NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381737 |
1j7m   |
5012 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1j7m
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 594
_Distance_constraint_stats_list.Viol_count 5419
_Distance_constraint_stats_list.Viol_total 46955.625
_Distance_constraint_stats_list.Viol_max 1.295
_Distance_constraint_stats_list.Viol_rms 0.1069
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0316
_Distance_constraint_stats_list.Viol_average_violations_only 0.1733
_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 11 MET 7.741 0.460 32 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 12 SER 5.259 0.460 32 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 13 THR 53.224 1.295 31 49 "[**************-***************+**************** **]"
1 14 VAL 137.088 1.119 34 50 [*******************************-*+****************]
1 15 GLY 57.504 1.119 34 50 [**************-******************+****************]
1 16 GLY 1.046 0.144 38 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 17 ASN 23.464 0.370 9 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 18 SER 13.622 0.393 16 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 19 GLY 0.488 0.089 45 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 20 GLY 0.517 0.089 45 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 21 ALA 6.260 0.393 16 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 22 PRO 1.606 0.137 11 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 23 CYS 2.066 0.101 45 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 24 VAL 0.247 0.247 21 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 25 PHE 14.018 0.243 38 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 26 PRO 1.353 0.120 21 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 27 PHE 19.226 0.454 10 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 28 THR 9.253 0.233 49 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 29 PHE 118.325 0.957 25 35 "[ * *** -1****.*** *****+ ** * ** **** ** ** ****]"
1 30 LEU 122.716 0.814 17 39 "[ ******-**** .*+* *********** * **** ** *******]"
1 31 GLY 5.097 0.556 48 2 "[ . 1 . 2 . 3 . - 4 . + 5]"
1 32 ASN 18.525 0.540 40 1 "[ . 1 . 2 . 3 . + . 5]"
1 33 LYS 34.529 0.695 22 4 "[ * . *-1 . 2 + . 3 . 4 . 5]"
1 34 TYR 83.852 1.052 40 20 "[ * * * 1 ***. 2***** * * * . * *+*- . * 5]"
1 35 GLU 22.185 0.307 39 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 36 SER 13.765 0.255 28 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 37 CYS 18.936 0.301 41 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 38 THR 54.814 1.052 40 19 "[ * * * 1 **. 2***** * * * . * -+** . * 5]"
1 39 SER 8.590 0.285 17 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 40 ALA 58.084 0.957 25 33 "[ ** ** *1****.*** 2****+ ** * * **** **- ** ***5]"
1 41 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 42 ARG 57.461 0.590 5 2 "[ + 1 - . 2 . 3 . 4 . 5]"
1 43 SER 0.749 0.048 3 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 44 ASP 24.615 0.310 14 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 45 GLY 26.011 0.310 14 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 46 LYS 25.775 0.843 5 3 "[ + 1 * . 2 . 3 . 4 . - 5]"
1 47 MET 22.842 0.341 17 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 48 TRP 37.147 0.444 9 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 49 CYS 2.938 0.243 38 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 50 ALA 22.995 0.920 10 21 "[* -.** + * * *2 *.* * *** * ** ** . * *]"
1 51 THR 46.379 1.295 31 49 "[**********-*******************+**************** **]"
1 52 THR 1.896 0.257 18 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 53 ALA 1.509 0.247 21 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 54 ASN 5.332 0.181 12 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 55 TYR 53.858 0.920 10 27 "[** -.*** + * * ** *.* * ** *** * ** ** .* * *]"
1 56 ASP 7.869 0.255 40 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 57 ASP 7.045 0.161 3 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 58 ASP 0.895 0.251 3 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 59 ARG 13.457 0.874 7 2 "[ . + 1 . - . 3 . 4 . 5]"
1 60 LYS 5.583 0.257 18 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 61 TRP 59.773 0.637 4 13 "[** +. ** * * * *2 . 3* . *4 - .* 5]"
1 62 GLY 5.786 0.652 33 2 "[ . 1 - 2 . 3 + . 4 . 5]"
1 63 PHE 36.585 1.003 29 17 "[* .** ** ** . * . * +* - *.* * * * . 5]"
1 64 CYS 3.535 0.201 5 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 65 PRO 51.749 0.806 32 21 "[- *** **** * * *. 3*+***** 4 *** 5]"
1 66 ASP 36.095 0.806 32 21 "[- *** **** * * *. 3*+***** 4 *** 5]"
1 67 GLN 1.500 0.426 35 0 "[ . 1 . 2 . 3 . 4 . 5]"
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 11 MET H 1 11 MET HA 2.700 . 3.500 2.891 2.746 2.942 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
2 1 11 MET H 1 11 MET HB3 2.800 . 3.600 3.208 2.061 3.750 0.150 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
3 1 11 MET H 1 11 MET HB2 2.700 . 3.500 3.138 2.433 3.772 0.272 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
4 1 11 MET H 1 11 MET HG3 2.900 . 3.800 2.995 1.920 3.992 0.192 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
5 1 11 MET H 1 11 MET HG2 3.100 2.200 4.000 2.888 2.047 4.288 0.288 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
6 1 11 MET HA 1 11 MET HB3 2.300 . 3.000 2.439 2.304 2.978 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
7 1 11 MET HA 1 11 MET HB2 2.400 . 3.100 2.716 2.296 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
8 1 11 MET HA 1 12 SER H 2.100 . 2.700 2.421 2.109 3.160 0.460 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
9 1 12 SER H 1 12 SER HA 2.300 . 3.000 2.825 2.257 2.947 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
10 1 12 SER H 1 12 SER HB3 3.000 2.100 3.900 3.588 2.541 3.908 0.008 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
11 1 12 SER H 1 12 SER HB2 2.400 . 3.100 2.704 2.493 3.337 0.237 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
12 1 12 SER HA 1 13 THR H 2.100 . 2.700 2.574 2.312 3.068 0.368 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
13 1 12 SER HA 1 22 PRO HA 2.400 . 3.100 2.888 1.700 3.237 0.137 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
14 1 12 SER HB3 1 13 THR H 2.600 . 3.400 2.417 1.747 3.410 0.053 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
15 1 12 SER HB2 1 13 THR H 2.800 . 3.600 3.328 2.265 3.718 0.118 50 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
16 1 13 THR H 1 13 THR HA 2.700 . 3.500 2.905 2.802 2.941 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
17 1 13 THR H 1 13 THR HB 2.700 . 3.500 3.574 3.489 3.678 0.178 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
18 1 13 THR H 1 13 THR HG1 2.200 . 2.900 2.380 2.020 3.005 0.105 23 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
19 1 13 THR H 1 13 THR MG 3.000 2.100 3.900 2.881 2.156 3.242 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
20 1 13 THR HA 1 13 THR HB 2.800 . 3.600 2.564 2.469 2.654 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
21 1 13 THR HA 1 13 THR MG 2.500 . 3.300 2.248 2.079 2.391 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
22 1 13 THR HA 1 14 VAL H 2.100 . 2.700 2.382 2.154 2.566 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
23 1 13 THR HB 1 13 THR HG1 2.600 . 3.400 2.643 2.113 2.830 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
24 1 13 THR HB 1 14 VAL H 2.200 . 2.900 2.233 1.926 2.667 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
25 1 13 THR HB 1 62 GLY QA 2.300 . 3.000 2.116 1.748 2.481 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
26 1 13 THR HG1 1 13 THR MG 2.600 . 3.400 2.287 1.826 2.984 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
27 1 13 THR MG 1 14 VAL H 3.500 2.400 4.600 3.339 3.035 3.672 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
28 1 13 THR MG 1 23 CYS H 3.200 2.200 4.200 3.229 2.814 3.507 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
29 1 13 THR MG 1 51 THR MG 4.400 3.100 5.700 2.213 1.805 2.639 1.295 31 49 "[**********-*******************+**************** **]" 1
30 1 13 THR MG 1 62 GLY QA 3.100 2.200 4.000 2.315 1.548 2.605 0.652 33 2 "[ . 1 - 2 . 3 + . 4 . 5]" 1
31 1 14 VAL H 1 14 VAL HB 2.600 . 3.400 3.340 2.910 3.619 0.219 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
32 1 14 VAL H 1 14 VAL QG 4.000 2.800 4.000 1.948 1.704 2.339 1.096 9 49 "[********+*************-********* *****************]" 1
33 1 14 VAL H 1 62 GLY QA 3.000 2.100 3.900 3.565 3.193 3.705 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
34 1 14 VAL H 1 63 PHE H 2.500 . 3.300 2.974 2.290 3.382 0.082 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
35 1 14 VAL HA 1 14 VAL HB 2.400 . 3.100 2.608 2.233 2.951 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
36 1 14 VAL HA 1 14 VAL QG 3.000 2.700 3.900 2.304 1.913 2.645 0.787 23 26 "[ **-. * 1* ******2* +*** * 3* * * *4 *** **]" 1
37 1 14 VAL HA 1 15 GLY H 1.900 . 2.500 2.702 2.477 3.322 0.822 16 6 "[ . *1 -+ 2 *. 3 * . 4 * . 5]" 1
38 1 14 VAL HB 1 15 GLY H 2.600 . 3.400 2.905 1.752 3.752 0.352 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
39 1 14 VAL QG 1 15 GLY H 3.900 2.900 5.100 2.155 1.781 3.453 1.119 34 46 "[**************. ******* ******** +****-***********]" 1
40 1 14 VAL QG 1 63 PHE QD 4.200 2.900 4.900 2.653 1.897 3.165 1.003 29 17 "[* .** ** ** . * . * +* - *.* * * * . 5]" 1
41 1 14 VAL QG 1 63 PHE HB3 3.200 2.200 4.200 2.582 2.210 2.848 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
