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 |
|
|
602221 |
2n1w   |
25577 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.130
_Stereo_assign_list.Total_e_high_states 398.881
_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 15 MET QG 88 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.305 0 0
1 17 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 18 GLU QB 108 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.185 0 0
1 20 PRO QB 100 no 95.0 98.9 0.806 0.815 0.009 4 0 no 0.174 0 0
1 20 PRO QD 62 no 90.0 81.5 0.133 0.164 0.030 11 0 no 0.438 0 0
1 21 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 28 ASN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASN QD 99 no 100.0 100.0 0.026 0.026 0.000 4 0 no 0.546 0 1
1 29 ASN QD 102 no 100.0 0.0 0.000 0.010 0.010 4 2 no 0.233 0 0
1 31 HIS QB 33 no 100.0 99.9 8.070 8.082 0.012 17 3 no 0.233 0 0
1 32 ILE QG 72 no 100.0 100.0 1.563 1.563 0.000 9 1 no 0.035 0 0
1 33 ASN QB 15 no 100.0 99.9 5.884 5.889 0.005 25 11 no 0.109 0 0
1 33 ASN QD 11 no 100.0 99.2 3.483 3.513 0.030 26 9 no 0.216 0 0
1 34 LEU QB 35 no 100.0 100.0 0.976 0.976 0.000 17 6 no 0.026 0 0
1 34 LEU QD 22 no 100.0 0.0 0.000 0.004 0.004 20 6 no 0.149 0 0
1 35 LYS QB 31 no 100.0 100.0 3.850 3.850 0.000 18 6 no 0.019 0 0
1 35 LYS QE 36 no 100.0 99.9 2.692 2.696 0.004 17 8 no 0.093 0 0
1 35 LYS QG 16 no 100.0 99.8 8.452 8.465 0.013 23 5 no 0.141 0 0
1 36 VAL QG 2 no 100.0 100.0 61.290 61.294 0.003 64 14 no 0.083 0 0
1 38 GLY QA 17 no 100.0 99.9 1.225 1.226 0.001 23 8 no 0.060 0 0
1 39 GLN QB 52 no 100.0 100.0 0.158 0.158 0.000 13 3 no 0.018 0 0
1 39 GLN QE 13 no 100.0 98.4 1.982 2.014 0.032 26 13 no 0.287 0 0
1 40 ASP QB 74 no 100.0 100.0 4.638 4.640 0.002 9 3 no 0.075 0 0
1 41 GLY QA 89 no 100.0 100.0 0.686 0.686 0.000 6 1 no 0.000 0 0
1 42 SER QB 68 no 100.0 99.7 2.464 2.470 0.006 10 1 no 0.156 0 0
1 43 VAL QG 87 no 100.0 0.0 0.000 0.029 0.029 6 0 no 0.244 0 0
1 44 VAL QG 5 no 100.0 100.0 26.237 26.239 0.002 42 13 no 0.078 0 0
1 45 GLN QB 66 no 100.0 97.7 0.659 0.675 0.015 11 4 no 0.175 0 0
1 45 GLN QE 38 no 100.0 99.5 3.982 4.000 0.018 17 9 no 0.202 0 0
1 45 GLN QG 45 no 100.0 98.6 2.976 3.018 0.042 15 7 no 0.225 0 0
1 46 PHE QB 14 no 100.0 100.0 0.313 0.313 0.000 25 10 no 0.024 0 0
1 47 LYS QB 73 no 100.0 99.5 1.107 1.112 0.005 9 2 no 0.246 0 0
1 47 LYS QG 26 no 100.0 98.1 2.269 2.313 0.044 19 5 no 0.369 0 0
1 48 ILE QG 86 no 100.0 100.0 1.307 1.307 0.000 6 0 no 0.000 0 0
1 49 LYS QB 71 no 100.0 100.0 1.790 1.790 0.000 9 0 no 0.000 0 0
1 49 LYS QE 101 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.035 0 0
1 49 LYS QG 21 no 100.0 99.5 5.376 5.406 0.030 20 3 no 0.236 0 0
1 50 ARG QB 50 no 100.0 99.9 2.340 2.344 0.003 13 0 no 0.125 0 0
1 50 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
1 51 HIS QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 53 PRO QB 67 no 100.0 100.0 4.658 4.658 0.000 10 0 no 0.007 0 0
1 53 PRO QD 81 no 100.0 99.3 1.672 1.683 0.011 7 0 no 0.132 0 0
1 53 PRO QG 80 no 100.0 99.8 1.068 1.070 0.002 7 0 no 0.072 0 0
1 54 LEU QB 27 no 100.0 99.8 3.741 3.748 0.008 19 6 no 0.162 0 0
1 54 LEU QD 4 no 100.0 100.0 35.895 35.907 0.013 45 14 no 0.226 0 0
1 56 LYS QB 63 no 100.0 99.8 1.672 1.676 0.004 11 2 no 0.162 0 0
1 56 LYS QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 57 LEU QB 60 no 100.0 100.0 2.571 2.571 0.000 12 7 no 0.000 0 0
1 57 LEU QD 1 no 100.0 99.9 63.784 63.822 0.038 79 24 no 0.210 0 0
1 58 MET QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 61 TYR QB 9 no 100.0 99.0 1.821 1.840 0.019 27 9 no 0.210 0 0
