NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
486587 |
2ksg   |
16817 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ksg
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 334
_Distance_constraint_stats_list.Viol_count 945
_Distance_constraint_stats_list.Viol_total 6845.947
_Distance_constraint_stats_list.Viol_max 1.789
_Distance_constraint_stats_list.Viol_rms 0.1816
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0512
_Distance_constraint_stats_list.Viol_average_violations_only 0.3622
_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 SER 2.747 1.470 5 1 "[ + 1 . 2]"
1 3 LEU 22.975 1.426 15 12 "[ * *-* * ***+ ** *]"
1 4 LEU 13.793 1.470 5 7 "[** + **- . *]"
1 5 GLU 9.067 1.232 16 6 "[ - . * *1 * .+ *]"
1 6 LYS 3.906 0.672 12 2 "[ . 1 + . -]"
1 7 GLY 23.234 1.426 15 10 "[ .** **-**+ * *]"
1 8 LEU 22.388 1.232 16 12 "[**- * * *1* * .+** *]"
1 9 ASP 11.343 1.170 2 7 "[*+ ** 1- . * *2]"
1 10 GLY 6.500 1.177 17 3 "[ *- 1 . + 2]"
1 11 ALA 4.482 1.054 5 3 "[ + 1 -. *]"
1 12 LYS 14.079 1.054 5 7 "[* *+ 1 *.- **2]"
1 13 LYS 29.396 1.509 16 13 "[* ** ***** **+ **]"
1 14 ALA 4.400 1.025 16 4 "[ . * 1* -.+ 2]"
1 15 VAL 6.845 1.063 8 5 "[ . +*1* *- 2]"
1 16 GLY 15.372 1.509 16 8 "[* *. ** -.+ * *]"
1 17 GLY 39.586 1.502 20 19 "[*************** **-+]"
1 18 LEU 27.612 1.242 7 13 "[* **.*+ *1 *** **-*]"
1 19 GLY 7.947 1.075 3 4 "[ + .- 1 *. * 2]"
1 20 LYS 32.779 1.502 20 16 "[******-* ****** * +]"
1 21 LEU 15.126 1.034 11 6 "[ . * 1+** * -2]"
1 22 GLY 21.408 1.789 4 10 "[ +* ** 1 * **- **2]"
1 23 LYS 22.749 1.789 4 11 "[* +* ** 1 ****- * 2]"
1 24 ASP 15.879 1.034 11 5 "[* . * -+ . *]"
1 25 ALA 25.769 1.414 11 7 "[* * . - *1+ * .* 2]"
1 26 VAL 3.569 0.733 10 3 "[- * + . 2]"
1 27 GLU 41.917 1.414 11 18 "[******* *-+** ******]"
1 28 ASP 15.309 1.391 2 6 "[ +* . * *1 .* -]"
1 29 LEU 20.683 1.030 1 9 "[+ . *** *. -***]"
1 30 GLU 11.547 1.314 16 6 "[ * * * .+- *]"
1 31 SER 25.764 1.034 7 18 "[ *-***+ ************]"
1 32 VAL 9.882 1.391 2 5 "[ + . * -. * *]"
1 33 GLY 7.812 1.314 16 4 "[ .- 1 *+* 2]"
1 34 LYS 10.146 1.195 17 7 "[** .- 1 *. +**2]"
1 35 GLY 4.024 0.950 17 3 "[ . * *. + 2]"
1 36 ALA 13.337 1.195 17 6 "[* .- 1 * +**2]"
1 37 VAL 9.444 0.780 14 5 "[ * * - 1 +.* 2]"
1 38 HIS 7.879 0.934 2 3 "[ + . 1 . * -]"
1 39 ASP 13.237 0.950 17 7 "[ * *-* 1 *.*+ 2]"
1 40 VAL 5.718 0.907 2 3 "[ + - 1 *. 2]"
1 41 LYS 5.303 0.934 2 4 "[ + * 1 . * -]"
1 42 ASP 2.211 1.622 5 1 "[ + 1 . 2]"
1 43 VAL 4.776 1.321 15 5 "[ ** 1* + - 2]"
1 44 LEU 16.051 1.051 1 14 "[+** *** 1** -** ***]"
1 45 ASP 8.383 1.622 5 2 "[ + 1 * . 2]"
1 46 SER 12.853 1.321 15 10 "[** * * *1** -+ *]"
1 47 VAL 6.051 0.890 12 3 "[* . -1 + . 2]"
1 48 LEU 2.018 0.304 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 2 SER H 1 3 LEU H 5.000 . 5.000 4.034 2.362 4.560 . 0 0 "[ . 1 . 2]" 1
2 1 2 SER HA 1 3 LEU H 3.200 . 3.200 2.388 2.121 3.567 0.367 10 0 "[ . 1 . 2]" 1
3 1 2 SER HA 1 4 LEU H 4.700 . 4.700 4.101 3.255 6.170 1.470 5 1 "[ + 1 . 2]" 1
4 1 2 SER QB 1 3 LEU H 3.700 . 3.700 3.298 2.299 3.898 0.198 11 0 "[ . 1 . 2]" 1
5 1 3 LEU H 1 3 LEU QB 3.200 . 3.200 2.517 2.197 3.152 . 0 0 "[ . 1 . 2]" 1
6 1 3 LEU H 1 4 LEU H 3.800 . 3.800 2.655 1.786 4.588 0.788 5 1 "[ + 1 . 2]" 1
7 1 3 LEU H 1 7 GLY H 5.100 . 5.100 5.404 3.977 6.526 1.426 15 8 "[ .-* * ** + * *]" 1
8 1 3 LEU H 1 8 LEU H 5.500 . 5.500 5.553 3.774 6.522 1.022 20 5 "[ * - 1 * . * +]" 1
9 1 3 LEU QB 1 7 GLY H 5.300 . 5.300 5.094 3.630 6.588 1.288 20 4 "[ . * * -. +]" 1
10 1 4 LEU H 1 4 LEU QB 2.900 . 2.900 2.562 2.142 3.226 0.326 19 0 "[ . 1 . 2]" 1
11 1 4 LEU H 1 7 GLY H 5.000 . 5.000 4.225 3.132 5.974 0.974 10 3 "[ . + - . *]" 1
12 1 4 LEU H 1 8 LEU QB 5.400 . 5.400 4.768 2.748 6.567 1.167 1 3 "[+- . 1* . 2]" 1
13 1 4 LEU HA 1 5 GLU H 3.500 . 3.500 2.936 2.125 3.576 0.076 2 0 "[ . 1 . 2]" 1