42 1 14 VAL QG 1 63 PHE HB2 3.000 2.100 3.900 2.225 1.771 2.624 0.329 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
43 1 15 GLY H 1 15 GLY HA2 2.100 . 2.700 2.410 2.318 2.874 0.174 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
44 1 15 GLY HA3 1 16 GLY H 2.200 . 2.900 2.173 2.010 2.397 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
45 1 15 GLY HA3 1 63 PHE QD 2.600 . 3.400 2.463 1.633 2.879 0.167 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
46 1 15 GLY HA3 1 63 PHE QE 3.100 2.200 4.000 3.311 3.106 3.753 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
47 1 15 GLY HA2 1 16 GLY H 2.500 . 3.300 3.024 2.759 3.444 0.144 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
48 1 15 GLY HA2 1 63 PHE QD 2.800 . 3.600 3.210 2.445 3.909 0.309 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
49 1 16 GLY H 1 16 GLY HA3 2.300 . 3.000 2.677 2.297 2.862 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
50 1 16 GLY H 1 16 GLY HA2 2.100 . 2.700 2.317 2.285 2.716 0.016 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
51 1 16 GLY H 1 63 PHE QD 3.300 2.300 4.300 3.584 2.977 4.263 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
52 1 16 GLY H 1 63 PHE QE 3.300 2.300 4.300 3.816 3.143 4.347 0.047 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
53 1 16 GLY HA3 1 17 ASN H 2.100 . 2.700 2.205 2.089 2.720 0.020 26 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
54 1 16 GLY HA3 1 62 GLY QA 2.300 . 3.000 1.772 1.526 1.962 0.074 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
55 1 16 GLY HA2 1 17 ASN H 2.500 . 3.300 2.904 2.290 3.067 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
56 1 16 GLY HA2 1 61 TRP HH2 2.900 . 3.800 3.691 3.223 3.894 0.094 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
57 1 16 GLY HA2 1 62 GLY QA 3.000 2.100 3.900 3.139 3.056 3.220 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
58 1 17 ASN H 1 17 ASN HA 2.700 . 3.500 2.897 2.835 2.955 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
59 1 17 ASN H 1 18 SER H 2.200 . 2.900 1.977 1.524 3.169 0.269 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
60 1 17 ASN H 1 61 TRP H 2.800 . 3.600 3.531 3.100 3.712 0.112 4 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
61 1 17 ASN HA 1 17 ASN HB3 2.100 . 2.700 2.394 2.258 2.575 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
62 1 17 ASN HA 1 17 ASN HB2 2.200 . 2.900 2.511 2.362 2.782 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
63 1 17 ASN HA 1 18 SER H 2.800 . 3.600 3.149 2.698 3.490 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
64 1 17 ASN HB3 1 17 ASN HD21 2.400 . 3.100 3.168 2.124 3.410 0.310 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
65 1 17 ASN HB3 1 17 ASN HD22 3.300 2.300 4.300 3.901 3.420 4.007 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
66 1 17 ASN HB2 1 17 ASN HD21 2.400 . 3.100 3.074 2.097 3.470 0.370 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
67 1 17 ASN HD21 1 18 SER H 2.500 . 3.300 2.739 1.823 3.484 0.184 28 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
68 1 17 ASN HD21 1 60 LYS HA 2.900 . 3.800 3.653 3.136 3.893 0.093 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
69 1 17 ASN HD22 1 60 LYS HA 2.200 . 2.900 2.218 1.682 2.847 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
70 1 17 ASN HD22 1 60 LYS HG3 3.300 2.300 4.300 4.288 3.310 4.420 0.120 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
71 1 17 ASN HD22 1 61 TRP H 2.900 . 3.800 2.200 1.890 3.066 0.110 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
72 1 17 ASN HD22 1 61 TRP HE1 3.100 2.200 4.000 4.044 3.550 4.162 0.162 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
73 1 18 SER H 1 18 SER HA 2.700 . 3.500 2.833 2.260 2.939 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
74 1 18 SER H 1 18 SER HB3 2.700 . 3.500 3.424 2.877 3.754 0.254 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
75 1 18 SER H 1 18 SER HB2 2.500 . 3.300 2.943 2.499 3.472 0.172 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
76 1 18 SER H 1 18 SER HG 2.500 . 3.300 3.150 2.588 3.432 0.132 34 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
77 1 18 SER H 1 19 GLY H 2.600 . 3.400 2.644 2.112 3.276 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
78 1 18 SER HA 1 18 SER HB3 2.200 . 2.900 2.348 2.248 2.445 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
79 1 18 SER HB3 1 21 ALA H 2.900 . 3.800 3.560 2.653 3.893 0.093 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
80 1 18 SER HB3 1 21 ALA MB 2.600 . 3.400 2.327 1.543 2.733 0.257 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
81 1 18 SER HB3 1 51 THR MG 2.900 . 3.800 2.633 1.749 3.093 0.251 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
82 1 18 SER HB2 1 21 ALA H 2.500 . 3.300 2.942 2.085 3.514 0.214 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
83 1 18 SER HB2 1 21 ALA MB 3.100 2.200 4.000 2.609 1.807 3.201 0.393 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
84 1 19 GLY H 1 19 GLY QA 2.400 . 3.100 2.245 2.185 2.324 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
85 1 19 GLY QA 1 20 GLY H 3.100 2.200 4.000 2.382 2.111 2.890 0.089 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
86 1 20 GLY H 1 20 GLY HA3 2.500 . 3.300 2.644 2.297 2.956 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
87 1 20 GLY H 1 20 GLY HA2 2.300 . 3.000 2.757 2.321 2.956 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
88 1 20 GLY H 1 21 ALA H 2.400 . 3.100 2.504 1.916 3.124 0.024 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
89 1 20 GLY HA3 1 21 ALA H 2.900 . 3.800 3.381 2.803 3.575 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
90 1 20 GLY HA2 1 21 ALA H 3.000 2.100 3.900 3.058 2.564 3.556 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
91 1 21 ALA H 1 21 ALA HA 2.400 . 3.100 2.908 2.825 2.952 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
92 1 21 ALA H 1 21 ALA MB 2.500 . 3.300 2.293 2.071 2.687 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
93 1 21 ALA H 1 51 THR MG 4.200 2.900 5.500 3.959 3.360 4.447 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
94 1 21 ALA HA 1 21 ALA MB 2.200 . 2.900 2.109 2.080 2.131 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
95 1 21 ALA HA 1 22 PRO HD2 2.200 . 2.900 2.695 2.549 2.937 0.037 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
96 1 21 ALA HA 1 22 PRO HD3 2.000 . 2.600 1.930 1.718 2.189 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
97 1 21 ALA MB 1 22 PRO HD2 2.600 . 3.400 2.572 2.293 2.751 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
98 1 21 ALA MB 1 22 PRO HD3 3.000 2.100 3.900 3.137 2.835 3.276 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
99 1 21 ALA MB 1 51 THR HG1 3.500 2.400 4.600 3.291 2.662 3.819 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
100 1 21 ALA MB 1 51 THR MG 3.300 2.300 4.300 2.421 1.999 2.707 0.301 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
101 1 22 PRO HA 1 23 CYS H 2.000 . 2.600 2.349 2.151 2.598 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
102 1 22 PRO QB 1 23 CYS H 2.900 . 3.800 2.765 2.227 3.360 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
103 1 22 PRO HD2 1 22 PRO QG 2.300 . 3.000 2.197 2.162 2.248 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
104 1 22 PRO HD3 1 22 PRO QG 2.500 . 3.300 2.187 2.169 2.208 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
105 1 23 CYS H 1 23 CYS HB2 2.300 . 3.000 2.668 2.309 2.899 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
106 1 23 CYS HA 1 23 CYS HB3 2.100 . 2.700 2.410 2.311 2.578 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
107 1 23 CYS HA 1 23 CYS HB2 2.600 . 3.400 3.015 2.987 3.039 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
108 1 23 CYS HA 1 24 VAL H 2.000 . 2.600 2.215 2.133 2.314 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
109 1 23 CYS HA 1 51 THR HA 2.300 . 3.000 2.225 1.778 2.803 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
110 1 23 CYS HA 1 51 THR MG 2.800 . 3.600 2.898 2.731 3.074 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
111 1 23 CYS HB3 1 25 PHE QE 3.200 2.200 4.200 3.217 2.315 3.614 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
112 1 23 CYS HB3 1 25 PHE HZ 2.500 . 3.300 3.307 3.013 3.388 0.088 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
113 1 23 CYS HB2 1 25 PHE QE 3.000 2.100 3.900 2.896 1.999 3.704 0.101 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
114 1 23 CYS HB2 1 25 PHE HZ 2.700 . 3.500 3.406 2.808 3.585 0.085 22 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
115 1 24 VAL H 1 24 VAL HB 2.200 . 2.900 2.549 2.421 2.665 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
116 1 24 VAL H 1 51 THR HA 2.200 . 2.900 2.476 2.226 2.846 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
117 1 24 VAL HA 1 24 VAL HB 2.400 . 3.100 3.027 3.019 3.035 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
118 1 24 VAL HA 1 24 VAL MG1 2.400 . 3.100 2.390 2.259 2.530 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
119 1 24 VAL HA 1 24 VAL MG2 2.500 . 3.300 2.366 2.230 2.481 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
120 1 24 VAL HB 1 24 VAL MG1 2.300 . 3.000 2.112 2.081 2.134 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
121 1 24 VAL HB 1 24 VAL MG2 2.200 . 2.900 2.095 2.078 2.129 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
122 1 24 VAL MG1 1 53 ALA H 3.100 2.200 4.000 2.976 2.544 3.255 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
123 1 24 VAL MG1 1 53 ALA HA 2.500 . 3.300 2.170 1.780 2.513 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
