NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376821 |
1ftt   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1ftt
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 667
_Distance_constraint_stats_list.Viol_count 4312
_Distance_constraint_stats_list.Viol_total 21379.449
_Distance_constraint_stats_list.Viol_max 3.238
_Distance_constraint_stats_list.Viol_rms 0.2094
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0801
_Distance_constraint_stats_list.Viol_average_violations_only 0.2479
_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 2.282 0.286 12 0 "[ . 1 . 2]"
1 3 ARG 4.063 0.311 5 0 "[ . 1 . 2]"
1 4 LYS 4.741 0.583 19 5 "[ . *- * * . +2]"
1 5 ARG 11.132 0.759 7 5 "[ . +- * * . *2]"
1 6 ARG 6.253 0.490 5 0 "[ . 1 . 2]"
1 7 VAL 10.794 0.742 11 3 "[ - 1+ . * 2]"
1 8 LEU 2.628 0.742 11 3 "[ - 1+ . * 2]"
1 9 PHE 9.255 0.947 18 1 "[ . 1 . + 2]"
1 10 SER 34.696 0.947 18 5 "[ *-. 1 **. + 2]"
1 11 GLN 28.814 1.147 19 20 [********-*********+*]
1 12 ALA 7.588 0.706 14 2 "[ . 1 - +. 2]"
1 13 GLN 50.304 0.700 3 7 "[* +-. 1 ***. * 2]"
1 14 VAL 19.546 0.446 16 0 "[ . 1 . 2]"
1 15 TYR 3.097 0.274 11 0 "[ . 1 . 2]"
1 16 GLU 39.076 1.088 1 10 "[+** .** 1 * *.- * *]"
1 17 LEU 27.160 1.088 1 2 "[+ . 1 - . 2]"
1 18 GLU 52.198 0.916 17 10 "[ * *. * 1 ** **+ **]"
1 19 ARG 47.355 1.072 2 18 "[*+******-* ******* *]"
1 20 ARG 81.295 1.011 16 20 [***************+****]
1 21 PHE 27.553 1.001 8 20 [***-***+************]
1 22 LYS 8.384 0.770 12 1 "[ . 1 + . 2]"
1 23 GLN 23.262 0.840 18 15 "[**-*. ***** ***+**]"
1 24 GLN 40.872 1.556 15 16 "[*-*******1 * *+* ***]"
1 25 LYS 52.676 1.378 10 18 "[** *.****+-*********]"
1 26 TYR 29.506 1.378 10 16 "[** *.-***+* **.*****]"
1 27 LEU 23.539 0.823 5 7 "[ * +-***1 . * 2]"
1 28 SER 70.121 1.556 15 20 [**************+*****]
1 29 ALA 35.554 1.589 13 16 "[****.*- ***+**** **]"
1 30 PRO 22.508 0.574 6 1 "[ .+ 1 . 2]"
1 31 GLU 73.840 1.265 2 20 [*+************-*****]
1 32 ARG 42.868 0.885 13 17 "[** ********+ ****-*]"
1 33 GLU 42.492 1.589 13 18 "[****.*-*****+**** **]"
1 34 HIS 3.447 0.753 15 2 "[ . 1* + 2]"
1 35 LEU 23.184 0.714 12 9 "[ ** * * + *- **2]"
1 36 ALA 10.989 0.625 19 7 "[ *. * * *- *+2]"
1 37 SER 2.911 0.598 20 1 "[ . 1 . +]"
1 38 MET 20.476 0.825 15 10 "[ ***- ** 1** + *]"
1 39 ILE 65.641 3.238 16 20 [**********-****+****]
1 40 HIS 64.710 3.238 16 20 [**********-****+****]
1 41 LEU 17.334 0.564 12 2 "[ . 1 + .- 2]"
1 42 THR 30.836 1.064 8 19 [*******+*******-***2]
1 43 PRO 14.270 0.435 18 0 "[ . 1 . 2]"
1 44 THR 16.653 0.435 18 0 "[ . 1 . 2]"
1 45 GLN 52.024 1.064 8 20 [*******+**********-*]
1 46 VAL 9.037 0.254 16 0 "[ . 1 . 2]"
1 47 LYS 40.141 0.904 11 9 "[ * . -* *+* ** *]"
1 48 ILE 21.796 0.555 14 16 "[** *** *-***+** ***]"
1 49 TRP 54.906 0.755 16 9 "[ * *. * 1 * *+- **]"
1 50 PHE 33.403 0.821 2 19 "[*+****** ******-****]"
1 51 GLN 21.282 0.408 9 0 "[ . 1 . 2]"
1 52 ASN 35.321 1.778 18 20 [********-********+**]
1 53 HIS 21.272 0.598 14 1 "[ . 1 +. 2]"
1 54 ARG 5.683 0.497 16 0 "[ . 1 . 2]"
1 55 TYR 22.321 0.688 7 3 "[- . + 1* . 2]"
1 56 LYS 46.937 1.369 3 6 "[ + . 1 * *.* *-2]"
1 57 MET 30.904 0.599 5 5 "[ + 1 *.* *-2]"
1 58 LYS 9.961 0.688 7 5 "[- * + 1* *. 2]"
1 59 ARG 10.851 0.915 12 1 "[ . 1 + . 2]"
1 60 GLN 19.299 2.387 11 12 "[* ****** *+* -. *2]"
1 62 LYS 18.551 2.387 11 12 "[* **-*** *+* *. *2]"
1 63 ASP 15.709 0.601 10 3 "[ . +- * 2]"
1 64 LYS 9.494 0.601 10 5 "[ * . +* - * 2]"
1 65 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 67 GLN 5.458 0.629 6 2 "[ .+ 1- . 2]"
1 68 GLN 4.951 0.629 6 2 "[ .+ 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 ARG HA 1 3 ARG H . 2.600 3.000 2.528 2.314 3.031 0.286 12 0 "[ . 1 . 2]" 1
2 1 3 ARG HA 1 4 LYS H . 2.500 3.000 2.609 2.189 3.051 0.311 5 0 "[ . 1 . 2]" 1
3 1 4 LYS QB 1 5 ARG H . . 3.500 2.889 1.944 4.083 0.583 19 5 "[ . *- * * . +2]" 1
4 1 5 ARG H 1 5 ARG HA . . 2.600 2.600 2.205 2.957 0.357 2 0 "[ . 1 . 2]" 1
5 1 5 ARG H 1 5 ARG HB2 . 2.300 3.000 3.039 2.330 3.759 0.759 7 4 "[ . +* 1 * . -2]" 1
6 1 5 ARG HA 1 6 ARG H . 2.300 3.500 2.946 2.151 3.577 0.149 12 0 "[ . 1 . 2]" 1
7 1 6 ARG HA 1 7 VAL H . . 2.600 2.337 2.098 2.598 . 0 0 "[ . 1 . 2]" 1
8 1 6 ARG QB 1 7 VAL H . 2.800 3.600 3.417 2.313 4.090 0.490 5 0 "[ . 1 . 2]" 1
9 1 7 VAL H 1 7 VAL HA . . 2.700 2.815 2.672 2.896 0.196 19 0 "[ . 1 . 2]" 1
10 1 7 VAL H 1 7 VAL HB . 2.400 3.000 2.405 2.259 2.670 0.141 17 0 "[ . 1 . 2]" 1
11 1 7 VAL H 1 7 VAL MG2 . . 4.200 2.130 1.887 2.399 . 0 0 "[ . 1 . 2]" 1
12 1 7 VAL H 1 7 VAL MG1 . . 4.400 3.703 3.660 3.725 . 0 0 "[ . 1 . 2]" 1
13 1 7 VAL HA 1 7 VAL HB . 2.600 4.200 3.049 3.037 3.061 . 0 0 "[ . 1 . 2]" 1
14 1 7 VAL HA 1 7 VAL MG1 . . 3.500 2.417 2.353 2.513 . 0 0 "[ . 1 . 2]" 1
15 1 7 VAL MG1 1 8 LEU H . . 4.400 2.719 2.004 2.872 . 0 0 "[ . 1 . 2]" 1
16 1 7 VAL HA 1 8 LEU H . 3.000 4.000 3.341 2.258 3.626 0.742 11 3 "[ - 1+ . * 2]" 1
17 1 8 LEU H 1 8 LEU QB . . 3.800 2.727 2.236 3.452 . 0 0 "[ . 1 . 2]" 1
18 1 8 LEU H 1 8 LEU HA . 2.800 3.600 2.909 2.835 2.983 . 0 0 "[ . 1 . 2]" 1
19 1 8 LEU HA 1 9 PHE H . 2.100 2.700 2.356 2.118 2.744 0.044 6 0 "[ . 1 . 2]" 1
20 1 9 PHE H 1 9 PHE HA . 2.200 3.500 2.666 2.160 2.994 0.040 15 0 "[ . 1 . 2]" 1
21 1 9 PHE H 1 9 PHE HB2 . 2.600 3.200 3.003 2.544 3.572 0.372 5 0 "[ . 1 . 2]" 1
22 1 9 PHE H 1 9 PHE HB3 . 2.900 3.800 3.828 3.536 4.012 0.212 12 0 "[ . 1 . 2]" 1
23 1 9 PHE HA 1 9 PHE HB2 . 2.600 3.200 3.031 2.997 3.056 . 0 0 "[ . 1 . 2]" 1
24 1 9 PHE HA 1 9 PHE HB3 . 2.200 3.000 2.452 2.370 2.552 . 0 0 "[ . 1 . 2]" 1
25 1 9 PHE H 1 10 SER H . 3.300 4.600 4.359 2.496 4.613 0.804 18 1 "[ . 1 . + 2]" 1
26 1 9 PHE HA 1 10 SER H . 2.200 2.900 2.422 2.164 3.480 0.580 18 1 "[ . 1 . + 2]" 1
27 1 9 PHE HB2 1 10 SER H . 3.000 3.800 3.596 2.053 4.051 0.947 18 1 "[ . 1 . + 2]" 1
28 1 9 PHE HB3 1 10 SER H . 2.600 3.200 2.590 2.161 3.216 0.439 12 0 "[ . 1 . 2]" 1
29 1 9 PHE QR 1 10 SER H . . 6.800 3.755 3.310 4.437 . 0 0 "[ . 1 . 2]" 1
30 1 9 PHE QR 1 14 VAL MG2 . . 7.100 2.851 2.147 3.636 . 0 0 "[ . 1 . 2]" 1
31 1 9 PHE HZ 1 41 LEU QD . . 5.000 3.103 2.134 3.836 . 0 0 "[ . 1 . 2]" 1
32 1 9 PHE QR 1 41 LEU QD . . 7.000 2.207 1.896 2.609 . 0 0 "[ . 1 . 2]" 1
33 1 10 SER H 1 10 SER HA . 2.800 3.400 2.928 2.810 2.992 . 0 0 "[ . 1 . 2]" 1
34 1 10 SER H 1 10 SER HB2 . 3.300 4.500 3.815 3.629 4.093 . 0 0 "[ . 1 . 2]" 1
35 1 10 SER H 1 10 SER HB3 . 2.800 3.600 2.974 2.562 3.551 0.238 16 0 "[ . 1 . 2]" 1
36 1 10 SER HA 1 10 SER HB2 . 2.200 2.800 2.404 2.339 2.439 . 0 0 "[ . 1 . 2]" 1
37 1 10 SER HA 1 10 SER HB3 . 2.300 2.800 2.534 2.464 2.589 . 0 0 "[ . 1 . 2]" 1
38 1 10 SER HA 1 11 GLN H . 2.300 2.900 2.521 2.438 2.653 . 0 0 "[ . 1 . 2]" 1
39 1 10 SER HB3 1 11 GLN H . 3.400 4.000 3.863 3.772 3.983 . 0 0 "[ . 1 . 2]" 1
40 1 10 SER HB2 1 11 GLN H . 2.700 3.400 2.432 2.285 2.583 0.415 15 0 "[ . 1 . 2]" 1
41 1 10 SER HB2 1 12 ALA H . 3.400 4.300 3.284 3.110 3.408 0.290 11 0 "[ . 1 . 2]" 1
42 1 10 SER H 1 13 GLN H . 3.300 4.100 3.592 3.300 3.789 . 0 0 "[ . 1 . 2]" 1
43 1 10 SER H 1 13 GLN HB2 . 2.500 3.300 2.197 1.996 2.382 0.504 4 1 "[ +. 1 . 2]" 1
44 1 10 SER H 1 13 GLN HB3 . 2.700 3.500 3.559 3.399 3.634 0.134 13 0 "[ . 1 . 2]" 1
45 1 10 SER H 1 14 VAL MG2 . . 5.000 3.197 2.096 3.929 . 0 0 "[ . 1 . 2]" 1
46 1 10 SER OG 1 13 GLN N . 2.700 3.000 3.265 3.033 3.692 0.692 3 3 "[ + . 1 -*. 2]" 1
47 1 10 SER OG 1 13 GLN H . . 2.000 2.277 2.033 2.700 0.700 3 3 "[ + . 1 -*. 2]" 1
48 1 10 SER O 1 14 VAL N . 2.700 3.000 3.020 2.908 3.259 0.259 17 0 "[ . 1 . 2]" 1
49 1 10 SER O 1 14 VAL H . . 2.000 2.013 1.899 2.249 0.249 17 0 "[ . 1 . 2]" 1
50 1 11 GLN H 1 11 GLN HA . 2.400 3.000 2.800 2.765 2.836 . 0 0 "[ . 1 . 2]" 1
51 1 11 GLN H 1 11 GLN HB2 . 2.300 3.000 2.310 2.226 2.431 0.074 12 0 "[ . 1 . 2]" 1
52 1 11 GLN H 1 11 GLN HB3 . 2.400 3.200 3.471 3.441 3.485 0.285 17 0 "[ . 1 . 2]" 1
53 1 11 GLN H 1 11 GLN QG . 3.200 3.900 2.999 2.053 3.388 1.147 19 4 "[ * . 1 . * +-]" 1