14 1 4 LEU QB 1 5 GLU H 3.300 . 3.300 2.555 1.788 3.561 0.261 20 0 "[ . 1 . 2]" 1
15 1 4 LEU QB 1 6 LYS H 4.600 . 4.600 3.665 2.376 4.992 0.392 5 0 "[ . 1 . 2]" 1
16 1 4 LEU QB 1 7 GLY H 5.200 . 5.200 4.209 1.956 6.542 1.342 11 3 "[ . -+ . *]" 1
17 1 5 GLU H 1 5 GLU QB 3.200 . 3.200 2.542 2.062 3.356 0.156 20 0 "[ . 1 . 2]" 1
18 1 5 GLU H 1 5 GLU QG 3.800 . 3.800 2.708 1.675 4.080 0.280 10 0 "[ . 1 . 2]" 1
19 1 5 GLU H 1 6 LYS H 3.600 . 3.600 2.781 2.188 3.882 0.282 20 0 "[ . 1 . 2]" 1
20 1 5 GLU H 1 6 LYS QB 5.500 . 5.500 4.839 4.283 6.126 0.626 20 1 "[ . 1 . +]" 1
21 1 5 GLU H 1 7 GLY H 5.500 . 5.500 4.138 3.290 6.158 0.658 12 1 "[ . 1 + . 2]" 1
22 1 5 GLU HA 1 8 LEU H 4.800 . 4.800 4.763 3.593 6.032 1.232 16 4 "[ - . * *1 .+ 2]" 1
23 1 5 GLU QB 1 6 LYS H 3.700 . 3.700 2.944 1.892 3.931 0.231 7 0 "[ . 1 . 2]" 1
24 1 5 GLU QG 1 6 LYS H 5.000 . 5.000 3.584 1.811 4.772 . 0 0 "[ . 1 . 2]" 1
25 1 6 LYS H 1 6 LYS QB 3.200 . 3.200 2.534 2.171 3.421 0.221 10 0 "[ . 1 . 2]" 1
26 1 6 LYS H 1 6 LYS QG 4.400 . 4.400 3.085 1.791 4.236 0.009 20 0 "[ . 1 . 2]" 1
27 1 6 LYS H 1 7 GLY H 3.600 . 3.600 2.729 1.927 4.272 0.672 12 1 "[ . 1 + . 2]" 1
28 1 6 LYS H 1 8 LEU H 5.400 . 5.400 4.536 3.009 5.559 0.159 15 0 "[ . 1 . 2]" 1
29 1 6 LYS QB 1 7 GLY H 3.900 . 3.900 3.236 1.830 4.044 0.144 20 0 "[ . 1 . 2]" 1
30 1 6 LYS QG 1 7 GLY H 5.500 . 5.500 4.125 3.132 4.786 . 0 0 "[ . 1 . 2]" 1
31 1 7 GLY H 1 8 LEU QB 5.400 . 5.400 4.133 3.205 4.988 . 0 0 "[ . 1 . 2]" 1
32 1 7 GLY QA 1 8 LEU H 3.500 . 3.500 2.649 2.266 2.913 . 0 0 "[ . 1 . 2]" 1
33 1 8 LEU H 1 8 LEU QB 3.200 . 3.200 2.378 2.136 3.283 0.083 9 0 "[ . 1 . 2]" 1
34 1 8 LEU H 1 8 LEU HG 4.900 . 4.900 4.297 1.998 4.834 . 0 0 "[ . 1 . 2]" 1
35 1 8 LEU H 1 9 ASP HA 5.500 . 5.500 5.052 4.472 5.597 0.097 7 0 "[ . 1 . 2]" 1
36 1 8 LEU HA 1 10 GLY H 4.500 . 4.500 4.339 3.289 5.677 1.177 17 2 "[ - 1 . + 2]" 1
37 1 8 LEU QB 1 9 ASP H 3.800 . 3.800 2.908 1.845 3.948 0.148 17 0 "[ . 1 . 2]" 1
38 1 8 LEU HG 1 9 ASP H 4.300 . 4.300 4.109 2.634 5.470 1.170 2 1 "[ + . 1 . 2]" 1
39 1 9 ASP H 1 9 ASP HB2 3.800 . 3.800 2.823 2.393 3.628 . 0 0 "[ . 1 . 2]" 1
40 1 9 ASP H 1 9 ASP QB 3.100 . 3.100 2.377 2.223 2.647 . 0 0 "[ . 1 . 2]" 1
41 1 9 ASP H 1 9 ASP HB3 3.800 . 3.800 2.813 2.312 3.629 . 0 0 "[ . 1 . 2]" 1
42 1 9 ASP H 1 10 GLY H 3.400 . 3.400 2.643 2.075 4.389 0.989 17 1 "[ . 1 . + 2]" 1
43 1 9 ASP HA 1 11 ALA H 5.100 . 5.100 3.978 3.089 4.899 . 0 0 "[ . 1 . 2]" 1
44 1 9 ASP HA 1 12 LYS H 4.300 . 4.300 3.826 3.175 5.100 0.800 19 2 "[ -. 1 . +2]" 1
45 1 9 ASP HA 1 13 LYS H 5.500 . 5.500 5.058 3.182 6.449 0.949 1 4 "[+ * 1- . *2]" 1
46 1 9 ASP QB 1 10 GLY H 3.700 . 3.700 2.960 2.231 3.841 0.141 17 0 "[ . 1 . 2]" 1
47 1 9 ASP QB 1 11 ALA H 5.300 . 5.300 4.561 2.627 5.171 . 0 0 "[ . 1 . 2]" 1
48 1 9 ASP HB2 1 10 GLY H 4.200 . 4.200 3.663 2.535 4.287 0.087 17 0 "[ . 1 . 2]" 1
49 1 9 ASP HB3 1 10 GLY H 4.200 . 4.200 3.383 2.250 4.337 0.137 17 0 "[ . 1 . 2]" 1
50 1 10 GLY H 1 11 ALA H 3.400 . 3.400 2.643 1.857 3.615 0.215 4 0 "[ . 1 . 2]" 1
51 1 10 GLY H 1 11 ALA MB 4.900 . 4.900 4.311 3.559 4.994 0.094 4 0 "[ . 1 . 2]" 1
52 1 10 GLY QA 1 11 ALA H 3.400 . 3.400 2.795 2.377 2.920 . 0 0 "[ . 1 . 2]" 1
53 1 10 GLY QA 1 12 LYS H 4.300 . 4.300 3.773 3.426 4.621 0.321 19 0 "[ . 1 . 2]" 1
54 1 10 GLY QA 1 13 LYS H 4.200 . 4.200 3.603 2.938 5.257 1.057 4 1 "[ +. 1 . 2]" 1
55 1 11 ALA H 1 11 ALA MB 3.000 . 3.000 2.307 2.215 2.827 . 0 0 "[ . 1 . 2]" 1
56 1 11 ALA H 1 12 LYS H 3.100 . 3.100 2.486 1.878 2.849 . 0 0 "[ . 1 . 2]" 1
57 1 11 ALA H 1 12 LYS QB 5.300 . 5.300 4.516 3.766 5.127 . 0 0 "[ . 1 . 2]" 1
58 1 11 ALA H 1 12 LYS QD 5.200 . 5.200 4.248 2.086 6.254 1.054 5 1 "[ + 1 . 2]" 1
59 1 11 ALA H 1 13 LYS H 4.700 . 4.700 3.980 2.717 4.388 . 0 0 "[ . 1 . 2]" 1
60 1 11 ALA H 1 13 LYS QB 5.500 . 5.500 5.101 3.426 6.366 0.866 20 2 "[ . 1 -. +]" 1
