NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
594110 |
2mwk   |
25332 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mwk
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 359
_Distance_constraint_stats_list.Viol_count 431
_Distance_constraint_stats_list.Viol_total 990.293
_Distance_constraint_stats_list.Viol_max 0.837
_Distance_constraint_stats_list.Viol_rms 0.0947
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0276
_Distance_constraint_stats_list.Viol_average_violations_only 0.2298
_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 THR 3.997 0.369 8 0 "[ . 1]"
1 2 GLN 14.253 0.527 9 2 "[ . -+1]"
1 3 SER 5.945 0.545 2 3 "[ + . -*1]"
1 4 HIS 4.834 0.595 7 2 "[ .-+ 1]"
1 5 TYR 8.056 0.595 7 2 "[ .-+ 1]"
1 6 GLY 6.248 0.579 9 3 "[ - . *+1]"
1 7 GLN 9.632 0.837 2 3 "[ + *- 1]"
1 8 CYS 3.523 0.441 9 0 "[ . 1]"
1 9 GLY 9.814 0.488 4 0 "[ . 1]"
1 10 GLY 12.572 0.736 2 8 [*+*-.****1]
1 11 ILE 6.421 0.444 5 0 "[ . 1]"
1 12 GLY 4.430 0.444 5 0 "[ . 1]"
1 13 TYR 8.352 0.579 9 2 "[ . -+1]"
1 14 SER 0.073 0.028 4 0 "[ . 1]"
1 15 GLY 0.129 0.088 2 0 "[ . 1]"
1 16 PRO 1.895 0.213 6 0 "[ . 1]"
1 17 THR 2.630 0.289 9 0 "[ . 1]"
1 18 VAL 3.828 0.369 8 0 "[ . 1]"
1 19 CYS 1.624 0.333 10 0 "[ . 1]"
1 20 ALA 0.852 0.309 2 0 "[ . 1]"
1 21 SER 2.173 0.287 8 0 "[ . 1]"
1 22 GLY 2.173 0.287 8 0 "[ . 1]"
1 23 THR 0.000 0.000 . 0 "[ . 1]"
1 24 THR 0.375 0.141 9 0 "[ . 1]"
1 25 CYS 6.196 0.565 10 1 "[ . +]"
1 26 GLN 2.383 0.379 7 0 "[ . 1]"
1 27 VAL 0.000 0.000 . 0 "[ . 1]"
1 28 LEU 7.419 0.699 7 6 "[**- * +* 1]"
1 29 ASN 7.026 0.699 7 8 "[***** +* -]"
1 30 PRO 2.025 0.390 9 0 "[ . 1]"
1 31 TYR 4.001 0.390 9 0 "[ . 1]"
1 32 TYR 9.371 0.837 2 3 "[ + *. -]"
1 33 SER 8.104 0.736 2 8 [*+*-.****1]
1 34 GLN 10.040 0.514 6 1 "[ .+ 1]"
1 35 CYS 1.922 0.392 7 0 "[ . 1]"
1 36 LEU 7.054 0.565 10 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 2 GLN HE22 1 13 TYR HH 2.300 . 2.500 2.159 1.972 2.306 . 0 0 "[ . 1]" 1
2 1 26 GLN HA 1 27 VAL H 2.800 . 3.100 2.497 2.255 2.682 . 0 0 "[ . 1]" 1
3 1 25 CYS HA 1 26 GLN H 2.800 . 3.100 2.171 2.121 2.215 . 0 0 "[ . 1]" 1
4 1 32 TYR HA 1 33 SER H 2.800 . 3.100 2.171 2.104 2.264 . 0 0 "[ . 1]" 1
5 1 21 SER HA 1 22 GLY H 2.800 . 3.100 3.317 3.205 3.387 0.287 8 0 "[ . 1]" 1
6 1 13 TYR HA 1 14 SER H 2.800 . 3.100 2.205 2.090 2.277 . 0 0 "[ . 1]" 1
7 1 35 CYS HA 1 36 LEU H 2.800 . 3.100 2.197 2.148 2.279 . 0 0 "[ . 1]" 1
8 1 18 VAL HA 1 19 CYS H 2.800 . 3.100 2.343 2.171 3.433 0.333 10 0 "[ . 1]" 1
9 1 20 ALA HA 1 21 SER H 2.800 . 3.100 2.337 2.294 2.386 . 0 0 "[ . 1]" 1
10 1 1 THR HB 1 2 GLN H 2.800 . 3.100 2.228 2.148 2.283 . 0 0 "[ . 1]" 1
11 1 16 PRO HA 1 17 THR H 2.800 . 3.100 2.230 2.178 2.362 . 0 0 "[ . 1]" 1
12 1 9 GLY HA2 1 10 GLY H 2.800 . 3.100 2.443 2.313 2.808 . 0 0 "[ . 1]" 1
13 1 24 THR HA 1 25 CYS H 2.800 . 3.100 2.303 2.242 2.409 . 0 0 "[ . 1]" 1
14 1 4 HIS HA 1 5 TYR H 2.800 . 3.100 2.120 2.071 2.161 . 0 0 "[ . 1]" 1
15 1 23 THR HA 1 24 THR H 2.800 . 3.100 2.379 2.318 2.450 . 0 0 "[ . 1]" 1
16 1 33 SER HA 1 34 GLN H 2.800 . 3.100 2.128 2.039 2.214 . 0 0 "[ . 1]" 1
17 1 29 ASN QB 1 30 PRO HD3 2.800 . 3.100 2.791 2.436 3.061 . 0 0 "[ . 1]" 1
18 1 7 GLN HA 1 8 CYS H 2.800 . 3.100 2.266 2.229 2.301 . 0 0 "[ . 1]" 1
19 1 31 TYR H 1 32 TYR H 2.800 . 3.100 2.084 1.935 2.288 . 0 0 "[ . 1]" 1
20 1 2 GLN HA 1 3 SER H 2.800 . 3.100 2.726 2.311 3.627 0.527 9 2 "[ . -+1]" 1
21 1 3 SER HA 1 4 HIS H 2.800 . 3.100 2.540 2.448 2.770 . 0 0 "[ . 1]" 1
22 1 27 VAL HA 1 28 LEU H 2.800 . 3.100 2.160 2.138 2.179 . 0 0 "[ . 1]" 1
23 1 23 THR HB 1 24 THR H 2.800 . 3.100 2.519 2.388 2.653 . 0 0 "[ . 1]" 1
24 1 17 THR H 1 18 VAL H 2.800 . 3.100 2.656 2.457 2.912 . 0 0 "[ . 1]" 1
25 1 4 HIS HD2 1 5 TYR H 2.800 . 3.100 2.101 1.935 2.389 . 0 0 "[ . 1]" 1
26 1 7 GLN QG 1 9 GLY H 2.800 . 3.100 2.241 1.822 2.916 . 0 0 "[ . 1]" 1
27 1 8 CYS H 1 9 GLY H 2.800 . 3.100 2.110 1.849 2.255 . 0 0 "[ . 1]" 1
28 1 29 ASN QB 1 30 PRO HD2 2.800 . 3.100 2.204 2.067 2.398 . 0 0 "[ . 1]" 1
29 1 11 ILE H 1 31 TYR HA 2.800 . 3.100 2.353 2.045 2.718 . 0 0 "[ . 1]" 1
