NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
368329 |
1as5   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1as5
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 154
_Distance_constraint_stats_list.Viol_count 1070
_Distance_constraint_stats_list.Viol_total 2523.232
_Distance_constraint_stats_list.Viol_max 2.169
_Distance_constraint_stats_list.Viol_rms 0.1769
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0836
_Distance_constraint_stats_list.Viol_average_violations_only 0.1684
_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 1 HIS 1.844 0.236 11 0 "[ . 1 ]"
1 2 HYP 0.000 0.000 . 0 "[ . 1 ]"
1 4 CYS 3.278 0.203 10 0 "[ . 1 ]"
1 5 CYS 13.673 0.383 9 0 "[ . 1 ]"
1 6 LEU 40.466 2.169 5 13 "[**-*+*** *****]"
1 7 TYR 42.612 2.169 5 13 "[****+*** -****]"
1 8 GLY 12.098 0.601 10 1 "[ . + ]"
1 9 LYS 7.943 0.601 10 1 "[ . + ]"
1 10 CYS 7.823 0.412 7 0 "[ . 1 ]"
1 11 ARG 19.202 0.399 3 0 "[ . 1 ]"
1 12 ARG 16.866 0.399 3 0 "[ . 1 ]"
1 13 TYR 6.305 0.375 3 0 "[ . 1 ]"
1 15 GLY 18.191 0.512 3 1 "[ + . 1 ]"
1 16 CYS 20.898 0.648 10 14 [**-******+****]
1 17 SER 23.508 0.648 10 14 [**-******+****]
1 18 SER 10.000 0.951 12 6 "[* .- **1 +* ]"
1 19 ALA 6.036 0.789 8 2 "[ .- + 1 ]"
1 20 SER 11.601 0.694 4 4 "[ +.* 1 -* ]"
1 21 CYS 6.965 0.921 8 1 "[ . + 1 ]"
1 22 CYS 10.491 0.513 6 1 "[ .+ 1 ]"
1 23 GLN 12.718 0.694 4 4 "[ +.- 1 ** ]"
1 24 ARG 1.183 0.387 6 0 "[ . 1 ]"
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 1 HIS HA 1 1 HIS HB2 3.079 2.950 3.079 3.112 3.092 3.126 0.047 2 0 "[ . 1 ]" 1
2 1 1 HIS HB2 1 1 HIS HD1 2.675 2.378 2.675 2.728 2.615 2.911 0.236 11 0 "[ . 1 ]" 1
3 1 1 HIS HB2 1 13 TYR QE . . 8.000 2.861 2.286 3.363 . 0 0 "[ . 1 ]" 1
4 1 1 HIS HB3 1 1 HIS HD1 3.479 2.644 3.479 2.969 2.695 3.316 . 0 0 "[ . 1 ]" 1
5 1 1 HIS HB3 1 13 TYR QD 5.604 . 7.604 3.219 2.175 4.155 . 0 0 "[ . 1 ]" 1
6 1 1 HIS HB3 1 13 TYR QE . . 8.000 3.103 2.515 3.787 . 0 0 "[ . 1 ]" 1
7 1 1 HIS HD1 1 13 TYR HB3 3.463 3.451 3.463 3.482 3.443 3.532 0.069 6 0 "[ . 1 ]" 1