54 1 11 GLN HA 1 11 GLN HB2 . 2.100 3.200 3.055 3.043 3.063 . 0 0 "[ . 1 . 2]" 1
55 1 11 GLN HA 1 11 GLN HB3 . 2.300 3.100 2.534 2.467 2.603 . 0 0 "[ . 1 . 2]" 1
56 1 11 GLN HA 1 11 GLN QG . 3.100 3.600 2.453 2.307 3.044 0.793 12 18 "[********-**+**** * *]" 1
57 1 11 GLN HE22 1 11 GLN QG . 3.100 4.000 3.355 3.260 3.422 . 0 0 "[ . 1 . 2]" 1
58 1 11 GLN HA 1 12 ALA H . 3.000 3.600 3.596 3.586 3.606 0.006 13 0 "[ . 1 . 2]" 1
59 1 11 GLN HB2 1 12 ALA H . . 4.000 2.541 2.431 2.708 . 0 0 "[ . 1 . 2]" 1
60 1 11 GLN HB3 1 12 ALA H . . 4.000 3.405 3.218 3.636 . 0 0 "[ . 1 . 2]" 1
61 1 11 GLN H 1 12 ALA H . 2.600 3.300 2.767 2.656 2.843 . 0 0 "[ . 1 . 2]" 1
62 1 11 GLN H 1 12 ALA MB . . 5.400 4.376 4.281 4.429 . 0 0 "[ . 1 . 2]" 1
63 1 11 GLN O 1 15 TYR N . 2.700 3.000 2.864 2.802 2.917 . 0 0 "[ . 1 . 2]" 1
64 1 11 GLN O 1 15 TYR H . . 2.000 1.929 1.894 1.979 . 0 0 "[ . 1 . 2]" 1
65 1 12 ALA H 1 12 ALA MB . . 3.500 2.205 2.193 2.219 . 0 0 "[ . 1 . 2]" 1
66 1 12 ALA H 1 13 GLN H . 2.500 3.100 2.798 2.724 2.851 . 0 0 "[ . 1 . 2]" 1
67 1 12 ALA MB 1 13 GLN H . . 4.400 2.440 2.354 2.548 . 0 0 "[ . 1 . 2]" 1
68 1 12 ALA HA 1 15 TYR HB3 . 2.300 3.000 2.586 2.425 2.874 . 0 0 "[ . 1 . 2]" 1
69 1 12 ALA O 1 16 GLU N . 2.700 3.000 3.105 2.911 3.660 0.660 14 2 "[ . 1 - +. 2]" 1
70 1 12 ALA O 1 16 GLU H . . 2.000 2.114 1.915 2.706 0.706 14 2 "[ . 1 - +. 2]" 1
71 1 13 GLN H 1 13 GLN HA . 2.600 3.300 2.824 2.797 2.868 . 0 0 "[ . 1 . 2]" 1
72 1 13 GLN H 1 13 GLN HB2 . 2.500 3.300 2.380 2.297 2.582 0.203 17 0 "[ . 1 . 2]" 1
73 1 13 GLN H 1 13 GLN HG2 . 2.600 3.400 3.060 2.114 3.806 0.486 16 0 "[ . 1 . 2]" 1
74 1 13 GLN H 1 13 GLN HG3 . 2.700 3.600 2.885 2.224 3.664 0.476 15 0 "[ . 1 . 2]" 1
75 1 13 GLN HA 1 13 GLN HB3 . 2.800 3.700 2.570 2.509 2.617 0.291 16 0 "[ . 1 . 2]" 1
76 1 13 GLN HA 1 13 GLN HB2 . 3.000 3.900 3.043 3.020 3.068 . 0 0 "[ . 1 . 2]" 1
77 1 13 GLN HA 1 13 GLN HG2 . 3.000 3.900 2.697 2.353 3.245 0.647 1 3 "[+ . 1 - . * 2]" 1
78 1 13 GLN H 1 14 VAL H . 2.500 3.100 2.883 2.749 2.971 . 0 0 "[ . 1 . 2]" 1
79 1 13 GLN HA 1 14 VAL H . 3.100 3.900 3.608 3.561 3.629 . 0 0 "[ . 1 . 2]" 1
80 1 13 GLN HB3 1 14 VAL H . 2.700 3.600 3.316 3.102 3.503 . 0 0 "[ . 1 . 2]" 1
81 1 13 GLN HB2 1 14 VAL H . 2.700 3.600 2.447 2.254 2.668 0.446 16 0 "[ . 1 . 2]" 1
82 1 13 GLN HA 1 16 GLU H . 3.100 3.900 3.772 3.568 3.935 0.035 16 0 "[ . 1 . 2]" 1
83 1 13 GLN HB2 1 39 ILE MD . . 5.200 4.777 3.896 5.520 0.320 19 0 "[ . 1 . 2]" 1
84 1 13 GLN HE22 1 40 HIS HB2 . 3.000 5.000 4.019 3.446 4.726 . 0 0 "[ . 1 . 2]" 1
85 1 13 GLN HE22 1 40 HIS HB3 . 3.000 5.000 4.781 3.617 5.143 0.143 12 0 "[ . 1 . 2]" 1
86 1 13 GLN HE21 1 41 LEU QD . . 4.400 2.174 1.790 2.900 . 0 0 "[ . 1 . 2]" 1
87 1 13 GLN HE22 1 41 LEU QD . . 4.400 2.551 1.875 3.375 . 0 0 "[ . 1 . 2]" 1
88 1 13 GLN O 1 17 LEU N . 2.700 3.000 3.017 2.850 3.359 0.359 14 0 "[ . 1 . 2]" 1
89 1 13 GLN O 1 17 LEU H . . 2.000 2.051 1.883 2.417 0.417 12 0 "[ . 1 . 2]" 1
90 1 14 VAL H 1 14 VAL HA . 2.500 3.100 2.877 2.842 2.896 . 0 0 "[ . 1 . 2]" 1
91 1 14 VAL H 1 14 VAL HB . 2.200 2.900 2.404 2.279 2.487 . 0 0 "[ . 1 . 2]" 1
92 1 14 VAL H 1 14 VAL MG1 . . 4.500 3.744 3.673 3.775 . 0 0 "[ . 1 . 2]" 1
93 1 14 VAL H 1 14 VAL MG2 . . 3.800 2.130 2.067 2.208 . 0 0 "[ . 1 . 2]" 1
94 1 14 VAL HA 1 14 VAL HB . 2.400 3.000 3.056 3.037 3.065 0.065 16 0 "[ . 1 . 2]" 1
95 1 14 VAL HB 1 15 TYR H . 2.200 3.100 2.772 2.537 3.031 . 0 0 "[ . 1 . 2]" 1
96 1 14 VAL MG1 1 15 TYR H . . 4.900 3.527 3.317 3.687 . 0 0 "[ . 1 . 2]" 1
97 1 14 VAL MG2 1 15 TYR H . . 4.600 3.979 3.920 4.048 . 0 0 "[ . 1 . 2]" 1
98 1 14 VAL HA 1 17 LEU H . 2.800 3.500 3.163 2.743 3.531 0.057 12 0 "[ . 1 . 2]" 1
99 1 14 VAL HA 1 17 LEU HB2 . 2.500 3.200 2.222 2.154 2.475 0.346 4 0 "[ . 1 . 2]" 1
100 1 14 VAL HA 1 17 LEU HB3 . 3.000 3.800 3.842 3.763 3.959 0.159 8 0 "[ . 1 . 2]" 1
101 1 14 VAL HA 1 17 LEU MD1 . . 3.900 2.346 2.157 3.591 . 0 0 "[ . 1 . 2]" 1
102 1 14 VAL HA 1 18 GLU H . 2.700 3.400 3.576 3.510 3.665 0.265 15 0 "[ . 1 . 2]" 1
103 1 14 VAL HA 1 49 TRP HZ2 . 3.400 4.200 4.225 3.366 4.435 0.235 20 0 "[ . 1 . 2]" 1
104 1 14 VAL MG1 1 49 TRP HE1 . . 5.200 2.549 1.954 3.122 . 0 0 "[ . 1 . 2]" 1
105 1 14 VAL MG1 1 49 TRP HZ2 . . 4.300 3.023 2.476 3.492 . 0 0 "[ . 1 . 2]" 1
106 1 14 VAL MG2 1 49 TRP HE1 . . 5.100 2.782 2.050 3.280 . 0 0 "[ . 1 . 2]" 1
107 1 14 VAL O 1 18 GLU N . 2.700 3.000 2.824 2.794 2.865 . 0 0 "[ . 1 . 2]" 1
108 1 14 VAL O 1 18 GLU H . . 2.000 1.835 1.792 1.954 0.008 12 0 "[ . 1 . 2]" 1
109 1 15 TYR H 1 15 TYR HB2 . 2.200 3.100 2.692 2.595 2.890 . 0 0 "[ . 1 . 2]" 1
110 1 15 TYR H 1 15 TYR HB3 . 2.400 3.000 2.428 2.303 2.506 0.097 18 0 "[ . 1 . 2]" 1
111 1 15 TYR HA 1 15 TYR HB2 . 2.300 2.900 2.378 2.318 2.411 . 0 0 "[ . 1 . 2]" 1
112 1 15 TYR H 1 16 GLU H . 2.600 3.200 2.943 2.866 3.042 . 0 0 "[ . 1 . 2]" 1
113 1 15 TYR HB2 1 16 GLU H . 3.300 4.100 3.976 3.926 4.024 . 0 0 "[ . 1 . 2]" 1
114 1 15 TYR HB3 1 16 GLU H . 2.600 3.800 2.582 2.503 2.673 0.097 19 0 "[ . 1 . 2]" 1
115 1 15 TYR HA 1 18 GLU HB2 . 3.100 4.300 3.024 2.826 3.246 0.274 11 0 "[ . 1 . 2]" 1
116 1 15 TYR O 1 19 ARG N . 2.700 3.000 2.919 2.819 3.068 0.068 12 0 "[ . 1 . 2]" 1
117 1 15 TYR O 1 19 ARG H . . 2.000 1.944 1.872 2.076 0.076 12 0 "[ . 1 . 2]" 1
118 1 16 GLU H 1 16 GLU HA . 2.400 3.000 2.842 2.827 2.861 . 0 0 "[ . 1 . 2]" 1
119 1 16 GLU H 1 16 GLU HB2 . 2.500 3.100 2.457 2.199 3.672 0.572 1 1 "[+ . 1 . 2]" 1
120 1 16 GLU H 1 16 GLU HB3 . 2.700 3.300 3.484 2.633 3.603 0.303 18 0 "[ . 1 . 2]" 1
121 1 16 GLU H 1 16 GLU QG . 2.700 3.300 2.608 1.967 3.954 0.733 1 4 "[+ - .* 1 *. 2]" 1
122 1 16 GLU HA 1 16 GLU HB2 . 2.500 3.100 2.986 2.445 3.064 0.055 1 0 "[ . 1 . 2]" 1
123 1 16 GLU HA 1 16 GLU HB3 . 2.500 3.100 2.566 2.309 3.041 0.191 1 0 "[ . 1 . 2]" 1
124 1 16 GLU HA 1 16 GLU QG . 2.800 3.400 2.631 2.234 3.316 0.566 18 4 "[ .** 1 .- + 2]" 1
125 1 16 GLU H 1 17 LEU H . 2.600 3.200 2.775 2.714 2.911 . 0 0 "[ . 1 . 2]" 1
126 1 16 GLU HA 1 17 LEU H . 3.100 3.700 3.595 3.566 3.656 . 0 0 "[ . 1 . 2]" 1
127 1 16 GLU HB2 1 17 LEU H . 2.800 3.900 2.840 2.461 3.925 0.339 3 0 "[ . 1 . 2]" 1
128 1 16 GLU HB3 1 17 LEU H . 3.100 3.900 3.517 2.718 4.230 0.382 6 0 "[ . 1 . 2]" 1
129 1 16 GLU QG 1 17 LEU H . 3.600 4.400 4.157 2.512 4.620 1.088 1 1 "[+ . 1 . 2]" 1
130 1 16 GLU HA 1 19 ARG H . 2.800 3.700 3.627 3.378 3.778 0.078 10 0 "[ . 1 . 2]" 1
131 1 16 GLU HA 1 19 ARG HB3 . 2.500 3.200 2.572 2.351 3.180 0.149 1 0 "[ . 1 . 2]" 1
132 1 16 GLU HA 1 19 ARG HB2 . 2.900 3.600 3.443 3.045 3.728 0.128 10 0 "[ . 1 . 2]" 1
133 1 16 GLU HA 1 19 ARG QD . 3.800 4.800 3.979 2.728 5.120 1.072 2 3 "[ + . 1 .- *]" 1
134 1 16 GLU HA 1 20 ARG H . 4.100 5.100 4.029 3.834 4.520 0.266 10 0 "[ . 1 . 2]" 1
135 1 16 GLU HB2 1 39 ILE MG . . 4.900 2.880 2.186 3.678 . 0 0 "[ . 1 . 2]" 1
136 1 16 GLU HB2 1 39 ILE MD . . 4.900 3.480 2.443 4.522 . 0 0 "[ . 1 . 2]" 1
137 1 16 GLU HB3 1 39 ILE MG . . 4.900 2.697 2.141 4.474 . 0 0 "[ . 1 . 2]" 1
138 1 16 GLU HB3 1 39 ILE MD . . 5.100 3.837 2.823 4.645 . 0 0 "[ . 1 . 2]" 1
139 1 16 GLU O 1 20 ARG N . 2.700 3.000 2.953 2.773 3.316 0.316 14 0 "[ . 1 . 2]" 1
140 1 16 GLU O 1 20 ARG H . . 2.000 2.006 1.860 2.366 0.366 14 0 "[ . 1 . 2]" 1
141 1 17 LEU H 1 17 LEU HA . 2.600 3.200 2.827 2.752 2.871 . 0 0 "[ . 1 . 2]" 1
142 1 17 LEU H 1 17 LEU HB2 . 2.100 3.100 2.390 2.250 2.508 . 0 0 "[ . 1 . 2]" 1
143 1 17 LEU H 1 17 LEU HB3 . 2.900 3.500 3.550 3.467 3.604 0.104 12 0 "[ . 1 . 2]" 1
144 1 17 LEU H 1 17 LEU HG . 2.400 3.000 2.440 2.140 3.442 0.442 8 0 "[ . 1 . 2]" 1
145 1 17 LEU H 1 17 LEU MD2 . . 4.900 3.668 2.926 3.987 . 0 0 "[ . 1 . 2]" 1
146 1 17 LEU H 1 17 LEU MD1 . . 4.800 3.311 2.077 4.009 . 0 0 "[ . 1 . 2]" 1
147 1 17 LEU HA 1 17 LEU HB3 . 2.500 3.100 2.516 2.417 2.604 0.083 12 0 "[ . 1 . 2]" 1
148 1 17 LEU HA 1 17 LEU HB2 . 2.600 3.300 3.031 3.016 3.049 . 0 0 "[ . 1 . 2]" 1