61 1 11 ALA MB 1 12 LYS H 3.600 . 3.600 2.885 2.293 3.599 . 0 0 "[ . 1 . 2]" 1
62 1 12 LYS H 1 12 LYS QB 3.100 . 3.100 2.491 2.183 3.011 . 0 0 "[ . 1 . 2]" 1
63 1 12 LYS H 1 12 LYS QD 3.700 . 3.700 2.861 1.835 4.573 0.873 5 1 "[ + 1 . 2]" 1
64 1 12 LYS H 1 12 LYS QG 3.800 . 3.800 3.009 2.181 4.070 0.270 20 0 "[ . 1 . 2]" 1
65 1 12 LYS H 1 13 LYS H 3.500 . 3.500 2.385 1.908 2.613 . 0 0 "[ . 1 . 2]" 1
66 1 12 LYS QB 1 13 LYS H 3.300 . 3.300 3.057 2.175 3.812 0.512 16 1 "[ . 1 .+ 2]" 1
67 1 12 LYS QB 1 16 GLY H 5.500 . 5.500 5.394 3.042 6.348 0.848 4 5 "[* +. 1 -.* * 2]" 1
68 1 12 LYS QD 1 13 LYS H 4.900 . 4.900 4.361 2.973 5.900 1.000 5 1 "[ + 1 . 2]" 1
69 1 13 LYS H 1 13 LYS QB 3.500 . 3.500 2.523 2.096 3.320 . 0 0 "[ . 1 . 2]" 1
70 1 13 LYS H 1 13 LYS QD 4.100 . 4.100 3.766 2.220 4.384 0.284 7 0 "[ . 1 . 2]" 1
71 1 13 LYS H 1 13 LYS QG 4.200 . 4.200 3.569 2.194 4.481 0.281 4 0 "[ . 1 . 2]" 1
72 1 13 LYS H 1 14 ALA H 3.300 . 3.300 2.600 2.058 4.144 0.844 16 1 "[ . 1 .+ 2]" 1
73 1 13 LYS H 1 16 GLY H 5.500 . 5.500 5.040 3.910 6.512 1.012 20 2 "[ . 1- . +]" 1
74 1 13 LYS HA 1 16 GLY H 4.500 . 4.500 3.908 2.956 6.009 1.509 16 2 "[ . 1 .+ -]" 1
75 1 13 LYS QB 1 14 ALA H 4.100 . 4.100 3.172 2.438 4.032 . 0 0 "[ . 1 . 2]" 1
76 1 13 LYS QB 1 15 VAL H 4.600 . 4.600 4.824 4.234 5.663 1.063 8 4 "[ . +*1 *- 2]" 1
77 1 13 LYS QB 1 16 GLY H 5.500 . 5.500 5.057 4.217 5.928 0.428 10 0 "[ . 1 . 2]" 1
78 1 13 LYS QD 1 14 ALA H 4.900 . 4.900 4.368 3.042 5.464 0.564 7 2 "[ . + 1 -. 2]" 1
79 1 13 LYS QG 1 16 GLY H 5.500 . 5.500 5.431 4.557 6.262 0.762 10 2 "[ . + . -]" 1
80 1 14 ALA H 1 14 ALA MB 2.900 . 2.900 2.323 2.225 2.905 0.005 20 0 "[ . 1 . 2]" 1
81 1 14 ALA H 1 15 VAL H 3.200 . 3.200 2.674 2.251 4.070 0.870 11 1 "[ . 1+ . 2]" 1
82 1 14 ALA HA 1 16 GLY H 5.100 . 5.100 4.469 3.471 6.125 1.025 16 1 "[ . 1 .+ 2]" 1
83 1 14 ALA MB 1 15 VAL H 3.800 . 3.800 2.863 2.191 3.686 . 0 0 "[ . 1 . 2]" 1
84 1 14 ALA MB 1 16 GLY H 5.500 . 5.500 4.441 3.435 5.549 0.049 11 0 "[ . 1 . 2]" 1
85 1 15 VAL H 1 15 VAL HB 3.800 . 3.800 3.040 2.475 3.992 0.192 20 0 "[ . 1 . 2]" 1
86 1 15 VAL HB 1 16 GLY H 4.400 . 4.400 3.652 2.142 4.463 0.063 11 0 "[ . 1 . 2]" 1
87 1 16 GLY QA 1 17 GLY H 3.000 . 3.000 2.648 2.152 2.932 . 0 0 "[ . 1 . 2]" 1
88 1 17 GLY H 1 18 LEU HA 4.600 . 4.600 5.102 4.345 5.647 1.047 14 9 "[* *. * 1 *+. **-*]" 1
89 1 17 GLY H 1 18 LEU QB 4.900 . 4.900 5.012 4.175 6.142 1.242 7 6 "[ . + -1 **. ** 2]" 1
90 1 17 GLY H 1 20 LYS H 5.100 . 5.100 5.166 4.210 6.527 1.427 20 6 "[ * .* * 1*- . +]" 1
91 1 17 GLY H 1 20 LYS QB 5.000 . 5.000 5.024 2.652 6.502 1.502 20 5 "[ * *. 1 *-. +]" 1
92 1 17 GLY H 1 20 LYS QG 5.100 . 5.100 5.256 3.859 6.529 1.429 14 8 "[- ** * * +* * 2]" 1
93 1 17 GLY QA 1 18 LEU H 3.400 . 3.400 2.568 2.096 2.915 . 0 0 "[ . 1 . 2]" 1
94 1 18 LEU H 1 18 LEU QB 3.000 . 3.000 2.669 2.244 3.319 0.319 3 0 "[ . 1 . 2]" 1
95 1 18 LEU H 1 18 LEU HG 3.700 . 3.700 2.919 1.795 4.513 0.813 6 2 "[- .+ 1 . 2]" 1
96 1 18 LEU H 1 19 GLY H 3.600 . 3.600 2.817 2.093 4.274 0.674 3 2 "[ + .- 1 . 2]" 1
97 1 18 LEU H 1 20 LYS H 4.300 . 4.300 4.155 2.884 5.408 1.108 14 3 "[ . - 1 +* 2]" 1
98 1 18 LEU HA 1 19 GLY H 3.600 . 3.600 3.226 2.180 3.575 . 0 0 "[ . 1 . 2]" 1
99 1 18 LEU QB 1 19 GLY H 3.900 . 3.900 3.160 1.775 4.006 0.106 17 0 "[ . 1 . 2]" 1
100 1 18 LEU HG 1 19 GLY H 4.300 . 4.300 3.994 1.787 5.224 0.924 18 2 "[ . 1 -. + 2]" 1
101 1 19 GLY H 1 19 GLY QA 2.800 . 2.800 2.321 2.195 2.493 . 0 0 "[ . 1 . 2]" 1
102 1 19 GLY H 1 20 LYS H 3.600 . 3.600 2.663 2.009 4.013 0.413 3 0 "[ . 1 . 2]" 1
103 1 19 GLY H 1 20 LYS QG 5.500 . 5.500 4.580 2.899 6.575 1.075 3 1 "[ + . 1 . 2]" 1
104 1 19 GLY QA 1 20 LYS H 3.200 . 3.200 2.679 2.173 2.913 . 0 0 "[ . 1 . 2]" 1
105 1 20 LYS H 1 20 LYS QB 3.200 . 3.200 2.617 2.236 3.390 0.190 13 0 "[ . 1 . 2]" 1
106 1 20 LYS H 1 20 LYS QG 3.900 . 3.900 3.082 1.724 4.195 0.295 17 0 "[ . 1 . 2]" 1
