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 |
|
|
573285 |
2m5j   |
18201 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m5j
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_Stereo_assign_list.Swap_count 22
_Stereo_assign_list.Swap_percentage 20.4
_Stereo_assign_list.Deassign_count 34
_Stereo_assign_list.Deassign_percentage 31.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 563.251
_Stereo_assign_list.Total_e_high_states 691.604
_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 2 MET QB 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 GLN QG 89 yes 75.0 78.7 0.766 0.973 0.207 2 1 yes 1.330 1 3
1 9 LYS QB 54 no 100.0 100.0 0.235 0.235 0.000 7 3 no 0.000 0 0
1 9 LYS QD 28 no 40.0 36.0 0.024 0.066 0.042 12 7 no 0.508 0 1
1 9 LYS QE 58 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 9 LYS QG 30 yes 100.0 74.7 1.896 2.540 0.644 12 10 yes 1.594 1 2
1 10 ASN QB 73 yes 75.0 87.6 0.165 0.189 0.023 4 1 no 0.413 0 0
1 11 PHE QB 10 no 100.0 98.6 1.179 1.196 0.017 17 9 no 0.046 0 0
1 11 PHE QD 7 no 45.0 98.6 1.026 1.040 0.014 18 8 no 0.091 0 0
1 11 PHE QE 51 no 100.0 94.1 7.180 7.633 0.453 8 4 no 0.413 0 0
1 12 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 12 ASN QD 76 no 50.0 100.0 0.012 0.012 0.000 4 4 no 0.000 0 0
1 13 ILE QG 24 no 90.0 70.5 1.966 2.789 0.824 12 4 no 0.117 0 0
1 16 GLN QB 49 yes 100.0 100.0 1.589 1.590 0.001 8 4 no 0.066 0 0
1 16 GLN QE 74 yes 100.0 89.7 1.906 2.124 0.218 4 2 no 0.895 0 9
1 16 GLN QG 52 yes 100.0 100.0 0.218 0.218 0.000 8 5 no 0.000 0 0
1 18 LEU QB 36 yes 85.0 66.2 1.344 2.029 0.685 11 5 yes 1.277 3 6
1 18 LEU QD 42 no 75.0 73.6 7.711 10.481 2.771 9 3 yes 2.321 9 21
1 19 GLN QB 62 yes 100.0 100.0 0.507 0.507 0.000 6 3 no 0.000 0 0
1 19 GLN QG 26 yes 80.0 27.7 0.282 1.018 0.736 12 6 yes 3.096 2 4
1 20 SER QB 68 no 90.0 86.4 0.019 0.022 0.003 5 0 no 0.231 0 0
1 22 MET QG 16 no 60.0 37.7 0.554 1.470 0.917 15 5 yes 2.025 6 33
1 23 LEU QB 18 yes 90.0 72.1 3.973 5.508 1.535 14 6 yes 1.725 6 17
1 23 LEU QD 46 no 55.0 58.3 0.490 0.841 0.351 9 5 no 0.730 0 8
1 24 ARG QB 23 no 85.0 96.9 0.165 0.170 0.005 12 2 no 0.206 0 0
1 24 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 24 ARG QG 43 yes 100.0 99.8 0.608 0.609 0.001 9 4 no 0.082 0 0
1 25 PHE QB 15 no 100.0 99.6 0.194 0.195 0.001 15 5 no 0.102 0 0
1 25 PHE QD 21 yes 100.0 81.9 0.838 1.024 0.185 13 6 yes 1.341 1 3
1 27 GLU QG 82 no 30.0 39.9 0.015 0.037 0.022 3 1 no 0.524 0 1
1 28 GLN QG 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 31 MET QB 33 no 50.0 29.9 0.170 0.568 0.398 11 3 no 0.000 0 0
1 31 MET QG 61 yes 100.0 99.9 1.081 1.082 0.001 6 3 no 0.158 0 0
1 32 GLN QB 107 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 32 GLN QG 70 yes 80.0 39.4 0.588 1.492 0.904 5 3 yes 1.438 4 8
1 33 VAL QG 13 no 65.0 6.0 0.065 1.075 1.010 15 3 yes 1.458 8 14
1 34 PHE QB 40 no 100.0 89.2 2.644 2.965 0.321 10 7 yes 1.424 2 4
1 35 PHE QB 45 no 80.0 40.9 0.410 1.002 0.592 9 5 no 0.802 0 2
1 35 PHE QD 57 no 90.0 93.7 12.683 13.536 0.853 7 7 yes 1.914 1 2
1 36 ASP QB 67 no 30.0 61.2 0.002 0.003 0.001 5 0 no 0.129 0 0
1 37 GLU QG 72 no 90.0 47.4 0.014 0.030 0.016 4 0 no 0.513 0 1
1 38 VAL QG 19 no 40.0 80.4 3.255 4.049 0.794 13 3 yes 1.579 7 11
1 39 LYS QB 17 no 60.0 0.8 2.604 336.413 333.809 15 7 yes 14.676 63 64
1 39 LYS QE 106 no 60.0 43.0 0.150 0.349 0.199 1 1 no 0.300 0 0
1 39 LYS QG 27 no 70.0 0.1 0.262 192.740 192.478 12 7 yes 12.426 45 48
1 40 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 LEU QD 104 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 ASP QB 78 no 75.0 50.5 0.011 0.023 0.011 3 0 no 0.412 0 0
1 42 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 MET QB 64 yes 80.0 57.6 0.376 0.652 0.276 6 5 yes 1.092 2 4
