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 |
|
|
643387 |
6u4m   |
30658 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6u4m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 113
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.7
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 19.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 61.372
_Stereo_assign_list.Total_e_high_states 823.763
_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 8 TYR QB 105 no 95.0 0.0 0.000 0.413 0.413 6 0 no 0.700 0 16
1 9 HIS QB 98 no 50.0 63.3 0.082 0.130 0.048 8 0 no 0.341 0 0
1 10 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 104 no 90.0 97.8 0.971 0.993 0.022 6 0 no 0.236 0 0
1 11 ARG QB 110 no 80.0 97.6 0.619 0.635 0.015 6 2 no 0.197 0 0
1 11 ARG QD 112 no 80.0 97.1 0.544 0.560 0.016 4 2 no 0.197 0 0
1 11 ARG QG 111 no 35.0 58.8 0.038 0.065 0.027 4 0 no 0.253 0 0
1 12 ARG QB 84 no 100.0 91.8 0.814 0.886 0.073 16 8 no 0.551 0 2
1 12 ARG QD 101 no 100.0 87.7 1.369 1.561 0.193 8 4 no 0.583 0 1
1 12 ARG QG 99 no 95.0 86.7 0.319 0.368 0.049 8 2 no 0.353 0 0
1 13 GLY QA 76 no 100.0 98.4 5.925 6.021 0.096 18 10 no 0.551 0 2
1 14 SER QB 12 no 100.0 95.5 5.458 5.713 0.255 40 14 no 0.471 0 0
1 15 LEU QB 21 no 100.0 88.3 21.516 24.371 2.855 36 10 yes 1.574 25 25
1 15 LEU QD 3 no 100.0 94.4 59.551 63.106 3.554 70 33 yes 1.753 6 38
1 16 CYS QB 7 no 100.0 97.0 16.027 16.518 0.490 48 8 yes 0.584 0 20
1 17 SER QB 26 no 100.0 84.9 9.501 11.196 1.695 34 14 yes 1.620 6 12
1 18 GLY QA 68 no 100.0 60.7 8.136 13.399 5.264 19 11 yes 1.083 20 20
1 19 CYS QB 80 no 100.0 95.3 6.527 6.850 0.323 16 4 yes 0.588 0 20
1 20 GLN QB 100 no 100.0 99.7 0.352 0.353 0.001 8 4 no 0.033 0 0
1 20 GLN QE 28 yes 95.0 8.6 0.717 8.346 7.629 33 21 yes 1.799 25 91
1 20 GLN QG 52 no 100.0 85.6 5.066 5.917 0.850 24 12 no 0.514 0 1
1 21 LYS QB 94 no 100.0 91.9 3.842 4.179 0.337 12 8 no 0.523 0 8
1 21 LYS QD 90 no 100.0 46.3 0.278 0.599 0.321 12 4 no 0.366 0 0
1 21 LYS QG 75 no 100.0 99.1 2.368 2.389 0.021 18 10 no 0.180 0 0
1 22 PRO QB 35 no 100.0 94.2 10.053 10.673 0.620 30 16 no 0.512 0 5
1 22 PRO QD 16 no 100.0 63.4 0.773 1.220 0.447 40 28 no 0.523 0 8
1 22 PRO QG 60 no 100.0 82.2 1.096 1.334 0.237 20 4 no 0.364 0 0
1 23 ILE QG 8 no 100.0 90.7 8.091 8.924 0.833 44 8 yes 0.645 0 20
1 25 GLY QA 89 no 100.0 98.0 2.243 2.288 0.045 12 2 no 0.236 0 0
1 26 ARG QB 109 no 100.0 98.5 0.700 0.711 0.011 6 2 no 0.152 0 0
1 26 ARG QD 97 no 100.0 97.8 1.514 1.548 0.034 10 4 no 0.284 0 0
1 26 ARG QG 95 no 85.0 84.3 1.213 1.440 0.227 10 0 no 0.495 0 0
1 27 CYS QB 36 no 100.0 97.5 14.719 15.103 0.384 28 0 no 0.400 0 0
1 28 ILE QG 20 no 100.0 99.4 3.489 3.509 0.020 38 16 no 0.113 0 0