149 1 17 LEU HA 1 17 LEU HG . 2.500 3.100 2.780 2.163 3.312 0.337 8 0 "[ . 1 . 2]" 1
150 1 17 LEU HA 1 17 LEU MD2 . . 3.700 2.237 1.959 3.580 . 0 0 "[ . 1 . 2]" 1
151 1 17 LEU HA 1 17 LEU MD1 . . 4.600 3.804 2.908 3.899 . 0 0 "[ . 1 . 2]" 1
152 1 17 LEU HB2 1 17 LEU HG . 2.600 3.300 2.657 2.383 3.037 0.217 12 0 "[ . 1 . 2]" 1
153 1 17 LEU HB3 1 17 LEU HG . 2.900 3.500 3.001 2.580 3.043 0.320 8 0 "[ . 1 . 2]" 1
154 1 17 LEU H 1 18 GLU H . 2.500 3.100 2.896 2.657 3.109 0.009 20 0 "[ . 1 . 2]" 1
155 1 17 LEU HA 1 18 GLU H . 3.500 4.400 3.623 3.542 3.740 . 0 0 "[ . 1 . 2]" 1
156 1 17 LEU HB2 1 18 GLU H . 2.500 3.100 2.538 2.413 3.011 0.087 14 0 "[ . 1 . 2]" 1
157 1 17 LEU HB3 1 18 GLU H . 3.000 3.600 3.409 3.224 3.685 0.085 12 0 "[ . 1 . 2]" 1
158 1 17 LEU MD1 1 18 GLU H . . 5.000 4.416 4.315 4.929 . 0 0 "[ . 1 . 2]" 1
159 1 17 LEU HA 1 20 ARG H . 3.400 4.200 3.590 3.223 3.861 0.177 12 0 "[ . 1 . 2]" 1
160 1 17 LEU HA 1 35 LEU MD1 . . 5.600 3.553 2.978 5.502 . 0 0 "[ . 1 . 2]" 1
161 1 17 LEU MD2 1 35 LEU MD2 . . 4.800 2.431 1.902 4.713 . 0 0 "[ . 1 . 2]" 1
162 1 17 LEU HA 1 35 LEU MD2 . . 4.600 4.136 2.963 4.893 0.293 15 0 "[ . 1 . 2]" 1
163 1 17 LEU H 1 39 ILE MD . . 5.400 3.930 3.317 4.405 . 0 0 "[ . 1 . 2]" 1
164 1 17 LEU HG 1 39 ILE MD . . 4.200 2.456 2.085 3.612 . 0 0 "[ . 1 . 2]" 1
165 1 17 LEU MD1 1 39 ILE MD . . 5.300 2.507 1.817 3.023 . 0 0 "[ . 1 . 2]" 1
166 1 17 LEU HG 1 41 LEU QD . . 4.200 3.881 3.367 4.587 0.387 9 0 "[ . 1 . 2]" 1
167 1 17 LEU MD1 1 41 LEU QD . . 5.000 2.340 1.985 2.768 . 0 0 "[ . 1 . 2]" 1
168 1 17 LEU HB3 1 49 TRP HZ3 . 3.900 4.800 3.655 3.464 3.874 0.436 8 0 "[ . 1 . 2]" 1
169 1 17 LEU HB3 1 49 TRP HZ2 . 3.400 4.200 3.348 3.144 3.683 0.256 16 0 "[ . 1 . 2]" 1
170 1 17 LEU HB3 1 49 TRP HH2 . 3.500 5.600 3.645 3.464 3.877 0.036 8 0 "[ . 1 . 2]" 1
171 1 17 LEU MD2 1 49 TRP HE3 . . 4.400 3.128 2.610 4.658 0.258 12 0 "[ . 1 . 2]" 1
172 1 17 LEU MD2 1 49 TRP HB3 . . 4.400 3.316 2.558 4.896 0.496 12 0 "[ . 1 . 2]" 1
173 1 17 LEU MD1 1 49 TRP HD1 . . 5.500 3.303 2.965 4.864 . 0 0 "[ . 1 . 2]" 1
174 1 17 LEU MD1 1 49 TRP HE1 . . 5.200 3.362 3.013 4.646 . 0 0 "[ . 1 . 2]" 1
175 1 17 LEU MD1 1 49 TRP HZ2 . . 5.400 4.356 4.111 5.183 . 0 0 "[ . 1 . 2]" 1
176 1 17 LEU MD2 1 50 PHE H . . 5.400 4.656 3.983 6.103 0.703 12 1 "[ . 1 + . 2]" 1
177 1 17 LEU MD2 1 50 PHE QR . . 5.300 2.229 2.093 2.432 . 0 0 "[ . 1 . 2]" 1
178 1 17 LEU HA 1 50 PHE QR . . 6.800 3.581 3.243 3.952 . 0 0 "[ . 1 . 2]" 1
179 1 17 LEU O 1 21 PHE N . 2.700 3.000 2.881 2.814 3.025 0.025 14 0 "[ . 1 . 2]" 1
180 1 17 LEU O 1 21 PHE H . . 2.000 1.899 1.838 2.024 0.024 14 0 "[ . 1 . 2]" 1
181 1 18 GLU H 1 18 GLU HA . 2.500 3.100 2.818 2.757 2.852 . 0 0 "[ . 1 . 2]" 1
182 1 18 GLU H 1 18 GLU HB2 . 2.400 3.000 2.328 2.167 2.379 0.233 17 0 "[ . 1 . 2]" 1
183 1 18 GLU H 1 18 GLU HB3 . 2.800 3.400 3.522 3.462 3.545 0.145 1 0 "[ . 1 . 2]" 1
184 1 18 GLU H 1 18 GLU HG2 . 2.600 3.300 3.664 3.414 4.216 0.916 17 5 "[ . * 1 **+ -]" 1
185 1 18 GLU H 1 18 GLU HG3 . 2.500 3.500 2.633 2.265 3.621 0.235 9 0 "[ . 1 . 2]" 1
186 1 18 GLU HA 1 18 GLU HB2 . 2.500 3.100 3.035 2.980 3.054 . 0 0 "[ . 1 . 2]" 1
187 1 18 GLU H 1 19 ARG H . 2.500 3.100 2.830 2.702 2.982 . 0 0 "[ . 1 . 2]" 1
188 1 18 GLU HB3 1 19 ARG H . 2.600 3.300 3.376 3.316 3.453 0.153 13 0 "[ . 1 . 2]" 1
189 1 18 GLU HB2 1 19 ARG H . 2.600 3.300 2.655 2.453 3.049 0.147 12 0 "[ . 1 . 2]" 1
190 1 18 GLU HA 1 21 PHE H . 2.700 3.400 3.338 3.045 3.495 0.095 18 0 "[ . 1 . 2]" 1
191 1 18 GLU HA 1 21 PHE QB . . 4.300 2.309 2.144 2.614 . 0 0 "[ . 1 . 2]" 1
192 1 18 GLU HA 1 49 TRP HZ2 . 3.000 3.700 3.211 2.952 3.405 0.048 1 0 "[ . 1 . 2]" 1
193 1 18 GLU HA 1 49 TRP HH2 . 2.400 3.000 2.288 2.206 2.337 0.194 6 0 "[ . 1 . 2]" 1
194 1 18 GLU HB2 1 49 TRP HZ2 . 3.800 4.600 4.294 3.641 4.529 0.159 8 0 "[ . 1 . 2]" 1
195 1 18 GLU HB3 1 49 TRP HZ2 . 3.600 4.600 4.575 4.399 4.788 0.188 16 0 "[ . 1 . 2]" 1
196 1 18 GLU HB2 1 49 TRP HH2 . 3.900 5.100 4.935 4.444 5.100 . 0 0 "[ . 1 . 2]" 1
197 1 18 GLU HG2 1 49 TRP HZ2 . 2.600 3.400 2.793 2.238 4.155 0.755 16 3 "[ . 1 *+ -]" 1
198 1 18 GLU HG2 1 49 TRP HH2 . 3.500 4.400 3.457 2.821 4.818 0.679 19 4 "[ - *. 1 * . +2]" 1
199 1 18 GLU HG3 1 49 TRP HZ2 . 2.600 3.300 2.305 2.015 3.035 0.585 8 2 "[ . + 1 . - 2]" 1
200 1 18 GLU HG3 1 49 TRP HH2 . 2.800 3.600 3.575 2.424 3.974 0.376 8 0 "[ . 1 . 2]" 1
201 1 18 GLU H 1 49 TRP HZ2 . 3.300 4.200 3.274 2.836 3.640 0.464 15 0 "[ . 1 . 2]" 1
202 1 18 GLU H 1 49 TRP HH2 . 3.600 4.500 3.939 3.665 4.134 . 0 0 "[ . 1 . 2]" 1
203 1 18 GLU O 1 22 LYS N . 2.700 3.000 2.977 2.804 3.565 0.565 12 1 "[ . 1 + . 2]" 1
204 1 18 GLU O 1 22 LYS H . . 2.000 2.019 1.855 2.770 0.770 12 1 "[ . 1 + . 2]" 1
205 1 19 ARG H 1 19 ARG HB3 . 2.500 3.100 2.554 2.435 2.859 0.065 1 0 "[ . 1 . 2]" 1
206 1 19 ARG H 1 19 ARG HB2 . 2.500 3.100 2.468 2.363 2.649 0.137 14 0 "[ . 1 . 2]" 1
207 1 19 ARG HB2 1 19 ARG QD . 2.700 3.400 2.773 2.340 3.439 0.360 2 0 "[ . 1 . 2]" 1
208 1 19 ARG HB3 1 19 ARG QD . 3.100 3.900 2.711 2.173 3.469 0.927 20 10 "[ * ***** 1 *-. * +]" 1
209 1 19 ARG HB2 1 19 ARG HE . 3.700 4.500 3.904 3.249 4.743 0.451 5 0 "[ . 1 . 2]" 1
210 1 19 ARG HB3 1 19 ARG HE . 3.200 4.000 3.412 2.758 4.298 0.442 16 0 "[ . 1 . 2]" 1
211 1 19 ARG HE 1 19 ARG QG . 3.300 3.900 2.826 2.275 3.469 1.025 2 12 "[*+* . -* * ***** *]" 1
212 1 19 ARG QD 1 19 ARG HE . 2.600 3.100 2.298 2.145 2.527 0.455 6 0 "[ . 1 . 2]" 1
213 1 19 ARG H 1 20 ARG H . 2.200 3.900 2.859 2.710 2.938 . 0 0 "[ . 1 . 2]" 1
214 1 19 ARG HA 1 20 ARG H . 3.000 3.600 3.600 3.539 3.626 0.026 17 0 "[ . 1 . 2]" 1
215 1 19 ARG HB2 1 20 ARG H . 3.400 4.200 3.920 3.734 4.129 . 0 0 "[ . 1 . 2]" 1
216 1 19 ARG HB3 1 20 ARG H . 2.800 3.400 2.615 2.485 2.876 0.315 5 0 "[ . 1 . 2]" 1
217 1 20 ARG H 1 20 ARG HA . 2.600 3.300 2.853 2.803 2.901 . 0 0 "[ . 1 . 2]" 1
218 1 20 ARG H 1 20 ARG QB . 2.500 3.200 2.223 2.159 2.287 0.341 7 0 "[ . 1 . 2]" 1
219 1 20 ARG H 1 20 ARG QG . . 4.700 3.997 3.803 4.083 . 0 0 "[ . 1 . 2]" 1
220 1 20 ARG HA 1 20 ARG QD . 2.500 3.100 2.154 1.971 2.328 0.529 4 1 "[ +. 1 . 2]" 1
221 1 20 ARG HA 1 20 ARG HE . 3.000 4.200 3.992 2.901 4.500 0.300 4 0 "[ . 1 . 2]" 1
222 1 20 ARG QB 1 20 ARG QD . 3.200 3.700 2.535 2.189 2.890 1.011 16 14 "[****** * 1* * .+*-**]" 1
223 1 20 ARG QD 1 20 ARG HE . 2.600 3.000 2.343 2.119 2.521 0.481 8 0 "[ . 1 . 2]" 1
224 1 20 ARG QB 1 21 PHE H . 3.300 3.400 2.466 2.299 2.714 1.001 8 20 [***-***+************] 1
225 1 20 ARG H 1 21 PHE H . 2.600 3.200 2.686 2.471 2.803 0.129 20 0 "[ . 1 . 2]" 1
226 1 20 ARG HA 1 21 PHE H . 3.100 4.000 3.602 3.562 3.634 . 0 0 "[ . 1 . 2]" 1
227 1 20 ARG HA 1 23 GLN QB . . 4.500 2.982 2.309 3.600 . 0 0 "[ . 1 . 2]" 1
228 1 20 ARG HA 1 23 GLN QG . 3.300 4.500 4.268 3.327 5.010 0.510 3 1 "[ + . 1 . 2]" 1
229 1 20 ARG HA 1 50 PHE HZ . 4.500 5.800 4.957 4.708 5.351 . 0 0 "[ . 1 . 2]" 1
230 1 20 ARG QB 1 50 PHE HZ . 3.000 3.300 2.299 2.179 2.500 0.821 2 19 "[*+****** *****-*****]" 1
231 1 20 ARG QG 1 50 PHE HZ . . 4.200 2.542 2.178 3.730 . 0 0 "[ . 1 . 2]" 1
232 1 20 ARG QD 1 50 PHE HZ . 3.100 3.900 4.284 3.658 4.488 0.588 3 7 "[* +*. * * *.- 2]" 1
233 1 20 ARG QB 1 50 PHE QR . . 7.800 3.484 3.299 3.626 . 0 0 "[ . 1 . 2]" 1
234 1 21 PHE H 1 21 PHE QB . . 3.700 2.153 2.117 2.199 . 0 0 "[ . 1 . 2]" 1
235 1 21 PHE H 1 22 LYS H . 2.700 3.300 2.916 2.733 3.069 . 0 0 "[ . 1 . 2]" 1
236 1 21 PHE HA 1 22 LYS H . . 3.500 3.577 3.521 3.615 0.115 20 0 "[ . 1 . 2]" 1
237 1 21 PHE QB 1 22 LYS H . . 4.100 2.645 2.439 3.047 . 0 0 "[ . 1 . 2]" 1
238 1 21 PHE HA 1 24 GLN H . 3.300 4.000 3.907 3.173 4.204 0.204 9 0 "[ . 1 . 2]" 1
239 1 21 PHE QB 1 49 TRP HZ3 . . 3.900 2.216 2.153 2.317 . 0 0 "[ . 1 . 2]" 1
240 1 21 PHE QB 1 49 TRP HZ2 . . 4.400 4.198 4.148 4.299 . 0 0 "[ . 1 . 2]" 1
241 1 21 PHE QB 1 49 TRP HH2 . . 4.400 2.142 2.108 2.234 . 0 0 "[ . 1 . 2]" 1
242 1 21 PHE H 1 49 TRP HZ3 . 3.000 4.000 4.104 4.058 4.154 0.154 14 0 "[ . 1 . 2]" 1