30 1 5 TYR HD1 1 36 LEU MD1 3.300 . 3.600 2.572 2.215 2.781 . 0 0 "[ . 1]" 1
31 1 28 LEU H 1 33 SER HA 2.800 . 3.100 2.597 2.436 2.680 . 0 0 "[ . 1]" 1
32 1 4 HIS HA 1 35 CYS QB 3.100 . 3.500 2.931 2.729 3.120 . 0 0 "[ . 1]" 1
33 1 10 GLY HA2 1 11 ILE H 2.300 . 2.500 2.441 2.227 2.557 0.057 6 0 "[ . 1]" 1
34 1 9 GLY HA3 1 10 GLY H 2.800 . 3.100 3.154 2.919 3.588 0.488 4 0 "[ . 1]" 1
35 1 29 ASN HA 1 30 PRO HD3 2.800 . 3.100 2.226 2.167 2.281 . 0 0 "[ . 1]" 1
36 1 4 HIS HD2 1 36 LEU HA 2.800 . 3.100 2.148 2.050 2.305 . 0 0 "[ . 1]" 1
37 1 5 TYR H 1 35 CYS HB2 3.100 . 3.500 3.033 2.739 3.266 . 0 0 "[ . 1]" 1
38 1 2 GLN HE21 1 13 TYR QE 2.800 . 3.100 2.317 2.196 2.555 . 0 0 "[ . 1]" 1
39 1 34 GLN HG2 1 35 CYS H 2.800 . 3.100 2.813 2.571 3.492 0.392 7 0 "[ . 1]" 1
40 1 2 GLN HG2 1 13 TYR HH 2.800 . 3.100 2.889 2.650 3.308 0.208 2 0 "[ . 1]" 1
41 1 22 GLY H 1 23 THR H 2.800 . 3.100 2.284 2.019 2.442 . 0 0 "[ . 1]" 1
42 1 5 TYR HE1 1 36 LEU MD1 3.300 . 3.600 2.618 2.166 2.870 . 0 0 "[ . 1]" 1
43 1 32 TYR QE 1 34 GLN HB2 3.100 . 3.500 2.512 2.271 2.999 . 0 0 "[ . 1]" 1
44 1 3 SER HA 1 20 ALA MB 3.300 . 3.600 2.929 2.841 3.033 . 0 0 "[ . 1]" 1
45 1 20 ALA MB 1 21 SER H 3.300 . 3.600 2.811 2.661 2.918 . 0 0 "[ . 1]" 1
46 1 3 SER HB2 1 4 HIS H 3.100 . 3.500 3.128 2.773 3.802 0.302 2 0 "[ . 1]" 1
47 1 2 GLN HG3 1 3 SER H 3.100 . 3.500 2.366 2.061 2.946 . 0 0 "[ . 1]" 1
48 1 11 ILE HB 1 31 TYR HD2 3.100 . 3.500 2.324 2.232 2.386 . 0 0 "[ . 1]" 1
49 1 28 LEU HG 1 29 ASN H 3.100 . 3.500 3.878 3.392 4.199 0.699 7 6 "[**- * +* 1]" 1
50 1 7 GLN HE22 1 13 TYR HB3 4.200 . 5.000 4.587 3.344 4.975 . 0 0 "[ . 1]" 1
51 1 7 GLN HE22 1 13 TYR HB2 3.100 . 3.500 3.024 1.874 3.314 . 0 0 "[ . 1]" 1
52 1 9 GLY HA2 1 33 SER QB 3.100 . 3.500 3.729 3.670 3.786 0.286 9 0 "[ . 1]" 1
53 1 8 CYS HB2 1 17 THR HA 3.100 . 3.500 3.327 2.528 3.718 0.218 5 0 "[ . 1]" 1
54 1 19 CYS HB3 1 35 CYS QB 3.100 . 3.500 2.761 2.578 2.962 . 0 0 "[ . 1]" 1
55 1 24 THR H 1 36 LEU H 3.100 . 3.500 2.317 2.154 2.414 . 0 0 "[ . 1]" 1
56 1 27 VAL HA 1 29 ASN H 4.200 . 5.000 3.445 3.248 3.725 . 0 0 "[ . 1]" 1
57 1 18 VAL MG1 1 19 CYS H 4.000 . 4.400 2.743 2.421 3.775 . 0 0 "[ . 1]" 1
58 1 2 GLN HB3 1 19 CYS HA 3.100 . 3.500 3.526 3.057 3.749 0.249 6 0 "[ . 1]" 1
59 1 14 SER H 1 15 GLY H 3.100 . 3.500 2.601 1.939 3.333 . 0 0 "[ . 1]" 1
60 1 28 LEU HG 1 32 TYR QD 3.100 . 3.500 2.526 2.347 2.737 . 0 0 "[ . 1]" 1
61 1 6 GLY H 1 35 CYS QB 3.100 . 3.500 2.552 2.273 2.748 . 0 0 "[ . 1]" 1
62 1 27 VAL HA 1 33 SER HA 3.100 . 3.500 2.285 2.124 2.474 . 0 0 "[ . 1]" 1
63 1 7 GLN HA 1 9 GLY H 3.100 . 3.500 3.459 3.296 3.683 0.183 4 0 "[ . 1]" 1
64 1 12 GLY H 1 13 TYR H 3.100 . 3.500 2.844 2.235 3.689 0.189 5 0 "[ . 1]" 1
65 1 1 THR HB 1 20 ALA MB 4.000 . 4.400 3.164 3.105 3.253 . 0 0 "[ . 1]" 1
66 1 11 ILE MG 1 12 GLY H 3.600 . 4.000 3.143 2.915 3.288 . 0 0 "[ . 1]" 1
67 1 7 GLN QB 1 9 GLY H 3.500 . 3.900 4.084 4.037 4.143 0.243 10 0 "[ . 1]" 1
68 1 9 GLY H 1 33 SER QB 3.100 . 3.500 2.335 2.195 2.421 . 0 0 "[ . 1]" 1
69 1 25 CYS HA 1 36 LEU H 3.100 . 3.500 3.900 3.758 4.065 0.565 10 1 "[ . +]" 1
70 1 28 LEU MD2 1 32 TYR QD 3.100 . 3.500 2.328 2.164 2.899 . 0 0 "[ . 1]" 1
71 1 27 VAL MG1 1 29 ASN H 4.000 . 4.400 2.219 1.968 2.551 . 0 0 "[ . 1]" 1
72 1 26 GLN H 1 34 GLN H 3.500 . 3.900 3.370 3.291 3.533 . 0 0 "[ . 1]" 1
73 1 11 ILE HB 1 31 TYR HE2 3.500 . 3.900 3.984 3.904 4.040 0.140 9 0 "[ . 1]" 1
74 1 4 HIS HD2 1 23 THR MG 4.000 . 4.400 2.855 2.354 3.257 . 0 0 "[ . 1]" 1
75 1 11 ILE MG 1 31 TYR HE2 4.000 . 4.400 2.291 2.192 2.445 . 0 0 "[ . 1]" 1
76 1 33 SER QB 1 34 GLN H 3.500 . 3.900 3.185 3.021 3.255 . 0 0 "[ . 1]" 1
77 1 2 GLN HG3 1 13 TYR HH 3.500 . 3.900 3.645 3.369 3.840 . 0 0 "[ . 1]" 1
78 1 29 ASN H 1 32 TYR H 3.500 . 3.900 3.473 3.270 3.676 . 0 0 "[ . 1]" 1
79 1 7 GLN HE21 1 13 TYR HB3 4.200 . 5.000 4.012 3.632 4.646 . 0 0 "[ . 1]" 1
80 1 7 GLN HE21 1 13 TYR HB2 2.800 . 3.100 2.888 2.157 3.249 0.149 4 0 "[ . 1]" 1
81 1 3 SER HB3 1 4 HIS H 3.500 . 3.900 2.901 2.711 3.339 . 0 0 "[ . 1]" 1