124 1 24 VAL MG1 1 53 ALA MB 3.100 2.200 4.000 2.444 1.953 2.654 0.247 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
125 1 24 VAL MG2 1 52 THR H 3.600 2.500 4.700 3.529 3.269 3.789 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
126 1 24 VAL MG2 1 53 ALA H 3.400 2.400 4.400 3.466 2.806 3.597 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
127 1 25 PHE H 1 25 PHE HA 2.600 . 3.400 2.931 2.894 2.939 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
128 1 25 PHE H 1 25 PHE HB3 2.700 . 3.500 3.677 3.630 3.726 0.226 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
129 1 25 PHE H 1 25 PHE HB2 2.400 . 3.100 2.519 2.421 2.807 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
130 1 25 PHE HA 1 25 PHE QD 2.400 . 3.100 2.302 1.811 3.090 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
131 1 25 PHE HB3 1 25 PHE QD 2.500 . 3.300 2.619 2.336 2.727 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
132 1 25 PHE HB2 1 25 PHE QD 2.400 . 3.100 2.293 2.197 2.520 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
133 1 25 PHE QD 1 27 PHE H 3.200 2.200 4.200 2.682 2.446 3.274 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
134 1 25 PHE QD 1 35 GLU HA 2.900 . 3.800 3.191 2.480 4.037 0.237 19 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
135 1 25 PHE QD 1 36 SER HA 3.300 2.300 4.300 3.875 3.251 4.165 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
136 1 25 PHE QE 1 37 CYS H 3.300 2.300 4.300 4.018 3.279 4.262 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
137 1 25 PHE QE 1 37 CYS HA 3.100 2.200 4.000 3.180 2.420 3.866 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
138 1 25 PHE QE 1 49 CYS HB3 2.900 . 3.800 3.191 2.515 3.842 0.042 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
139 1 25 PHE QE 1 49 CYS HB2 3.000 2.100 3.900 2.905 1.857 3.485 0.243 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
140 1 25 PHE HZ 1 37 CYS H 2.900 . 3.800 3.767 3.628 3.877 0.077 33 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
141 1 25 PHE HZ 1 49 CYS HB3 2.700 . 3.500 2.519 2.021 2.919 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
142 1 25 PHE HZ 1 49 CYS HB2 2.800 . 3.600 2.801 2.442 3.214 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
143 1 26 PRO HA 1 26 PRO HB3 2.200 . 2.900 2.266 2.252 2.305 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
144 1 26 PRO HA 1 26 PRO HB2 2.400 . 3.100 2.804 2.681 2.859 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
145 1 26 PRO HA 1 26 PRO QG 3.100 2.200 4.000 3.399 3.289 3.533 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
146 1 26 PRO HA 1 27 PHE H 2.100 . 2.700 2.202 2.152 2.245 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
147 1 26 PRO HB3 1 27 PHE H 2.900 . 3.800 3.796 3.669 3.920 0.120 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
148 1 26 PRO HB2 1 27 PHE H 2.800 . 3.600 3.530 3.228 3.676 0.076 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
149 1 26 PRO HD2 1 26 PRO QG 2.200 . 2.900 2.219 2.173 2.248 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
150 1 26 PRO HD3 1 26 PRO QG 2.100 . 2.700 2.184 2.171 2.201 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
151 1 27 PHE H 1 27 PHE HA 2.800 . 3.600 2.943 2.927 2.953 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
152 1 27 PHE H 1 27 PHE HB3 2.700 . 3.500 2.952 2.824 3.227 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
153 1 27 PHE H 1 34 TYR H 2.300 . 3.000 3.193 3.088 3.283 0.283 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
154 1 27 PHE HA 1 27 PHE HB3 2.100 . 2.700 2.472 2.318 2.527 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
155 1 27 PHE HA 1 27 PHE HB2 2.100 . 2.700 2.414 2.363 2.578 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
156 1 27 PHE HA 1 28 THR H 2.100 . 2.700 2.428 2.091 2.898 0.198 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
157 1 27 PHE HA 1 53 ALA HA 2.400 . 3.100 3.050 2.542 3.205 0.105 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
158 1 27 PHE HB3 1 50 ALA MB 2.800 . 3.600 2.635 1.812 2.917 0.188 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
159 1 27 PHE HB2 1 28 THR H 2.400 . 3.100 2.609 1.620 3.267 0.167 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
160 1 27 PHE HB2 1 50 ALA MB 2.600 . 3.400 2.275 1.900 2.771 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
161 1 27 PHE HZ 1 38 THR MG 2.600 . 3.400 1.806 1.346 2.331 0.454 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
162 1 27 PHE HZ 1 49 CYS HA 2.500 . 3.300 2.486 2.165 2.939 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
163 1 28 THR H 1 28 THR HA 2.600 . 3.400 2.915 2.893 2.947 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
164 1 28 THR H 1 55 TYR H 3.300 2.300 4.300 2.804 2.160 3.437 0.140 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
165 1 28 THR HA 1 28 THR HB 2.500 . 3.300 3.034 3.014 3.047 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
166 1 28 THR HA 1 28 THR MG 2.700 . 3.500 2.391 2.181 2.558 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
167 1 28 THR HA 1 29 PHE H 2.000 . 2.600 2.085 1.932 2.147 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
168 1 28 THR HA 1 34 TYR H 3.100 2.200 4.000 2.705 2.513 3.144 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
169 1 28 THR HA 1 34 TYR QD 3.200 2.200 4.200 3.833 2.278 4.433 0.233 49 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
170 1 28 THR HB 1 28 THR MG 2.400 . 3.100 2.093 2.068 2.119 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
171 1 28 THR HB 1 54 ASN HA 2.400 . 3.100 2.928 2.533 3.165 0.065 48 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
172 1 28 THR HB 1 54 ASN HD21 3.300 2.300 4.300 3.366 2.955 4.150 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
173 1 28 THR HB 1 55 TYR H 3.000 2.100 3.900 3.572 2.325 3.957 0.057 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
174 1 28 THR MG 1 29 PHE HA 4.100 2.900 5.300 3.806 3.466 4.112 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
175 1 28 THR MG 1 54 ASN HD21 3.800 2.700 4.900 3.959 3.699 4.038 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
176 1 29 PHE H 1 29 PHE HA 2.900 . 3.800 2.942 2.776 2.961 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
177 1 29 PHE H 1 29 PHE HB3 2.500 . 3.300 2.807 2.618 3.629 0.329 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
178 1 29 PHE H 1 29 PHE HB2 2.500 . 3.300 2.912 2.487 3.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
179 1 29 PHE H 1 32 ASN H 2.400 . 3.100 3.157 3.065 3.374 0.274 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
180 1 29 PHE H 1 33 LYS HA 3.000 2.100 3.900 3.691 3.123 3.958 0.058 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
181 1 29 PHE H 1 34 TYR QD 2.900 . 3.800 3.421 2.068 3.986 0.186 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
182 1 29 PHE H 1 34 TYR QE 2.900 . 3.800 3.213 1.663 4.060 0.337 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
183 1 29 PHE HA 1 29 PHE HB3 2.700 . 3.500 2.994 2.715 3.025 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
184 1 29 PHE HA 1 29 PHE HB2 2.300 . 3.000 2.591 2.517 2.796 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
185 1 29 PHE HA 1 30 LEU H 2.000 . 2.600 2.224 1.757 3.026 0.426 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
186 1 29 PHE HA 1 31 GLY H 3.100 2.200 4.000 3.851 3.613 4.170 0.170 48 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
187 1 29 PHE HA 1 56 ASP H 2.800 . 3.600 3.548 3.161 3.855 0.255 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
188 1 29 PHE HB3 1 29 PHE QD 2.500 . 3.300 2.390 2.244 2.560 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
189 1 29 PHE HB3 1 34 TYR QD 3.000 2.100 3.900 3.437 3.247 4.568 0.668 12 1 "[ . 1 + . 2 . 3 . 4 . 5]" 1
190 1 29 PHE HB2 1 34 TYR QD 3.300 2.300 4.300 3.018 2.450 3.698 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
191 1 29 PHE HB2 1 34 TYR QE 2.800 . 3.600 2.543 1.704 3.240 0.296 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
192 1 29 PHE HB2 1 48 TRP HH2 2.900 . 3.800 3.528 2.963 4.244 0.444 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
193 1 29 PHE QD 1 30 LEU HG 3.300 2.300 4.300 4.301 3.577 4.773 0.473 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
194 1 29 PHE QD 1 30 LEU MD2 3.400 2.400 4.400 2.605 2.306 3.057 0.094 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
195 1 29 PHE QD 1 30 LEU MD1 4.100 2.900 5.300 3.175 2.157 4.604 0.743 40 17 "[ * -1*** . * 2* **. 3 * ** +* * * *5]" 1
196 1 29 PHE QD 1 40 ALA MB 3.400 2.400 4.400 1.838 1.443 2.457 0.957 25 31 "[ * ** *1****.*** 2****+ ** * - **** ** ** ***5]" 1
197 1 29 PHE QD 1 48 TRP HZ2 3.100 2.200 4.000 2.821 2.069 3.542 0.131 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
198 1 29 PHE QE 1 30 LEU HG 3.200 2.200 4.200 3.894 2.657 4.733 0.533 12 3 "[ . *1 + . 2 . 3 . - . 5]" 1
199 1 29 PHE QE 1 30 LEU MD2 3.400 2.400 4.400 2.623 1.912 3.087 0.488 7 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
200 1 29 PHE QE 1 30 LEU MD1 4.000 2.800 5.200 2.938 1.986 4.239 0.814 17 23 "[ * -* 1* * .*+* 2** ** * * ** * 4* ** ***5]" 1
201 1 29 PHE QE 1 40 ALA MB 3.100 2.200 4.000 2.202 1.843 2.803 0.357 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
202 1 29 PHE QE 1 41 GLY HA3 2.700 . 3.500 2.758 2.368 3.404 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
203 1 29 PHE QE 1 41 GLY HA2 3.600 2.500 4.700 3.699 3.332 4.022 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
204 1 29 PHE QE 1 48 TRP HZ2 2.800 . 3.600 2.385 1.722 3.303 0.278 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