243 1 21 PHE H 1 49 TRP HH2 . 4.000 5.400 3.850 3.730 3.962 0.270 9 0 "[ . 1 . 2]" 1
244 1 21 PHE QR 1 49 TRP HZ3 . . 5.600 2.568 2.209 3.399 . 0 0 "[ . 1 . 2]" 1
245 1 21 PHE QR 1 49 TRP HH2 . . 6.900 3.395 3.044 3.594 . 0 0 "[ . 1 . 2]" 1
246 1 21 PHE QR 1 50 PHE HA . . 5.400 3.309 2.765 4.166 . 0 0 "[ . 1 . 2]" 1
247 1 21 PHE QR 1 50 PHE QR . . 7.500 2.247 2.101 2.454 . 0 0 "[ . 1 . 2]" 1
248 1 21 PHE H 1 50 PHE HZ . 3.300 4.100 3.471 3.238 3.837 0.062 18 0 "[ . 1 . 2]" 1
249 1 21 PHE HA 1 50 PHE HZ . 3.500 4.400 3.820 3.190 4.195 0.310 16 0 "[ . 1 . 2]" 1
250 1 21 PHE HA 1 50 PHE QR . . 5.900 2.378 2.179 2.714 . 0 0 "[ . 1 . 2]" 1
251 1 21 PHE QB 1 50 PHE QR . . 7.300 3.034 2.578 3.437 . 0 0 "[ . 1 . 2]" 1
252 1 21 PHE QR 1 53 HIS HB2 . . 6.200 2.996 2.377 3.856 . 0 0 "[ . 1 . 2]" 1
253 1 21 PHE QR 1 54 ARG HA . . 5.800 3.250 2.727 4.129 . 0 0 "[ . 1 . 2]" 1
254 1 21 PHE HZ 1 54 ARG HA . 2.500 3.200 2.501 2.290 3.276 0.210 8 0 "[ . 1 . 2]" 1
255 1 21 PHE HZ 1 57 MET QG . . 3.400 2.707 2.176 3.786 0.386 9 0 "[ . 1 . 2]" 1
256 1 21 PHE QR 1 57 MET QG . . 5.700 3.183 2.275 4.498 . 0 0 "[ . 1 . 2]" 1
257 1 22 LYS H 1 22 LYS HA . . 2.900 2.846 2.760 2.946 0.046 6 0 "[ . 1 . 2]" 1
258 1 22 LYS H 1 22 LYS QB . . 3.700 2.306 2.101 2.611 . 0 0 "[ . 1 . 2]" 1
259 1 22 LYS H 1 22 LYS QG . . 4.600 3.184 2.101 4.034 . 0 0 "[ . 1 . 2]" 1
260 1 22 LYS H 1 22 LYS QD . . 5.000 4.081 3.408 4.481 . 0 0 "[ . 1 . 2]" 1
261 1 22 LYS H 1 23 GLN H . 2.500 3.100 2.727 2.540 3.104 0.004 13 0 "[ . 1 . 2]" 1
262 1 22 LYS HA 1 23 GLN H . 2.600 3.200 3.403 2.917 3.530 0.330 18 0 "[ . 1 . 2]" 1
263 1 22 LYS QB 1 23 GLN H . . 4.300 3.025 2.366 4.049 . 0 0 "[ . 1 . 2]" 1
264 1 23 GLN H 1 23 GLN HA . 2.400 3.000 2.927 2.832 2.996 . 0 0 "[ . 1 . 2]" 1
265 1 23 GLN H 1 23 GLN QB . . 3.700 2.368 2.181 2.739 . 0 0 "[ . 1 . 2]" 1
266 1 23 GLN H 1 23 GLN QG . 3.200 3.300 3.298 2.360 3.991 0.840 18 15 "[-***. ***** ***+**]" 1
267 1 23 GLN HE22 1 23 GLN QG . 3.600 4.200 3.371 3.263 3.447 0.337 10 0 "[ . 1 . 2]" 1
268 1 23 GLN H 1 24 GLN H . 2.200 2.800 2.564 2.063 2.852 0.137 6 0 "[ . 1 . 2]" 1
269 1 23 GLN QB 1 24 GLN H . . 4.300 2.322 2.052 3.212 . 0 0 "[ . 1 . 2]" 1
270 1 23 GLN HA 1 24 GLN H . 2.900 3.600 3.586 3.400 3.646 0.046 14 0 "[ . 1 . 2]" 1
271 1 24 GLN H 1 24 GLN HA . 2.600 3.300 2.925 2.490 2.999 0.110 7 0 "[ . 1 . 2]" 1
272 1 24 GLN H 1 24 GLN HB2 . 3.000 3.800 2.908 2.084 4.036 0.916 20 4 "[ - . * 1 * . +]" 1
273 1 24 GLN H 1 24 GLN HB3 . 2.700 3.600 3.037 2.235 3.841 0.465 10 0 "[ . 1 . 2]" 1
274 1 24 GLN H 1 24 GLN QG . . 4.300 3.500 2.423 4.063 . 0 0 "[ . 1 . 2]" 1
275 1 24 GLN HA 1 24 GLN HB2 . 2.700 3.300 2.638 2.330 3.045 0.370 10 0 "[ . 1 . 2]" 1
276 1 24 GLN HA 1 24 GLN HB3 . 2.600 3.200 2.808 2.410 3.053 0.190 14 0 "[ . 1 . 2]" 1
277 1 24 GLN HB3 1 24 GLN QE . 3.800 4.700 3.482 2.435 4.136 1.365 3 7 "[ -+*.* * 1 * *2]" 1
278 1 24 GLN H 1 25 LYS H . 3.800 4.700 4.324 3.668 4.610 0.132 19 0 "[ . 1 . 2]" 1
279 1 24 GLN HA 1 25 LYS H . . 2.600 2.209 2.133 2.347 . 0 0 "[ . 1 . 2]" 1
280 1 24 GLN HB2 1 25 LYS H . 3.400 4.200 4.045 2.724 4.567 0.676 14 2 "[ . 1 +. - 2]" 1
281 1 24 GLN HB3 1 25 LYS H . 3.400 4.200 3.877 2.580 4.399 0.820 6 2 "[ .+ 1 . -]" 1
282 1 24 GLN QG 1 25 LYS H . . 4.800 3.342 2.170 4.341 . 0 0 "[ . 1 . 2]" 1
283 1 24 GLN QE 1 28 SER H . 4.200 5.200 4.139 2.644 5.657 1.556 15 9 "[* **- *1 * +* * 2]" 1
284 1 25 LYS H 1 25 LYS HA . 2.600 3.300 2.837 2.223 2.986 0.377 14 0 "[ . 1 . 2]" 1
285 1 25 LYS H 1 25 LYS QB . 2.500 3.200 2.408 2.059 3.291 0.441 4 0 "[ . 1 . 2]" 1
286 1 25 LYS H 1 25 LYS QG . . 4.300 3.064 1.967 3.997 . 0 0 "[ . 1 . 2]" 1
287 1 25 LYS HA 1 25 LYS QB . 2.500 3.100 2.366 2.074 2.542 0.426 17 0 "[ . 1 . 2]" 1
288 1 25 LYS HA 1 25 LYS QD . 3.100 3.600 2.513 2.115 3.610 0.985 16 14 "[** .* ******-*+ * *]" 1
289 1 25 LYS QB 1 25 LYS QD . 2.700 3.100 2.403 2.160 2.935 0.540 4 1 "[ +. 1 . 2]" 1
290 1 25 LYS HA 1 26 TYR H . 3.400 4.300 3.321 2.765 3.618 0.635 13 4 "[ . * 1- + . * 2]" 1
291 1 25 LYS QB 1 26 TYR H . 3.500 4.400 3.064 2.122 4.098 1.378 10 10 "[* *.* *-+ *. ***]" 1
292 1 25 LYS QD 1 26 TYR H . 3.200 4.400 4.459 2.844 4.928 0.528 16 1 "[ . 1 .+ 2]" 1
293 1 25 LYS H 1 26 TYR H . 2.600 3.200 2.881 2.323 3.417 0.277 20 0 "[ . 1 . 2]" 1
294 1 26 TYR H 1 26 TYR HB2 . 2.800 3.900 3.015 2.486 3.877 0.314 19 0 "[ . 1 . 2]" 1
295 1 26 TYR H 1 26 TYR HB3 . 3.200 4.400 3.887 3.618 4.044 . 0 0 "[ . 1 . 2]" 1
296 1 26 TYR HA 1 26 TYR HB2 . 2.800 3.900 3.041 3.008 3.062 . 0 0 "[ . 1 . 2]" 1
297 1 26 TYR HA 1 26 TYR HB3 . 2.500 3.400 2.531 2.341 2.711 0.159 13 0 "[ . 1 . 2]" 1
298 1 26 TYR HA 1 27 LEU H . 2.500 3.300 2.282 2.181 2.437 0.319 3 0 "[ . 1 . 2]" 1
299 1 26 TYR HB2 1 27 LEU H . 3.700 4.700 4.139 3.741 4.602 . 0 0 "[ . 1 . 2]" 1
300 1 26 TYR HB3 1 27 LEU H . 3.100 3.900 3.153 2.519 4.187 0.581 2 2 "[ + .- 1 . 2]" 1
301 1 27 LEU H 1 27 LEU HA . 2.700 3.300 2.884 2.275 2.982 0.425 14 0 "[ . 1 . 2]" 1
302 1 27 LEU H 1 27 LEU HB2 . 2.300 3.300 2.472 2.276 3.354 0.054 14 0 "[ . 1 . 2]" 1
303 1 27 LEU H 1 27 LEU HB3 . 3.000 3.700 3.619 3.526 3.827 0.127 14 0 "[ . 1 . 2]" 1
304 1 27 LEU H 1 27 LEU HG . 2.700 3.500 3.062 2.352 3.632 0.348 14 0 "[ . 1 . 2]" 1
305 1 27 LEU HA 1 27 LEU HB2 . 3.000 3.800 3.037 3.019 3.057 . 0 0 "[ . 1 . 2]" 1
306 1 27 LEU HA 1 27 LEU HB3 . 2.500 3.100 2.490 2.389 2.566 0.111 14 0 "[ . 1 . 2]" 1
307 1 27 LEU HA 1 27 LEU HG . . 3.900 2.417 2.322 2.573 . 0 0 "[ . 1 . 2]" 1
308 1 27 LEU H 1 27 LEU MD2 . . 5.600 4.133 3.862 4.546 . 0 0 "[ . 1 . 2]" 1
309 1 27 LEU HA 1 27 LEU MD1 . . 3.900 3.579 3.076 3.842 . 0 0 "[ . 1 . 2]" 1
310 1 27 LEU HA 1 28 SER H . 2.400 3.000 2.243 2.094 2.417 0.306 10 0 "[ . 1 . 2]" 1
311 1 27 LEU HB2 1 28 SER H . 3.500 4.400 4.135 3.834 4.433 0.033 10 0 "[ . 1 . 2]" 1
312 1 27 LEU HB3 1 28 SER H . 2.800 3.500 3.074 2.641 3.648 0.159 12 0 "[ . 1 . 2]" 1
313 1 27 LEU HG 1 28 SER H . 3.400 4.300 4.410 4.163 4.632 0.332 15 0 "[ . 1 . 2]" 1
314 1 27 LEU MD1 1 28 SER H . . 5.100 5.079 4.885 5.340 0.240 7 0 "[ . 1 . 2]" 1
315 1 27 LEU HB2 1 32 ARG H . 3.700 4.600 4.035 3.578 4.702 0.122 2 0 "[ . 1 . 2]" 1
316 1 27 LEU MD2 1 32 ARG H . . 5.200 3.780 3.473 4.318 . 0 0 "[ . 1 . 2]" 1
317 1 27 LEU MD2 1 32 ARG HB3 . . 4.100 4.026 3.190 4.923 0.823 5 4 "[ + -*1 . * 2]" 1
318 1 27 LEU MD1 1 32 ARG HB3 . . 4.100 4.043 3.323 4.626 0.526 7 1 "[ . + 1 . 2]" 1
319 1 27 LEU MD2 1 32 ARG HA . . 4.000 2.417 2.012 2.903 . 0 0 "[ . 1 . 2]" 1
320 1 27 LEU MD2 1 35 LEU MD1 . . 5.200 2.315 1.940 3.665 . 0 0 "[ . 1 . 2]" 1
321 1 27 LEU MD2 1 35 LEU MD2 . . 5.100 2.656 1.919 3.497 . 0 0 "[ . 1 . 2]" 1
322 1 27 LEU MD2 1 39 ILE MG . . 6.000 4.899 4.573 5.371 . 0 0 "[ . 1 . 2]" 1
323 1 27 LEU MD1 1 46 VAL QG . . 6.000 2.537 1.900 4.032 . 0 0 "[ . 1 . 2]" 1
324 1 27 LEU MD2 1 50 PHE HZ . . 4.800 4.136 3.613 4.848 0.048 14 0 "[ . 1 . 2]" 1
325 1 27 LEU MD2 1 50 PHE QR . . 6.600 3.963 3.202 4.343 . 0 0 "[ . 1 . 2]" 1
326 1 28 SER H 1 28 SER HA . 2.700 3.300 2.916 2.882 2.960 . 0 0 "[ . 1 . 2]" 1
327 1 28 SER H 1 28 SER HB2 . 3.100 4.300 3.567 3.528 3.657 . 0 0 "[ . 1 . 2]" 1
328 1 28 SER H 1 28 SER HB3 . 2.500 3.900 2.699 2.601 2.835 . 0 0 "[ . 1 . 2]" 1
329 1 28 SER HA 1 28 SER HB2 . 2.400 3.100 2.501 2.440 2.547 . 0 0 "[ . 1 . 2]" 1
330 1 28 SER HA 1 28 SER HB3 . 2.400 3.100 2.422 2.386 2.456 0.014 2 0 "[ . 1 . 2]" 1
331 1 28 SER HA 1 29 ALA H . 2.400 3.000 2.542 2.362 2.672 0.038 11 0 "[ . 1 . 2]" 1
332 1 28 SER HB3 1 29 ALA H . 3.400 4.300 3.730 3.642 3.906 . 0 0 "[ . 1 . 2]" 1
333 1 28 SER HB2 1 30 PRO QD . . 5.100 2.514 2.302 2.718 . 0 0 "[ . 1 . 2]" 1
334 1 28 SER H 1 30 PRO HD2 . 4.500 5.700 4.414 4.348 4.505 0.152 16 0 "[ . 1 . 2]" 1
335 1 28 SER H 1 31 GLU H . 3.600 4.600 3.960 3.573 4.282 0.027 7 0 "[ . 1 . 2]" 1
336 1 28 SER H 1 31 GLU HB2 . 2.600 3.200 2.974 2.095 3.673 0.505 15 1 "[ . 1 + 2]" 1