8 1 2 HYP HG 1 13 TYR QE . . 6.224 5.025 4.382 5.837 . 0 0 "[ . 1 ]" 1
9 1 4 CYS H 1 5 CYS H 2.807 2.725 2.807 2.972 2.908 3.010 0.203 10 0 "[ . 1 ]" 1
10 1 4 CYS QB 1 5 CYS H 2.547 2.387 2.547 2.565 2.410 2.717 0.170 2 0 "[ . 1 ]" 1
11 1 4 CYS QB 1 16 CYS QB 2.288 2.050 2.288 2.285 2.001 2.412 0.124 2 0 "[ . 1 ]" 1
12 1 4 CYS QB 1 19 ALA MB 3.047 . 3.777 2.688 2.573 2.880 . 0 0 "[ . 1 ]" 1
13 1 5 CYS H 1 5 CYS HB2 2.451 2.326 2.451 2.450 2.296 2.561 0.110 9 0 "[ . 1 ]" 1
14 1 5 CYS H 1 5 CYS HB3 3.554 3.024 3.554 3.055 2.969 3.267 0.055 3 0 "[ . 1 ]" 1
15 1 5 CYS H 1 19 ALA MB 4.688 2.686 5.688 4.552 3.692 4.815 . 0 0 "[ . 1 ]" 1
16 1 5 CYS HA 1 5 CYS HB2 3.114 2.902 3.114 2.800 2.763 2.831 0.139 9 0 "[ . 1 ]" 1
17 1 5 CYS HA 1 5 CYS HB3 2.880 2.846 2.880 3.032 3.010 3.048 0.168 5 0 "[ . 1 ]" 1
18 1 5 CYS HA 1 6 LEU H 2.699 2.673 2.699 2.892 2.380 3.017 0.318 13 0 "[ . 1 ]" 1
19 1 5 CYS HB2 1 6 LEU H 3.802 3.374 3.802 3.992 3.915 4.185 0.383 9 0 "[ . 1 ]" 1
20 1 5 CYS HB3 1 6 LEU H 3.251 3.225 3.251 3.302 3.254 3.387 0.136 3 0 "[ . 1 ]" 1
21 1 6 LEU H 1 6 LEU HA 2.974 2.930 2.974 2.976 2.840 3.026 0.090 3 0 "[ . 1 ]" 1
22 1 6 LEU H 1 6 LEU HB2 2.602 2.536 2.602 2.469 2.387 2.534 0.149 11 0 "[ . 1 ]" 1
23 1 6 LEU H 1 6 LEU HB3 2.562 2.483 2.562 2.613 2.470 2.806 0.244 9 0 "[ . 1 ]" 1
24 1 6 LEU H 1 6 LEU QD 4.327 2.843 5.049 3.833 3.817 3.855 . 0 0 "[ . 1 ]" 1
25 1 6 LEU H 1 6 LEU HG 3.606 2.528 4.606 4.590 4.462 4.679 0.073 12 0 "[ . 1 ]" 1
26 1 6 LEU H 1 7 TYR H 3.789 . 5.589 4.519 4.212 4.707 . 0 0 "[ . 1 ]" 1
27 1 6 LEU H 1 11 ARG QD 999.990 2.500 4.500 3.842 3.432 4.116 . 0 0 "[ . 1 ]" 1
28 1 6 LEU HA 1 7 TYR H 2.227 2.203 2.227 2.220 2.133 2.328 0.101 9 0 "[ . 1 ]" 1
29 1 6 LEU HB2 1 6 LEU QD 3.784 2.094 4.784 2.252 2.205 2.351 . 0 0 "[ . 1 ]" 1
30 1 6 LEU HB2 1 6 LEU HG 3.520 2.344 3.520 2.636 2.222 3.054 0.122 11 0 "[ . 1 ]" 1
31 1 6 LEU HB2 1 7 TYR H 3.947 3.049 3.947 3.920 3.719 4.197 0.250 9 0 "[ . 1 ]" 1
32 1 6 LEU HB2 1 7 TYR QD 6.230 4.228 8.230 4.871 4.104 5.983 0.124 5 0 "[ . 1 ]" 1