205 1 29 PHE QE 1 55 TYR QE 3.500 2.400 4.600 2.492 1.577 3.160 0.823 28 5 "[ . * 1 . - . + 3 * . 4 . *]" 1
206 1 30 LEU H 1 30 LEU HA 2.000 . 2.600 2.279 2.226 2.685 0.085 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
207 1 30 LEU H 1 30 LEU QB 1.900 . 2.500 2.879 2.580 3.021 0.521 11 13 "[ ** 1+ - . * 2** * * 3 ** 4* * 5]" 1
208 1 30 LEU H 1 30 LEU HG 2.700 . 3.500 3.827 3.246 3.972 0.472 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
209 1 30 LEU H 1 30 LEU MD1 3.100 2.200 4.000 2.337 1.423 3.373 0.777 3 10 "[ + * * 1 .* 2 ** . - . * * *. 5]" 1
210 1 30 LEU H 1 31 GLY H 2.300 . 3.000 3.086 2.877 3.556 0.556 48 2 "[ . 1 . 2 . 3 . - 4 . + 5]" 1
211 1 30 LEU HA 1 30 LEU QB 2.200 . 2.900 2.391 2.234 2.456 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
212 1 30 LEU HA 1 30 LEU HG 2.800 . 3.600 3.412 2.539 3.808 0.208 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
213 1 30 LEU HA 1 30 LEU MD1 2.500 . 3.300 1.928 1.608 2.448 0.092 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
214 1 30 LEU QB 1 30 LEU MD2 2.700 . 3.100 2.079 1.810 2.444 0.090 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
215 1 30 LEU QB 1 30 LEU MD1 2.700 2.600 3.500 2.421 2.040 2.653 0.560 50 10 "[ *. * - . * .* **3 * . 4 .* +]" 1
216 1 30 LEU QB 1 30 LEU HG 2.300 . 3.000 2.164 2.134 2.309 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
217 1 30 LEU QB 1 32 ASN HD21 3.500 2.400 4.600 3.457 2.813 4.381 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
218 1 30 LEU MD2 1 30 LEU HG 2.100 . 2.700 2.059 2.014 2.109 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
219 1 30 LEU MD1 1 30 LEU HG 2.400 . 3.100 2.049 2.021 2.093 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
220 1 30 LEU MD1 1 31 GLY H 4.000 2.800 5.200 4.087 3.811 4.412 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
221 1 31 GLY H 1 31 GLY HA2 2.100 . 2.700 2.357 2.318 2.484 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
222 1 31 GLY H 1 32 ASN H 2.400 . 3.100 2.734 2.107 2.937 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
223 1 31 GLY HA2 1 32 ASN H 2.800 . 3.600 3.433 3.241 3.565 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
224 1 32 ASN H 1 32 ASN HA 2.400 . 3.100 2.946 2.926 2.956 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
225 1 32 ASN H 1 32 ASN HB3 2.800 . 3.600 3.703 3.649 3.833 0.233 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
226 1 32 ASN H 1 32 ASN HB2 2.300 . 3.000 2.574 2.435 2.923 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
227 1 32 ASN H 1 32 ASN HD22 3.000 2.100 3.900 3.973 3.904 4.053 0.153 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
228 1 32 ASN H 1 34 TYR QE 3.300 2.300 4.300 3.887 2.714 4.464 0.164 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
229 1 32 ASN HA 1 32 ASN HB3 2.200 . 2.900 2.433 2.315 2.502 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
230 1 32 ASN HA 1 32 ASN HB2 2.600 . 3.400 3.017 2.979 3.028 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
231 1 32 ASN HA 1 33 LYS H 1.900 . 2.500 2.209 2.111 2.322 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
232 1 32 ASN HA 1 33 LYS QG 3.300 2.300 4.300 3.439 3.186 3.813 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
233 1 32 ASN HB3 1 32 ASN HD21 2.800 . 3.600 3.301 3.220 3.377 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
234 1 32 ASN HB3 1 33 LYS H 2.400 . 3.100 3.033 2.610 3.197 0.097 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
235 1 32 ASN HB3 1 34 TYR QE 3.100 2.200 4.000 2.680 2.079 3.869 0.121 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
236 1 32 ASN HB2 1 32 ASN HD21 2.200 . 2.900 2.109 2.078 2.146 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
237 1 32 ASN HB2 1 32 ASN HD22 2.600 . 3.400 3.421 3.402 3.437 0.037 22 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
238 1 32 ASN HB2 1 34 TYR QE 2.700 . 3.500 2.070 1.360 2.574 0.540 40 1 "[ . 1 . 2 . 3 . + . 5]" 1
239 1 33 LYS H 1 33 LYS HB3 2.400 . 3.100 3.501 3.277 3.562 0.462 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
240 1 33 LYS H 1 33 LYS HB2 2.200 . 2.900 2.475 2.305 3.263 0.363 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
241 1 33 LYS H 1 33 LYS QG 3.200 2.200 4.200 2.113 1.606 2.740 0.594 8 2 "[ . +-1 . 2 . 3 . 4 . 5]" 1
242 1 33 LYS H 1 33 LYS QD 3.100 2.200 4.000 3.448 1.505 3.913 0.695 22 2 "[ - . 1 . 2 + . 3 . 4 . 5]" 1
243 1 33 LYS HA 1 33 LYS HB3 2.400 . 3.100 2.407 2.250 2.485 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
244 1 33 LYS HA 1 33 LYS HB2 2.400 . 3.100 3.015 2.770 3.030 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
245 1 33 LYS HA 1 33 LYS QG 2.900 . 3.800 2.658 2.451 3.224 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
246 1 33 LYS HA 1 34 TYR H 1.800 . 2.300 2.220 2.157 2.273 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
247 1 33 LYS HB3 1 34 TYR H 3.200 2.200 4.200 3.507 3.286 3.916 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
248 1 33 LYS QE 1 33 LYS QG 3.400 2.400 4.400 2.343 2.127 2.857 0.273 23 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
249 1 34 TYR H 1 34 TYR HB3 2.800 . 3.600 3.688 3.608 3.762 0.162 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
250 1 34 TYR H 1 34 TYR HB2 2.200 . 2.900 2.537 2.383 2.764 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
251 1 34 TYR H 1 34 TYR QD 2.600 . 3.400 3.077 2.154 3.513 0.113 48 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
252 1 34 TYR H 1 34 TYR QE 3.900 2.700 5.100 4.795 4.401 5.006 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
253 1 34 TYR HA 1 34 TYR HB3 2.300 . 3.000 2.450 2.346 2.514 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
254 1 34 TYR HA 1 34 TYR HB2 2.500 . 3.300 3.015 2.997 3.021 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
255 1 34 TYR HA 1 34 TYR QD 2.700 . 3.500 2.269 1.726 3.179 0.174 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
256 1 34 TYR HA 1 35 GLU H 1.800 . 2.300 2.040 1.928 2.080 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
257 1 34 TYR HA 1 36 SER H 2.500 . 3.300 3.291 3.142 3.423 0.123 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
258 1 34 TYR HB3 1 34 TYR QD 2.500 . 3.300 2.635 2.289 2.789 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
259 1 34 TYR HB3 1 35 GLU H 2.900 . 3.800 3.520 3.296 3.847 0.047 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
260 1 34 TYR HB3 1 36 SER H 2.500 . 3.300 3.146 2.867 3.340 0.040 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
261 1 34 TYR HB2 1 34 TYR QD 2.500 . 3.300 2.438 2.335 2.638 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
262 1 34 TYR QD 1 35 GLU H 3.400 2.400 4.400 4.016 3.526 4.592 0.192 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
263 1 34 TYR QD 1 38 THR HB 2.800 . 3.600 2.800 1.775 3.374 0.225 50 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
264 1 34 TYR QD 1 38 THR HG1 3.400 2.400 4.400 3.866 2.820 4.358 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
265 1 34 TYR QD 1 38 THR MG 3.800 2.700 4.900 2.500 1.648 3.446 1.052 40 14 "[ * * * 1 * . 2*** * 3 . * -+** . * 5]" 1
266 1 34 TYR QD 1 40 ALA MB 4.100 2.900 5.300 4.003 3.446 4.335 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
267 1 34 TYR QE 1 38 THR HB 2.900 . 3.800 3.523 2.639 4.008 0.208 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
268 1 34 TYR QE 1 38 THR HG1 3.000 2.100 3.900 3.260 1.764 3.953 0.336 50 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
269 1 34 TYR QE 1 38 THR MG 4.200 2.900 5.500 2.764 2.169 3.556 0.731 21 8 "[ . 1 -. 2+ **. * * * . 4 * . 5]" 1
270 1 34 TYR QE 1 40 ALA MB 3.800 2.700 4.900 2.480 1.945 3.135 0.755 40 6 "[ * * 1 . 2 . * . + - . * 5]" 1
271 1 35 GLU H 1 35 GLU HB3 2.500 . 3.300 3.572 3.511 3.607 0.307 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
272 1 35 GLU H 1 35 GLU HB2 2.400 . 3.100 2.449 2.289 2.919 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
273 1 35 GLU H 1 35 GLU HG3 2.500 . 3.300 2.423 1.638 3.407 0.107 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
274 1 35 GLU H 1 35 GLU HG2 3.100 2.200 4.000 3.541 2.202 3.934 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
275 1 35 GLU H 1 36 SER H 2.100 . 2.700 2.209 2.017 2.479 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
276 1 35 GLU HA 1 35 GLU HB2 2.200 . 2.900 3.007 2.953 3.020 0.120 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
277 1 35 GLU HA 1 35 GLU HG2 2.600 . 3.400 2.643 2.392 3.021 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
278 1 35 GLU HB2 1 35 GLU HG3 2.000 . 2.600 2.470 2.273 2.618 0.018 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
279 1 36 SER H 1 36 SER HA 2.400 . 3.100 2.923 2.902 2.934 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
280 1 36 SER H 1 36 SER HB3 2.500 . 3.300 3.333 3.240 3.458 0.158 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
281 1 36 SER H 1 36 SER HB2 2.700 . 3.500 3.681 3.615 3.755 0.255 28 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
282 1 36 SER HA 1 36 SER HB3 3.400 2.400 4.400 2.376 2.331 2.420 0.069 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
283 1 36 SER HA 1 36 SER HB2 2.200 . 2.900 2.572 2.526 2.657 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
284 1 36 SER HA 1 37 CYS H 2.300 . 3.000 2.703 2.560 2.831 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
285 1 36 SER HB3 1 37 CYS H 2.700 . 3.500 3.497 3.373 3.571 0.071 13 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
286 1 37 CYS H 1 37 CYS HA 2.500 . 3.300 2.835 2.808 2.872 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