82 1 2 GLN HE22 1 15 GLY HA3 3.500 . 3.900 2.970 2.812 3.206 . 0 0 "[ . 1]" 1
83 1 4 HIS HD2 1 36 LEU MD1 4.000 . 4.400 2.883 2.519 3.104 . 0 0 "[ . 1]" 1
84 1 5 TYR HA 1 34 GLN HE21 3.100 . 3.500 2.697 2.225 2.995 . 0 0 "[ . 1]" 1
85 1 1 THR MG 1 20 ALA HA 4.000 . 4.400 2.069 2.011 2.163 . 0 0 "[ . 1]" 1
86 1 26 GLN H 1 35 CYS HA 3.500 . 3.900 3.503 3.339 3.625 . 0 0 "[ . 1]" 1
87 1 22 GLY HA2 1 23 THR H 3.500 . 3.900 3.327 3.289 3.388 . 0 0 "[ . 1]" 1
88 1 4 HIS HA 1 23 THR MG 4.000 . 4.400 1.996 1.964 2.037 . 0 0 "[ . 1]" 1
89 1 23 THR HB 1 35 CYS QB 3.500 . 3.900 2.441 2.309 2.650 . 0 0 "[ . 1]" 1
90 1 2 GLN HE22 1 16 PRO QG 3.500 . 3.900 2.886 2.612 3.278 . 0 0 "[ . 1]" 1
91 1 7 GLN QG 1 8 CYS H 3.500 . 3.900 2.787 2.308 3.039 . 0 0 "[ . 1]" 1
92 1 12 GLY HA2 1 13 TYR H 3.500 . 3.900 2.768 2.372 2.994 . 0 0 "[ . 1]" 1
93 1 28 LEU MD2 1 32 TYR QE 3.100 . 3.500 2.042 1.975 2.091 . 0 0 "[ . 1]" 1
94 1 2 GLN H 1 19 CYS HA 3.100 . 3.500 2.569 2.401 2.828 . 0 0 "[ . 1]" 1
95 1 5 TYR H 1 6 GLY H 3.500 . 3.900 2.566 2.461 2.657 . 0 0 "[ . 1]" 1
96 1 2 GLN HG2 1 3 SER H 3.500 . 3.900 3.641 3.242 3.845 . 0 0 "[ . 1]" 1
97 1 23 THR HB 1 36 LEU H 3.500 . 3.900 2.901 2.812 2.965 . 0 0 "[ . 1]" 1
98 1 4 HIS HD2 1 5 TYR HA 3.500 . 3.900 3.503 3.215 3.847 . 0 0 "[ . 1]" 1
99 1 34 GLN HG3 1 35 CYS H 3.500 . 3.900 2.424 2.292 2.599 . 0 0 "[ . 1]" 1
100 1 7 GLN HE21 1 32 TYR HA 2.800 . 3.100 2.615 2.194 3.937 0.837 2 1 "[ + . 1]" 1
101 1 5 TYR HB2 1 34 GLN HE21 3.500 . 3.900 4.045 3.788 4.175 0.275 3 0 "[ . 1]" 1
102 1 27 VAL MG1 1 28 LEU H 3.600 . 4.000 2.771 2.642 2.946 . 0 0 "[ . 1]" 1
103 1 7 GLN QB 1 32 TYR QE 2.800 . 3.100 2.197 2.029 3.054 . 0 0 "[ . 1]" 1
104 1 7 GLN HE21 1 9 GLY H 4.200 . 5.000 4.066 3.503 5.460 0.460 4 0 "[ . 1]" 1
105 1 21 SER HA 1 23 THR H 3.500 . 3.900 3.665 3.507 3.807 . 0 0 "[ . 1]" 1
106 1 1 THR MG 1 2 GLN H 4.000 . 4.400 3.272 3.204 3.340 . 0 0 "[ . 1]" 1
107 1 4 HIS H 1 20 ALA MB 4.000 . 4.400 3.851 3.653 3.997 . 0 0 "[ . 1]" 1
108 1 2 GLN HE22 1 8 CYS HA 3.500 . 3.900 4.190 3.911 4.341 0.441 9 0 "[ . 1]" 1
109 1 24 THR MG 1 25 CYS H 4.000 . 4.400 2.909 2.193 3.673 . 0 0 "[ . 1]" 1
110 1 8 CYS HA 1 9 GLY H 3.500 . 3.900 3.418 3.366 3.466 . 0 0 "[ . 1]" 1
111 1 26 GLN HE22 1 36 LEU HB2 3.100 . 3.500 2.901 2.542 3.367 . 0 0 "[ . 1]" 1
112 1 10 GLY H 1 33 SER QB 3.500 . 3.900 4.395 3.687 4.636 0.736 2 8 [*+*-.****1] 1
113 1 26 GLN HB3 1 27 VAL H 3.500 . 3.900 2.384 2.054 2.790 . 0 0 "[ . 1]" 1
114 1 11 ILE MD 1 31 TYR HE2 4.000 . 4.400 3.041 2.964 3.082 . 0 0 "[ . 1]" 1
115 1 35 CYS HB3 1 36 LEU H 3.500 . 3.900 3.670 3.484 3.842 . 0 0 "[ . 1]" 1
116 1 27 VAL MG2 1 28 LEU H 4.000 . 4.400 3.868 3.761 3.992 . 0 0 "[ . 1]" 1
117 1 21 SER QB 1 22 GLY H 3.500 . 3.900 3.385 3.236 3.629 . 0 0 "[ . 1]" 1
118 1 7 GLN HE22 1 32 TYR HA 3.100 . 3.500 2.707 2.298 3.999 0.499 5 0 "[ . 1]" 1
119 1 4 HIS HB2 1 23 THR MG 4.000 . 4.400 2.368 2.173 2.573 . 0 0 "[ . 1]" 1
120 1 26 GLN HA 1 27 VAL MG2 4.000 . 4.400 3.514 3.403 3.661 . 0 0 "[ . 1]" 1
121 1 29 ASN HD22 1 32 TYR HB3 3.500 . 3.900 2.327 2.150 2.502 . 0 0 "[ . 1]" 1
122 1 11 ILE HG12 1 12 GLY H 4.200 . 5.000 4.782 4.680 4.838 . 0 0 "[ . 1]" 1
123 1 5 TYR HD1 1 34 GLN HE21 3.100 . 3.500 3.659 3.013 3.836 0.336 1 0 "[ . 1]" 1
124 1 5 TYR HA 1 36 LEU MD1 4.000 . 4.400 2.997 2.805 3.092 . 0 0 "[ . 1]" 1
125 1 11 ILE MG 1 31 TYR HD2 4.000 . 4.400 2.411 2.147 2.564 . 0 0 "[ . 1]" 1
126 1 28 LEU HA 1 29 ASN H 3.500 . 3.900 3.533 3.443 3.619 . 0 0 "[ . 1]" 1
127 1 22 GLY HA3 1 23 THR H 3.500 . 3.900 3.357 3.284 3.439 . 0 0 "[ . 1]" 1
128 1 16 PRO HA 1 18 VAL H 3.500 . 3.900 3.893 3.771 4.022 0.122 4 0 "[ . 1]" 1
129 1 5 TYR HA 1 35 CYS QB 4.200 . 5.000 4.048 3.811 4.224 . 0 0 "[ . 1]" 1
130 1 23 THR MG 1 24 THR H 4.000 . 4.400 3.871 3.759 3.980 . 0 0 "[ . 1]" 1
131 1 16 PRO HB3 1 17 THR H 3.500 . 3.900 3.437 3.119 3.564 . 0 0 "[ . 1]" 1
132 1 29 ASN HD22 1 32 TYR HB2 3.500 . 3.900 3.261 2.325 3.903 0.003 1 0 "[ . 1]" 1
133 1 7 GLN QG 1 32 TYR QE 3.500 . 3.900 3.271 2.283 3.693 . 0 0 "[ . 1]" 1
