0 0 "[ . 1 . 2]" 1
51 1 15 ARG H 1 15 ARG HA 2.643 . 3.516 2.799 2.777 2.827 . 0 0 "[ . 1 . 2]" 1
52 1 15 ARG H 1 15 ARG HB2 2.431 . 3.170 2.486 2.406 2.636 . 0 0 "[ . 1 . 2]" 1
53 1 15 ARG H 1 15 ARG HB3 2.503 . 3.286 3.607 3.592 3.617 0.331 16 0 "[ . 1 . 2]" 1
54 1 15 ARG HA 1 15 ARG HB2 3.500 2.500 4.200 3.027 3.021 3.033 . 0 0 "[ . 1 . 2]" 1
55 1 15 ARG HA 1 15 ARG HB3 3.500 2.500 4.200 2.521 2.441 2.555 0.059 16 0 "[ . 1 . 2]" 1
56 1 15 ARG HA 1 16 SER H 2.459 . 3.215 3.463 3.439 3.492 0.277 5 0 "[ . 1 . 2]" 1
57 1 15 ARG HB3 1 16 SER H 3.064 . 4.237 3.878 3.667 4.106 . 0 0 "[ . 1 . 2]" 1
58 1 16 SER H 1 16 SER HA 2.722 . 3.648 2.892 2.865 2.902 . 0 0 "[ . 1 . 2]" 1
59 1 16 SER H 1 16 SER HB2 2.588 . 3.425 3.623 3.609 3.632 0.207 14 0 "[ . 1 . 2]" 1
60 1 16 SER H 1 16 SER HB3 2.698 . 3.608 2.610 2.534 2.703 . 0 0 "[ . 1 . 2]" 1
61 1 16 SER HA 1 17 HIS H 2.622 . 3.481 3.514 3.480 3.538 0.057 11 0 "[ . 1 . 2]" 1
62 1 16 SER HB3 1 17 HIS H 2.924 . 3.993 3.991 3.921 4.035 0.042 13 0 "[ . 1 . 2]" 1
63 1 17 HIS H 1 17 HIS HA 2.659 . 3.543 2.892 2.876 2.907 . 0 0 "[ . 1 . 2]" 1
64 1 17 HIS H 1 17 HIS HB2 2.386 . 3.098 2.404 2.174 2.539 . 0 0 "[ . 1 . 2]" 1
65 1 17 HIS H 1 17 HIS HB3 2.393 . 3.109 3.596 3.470 3.633 0.524 9 5 "[ -* +1 * . *]" 1
66 1 17 HIS H 1 18 LEU H 2.685 . 3.586 2.374 2.290 2.546 . 0 0 "[ . 1 . 2]" 1
67 1 17 HIS HA 1 17 HIS HB2 2.800 . 3.200 3.027 2.970 3.037 . 0 0 "[ . 1 . 2]" 1
68 1 17 HIS HA 1 18 LEU H 2.619 . 3.477 3.460 3.423 3.571 0.094 14 0 "[ . 1 . 2]" 1
69 1 17 HIS HA 1 20 HIS HB2 3.800 2.800 4.000 2.804 1.901 3.103 0.899 13 4 "[** . 1 +-. 2]" 1
70 1 17 HIS HA 1 20 HIS HB3 3.600 2.600 4.000 2.465 2.045 3.809 0.555 10 3 "[ .*- + . 2]" 1
71 1 17 HIS HB2 1 18 LEU QB 3.900 2.900 4.700 4.802 4.614 5.004 0.304 14 0 "[ . 1 . 2]" 1
72 1 17 HIS HB3 1 18 LEU H 3.078 . 4.263 3.873 3.332 4.035 . 0 0 "[ . 1 . 2]" 1
73 1 18 LEU H 1 18 LEU HA 2.559 . 3.377 2.863 2.800 2.898 . 0 0 "[ . 1 . 2]" 1
74 1 18 LEU H 1 19 VAL H 2.731 . 3.663 2.468 2.357 2.655 . 0 0 "[ . 1 . 2]" 1
75 1 18 LEU HA 1 18 LEU QB 2.600 . 3.100 2.434 2.368 2.503 . 0 0 "[ . 1 . 2]" 1
76 1 18 LEU HA 1 19 VAL H 3.308 2.642 3.974 3.506 3.463 3.533 . 0 0 "[ . 1 . 2]" 1