287 1 37 CYS H 1 37 CYS HB3 2.700 . 3.500 3.607 3.589 3.622 0.122 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
288 1 37 CYS H 1 37 CYS HB2 2.300 . 3.000 2.511 2.406 2.854 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
289 1 37 CYS HA 1 37 CYS HB3 2.300 . 3.000 2.468 2.328 2.532 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
290 1 37 CYS HA 1 37 CYS HB2 3.000 2.100 3.900 3.015 2.992 3.023 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
291 1 37 CYS HA 1 38 THR H 2.100 . 2.700 2.388 2.272 2.464 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
292 1 37 CYS HA 1 38 THR MG 3.600 2.500 4.700 3.738 3.621 3.856 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
293 1 37 CYS HB3 1 38 THR H 2.500 . 3.300 2.343 2.153 2.686 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
294 1 37 CYS HB3 1 47 MET HB3 2.200 . 2.900 2.898 2.656 3.003 0.103 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
295 1 37 CYS HB3 1 48 TRP H 3.000 2.100 3.900 3.581 3.131 3.901 0.001 2 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
296 1 37 CYS HB2 1 38 THR H 2.500 . 3.300 3.520 3.423 3.601 0.301 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
297 1 38 THR H 1 38 THR MG 2.500 . 3.300 2.329 2.098 2.549 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
298 1 38 THR H 1 48 TRP H 2.400 . 3.100 2.964 2.680 3.130 0.030 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
299 1 38 THR HA 1 38 THR HG1 2.000 . 2.600 2.630 2.407 2.700 0.100 50 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
300 1 38 THR HA 1 38 THR MG 3.400 2.400 4.400 3.217 3.202 3.230 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
301 1 38 THR HB 1 38 THR HG1 2.100 . 2.700 2.172 2.132 2.304 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
302 1 38 THR HG1 1 38 THR MG 3.300 2.300 4.300 2.959 2.916 3.009 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
303 1 38 THR HG1 1 39 SER H 2.500 . 3.300 2.545 2.199 2.760 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
304 1 38 THR HG1 1 40 ALA H 2.500 . 3.300 3.000 2.740 3.211 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
305 1 38 THR HG1 1 40 ALA MB 3.200 2.200 4.200 2.888 2.613 3.154 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
306 1 38 THR MG 1 39 SER H 3.800 2.700 4.900 3.179 2.939 3.352 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
307 1 38 THR MG 1 40 ALA H 2.700 . 3.500 2.216 2.020 2.468 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
308 1 38 THR MG 1 40 ALA MB 3.100 2.200 4.000 2.168 1.927 2.476 0.273 13 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
309 1 38 THR MG 1 48 TRP H 4.000 2.800 5.200 3.290 3.109 3.526 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
310 1 38 THR MG 1 48 TRP HD1 3.500 2.400 4.600 3.710 3.588 3.825 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
311 1 38 THR MG 1 48 TRP HE1 3.100 2.200 4.000 2.848 2.550 3.015 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
312 1 38 THR MG 1 48 TRP HZ2 3.500 2.400 4.600 2.958 2.475 3.199 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
313 1 39 SER H 1 39 SER HA 2.700 . 3.500 2.932 2.906 2.943 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
314 1 39 SER H 1 40 ALA H 2.100 . 2.700 2.020 1.786 2.235 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
315 1 39 SER HA 1 39 SER HB3 2.300 . 3.000 2.397 2.303 2.447 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
316 1 39 SER HA 1 39 SER HB2 2.500 . 3.300 2.541 2.492 2.653 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
317 1 39 SER HA 1 48 TRP H 2.900 . 3.800 3.102 2.934 3.308 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
318 1 39 SER HA 1 48 TRP HD1 2.000 . 2.600 2.555 2.155 2.672 0.072 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
319 1 39 SER HA 1 48 TRP HE1 3.000 2.100 3.900 3.102 2.693 3.315 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
320 1 39 SER HB3 1 47 MET HB3 2.700 . 3.500 3.659 3.571 3.785 0.285 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
321 1 40 ALA H 1 40 ALA MB 2.500 . 3.300 2.061 1.985 2.217 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
322 1 40 ALA H 1 48 TRP HE1 3.100 2.200 4.000 2.868 2.503 3.129 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
323 1 40 ALA HA 1 41 GLY H 2.000 . 2.600 2.187 2.119 2.329 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
324 1 40 ALA HA 1 42 ARG H 2.400 . 3.100 3.271 3.164 3.339 0.239 10 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
325 1 40 ALA MB 1 41 GLY H 3.100 2.200 4.000 2.924 2.658 3.085 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
326 1 40 ALA MB 1 48 TRP HE1 3.800 2.700 4.900 3.290 3.082 3.526 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
327 1 41 GLY H 1 41 GLY HA2 2.300 . 3.000 2.306 2.283 2.323 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
328 1 41 GLY H 1 42 ARG H 2.500 . 3.300 2.741 2.602 2.879 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
329 1 41 GLY HA2 1 42 ARG H 2.700 . 3.500 3.342 3.244 3.459 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
330 1 42 ARG H 1 42 ARG HA 2.500 . 3.300 2.935 2.916 2.949 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
331 1 42 ARG H 1 42 ARG HB3 2.700 . 3.500 3.695 3.619 3.751 0.251 39 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
332 1 42 ARG H 1 42 ARG HB2 2.300 . 3.000 2.613 2.389 2.962 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
333 1 42 ARG H 1 42 ARG HG3 2.500 . 3.300 2.851 2.225 3.226 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
334 1 42 ARG H 1 42 ARG HG2 3.000 2.100 3.900 3.320 3.012 3.775 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
335 1 42 ARG HA 1 42 ARG HB3 2.300 . 3.000 2.413 2.247 2.549 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
336 1 42 ARG HA 1 42 ARG HB2 2.600 . 3.400 3.014 2.959 3.028 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
337 1 42 ARG HA 1 43 SER H 2.700 . 3.500 2.953 2.106 3.548 0.048 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
338 1 42 ARG HB3 1 42 ARG HG3 2.600 . 3.400 2.951 2.907 2.990 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
339 1 42 ARG HB3 1 42 ARG HG2 2.500 . 3.300 2.641 2.410 2.717 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
340 1 42 ARG HB3 1 42 ARG HE 2.400 . 3.100 2.383 2.151 3.088 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
341 1 42 ARG HB3 1 44 ASP H 2.500 . 3.300 2.715 2.405 3.374 0.074 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
342 1 42 ARG HB2 1 42 ARG HG3 2.500 . 3.300 2.281 2.231 2.434 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
343 1 42 ARG HB2 1 42 ARG HG2 2.700 . 3.500 2.962 2.920 2.996 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
344 1 42 ARG HB2 1 42 ARG HD3 2.700 . 3.500 2.847 2.429 3.374 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
345 1 42 ARG HB2 1 42 ARG HE 2.800 . 3.600 3.682 3.495 4.011 0.411 48 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
346 1 42 ARG HB2 1 44 ASP H 2.800 . 3.600 3.352 2.782 3.703 0.103 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
347 1 42 ARG HD3 1 42 ARG HG3 2.500 . 3.300 2.410 2.253 2.460 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
348 1 42 ARG HD2 1 42 ARG HG3 2.200 . 2.900 2.488 2.447 2.827 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
349 1 42 ARG HG3 1 48 TRP HD1 2.900 . 3.800 2.591 2.243 3.377 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
350 1 42 ARG HG3 1 48 TRP HE1 2.600 . 3.400 2.295 2.091 2.760 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
351 1 42 ARG HD3 1 42 ARG HG2 2.600 . 3.400 3.018 2.873 3.046 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
352 1 42 ARG HD2 1 42 ARG HG2 2.500 . 3.300 2.406 2.241 2.467 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
353 1 42 ARG HG2 1 48 TRP HD1 2.900 . 3.800 3.871 3.610 3.988 0.188 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
354 1 42 ARG HG2 1 48 TRP HE1 3.300 2.300 4.300 3.626 3.172 4.031 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
355 1 42 ARG HD3 1 42 ARG HE 2.300 . 3.000 2.351 2.252 2.891 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
356 1 42 ARG HD3 1 46 LYS HB2 2.500 . 3.300 3.327 2.793 3.709 0.409 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
357 1 42 ARG HD3 1 47 MET HA 2.700 . 3.500 3.494 3.244 3.640 0.140 23 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
358 1 42 ARG HD2 1 42 ARG HE 2.600 . 3.400 2.792 2.249 2.884 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
359 1 42 ARG HD2 1 42 ARG QH 2.700 . 3.500 2.186 1.952 3.191 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
360 1 42 ARG HD2 1 48 TRP HD1 2.500 . 3.300 2.621 1.898 3.419 0.119 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
361 1 42 ARG HE 1 42 ARG QH 3.700 2.600 4.800 2.206 2.093 2.259 0.507 13 1 "[ . 1 + . 2 . 3 . 4 . 5]" 1
362 1 42 ARG HE 1 46 LYS H 2.700 . 3.500 3.487 2.972 4.090 0.590 5 2 "[ + 1 - . 2 . 3 . 4 . 5]" 1
363 1 42 ARG HE 1 46 LYS HB2 2.600 . 3.400 2.637 1.823 3.453 0.053 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
364 1 42 ARG HE 1 63 PHE QE 3.200 2.200 4.200 3.130 2.053 3.786 0.147 13 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
365 1 42 ARG QH 1 63 PHE QE 3.900 2.700 5.100 2.975 2.546 3.480 0.154 8 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
366 1 42 ARG QH 1 63 PHE HZ 3.500 2.400 4.600 2.975 2.609 3.904 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
367 1 43 SER H 1 44 ASP H 2.700 . 3.500 2.426 1.883 3.476 0.017 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
368 1 44 ASP H 1 44 ASP HA 2.600 . 3.400 2.898 2.200 2.933 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