33 1 6 LEU HB2 1 7 TYR QE 6.230 4.228 8.230 5.663 4.943 6.853 . 0 0 "[ . 1 ]" 1
34 1 6 LEU HB3 1 6 LEU QD 3.247 2.030 4.247 2.364 2.201 2.585 . 0 0 "[ . 1 ]" 1
35 1 6 LEU HB3 1 6 LEU HG 2.446 2.216 2.446 2.517 2.321 3.071 0.625 3 1 "[ + . 1 ]" 1
36 1 6 LEU HB3 1 7 TYR H 3.714 3.300 3.714 3.507 3.000 4.012 0.300 5 0 "[ . 1 ]" 1
37 1 6 LEU HB3 1 7 TYR QD 3.738 . 5.738 3.671 2.432 5.496 . 0 0 "[ . 1 ]" 1
38 1 6 LEU QD 1 7 TYR H . 3.793 4.386 2.209 1.624 3.386 2.169 5 13 "[****+*** -****]" 1
39 1 6 LEU QD 1 7 TYR QD 5.206 . 7.172 2.924 2.596 3.518 . 0 0 "[ . 1 ]" 1
40 1 6 LEU QD 1 7 TYR QE 4.074 . 7.074 3.074 2.526 4.202 . 0 0 "[ . 1 ]" 1
41 1 6 LEU HG 1 7 TYR H 3.300 3.159 3.300 3.217 2.849 3.583 0.310 9 0 "[ . 1 ]" 1
42 1 6 LEU HG 1 7 TYR QD 3.138 . 5.138 3.595 2.258 4.986 . 0 0 "[ . 1 ]" 1
43 1 6 LEU HG 1 7 TYR QE 3.735 . 5.735 3.960 2.807 5.467 . 0 0 "[ . 1 ]" 1
44 1 7 TYR H 1 7 TYR HA 2.577 2.417 2.577 2.468 2.371 2.746 0.169 9 0 "[ . 1 ]" 1
45 1 7 TYR H 1 7 TYR HB2 3.253 3.148 3.253 3.375 3.058 3.505 0.252 7 0 "[ . 1 ]" 1
46 1 7 TYR H 1 7 TYR HB3 3.386 . 5.586 4.011 2.392 4.294 . 0 0 "[ . 1 ]" 1
47 1 7 TYR H 1 7 TYR QD 3.388 . 5.388 3.358 2.090 3.855 . 0 0 "[ . 1 ]" 1
48 1 7 TYR H 1 7 TYR QE 4.542 2.354 6.542 4.794 3.726 5.266 . 0 0 "[ . 1 ]" 1
49 1 7 TYR H 1 8 GLY H 2.637 2.512 2.637 2.776 2.710 2.865 0.228 8 0 "[ . 1 ]" 1
50 1 7 TYR HA 1 7 TYR HB2 2.587 2.482 2.587 2.828 2.484 2.910 0.323 9 0 "[ . 1 ]" 1
51 1 7 TYR HA 1 7 TYR HB3 2.420 2.346 2.420 2.465 2.262 2.522 0.102 1 0 "[ . 1 ]" 1
52 1 7 TYR HA 1 7 TYR QD 2.783 . 4.783 2.878 2.309 3.830 . 0 0 "[ . 1 ]" 1
53 1 7 TYR HA 1 8 GLY H 2.844 2.837 2.844 3.038 2.962 3.144 0.300 3 0 "[ . 1 ]" 1
54 1 7 TYR HB2 1 7 TYR QD 2.654 . 4.654 2.475 2.427 2.529 . 0 0 "[ . 1 ]" 1
55 1 7 TYR HB2 1 7 TYR QE 4.464 . 6.464 4.491 4.457 4.515 . 0 0 "[ . 1 ]" 1
56 1 7 TYR HB2 1 8 GLY H 3.118 3.095 3.118 3.218 3.061 3.296 0.178 5 0 "[ . 1 ]" 1
57 1 7 TYR HB3 1 7 TYR QD 2.957 . 4.957 2.566 2.504 2.795 . 0 0 "[ . 1 ]" 1