77 1 18 LEU HA 1 21 LYS HB2 2.900 . 3.500 2.785 1.753 3.433 0.147 19 0 "[ . 1 . 2]" 1
78 1 18 LEU HA 1 21 LYS HB3 3.400 2.400 3.700 2.774 2.038 4.030 0.362 17 0 "[ . 1 . 2]" 1
79 1 19 VAL H 1 19 VAL HA 2.308 . 2.974 2.865 2.834 2.890 . 0 0 "[ . 1 . 2]" 1
80 1 19 VAL HA 1 20 HIS H 3.000 2.314 3.686 3.531 3.492 3.566 . 0 0 "[ . 1 . 2]" 1
81 1 20 HIS H 1 20 HIS HA 2.420 . 3.152 2.875 2.858 2.899 . 0 0 "[ . 1 . 2]" 1
82 1 20 HIS H 1 20 HIS HB2 3.000 2.297 3.703 2.499 2.155 2.659 0.142 1 0 "[ . 1 . 2]" 1
83 1 20 HIS H 1 20 HIS HB3 2.261 . 2.900 2.760 2.493 3.598 0.698 14 4 "[-* . 1 *+. 2]" 1
84 1 20 HIS H 1 21 LYS H 2.482 . 3.252 2.414 2.273 2.481 . 0 0 "[ . 1 . 2]" 1
85 1 20 HIS HA 1 20 HIS HD1 3.000 . 3.600 3.066 2.586 4.661 1.061 14 3 "[ * . 1 +. - 2]" 1
86 1 20 HIS HA 1 20 HIS HD2 3.100 2.100 3.700 4.149 2.236 4.620 0.920 3 15 "[ +********* -* ***]" 1
87 1 20 HIS HA 1 21 LYS H 2.579 . 3.410 3.397 3.378 3.412 0.002 19 0 "[ . 1 . 2]" 1
88 1 20 HIS HB2 1 20 HIS HD1 3.400 2.400 4.100 2.908 2.667 3.683 . 0 0 "[ . 1 . 2]" 1
89 1 20 HIS HB2 1 20 HIS HD2 3.000 . 3.600 3.642 2.880 3.850 0.250 15 0 "[ . 1 . 2]" 1
90 1 20 HIS HB3 1 20 HIS HD1 3.500 2.500 4.200 3.524 2.467 3.816 0.033 17 0 "[ . 1 . 2]" 1
91 1 20 HIS HB3 1 20 HIS HD2 2.900 . 3.500 2.994 2.702 3.963 0.463 17 0 "[ . 1 . 2]" 1
92 1 20 HIS HB3 1 21 LYS HA 3.500 2.500 4.200 4.531 4.420 4.655 0.455 14 0 "[ . 1 . 2]" 1
93 1 21 LYS H 1 21 LYS HA 2.939 . 4.019 2.914 2.904 2.923 . 0 0 "[ . 1 . 2]" 1
94 1 21 LYS H 1 21 LYS HB2 2.670 . 3.561 2.510 2.085 2.732 . 0 0 "[ . 1 . 2]" 1
95 1 21 LYS HA 1 21 LYS HB2 2.500 . 3.000 2.606 2.448 2.993 . 0 0 "[ . 1 . 2]" 1
96 1 21 LYS HA 1 21 LYS HB3 2.500 . 3.000 2.957 2.663 3.037 0.037 11 0 "[ . 1 . 2]" 1
97 1 21 LYS HA 1 22 LEU H 2.728 . 3.658 3.392 3.364 3.422 . 0 0 "[ . 1 . 2]" 1
98 1 22 LEU H 1 22 LEU HA 2.675 . 3.569 2.884 2.862 2.891 . 0 0 "[ . 1 . 2]" 1
99 1 22 LEU H 1 22 LEU HB2 2.884 . 3.924 2.314 1.928 2.714 . 0 0 "[ . 1 . 2]" 1
100 1 22 LEU H 1 22 LEU HB3 3.408 . 4.860 2.715 2.058 3.430 . 0 0 "[ . 1 . 2]" 1
101 1 22 LEU HA 1 22 LEU HB2 3.300 2.300 3.800 2.636 2.332 2.970 . 0 0 "[ . 1 . 2]" 1
102 1 22 LEU HA 1 22 LEU HB3 3.500 2.500 4.000 2.887 2.643 3.018 . 0 0 "[ . 1 . 2]" 1