107 1 20 LYS HA 1 23 LYS H 5.300 . 5.300 4.610 3.415 5.772 0.472 7 0 "[ . 1 . 2]" 1
108 1 20 LYS QB 1 21 LEU H 3.700 . 3.700 3.173 1.891 4.033 0.333 14 0 "[ . 1 . 2]" 1
109 1 20 LYS QG 1 21 LEU H 4.500 . 4.500 3.866 1.786 4.805 0.305 9 0 "[ . 1 . 2]" 1
110 1 21 LEU H 1 21 LEU QB 3.200 . 3.200 2.646 2.190 3.419 0.219 18 0 "[ . 1 . 2]" 1
111 1 21 LEU H 1 21 LEU HG 3.600 . 3.600 3.048 1.883 4.527 0.927 13 1 "[ . 1 + . 2]" 1
112 1 21 LEU H 1 22 GLY H 3.500 . 3.500 3.161 2.182 4.516 1.016 8 4 "[ . + 1 * * -2]" 1
113 1 21 LEU H 1 23 LYS H 4.600 . 4.600 4.309 3.080 5.035 0.435 11 0 "[ . 1 . 2]" 1
114 1 21 LEU H 1 24 ASP H 5.500 . 5.500 4.840 3.369 5.734 0.234 7 0 "[ . 1 . 2]" 1
115 1 21 LEU H 1 24 ASP QB 5.500 . 5.500 4.957 2.805 6.534 1.034 11 1 "[ . 1+ . 2]" 1
116 1 21 LEU HA 1 22 GLY H 3.400 . 3.400 3.092 2.118 3.584 0.184 7 0 "[ . 1 . 2]" 1
117 1 21 LEU HA 1 23 LYS H 5.500 . 5.500 3.938 3.122 4.920 . 0 0 "[ . 1 . 2]" 1
118 1 21 LEU HA 1 24 ASP H 4.300 . 4.300 3.576 2.857 4.778 0.478 7 0 "[ . 1 . 2]" 1
119 1 21 LEU QB 1 22 GLY H 4.200 . 4.200 3.225 2.484 3.844 . 0 0 "[ . 1 . 2]" 1
120 1 21 LEU HG 1 22 GLY H 5.000 . 5.000 4.309 2.073 5.278 0.278 17 0 "[ . 1 . 2]" 1
121 1 22 GLY H 1 23 LYS HA 5.100 . 5.100 5.166 4.627 5.583 0.483 16 0 "[ . 1 . 2]" 1
122 1 22 GLY H 1 23 LYS QG 4.300 . 4.300 4.735 3.752 6.089 1.789 4 9 "[ +* ** 1 * **- * 2]" 1
123 1 22 GLY H 1 24 ASP H 4.900 . 4.900 3.636 2.505 4.861 . 0 0 "[ . 1 . 2]" 1
124 1 22 GLY H 1 24 ASP QB 5.500 . 5.500 4.631 2.827 5.694 0.194 11 0 "[ . 1 . 2]" 1
125 1 22 GLY QA 1 23 LYS H 3.100 . 3.100 2.726 2.489 2.921 . 0 0 "[ . 1 . 2]" 1
126 1 22 GLY QA 1 24 ASP H 4.200 . 4.200 3.924 3.157 4.614 0.414 10 0 "[ . 1 . 2]" 1
127 1 23 LYS H 1 23 LYS QB 3.000 . 3.000 2.557 2.300 3.038 0.038 6 0 "[ . 1 . 2]" 1
128 1 23 LYS H 1 23 LYS QD 4.400 . 4.400 3.756 2.282 4.664 0.264 7 0 "[ . 1 . 2]" 1
129 1 23 LYS H 1 23 LYS QG 3.900 . 3.900 2.711 1.798 4.453 0.553 4 1 "[ +. 1 . 2]" 1
130 1 23 LYS H 1 24 ASP H 3.400 . 3.400 2.221 1.894 2.747 . 0 0 "[ . 1 . 2]" 1
131 1 23 LYS H 1 24 ASP HA 5.200 . 5.200 4.726 4.041 5.339 0.139 16 0 "[ . 1 . 2]" 1
132 1 23 LYS H 1 24 ASP QB 5.300 . 5.300 4.098 3.452 4.767 . 0 0 "[ . 1 . 2]" 1
133 1 23 LYS QB 1 24 ASP H 3.600 . 3.600 3.109 2.284 3.798 0.198 11 0 "[ . 1 . 2]" 1
134 1 23 LYS QD 1 24 ASP H 4.900 . 4.900 4.269 2.115 5.304 0.404 3 0 "[ . 1 . 2]" 1
135 1 23 LYS QD 1 25 ALA H 5.500 . 5.500 5.345 4.024 6.544 1.044 1 3 "[+ . - 1 * . 2]" 1
136 1 23 LYS QG 1 24 ASP H 4.500 . 4.500 3.831 2.485 4.587 0.087 14 0 "[ . 1 . 2]" 1
137 1 24 ASP H 1 24 ASP QB 3.000 . 3.000 2.443 2.218 3.046 0.046 11 0 "[ . 1 . 2]" 1
138 1 24 ASP H 1 25 ALA H 3.500 . 3.500 2.834 2.179 4.313 0.813 1 1 "[+ . 1 . 2]" 1
139 1 24 ASP H 1 26 VAL H 5.500 . 5.500 4.268 3.778 6.089 0.589 1 1 "[+ . 1 . 2]" 1
140 1 24 ASP H 1 27 GLU QB 5.500 . 5.500 5.600 4.490 6.517 1.017 20 4 "[ . * -* . +]" 1
141 1 24 ASP HA 1 27 GLU H 4.700 . 4.700 3.713 3.014 4.492 . 0 0 "[ . 1 . 2]" 1
142 1 24 ASP QB 1 25 ALA H 3.900 . 3.900 2.966 2.260 4.034 0.134 10 0 "[ . 1 . 2]" 1
143 1 24 ASP QB 1 27 GLU H 5.500 . 5.500 5.136 4.439 6.005 0.505 10 1 "[ . + . 2]" 1
144 1 25 ALA H 1 25 ALA MB 3.100 . 3.100 2.306 2.219 2.904 . 0 0 "[ . 1 . 2]" 1
145 1 25 ALA H 1 26 VAL H 3.400 . 3.400 2.561 1.803 3.577 0.177 11 0 "[ . 1 . 2]" 1
146 1 25 ALA H 1 26 VAL HA 5.500 . 5.500 5.112 4.432 5.472 . 0 0 "[ . 1 . 2]" 1
147 1 25 ALA H 1 26 VAL HB 5.500 . 5.500 4.879 4.098 5.484 . 0 0 "[ . 1 . 2]" 1
148 1 25 ALA H 1 27 GLU H 4.100 . 4.100 4.095 2.523 5.514 1.414 11 2 "[ . - 1+ . 2]" 1
149 1 25 ALA H 1 27 GLU QB 5.500 . 5.500 5.257 3.443 6.486 0.986 11 1 "[ . 1+ . 2]" 1
150 1 25 ALA H 1 28 ASP H 5.400 . 5.400 5.280 3.651 6.528 1.128 7 2 "[ . + -1 . 2]" 1
151 1 25 ALA HA 1 28 ASP H 4.000 . 4.000 3.971 3.335 5.278 1.278 3 4 "[ + . - *1 .* 2]" 1