1 48 LEU QB 9 yes 100.0 99.0 1.062 1.073 0.011 17 6 no 0.000 0 0
1 48 LEU QD 3 no 70.0 64.2 4.859 7.569 2.710 23 13 yes 2.560 15 25
1 49 ASN QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 MET QB 97 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.176 0 0
1 52 MET QG 32 yes 95.0 91.3 1.319 1.444 0.126 11 1 yes 1.091 1 2
1 53 SER QB 59 no 100.0 100.0 0.307 0.307 0.000 6 1 no 0.000 0 0
1 54 VAL QG 14 no 85.0 86.6 8.625 9.955 1.330 15 4 yes 2.127 6 10
1 55 GLU QB 6 no 100.0 72.1 1.474 2.044 0.571 18 8 no 0.628 0 1
1 55 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 56 GLN QB 81 no 5.0 100.0 0.020 0.020 0.000 3 1 no 0.000 0 0
1 56 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 57 GLY QA 34 no 100.0 82.4 2.362 2.867 0.505 11 4 yes 1.118 2 15
1 58 LEU QB 2 no 80.0 93.3 2.998 3.214 0.216 23 12 no 0.730 0 7
1 58 LEU QD 4 no 75.0 86.9 5.690 6.546 0.856 20 11 yes 1.602 6 15
1 59 ARG QB 55 yes 90.0 97.5 1.008 1.033 0.026 7 4 no 0.628 0 1
1 59 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 59 ARG QG 83 no 95.0 44.7 0.037 0.083 0.046 3 2 no 0.100 0 0
1 60 ARG QB 69 no 55.0 2.1 0.039 1.916 1.876 5 3 yes 1.402 5 24
1 61 LEU QB 11 no 100.0 99.6 0.909 0.913 0.004 16 0 no 0.177 0 0
1 61 LEU QD 38 no 75.0 81.7 5.118 6.266 1.147 10 5 yes 1.577 5 10
1 62 ILE QG 5 yes 100.0 99.4 0.964 0.970 0.006 18 4 no 0.319 0 0
1 66 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 VAL QG 31 no 40.0 74.7 1.277 1.708 0.432 11 1 yes 2.017 8 29
1 69 PHE QB 44 yes 100.0 98.2 0.203 0.207 0.004 9 5 no 0.153 0 0
1 69 PHE QD 1 no 90.0 87.9 0.735 0.836 0.101 27 14 yes 1.283 1 1
1 69 PHE QE 35 no 95.0 90.5 15.112 16.690 1.578 11 5 yes 3.895 4 5
1 70 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 ARG QD 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 70 ARG QG 48 no 30.0 82.3 0.015 0.018 0.003 8 2 no 0.228 0 0
1 71 LEU QB 39 no 50.0 29.5 0.239 0.809 0.570 10 6 no 0.000 0 0
1 71 LEU QD 8 no 80.0 62.8 3.961 6.311 2.350 18 9 yes 2.143 18 20
1 72 GLN QB 77 no 20.0 31.6 0.063 0.199 0.136 3 0 yes 1.150 1 2
1 72 GLN QG 80 no 45.0 84.6 0.089 0.105 0.016 3 1 no 0.265 0 0
1 73 PRO QB 102 no 100.0 100.0 0.054 0.054 0.000 1 1 no 0.285 0 0
1 73 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 PRO QG 56 no 100.0 100.0 0.054 0.054 0.000 7 5 no 0.285 0 0
1 74 GLN QG 66 no 30.0 96.0 0.020 0.021 0.001 5 0 no 0.129 0 0
1 75 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 VAL QG 25 no 70.0 69.4 1.161 1.674 0.512 12 5 yes 1.724 13 19
1 79 LEU QB 41 no 80.0 99.1 0.007 0.007 0.000 9 2 no 0.169 0 0
1 79 LEU QD 12 no 70.0 82.6 3.029 3.668 0.640 16 4 yes 2.195 31 56
1 80 SER QB 85 no 80.0 58.1 0.128 0.221 0.093 2 0 no 0.786 0 3
1 81 ARG QB 20 no 25.0 29.7 0.037 0.123 0.087 13 6 no 0.783 0 3
1 81 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 82 LEU QB 29 yes 85.0 60.3 1.741 2.886 1.144 12 8 yes 2.024 10 11
1 82 LEU QD 37 no 65.0 32.5 1.258 3.875 2.617 10 5 yes 2.206 14 18
1 83 PRO QB 47 no 70.0 45.8 0.114 0.249 0.135 9 6 no 0.237 0 0
1 83 PRO QD 22 no 65.0 48.3 0.647 1.339 0.693 13 9 yes 1.161 1 8
1 83 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 88 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LEU QB 94 no 75.0 68.4 0.074 0.108 0.034 1 0 no 0.959 0 2
1 97 LEU QB 90 no 45.0 88.6 0.126 0.142 0.016 2 2 no 0.000 0 0
1 97 LEU QD 63 no 55.0 53.7 1.012 1.884 0.872 6 5 yes 1.721 4 7
1 100 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 100 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 106 ASN QB 60 yes 90.0 99.7 1.165 1.169 0.004 6 3 no 0.125 0 0
1 106 ASN QD 53 no 40.0 11.8 0.062 0.527 0.465 8 6 no 0.629 0 2
stop_
save_
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