103 1 23 VAL HA 1 23 VAL HB 3.000 2.200 3.600 2.959 2.481 3.044 . 0 0 "[ . 1 . 2]" 1
104 1 23 VAL HA 1 23 VAL QG . 2.800 3.600 2.180 2.147 2.354 0.653 14 18 "[-***** ******+** ***]" 1
105 1 23 VAL MG1 1 23 VAL MG2 3.500 2.600 4.200 2.070 2.055 2.081 0.545 20 20 [****************-**+] 1
106 1 24 GLN HA 1 24 GLN HB2 2.600 2.300 3.100 2.948 2.450 3.023 . 0 0 "[ . 1 . 2]" 1
107 1 25 ALA HA 1 25 ALA MB 2.900 . 3.400 2.126 2.123 2.129 . 0 0 "[ . 1 . 2]" 1
108 2 3 PRO HD2 2 3 PRO HG2 2.541 . 3.348 2.191 2.152 2.357 . 0 0 "[ . 1 . 2]" 1
109 2 3 PRO HD2 2 3 PRO HG3 2.318 . 2.990 2.589 2.564 2.923 . 0 0 "[ . 1 . 2]" 1
110 2 6 PRO HA 2 6 PRO HB3 2.641 . 3.513 2.304 2.291 2.325 . 0 0 "[ . 1 . 2]" 1
111 2 6 PRO HB2 2 6 PRO HD3 2.880 . 3.916 3.829 3.674 3.970 0.054 17 0 "[ . 1 . 2]" 1
112 2 6 PRO HB2 2 7 ASN H 2.801 . 3.782 3.277 2.370 4.064 0.282 10 0 "[ . 1 . 2]" 1
113 2 6 PRO HB3 2 6 PRO HD3 2.923 . 3.991 3.372 2.695 4.183 0.192 6 0 "[ . 1 . 2]" 1
114 2 7 ASN H 2 7 ASN HB2 2.399 . 3.118 2.760 2.374 3.573 0.455 8 0 "[ . 1 . 2]" 1
115 2 7 ASN H 2 7 ASN HB3 2.681 . 3.580 3.726 2.981 4.124 0.544 17 2 "[ . - 1 . + 2]" 1
116 2 7 ASN H 2 8 GLY H 2.946 . 4.031 3.388 1.911 4.494 0.463 16 0 "[ . 1 . 2]" 1
117 2 7 ASN HA 2 7 ASN HB2 2.409 . 3.134 2.947 2.470 3.035 . 0 0 "[ . 1 . 2]" 1
118 2 7 ASN HA 2 7 ASN HB3 2.574 . 3.402 2.597 2.488 3.035 . 0 0 "[ . 1 . 2]" 1
119 2 9 LEU H 2 9 LEU HA 2.741 . 3.680 2.901 2.268 2.947 . 0 0 "[ . 1 . 2]" 1
120 2 9 LEU H 2 9 LEU HB3 2.780 . 3.746 3.676 2.486 3.839 0.093 7 0 "[ . 1 . 2]" 1
121 2 9 LEU HA 2 9 LEU HB2 2.408 . 3.133 2.958 2.418 3.029 . 0 0 "[ . 1 . 2]" 1
122 2 9 LEU HA 2 9 LEU HB3 2.550 . 3.363 2.546 2.451 3.018 . 0 0 "[ . 1 . 2]" 1
123 2 9 LEU HA 2 10 LEU H 3.036 . 4.188 2.921 2.114 3.464 . 0 0 "[ . 1 . 2]" 1
124 2 10 LEU H 2 10 LEU HA 2.672 . 3.564 2.753 2.225 2.943 . 0 0 "[ . 1 . 2]" 1
125 2 10 LEU HA 2 11 SER H 2.324 . 2.999 3.184 2.274 3.435 0.436 17 0 "[ . 1 . 2]" 1
126 2 13 ASP H 2 13 ASP HA 2.867 . 3.894 2.941 2.930 2.949 . 0 0 "[ . 1 . 2]" 1
127 2 13 ASP H 2 13 ASP HB2 2.637 . 3.506 2.746 2.533 3.865 0.359 17 0 "[ . 1 . 2]" 1
128 2 13 ASP HA 2 13 ASP HB2 2.089 . 2.634 2.977 2.470 3.033 0.399 12 0 "[ . 1 . 2]" 1