134 1 11 ILE MG 1 12 GLY HA3 4.000 . 4.400 3.440 3.351 3.545 . 0 0 "[ . 1]" 1
135 1 2 GLN HE21 1 13 TYR HH 3.500 . 3.900 2.237 2.060 2.480 . 0 0 "[ . 1]" 1
136 1 7 GLN QG 1 32 TYR QD 3.500 . 3.900 3.095 2.082 3.634 . 0 0 "[ . 1]" 1
137 1 28 LEU MD1 1 32 TYR QD 4.000 . 4.400 4.070 3.925 4.204 . 0 0 "[ . 1]" 1
138 1 31 TYR HA 1 32 TYR H 3.500 . 3.900 3.219 3.166 3.280 . 0 0 "[ . 1]" 1
139 1 4 HIS HE1 1 5 TYR HE2 3.100 . 3.500 3.934 3.744 4.095 0.595 7 2 "[ .-+ 1]" 1
140 1 28 LEU H 1 34 GLN H 3.500 . 3.900 3.183 3.030 3.361 . 0 0 "[ . 1]" 1
141 1 2 GLN HE22 1 16 PRO HB3 3.500 . 3.900 3.806 3.699 3.935 0.035 8 0 "[ . 1]" 1
142 1 13 TYR QB 1 14 SER H 3.500 . 3.900 3.627 3.509 3.713 . 0 0 "[ . 1]" 1
143 1 7 GLN HA 1 32 TYR QE 3.500 . 3.900 3.079 2.072 3.757 . 0 0 "[ . 1]" 1
144 1 13 TYR QD 1 14 SER H 3.500 . 3.900 3.127 2.739 3.398 . 0 0 "[ . 1]" 1
145 1 30 PRO HD2 1 31 TYR HD1 3.500 . 3.900 2.795 2.322 3.597 . 0 0 "[ . 1]" 1
146 1 25 CYS HA 1 34 GLN H 4.200 . 5.000 4.967 4.861 5.156 0.156 2 0 "[ . 1]" 1
147 1 28 LEU HG 1 32 TYR QE 3.500 . 3.900 3.921 3.577 4.093 0.193 8 0 "[ . 1]" 1
148 1 34 GLN HB2 1 35 CYS H 3.500 . 3.900 3.832 3.122 4.032 0.132 4 0 "[ . 1]" 1
149 1 32 TYR QD 1 34 GLN HB2 3.500 . 3.900 3.668 3.206 3.960 0.060 7 0 "[ . 1]" 1
150 1 7 GLN HA 1 35 CYS H 3.500 . 3.900 3.738 3.571 3.864 . 0 0 "[ . 1]" 1
151 1 1 THR HB 1 18 VAL MG1 4.200 . 5.000 4.121 4.064 4.178 . 0 0 "[ . 1]" 1
152 1 11 ILE MD 1 31 TYR HD2 4.000 . 4.400 3.820 3.741 3.852 . 0 0 "[ . 1]" 1
153 1 28 LEU HG 1 29 ASN HD21 3.500 . 3.900 3.068 2.963 3.130 . 0 0 "[ . 1]" 1
154 1 16 PRO HB2 1 17 THR H 3.500 . 3.900 4.002 3.782 4.113 0.213 6 0 "[ . 1]" 1
155 1 7 GLN QB 1 8 CYS H 4.200 . 5.000 3.869 3.514 4.002 . 0 0 "[ . 1]" 1
156 1 27 VAL HA 1 34 GLN H 3.500 . 3.900 3.264 3.074 3.556 . 0 0 "[ . 1]" 1
157 1 28 LEU MD1 1 32 TYR QE 4.200 . 5.000 4.596 4.483 4.695 . 0 0 "[ . 1]" 1
158 1 27 VAL MG1 1 29 ASN HA 4.000 . 4.400 3.263 3.157 3.383 . 0 0 "[ . 1]" 1
159 1 17 THR H 1 18 VAL MG2 4.000 . 4.400 3.192 2.910 3.561 . 0 0 "[ . 1]" 1
160 1 2 GLN HE22 1 16 PRO HD3 3.500 . 3.900 3.497 3.342 3.770 . 0 0 "[ . 1]" 1
161 1 17 THR HA 1 18 VAL H 3.500 . 3.900 3.027 2.983 3.081 . 0 0 "[ . 1]" 1
162 1 17 THR MG 1 18 VAL H 4.000 . 4.400 3.475 3.303 3.576 . 0 0 "[ . 1]" 1
163 1 1 THR HB 1 18 VAL H 4.200 . 5.000 5.315 5.172 5.369 0.369 8 0 "[ . 1]" 1
164 1 2 GLN HB3 1 3 SER H 3.500 . 3.900 2.774 1.814 3.257 . 0 0 "[ . 1]" 1
165 1 29 ASN QB 1 31 TYR H 3.500 . 3.900 2.875 2.302 3.679 . 0 0 "[ . 1]" 1
166 1 26 GLN HE21 1 36 LEU HB2 3.100 . 3.500 2.608 2.021 3.408 . 0 0 "[ . 1]" 1
167 1 32 TYR QD 1 33 SER H 3.500 . 3.900 3.669 2.611 3.988 0.088 6 0 "[ . 1]" 1
168 1 27 VAL MG1 1 28 LEU HA 4.000 . 4.400 3.647 3.569 3.711 . 0 0 "[ . 1]" 1
169 1 27 VAL MG2 1 29 ASN H 4.700 . 5.500 4.192 4.021 4.422 . 0 0 "[ . 1]" 1
170 1 24 THR H 1 35 CYS HA 3.500 . 3.900 3.901 3.762 4.041 0.141 9 0 "[ . 1]" 1
171 1 5 TYR HB3 1 34 GLN HE21 3.100 . 3.500 2.598 2.273 2.820 . 0 0 "[ . 1]" 1
172 1 2 GLN HE22 1 16 PRO HB2 3.500 . 3.900 2.315 2.167 2.475 . 0 0 "[ . 1]" 1
173 1 9 GLY H 1 10 GLY H 3.500 . 3.900 3.941 2.230 4.349 0.449 6 0 "[ . 1]" 1
174 1 28 LEU HG 1 29 ASN HD22 3.500 . 3.900 2.899 2.024 4.101 0.201 9 0 "[ . 1]" 1
175 1 25 CYS HB2 1 26 GLN H 4.200 . 5.000 4.440 4.357 4.532 . 0 0 "[ . 1]" 1
176 1 2 GLN HB2 1 3 SER H 3.500 . 3.900 3.934 3.399 4.218 0.318 10 0 "[ . 1]" 1
177 1 25 CYS HB3 1 26 GLN H 3.500 . 3.900 3.847 3.524 4.279 0.379 7 0 "[ . 1]" 1
178 1 23 THR H 1 24 THR H 4.200 . 5.000 4.405 4.386 4.428 . 0 0 "[ . 1]" 1
179 1 30 PRO HG3 1 31 TYR HD1 3.500 . 3.900 4.076 3.876 4.290 0.390 9 0 "[ . 1]" 1
180 1 5 TYR H 1 23 THR MG 4.000 . 4.400 3.574 3.506 3.658 . 0 0 "[ . 1]" 1
181 1 2 GLN HB2 1 13 TYR HH 3.500 . 3.900 4.176 4.017 4.375 0.475 2 0 "[ . 1]" 1
182 1 2 GLN HE22 1 17 THR HA 4.200 . 5.000 4.986 4.528 5.289 0.289 9 0 "[ . 1]" 1
183 1 4 HIS HE1 1 23 THR MG 4.700 . 5.500 4.227 4.128 4.415 . 0 0 "[ . 1]" 1
184 1 24 THR H 1 25 CYS H 4.200 . 5.000 4.577 4.537 4.627 . 0 0 "[ . 1]" 1