369 1 44 ASP H 1 44 ASP HB3 2.500 . 3.300 2.983 2.401 3.428 0.128 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
370 1 44 ASP H 1 44 ASP HB2 2.700 . 3.500 3.611 3.524 3.786 0.286 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
371 1 44 ASP H 1 45 GLY H 2.200 . 2.900 2.616 1.851 3.161 0.261 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
372 1 44 ASP HA 1 44 ASP HB3 2.100 . 2.700 2.400 2.270 2.639 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
373 1 44 ASP HA 1 44 ASP HB2 2.300 . 3.000 2.506 2.234 2.655 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
374 1 44 ASP HA 1 45 GLY H 2.500 . 3.300 3.464 3.372 3.502 0.202 36 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
375 1 44 ASP HB3 1 45 GLY H 2.600 . 3.400 3.549 3.288 3.710 0.310 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
376 1 45 GLY H 1 45 GLY HA3 2.400 . 3.100 2.805 2.294 2.950 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
377 1 45 GLY H 1 45 GLY HA2 2.000 . 2.600 2.750 2.357 2.908 0.308 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
378 1 45 GLY H 1 46 LYS H 2.300 . 3.000 2.247 1.551 3.219 0.219 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
379 1 46 LYS H 1 46 LYS HA 2.600 . 3.400 2.808 2.226 2.926 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
380 1 46 LYS H 1 46 LYS HB3 2.800 . 3.600 3.560 3.522 3.860 0.260 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
381 1 46 LYS H 1 46 LYS HB2 2.300 . 3.000 2.640 2.385 3.424 0.424 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
382 1 46 LYS H 1 46 LYS HG3 2.400 . 3.100 2.796 1.914 3.943 0.843 5 1 "[ + 1 . 2 . 3 . 4 . 5]" 1
383 1 46 LYS H 1 46 LYS HG2 2.500 . 3.300 3.183 1.674 3.820 0.520 48 1 "[ . 1 . 2 . 3 . 4 . + 5]" 1
384 1 46 LYS HA 1 46 LYS HB3 2.200 . 2.900 2.397 2.291 2.490 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
385 1 46 LYS HA 1 46 LYS HB2 2.500 . 3.300 3.010 2.958 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
386 1 46 LYS HB3 1 46 LYS HG3 2.200 . 2.900 2.642 2.435 3.000 0.100 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
387 1 46 LYS HB3 1 63 PHE QD 2.900 . 3.800 3.628 3.337 3.907 0.107 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
388 1 46 LYS HB3 1 63 PHE QE 2.900 . 3.800 3.434 2.858 3.888 0.088 7 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
389 1 46 LYS HB2 1 46 LYS HG3 2.400 . 3.100 2.759 2.314 3.015 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
390 1 46 LYS HB2 1 46 LYS HG2 2.300 . 3.000 2.631 2.440 2.992 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
391 1 46 LYS HB2 1 63 PHE QD 3.500 2.400 4.600 4.056 3.234 4.567 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
392 1 46 LYS HB2 1 63 PHE QE 2.900 . 3.800 3.025 2.326 3.812 0.012 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
393 1 46 LYS HG2 1 63 PHE QE 3.100 2.200 4.000 3.626 2.596 4.214 0.214 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
394 1 46 LYS HG2 1 63 PHE HZ 3.300 2.300 4.300 3.904 3.389 4.258 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
395 1 47 MET H 1 47 MET HB3 2.700 . 3.500 3.641 3.582 3.841 0.341 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
396 1 47 MET H 1 47 MET HB2 2.200 . 2.900 2.562 2.436 2.910 0.010 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
397 1 47 MET H 1 47 MET QG 3.200 2.200 4.200 2.574 1.947 3.509 0.253 42 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
398 1 47 MET H 1 67 GLN HE22 3.000 2.100 3.900 3.302 2.161 3.960 0.060 23 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
399 1 47 MET HA 1 47 MET HB3 2.300 . 3.000 2.431 2.378 2.527 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
400 1 47 MET HA 1 47 MET HB2 2.700 . 3.500 3.026 3.019 3.038 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
401 1 47 MET HA 1 48 TRP H 1.900 . 2.500 2.276 2.137 2.412 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
402 1 47 MET HA 1 48 TRP HD1 2.200 . 2.900 2.904 2.765 3.007 0.107 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
403 1 47 MET HB3 1 47 MET QG 2.600 . 3.400 2.304 2.139 2.410 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
404 1 47 MET HB3 1 48 TRP H 3.000 2.100 3.900 2.811 2.533 3.100 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
405 1 47 MET HB3 1 64 CYS HB2 2.600 . 3.400 3.443 3.274 3.601 0.201 5 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
406 1 47 MET HB2 1 47 MET QG 2.600 . 3.400 2.350 2.272 2.426 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
407 1 47 MET HB2 1 64 CYS HB2 2.700 . 3.500 2.984 2.561 3.359 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
408 1 48 TRP H 1 48 TRP HA 2.600 . 3.400 2.940 2.919 2.955 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
409 1 48 TRP H 1 48 TRP HD1 2.400 . 3.100 2.335 2.138 2.543 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
410 1 48 TRP HA 1 48 TRP HB3 2.200 . 2.900 2.443 2.424 2.461 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
411 1 48 TRP HA 1 48 TRP HB2 2.300 . 3.000 2.481 2.464 2.506 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
412 1 48 TRP HA 1 49 CYS H 2.300 . 3.000 2.691 2.561 2.795 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
413 1 48 TRP HA 1 63 PHE HA 2.000 . 2.600 1.830 1.605 2.018 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
414 1 48 TRP HA 1 63 PHE QD 3.400 2.400 4.400 3.038 2.399 3.420 0.001 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
415 1 48 TRP HA 1 64 CYS H 2.300 . 3.000 1.984 1.708 2.475 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
416 1 48 TRP HB3 1 48 TRP HD1 2.600 . 3.400 2.865 2.819 2.909 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
417 1 48 TRP HB3 1 48 TRP HE3 2.900 . 3.800 3.938 3.914 4.010 0.210 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
418 1 48 TRP HB3 1 49 CYS H 2.800 . 3.600 3.388 3.329 3.474 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
419 1 48 TRP HB3 1 61 TRP HE3 2.600 . 3.400 2.825 2.442 3.008 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
420 1 48 TRP HB3 1 63 PHE HA 2.700 . 3.500 2.211 2.040 2.539 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
421 1 48 TRP HB3 1 63 PHE QD 2.700 . 3.500 1.737 1.566 2.108 0.334 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
422 1 48 TRP HB2 1 48 TRP HE3 2.700 . 3.500 2.391 2.365 2.456 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
423 1 48 TRP HB2 1 49 CYS H 2.400 . 3.100 1.812 1.729 1.913 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
424 1 48 TRP HE3 1 49 CYS H 2.400 . 3.100 2.328 2.151 2.519 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
425 1 48 TRP HE3 1 61 TRP HA 2.500 . 3.300 3.258 3.134 3.393 0.093 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
426 1 48 TRP HE3 1 61 TRP HB3 2.300 . 3.000 3.172 3.109 3.255 0.255 15 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
427 1 48 TRP HE3 1 61 TRP HB2 2.300 . 3.000 1.904 1.809 2.178 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
428 1 48 TRP HE3 1 61 TRP HE3 2.900 . 3.800 2.702 2.459 3.292 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
429 1 48 TRP HE3 1 62 GLY H 2.800 . 3.600 2.351 2.205 2.726 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
430 1 48 TRP HZ3 1 50 ALA HA 3.200 2.200 4.200 2.496 2.171 2.831 0.029 11 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
431 1 48 TRP HZ3 1 50 ALA MB 3.000 2.100 3.900 2.459 1.958 2.926 0.142 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
432 1 48 TRP HZ3 1 55 TYR QD 3.000 2.100 3.900 2.868 2.424 3.350 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
433 1 48 TRP HZ3 1 55 TYR QE 3.300 2.300 4.300 2.885 2.188 3.774 0.112 4 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
434 1 49 CYS H 1 49 CYS HA 2.300 . 3.000 2.871 2.818 2.903 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
435 1 49 CYS H 1 61 TRP HE3 2.800 . 3.600 3.630 3.487 3.687 0.087 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
436 1 49 CYS H 1 62 GLY H 2.800 . 3.600 2.769 2.477 3.016 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
437 1 49 CYS H 1 63 PHE HA 2.800 . 3.600 3.448 3.213 3.643 0.043 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
438 1 49 CYS HA 1 49 CYS HB3 2.200 . 2.900 2.400 2.305 2.534 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
439 1 49 CYS HA 1 49 CYS HB2 2.100 . 2.700 2.537 2.426 2.630 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
440 1 49 CYS HA 1 50 ALA H 3.200 2.200 4.200 2.292 2.212 2.401 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
441 1 49 CYS HB2 1 50 ALA H 2.400 . 3.100 2.963 2.628 3.175 0.075 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
442 1 50 ALA H 1 50 ALA MB 2.600 . 3.400 2.221 2.062 2.351 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
443 1 50 ALA HA 1 50 ALA MB 2.400 . 3.100 2.108 2.076 2.132 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
444 1 50 ALA HA 1 51 THR MG 3.700 2.600 4.800 3.379 3.116 3.596 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
445 1 50 ALA HA 1 61 TRP HA 2.100 . 2.700 2.112 1.830 2.457 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
446 1 50 ALA HA 1 62 GLY H 2.900 . 3.800 3.479 3.130 3.810 0.010 43 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
447 1 50 ALA MB 1 55 TYR H 3.600 2.500 4.700 3.765 3.509 3.996 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
448 1 50 ALA MB 1 55 TYR HB3 3.200 2.200 4.200 3.388 3.178 3.542 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
449 1 50 ALA MB 1 55 TYR HB2 2.500 . 3.300 2.044 1.808 2.236 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
450 1 50 ALA MB 1 55 TYR QD 3.200 2.200 4.200 1.762 1.280 2.212 0.920 10 21 "[* -.** + * * *2 *.* * *** * ** ** . * *]" 1