129 2 13 ASP HA 2 16 PHE QB 2.523 . 3.319 4.322 3.634 4.985 1.666 4 18 "[***+* ********.***-*]" 1
130 2 14 GLU HA 2 14 GLU QB 2.532 . 3.089 2.388 2.327 2.432 . 0 0 "[ . 1 . 2]" 1
131 2 14 GLU HA 2 17 SER QB 2.780 . 3.257 3.551 2.262 4.932 1.675 15 9 "[ * . ** 1 **+* *-]" 1
132 2 14 GLU QB 2 15 ASP H 2.505 . 3.290 3.294 3.251 3.352 0.062 17 0 "[ . 1 . 2]" 1
133 2 15 ASP H 2 15 ASP HA 2.699 . 3.610 2.901 2.868 2.920 . 0 0 "[ . 1 . 2]" 1
134 2 15 ASP H 2 16 PHE H 2.908 . 3.965 2.401 2.286 2.579 . 0 0 "[ . 1 . 2]" 1
135 2 15 ASP HA 2 15 ASP HB2 2.678 . 3.575 2.825 2.486 3.030 . 0 0 "[ . 1 . 2]" 1
136 2 16 PHE H 2 16 PHE HA 2.534 . 3.337 2.885 2.800 2.911 . 0 0 "[ . 1 . 2]" 1
137 2 16 PHE H 2 16 PHE QB 2.499 . 3.279 2.307 2.128 2.459 . 0 0 "[ . 1 . 2]" 1
138 2 16 PHE H 2 17 SER H 2.930 . 4.003 2.375 2.259 2.657 . 0 0 "[ . 1 . 2]" 1
139 2 16 PHE HA 2 17 SER H 2.757 . 3.707 3.332 3.261 3.391 . 0 0 "[ . 1 . 2]" 1
140 2 16 PHE HA 2 19 ILE H 2.641 . 3.513 3.194 2.841 3.787 0.274 12 0 "[ . 1 . 2]" 1
141 2 16 PHE HA 2 19 ILE HB 2.489 . 3.264 2.919 2.592 3.575 0.311 11 0 "[ . 1 . 2]" 1
142 2 16 PHE HA 2 19 ILE MG 2.415 . 3.144 4.275 3.998 4.990 1.846 11 20 [**********+*****-***] 1
143 2 17 SER H 2 17 SER HA 2.553 . 3.368 2.857 2.823 2.901 . 0 0 "[ . 1 . 2]" 1
144 2 17 SER H 2 17 SER QB 2.588 . 3.425 2.511 2.376 2.646 . 0 0 "[ . 1 . 2]" 1
145 2 17 SER HA 2 17 SER QB 2.543 . 3.207 2.190 2.185 2.195 . 0 0 "[ . 1 . 2]" 1
146 2 17 SER HA 2 20 ALA MB 2.274 . 2.920 3.399 2.549 4.266 1.346 7 9 "[ **. + 1****-* 2]" 1
147 2 17 SER HA 2 21 ASP H 2.915 . 3.977 4.532 3.847 4.838 0.861 20 14 "[** ***- * * **** *+]" 1
148 2 18 SER H 2 18 SER QB 2.774 . 3.736 2.628 2.294 2.742 . 0 0 "[ . 1 . 2]" 1
149 2 18 SER H 2 18 SER HG 2.601 . 3.447 3.011 1.868 4.552 1.105 16 1 "[ . 1 .+ 2]" 1
150 2 18 SER HA 2 18 SER QB 2.359 . 3.055 2.201 2.164 2.372 . 0 0 "[ . 1 . 2]" 1
151 2 18 SER HA 2 18 SER HG 2.814 . 3.804 3.674 2.709 4.063 0.259 10 0 "[ . 1 . 2]" 1
152 2 18 SER QB 2 18 SER HG 3.284 . 4.632 2.107 2.019 2.375 . 0 0 "[ . 1 . 2]" 1
153 2 18 SER QB 2 19 ILE H 2.617 . 3.473 3.386 2.397 3.663 0.190 17 0 "[ . 1 . 2]" 1
154 2 18 SER QB 2 19 ILE MG 2.619 . 3.476 5.572 4.961 5.829 2.353 17 20 [***-************+***] 1