185 1 3 SER H 1 6 GLY HA3 3.500 . 3.900 3.437 2.954 4.086 0.186 8 0 "[ . 1]" 1
186 1 2 GLN HB3 1 13 TYR HH 4.200 . 5.000 4.963 4.762 5.288 0.288 2 0 "[ . 1]" 1
187 1 4 HIS H 1 23 THR MG 4.700 . 5.500 3.109 2.735 3.774 . 0 0 "[ . 1]" 1
188 1 5 TYR HE1 1 36 LEU HA 4.200 . 5.000 4.436 3.918 4.692 . 0 0 "[ . 1]" 1
189 1 30 PRO HB3 1 31 TYR HD1 4.200 . 5.000 4.345 4.167 4.639 . 0 0 "[ . 1]" 1
190 1 24 THR H 1 35 CYS QB 4.200 . 5.000 4.241 4.089 4.369 . 0 0 "[ . 1]" 1
191 1 5 TYR H 1 35 CYS H 4.200 . 5.000 3.463 3.160 3.638 . 0 0 "[ . 1]" 1
192 1 4 HIS HB2 1 5 TYR H 4.200 . 5.000 4.401 4.363 4.484 . 0 0 "[ . 1]" 1
193 1 29 ASN HD21 1 32 TYR HB2 4.200 . 5.000 4.129 3.715 4.339 . 0 0 "[ . 1]" 1
194 1 6 GLY HA3 1 13 TYR HH 4.200 . 5.000 5.410 5.103 5.579 0.579 9 2 "[ . -+1]" 1
195 1 30 PRO HD3 1 31 TYR HD1 4.200 . 5.000 4.323 4.024 4.768 . 0 0 "[ . 1]" 1
196 1 11 ILE H 1 31 TYR HD2 4.200 . 5.000 4.207 4.102 4.331 . 0 0 "[ . 1]" 1
197 1 5 TYR H 1 36 LEU HA 4.200 . 5.000 3.412 3.251 3.642 . 0 0 "[ . 1]" 1
198 1 24 THR HB 1 26 GLN HE21 4.200 . 5.000 2.993 1.886 4.491 . 0 0 "[ . 1]" 1
199 1 28 LEU QB 1 32 TYR QD 4.200 . 5.000 2.534 2.058 3.546 . 0 0 "[ . 1]" 1
200 1 24 THR MG 1 26 GLN HE21 4.700 . 5.500 3.083 1.781 4.215 0.019 2 0 "[ . 1]" 1
201 1 29 ASN HD21 1 32 TYR HB3 4.200 . 5.000 2.970 2.710 3.370 . 0 0 "[ . 1]" 1
202 1 26 GLN H 1 33 SER HA 4.200 . 5.000 4.612 4.499 4.810 . 0 0 "[ . 1]" 1
203 1 4 HIS H 1 5 TYR H 4.200 . 5.000 4.430 4.027 4.591 . 0 0 "[ . 1]" 1
204 1 15 GLY HA2 1 16 PRO HD2 2.800 . 3.100 2.979 2.857 3.188 0.088 2 0 "[ . 1]" 1
205 1 4 HIS HA 1 6 GLY H 3.500 . 3.900 3.333 3.250 3.417 . 0 0 "[ . 1]" 1
206 1 3 SER HB2 1 6 GLY H 3.500 . 3.900 4.032 3.697 4.445 0.545 2 1 "[ + . 1]" 1
207 1 29 ASN HD22 1 32 TYR H 3.500 . 3.900 4.129 3.787 4.456 0.556 4 2 "[ +. -]" 1
208 1 32 TYR QD 1 34 GLN HE21 4.200 . 5.000 5.022 4.924 5.215 0.215 8 0 "[ . 1]" 1
209 1 5 TYR H 1 36 LEU MD1 3.500 . 3.900 3.239 2.951 3.384 . 0 0 "[ . 1]" 1
210 1 30 PRO HA 1 32 TYR H 3.500 . 3.900 3.912 3.795 3.981 0.081 5 0 "[ . 1]" 1
211 1 35 CYS H 1 36 LEU H 4.200 . 5.000 4.457 4.368 4.524 . 0 0 "[ . 1]" 1
212 1 4 HIS HD2 1 36 LEU H 4.200 . 5.000 4.559 4.381 4.677 . 0 0 "[ . 1]" 1
213 1 11 ILE HA 1 31 TYR HD2 4.200 . 5.000 5.138 5.009 5.213 0.213 1 0 "[ . 1]" 1
214 1 3 SER H 1 4 HIS H 4.200 . 5.000 4.511 4.232 4.641 . 0 0 "[ . 1]" 1
215 1 11 ILE H 1 31 TYR HB3 4.200 . 5.000 3.687 3.435 3.923 . 0 0 "[ . 1]" 1
216 1 32 TYR QE 1 33 SER H 4.200 . 5.000 4.890 4.319 5.227 0.227 4 0 "[ . 1]" 1
217 1 3 SER HB2 1 6 GLY HA3 3.500 . 3.900 3.796 3.478 4.013 0.113 5 0 "[ . 1]" 1
218 1 26 GLN H 1 33 SER QB 3.500 . 3.900 3.713 3.467 3.812 . 0 0 "[ . 1]" 1
219 1 10 GLY HA2 1 32 TYR H 3.100 . 3.500 3.791 3.464 3.938 0.438 7 0 "[ . 1]" 1
220 1 23 THR MG 1 36 LEU H 4.200 . 5.000 4.307 4.180 4.419 . 0 0 "[ . 1]" 1
221 1 29 ASN QB 1 31 TYR HD1 4.200 . 5.000 4.014 3.416 4.474 . 0 0 "[ . 1]" 1
222 1 19 CYS HA 1 20 ALA H 2.300 . 2.500 2.219 2.175 2.342 . 0 0 "[ . 1]" 1
223 1 19 CYS HB3 1 20 ALA H 2.800 . 3.100 2.944 2.733 3.080 . 0 0 "[ . 1]" 1
224 1 1 THR HA 1 20 ALA H 4.200 . 5.000 5.074 4.919 5.309 0.309 2 0 "[ . 1]" 1
225 1 1 THR HB 1 20 ALA H 4.200 . 5.000 2.814 2.611 3.017 . 0 0 "[ . 1]" 1
226 1 11 ILE HA 1 12 GLY H 2.800 . 3.100 3.507 3.478 3.544 0.444 5 0 "[ . 1]" 1
227 1 10 GLY HA3 1 11 ILE H 2.800 . 3.100 2.767 2.678 3.071 . 0 0 "[ . 1]" 1
228 1 1 THR HA 1 2 GLN H 3.500 . 3.900 2.715 2.656 2.786 . 0 0 "[ . 1]" 1
229 1 27 VAL HA 1 33 SER QB 3.100 . 3.500 3.304 3.166 3.396 . 0 0 "[ . 1]" 1
230 1 1 THR MG 1 19 CYS HB3 4.700 . 5.500 4.863 4.792 4.943 . 0 0 "[ . 1]" 1
231 1 4 HIS HB3 1 23 THR MG 4.000 . 4.400 3.582 3.445 3.724 . 0 0 "[ . 1]" 1
232 1 28 LEU HA 1 28 LEU MD1 3.100 . 3.500 2.262 2.209 2.340 . 0 0 "[ . 1]" 1
233 1 29 ASN QB 1 29 ASN HD22 3.500 . 3.900 3.418 3.281 3.520 . 0 0 "[ . 1]" 1
234 1 3 SER H 1 3 SER HB2 3.500 . 3.900 3.256 3.034 3.647 . 0 0 "[ . 1]" 1
235 1 17 THR H 1 17 THR MG 4.000 . 4.400 1.940 1.801 2.095 . 0 0 "[ . 1]" 1
236 1 4 HIS HB3 1 4 HIS HD2 3.500 . 3.900 3.796 3.724 3.895 . 0 0 "[ . 1]" 1