1 31 MET QB 69 no 100.0 68.3 1.482 2.168 0.686 18 0 no 0.474 0 0
1 31 MET QG 78 no 100.0 99.6 1.316 1.321 0.005 16 0 no 0.157 0 0
1 33 LYS QB 41 no 100.0 94.4 16.362 17.337 0.974 26 10 yes 1.047 2 20
1 33 LYS QD 74 no 100.0 99.8 3.816 3.824 0.007 18 10 no 0.042 0 0
1 33 LYS QE 96 no 100.0 99.8 3.710 3.719 0.008 10 4 no 0.124 0 0
1 33 LYS QG 108 no 90.0 98.3 1.109 1.128 0.019 6 2 no 0.304 0 0
1 34 LYS QB 77 yes 100.0 100.0 0.150 0.150 0.000 16 0 no 0.016 0 0
1 34 LYS QD 45 no 100.0 99.5 10.659 10.717 0.057 24 2 no 0.185 0 0
1 34 LYS QE 47 no 100.0 91.5 5.966 6.519 0.553 24 6 yes 0.738 0 20
1 34 LYS QG 72 no 100.0 99.9 8.806 8.817 0.011 18 6 no 0.081 0 0
1 35 PHE QB 6 no 100.0 98.3 12.785 13.013 0.228 54 12 no 0.300 0 0
1 36 HIS QB 24 no 100.0 78.8 6.433 8.169 1.735 35 16 yes 0.999 0 40
1 37 PRO QB 64 no 100.0 99.5 5.501 5.528 0.027 20 10 no 0.143 0 0
1 37 PRO QD 9 no 100.0 99.5 1.295 1.302 0.007 44 18 no 0.137 0 0
1 37 PRO QG 32 no 100.0 72.1 3.197 4.432 1.235 30 6 yes 0.813 0 40
1 38 GLU QB 87 no 100.0 47.5 0.060 0.127 0.067 14 4 no 0.276 0 0
1 38 GLU QG 70 no 100.0 17.8 0.007 0.038 0.032 18 4 no 0.181 0 0
1 39 HIS QB 23 no 100.0 49.3 7.540 15.295 7.755 35 13 yes 1.594 71 100
1 40 PHE QB 18 no 100.0 95.3 7.355 7.718 0.363 38 6 no 0.563 0 1
1 41 VAL QG 2 no 100.0 99.4 62.909 63.270 0.361 72 24 no 0.579 0 5
1 42 CYS QB 4 no 100.0 88.4 8.365 9.466 1.101 60 24 yes 0.934 0 20
1 44 PHE QB 44 no 100.0 91.1 8.709 9.564 0.856 26 12 no 0.092 0 0
1 45 CYS QB 63 no 100.0 47.9 0.013 0.027 0.014 20 10 no 0.092 0 0
1 46 LEU QB 65 no 100.0 100.0 0.178 0.178 0.000 20 12 no 0.000 0 0
1 46 LEU QD 40 no 100.0 98.6 10.130 10.272 0.142 26 10 no 0.373 0 0
1 47 LYS QB 91 no 100.0 84.9 3.173 3.737 0.564 12 6 yes 0.543 0 20
1 47 LYS QD 53 no 100.0 95.8 29.956 31.266 1.310 24 14 yes 0.553 0 44
1 47 LYS QE 93 no 100.0 97.4 6.581 6.754 0.173 12 8 no 0.514 0 1
1 47 LYS QG 34 no 100.0 96.4 6.149 6.377 0.229 30 16 no 0.370 0 0
1 48 GLN QB 62 no 100.0 90.7 6.918 7.628 0.710 20 10 no 0.394 0 0
1 48 GLN QE 17 no 100.0 87.8 5.809 6.617 0.808 40 32 yes 0.630 0 20
1 48 GLN QG 22 no 100.0 93.2 10.890 11.688 0.799 36 14 no 0.537 0 5
1 49 LEU QB 51 no 100.0 74.2 1.161 1.563 0.403 24 10 no 0.537 0 5
1 49 LEU QD 1 no 100.0 99.0 67.640 68.304 0.664 136 50 yes 0.609 0 21
1 50 ASN QB 50 no 60.0 86.0 0.537 0.625 0.088 24 10 no 0.423 0 0
1 50 ASN QD 102 no 20.0 100.0 0.142 0.142 0.000 8 6 no 0.008 0 0
1 51 LYS QB 71 no 100.0 96.2 5.761 5.987 0.225 18 6 no 0.434 0 0
1 51 LYS QD 88 no 100.0 97.1 2.450 2.524 0.074 12 2 no 0.385 0 0
1 51 LYS QE 107 no 100.0 93.3 1.875 2.009 0.134 6 2 no 0.434 0 0
1 51 LYS QG 79 no 100.0 98.8 13.384 13.546 0.162 16 4 no 0.456 0 0