155 2 19 ILE H 2 19 ILE HA 2.694 . 3.601 2.898 2.837 2.906 . 0 0 "[ . 1 . 2]" 1
156 2 19 ILE H 2 19 ILE HB 2.573 . 3.400 2.471 2.362 2.694 . 0 0 "[ . 1 . 2]" 1
157 2 19 ILE H 2 19 ILE MG 2.489 . 3.264 3.801 3.754 3.853 0.589 11 19 "[-*********+**** ****]" 1
158 2 19 ILE HA 2 19 ILE HB 2.516 . 3.307 3.025 3.020 3.032 . 0 0 "[ . 1 . 2]" 1
159 2 19 ILE HA 2 19 ILE MG 1.985 . 2.477 2.520 2.351 2.590 0.113 16 0 "[ . 1 . 2]" 1
160 2 19 ILE HA 2 22 MET H 2.833 . 3.836 3.381 3.169 3.483 . 0 0 "[ . 1 . 2]" 1
161 2 19 ILE HA 2 22 MET QB 2.362 . 3.060 2.407 1.990 2.629 . 0 0 "[ . 1 . 2]" 1
162 2 19 ILE HB 2 19 ILE MG 2.007 . 2.511 2.127 2.122 2.134 . 0 0 "[ . 1 . 2]" 1
163 2 19 ILE HB 2 20 ALA H 2.804 . 3.787 2.924 2.616 3.126 . 0 0 "[ . 1 . 2]" 1
164 2 19 ILE MG 2 20 ALA H 2.959 . 4.053 3.563 3.229 3.760 . 0 0 "[ . 1 . 2]" 1
165 2 20 ALA H 2 20 ALA HA 2.700 . 3.612 2.867 2.850 2.877 . 0 0 "[ . 1 . 2]" 1
166 2 20 ALA H 2 20 ALA MB 2.654 . 3.499 2.294 2.281 2.318 . 0 0 "[ . 1 . 2]" 1
167 2 20 ALA HA 2 20 ALA MB 2.429 . 3.167 2.126 2.120 2.129 . 0 0 "[ . 1 . 2]" 1
168 2 21 ASP H 2 21 ASP HA 2.430 . 3.168 2.932 2.895 2.945 . 0 0 "[ . 1 . 2]" 1
169 2 21 ASP H 2 21 ASP HB2 2.549 . 3.361 2.551 2.328 3.744 0.383 20 0 "[ . 1 . 2]" 1
170 2 21 ASP H 2 22 MET QB 2.672 . 3.565 3.923 3.750 4.066 0.501 8 1 "[ . + 1 . 2]" 1
171 2 21 ASP HB2 2 22 MET H 2.859 . 3.881 3.514 2.945 4.292 0.411 20 0 "[ . 1 . 2]" 1
172 2 22 MET H 2 22 MET QB 2.769 . 3.262 2.274 2.140 2.351 . 0 0 "[ . 1 . 2]" 1
173 2 22 MET HA 2 22 MET QB 2.238 . 2.864 2.418 2.340 2.494 . 0 0 "[ . 1 . 2]" 1
174 2 22 MET HA 2 25 SER H 2.732 . 3.665 4.103 3.915 4.471 0.806 20 4 "[ *. 1 *- . +]" 1
175 2 22 MET QB 2 23 ASP H 2.867 . 3.894 2.822 2.644 3.003 . 0 0 "[ . 1 . 2]" 1
176 2 23 ASP H 2 23 ASP HA 2.765 . 3.721 2.897 2.867 2.917 . 0 0 "[ . 1 . 2]" 1
177 2 23 ASP HA 2 27 LEU H 2.692 . 3.598 4.476 3.998 5.854 2.256 7 19 "[*** **+**********-**]" 1
178 2 24 PHE H 2 24 PHE HA 2.491 . 3.267 2.868 2.851 2.894 . 0 0 "[ . 1 . 2]" 1
179 2 24 PHE H 2 24 PHE HB2 2.541 . 3.348 2.608 2.442 3.642 0.294 3 0 "[ . 1 . 2]" 1
180 2 24 PHE H 2 25 SER H 2.824 . 3.821 2.511 2.374 2.603 . 0 0 "[ . 1 . 2]" 1