451 1 51 THR H 1 51 THR MG 2.800 . 3.600 2.548 2.404 2.755 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
452 1 51 THR H 1 61 TRP HA 2.400 . 3.100 2.710 2.457 3.099 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
453 1 51 THR HA 1 51 THR MG 2.400 . 3.100 2.389 2.276 2.477 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
454 1 51 THR HB 1 51 THR MG 2.400 . 3.100 2.093 2.076 2.124 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
455 1 51 THR HG1 1 51 THR MG 3.000 2.100 3.900 2.822 1.781 2.995 0.319 41 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
456 1 51 THR MG 1 61 TRP HA 2.800 . 3.600 2.917 2.719 3.016 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
457 1 51 THR MG 1 62 GLY H 3.500 2.400 4.600 3.443 3.255 3.787 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
458 1 51 THR MG 1 62 GLY QA 3.900 2.700 5.100 3.086 2.815 3.328 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
459 1 52 THR H 1 52 THR MG 3.200 2.200 4.200 3.131 2.703 3.442 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
460 1 52 THR H 1 53 ALA H 3.500 2.400 4.600 4.347 2.281 4.440 0.119 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
461 1 52 THR HB 1 54 ASN H 2.400 . 3.100 2.873 2.551 3.238 0.138 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
462 1 52 THR MG 1 53 ALA H 3.600 2.500 4.700 3.785 3.414 4.167 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
463 1 52 THR MG 1 58 ASP HB3 2.500 . 3.300 2.353 2.006 2.615 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
464 1 52 THR MG 1 58 ASP HB2 3.200 2.200 4.200 2.471 1.949 3.027 0.251 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
465 1 52 THR MG 1 60 LYS HB2 2.700 . 3.500 2.131 1.643 2.695 0.257 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
466 1 53 ALA H 1 53 ALA MB 2.400 . 3.100 2.166 2.029 2.931 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
467 1 53 ALA H 1 54 ASN H 2.600 . 3.400 2.754 2.576 3.219 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
468 1 53 ALA HA 1 53 ALA MB 2.300 . 3.000 2.106 2.081 2.132 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
469 1 53 ALA HA 1 54 ASN H 3.100 2.200 4.000 3.525 3.458 3.567 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
470 1 53 ALA MB 1 54 ASN H 2.900 . 3.800 2.654 2.382 2.950 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
471 1 54 ASN H 1 54 ASN HA 2.500 . 3.300 2.939 2.925 2.949 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
472 1 54 ASN H 1 54 ASN HB3 2.600 . 3.400 2.744 2.644 2.857 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
473 1 54 ASN H 1 54 ASN HB2 2.700 . 3.500 3.040 2.909 3.223 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
474 1 54 ASN H 1 55 TYR H 3.100 2.200 4.000 4.088 4.017 4.181 0.181 12 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
475 1 54 ASN HA 1 54 ASN HB3 2.500 . 3.300 3.030 3.019 3.037 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
476 1 54 ASN HA 1 54 ASN HB2 2.200 . 2.900 2.514 2.467 2.576 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
477 1 54 ASN HB3 1 54 ASN HD21 2.700 . 3.500 3.325 3.180 3.418 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
478 1 54 ASN HB3 1 57 ASP HB2 2.400 . 3.100 2.942 2.007 3.200 0.100 8 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
479 1 54 ASN HB2 1 54 ASN HD21 2.300 . 3.000 2.114 2.084 2.167 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
480 1 55 TYR H 1 55 TYR HB3 2.200 . 2.900 2.573 2.497 2.655 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
481 1 55 TYR H 1 55 TYR HB2 2.400 . 3.100 2.575 2.476 2.705 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
482 1 55 TYR H 1 55 TYR QD 3.500 2.400 4.600 4.215 4.179 4.257 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
483 1 55 TYR H 1 56 ASP H 2.200 . 2.900 2.530 2.304 2.710 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
484 1 55 TYR HA 1 55 TYR HB3 2.500 . 3.300 3.020 3.011 3.026 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
485 1 55 TYR HA 1 55 TYR HB2 2.200 . 2.900 2.484 2.443 2.516 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
486 1 55 TYR HA 1 59 ARG H 2.300 . 3.000 2.839 2.423 3.046 0.046 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
487 1 55 TYR HB3 1 56 ASP H 2.200 . 2.900 2.789 2.488 2.945 0.045 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
488 1 55 TYR HB2 1 55 TYR QD 2.500 . 3.300 2.433 2.288 2.586 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
489 1 55 TYR QD 1 59 ARG HA 3.100 2.200 4.000 3.160 2.995 3.344 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
490 1 55 TYR QD 1 60 LYS H 3.100 2.200 4.000 3.018 2.440 3.661 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
491 1 55 TYR QE 1 59 ARG HA 3.300 2.300 4.300 3.115 2.826 3.298 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
492 1 55 TYR QE 1 59 ARG HB3 3.300 2.300 4.300 3.669 3.084 4.191 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
493 1 55 TYR QE 1 59 ARG HG2 3.400 2.400 4.400 3.977 2.558 4.485 0.085 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
494 1 55 TYR QE 1 59 ARG QD 3.800 2.700 4.900 2.971 1.826 3.967 0.874 7 2 "[ . + 1 . - . 3 . 4 . 5]" 1
495 1 55 TYR QE 1 60 LYS HA 3.600 2.500 4.700 3.488 3.028 4.013 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
496 1 55 TYR QE 1 61 TRP HA 3.500 2.400 4.600 2.833 2.585 3.181 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
497 1 55 TYR QE 1 61 TRP HB3 2.400 . 3.100 1.459 1.063 1.937 0.637 4 13 "[** +. ** * * * *2 . 3* . *4 - .* 5]" 1
498 1 55 TYR QE 1 61 TRP HB2 3.000 2.100 3.900 3.087 2.629 3.562 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
499 1 56 ASP H 1 56 ASP HA 2.100 . 2.700 2.751 2.705 2.810 0.110 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
500 1 56 ASP H 1 56 ASP HB2 2.400 . 3.100 2.367 2.187 2.543 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
501 1 56 ASP HA 1 56 ASP HB3 2.100 . 2.700 2.582 2.503 2.666 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
502 1 56 ASP HA 1 56 ASP HB2 2.300 . 3.000 2.997 2.961 3.020 0.020 20 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
503 1 56 ASP HA 1 57 ASP H 3.100 2.200 4.000 3.503 3.430 3.546 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
504 1 56 ASP HB3 1 57 ASP H 2.700 . 3.500 3.571 3.510 3.661 0.161 3 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
505 1 56 ASP HB2 1 57 ASP H 2.600 . 3.400 2.856 2.613 3.158 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
506 1 57 ASP H 1 57 ASP HA 2.600 . 3.400 2.889 2.836 2.915 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
507 1 57 ASP H 1 57 ASP HB3 2.700 . 3.500 3.556 3.491 3.601 0.101 25 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
508 1 57 ASP H 1 57 ASP HB2 2.200 . 2.900 2.294 2.192 2.367 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
509 1 57 ASP HA 1 57 ASP HB2 2.500 . 3.300 2.998 2.966 3.016 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
510 1 57 ASP HB3 1 58 ASP H 2.600 . 3.400 2.957 2.475 3.440 0.040 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
511 1 57 ASP HB2 1 58 ASP H 2.500 . 3.300 2.350 2.081 3.036 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
512 1 58 ASP H 1 58 ASP HA 2.500 . 3.300 2.854 2.801 2.926 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
513 1 58 ASP H 1 58 ASP HB3 2.800 . 3.600 3.581 3.498 3.637 0.037 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
514 1 58 ASP H 1 58 ASP HB2 2.200 . 2.900 2.356 2.190 2.471 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
515 1 58 ASP H 1 59 ARG H 2.200 . 2.900 2.602 2.280 2.749 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
516 1 58 ASP HA 1 58 ASP HB3 2.200 . 2.900 2.549 2.488 2.679 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
517 1 58 ASP HA 1 58 ASP HB2 2.600 . 3.400 3.004 2.956 3.020 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
518 1 58 ASP HA 1 59 ARG H 2.900 . 3.800 3.466 3.406 3.554 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
519 1 58 ASP HB2 1 59 ARG H 2.900 . 3.800 3.085 2.657 3.371 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
520 1 58 ASP HB2 1 60 LYS H 3.000 2.100 3.900 3.543 3.259 3.944 0.044 47 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
521 1 59 ARG H 1 59 ARG HA 1.900 . 2.500 2.244 2.220 2.263 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
522 1 59 ARG H 1 59 ARG HB2 2.700 . 3.500 3.401 3.033 3.533 0.033 37 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
523 1 59 ARG H 1 59 ARG HG3 2.800 . 3.600 3.189 2.335 3.799 0.199 27 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
524 1 59 ARG H 1 59 ARG HG2 2.800 . 3.600 2.464 2.315 3.671 0.071 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
525 1 59 ARG H 1 59 ARG QD 3.300 2.300 4.300 4.169 3.882 4.321 0.021 45 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
526 1 59 ARG H 1 60 LYS H 2.500 . 3.300 3.032 2.711 3.315 0.015 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
527 1 59 ARG HA 1 59 ARG HB3 2.100 . 2.700 2.445 2.394 2.586 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
528 1 59 ARG HA 1 59 ARG HB2 2.200 . 2.900 2.993 2.944 3.003 0.103 1 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
529 1 59 ARG HA 1 59 ARG HG2 2.300 . 3.000 2.279 2.184 2.453 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
530 1 59 ARG HA 1 59 ARG QD 3.300 2.300 4.300 3.221 2.564 3.917 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
531 1 59 ARG HA 1 60 LYS H 2.300 . 3.000 2.640 2.378 2.801 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