337 1 28 SER H 1 31 GLU HB3 . 2.500 3.700 2.689 2.069 3.697 0.431 1 0 "[ . 1 . 2]" 1
338 1 28 SER H 1 31 GLU QG . . 5.500 3.618 2.746 4.453 . 0 0 "[ . 1 . 2]" 1
339 1 28 SER OG 1 31 GLU N . 2.700 3.000 3.945 3.705 4.190 1.190 14 20 [********-****+******] 1
340 1 28 SER OG 1 31 GLU H . . 2.000 3.036 2.793 3.265 1.265 2 20 [*+*****-************] 1
341 1 28 SER O 1 32 ARG N . 2.700 3.000 2.867 2.810 3.056 0.056 12 0 "[ . 1 . 2]" 1
342 1 28 SER O 1 32 ARG H . . 2.000 1.904 1.851 2.108 0.108 12 0 "[ . 1 . 2]" 1
343 1 29 ALA H 1 29 ALA HA . 2.400 3.300 2.734 2.670 2.793 . 0 0 "[ . 1 . 2]" 1
344 1 29 ALA H 1 30 PRO HD3 . 2.800 3.600 3.317 3.172 3.486 . 0 0 "[ . 1 . 2]" 1
345 1 29 ALA HA 1 32 ARG H . 2.900 4.000 4.009 3.716 4.123 0.123 13 0 "[ . 1 . 2]" 1
346 1 29 ALA O 1 33 GLU N . 2.700 3.000 3.831 3.059 4.476 1.476 13 14 "[*** .*- ***+**** *2]" 1
347 1 29 ALA O 1 33 GLU H . . 2.000 2.901 2.057 3.589 1.589 13 16 "[***-.** ***+**** **]" 1
348 1 30 PRO HA 1 30 PRO HB2 . 2.400 3.100 2.724 2.706 2.737 . 0 0 "[ . 1 . 2]" 1
349 1 30 PRO HA 1 30 PRO HG2 . 2.900 3.700 3.891 3.864 3.913 0.213 6 0 "[ . 1 . 2]" 1
350 1 30 PRO HA 1 31 GLU H . 3.300 4.200 3.576 3.532 3.606 . 0 0 "[ . 1 . 2]" 1
351 1 30 PRO HB2 1 31 GLU H . 2.500 3.500 3.272 3.184 3.384 . 0 0 "[ . 1 . 2]" 1
352 1 30 PRO HB3 1 31 GLU H . 2.900 3.700 4.038 3.982 4.081 0.381 20 0 "[ . 1 . 2]" 1
353 1 30 PRO HG3 1 31 GLU H . 3.900 5.000 3.692 3.621 3.755 0.279 17 0 "[ . 1 . 2]" 1
354 1 30 PRO HD2 1 31 GLU H . 2.700 4.400 2.427 2.126 2.705 0.574 6 1 "[ .+ 1 . 2]" 1
355 1 30 PRO HD3 1 31 GLU H . 3.700 4.700 3.700 3.496 3.856 0.204 6 0 "[ . 1 . 2]" 1
356 1 30 PRO HA 1 33 GLU QB . . 4.200 3.094 2.433 3.629 . 0 0 "[ . 1 . 2]" 1
357 1 31 GLU H 1 31 GLU HA . 2.800 3.500 2.795 2.766 2.836 0.034 6 0 "[ . 1 . 2]" 1
358 1 31 GLU H 1 31 GLU HB2 . 2.200 3.200 2.327 2.195 2.525 0.005 6 0 "[ . 1 . 2]" 1
359 1 31 GLU H 1 31 GLU HB3 . 2.400 3.300 2.931 2.254 3.576 0.276 5 0 "[ . 1 . 2]" 1
360 1 31 GLU HA 1 31 GLU HB3 . 2.500 3.200 2.855 2.463 3.034 0.037 5 0 "[ . 1 . 2]" 1
361 1 31 GLU HA 1 31 GLU HB2 . 2.400 3.100 2.702 2.374 3.049 0.026 18 0 "[ . 1 . 2]" 1
362 1 31 GLU HB2 1 32 ARG H . 2.800 3.500 3.518 2.598 4.149 0.649 1 3 "[+ . 1 - . * 2]" 1
363 1 31 GLU H 1 32 ARG H . 2.500 3.200 2.828 2.685 2.926 . 0 0 "[ . 1 . 2]" 1
364 1 31 GLU QG 1 32 ARG H . . 5.000 4.087 3.491 4.444 . 0 0 "[ . 1 . 2]" 1
365 1 31 GLU HA 1 34 HIS H . 2.800 3.500 3.357 2.925 3.588 0.088 5 0 "[ . 1 . 2]" 1
366 1 31 GLU O 1 35 LEU N . 2.700 3.000 2.875 2.798 2.981 . 0 0 "[ . 1 . 2]" 1
367 1 31 GLU O 1 35 LEU H . . 2.000 1.897 1.853 2.012 0.012 20 0 "[ . 1 . 2]" 1
368 1 32 ARG H 1 32 ARG HA . 2.600 3.300 2.853 2.823 2.884 . 0 0 "[ . 1 . 2]" 1
369 1 32 ARG H 1 32 ARG HB2 . 2.500 3.200 3.398 2.431 3.678 0.478 12 0 "[ . 1 . 2]" 1
370 1 32 ARG H 1 32 ARG QG . 2.900 3.600 2.697 2.015 4.000 0.885 13 11 "[** .* ***+ ** -*]" 1
371 1 32 ARG HA 1 32 ARG HB2 . 2.600 3.500 2.358 2.136 2.537 0.464 7 0 "[ . 1 . 2]" 1
372 1 32 ARG H 1 33 GLU H . 2.600 3.200 2.688 2.527 2.848 0.073 4 0 "[ . 1 . 2]" 1
373 1 32 ARG HA 1 33 GLU H . 2.900 3.600 3.569 3.515 3.617 0.017 5 0 "[ . 1 . 2]" 1
374 1 32 ARG HB2 1 33 GLU H . 3.500 4.400 4.023 3.666 4.510 0.110 7 0 "[ . 1 . 2]" 1
375 1 32 ARG HB3 1 33 GLU H . 3.100 3.800 3.746 2.506 4.201 0.594 9 2 "[ . -+1 . 2]" 1
376 1 32 ARG HA 1 35 LEU H . 3.000 3.600 3.432 2.985 3.650 0.050 10 0 "[ . 1 . 2]" 1
377 1 32 ARG HA 1 35 LEU HB2 . 3.000 4.000 3.671 2.476 4.049 0.524 12 1 "[ . 1 + . 2]" 1
378 1 33 GLU H 1 33 GLU HA . 2.500 3.100 2.871 2.803 2.908 . 0 0 "[ . 1 . 2]" 1
379 1 33 GLU H 1 33 GLU QG . . 4.200 3.336 2.209 3.982 . 0 0 "[ . 1 . 2]" 1
380 1 33 GLU H 1 34 HIS H . 2.500 3.600 2.574 2.465 2.882 0.035 1 0 "[ . 1 . 2]" 1
381 1 33 GLU HA 1 34 HIS H . 3.100 3.700 3.591 3.566 3.642 . 0 0 "[ . 1 . 2]" 1
382 1 33 GLU QB 1 34 HIS H . . 4.000 2.580 2.396 2.752 . 0 0 "[ . 1 . 2]" 1
383 1 33 GLU HA 1 36 ALA H . 2.800 3.600 3.384 3.085 3.680 0.080 15 0 "[ . 1 . 2]" 1
384 1 33 GLU O 1 37 SER N . 2.700 3.000 3.003 2.872 3.511 0.511 20 1 "[ . 1 . +]" 1
385 1 33 GLU O 1 37 SER H . . 2.000 2.036 1.914 2.598 0.598 20 1 "[ . 1 . +]" 1
386 1 34 HIS HA 1 34 HIS HD2 . 3.500 4.400 4.101 2.772 4.655 0.728 11 1 "[ . 1+ . 2]" 1
387 1 34 HIS HA 1 37 SER QB . . 3.700 2.999 2.768 3.215 . 0 0 "[ . 1 . 2]" 1
388 1 34 HIS O 1 38 MET N . 2.700 3.000 2.957 2.863 3.622 0.622 15 1 "[ . 1 + 2]" 1
389 1 34 HIS O 1 38 MET H . . 2.000 1.974 1.879 2.753 0.753 15 1 "[ . 1 + 2]" 1
390 1 35 LEU H 1 35 LEU HA . 2.600 3.300 2.805 2.774 2.846 . 0 0 "[ . 1 . 2]" 1
391 1 35 LEU H 1 35 LEU HB2 . 2.300 3.200 2.527 2.088 2.767 0.212 15 0 "[ . 1 . 2]" 1
392 1 35 LEU H 1 35 LEU HB3 . 2.400 3.300 2.453 2.224 3.471 0.176 3 0 "[ . 1 . 2]" 1
393 1 35 LEU H 1 35 LEU HG . 2.500 4.000 4.294 4.011 4.402 0.402 15 0 "[ . 1 . 2]" 1
394 1 35 LEU H 1 35 LEU MD1 . . 5.500 4.141 2.508 4.488 . 0 0 "[ . 1 . 2]" 1
395 1 35 LEU H 1 35 LEU MD2 . . 4.700 4.001 3.646 4.203 . 0 0 "[ . 1 . 2]" 1
396 1 35 LEU HA 1 35 LEU HB2 . 2.300 3.000 2.441 2.301 2.991 . 0 0 "[ . 1 . 2]" 1
397 1 35 LEU HA 1 35 LEU HB3 . 2.200 2.900 2.984 2.709 3.028 0.128 11 0 "[ . 1 . 2]" 1
398 1 35 LEU HA 1 35 LEU MD1 . . 3.900 2.985 2.235 3.635 . 0 0 "[ . 1 . 2]" 1
399 1 35 LEU H 1 36 ALA H . 2.600 3.300 2.805 2.659 2.902 . 0 0 "[ . 1 . 2]" 1
400 1 35 LEU HA 1 36 ALA H . 3.600 4.500 3.640 3.614 3.660 . 0 0 "[ . 1 . 2]" 1
401 1 35 LEU HB3 1 36 ALA H . 3.100 4.200 2.687 2.475 3.021 0.625 19 6 "[ *. * *- *+2]" 1
402 1 35 LEU HA 1 38 MET HB2 . . 3.400 3.333 2.437 4.114 0.714 12 3 "[ - * 1 + . 2]" 1
403 1 35 LEU MD1 1 39 ILE MD . . 5.200 2.614 2.005 4.168 . 0 0 "[ . 1 . 2]" 1
404 1 35 LEU HG 1 39 ILE MD . . 4.100 2.610 2.229 3.339 . 0 0 "[ . 1 . 2]" 1
405 1 35 LEU O 1 39 ILE N . 2.700 3.000 2.838 2.743 2.958 . 0 0 "[ . 1 . 2]" 1
406 1 35 LEU O 1 39 ILE H . . 2.000 1.876 1.798 1.977 0.002 8 0 "[ . 1 . 2]" 1
407 1 36 ALA H 1 36 ALA HA . 2.600 3.200 2.781 2.743 2.818 . 0 0 "[ . 1 . 2]" 1
408 1 36 ALA H 1 37 SER H . 2.500 3.200 2.882 2.751 3.030 . 0 0 "[ . 1 . 2]" 1
409 1 36 ALA HA 1 37 SER H . 3.300 4.200 3.585 3.551 3.601 . 0 0 "[ . 1 . 2]" 1
410 1 36 ALA MB 1 37 SER H . . 3.900 2.570 2.361 2.792 . 0 0 "[ . 1 . 2]" 1
411 1 36 ALA HA 1 39 ILE H . 3.600 4.200 4.223 3.587 4.415 0.215 12 0 "[ . 1 . 2]" 1
412 1 36 ALA HA 1 39 ILE MD . . 5.100 3.746 3.008 4.362 . 0 0 "[ . 1 . 2]" 1
413 1 36 ALA HA 1 41 LEU H . 3.000 3.800 3.316 2.436 3.909 0.564 12 1 "[ . 1 + . 2]" 1
414 1 36 ALA MB 1 43 PRO QD . . 5.000 2.514 2.233 3.624 . 0 0 "[ . 1 . 2]" 1
415 1 36 ALA H 1 46 VAL QG . . 5.600 3.289 2.920 4.006 . 0 0 "[ . 1 . 2]" 1
416 1 37 SER H 1 37 SER HA . 2.300 2.800 2.853 2.800 2.893 0.093 14 0 "[ . 1 . 2]" 1
417 1 37 SER H 1 37 SER QB . . 3.700 2.229 2.214 2.253 . 0 0 "[ . 1 . 2]" 1
418 1 37 SER HA 1 38 MET H . 3.100 3.800 3.599 3.586 3.613 . 0 0 "[ . 1 . 2]" 1
419 1 37 SER QB 1 38 MET H . . 4.100 2.435 2.344 2.706 . 0 0 "[ . 1 . 2]" 1
420 1 38 MET H 1 38 MET HA . 2.400 3.000 2.816 2.779 2.911 . 0 0 "[ . 1 . 2]" 1
421 1 38 MET H 1 38 MET HB2 . 2.700 3.400 2.430 2.340 2.518 0.360 11 0 "[ . 1 . 2]" 1
422 1 38 MET H 1 38 MET HB3 . 2.200 2.800 2.860 2.423 3.625 0.825 15 7 "[ ***. - 1* + *]" 1
423 1 38 MET H 1 38 MET QG . . 4.600 3.386 2.274 4.008 . 0 0 "[ . 1 . 2]" 1
424 1 38 MET H 1 39 ILE H . 3.000 4.100 2.941 2.699 2.998 0.301 15 0 "[ . 1 . 2]" 1
425 1 38 MET HA 1 39 ILE H . 3.200 4.000 3.626 3.605 3.638 . 0 0 "[ . 1 . 2]" 1
426 1 38 MET HB3 1 39 ILE H . 2.600 3.300 2.676 2.258 3.498 0.342 1 0 "[ . 1 . 2]" 1
427 1 38 MET QG 1 39 ILE H . . 4.500 3.606 3.139 4.107 . 0 0 "[ . 1 . 2]" 1
428 1 39 ILE H 1 39 ILE HA . 2.500 3.200 2.864 2.799 2.897 . 0 0 "[ . 1 . 2]" 1
429 1 39 ILE H 1 39 ILE HB . 2.500 3.800 3.605 3.561 3.629 . 0 0 "[ . 1 . 2]" 1
430 1 39 ILE H 1 39 ILE MG . . 4.300 2.112 2.029 2.298 . 0 0 "[ . 1 . 2]" 1