152 1 25 ALA MB 1 26 VAL H 3.400 . 3.400 2.861 2.309 3.711 0.311 11 0 "[ . 1 . 2]" 1
153 1 25 ALA MB 1 27 GLU H 4.500 . 4.500 4.610 4.208 5.423 0.923 11 1 "[ . 1+ . 2]" 1
154 1 25 ALA MB 1 28 ASP H 5.000 . 5.000 4.901 4.356 5.802 0.802 3 3 "[ + . -1 .* 2]" 1
155 1 26 VAL H 1 26 VAL HB 3.100 . 3.100 2.659 2.501 3.120 0.020 3 0 "[ . 1 . 2]" 1
156 1 26 VAL H 1 27 GLU H 3.500 . 3.500 2.434 1.826 2.899 . 0 0 "[ . 1 . 2]" 1
157 1 26 VAL HA 1 28 ASP H 5.000 . 5.000 4.079 3.372 4.862 . 0 0 "[ . 1 . 2]" 1
158 1 26 VAL HA 1 29 LEU H 4.000 . 4.000 3.666 3.308 4.238 0.238 18 0 "[ . 1 . 2]" 1
159 1 26 VAL HA 1 30 GLU H 4.800 . 4.800 4.537 3.994 5.533 0.733 10 2 "[ - + . 2]" 1
160 1 27 GLU H 1 27 GLU QB 2.900 . 2.900 2.435 2.099 2.915 0.015 10 0 "[ . 1 . 2]" 1
161 1 27 GLU H 1 27 GLU HG2 4.100 . 4.100 3.089 1.998 4.190 0.090 4 0 "[ . 1 . 2]" 1
162 1 27 GLU H 1 27 GLU QG 3.500 . 3.500 2.502 1.775 3.839 0.339 4 0 "[ . 1 . 2]" 1
163 1 27 GLU H 1 27 GLU HG3 4.100 . 4.100 3.135 1.781 4.511 0.411 19 0 "[ . 1 . 2]" 1
164 1 27 GLU H 1 28 ASP H 3.400 . 3.400 2.698 2.362 3.348 . 0 0 "[ . 1 . 2]" 1
165 1 27 GLU H 1 28 ASP HB2 5.500 . 5.500 4.990 4.219 5.497 . 0 0 "[ . 1 . 2]" 1
166 1 27 GLU H 1 28 ASP HB3 5.500 . 5.500 4.875 4.620 5.179 . 0 0 "[ . 1 . 2]" 1
167 1 27 GLU H 1 29 LEU QB 5.500 . 5.500 5.544 4.607 6.530 1.030 1 4 "[+ . 1 - . **2]" 1
168 1 27 GLU H 1 31 SER H 5.500 . 5.500 6.065 5.143 6.534 1.034 7 14 "[ *-***+ *1 ** *****2]" 1
169 1 27 GLU HA 1 31 SER H 3.800 . 3.800 4.010 2.466 4.745 0.945 18 6 "[ - *.* *1 * . + 2]" 1
170 1 27 GLU QB 1 28 ASP H 3.700 . 3.700 2.951 2.244 3.864 0.164 7 0 "[ . 1 . 2]" 1
171 1 27 GLU QB 1 29 LEU H 5.200 . 5.200 4.859 4.423 5.405 0.205 18 0 "[ . 1 . 2]" 1
172 1 27 GLU HG2 1 28 ASP H 5.500 . 5.500 4.514 2.606 5.348 . 0 0 "[ . 1 . 2]" 1
173 1 27 GLU HG3 1 28 ASP H 5.500 . 5.500 4.479 1.874 5.288 . 0 0 "[ . 1 . 2]" 1
174 1 28 ASP H 1 28 ASP HB2 3.500 . 3.500 2.624 2.367 3.540 0.040 7 0 "[ . 1 . 2]" 1
175 1 28 ASP H 1 28 ASP QB 3.000 . 3.000 2.278 2.218 2.779 . 0 0 "[ . 1 . 2]" 1
176 1 28 ASP H 1 28 ASP HB3 3.500 . 3.500 2.521 2.354 2.905 . 0 0 "[ . 1 . 2]" 1
177 1 28 ASP H 1 29 LEU QB 5.100 . 5.100 4.558 3.488 5.319 0.219 19 0 "[ . 1 . 2]" 1
178 1 28 ASP H 1 30 GLU H 4.500 . 4.500 4.109 2.703 4.972 0.472 20 0 "[ . 1 . 2]" 1
179 1 28 ASP H 1 31 SER H 5.500 . 5.500 4.758 3.525 5.130 . 0 0 "[ . 1 . 2]" 1
180 1 28 ASP HA 1 30 GLU H 5.000 . 5.000 4.560 3.907 5.573 0.573 20 1 "[ . 1 . +]" 1
181 1 28 ASP HA 1 31 SER H 4.400 . 4.400 3.883 3.310 5.047 0.647 20 1 "[ . 1 . +]" 1
182 1 28 ASP HA 1 32 VAL H 5.100 . 5.100 4.466 3.621 6.491 1.391 2 1 "[ + . 1 . 2]" 1
183 1 28 ASP QB 1 29 LEU H 3.500 . 3.500 2.637 2.227 3.172 . 0 0 "[ . 1 . 2]" 1
184 1 28 ASP HB2 1 29 LEU H 4.400 . 4.400 3.931 3.677 4.262 . 0 0 "[ . 1 . 2]" 1
185 1 28 ASP HB3 1 29 LEU H 4.400 . 4.400 2.683 2.245 3.272 . 0 0 "[ . 1 . 2]" 1
186 1 29 LEU H 1 29 LEU QB 3.200 . 3.200 2.390 2.214 2.806 . 0 0 "[ . 1 . 2]" 1
187 1 29 LEU H 1 29 LEU HG 4.100 . 4.100 3.542 1.784 4.511 0.411 17 0 "[ . 1 . 2]" 1
188 1 29 LEU H 1 30 GLU H 3.500 . 3.500 2.562 2.105 2.862 . 0 0 "[ . 1 . 2]" 1
189 1 29 LEU H 1 30 GLU QB 5.500 . 5.500 4.784 4.177 5.284 . 0 0 "[ . 1 . 2]" 1
190 1 29 LEU H 1 30 GLU HG2 5.500 . 5.500 4.765 3.300 6.163 0.663 12 2 "[ . 1 + . - 2]" 1
191 1 29 LEU H 1 30 GLU HG3 5.500 . 5.500 4.872 3.782 5.970 0.470 4 0 "[ . 1 . 2]" 1
192 1 29 LEU H 1 31 SER H 4.400 . 4.400 3.974 3.476 4.790 0.390 19 0 "[ . 1 . 2]" 1
193 1 29 LEU H 1 32 VAL QG 5.100 . 5.100 4.478 3.821 5.380 0.280 2 0 "[ . 1 . 2]" 1
194 1 29 LEU HA 1 32 VAL H 4.500 . 4.500 4.016 3.079 5.055 0.555 20 1 "[ . 1 . +]" 1
195 1 29 LEU QB 1 30 GLU H 3.800 . 3.800 2.821 1.987 3.655 . 0 0 "[ . 1 . 2]" 1
196 1 29 LEU QB 1 31 SER H 5.400 . 5.400 4.708 3.908 5.689 0.289 19 0 "[ . 1 . 2]" 1