237 1 19 CYS H 1 19 CYS HB3 3.500 . 3.900 3.612 3.531 4.134 0.234 10 0 "[ . 1]" 1
238 1 26 GLN H 1 26 GLN HB3 3.500 . 3.900 3.946 3.924 3.993 0.093 10 0 "[ . 1]" 1
239 1 28 LEU H 1 28 LEU HG 3.500 . 3.900 4.107 3.998 4.269 0.369 1 0 "[ . 1]" 1
240 1 23 THR H 1 23 THR MG 4.000 . 4.400 3.029 2.953 3.143 . 0 0 "[ . 1]" 1
241 1 32 TYR H 1 32 TYR HB2 3.500 . 3.900 3.623 3.374 3.815 . 0 0 "[ . 1]" 1
242 1 27 VAL H 1 27 VAL MG2 3.500 . 3.900 2.819 2.556 2.995 . 0 0 "[ . 1]" 1
243 1 11 ILE H 1 11 ILE HG12 3.500 . 3.900 2.829 2.665 2.909 . 0 0 "[ . 1]" 1
244 1 26 GLN HE21 1 26 GLN HG3 3.500 . 3.900 2.428 2.238 2.756 . 0 0 "[ . 1]" 1
245 1 14 SER H 1 14 SER HB3 3.500 . 3.900 3.720 2.994 3.928 0.028 4 0 "[ . 1]" 1
246 1 8 CYS H 1 8 CYS HB2 3.500 . 3.900 3.600 3.398 3.800 . 0 0 "[ . 1]" 1
247 1 31 TYR H 1 31 TYR HB3 3.500 . 3.900 3.768 3.709 3.843 . 0 0 "[ . 1]" 1
248 1 14 SER H 1 14 SER HB2 3.500 . 3.900 3.123 2.527 3.856 . 0 0 "[ . 1]" 1
249 1 4 HIS HB2 1 4 HIS HD2 3.500 . 3.900 3.809 3.677 3.917 0.017 3 0 "[ . 1]" 1
250 1 24 THR H 1 24 THR HB 3.500 . 3.900 3.000 2.420 3.808 . 0 0 "[ . 1]" 1
251 1 34 GLN HE21 1 34 GLN HG2 3.500 . 3.900 3.455 3.270 3.699 . 0 0 "[ . 1]" 1
252 1 7 GLN HE22 1 7 GLN QG 3.500 . 3.900 3.275 3.201 3.526 . 0 0 "[ . 1]" 1
253 1 26 GLN H 1 26 GLN HG3 3.500 . 3.900 2.991 2.909 3.183 . 0 0 "[ . 1]" 1
254 1 36 LEU H 1 36 LEU HG 3.500 . 3.900 4.205 4.147 4.273 0.373 2 0 "[ . 1]" 1
255 1 24 THR H 1 24 THR MG 4.000 . 4.400 3.396 2.530 3.860 . 0 0 "[ . 1]" 1
256 1 11 ILE HA 1 11 ILE MD 3.500 . 3.900 2.535 2.486 2.595 . 0 0 "[ . 1]" 1
257 1 2 GLN HE22 1 2 GLN HG3 3.500 . 3.900 4.139 4.115 4.152 0.252 7 0 "[ . 1]" 1
258 1 29 ASN H 1 29 ASN QB 3.500 . 3.900 3.387 3.138 3.562 . 0 0 "[ . 1]" 1
259 1 28 LEU HA 1 28 LEU MD2 4.000 . 4.400 3.934 3.889 3.983 . 0 0 "[ . 1]" 1
260 1 11 ILE H 1 11 ILE MD 4.200 . 5.000 4.168 4.077 4.223 . 0 0 "[ . 1]" 1
261 1 7 GLN HA 1 7 GLN HE21 4.200 . 5.000 4.548 4.444 5.059 0.059 5 0 "[ . 1]" 1
262 1 5 TYR HB3 1 5 TYR QE 4.200 . 5.000 4.491 4.479 4.518 . 0 0 "[ . 1]" 1
263 1 34 GLN H 1 34 GLN HG2 3.500 . 3.900 4.219 3.592 4.414 0.514 6 1 "[ .+ 1]" 1
264 1 8 CYS H 1 8 CYS HB3 3.500 . 3.900 2.663 2.293 3.165 . 0 0 "[ . 1]" 1
265 1 11 ILE H 1 11 ILE MG 4.000 . 4.400 3.629 3.598 3.673 . 0 0 "[ . 1]" 1
266 1 5 TYR HB2 1 5 TYR QE 4.200 . 5.000 4.408 4.383 4.425 . 0 0 "[ . 1]" 1
267 1 26 GLN H 1 26 GLN HG2 3.500 . 3.900 3.968 3.876 4.061 0.161 7 0 "[ . 1]" 1
268 1 26 GLN HE21 1 26 GLN HG2 3.500 . 3.900 2.907 2.429 3.624 . 0 0 "[ . 1]" 1
269 1 34 GLN H 1 34 GLN HB3 3.500 . 3.900 2.387 2.333 2.449 . 0 0 "[ . 1]" 1
270 1 32 TYR HB3 1 32 TYR QE 4.200 . 5.000 4.475 4.394 4.533 . 0 0 "[ . 1]" 1
271 1 2 GLN H 1 2 GLN HG2 4.200 . 5.000 4.829 4.683 4.925 . 0 0 "[ . 1]" 1
272 1 36 LEU H 1 36 LEU MD2 4.200 . 5.000 2.305 2.258 2.351 . 0 0 "[ . 1]" 1
273 1 32 TYR HA 1 32 TYR QE 4.200 . 5.000 4.647 4.528 4.845 . 0 0 "[ . 1]" 1
274 1 5 TYR HA 1 5 TYR QE 4.200 . 5.000 4.643 4.513 4.727 . 0 0 "[ . 1]" 1
275 1 26 GLN HE22 1 26 GLN HG3 3.500 . 3.900 3.557 3.492 3.654 . 0 0 "[ . 1]" 1
276 1 17 THR H 1 17 THR HB 3.500 . 3.900 2.916 2.631 3.238 . 0 0 "[ . 1]" 1
277 1 5 TYR H 1 5 TYR HB2 3.500 . 3.900 3.844 3.803 3.911 0.011 2 0 "[ . 1]" 1
278 1 7 GLN HA 1 7 GLN HE22 4.200 . 5.000 5.460 5.390 5.739 0.739 4 2 "[ +- 1]" 1
279 1 36 LEU H 1 36 LEU MD1 4.200 . 5.000 3.520 3.394 3.658 . 0 0 "[ . 1]" 1
280 1 2 GLN H 1 2 GLN HG3 4.200 . 5.000 4.582 4.507 4.629 . 0 0 "[ . 1]" 1
281 1 31 TYR HA 1 31 TYR QE 4.200 . 5.000 4.592 4.406 4.699 . 0 0 "[ . 1]" 1
282 1 29 ASN HA 1 29 ASN HD21 4.200 . 5.000 4.093 3.620 4.773 . 0 0 "[ . 1]" 1
283 1 34 GLN HE21 1 34 GLN HG3 3.500 . 3.900 2.329 2.201 2.704 . 0 0 "[ . 1]" 1
284 1 31 TYR H 1 31 TYR QD 4.200 . 5.000 2.756 2.434 3.035 . 0 0 "[ . 1]" 1
285 1 27 VAL H 1 27 VAL HA 2.800 . 3.200 2.937 2.894 2.960 . 0 0 "[ . 1]" 1
286 1 12 GLY H 1 12 GLY HA2 2.800 . 3.200 2.969 2.957 2.985 . 0 0 "[ . 1]" 1
287 1 27 VAL H 1 27 VAL HB 2.800 . 3.200 2.340 2.282 2.405 . 0 0 "[ . 1]" 1