58 1 7 TYR HB3 1 7 TYR QE 4.382 . 6.382 4.476 4.458 4.518 . 0 0 "[ . 1 ]" 1
59 1 7 TYR HB3 1 8 GLY H 4.496 3.224 4.496 3.936 3.727 4.126 . 0 0 "[ . 1 ]" 1
60 1 7 TYR QD 1 8 GLY H 4.524 2.160 6.524 4.446 2.793 4.836 . 0 0 "[ . 1 ]" 1
61 1 8 GLY H 1 9 LYS H 2.656 2.635 2.656 2.745 2.607 2.854 0.198 10 0 "[ . 1 ]" 1
62 1 8 GLY QA 1 9 LYS H 3.250 3.249 3.250 2.919 2.648 2.976 0.601 10 1 "[ . + ]" 1
63 1 9 LYS H 1 9 LYS QB 999.990 . 3.500 2.730 2.395 2.976 . 0 0 "[ . 1 ]" 1
64 1 9 LYS H 1 10 CYS H 4.306 3.424 4.306 4.268 3.991 4.446 0.140 8 0 "[ . 1 ]" 1
65 1 9 LYS HA 1 10 CYS H 2.463 2.426 2.463 2.318 2.264 2.383 0.162 10 0 "[ . 1 ]" 1
66 1 9 LYS QG 1 10 CYS H 999.990 . 3.500 3.159 2.726 3.294 . 0 0 "[ . 1 ]" 1
67 1 10 CYS H 1 10 CYS QB 2.457 2.449 2.457 2.245 2.188 2.388 0.261 14 0 "[ . 1 ]" 1
68 1 10 CYS HA 1 11 ARG H 2.946 2.939 2.946 2.823 2.670 2.994 0.269 7 0 "[ . 1 ]" 1
69 1 10 CYS QB 1 22 CYS QB 2.868 2.401 2.868 2.523 1.989 2.870 0.412 7 0 "[ . 1 ]" 1
70 1 11 ARG H 1 11 ARG HA 2.789 2.755 2.789 2.657 2.536 2.722 0.219 7 0 "[ . 1 ]" 1
71 1 11 ARG H 1 11 ARG QB 2.901 2.530 2.901 2.409 2.323 2.499 0.207 5 0 "[ . 1 ]" 1
72 1 11 ARG H 1 11 ARG QD 999.990 . 3.500 2.017 1.722 3.378 . 0 0 "[ . 1 ]" 1
73 1 11 ARG H 1 11 ARG HE 3.521 3.025 3.521 3.605 2.986 3.778 0.257 3 0 "[ . 1 ]" 1
74 1 11 ARG H 1 11 ARG QG 999.990 . 3.500 2.398 1.448 2.840 . 0 0 "[ . 1 ]" 1
75 1 11 ARG H 1 12 ARG H 3.843 3.287 3.843 4.174 4.117 4.242 0.399 3 0 "[ . 1 ]" 1
76 1 11 ARG HA 1 11 ARG QB 2.232 2.109 2.232 2.040 2.005 2.162 0.104 11 0 "[ . 1 ]" 1
77 1 11 ARG HA 1 12 ARG H 2.316 2.283 2.316 2.078 2.030 2.163 0.253 7 0 "[ . 1 ]" 1
78 1 11 ARG QB 1 11 ARG HE . 2.452 2.810 2.202 2.114 2.367 0.338 8 0 "[ . 1 ]" 1
79 1 11 ARG QB 1 12 ARG H 2.977 2.817 2.977 2.902 2.423 3.009 0.394 5 0 "[ . 1 ]" 1
80 1 11 ARG QB 1 13 TYR H 3.507 3.021 3.507 3.437 3.086 3.571 0.064 3 0 "[ . 1 ]" 1
81 1 11 ARG QB 1 13 TYR QD 3.801 . 5.241 2.736 2.166 3.360 . 0 0 "[ . 1 ]" 1
82 1 11 ARG QB 1 13 TYR QE 3.587 . 5.177 3.948 3.361 4.427 . 0 0 "[ . 1 ]" 1