197 1 29 LEU HG 1 30 GLU H 4.000 . 4.000 3.642 2.380 4.362 0.362 10 0 "[ . 1 . 2]" 1
198 1 29 LEU HG 1 31 SER H 5.500 . 5.500 5.490 4.664 6.498 0.998 10 3 "[ . +- *. 2]" 1
199 1 30 GLU H 1 30 GLU QB 3.100 . 3.100 2.571 2.301 2.922 . 0 0 "[ . 1 . 2]" 1
200 1 30 GLU H 1 30 GLU HG2 4.000 . 4.000 2.770 1.893 3.911 . 0 0 "[ . 1 . 2]" 1
201 1 30 GLU H 1 30 GLU QG 3.400 . 3.400 2.172 1.806 2.666 . 0 0 "[ . 1 . 2]" 1
202 1 30 GLU H 1 30 GLU HG3 4.000 . 4.000 2.861 1.816 3.921 . 0 0 "[ . 1 . 2]" 1
203 1 30 GLU H 1 31 SER H 3.500 . 3.500 2.488 2.251 2.929 . 0 0 "[ . 1 . 2]" 1
204 1 30 GLU H 1 31 SER HA 5.500 . 5.500 5.058 4.848 5.431 . 0 0 "[ . 1 . 2]" 1
205 1 30 GLU H 1 31 SER QB 5.000 . 5.000 4.436 4.035 4.920 . 0 0 "[ . 1 . 2]" 1
206 1 30 GLU H 1 32 VAL H 5.000 . 5.000 4.244 3.849 4.911 . 0 0 "[ . 1 . 2]" 1
207 1 30 GLU H 1 32 VAL QG 5.200 . 5.200 4.444 3.757 4.842 . 0 0 "[ . 1 . 2]" 1
208 1 30 GLU H 1 33 GLY H 5.200 . 5.200 4.895 4.133 6.514 1.314 16 1 "[ . 1 .+ 2]" 1
209 1 30 GLU HA 1 33 GLY H 4.100 . 4.100 3.469 2.713 5.266 1.166 16 1 "[ . 1 .+ 2]" 1
210 1 30 GLU QB 1 31 SER H 3.600 . 3.600 3.260 2.050 3.870 0.270 9 0 "[ . 1 . 2]" 1
211 1 30 GLU QG 1 31 SER H 4.800 . 4.800 3.355 2.366 4.633 . 0 0 "[ . 1 . 2]" 1
212 1 30 GLU HG2 1 31 SER H 5.500 . 5.500 4.132 2.890 5.308 . 0 0 "[ . 1 . 2]" 1
213 1 30 GLU HG3 1 31 SER H 5.500 . 5.500 3.721 2.461 5.788 0.288 2 0 "[ . 1 . 2]" 1
214 1 31 SER H 1 31 SER HB2 3.900 . 3.900 2.669 2.421 3.589 . 0 0 "[ . 1 . 2]" 1
215 1 31 SER H 1 31 SER QB 3.200 . 3.200 2.402 2.260 2.746 . 0 0 "[ . 1 . 2]" 1
216 1 31 SER H 1 31 SER HB3 3.900 . 3.900 3.013 2.523 3.622 . 0 0 "[ . 1 . 2]" 1
217 1 31 SER H 1 32 VAL H 3.400 . 3.400 2.598 2.255 2.938 . 0 0 "[ . 1 . 2]" 1
218 1 31 SER H 1 32 VAL QG 4.700 . 4.700 3.737 3.432 4.073 . 0 0 "[ . 1 . 2]" 1
219 1 31 SER H 1 33 GLY H 4.900 . 4.900 3.902 3.409 4.800 . 0 0 "[ . 1 . 2]" 1
220 1 31 SER HA 1 33 GLY H 5.000 . 5.000 4.101 3.446 4.701 . 0 0 "[ . 1 . 2]" 1
221 1 31 SER QB 1 32 VAL H 3.400 . 3.400 2.735 2.120 3.436 0.036 2 0 "[ . 1 . 2]" 1
222 1 32 VAL H 1 32 VAL HB 3.700 . 3.700 2.952 2.487 3.694 . 0 0 "[ . 1 . 2]" 1
223 1 32 VAL H 1 32 VAL MG1 3.800 . 3.800 2.684 2.018 3.793 . 0 0 "[ . 1 . 2]" 1
224 1 32 VAL H 1 32 VAL QG 3.000 . 3.000 2.027 1.867 2.328 . 0 0 "[ . 1 . 2]" 1
225 1 32 VAL H 1 32 VAL MG2 3.800 . 3.800 2.665 1.968 3.824 0.024 15 0 "[ . 1 . 2]" 1
226 1 32 VAL H 1 33 GLY H 3.600 . 3.600 2.539 2.260 3.141 . 0 0 "[ . 1 . 2]" 1
227 1 32 VAL H 1 34 LYS H 4.700 . 4.700 4.274 3.713 5.506 0.806 18 2 "[ . 1 -. + 2]" 1
228 1 32 VAL HB 1 33 GLY H 4.100 . 4.100 3.686 2.417 4.598 0.498 16 0 "[ . 1 . 2]" 1
229 1 32 VAL QG 1 34 LYS H 4.600 . 4.600 3.721 1.760 4.741 0.141 19 0 "[ . 1 . 2]" 1
230 1 32 VAL QG 1 35 GLY H 5.200 . 5.200 4.616 2.509 5.991 0.791 10 2 "[ . + -. 2]" 1
231 1 32 VAL MG1 1 33 GLY H 4.100 . 4.100 3.407 2.343 4.214 0.114 17 0 "[ . 1 . 2]" 1
232 1 32 VAL MG1 1 34 LYS H 5.300 . 5.300 4.348 1.766 5.919 0.619 2 1 "[ + . 1 . 2]" 1
233 1 32 VAL MG2 1 33 GLY H 4.100 . 4.100 3.473 2.449 4.216 0.116 16 0 "[ . 1 . 2]" 1
234 1 32 VAL MG2 1 34 LYS H 5.300 . 5.300 4.568 2.951 5.587 0.287 19 0 "[ . 1 . 2]" 1
235 1 33 GLY H 1 33 GLY QA 2.700 . 2.700 2.232 2.190 2.349 . 0 0 "[ . 1 . 2]" 1
236 1 33 GLY H 1 34 LYS H 3.600 . 3.600 2.689 2.270 3.588 . 0 0 "[ . 1 . 2]" 1
237 1 33 GLY H 1 34 LYS QB 5.000 . 5.000 4.643 4.050 5.376 0.376 13 0 "[ . 1 . 2]" 1
238 1 33 GLY H 1 36 ALA MB 5.500 . 5.500 4.999 3.005 6.504 1.004 17 3 "[ .- 1 * + 2]" 1
239 1 33 GLY QA 1 34 LYS H 3.200 . 3.200 2.726 2.324 2.929 . 0 0 "[ . 1 . 2]" 1
240 1 34 LYS H 1 34 LYS QB 3.500 . 3.500 2.572 2.096 3.389 . 0 0 "[ . 1 . 2]" 1
241 1 34 LYS H 1 34 LYS QD 4.600 . 4.600 4.047 2.162 4.813 0.213 14 0 "[ . 1 . 2]" 1
242 1 34 LYS H 1 34 LYS QG 4.800 . 4.800 3.542 2.402 4.517 . 0 0 "[ . 1 . 2]" 1
243 1 34 LYS H 1 35 GLY H 3.500 . 3.500 2.601 2.042 3.032 . 0 0 "[ . 1 . 2]" 1