288 1 13 TYR H 1 13 TYR QB 2.800 . 3.200 2.497 2.355 2.720 . 0 0 "[ . 1]" 1
289 1 6 GLY H 1 6 GLY HA2 2.800 . 3.200 2.932 2.914 2.971 . 0 0 "[ . 1]" 1
290 1 5 TYR H 1 5 TYR HA 2.800 . 3.200 2.130 2.087 2.188 . 0 0 "[ . 1]" 1
291 1 22 GLY H 1 22 GLY HA2 2.800 . 3.200 2.961 2.940 2.965 . 0 0 "[ . 1]" 1
292 1 6 GLY H 1 6 GLY HA3 2.800 . 3.200 2.292 2.264 2.348 . 0 0 "[ . 1]" 1
293 1 14 SER H 1 14 SER HA 2.800 . 3.200 2.961 2.944 2.987 . 0 0 "[ . 1]" 1
294 1 21 SER H 1 21 SER HA 2.800 . 3.200 2.785 2.738 2.833 . 0 0 "[ . 1]" 1
295 1 7 GLN H 1 7 GLN HA 2.800 . 3.200 2.921 2.884 2.947 . 0 0 "[ . 1]" 1
296 1 22 GLY H 1 22 GLY HA3 2.800 . 3.200 2.379 2.349 2.485 . 0 0 "[ . 1]" 1
297 1 9 GLY H 1 9 GLY HA2 2.800 . 3.200 2.902 2.875 2.930 . 0 0 "[ . 1]" 1
298 1 25 CYS H 1 25 CYS HA 2.800 . 3.200 2.884 2.868 2.925 . 0 0 "[ . 1]" 1
299 1 13 TYR H 1 13 TYR HA 2.800 . 3.200 2.935 2.894 2.965 . 0 0 "[ . 1]" 1
300 1 24 THR H 1 24 THR HA 2.800 . 3.200 2.991 2.978 3.000 . 0 0 "[ . 1]" 1
301 1 23 THR H 1 23 THR HA 2.800 . 3.200 2.919 2.905 2.938 . 0 0 "[ . 1]" 1
302 1 3 SER H 1 3 SER HA 2.800 . 3.200 2.795 2.750 2.840 . 0 0 "[ . 1]" 1
303 1 29 ASN H 1 29 ASN HA 2.800 . 3.200 2.823 2.771 2.887 . 0 0 "[ . 1]" 1
304 1 36 LEU H 1 36 LEU HA 2.800 . 3.200 2.946 2.934 2.961 . 0 0 "[ . 1]" 1
305 1 33 SER H 1 33 SER HA 2.800 . 3.200 2.952 2.930 2.977 . 0 0 "[ . 1]" 1
306 1 28 LEU H 1 28 LEU HA 2.800 . 3.200 2.965 2.959 2.972 . 0 0 "[ . 1]" 1
307 1 9 GLY H 1 9 GLY HA3 2.800 . 3.200 2.668 2.646 2.685 . 0 0 "[ . 1]" 1
308 1 15 GLY H 1 15 GLY HA2 2.800 . 3.200 2.924 2.885 2.971 . 0 0 "[ . 1]" 1
309 1 11 ILE H 1 11 ILE HA 2.800 . 3.200 2.837 2.788 2.863 . 0 0 "[ . 1]" 1
310 1 4 HIS H 1 4 HIS HA 2.800 . 3.200 2.857 2.792 2.950 . 0 0 "[ . 1]" 1
311 1 35 CYS H 1 35 CYS HA 2.800 . 3.200 2.947 2.931 2.956 . 0 0 "[ . 1]" 1
312 1 32 TYR H 1 32 TYR HA 2.800 . 3.200 2.842 2.757 2.891 . 0 0 "[ . 1]" 1
313 1 17 THR H 1 17 THR HA 2.800 . 3.200 2.944 2.908 2.968 . 0 0 "[ . 1]" 1
314 1 18 VAL H 1 18 VAL HA 2.800 . 3.200 2.981 2.969 2.997 . 0 0 "[ . 1]" 1
315 1 2 GLN H 1 2 GLN HA 2.800 . 3.200 2.939 2.904 2.952 . 0 0 "[ . 1]" 1
316 1 8 CYS H 1 8 CYS HA 2.800 . 3.200 2.994 2.984 3.003 . 0 0 "[ . 1]" 1
317 1 15 GLY H 1 15 GLY HA3 2.800 . 3.200 2.432 2.251 2.659 . 0 0 "[ . 1]" 1
318 1 10 GLY H 1 10 GLY HA2 2.800 . 3.200 2.879 2.824 2.993 . 0 0 "[ . 1]" 1
319 1 12 GLY H 1 12 GLY HA3 2.800 . 3.200 2.482 2.358 2.525 . 0 0 "[ . 1]" 1
320 1 5 TYR HB2 1 5 TYR QD 3.100 . 3.500 2.296 2.251 2.322 . 0 0 "[ . 1]" 1
321 1 31 TYR HB2 1 31 TYR QD 3.100 . 3.500 2.540 2.490 2.568 . 0 0 "[ . 1]" 1
322 1 5 TYR HB3 1 5 TYR QD 3.100 . 3.500 2.568 2.513 2.705 . 0 0 "[ . 1]" 1
323 1 36 LEU HA 1 36 LEU MD1 3.600 . 4.000 2.070 2.040 2.142 . 0 0 "[ . 1]" 1
324 1 32 TYR HB3 1 32 TYR QD 3.100 . 3.500 2.431 2.257 2.602 . 0 0 "[ . 1]" 1
325 1 35 CYS H 1 35 CYS QB 3.100 . 3.500 2.211 2.040 2.295 . 0 0 "[ . 1]" 1
326 1 5 TYR HA 1 5 TYR QD 3.100 . 3.500 2.676 2.425 2.884 . 0 0 "[ . 1]" 1
327 1 21 SER H 1 21 SER QB 3.100 . 3.500 2.370 1.984 2.746 . 0 0 "[ . 1]" 1
328 1 19 CYS H 1 19 CYS HB2 3.100 . 3.500 2.387 2.227 3.393 . 0 0 "[ . 1]" 1
329 1 33 SER H 1 33 SER QB 3.100 . 3.500 2.671 2.582 2.737 . 0 0 "[ . 1]" 1
330 1 4 HIS H 1 4 HIS HB2 3.100 . 3.500 2.488 2.260 3.078 . 0 0 "[ . 1]" 1
331 1 31 TYR HB3 1 31 TYR QD 3.100 . 3.500 2.337 2.301 2.357 . 0 0 "[ . 1]" 1
332 1 32 TYR HB2 1 32 TYR QD 3.100 . 3.500 2.452 2.239 2.626 . 0 0 "[ . 1]" 1
333 1 29 ASN QB 1 29 ASN HD21 3.100 . 3.500 2.665 2.242 2.956 . 0 0 "[ . 1]" 1
334 1 32 TYR HA 1 32 TYR QD 3.100 . 3.500 2.664 2.287 3.078 . 0 0 "[ . 1]" 1
335 1 27 VAL H 1 27 VAL MG1 3.600 . 4.000 3.715 3.694 3.745 . 0 0 "[ . 1]" 1
336 1 4 HIS H 1 4 HIS HB3 3.100 . 3.500 2.747 2.553 2.838 . 0 0 "[ . 1]" 1
337 1 36 LEU H 1 36 LEU HB2 3.100 . 3.500 2.476 2.372 2.556 . 0 0 "[ . 1]" 1
338 1 17 THR HA 1 17 THR HG1 3.600 . 4.000 2.864 2.221 3.531 . 0 0 "[ . 1]" 1
339 1 11 ILE H 1 11 ILE HG13 3.100 . 3.500 3.470 3.378 3.533 0.033 3 0 "[ . 1]" 1
340 1 18 VAL H 1 18 VAL HB 3.100 . 3.500 2.737 2.324 2.865 . 0 0 "[ . 1]" 1
