NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
429379 |
2jgw   |
7420 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jgw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 35.9
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 23.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 17.343
_Stereo_assign_list.Total_e_high_states 153.060
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 1 LEU QB 66 no 60.0 31.4 0.038 0.121 0.083 6 0 no 0.970 0 2
1 1 LEU QD 73 no 55.0 31.3 0.308 0.987 0.678 3 0 yes 1.362 11 11
1 3 LYS QB 55 no 100.0 92.2 0.381 0.413 0.032 10 2 no 0.323 0 0
1 3 LYS QD 78 no 10.0 42.3 0.000 0.000 0.000 1 0 no 0.051 0 0
1 6 PHE QB 6 yes 95.0 78.9 1.261 1.599 0.338 25 5 yes 1.047 1 4
1 7 PRO QB 64 yes 100.0 94.0 1.205 1.282 0.077 8 4 no 0.081 0 0
1 7 PRO QD 9 no 55.0 67.5 0.107 0.158 0.051 24 10 no 0.730 0 2
1 7 PRO QG 36 yes 100.0 96.7 1.118 1.157 0.039 15 9 no 0.678 0 1
1 8 TYR QB 47 no 95.0 65.3 0.023 0.036 0.012 12 1 no 0.312 0 0
1 9 LEU QB 20 no 100.0 90.4 1.232 1.364 0.132 18 9 no 0.600 0 2
1 9 LEU QD 41 no 95.0 88.3 7.501 8.491 0.990 14 7 yes 1.697 3 7
1 11 ASN QD 72 no 70.0 86.8 0.409 0.471 0.062 3 0 yes 1.571 3 7
1 12 GLY QA 28 no 95.0 76.5 6.615 8.642 2.027 16 10 yes 2.104 6 8
1 13 TYR QB 49 yes 90.0 42.7 0.108 0.254 0.146 11 0 yes 1.119 1 5
1 14 ASN QB 17 no 55.0 36.3 0.127 0.349 0.222 19 9 yes 1.339 1 9
1 14 ASN QD 35 no 80.0 13.5 0.019 0.139 0.120 15 8 no 0.328 0 0
1 15 GLN QB 54 no 70.0 47.2 0.036 0.076 0.040 10 2 no 0.301 0 0
1 15 GLN QE 71 no 100.0 100.0 0.090 0.090 0.000 4 4 no 0.399 0 0
1 15 GLN QG 56 no 65.0 8.0 0.010 0.131 0.121 10 6 no 0.399 0 0
1 16 ASN QB 25 yes 90.0 91.0 0.980 1.076 0.097 17 7 no 0.954 0 3
1 16 ASN QD 34 no 70.0 89.5 0.120 0.134 0.014 15 8 no 0.873 0 3
1 17 HIS QB 24 no 65.0 19.5 0.008 0.041 0.033 17 7 no 0.683 0 2
1 18 GLY QA 61 yes 100.0 99.4 0.357 0.359 0.002 8 0 no 0.110 0 0
1 19 ARG QB 2 no 65.0 22.9 0.398 1.737 1.339 29 13 no 0.658 0 1
1 19 ARG QD 21 yes 95.0 96.6 3.862 3.996 0.134 18 12 yes 1.088 1 1
1 19 ARG QG 18 yes 100.0 59.8 1.209 2.020 0.811 19 13 no 0.658 0 1
1 20 LYS QB 40 no 95.0 96.3 0.744 0.773 0.029 14 7 no 0.501 0 1
1 20 LYS QG 12 yes 95.0 96.3 0.999 1.038 0.039 22 4 no 0.747 0 1
1 21 PHE QB 16 yes 100.0 99.1 2.611 2.636 0.025 19 5 no 0.513 0 1
1 22 VAL QG 60 no 100.0 99.9 10.281 10.287 0.006 8 0 no 0.274 0 0
1 23 GLN QB 59 no 100.0 98.5 0.966 0.981 0.015 9 2 no 0.235 0 0
1 23 GLN QE 31 no 70.0 60.9 0.141 0.232 0.091 15 3 no 0.655 0 8
1 23 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 24 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 LYS QB 27 no 100.0 95.6 0.497 0.520 0.023 16 4 no 0.305 0 0
1 26 SER QB 46 no 95.0 59.8 0.046 0.076 0.031 12 1 no 0.347 0 0
1 27 ILE QG 32 yes 90.0 90.9 1.304 1.435 0.130 15 4 no 0.981 0 3