431 1 39 ILE H 1 39 ILE HG13 . 2.900 3.900 3.612 3.240 3.926 0.026 12 0 "[ . 1 . 2]" 1
432 1 39 ILE H 1 39 ILE HG12 . 2.200 3.200 2.589 2.124 2.805 0.076 15 0 "[ . 1 . 2]" 1
433 1 39 ILE H 1 39 ILE MD . . 4.800 3.901 3.650 4.087 . 0 0 "[ . 1 . 2]" 1
434 1 39 ILE HA 1 39 ILE HB . 2.200 2.800 2.294 2.222 2.462 . 0 0 "[ . 1 . 2]" 1
435 1 39 ILE HA 1 39 ILE HG12 . 3.400 4.200 3.931 3.804 4.020 . 0 0 "[ . 1 . 2]" 1
436 1 39 ILE H 1 40 HIS H . 2.100 2.800 2.557 2.366 2.854 0.054 8 0 "[ . 1 . 2]" 1
437 1 39 ILE H 1 40 HIS HA . 4.000 5.000 4.529 4.252 5.048 0.048 8 0 "[ . 1 . 2]" 1
438 1 39 ILE HA 1 40 HIS HD2 . 2.800 3.900 6.861 5.881 7.138 3.238 16 20 [**********-****+****] 1
439 1 39 ILE HA 1 40 HIS H . 3.100 3.800 3.464 3.421 3.540 . 0 0 "[ . 1 . 2]" 1
440 1 39 ILE HB 1 40 HIS H . 2.400 3.700 3.588 3.432 3.681 . 0 0 "[ . 1 . 2]" 1
441 1 39 ILE HB 1 41 LEU QD . . 5.500 3.959 2.682 4.851 . 0 0 "[ . 1 . 2]" 1
442 1 39 ILE MD 1 41 LEU QD . . 5.000 2.114 1.931 2.694 . 0 0 "[ . 1 . 2]" 1
443 1 40 HIS H 1 40 HIS HA . 2.100 2.600 2.354 2.250 2.674 0.074 8 0 "[ . 1 . 2]" 1
444 1 40 HIS HA 1 40 HIS HB2 . 2.500 3.300 3.000 2.982 3.019 . 0 0 "[ . 1 . 2]" 1
445 1 40 HIS HA 1 40 HIS HB3 . 2.200 2.800 2.344 2.229 2.710 . 0 0 "[ . 1 . 2]" 1
446 1 40 HIS HB2 1 40 HIS HD2 . 3.400 4.200 3.897 3.838 3.976 . 0 0 "[ . 1 . 2]" 1
447 1 40 HIS HA 1 41 LEU H . 2.200 3.000 2.165 1.992 3.449 0.449 8 0 "[ . 1 . 2]" 1
448 1 40 HIS H 1 41 LEU H . 2.400 3.100 2.865 2.277 3.263 0.163 9 0 "[ . 1 . 2]" 1
449 1 41 LEU H 1 41 LEU HB2 . 2.600 3.300 2.872 2.482 3.308 0.118 8 0 "[ . 1 . 2]" 1
450 1 41 LEU H 1 41 LEU HG . 2.800 4.000 4.043 3.501 4.478 0.478 15 0 "[ . 1 . 2]" 1
451 1 41 LEU HA 1 41 LEU HG . . 4.000 2.925 2.221 3.832 . 0 0 "[ . 1 . 2]" 1
452 1 41 LEU HB2 1 42 THR H . 2.900 3.600 3.397 2.376 3.660 0.524 16 1 "[ . 1 .+ 2]" 1
453 1 41 LEU HB3 1 42 THR H . 2.400 3.200 2.081 1.925 2.334 0.475 14 0 "[ . 1 . 2]" 1
454 1 41 LEU H 1 42 THR H . 3.500 4.700 4.331 3.889 4.673 . 0 0 "[ . 1 . 2]" 1
455 1 41 LEU HA 1 42 THR H . . 4.500 2.718 2.418 3.388 . 0 0 "[ . 1 . 2]" 1
456 1 41 LEU QD 1 42 THR H . . 5.000 3.110 2.478 3.612 . 0 0 "[ . 1 . 2]" 1
457 1 41 LEU QD 1 45 GLN QB . . 4.800 2.435 2.022 3.083 . 0 0 "[ . 1 . 2]" 1
458 1 41 LEU QD 1 45 GLN QE . . 5.200 3.402 1.962 5.100 . 0 0 "[ . 1 . 2]" 1
459 1 41 LEU QD 1 46 VAL QG . . 6.400 2.520 1.952 3.536 . 0 0 "[ . 1 . 2]" 1
460 1 42 THR H 1 42 THR MG . . 4.000 2.750 2.598 3.102 . 0 0 "[ . 1 . 2]" 1
461 1 42 THR H 1 42 THR HG1 . 3.300 4.100 3.483 3.342 3.824 . 0 0 "[ . 1 . 2]" 1
462 1 42 THR HA 1 43 PRO QD . . 5.700 2.220 2.166 2.283 . 0 0 "[ . 1 . 2]" 1
463 1 42 THR HG1 1 44 THR H . 3.400 4.300 3.567 3.386 3.763 0.014 15 0 "[ . 1 . 2]" 1
464 1 42 THR H 1 45 GLN H . 3.300 4.100 3.434 3.208 3.741 0.092 15 0 "[ . 1 . 2]" 1
465 1 42 THR H 1 45 GLN QB . 3.000 3.700 2.159 1.936 2.570 1.064 8 19 [***-***+***********2] 1
466 1 42 THR HG1 1 45 GLN H . . 3.300 2.498 2.343 2.752 . 0 0 "[ . 1 . 2]" 1
467 1 42 THR HG1 1 45 GLN QB . . 3.700 2.933 2.415 3.522 . 0 0 "[ . 1 . 2]" 1
468 1 42 THR H 1 46 VAL H . . 3.300 3.467 3.390 3.540 0.240 9 0 "[ . 1 . 2]" 1
469 1 42 THR OG1 1 45 GLN N . 2.700 3.000 3.074 2.949 3.321 0.321 8 0 "[ . 1 . 2]" 1
470 1 42 THR OG1 1 45 GLN H . . 2.000 2.092 1.956 2.339 0.339 8 0 "[ . 1 . 2]" 1
471 1 42 THR O 1 46 VAL N . 2.700 3.000 2.920 2.866 3.022 0.022 2 0 "[ . 1 . 2]" 1
472 1 42 THR O 1 46 VAL H . . 2.000 1.912 1.855 2.008 0.008 2 0 "[ . 1 . 2]" 1
473 1 43 PRO HA 1 44 THR H . 2.600 3.300 3.490 3.457 3.510 0.210 4 0 "[ . 1 . 2]" 1
474 1 43 PRO HG3 1 44 THR H . 3.100 3.800 4.121 3.950 4.235 0.435 18 0 "[ . 1 . 2]" 1
475 1 43 PRO HG2 1 44 THR H . 2.600 3.600 2.576 2.369 2.724 0.231 4 0 "[ . 1 . 2]" 1
476 1 43 PRO QB 1 44 THR H . . 5.600 3.371 3.249 3.492 . 0 0 "[ . 1 . 2]" 1
477 1 43 PRO QD 1 44 THR H . . 4.500 2.912 2.807 3.081 . 0 0 "[ . 1 . 2]" 1
478 1 43 PRO O 1 47 LYS N . . 3.000 3.065 2.952 3.293 0.293 20 0 "[ . 1 . 2]" 1
479 1 43 PRO O 1 47 LYS H . . 2.000 2.071 1.960 2.306 0.306 20 0 "[ . 1 . 2]" 1
480 1 44 THR H 1 44 THR HB . 2.700 3.300 2.545 2.496 2.588 0.204 18 0 "[ . 1 . 2]" 1
481 1 44 THR H 1 44 THR HA . 2.700 3.300 2.881 2.854 2.915 . 0 0 "[ . 1 . 2]" 1
482 1 44 THR H 1 44 THR MG . . 4.500 3.769 3.754 3.794 . 0 0 "[ . 1 . 2]" 1
483 1 44 THR HA 1 44 THR MG . . 3.600 2.362 2.342 2.383 . 0 0 "[ . 1 . 2]" 1
484 1 44 THR HA 1 45 GLN H . 2.600 3.600 3.634 3.617 3.654 0.054 20 0 "[ . 1 . 2]" 1
485 1 44 THR HA 1 47 LYS H . 2.700 3.400 3.474 3.289 3.518 0.118 2 0 "[ . 1 . 2]" 1
486 1 44 THR HA 1 48 ILE H . 3.600 5.500 4.111 3.968 4.268 . 0 0 "[ . 1 . 2]" 1
487 1 44 THR O 1 48 ILE N . . 3.000 2.912 2.868 2.986 . 0 0 "[ . 1 . 2]" 1
488 1 44 THR O 1 48 ILE H . . 2.000 1.944 1.906 2.026 0.026 19 0 "[ . 1 . 2]" 1
489 1 45 GLN H 1 45 GLN QB . 2.500 3.300 2.239 2.110 2.378 0.390 10 0 "[ . 1 . 2]" 1
490 1 45 GLN H 1 45 GLN QG . 2.500 3.200 3.272 2.334 3.898 0.698 7 11 "[** *. + - * *.* ***]" 1
491 1 45 GLN HA 1 45 GLN QB . 2.300 3.100 2.407 2.338 2.457 . 0 0 "[ . 1 . 2]" 1
492 1 45 GLN HA 1 45 GLN QG . 2.300 3.000 2.460 2.213 2.788 0.087 18 0 "[ . 1 . 2]" 1
493 1 45 GLN QB 1 45 GLN QG . 2.100 2.800 2.063 1.976 2.115 0.124 10 0 "[ . 1 . 2]" 1
494 1 45 GLN QE 1 45 GLN QG . 2.900 3.300 2.329 2.135 2.544 0.765 10 15 "[*** * ***+***** * -2]" 1
495 1 45 GLN H 1 46 VAL H . 2.700 3.600 2.753 2.692 2.830 0.008 18 0 "[ . 1 . 2]" 1
496 1 45 GLN HA 1 46 VAL H . 2.800 3.500 3.583 3.561 3.600 0.100 2 0 "[ . 1 . 2]" 1
497 1 45 GLN QB 1 46 VAL H . 2.600 3.600 2.588 2.346 2.826 0.254 16 0 "[ . 1 . 2]" 1
498 1 45 GLN HA 1 48 ILE H . 3.300 4.100 3.405 3.204 3.703 0.096 4 0 "[ . 1 . 2]" 1
499 1 45 GLN HA 1 48 ILE HB . 2.200 3.500 2.556 2.387 2.852 . 0 0 "[ . 1 . 2]" 1
500 1 45 GLN O 1 49 TRP N . . 3.000 3.011 2.892 3.278 0.278 18 0 "[ . 1 . 2]" 1
501 1 45 GLN O 1 49 TRP H . . 2.000 2.013 1.882 2.299 0.299 18 0 "[ . 1 . 2]" 1
502 1 46 VAL H 1 46 VAL HA . 2.200 2.800 2.806 2.777 2.828 0.028 4 0 "[ . 1 . 2]" 1
503 1 46 VAL H 1 46 VAL HB . 2.400 3.400 2.414 2.309 2.556 0.091 20 0 "[ . 1 . 2]" 1
504 1 46 VAL HA 1 46 VAL HB . 2.600 3.300 3.038 3.027 3.051 . 0 0 "[ . 1 . 2]" 1
505 1 46 VAL H 1 47 LYS H . 2.600 3.300 3.074 2.940 3.170 . 0 0 "[ . 1 . 2]" 1
506 1 46 VAL HA 1 47 LYS H . 3.500 4.300 3.664 3.639 3.704 . 0 0 "[ . 1 . 2]" 1
507 1 46 VAL HB 1 47 LYS H . 2.500 3.300 2.410 2.307 2.587 0.193 2 0 "[ . 1 . 2]" 1
508 1 46 VAL QG 1 47 LYS H . . 5.700 2.837 2.553 3.016 . 0 0 "[ . 1 . 2]" 1
509 1 46 VAL QG 1 50 PHE H . . 7.000 4.030 3.919 4.146 . 0 0 "[ . 1 . 2]" 1
510 1 46 VAL O 1 50 PHE N . . 3.000 2.960 2.880 3.048 0.048 9 0 "[ . 1 . 2]" 1
511 1 46 VAL O 1 50 PHE H . . 2.000 1.966 1.899 2.044 0.044 9 0 "[ . 1 . 2]" 1
512 1 47 LYS H 1 47 LYS HA . 2.700 3.500 2.785 2.731 2.859 . 0 0 "[ . 1 . 2]" 1
513 1 47 LYS H 1 47 LYS HB3 . 2.400 3.000 2.542 2.223 2.806 0.177 11 0 "[ . 1 . 2]" 1
514 1 47 LYS H 1 47 LYS HB2 . 2.300 3.100 2.280 2.153 2.614 0.147 18 0 "[ . 1 . 2]" 1
515 1 47 LYS H 1 47 LYS HG2 . 3.700 4.700 4.465 4.324 4.571 . 0 0 "[ . 1 . 2]" 1
516 1 47 LYS H 1 47 LYS HG3 . 3.300 4.200 4.355 4.136 4.555 0.355 11 0 "[ . 1 . 2]" 1
517 1 47 LYS H 1 47 LYS HE2 . 3.300 4.200 4.244 3.634 4.748 0.548 7 1 "[ . + 1 . 2]" 1
518 1 47 LYS H 1 47 LYS HE3 . 3.000 3.800 4.197 3.568 4.704 0.904 11 8 "[ * . - *+* ** *]" 1
519 1 47 LYS HA 1 47 LYS HG2 . 2.800 3.400 3.221 2.701 3.850 0.450 12 0 "[ . 1 . 2]" 1
520 1 47 LYS HB2 1 47 LYS HE2 . 2.700 3.400 2.526 2.299 3.745 0.401 16 0 "[ . 1 . 2]" 1
521 1 47 LYS H 1 48 ILE H . 2.500 3.900 2.914 2.691 3.085 . 0 0 "[ . 1 . 2]" 1
522 1 47 LYS HA 1 48 ILE H . 3.400 4.300 3.610 3.590 3.642 . 0 0 "[ . 1 . 2]" 1
523 1 47 LYS HB3 1 48 ILE H . 2.600 3.300 2.670 2.443 2.989 0.157 9 0 "[ . 1 . 2]" 1
524 1 47 LYS HG3 1 48 ILE H . 3.800 4.800 4.668 3.616 5.189 0.389 11 0 "[ . 1 . 2]" 1
525 1 47 LYS HA 1 50 PHE HB3 . 2.700 3.400 3.672 3.614 3.755 0.355 12 0 "[ . 1 . 2]" 1