244 1 34 LYS H 1 36 ALA MB 4.600 . 4.600 4.748 3.738 5.795 1.195 17 5 "[* .- 1 . +**2]" 1
245 1 34 LYS QB 1 35 GLY H 3.800 . 3.800 3.068 1.934 3.870 0.070 11 0 "[ . 1 . 2]" 1
246 1 34 LYS QG 1 35 GLY H 5.500 . 5.500 4.278 3.126 4.875 . 0 0 "[ . 1 . 2]" 1
247 1 35 GLY H 1 35 GLY QA 2.800 . 2.800 2.278 2.196 2.428 . 0 0 "[ . 1 . 2]" 1
248 1 35 GLY H 1 36 ALA H 3.400 . 3.400 2.401 1.810 2.978 . 0 0 "[ . 1 . 2]" 1
249 1 35 GLY H 1 36 ALA MB 4.800 . 4.800 4.050 3.540 4.462 . 0 0 "[ . 1 . 2]" 1
250 1 35 GLY QA 1 36 ALA H 3.100 . 3.100 2.727 2.302 2.889 . 0 0 "[ . 1 . 2]" 1
251 1 35 GLY QA 1 38 HIS H 3.800 . 3.800 3.527 2.763 4.327 0.527 17 1 "[ . 1 . + 2]" 1
252 1 35 GLY QA 1 39 ASP H 4.800 . 4.800 3.947 2.175 5.750 0.950 17 1 "[ . 1 . + 2]" 1
253 1 36 ALA H 1 36 ALA MB 3.000 . 3.000 2.234 2.217 2.257 . 0 0 "[ . 1 . 2]" 1
254 1 36 ALA H 1 37 VAL H 3.600 . 3.600 2.725 2.423 3.080 . 0 0 "[ . 1 . 2]" 1
255 1 36 ALA H 1 37 VAL HB 5.500 . 5.500 5.054 4.632 5.652 0.152 14 0 "[ . 1 . 2]" 1
256 1 36 ALA H 1 38 HIS H 5.000 . 5.000 4.273 3.666 4.862 . 0 0 "[ . 1 . 2]" 1
257 1 36 ALA H 1 39 ASP H 4.800 . 4.800 4.911 4.457 5.513 0.713 17 1 "[ . 1 . + 2]" 1
258 1 36 ALA HA 1 38 HIS H 4.600 . 4.600 4.149 3.496 4.958 0.358 6 0 "[ . 1 . 2]" 1
259 1 36 ALA HA 1 39 ASP H 4.600 . 4.600 3.665 2.831 5.112 0.512 6 1 "[ .+ 1 . 2]" 1
260 1 36 ALA HA 1 40 VAL H 5.500 . 5.500 3.774 2.926 4.726 . 0 0 "[ . 1 . 2]" 1
261 1 36 ALA MB 1 37 VAL H 3.600 . 3.600 2.657 2.180 3.281 . 0 0 "[ . 1 . 2]" 1
262 1 36 ALA MB 1 39 ASP H 5.400 . 5.400 4.759 4.029 5.842 0.442 7 0 "[ . 1 . 2]" 1
263 1 37 VAL H 1 37 VAL HB 3.300 . 3.300 2.593 2.503 2.759 . 0 0 "[ . 1 . 2]" 1
264 1 37 VAL H 1 38 HIS H 3.800 . 3.800 2.672 2.262 3.408 . 0 0 "[ . 1 . 2]" 1
265 1 37 VAL H 1 38 HIS HA 5.500 . 5.500 5.254 4.931 5.412 . 0 0 "[ . 1 . 2]" 1
266 1 37 VAL H 1 39 ASP H 5.200 . 5.200 4.294 3.734 4.787 . 0 0 "[ . 1 . 2]" 1
267 1 37 VAL H 1 40 VAL H 4.800 . 4.800 5.001 4.578 5.580 0.780 14 2 "[ - 1 +. 2]" 1
268 1 37 VAL HA 1 39 ASP H 5.300 . 5.300 4.788 4.151 5.842 0.542 7 1 "[ . + 1 . 2]" 1
269 1 37 VAL HB 1 38 HIS H 4.000 . 4.000 3.080 2.327 4.378 0.378 14 0 "[ . 1 . 2]" 1
270 1 37 VAL HB 1 39 ASP H 5.500 . 5.500 5.363 4.656 6.277 0.777 5 4 "[ * + 1 *.- 2]" 1
271 1 38 HIS H 1 38 HIS HB2 3.500 . 3.500 2.729 2.390 3.688 0.188 8 0 "[ . 1 . 2]" 1
272 1 38 HIS H 1 38 HIS QB 3.100 . 3.100 2.413 2.209 2.941 . 0 0 "[ . 1 . 2]" 1
273 1 38 HIS H 1 38 HIS HB3 3.500 . 3.500 2.902 2.329 3.683 0.183 13 0 "[ . 1 . 2]" 1
274 1 38 HIS H 1 39 ASP QB 4.500 . 4.500 4.311 3.933 4.752 0.252 6 0 "[ . 1 . 2]" 1
275 1 38 HIS H 1 41 LYS QB 5.500 . 5.500 5.052 3.258 6.434 0.934 2 2 "[ + . 1 . -]" 1
276 1 38 HIS HA 1 39 ASP H 3.500 . 3.500 3.536 3.380 3.590 0.090 18 0 "[ . 1 . 2]" 1
277 1 38 HIS HA 1 41 LYS H 4.900 . 4.900 3.912 3.507 4.464 . 0 0 "[ . 1 . 2]" 1
278 1 38 HIS QB 1 39 ASP H 3.500 . 3.500 2.497 2.089 3.757 0.257 8 0 "[ . 1 . 2]" 1
279 1 38 HIS HB2 1 39 ASP H 4.100 . 4.100 3.415 2.147 4.171 0.071 8 0 "[ . 1 . 2]" 1
280 1 38 HIS HB3 1 39 ASP H 4.100 . 4.100 2.895 2.104 4.268 0.168 8 0 "[ . 1 . 2]" 1
281 1 39 ASP H 1 39 ASP QB 3.100 . 3.100 2.284 2.205 2.429 . 0 0 "[ . 1 . 2]" 1
282 1 39 ASP H 1 40 VAL H 3.500 . 3.500 2.731 2.466 2.905 . 0 0 "[ . 1 . 2]" 1
283 1 39 ASP H 1 40 VAL HB 5.500 . 5.500 5.088 4.612 6.407 0.907 2 1 "[ + . 1 . 2]" 1
284 1 39 ASP HA 1 42 ASP H 4.500 . 4.500 3.524 3.036 3.952 . 0 0 "[ . 1 . 2]" 1
285 1 39 ASP HA 1 43 VAL H 5.300 . 5.300 4.311 3.352 5.567 0.267 10 0 "[ . 1 . 2]" 1
286 1 39 ASP QB 1 40 VAL H 3.400 . 3.400 2.517 2.176 2.919 . 0 0 "[ . 1 . 2]" 1
287 1 39 ASP QB 1 41 LYS H 5.200 . 5.200 4.615 4.190 4.919 . 0 0 "[ . 1 . 2]" 1
288 1 40 VAL H 1 40 VAL HB 3.200 . 3.200 2.612 2.493 3.626 0.426 2 0 "[ . 1 . 2]" 1
289 1 40 VAL H 1 42 ASP H 4.400 . 4.400 4.151 3.896 4.466 0.066 14 0 "[ . 1 . 2]" 1