1 28 ASP QB 57 no 90.0 84.7 0.316 0.373 0.057 9 0 no 0.661 0 2
1 29 VAL QG 51 no 95.0 96.6 9.610 9.953 0.342 11 1 yes 1.835 3 4
1 31 CYS QB 22 yes 100.0 92.9 0.662 0.712 0.050 17 2 no 0.854 0 1
1 32 HIS QB 33 yes 95.0 83.7 2.418 2.890 0.472 15 8 no 0.814 0 3
1 33 PRO QB 52 yes 100.0 94.3 0.266 0.282 0.016 11 5 no 0.085 0 0
1 33 PRO QD 43 yes 100.0 72.1 2.029 2.814 0.786 14 8 yes 2.895 2 4
1 33 PRO QG 77 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 GLY QA 65 no 100.0 98.6 0.521 0.529 0.007 7 1 no 0.383 0 0
1 35 TYR QB 11 no 100.0 86.4 6.718 7.777 1.060 23 6 yes 1.331 4 8
1 37 LEU QB 15 no 100.0 90.0 3.008 3.343 0.335 20 11 no 0.475 0 0
1 37 LEU QD 44 no 95.0 91.8 9.437 10.282 0.845 13 5 yes 2.801 3 7
1 38 PRO QB 42 yes 80.0 59.8 0.266 0.444 0.178 14 8 no 0.781 0 8
1 38 PRO QD 4 yes 100.0 95.7 4.573 4.780 0.207 27 15 yes 1.288 1 1
1 38 PRO QG 10 no 100.0 96.6 2.832 2.933 0.101 24 16 no 0.258 0 0
1 39 LYS QB 30 no 95.0 36.4 0.038 0.106 0.067 15 2 yes 1.008 1 1
1 39 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 GLN QB 39 yes 100.0 85.3 0.568 0.666 0.098 14 4 no 0.633 0 1
1 41 GLN QE 74 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.061 0 0
1 44 VAL QG 7 no 100.0 98.4 18.878 19.191 0.313 25 9 yes 1.274 1 1
1 46 CYS QB 8 yes 90.0 93.2 1.198 1.285 0.087 24 6 no 0.513 0 1
1 47 MET QB 23 yes 100.0 86.8 2.322 2.675 0.352 17 5 no 0.962 0 9
1 47 MET QG 29 yes 100.0 84.1 2.400 2.855 0.455 15 2 no 0.889 0 14
1 48 GLU QB 63 no 100.0 92.0 0.799 0.869 0.069 8 3 no 0.535 0 4
1 49 ASN QB 48 no 50.0 29.3 0.250 0.853 0.603 12 4 yes 1.357 5 10
1 49 ASN QD 69 no 30.0 51.7 0.038 0.074 0.036 5 4 no 0.000 0 0
1 50 GLY QA 58 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.014 0 0
1 51 TRP QB 1 yes 100.0 94.5 3.831 4.053 0.222 29 11 no 0.311 0 0
1 52 SER QB 45 no 55.0 49.6 0.846 1.704 0.858 13 7 no 0.962 0 24
1 53 PRO QB 13 yes 100.0 86.1 2.053 2.384 0.331 21 14 no 0.182 0 0
1 53 PRO QD 14 yes 100.0 98.7 2.235 2.265 0.029 20 11 no 0.182 0 0
1 53 PRO QG 37 no 100.0 99.7 2.634 2.641 0.007 15 10 no 0.235 0 0
1 55 PRO QB 53 yes 90.0 95.8 0.221 0.231 0.010 11 9 no 0.324 0 0
1 55 PRO QD 3 yes 100.0 99.7 2.368 2.377 0.008 28 19 no 0.084 0 0
1 55 PRO QG 5 no 100.0 95.6 2.428 2.538 0.111 27 18 no 0.807 0 1
1 56 ARG QB 50 yes 80.0 82.6 0.812 0.983 0.171 11 1 yes 1.099 1 4
1 57 CYS QB 68 no 65.0 7.7 0.067 0.870 0.803 6 1 yes 1.054 4 8
1 58 ILE QG 26 no 100.0 99.5 1.167 1.173 0.006 17 8 no 0.096 0 0
1 59 ARG QB 19 yes 100.0 98.1 0.214 0.218 0.004 18 2 no 0.177 0 0
1 59 ARG QG 38 no 75.0 37.4 0.048 0.128 0.080 14 1 no 0.299 0 0
1 60 VAL QG 67 no 85.0 94.2 2.514 2.668 0.155 6 1 no 0.987 0 3
1 61 LYS QB 62 no 70.0 50.6 0.020 0.040 0.020 8 1 no 0.503 0 1
stop_
save_
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