83 1 11 ARG QG 1 13 TYR QD 999.990 . 5.500 2.908 2.487 3.882 . 0 0 "[ . 1 ]" 1
84 1 11 ARG QG 1 13 TYR QE 999.990 . 5.500 3.097 2.410 4.136 . 0 0 "[ . 1 ]" 1
85 1 12 ARG H 1 12 ARG HA 2.538 2.488 2.538 2.861 2.763 2.904 0.366 14 0 "[ . 1 ]" 1
86 1 12 ARG H 1 12 ARG HB3 3.021 2.694 3.021 3.182 3.091 3.319 0.298 5 0 "[ . 1 ]" 1
87 1 12 ARG H 1 12 ARG QG 999.990 . 3.500 2.596 2.374 3.042 . 0 0 "[ . 1 ]" 1
88 1 12 ARG H 1 13 TYR H 4.298 2.999 4.298 3.396 2.970 3.732 0.029 5 0 "[ . 1 ]" 1
89 1 12 ARG HA 1 12 ARG HB2 2.850 2.584 2.850 2.475 2.462 2.515 0.122 7 0 "[ . 1 ]" 1
90 1 12 ARG HA 1 12 ARG HB3 2.461 2.332 2.461 2.428 2.264 2.477 0.068 6 0 "[ . 1 ]" 1
91 1 12 ARG HA 1 12 ARG QG 999.990 . 3.500 3.388 3.370 3.427 . 0 0 "[ . 1 ]" 1
92 1 12 ARG HA 1 13 TYR H 2.374 2.239 2.374 2.286 2.227 2.405 0.031 14 0 "[ . 1 ]" 1
93 1 12 ARG HB3 1 12 ARG HE 3.917 3.562 3.917 3.811 3.625 4.008 0.091 7 0 "[ . 1 ]" 1
94 1 12 ARG HB3 1 13 TYR H 7.128 3.339 7.128 4.571 4.491 4.650 . 0 0 "[ . 1 ]" 1
95 1 12 ARG HE 1 12 ARG QG 999.990 . 3.500 2.608 2.297 3.076 . 0 0 "[ . 1 ]" 1
96 1 12 ARG QG 1 13 TYR H 999.990 . 5.500 4.501 4.422 4.889 . 0 0 "[ . 1 ]" 1
97 1 13 TYR H 1 13 TYR HB2 2.509 . 4.509 3.662 3.551 3.837 . 0 0 "[ . 1 ]" 1
98 1 13 TYR H 1 13 TYR HB3 2.986 2.902 2.986 3.077 3.040 3.210 0.224 3 0 "[ . 1 ]" 1
99 1 13 TYR HA 1 13 TYR HB3 3.185 2.929 3.185 2.611 2.554 2.628 0.375 3 0 "[ . 1 ]" 1
100 1 13 TYR HA 1 13 TYR QD 3.479 . 5.479 3.913 3.813 3.996 . 0 0 "[ . 1 ]" 1
101 1 13 TYR HB2 1 13 TYR QD 2.486 . 4.486 2.531 2.226 2.732 . 0 0 "[ . 1 ]" 1
102 1 13 TYR HB3 1 13 TYR QD 2.561 . 4.561 2.596 2.325 2.899 . 0 0 "[ . 1 ]" 1
103 1 15 GLY H 1 15 GLY HA2 2.376 2.342 2.376 2.662 2.411 2.888 0.512 3 1 "[ + . 1 ]" 1
104 1 15 GLY H 1 15 GLY HA3 2.734 2.720 2.734 2.785 2.596 2.976 0.242 2 0 "[ . 1 ]" 1
105 1 15 GLY H 1 16 CYS H 2.555 2.441 2.555 2.138 2.069 2.190 0.372 3 0 "[ . 1 ]" 1
106 1 15 GLY H 1 16 CYS QB 3.756 3.591 3.756 3.498 3.139 3.786 0.452 5 0 "[ . 1 ]" 1
107 1 15 GLY H 1 17 SER H 3.756 3.591 3.756 4.011 3.832 4.115 0.359 12 0 "[ . 1 ]" 1