290 1 40 VAL HB 1 41 LYS H 4.200 . 4.200 3.185 2.562 4.095 . 0 0 "[ . 1 . 2]" 1
291 1 41 LYS H 1 41 LYS QB 3.000 . 3.000 2.325 2.125 2.850 . 0 0 "[ . 1 . 2]" 1
292 1 41 LYS H 1 41 LYS QD 5.400 . 5.400 4.228 2.774 4.939 . 0 0 "[ . 1 . 2]" 1
293 1 41 LYS H 1 41 LYS QG 4.000 . 4.000 3.624 2.224 4.175 0.175 12 0 "[ . 1 . 2]" 1
294 1 41 LYS H 1 42 ASP H 3.600 . 3.600 2.515 1.835 2.878 . 0 0 "[ . 1 . 2]" 1
295 1 41 LYS H 1 42 ASP QB 5.500 . 5.500 4.272 3.359 4.669 . 0 0 "[ . 1 . 2]" 1
296 1 41 LYS HA 1 43 VAL H 5.100 . 5.100 4.374 3.905 4.863 . 0 0 "[ . 1 . 2]" 1
297 1 41 LYS HA 1 44 LEU H 4.000 . 4.000 3.658 3.021 4.662 0.662 18 1 "[ . 1 . + 2]" 1
298 1 41 LYS HA 1 45 ASP H 5.500 . 5.500 4.483 3.213 6.324 0.824 5 1 "[ + 1 . 2]" 1
299 1 41 LYS QB 1 42 ASP H 3.500 . 3.500 2.800 2.314 3.809 0.309 18 0 "[ . 1 . 2]" 1
300 1 41 LYS QB 1 43 VAL H 5.200 . 5.200 4.846 4.532 5.728 0.528 18 1 "[ . 1 . + 2]" 1
301 1 42 ASP H 1 42 ASP QB 3.200 . 3.200 2.283 2.210 2.516 . 0 0 "[ . 1 . 2]" 1
302 1 42 ASP H 1 43 VAL H 3.400 . 3.400 2.606 2.178 2.957 . 0 0 "[ . 1 . 2]" 1
303 1 42 ASP H 1 44 LEU H 5.500 . 5.500 4.157 3.578 4.630 . 0 0 "[ . 1 . 2]" 1
304 1 42 ASP HA 1 44 LEU H 5.500 . 5.500 4.467 3.799 5.234 . 0 0 "[ . 1 . 2]" 1
305 1 42 ASP HA 1 45 ASP H 4.400 . 4.400 3.783 3.127 6.022 1.622 5 1 "[ + 1 . 2]" 1
306 1 42 ASP QB 1 43 VAL H 3.700 . 3.700 2.622 2.188 2.941 . 0 0 "[ . 1 . 2]" 1
307 1 43 VAL H 1 43 VAL HB 3.200 . 3.200 2.565 2.479 2.711 . 0 0 "[ . 1 . 2]" 1
308 1 43 VAL H 1 44 LEU H 3.400 . 3.400 2.659 2.295 2.896 . 0 0 "[ . 1 . 2]" 1
309 1 43 VAL H 1 44 LEU HA 5.500 . 5.500 5.247 4.796 5.421 . 0 0 "[ . 1 . 2]" 1
310 1 43 VAL H 1 44 LEU QB 5.500 . 5.500 4.768 3.915 5.414 . 0 0 "[ . 1 . 2]" 1
311 1 43 VAL H 1 45 ASP H 5.000 . 5.000 4.115 3.557 5.457 0.457 5 0 "[ . 1 . 2]" 1
312 1 43 VAL HA 1 45 ASP H 5.400 . 5.400 4.228 3.658 5.274 . 0 0 "[ . 1 . 2]" 1
313 1 43 VAL HA 1 46 SER H 4.500 . 4.500 3.927 3.334 5.821 1.321 15 2 "[ . 1- + 2]" 1
314 1 43 VAL HB 1 44 LEU H 3.400 . 3.400 2.790 2.153 4.050 0.650 6 2 "[ -+ 1 . 2]" 1
315 1 44 LEU H 1 44 LEU QB 2.900 . 2.900 2.513 2.223 2.898 . 0 0 "[ . 1 . 2]" 1
316 1 44 LEU H 1 44 LEU HG 3.800 . 3.800 2.912 1.888 4.505 0.705 3 6 "[ + . 1 - *** *2]" 1
317 1 44 LEU QB 1 45 ASP H 3.600 . 3.600 3.174 2.104 4.020 0.420 11 0 "[ . 1 . 2]" 1
318 1 44 LEU QB 1 46 SER H 5.500 . 5.500 4.939 4.284 5.715 0.215 5 0 "[ . 1 . 2]" 1
319 1 44 LEU HG 1 45 ASP H 4.200 . 4.200 3.768 2.734 4.706 0.506 5 1 "[ + 1 . 2]" 1
320 1 44 LEU HG 1 46 SER H 5.500 . 5.500 5.636 4.855 6.551 1.051 1 7 "[+* * * 1* -. *]" 1
321 1 45 ASP H 1 45 ASP QB 3.300 . 3.300 2.346 2.169 2.869 . 0 0 "[ . 1 . 2]" 1
322 1 45 ASP H 1 46 SER H 3.600 . 3.600 2.516 2.014 3.878 0.278 15 0 "[ . 1 . 2]" 1
323 1 45 ASP H 1 46 SER QB 5.300 . 5.300 4.477 3.928 4.951 . 0 0 "[ . 1 . 2]" 1
324 1 45 ASP H 1 47 VAL H 5.500 . 5.500 4.585 2.510 6.390 0.890 12 1 "[ . 1 + . 2]" 1
325 1 45 ASP QB 1 46 SER H 4.200 . 4.200 2.874 2.206 3.996 . 0 0 "[ . 1 . 2]" 1
326 1 46 SER H 1 46 SER HB2 3.700 . 3.700 2.903 2.474 3.667 . 0 0 "[ . 1 . 2]" 1
327 1 46 SER H 1 46 SER HB3 3.700 . 3.700 3.132 2.500 4.066 0.366 8 0 "[ . 1 . 2]" 1
328 1 46 SER H 1 47 VAL H 3.500 . 3.500 2.833 1.778 4.317 0.817 12 1 "[ . 1 + . 2]" 1
329 1 46 SER H 1 47 VAL HB 5.500 . 5.500 5.063 3.950 6.111 0.611 1 2 "[+ . -1 . 2]" 1
330 1 46 SER QB 1 47 VAL H 4.300 . 4.300 3.325 2.312 4.042 . 0 0 "[ . 1 . 2]" 1
331 1 47 VAL H 1 47 VAL HB 3.700 . 3.700 2.810 2.528 3.667 . 0 0 "[ . 1 . 2]" 1
332 1 47 VAL HB 1 48 LEU H 4.200 . 4.200 3.990 2.177 4.504 0.304 18 0 "[ . 1 . 2]" 1
333 1 48 LEU H 1 48 LEU QB 3.300 . 3.300 2.593 2.255 3.172 . 0 0 "[ . 1 . 2]" 1
334 1 48 LEU H 1 48 LEU HG 4.400 . 4.400 3.520 1.864 4.623 0.223 3 0 "[ . 1 . 2]" 1
stop_
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