341 1 25 CYS H 1 25 CYS HB2 3.100 . 3.500 2.481 2.330 2.699 . 0 0 "[ . 1]" 1
342 1 11 ILE H 1 11 ILE HB 3.100 . 3.500 2.117 2.072 2.163 . 0 0 "[ . 1]" 1
343 1 18 VAL H 1 18 VAL MG2 3.600 . 4.000 2.858 2.718 3.020 . 0 0 "[ . 1]" 1
344 1 7 GLN HA 1 7 GLN QG 3.100 . 3.500 2.219 2.173 2.388 . 0 0 "[ . 1]" 1
345 1 25 CYS H 1 25 CYS HB3 3.100 . 3.500 3.264 2.655 3.664 0.164 8 0 "[ . 1]" 1
346 1 26 GLN H 1 26 GLN HB2 3.100 . 3.500 2.948 2.897 3.023 . 0 0 "[ . 1]" 1
347 1 4 HIS HA 1 4 HIS HD2 3.100 . 3.500 2.468 2.328 2.595 . 0 0 "[ . 1]" 1
348 1 31 TYR H 1 31 TYR HB2 3.100 . 3.500 2.606 2.530 2.717 . 0 0 "[ . 1]" 1
349 1 2 GLN H 1 2 GLN HB3 3.100 . 3.500 2.959 2.547 3.189 . 0 0 "[ . 1]" 1
350 1 11 ILE HA 1 11 ILE HG12 3.100 . 3.500 2.325 2.278 2.435 . 0 0 "[ . 1]" 1
351 1 31 TYR HA 1 31 TYR QD 3.100 . 3.500 3.145 3.050 3.248 . 0 0 "[ . 1]" 1
352 1 2 GLN H 1 2 GLN HB2 3.100 . 3.500 2.544 2.465 2.671 . 0 0 "[ . 1]" 1
353 1 3 SER H 1 3 SER HB3 3.100 . 3.500 3.371 3.228 3.493 . 0 0 "[ . 1]" 1
354 1 32 TYR H 1 32 TYR HB3 3.100 . 3.500 3.108 2.928 3.308 . 0 0 "[ . 1]" 1
355 1 34 GLN H 1 34 GLN HB2 3.100 . 3.500 2.929 2.560 3.589 0.089 10 0 "[ . 1]" 1
356 1 16 PRO HA 1 16 PRO HD2 3.500 . 3.900 3.918 3.902 3.929 0.029 9 0 "[ . 1]" 1
357 1 13 TYR H 1 13 TYR QD 4.200 . 5.000 4.289 4.195 4.432 . 0 0 "[ . 1]" 1
358 1 32 TYR H 1 32 TYR QD 4.200 . 5.000 4.490 4.434 4.552 . 0 0 "[ . 1]" 1
359 1 2 GLN HA 1 2 GLN HB2 2.800 . 3.100 2.775 2.567 2.889 . 0 0 "[ . 1]" 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 20
_Distance_constraint_stats_list.Viol_count 32
_Distance_constraint_stats_list.Viol_total 40.506
_Distance_constraint_stats_list.Viol_max 0.327
_Distance_constraint_stats_list.Viol_rms 0.0599
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0203
_Distance_constraint_stats_list.Viol_average_violations_only 0.1266
_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 GLY 0.002 0.002 7 0 "[ . 1]"
1 8 CYS 0.000 0.000 . 0 "[ . 1]"
1 9 GLY 2.202 0.324 2 0 "[ . 1]"
1 20 ALA 0.000 0.000 . 0 "[ . 1]"
1 23 THR 0.000 0.000 . 0 "[ . 1]"
1 24 THR 0.000 0.000 . 0 "[ . 1]"
1 26 GLN 0.000 0.000 . 0 "[ . 1]"
1 28 LEU 0.415 0.173 5 0 "[ . 1]"
1 29 ASN 1.431 0.327 8 0 "[ . 1]"
1 32 TYR 1.846 0.327 8 0 "[ . 1]"
1 33 SER 2.202 0.324 2 0 "[ . 1]"
1 34 GLN 0.000 0.000 . 0 "[ . 1]"
1 35 CYS 0.002 0.002 7 0 "[ . 1]"
1 36 LEU 0.000 0.000 . 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 24 THR O 1 36 LEU H 2.000 . 2.300 1.799 1.760 1.845 . 0 0 "[ . 1]" 2
2 1 24 THR O 1 36 LEU N 2.800 2.400 3.300 2.779 2.736 2.819 . 0 0 "[ . 1]" 2
3 1 26 GLN H 1 34 GLN O 2.000 . 2.300 1.891 1.774 1.996 . 0 0 "[ . 1]" 2
4 1 26 GLN N 1 34 GLN O 2.800 2.400 3.300 2.888 2.766 2.991 . 0 0 "[ . 1]" 2
5 1 26 GLN O 1 34 GLN H 2.000 . 2.300 2.074 1.923 2.153 . 0 0 "[ . 1]" 2
6 1 26 GLN O 1 34 GLN N 2.800 2.400 3.300 2.836 2.771 2.916 . 0 0 "[ . 1]" 2
7 1 28 LEU H 1 32 TYR O 2.000 . 2.300 2.269 2.096 2.473 0.173 5 0 "[ . 1]" 2
8 1 28 LEU N 1 32 TYR O 2.800 2.400 3.300 3.208 3.053 3.399 0.099 5 0 "[ . 1]" 2
9 1 29 ASN H 1 32 TYR O 2.000 . 2.300 2.385 2.110 2.627 0.327 8 0 "[ . 1]" 2
10 1 29 ASN N 1 32 TYR O 2.800 2.400 3.300 3.204 3.045 3.337 0.037 5 0 "[ . 1]" 2
11 1 6 GLY O 1 35 CYS H 2.000 . 2.300 1.997 1.858 2.302 0.002 7 0 "[ . 1]" 2
12 1 6 GLY O 1 35 CYS N 2.800 2.400 3.300 2.895 2.784 3.205 . 0 0 "[ . 1]" 2
13 1 20 ALA O 1 23 THR H 2.000 . 2.300 1.754 1.701 1.813 . 0 0 "[ . 1]" 2
14 1 20 ALA O 1 23 THR N 2.800 2.400 3.300 2.735 2.678 2.801 . 0 0 "[ . 1]" 2
15 1 8 CYS H 1 33 SER O 2.000 . 2.300 1.938 1.831 2.095 . 0 0 "[ . 1]" 2
16 1 8 CYS N 1 33 SER O 2.800 2.400 3.300 2.847 2.773 2.936 . 0 0 "[ . 1]" 2
17 1 29 ASN O 1 32 TYR H 2.000 . 2.300 2.236 2.163 2.324 0.024 4 0 "[ . 1]" 2
18 1 29 ASN O 1 32 TYR N 2.800 2.400 3.300 3.220 3.140 3.299 . 0 0 "[ . 1]" 2
19 1 9 GLY H 1 33 SER O 2.000 . 2.300 2.440 2.265 2.624 0.324 2 0 "[ . 1]" 2
20 1 9 GLY N 1 33 SER O 2.800 2.400 3.300 3.363 3.215 3.509 0.209 2 0 "[ . 1]" 2
stop_
save_
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