526 1 47 LYS O 1 51 GLN N . . 3.000 2.832 2.762 2.904 . 0 0 "[ . 1 . 2]" 1
527 1 47 LYS O 1 51 GLN H . . 2.000 1.861 1.812 1.922 . 0 0 "[ . 1 . 2]" 1
528 1 48 ILE H 1 48 ILE HA . 2.600 3.200 2.836 2.794 2.857 . 0 0 "[ . 1 . 2]" 1
529 1 48 ILE H 1 48 ILE HB . 2.200 2.800 2.320 2.291 2.371 . 0 0 "[ . 1 . 2]" 1
530 1 48 ILE H 1 48 ILE MG . . 4.300 3.723 3.712 3.739 . 0 0 "[ . 1 . 2]" 1
531 1 48 ILE H 1 48 ILE QG . 2.600 2.900 2.317 2.226 2.377 0.374 18 0 "[ . 1 . 2]" 1
532 1 48 ILE H 1 48 ILE MD . . 4.800 3.483 3.382 3.669 . 0 0 "[ . 1 . 2]" 1
533 1 48 ILE HA 1 48 ILE QG . 2.800 3.500 2.371 2.245 2.873 0.555 14 16 "[** *** *-***+** ***]" 1
534 1 48 ILE HA 1 48 ILE MD . . 4.300 3.452 2.161 3.780 . 0 0 "[ . 1 . 2]" 1
535 1 48 ILE HB 1 48 ILE QG . 2.600 3.300 2.385 2.169 2.452 0.431 8 0 "[ . 1 . 2]" 1
536 1 48 ILE H 1 49 TRP H . 2.600 3.300 2.819 2.725 2.908 . 0 0 "[ . 1 . 2]" 1
537 1 48 ILE HA 1 49 TRP H . 3.400 4.200 3.622 3.606 3.633 . 0 0 "[ . 1 . 2]" 1
538 1 48 ILE HB 1 49 TRP H . 2.200 3.000 2.640 2.550 2.820 . 0 0 "[ . 1 . 2]" 1
539 1 48 ILE QG 1 49 TRP H . 3.500 4.300 4.229 4.150 4.283 . 0 0 "[ . 1 . 2]" 1
540 1 48 ILE HA 1 51 GLN HB2 . 2.600 3.300 2.877 2.609 3.286 . 0 0 "[ . 1 . 2]" 1
541 1 48 ILE HA 1 51 GLN HB3 . 2.600 3.300 2.963 2.469 3.228 0.131 13 0 "[ . 1 . 2]" 1
542 1 48 ILE HA 1 52 ASN H . 3.300 4.100 4.022 3.896 4.116 0.016 19 0 "[ . 1 . 2]" 1
543 1 48 ILE MG 1 52 ASN H . . 5.200 4.046 3.906 4.148 . 0 0 "[ . 1 . 2]" 1
544 1 48 ILE MG 1 52 ASN QD . . 3.800 2.177 1.984 2.309 . 0 0 "[ . 1 . 2]" 1
545 1 49 TRP H 1 49 TRP HA . 2.500 3.200 2.817 2.801 2.844 . 0 0 "[ . 1 . 2]" 1
546 1 49 TRP H 1 49 TRP HB2 . 2.500 3.100 2.493 2.414 2.564 0.086 12 0 "[ . 1 . 2]" 1
547 1 49 TRP H 1 49 TRP HB3 . 2.400 3.000 2.495 2.438 2.585 . 0 0 "[ . 1 . 2]" 1
548 1 49 TRP HA 1 49 TRP HB2 . 2.300 3.000 2.451 2.423 2.492 . 0 0 "[ . 1 . 2]" 1
549 1 49 TRP HA 1 49 TRP HB3 . 2.600 3.300 3.036 3.031 3.045 . 0 0 "[ . 1 . 2]" 1
550 1 49 TRP HA 1 49 TRP HD1 . 2.900 3.600 3.521 3.417 3.658 0.058 8 0 "[ . 1 . 2]" 1
551 1 49 TRP HB2 1 49 TRP HD1 . 2.600 3.300 2.587 2.543 2.613 0.057 8 0 "[ . 1 . 2]" 1
552 1 49 TRP HB3 1 49 TRP HE3 . 2.600 3.300 2.751 2.677 2.813 . 0 0 "[ . 1 . 2]" 1
553 1 49 TRP HB3 1 50 PHE H . 2.600 3.300 2.537 2.467 2.637 0.133 12 0 "[ . 1 . 2]" 1
554 1 49 TRP HE3 1 50 PHE H . 2.800 3.600 2.765 2.686 2.964 0.114 11 0 "[ . 1 . 2]" 1
555 1 49 TRP HE3 1 50 PHE HA . 2.200 2.800 2.430 2.258 2.600 . 0 0 "[ . 1 . 2]" 1
556 1 49 TRP HE3 1 50 PHE QR . . 5.100 2.628 2.380 2.978 . 0 0 "[ . 1 . 2]" 1
557 1 49 TRP HB2 1 50 PHE H . 3.200 4.000 3.866 3.770 3.949 . 0 0 "[ . 1 . 2]" 1
558 1 49 TRP H 1 50 PHE H . 2.600 3.200 2.783 2.704 2.838 . 0 0 "[ . 1 . 2]" 1
559 1 49 TRP HA 1 50 PHE H . 2.800 3.500 3.564 3.555 3.585 0.085 11 0 "[ . 1 . 2]" 1
560 1 49 TRP HZ3 1 50 PHE HA . 2.800 3.500 2.996 2.855 3.203 . 0 0 "[ . 1 . 2]" 1
561 1 49 TRP HZ3 1 50 PHE QR . . 6.200 2.917 2.691 3.111 . 0 0 "[ . 1 . 2]" 1
562 1 49 TRP HA 1 52 ASN H . 3.100 3.700 3.625 3.407 3.780 0.080 9 0 "[ . 1 . 2]" 1
563 1 49 TRP HE1 1 53 HIS HE1 . 3.500 4.500 3.271 3.061 4.520 0.439 16 0 "[ . 1 . 2]" 1
564 1 49 TRP HZ2 1 53 HIS HD2 . 3.600 4.800 3.710 3.450 4.809 0.150 18 0 "[ . 1 . 2]" 1
565 1 50 PHE H 1 50 PHE HA . 2.400 3.100 2.842 2.824 2.859 . 0 0 "[ . 1 . 2]" 1
566 1 50 PHE H 1 50 PHE HB2 . 2.100 3.200 2.130 2.113 2.161 . 0 0 "[ . 1 . 2]" 1
567 1 50 PHE H 1 50 PHE HB3 . 2.700 3.400 3.437 3.422 3.457 0.057 18 0 "[ . 1 . 2]" 1
568 1 50 PHE H 1 50 PHE QR . . 5.500 2.797 2.590 2.994 . 0 0 "[ . 1 . 2]" 1
569 1 50 PHE HA 1 50 PHE HB3 . 2.400 3.800 2.724 2.691 2.753 . 0 0 "[ . 1 . 2]" 1
570 1 50 PHE HA 1 50 PHE HB2 . 2.100 4.500 2.986 2.974 3.008 . 0 0 "[ . 1 . 2]" 1
571 1 50 PHE H 1 51 GLN H . 2.600 3.300 2.902 2.790 3.035 . 0 0 "[ . 1 . 2]" 1
572 1 50 PHE HB3 1 51 GLN H . 3.000 3.800 3.217 2.889 3.603 0.111 9 0 "[ . 1 . 2]" 1
573 1 50 PHE HA 1 53 HIS H . 3.100 4.300 3.498 3.362 3.900 . 0 0 "[ . 1 . 2]" 1
574 1 51 GLN H 1 51 GLN HA . 2.600 3.200 2.725 2.650 2.811 . 0 0 "[ . 1 . 2]" 1
575 1 51 GLN H 1 51 GLN HB2 . 2.400 3.200 2.061 1.992 2.317 0.408 9 0 "[ . 1 . 2]" 1
576 1 51 GLN H 1 51 GLN HB3 . 2.600 3.600 2.809 2.230 2.943 0.370 13 0 "[ . 1 . 2]" 1
577 1 51 GLN H 1 51 GLN HG2 . 2.800 4.000 4.122 3.830 4.323 0.323 10 0 "[ . 1 . 2]" 1
578 1 51 GLN H 1 51 GLN HG3 . 2.600 4.000 4.012 3.751 4.304 0.304 1 0 "[ . 1 . 2]" 1
579 1 51 GLN HA 1 51 GLN HB3 . 2.400 3.000 3.032 3.025 3.048 0.048 13 0 "[ . 1 . 2]" 1
580 1 51 GLN HA 1 51 GLN HB2 . 2.100 3.000 2.675 2.448 2.703 . 0 0 "[ . 1 . 2]" 1
581 1 51 GLN HA 1 54 ARG H . 3.700 4.600 3.748 3.503 4.019 0.197 13 0 "[ . 1 . 2]" 1
582 1 51 GLN HA 1 52 ASN H . 3.000 3.600 3.606 3.581 3.627 0.027 11 0 "[ . 1 . 2]" 1
583 1 51 GLN HB2 1 52 ASN H . 2.800 3.400 3.520 3.437 3.752 0.352 13 0 "[ . 1 . 2]" 1
584 1 51 GLN HB3 1 52 ASN H . 2.700 3.300 2.462 2.380 2.562 0.320 10 0 "[ . 1 . 2]" 1
585 1 51 GLN H 1 52 ASN H . 2.600 3.400 2.860 2.588 3.056 0.012 13 0 "[ . 1 . 2]" 1
586 1 52 ASN H 1 52 ASN HA . 2.200 3.500 2.812 2.770 2.872 . 0 0 "[ . 1 . 2]" 1
587 1 52 ASN H 1 52 ASN HB3 . 2.600 3.300 3.528 3.504 3.550 0.250 13 0 "[ . 1 . 2]" 1
588 1 52 ASN H 1 52 ASN HB2 . 2.300 3.000 2.443 2.242 2.521 0.058 18 0 "[ . 1 . 2]" 1
589 1 52 ASN H 1 52 ASN QD . 4.400 4.400 3.593 2.622 3.839 1.778 18 20 [********-********+**] 1
590 1 52 ASN HA 1 52 ASN HB3 . 2.300 2.900 2.478 2.442 2.593 . 0 0 "[ . 1 . 2]" 1
591 1 52 ASN HA 1 52 ASN HB2 . 2.500 3.200 3.051 3.036 3.059 . 0 0 "[ . 1 . 2]" 1
592 1 52 ASN HB3 1 52 ASN QD . 2.600 3.400 2.756 2.606 3.303 . 0 0 "[ . 1 . 2]" 1
593 1 52 ASN HB2 1 52 ASN QD . 2.300 2.900 2.380 2.286 2.484 0.014 18 0 "[ . 1 . 2]" 1
594 1 52 ASN H 1 53 HIS H . 2.600 3.200 2.787 2.616 2.924 . 0 0 "[ . 1 . 2]" 1
595 1 52 ASN HB2 1 53 HIS H . 3.000 3.800 2.737 2.621 2.892 0.379 20 0 "[ . 1 . 2]" 1
596 1 52 ASN HA 1 55 TYR H . 3.100 3.900 3.574 3.322 3.834 . 0 0 "[ . 1 . 2]" 1
597 1 52 ASN HA 1 55 TYR HB2 . 2.800 3.500 3.498 2.873 3.608 0.108 20 0 "[ . 1 . 2]" 1
598 1 52 ASN HA 1 55 TYR HB3 . 2.600 3.300 2.650 2.495 2.906 0.105 1 0 "[ . 1 . 2]" 1
599 1 52 ASN HA 1 56 LYS H . 4.000 5.000 4.044 3.885 4.605 0.115 19 0 "[ . 1 . 2]" 1
600 1 53 HIS H 1 53 HIS HA . 2.400 3.000 2.893 2.865 2.915 . 0 0 "[ . 1 . 2]" 1
601 1 53 HIS H 1 53 HIS HB2 . 2.400 3.000 2.327 2.251 2.386 0.149 19 0 "[ . 1 . 2]" 1
602 1 53 HIS H 1 53 HIS HB3 . 2.900 3.600 3.576 3.539 3.601 0.001 9 0 "[ . 1 . 2]" 1
603 1 53 HIS HA 1 53 HIS HD2 . 3.600 4.700 3.832 3.362 4.590 0.238 20 0 "[ . 1 . 2]" 1
604 1 53 HIS HB2 1 53 HIS HD2 . 2.800 3.600 3.595 2.663 3.729 0.137 9 0 "[ . 1 . 2]" 1
605 1 53 HIS HB3 1 53 HIS HD2 . 2.700 3.500 2.756 2.624 3.921 0.421 20 0 "[ . 1 . 2]" 1
606 1 53 HIS HA 1 54 ARG H . 3.300 4.100 3.605 3.571 3.663 . 0 0 "[ . 1 . 2]" 1
607 1 53 HIS HA 1 55 TYR H . 3.500 4.500 4.349 4.092 4.508 0.008 16 0 "[ . 1 . 2]" 1
608 1 53 HIS HA 1 56 LYS HB2 . 3.100 3.700 3.311 2.852 3.727 0.248 12 0 "[ . 1 . 2]" 1
609 1 53 HIS HA 1 56 LYS HB3 . 3.000 3.600 2.839 2.402 3.309 0.598 14 1 "[ . 1 +. 2]" 1
610 1 54 ARG H 1 55 TYR H . 2.700 3.400 2.719 2.525 2.866 0.175 1 0 "[ . 1 . 2]" 1
611 1 54 ARG HA 1 55 TYR H . 3.100 3.900 3.574 3.491 3.616 . 0 0 "[ . 1 . 2]" 1
612 1 54 ARG HB2 1 55 TYR H . 2.900 3.900 3.582 2.403 4.234 0.497 16 0 "[ . 1 . 2]" 1
613 1 54 ARG HA 1 57 MET H . 3.500 4.500 3.776 3.392 4.106 0.108 11 0 "[ . 1 . 2]" 1
614 1 55 TYR H 1 55 TYR HA . 2.500 3.100 2.828 2.784 2.893 . 0 0 "[ . 1 . 2]" 1
615 1 55 TYR H 1 55 TYR HB2 . 2.200 3.000 2.527 2.303 2.712 . 0 0 "[ . 1 . 2]" 1
616 1 55 TYR H 1 55 TYR HB3 . 2.400 3.100 2.463 2.317 2.835 0.083 5 0 "[ . 1 . 2]" 1
617 1 55 TYR HA 1 55 TYR HB2 . 2.300 3.000 2.452 2.401 2.620 . 0 0 "[ . 1 . 2]" 1
618 1 55 TYR HA 1 55 TYR HB3 . 2.400 3.200 3.034 3.011 3.045 . 0 0 "[ . 1 . 2]" 1
619 1 55 TYR HA 1 56 LYS H . 2.600 3.400 3.560 3.538 3.582 0.182 18 0 "[ . 1 . 2]" 1