108 1 15 GLY HA3 1 16 CYS H 3.328 3.015 3.328 3.482 3.396 3.562 0.234 10 0 "[ . 1 ]" 1
109 1 16 CYS H 1 17 SER H 2.389 2.310 2.389 2.142 2.082 2.252 0.228 13 0 "[ . 1 ]" 1
110 1 16 CYS H 1 17 SER HA 3.874 3.594 3.874 3.865 3.794 3.909 0.035 11 0 "[ . 1 ]" 1
111 1 16 CYS QB 1 17 SER H 3.739 3.629 3.739 3.014 2.981 3.182 0.648 10 13 "[** -*****+****]" 1
112 1 16 CYS QB 1 17 SER HA . 2.651 2.726 2.691 2.064 2.800 0.587 3 1 "[ + . 1 ]" 1
113 1 16 CYS QB 1 19 ALA MB 4.128 2.387 5.128 3.563 2.744 3.879 . 0 0 "[ . 1 ]" 1
114 1 17 SER H 1 17 SER HA 2.652 2.610 2.652 2.662 2.636 2.680 0.028 5 0 "[ . 1 ]" 1
115 1 17 SER H 1 17 SER QB 2.551 2.479 2.551 2.332 2.131 2.544 0.348 2 0 "[ . 1 ]" 1
116 1 17 SER H 1 18 SER H 2.913 2.884 2.913 3.045 2.975 3.136 0.223 6 0 "[ . 1 ]" 1
117 1 17 SER H 1 19 ALA H 2.913 . 4.513 4.605 4.443 4.688 0.175 1 0 "[ . 1 ]" 1
118 1 17 SER HA 1 18 SER H 2.733 2.698 2.733 2.910 2.815 2.980 0.247 14 0 "[ . 1 ]" 1
119 1 18 SER H 1 18 SER HB2 2.901 2.432 2.901 3.008 2.562 3.852 0.951 12 4 "[* . -1 +* ]" 1
120 1 18 SER H 1 19 ALA H 2.901 2.432 2.901 2.459 2.425 2.534 0.007 12 0 "[ . 1 ]" 1
121 1 18 SER H 1 19 ALA MB 4.379 2.674 5.379 4.116 3.952 4.339 . 0 0 "[ . 1 ]" 1
122 1 18 SER HA 1 19 ALA H 3.593 2.880 3.593 3.467 3.278 3.597 0.004 4 0 "[ . 1 ]" 1
123 1 18 SER HB2 1 19 ALA H 3.420 2.903 3.420 3.369 2.856 4.209 0.789 8 2 "[ .- + 1 ]" 1
124 1 18 SER HB3 1 19 ALA H 4.248 2.988 4.248 3.715 3.024 4.198 . 0 0 "[ . 1 ]" 1
125 1 19 ALA H 1 19 ALA HA 2.746 2.669 2.746 2.737 2.655 2.788 0.042 1 0 "[ . 1 ]" 1
126 1 19 ALA H 1 19 ALA MB 2.559 . 3.559 2.294 2.181 2.441 . 0 0 "[ . 1 ]" 1
127 1 19 ALA H 1 20 SER H 3.713 3.259 3.713 3.846 3.694 4.003 0.290 6 0 "[ . 1 ]" 1
128 1 19 ALA HA 1 20 SER H 2.444 2.425 2.444 2.377 2.303 2.448 0.122 6 0 "[ . 1 ]" 1
129 1 19 ALA MB 1 20 SER H 3.392 2.252 4.392 3.628 3.574 3.686 . 0 0 "[ . 1 ]" 1
130 1 19 ALA MB 1 21 CYS H 3.523 2.241 4.523 3.621 3.407 3.737 . 0 0 "[ . 1 ]" 1
131 1 20 SER H 1 20 SER HA 3.028 2.846 3.028 2.794 2.757 2.829 0.089 10 0 "[ . 1 ]" 1