181 2 24 PHE HA 2 24 PHE HB2 2.077 . 2.616 2.473 2.318 2.527 . 0 0 "[ . 1 . 2]" 1
182 2 25 SER H 2 25 SER HA 2.531 . 3.332 2.884 2.815 2.893 . 0 0 "[ . 1 . 2]" 1
183 2 26 ALA H 2 26 ALA HA 2.663 . 3.550 2.892 2.877 2.901 . 0 0 "[ . 1 . 2]" 1
184 2 26 ALA H 2 27 LEU H 2.519 . 3.312 2.387 2.319 2.427 . 0 0 "[ . 1 . 2]" 1
185 2 27 LEU H 2 27 LEU HA 2.892 . 3.938 2.881 2.867 2.894 . 0 0 "[ . 1 . 2]" 1
186 2 27 LEU H 2 27 LEU HB2 3.153 . 4.396 2.325 2.010 2.428 . 0 0 "[ . 1 . 2]" 1
187 2 27 LEU H 2 27 LEU HB3 2.997 . 4.120 3.489 2.621 3.582 . 0 0 "[ . 1 . 2]" 1
188 2 27 LEU H 2 27 LEU QD 3.005 . 4.134 3.258 2.958 3.697 . 0 0 "[ . 1 . 2]" 1
189 2 27 LEU HA 2 27 LEU HB2 2.770 . 3.729 2.974 2.536 3.014 . 0 0 "[ . 1 . 2]" 1
190 2 27 LEU HA 2 27 LEU HB3 2.666 . 3.554 2.557 2.463 2.991 . 0 0 "[ . 1 . 2]" 1
191 2 27 LEU HA 2 27 LEU QD 2.742 . 3.682 2.142 2.052 2.445 . 0 0 "[ . 1 . 2]" 1
192 2 27 LEU HB2 2 27 LEU QD 2.804 . 3.787 2.248 2.103 2.303 . 0 0 "[ . 1 . 2]" 1
193 2 27 LEU HB3 2 27 LEU QD 2.873 . 3.905 2.130 2.082 2.264 . 0 0 "[ . 1 . 2]" 1
194 2 28 LEU HA 2 28 LEU HB2 2.292 . 2.949 2.919 2.405 3.022 0.073 5 0 "[ . 1 . 2]" 1
195 2 28 LEU HA 2 28 LEU HB3 2.275 . 2.922 2.632 2.490 3.019 0.097 6 0 "[ . 1 . 2]" 1
196 2 28 LEU HA 2 29 SER H 2.293 . 2.950 3.469 3.389 3.512 0.562 15 16 "[******** ** *+***-2]" 1
197 2 28 LEU HB2 2 29 SER H 2.759 . 3.711 3.039 2.532 4.286 0.575 20 1 "[ . 1 . +]" 1
198 2 29 SER H 2 29 SER HA 2.670 . 3.561 2.868 2.852 2.874 . 0 0 "[ . 1 . 2]" 1
199 2 30 GLN HA 2 30 GLN QB 2.232 . 2.771 2.386 2.297 2.435 . 0 0 "[ . 1 . 2]" 1
200 2 30 GLN HA 2 30 GLN HG2 2.833 . 3.836 3.017 2.417 3.839 0.003 2 0 "[ . 1 . 2]" 1
201 2 30 GLN QB 2 30 GLN HG2 1.952 . 2.428 2.304 2.144 2.381 . 0 0 "[ . 1 . 2]" 1
202 2 30 GLN QB 2 31 ILE H 2.581 . 3.324 3.133 2.888 3.274 . 0 0 "[ . 1 . 2]" 1
203 2 31 ILE H 2 31 ILE HA 2.782 . 3.749 2.936 2.920 2.947 . 0 0 "[ . 1 . 2]" 1
204 2 32 SER HA 2 32 SER HB2 2.227 . 2.847 2.469 2.429 2.498 . 0 0 "[ . 1 . 2]" 1
205 2 32 SER HA 2 32 SER HB3 2.284 . 2.936 2.450 2.420 2.496 . 0 0 "[ . 1 . 2]" 1
206 2 33 SER H 2 33 SER HA 2.334 . 3.015 2.705 2.257 2.948 . 0 0 "[ . 1 . 2]" 1
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