532 1 59 ARG HB3 1 59 ARG HG2 2.100 . 2.700 2.725 2.315 2.887 0.187 27 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
533 1 59 ARG HB2 1 59 ARG HG2 2.200 . 2.900 2.880 2.683 2.992 0.092 31 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
534 1 60 LYS H 1 60 LYS HA 2.400 . 3.100 2.932 2.919 2.942 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
535 1 60 LYS H 1 60 LYS HB3 3.200 2.200 4.200 3.714 3.659 3.785 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
536 1 60 LYS H 1 60 LYS HB2 2.200 . 2.900 2.550 2.457 2.679 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
537 1 60 LYS H 1 60 LYS HG3 2.600 . 3.400 3.206 2.923 3.601 0.201 21 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
538 1 60 LYS H 1 61 TRP H 3.200 2.200 4.200 4.215 4.026 4.284 0.084 4 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
539 1 60 LYS HA 1 60 LYS HB3 2.200 . 2.900 2.556 2.501 2.623 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
540 1 60 LYS HA 1 60 LYS HB2 2.500 . 3.300 3.022 3.000 3.036 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
541 1 60 LYS HA 1 60 LYS HG3 2.500 . 3.300 2.758 2.205 3.135 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
542 1 60 LYS HA 1 61 TRP H 1.900 . 2.500 2.107 2.069 2.158 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
543 1 60 LYS HB3 1 61 TRP H 2.800 . 3.600 3.492 3.399 3.605 0.005 14 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
544 1 61 TRP H 1 61 TRP HA 2.600 . 3.400 2.939 2.930 2.946 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
545 1 61 TRP H 1 61 TRP HB3 3.100 2.200 4.000 3.010 2.910 3.101 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
546 1 61 TRP HA 1 61 TRP HB3 2.300 . 3.000 2.438 2.420 2.468 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
547 1 61 TRP HA 1 61 TRP HB2 2.300 . 3.000 2.410 2.391 2.437 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
548 1 61 TRP HA 1 61 TRP HE3 3.100 2.200 4.000 4.307 4.247 4.369 0.369 18 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
549 1 61 TRP HA 1 62 GLY H 2.300 . 3.000 2.388 2.330 2.485 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
550 1 61 TRP HB3 1 61 TRP HD1 2.800 . 3.600 2.934 2.885 3.000 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
551 1 61 TRP HB3 1 61 TRP HE3 2.700 . 3.500 3.684 3.606 3.737 0.237 9 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
552 1 61 TRP HB3 1 62 GLY H 2.700 . 3.500 3.557 3.457 3.623 0.123 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
553 1 61 TRP HB2 1 61 TRP HE3 2.400 . 3.100 2.170 2.130 2.198 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
554 1 61 TRP HB2 1 62 GLY H 2.400 . 3.100 2.155 1.991 2.260 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
555 1 61 TRP HE3 1 62 GLY H 2.500 . 3.300 2.794 2.567 3.040 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
556 1 61 TRP HH2 1 63 PHE QE 2.900 . 3.800 2.795 2.129 3.552 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
557 1 61 TRP HH2 1 63 PHE HZ 2.500 . 3.300 3.203 2.759 3.400 0.100 24 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
558 1 62 GLY H 1 62 GLY QA 2.900 . 3.800 2.486 2.468 2.499 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
559 1 62 GLY QA 1 63 PHE H 2.500 . 3.300 2.199 2.121 2.311 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
560 1 63 PHE H 1 63 PHE HA 2.600 . 3.400 2.795 2.759 2.896 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
561 1 63 PHE H 1 63 PHE HB3 2.600 . 3.400 3.529 3.476 3.569 0.169 16 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
562 1 63 PHE H 1 63 PHE HB2 2.300 . 3.000 2.296 2.179 2.389 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
563 1 63 PHE H 1 63 PHE QD 2.900 . 3.800 3.170 2.707 3.660 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
564 1 63 PHE HA 1 63 PHE HB3 2.400 . 3.100 2.581 2.512 2.682 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
565 1 63 PHE HA 1 63 PHE QD 2.500 . 3.300 1.811 1.540 2.023 0.160 17 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
566 1 63 PHE HA 1 64 CYS H 2.000 . 2.600 2.311 2.212 2.378 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
567 1 63 PHE HB3 1 63 PHE QD 2.400 . 3.100 2.705 2.614 2.766 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
568 1 63 PHE HB3 1 64 CYS H 2.600 . 3.400 2.539 2.281 2.858 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
569 1 63 PHE HB2 1 63 PHE QD 2.500 . 3.300 2.450 2.289 2.575 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
570 1 63 PHE QD 1 64 CYS H 3.200 2.200 4.200 3.537 2.829 3.937 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
571 1 64 CYS H 1 64 CYS HB2 2.400 . 3.100 2.355 2.222 2.619 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
572 1 64 CYS HA 1 64 CYS HB3 2.300 . 3.000 2.957 2.510 3.032 0.032 8 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
573 1 64 CYS HA 1 64 CYS HB2 2.900 . 3.800 2.654 2.520 3.047 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
574 1 64 CYS HA 1 65 PRO HD2 3.100 2.200 4.000 2.297 2.148 2.784 0.052 40 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
575 1 65 PRO HA 1 65 PRO QB 2.100 . 2.700 2.171 2.133 2.193 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
576 1 65 PRO HA 1 65 PRO HG2 2.500 . 3.300 3.675 3.625 3.757 0.457 32 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
577 1 65 PRO HA 1 66 ASP H 2.100 . 2.700 2.960 2.606 3.215 0.515 32 1 "[ . 1 . 2 . 3 + . 4 . 5]" 1
578 1 65 PRO QB 1 65 PRO HD3 3.500 2.400 4.600 2.723 2.642 2.891 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
579 1 65 PRO QB 1 66 ASP H 3.000 2.100 3.900 2.409 1.294 3.726 0.806 32 21 "[- *** **** * * *. 3*+***** 4 *** 5]" 1
580 1 65 PRO HD2 1 65 PRO HG2 2.100 . 2.700 2.334 2.303 2.364 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
581 1 65 PRO HD3 1 65 PRO HG2 2.300 . 3.000 2.999 2.985 3.018 0.018 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
582 1 65 PRO HG2 1 66 ASP H 2.400 . 3.100 3.139 2.262 3.439 0.339 30 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
583 1 66 ASP H 1 66 ASP HB3 2.500 . 3.300 2.921 2.536 3.547 0.247 29 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
584 1 66 ASP H 1 66 ASP HB2 2.400 . 3.100 2.722 2.218 3.202 0.102 7 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
585 1 66 ASP HA 1 66 ASP HB3 2.300 . 3.000 2.983 2.401 3.028 0.028 8 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
586 1 66 ASP HA 1 67 GLN H 2.200 . 2.900 2.279 2.099 3.145 0.245 22 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
587 1 67 GLN H 1 67 GLN HB2 2.300 . 3.000 2.572 2.308 3.373 0.373 35 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
588 1 67 GLN H 1 67 GLN QG 2.700 . 3.500 2.613 1.474 3.235 0.426 35 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
589 1 67 GLN HA 1 67 GLN HB3 2.100 . 2.700 2.468 2.279 2.573 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
590 1 67 GLN HA 1 67 GLN HB2 2.400 . 3.100 3.016 2.653 3.032 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
591 1 67 GLN HA 1 67 GLN QG 2.800 . 3.600 2.575 2.293 3.254 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
592 1 67 GLN HB2 1 67 GLN QG 1.900 . 2.500 2.274 2.153 2.384 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
593 1 67 GLN HE21 1 67 GLN QG 2.800 . 3.600 2.177 2.065 2.912 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 1
594 1 67 GLN HE22 1 67 GLN QG 3.500 2.400 4.600 3.265 3.216 3.520 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 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 12
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 40.663
_Distance_constraint_stats_list.Viol_max 0.267
_Distance_constraint_stats_list.Viol_rms 0.0160
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0014
_Distance_constraint_stats_list.Viol_average_violations_only 0.0739
_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 27 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 29 PHE 0.765 0.267 38 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 32 ASN 0.765 0.267 38 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 34 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 49 CYS 0.049 0.032 44 0 "[ . 1 . 2 . 3 . 4 . 5]"
1 62 GLY 0.049 0.032 44 0 "[ . 1 . 2 . 3 . 4 . 5]"
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 27 PHE H 1 34 TYR O 2.000 . 2.400 1.895 1.750 2.002 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
2 1 27 PHE N 1 34 TYR O 2.900 2.400 3.400 2.773 2.636 2.871 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
3 1 27 PHE O 1 34 TYR H 2.000 . 2.400 1.740 1.632 1.964 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
4 1 27 PHE O 1 34 TYR N 2.900 2.400 3.400 2.649 2.555 2.823 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
5 1 29 PHE H 1 32 ASN O 2.000 . 2.400 1.863 1.733 2.070 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
6 1 29 PHE N 1 32 ASN O 2.900 2.400 3.400 2.785 2.675 2.971 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
7 1 29 PHE O 1 32 ASN H 2.000 . 2.400 1.771 1.592 2.667 0.267 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
8 1 29 PHE O 1 32 ASN N 2.900 2.400 3.400 2.723 2.535 3.458 0.058 38 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
9 1 49 CYS H 1 62 GLY O 2.000 . 2.400 1.755 1.666 1.889 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
10 1 49 CYS N 1 62 GLY O 2.900 2.400 3.400 2.634 2.568 2.707 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
11 1 49 CYS O 1 62 GLY H 2.000 . 2.400 2.209 1.922 2.432 0.032 44 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
12 1 49 CYS O 1 62 GLY N 2.900 2.400 3.400 2.985 2.795 3.163 . 0 0 "[ . 1 . 2 . 3 . 4 . 5]" 2
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