132 1 20 SER H 1 20 SER QB . 2.866 3.117 2.586 2.404 2.721 0.462 3 0 "[ . 1 ]" 1
133 1 20 SER H 1 21 CYS H 3.076 3.027 3.076 3.094 2.987 3.146 0.070 9 0 "[ . 1 ]" 1
134 1 20 SER QB 1 21 CYS H 3.141 2.989 3.141 3.007 2.814 3.171 0.175 1 0 "[ . 1 ]" 1
135 1 20 SER QB 1 22 CYS H 4.766 3.181 4.766 3.891 3.144 4.377 0.037 1 0 "[ . 1 ]" 1
136 1 20 SER QB 1 23 GLN H 4.410 3.104 4.410 4.396 4.050 4.493 0.083 3 0 "[ . 1 ]" 1
137 1 20 SER QB 1 23 GLN QB 2.817 2.691 2.817 2.535 1.997 2.808 0.694 4 4 "[ +.* 1 -* ]" 1
138 1 20 SER QB 1 23 GLN QG 999.990 . 3.500 2.380 2.107 2.797 . 0 0 "[ . 1 ]" 1
139 1 21 CYS H 1 21 CYS HA 3.141 2.838 3.141 2.767 2.671 2.896 0.167 1 0 "[ . 1 ]" 1
140 1 21 CYS H 1 21 CYS HB2 2.643 2.577 2.643 2.723 2.546 3.564 0.921 8 1 "[ . + 1 ]" 1
141 1 21 CYS H 1 21 CYS HB3 3.301 2.728 3.301 2.960 2.436 3.640 0.339 6 0 "[ . 1 ]" 1
142 1 21 CYS H 1 22 CYS H 3.114 2.765 3.114 3.264 3.183 3.336 0.222 12 0 "[ . 1 ]" 1
143 1 21 CYS HA 1 22 CYS H 4.168 2.576 4.168 3.193 2.577 3.680 . 0 0 "[ . 1 ]" 1
144 1 22 CYS H 1 23 GLN H 3.469 3.027 3.469 2.791 2.641 2.966 0.386 4 0 "[ . 1 ]" 1
145 1 22 CYS H 1 23 GLN QB 3.605 3.111 3.605 3.276 2.598 3.745 0.513 6 1 "[ .+ 1 ]" 1
146 1 22 CYS H 1 23 GLN QG 999.990 . 3.500 2.820 1.737 3.357 . 0 0 "[ . 1 ]" 1
147 1 22 CYS HA 1 23 GLN H 3.469 3.027 3.469 3.573 3.350 3.662 0.193 5 0 "[ . 1 ]" 1
148 1 23 GLN H 1 23 GLN HA 2.635 2.581 2.635 2.563 2.481 2.639 0.100 4 0 "[ . 1 ]" 1
149 1 23 GLN H 1 23 GLN QG 999.990 . 3.500 1.712 1.586 1.898 . 0 0 "[ . 1 ]" 1
150 1 23 GLN H 1 24 ARG H 6.259 3.195 6.259 4.538 4.369 4.632 . 0 0 "[ . 1 ]" 1
151 1 23 GLN HA 1 23 GLN QB 2.579 2.367 2.579 2.267 2.164 2.316 0.203 4 0 "[ . 1 ]" 1
152 1 23 GLN HA 1 23 GLN QG 999.990 . 3.500 3.123 2.721 3.301 . 0 0 "[ . 1 ]" 1
153 1 23 GLN HA 1 24 ARG H 2.482 2.369 2.482 2.312 2.280 2.336 0.089 12 0 "[ . 1 ]" 1
154 1 24 ARG H 1 24 ARG QG 999.990 3.500 6.000 3.986 3.113 4.531 0.387 6 0 "[ . 1 ]" 1
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