1 52 GLY QA 56 no 90.0 25.5 0.008 0.031 0.023 22 10 no 0.213 0 0
1 54 PHE QB 49 no 100.0 11.7 0.070 0.597 0.527 24 8 yes 0.621 0 20
1 55 LYS QB 15 no 70.0 61.9 0.255 0.412 0.157 40 20 no 0.330 0 0
1 55 LYS QD 81 no 70.0 94.3 1.172 1.242 0.070 16 6 no 0.469 0 0
1 55 LYS QE 37 no 100.0 99.4 1.212 1.220 0.008 28 12 no 0.058 0 0
1 55 LYS QG 13 no 100.0 95.7 2.155 2.252 0.097 40 16 no 0.300 0 0
1 56 GLU QB 85 no 100.0 98.6 12.035 12.201 0.167 14 0 no 0.389 0 0
1 56 GLU QG 59 no 100.0 97.9 8.472 8.654 0.182 20 0 no 0.382 0 0
1 57 GLN QB 31 no 100.0 94.2 3.600 3.822 0.222 32 20 no 0.410 0 0
1 57 GLN QE 54 no 100.0 96.4 5.245 5.441 0.196 24 16 no 0.337 0 0
1 57 GLN QG 57 no 100.0 67.0 0.217 0.324 0.107 22 12 no 0.288 0 0
1 58 ASN QB 30 no 100.0 96.7 5.987 6.194 0.207 32 18 no 0.404 0 0
1 58 ASN QD 55 no 100.0 97.9 2.247 2.296 0.049 24 20 no 0.210 0 0
1 59 ASP QB 83 no 100.0 88.4 7.521 8.507 0.986 16 8 no 0.438 0 0
1 60 LYS QB 61 no 100.0 84.8 6.122 7.223 1.101 20 10 yes 0.805 0 40
1 60 LYS QD 103 no 100.0 97.5 1.143 1.172 0.029 6 0 no 0.312 0 0
1 60 LYS QG 82 no 100.0 99.7 1.592 1.598 0.005 16 8 no 0.089 0 0
1 61 PRO QB 33 no 100.0 96.5 11.703 12.131 0.429 30 14 no 0.464 0 0
1 61 PRO QD 27 no 100.0 79.1 0.449 0.568 0.119 34 20 no 0.334 0 0
1 61 PRO QG 29 no 100.0 88.6 4.249 4.795 0.546 32 4 no 0.511 0 5
1 62 TYR QB 19 no 100.0 99.1 4.347 4.385 0.038 38 10 no 0.143 0 0
1 63 CYS QB 14 no 100.0 33.6 0.242 0.720 0.478 40 20 yes 0.523 0 18
1 64 GLN QB 38 no 100.0 97.1 15.961 16.435 0.474 28 14 no 0.425 0 0
1 64 GLN QE 67 no 100.0 87.1 1.569 1.800 0.232 20 18 no 0.469 0 0
1 64 GLN QG 48 no 100.0 97.2 8.222 8.462 0.241 24 8 no 0.405 0 0
1 65 ASN QB 58 no 100.0 82.1 0.713 0.868 0.155 22 14 no 0.465 0 0
1 65 ASN QD 92 no 100.0 94.5 1.412 1.493 0.081 12 8 no 0.303 0 0
1 66 CYS QB 43 yes 100.0 57.0 0.275 0.482 0.207 26 12 no 0.351 0 0
1 67 PHE QB 42 no 100.0 91.3 3.756 4.114 0.358 26 12 no 0.498 0 0
1 68 LEU QB 11 no 100.0 84.9 1.674 1.972 0.297 40 14 no 0.435 0 0
1 68 LEU QD 10 no 100.0 98.4 29.087 29.550 0.463 42 22 no 0.412 0 0
1 69 LYS QB 25 no 100.0 91.8 2.543 2.769 0.226 34 10 no 0.417 0 0
1 69 LYS QD 106 no 100.0 98.3 5.652 5.750 0.098 6 2 no 0.346 0 0
1 69 LYS QE 66 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.013 0 0
1 69 LYS QG 39 no 100.0 93.7 5.256 5.608 0.352 26 10 no 0.447 0 0
1 70 LEU QB 46 no 100.0 86.4 1.878 2.174 0.296 24 4 no 0.414 0 0
1 70 LEU QD 5 no 100.0 96.8 60.136 62.152 2.017 60 26 yes 0.786 0 58
1 71 PHE QB 86 no 100.0 100.0 0.005 0.005 0.000 14 4 no 0.070 0 0
1 72 CYS QB 73 no 100.0 12.8 0.021 0.163 0.142 18 8 no 0.311 0 0
stop_
save_
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