620 1 55 TYR HB2 1 56 LYS H . 3.000 3.700 3.824 3.762 3.899 0.199 20 0 "[ . 1 . 2]" 1
621 1 55 TYR HB3 1 56 LYS H . 2.800 3.500 2.490 2.354 2.858 0.446 8 0 "[ . 1 . 2]" 1
622 1 55 TYR HA 1 58 LYS QB . 3.000 3.900 3.149 2.312 4.386 0.688 7 3 "[- . + 1* . 2]" 1
623 1 55 TYR O 1 59 ARG N . . 3.000 2.900 2.824 3.104 0.104 3 0 "[ . 1 . 2]" 1
624 1 55 TYR O 1 59 ARG H . . 2.000 1.931 1.847 2.092 0.092 3 0 "[ . 1 . 2]" 1
625 1 56 LYS H 1 56 LYS HA . 2.300 2.900 2.769 2.723 2.853 . 0 0 "[ . 1 . 2]" 1
626 1 56 LYS H 1 56 LYS HB2 . 2.600 3.200 2.373 2.153 2.565 0.447 17 0 "[ . 1 . 2]" 1
627 1 56 LYS H 1 56 LYS HB3 . 2.600 3.200 2.625 2.248 2.857 0.352 14 0 "[ . 1 . 2]" 1
628 1 56 LYS H 1 56 LYS QD . . 4.200 4.025 3.814 4.264 0.064 15 0 "[ . 1 . 2]" 1
629 1 56 LYS HA 1 56 LYS HB2 . 2.500 3.200 2.518 2.373 2.654 0.127 14 0 "[ . 1 . 2]" 1
630 1 56 LYS HA 1 56 LYS HB3 . 2.400 3.000 3.040 3.015 3.053 0.053 16 0 "[ . 1 . 2]" 1
631 1 56 LYS HA 1 57 MET H . 2.600 3.500 3.608 3.538 3.640 0.140 16 0 "[ . 1 . 2]" 1
632 1 56 LYS HB2 1 57 MET H . 3.000 3.700 3.811 3.662 3.915 0.215 14 0 "[ . 1 . 2]" 1
633 1 56 LYS HB3 1 57 MET H . 2.900 3.600 2.521 2.336 2.847 0.564 16 3 "[ . 1 .+ *-2]" 1
634 1 56 LYS HA 1 59 ARG H . 3.300 4.200 3.680 3.227 4.076 0.073 3 0 "[ . 1 . 2]" 1
635 1 56 LYS HA 1 59 ARG HB2 . 3.000 3.700 3.875 2.681 4.183 0.483 19 0 "[ . 1 . 2]" 1
636 1 56 LYS HA 1 59 ARG HB3 . 2.900 3.400 3.013 2.451 4.315 0.915 12 1 "[ . 1 + . 2]" 1
637 1 56 LYS O 1 60 GLN N . . 3.000 2.937 2.741 3.461 0.461 14 0 "[ . 1 . 2]" 1
638 1 56 LYS O 1 60 GLN H . . 2.000 2.066 1.900 3.369 1.369 3 2 "[ + . 1 -. 2]" 1
639 1 57 MET H 1 57 MET HA . 2.500 3.200 2.813 2.758 2.844 . 0 0 "[ . 1 . 2]" 1
640 1 57 MET H 1 57 MET HB2 . 2.500 3.200 3.044 2.270 3.567 0.367 10 0 "[ . 1 . 2]" 1
641 1 57 MET H 1 57 MET HB3 . 2.300 3.100 2.832 2.271 3.531 0.431 1 0 "[ . 1 . 2]" 1
642 1 57 MET H 1 57 MET QG . 2.500 3.300 2.268 2.100 2.411 0.400 10 0 "[ . 1 . 2]" 1
643 1 57 MET H 1 58 LYS H . 2.500 3.100 2.744 2.608 2.875 . 0 0 "[ . 1 . 2]" 1
644 1 57 MET HA 1 58 LYS H . 2.500 3.500 3.565 3.499 3.606 0.106 14 0 "[ . 1 . 2]" 1
645 1 57 MET HB2 1 58 LYS H . 3.200 4.100 3.518 2.601 4.127 0.599 5 2 "[ + 1 -. 2]" 1
646 1 57 MET HB3 1 58 LYS H . 3.200 4.100 3.873 3.379 4.119 0.019 13 0 "[ . 1 . 2]" 1
647 1 58 LYS H 1 58 LYS HA . 2.300 2.900 2.879 2.831 2.927 0.027 3 0 "[ . 1 . 2]" 1
648 1 58 LYS H 1 58 LYS QB . 2.100 2.800 2.309 2.193 2.542 . 0 0 "[ . 1 . 2]" 1
649 1 58 LYS H 1 58 LYS QG . . 4.900 3.404 2.157 4.027 . 0 0 "[ . 1 . 2]" 1
650 1 58 LYS H 1 59 ARG H . 2.500 4.000 2.606 2.470 2.730 0.030 13 0 "[ . 1 . 2]" 1
651 1 59 ARG H 1 59 ARG HB3 . 2.600 3.400 2.564 2.161 3.580 0.439 15 0 "[ . 1 . 2]" 1
652 1 59 ARG H 1 59 ARG QG . . 4.700 3.861 2.441 4.019 . 0 0 "[ . 1 . 2]" 1
653 1 60 GLN QB 1 62 LYS H . . 4.500 5.214 3.629 6.887 2.387 11 12 "[* **-*** *+* *. *2]" 1
654 1 62 LYS H 1 62 LYS HA . 2.100 2.700 2.583 2.155 2.919 0.219 12 0 "[ . 1 . 2]" 1
655 1 62 LYS H 1 62 LYS QB . . 3.900 2.959 2.191 3.518 . 0 0 "[ . 1 . 2]" 1
656 1 63 ASP H 1 63 ASP HA . 2.700 3.400 2.901 2.766 2.992 . 0 0 "[ . 1 . 2]" 1
657 1 63 ASP H 1 63 ASP HB2 . 2.600 3.300 2.480 2.340 2.868 0.260 11 0 "[ . 1 . 2]" 1
658 1 63 ASP H 1 63 ASP HB3 . 2.900 3.600 3.614 3.539 3.745 0.145 8 0 "[ . 1 . 2]" 1
659 1 63 ASP HA 1 63 ASP HB2 . 2.600 3.200 3.046 3.012 3.058 . 0 0 "[ . 1 . 2]" 1
660 1 63 ASP HA 1 63 ASP HB3 . 2.800 3.500 2.497 2.337 2.581 0.463 5 0 "[ . 1 . 2]" 1
661 1 63 ASP HA 1 64 LYS H . 2.800 3.200 2.706 2.199 3.484 0.601 10 3 "[ . +- * 2]" 1
662 1 63 ASP HB2 1 64 LYS H . 3.000 4.800 4.110 2.619 4.620 0.381 9 0 "[ . 1 . 2]" 1
663 1 63 ASP HB3 1 64 LYS H . 3.000 4.800 4.103 2.669 4.516 0.331 6 0 "[ . 1 . 2]" 1
664 1 64 LYS H 1 64 LYS HB3 . . 3.500 3.465 2.497 4.099 0.599 2 2 "[ + . 1 - . 2]" 1
665 1 65 ALA H 1 65 ALA HA . 2.500 3.000 2.893 2.667 2.999 . 0 0 "[ . 1 . 2]" 1
666 1 67 GLN H 1 67 GLN HA . 2.500 3.200 2.844 2.245 2.984 0.255 3 0 "[ . 1 . 2]" 1
667 1 67 GLN HA 1 68 GLN H . 2.800 3.300 2.895 2.171 3.533 0.629 6 2 "[ .+ 1- . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 32
_Distance_constraint_stats_list.Viol_count 121
_Distance_constraint_stats_list.Viol_total 867.924
_Distance_constraint_stats_list.Viol_max 1.303
_Distance_constraint_stats_list.Viol_rms 0.2017
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0678
_Distance_constraint_stats_list.Viol_average_violations_only 0.3586
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 6 ARG 15.647 1.303 5 15 "[****+ * *** ** ***-]"
1 12 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 17 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 ARG 1.750 0.154 2 0 "[ . 1 . 2]"
1 21 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 22 LYS 7.963 0.884 20 9 "[ ***- *1* *.* +]"
1 23 GLN 8.898 0.618 5 6 "[** + *1 * - 2]"
1 24 GLN 7.626 0.618 5 6 "[** + *1 * - 2]"
1 27 LEU 2.511 0.413 15 0 "[ . 1 . 2]"
1 28 SER 1.681 0.203 14 0 "[ . 1 . 2]"
1 29 ALA 1.681 0.203 14 0 "[ . 1 . 2]"
1 30 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 32 ARG 0.066 0.055 17 0 "[ . 1 . 2]"
1 39 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 60 GLN 4.511 1.025 13 5 "[ - .* 1 +*. * 2]"
1 61 ALA 4.511 1.025 13 5 "[ - .* 1 +*. * 2]"
1 64 LYS 1.643 0.359 17 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 ARG H 1 6 ARG QB . 3.600 . 2.818 2.297 3.427 1.303 5 15 "[****+ * *** ** ***-]" 2
2 1 12 ALA H 1 12 ALA HA . 2.200 . 2.830 2.807 2.858 . 0 0 "[ . 1 . 2]" 2
3 1 14 VAL HA 1 15 TYR H . 2.200 . 3.585 3.520 3.646 . 0 0 "[ . 1 . 2]" 2
4 1 15 TYR HA 1 16 GLU H . 2.500 . 3.626 3.603 3.647 . 0 0 "[ . 1 . 2]" 2
5 1 17 LEU HA 1 39 ILE HG13 . 2.900 . 7.227 6.737 7.984 . 0 0 "[ . 1 . 2]" 2
6 1 19 ARG H 1 19 ARG HA . 2.400 . 2.797 2.758 2.821 . 0 0 "[ . 1 . 2]" 2
7 1 20 ARG HA 1 20 ARG QB . 2.500 . 2.417 2.346 2.534 0.154 2 0 "[ . 1 . 2]" 2
8 1 21 PHE HA 1 21 PHE HB2 . 2.200 . 2.458 2.421 2.494 . 0 0 "[ . 1 . 2]" 2
9 1 21 PHE HA 1 21 PHE HB3 . 2.200 . 3.047 3.029 3.071 . 0 0 "[ . 1 . 2]" 2
10 1 21 PHE HB2 1 22 LYS H . 2.300 . 3.921 3.803 4.142 . 0 0 "[ . 1 . 2]" 2
11 1 21 PHE HB3 1 22 LYS H . 2.300 . 2.690 2.467 3.136 . 0 0 "[ . 1 . 2]" 2
12 1 22 LYS H 1 22 LYS HB2 . 2.100 . 2.687 2.219 3.656 . 0 0 "[ . 1 . 2]" 2
13 1 22 LYS H 1 22 LYS HB3 . 2.100 . 2.791 2.443 3.627 . 0 0 "[ . 1 . 2]" 2
14 1 22 LYS H 1 22 LYS HG2 . 3.000 . 3.815 2.202 4.525 0.798 16 3 "[ * . -1 .+ 2]" 2
15 1 22 LYS H 1 22 LYS HG3 . 3.000 . 3.644 2.116 4.537 0.884 20 6 "[ **- 1* *. +]" 2
16 1 22 LYS H 1 22 LYS HD2 . 3.300 . 4.696 4.162 5.630 . 0 0 "[ . 1 . 2]" 2
17 1 22 LYS H 1 22 LYS HD3 . 3.300 . 4.610 3.541 5.753 . 0 0 "[ . 1 . 2]" 2
18 1 22 LYS HB2 1 23 GLN H . 2.700 . 3.802 2.516 4.521 0.184 3 0 "[ . 1 . 2]" 2
19 1 22 LYS HB3 1 23 GLN H . 2.700 . 3.372 2.392 4.570 0.308 18 0 "[ . 1 . 2]" 2
20 1 23 GLN H 1 23 GLN HB2 . 2.300 . 2.590 2.311 2.978 . 0 0 "[ . 1 . 2]" 2
21 1 23 GLN H 1 23 GLN HB3 . 2.300 . 3.111 2.361 3.847 . 0 0 "[ . 1 . 2]" 2
22 1 23 GLN HA 1 23 GLN HB2 . 2.300 . 2.771 2.406 3.055 . 0 0 "[ . 1 . 2]" 2
23 1 23 GLN HA 1 23 GLN HB3 . 2.300 . 2.752 2.450 3.047 . 0 0 "[ . 1 . 2]" 2
24 1 23 GLN HB2 1 24 GLN H . 2.700 . 3.022 2.082 3.877 0.618 5 3 "[ * + -1 . 2]" 2
25 1 23 GLN HB3 1 24 GLN H . 2.700 . 2.876 2.104 4.040 0.596 12 3 "[* . 1 + - 2]" 2
26 1 27 LEU HB2 1 27 LEU HG . 3.000 . 2.884 2.587 3.055 0.413 15 0 "[ . 1 . 2]" 2
27 1 28 SER HB2 1 29 ALA H . 2.400 . 2.345 2.197 2.602 0.203 14 0 "[ . 1 . 2]" 2
28 1 30 PRO HA 1 32 ARG H . 4.200 . 4.521 4.299 4.823 . 0 0 "[ . 1 . 2]" 2
29 1 31 GLU HA 1 32 ARG H . 3.100 . 3.593 3.556 3.631 . 0 0 "[ . 1 . 2]" 2
30 1 32 ARG H 1 32 ARG HB3 . 2.200 . 2.461 2.145 2.807 0.055 17 0 "[ . 1 . 2]" 2
31 1 60 GLN QB 1 61 ALA H . 3.400 . 3.456 2.375 4.101 1.025 13 5 "[ - .* 1 +*. * 2]" 2
32 1 64 LYS H 1 64 LYS HB2 . 2.700 . 3.130 2.341 4.195 0.359 17 0 "[ . 1 . 2]" 2
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