1 62 CYS QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 76 no 100.0 99.6 5.129 5.151 0.022 8 0 no 0.208 0 0
1 63 GLU QG 55 no 100.0 99.2 2.275 2.292 0.017 12 0 no 0.196 0 0
1 64 ARG QB 61 no 100.0 99.7 0.807 0.809 0.002 12 8 no 0.078 0 0
1 64 ARG QD 10 no 100.0 98.3 1.493 1.519 0.026 27 12 no 0.223 0 0
1 65 GLN QB 34 no 100.0 99.9 4.331 4.334 0.003 17 6 no 0.079 0 0
1 65 GLN QE 18 no 100.0 98.0 1.450 1.480 0.029 23 12 no 0.178 0 0
1 67 LEU QB 43 no 100.0 100.0 3.587 3.589 0.002 16 7 no 0.074 0 0
1 67 LEU QD 70 no 0.0 0.0 0.000 0.007 0.007 10 4 no 0.125 0 0
1 68 SER QB 12 no 100.0 98.7 2.664 2.698 0.034 26 11 no 0.218 0 0
1 69 MET QB 32 no 100.0 98.6 3.691 3.743 0.052 17 2 no 0.327 0 0
1 70 ARG QB 59 no 100.0 100.0 1.333 1.333 0.000 12 5 no 0.000 0 0
1 71 GLN QB 28 no 100.0 99.6 8.329 8.364 0.035 19 8 no 0.218 0 0
1 71 GLN QE 37 no 90.0 71.5 0.078 0.109 0.031 17 9 no 0.192 0 0
1 71 GLN QG 65 no 100.0 96.2 0.826 0.859 0.033 11 3 no 0.249 0 0
1 72 ILE QG 7 no 100.0 100.0 6.205 6.205 0.000 29 8 no 0.040 0 0
1 73 ARG QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QG 82 no 100.0 100.0 0.767 0.767 0.000 7 1 no 0.050 0 0
1 74 PHE QB 19 no 100.0 99.7 2.094 2.100 0.006 22 6 no 0.121 0 0
1 75 ARG QB 20 no 100.0 99.9 2.013 2.015 0.002 21 3 no 0.066 0 0
1 75 ARG QD 54 no 100.0 99.8 1.722 1.724 0.003 13 6 no 0.141 0 0
1 75 ARG QG 29 no 100.0 99.8 0.228 0.228 0.000 18 1 no 0.067 0 0
1 76 PHE QB 39 no 100.0 100.0 1.595 1.596 0.001 16 1 no 0.063 0 0
1 77 ASP QB 64 no 95.0 80.8 0.071 0.088 0.017 11 3 no 0.357 0 0
1 78 GLY QA 78 no 100.0 99.6 1.185 1.189 0.004 8 6 no 0.139 0 0
1 79 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QE 30 no 100.0 99.8 4.804 4.815 0.012 18 6 no 0.132 0 0
1 79 GLN QG 57 no 100.0 99.2 0.531 0.536 0.004 12 3 no 0.139 0 0
1 80 PRO QB 83 no 100.0 99.7 0.185 0.185 0.000 6 0 no 0.060 0 0
1 80 PRO QD 94 no 100.0 100.0 0.163 0.163 0.000 4 0 no 0.000 0 0
1 80 PRO QG 93 no 100.0 97.9 0.306 0.312 0.007 4 0 no 0.177 0 0
1 81 ILE QG 41 no 100.0 100.0 1.178 1.178 0.000 16 4 no 0.000 0 0
1 82 ASN QB 49 no 100.0 99.2 3.928 3.958 0.030 13 0 no 0.169 0 0
1 82 ASN QD 40 no 100.0 98.4 1.223 1.243 0.020 16 3 no 0.221 0 0
1 83 GLU QB 79 no 100.0 100.0 0.085 0.085 0.000 7 0 no 0.007 0 0
1 83 GLU QG 48 no 100.0 99.4 1.656 1.665 0.009 13 0 no 0.184 0 0
1 85 ASP QB 8 no 100.0 97.7 2.930 3.001 0.070 27 5 no 0.326 0 0
1 87 PRO QB 42 no 100.0 99.9 0.463 0.464 0.001 16 6 no 0.059 0 0
1 87 PRO QG 44 no 100.0 99.9 2.461 2.464 0.003 15 3 no 0.093 0 0
1 89 GLN QB 51 no 100.0 99.5 4.068 4.090 0.021 13 1 no 0.204 0 0
1 89 GLN QE 92 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.236 0 0
1 90 LEU QB 77 no 100.0 100.0 0.898 0.898 0.000 8 3 no 0.012 0 0
1 90 LEU QD 58 no 0.0 0.0 0.000 0.001 0.001 12 4 no 0.068 0 0
1 92 MET QB 25 no 100.0 98.4 0.403 0.410 0.006 19 4 no 0.223 0 0
1 92 MET QG 24 no 100.0 99.7 6.919 6.938 0.019 19 3 no 0.198 0 0
1 93 GLU QG 91 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.161 0 0
1 95 GLU QB 90 no 100.0 100.0 1.101 1.101 0.000 5 2 no 0.046 0 0
1 95 GLU QG 46 no 100.0 95.1 0.630 0.663 0.032 14 6 no 0.309 0 0
1 96 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.061 0 0
1 98 ILE QG 56 no 100.0 99.9 3.152 3.153 0.002 12 3 no 0.074 0 0
1 100 VAL QG 3 no 100.0 99.8 28.164 28.219 0.055 63 18 no 0.298 0 0
1 101 PHE QB 69 no 100.0 100.0 0.785 0.785 0.000 10 2 no 0.000 0 0
1 102 GLN QB 47 no 100.0 99.6 1.601 1.607 0.007 14 8 no 0.129 0 0
1 102 GLN QE 6 no 100.0 99.1 0.842 0.850 0.008 31 16 no 0.204 0 0
1 102 GLN QG 53 no 100.0 99.8 3.166 3.171 0.005 13 6 no 0.110 0 0
1 103 GLN QB 110 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.065 0 0
1 103 GLN QE 23 no 100.0 98.3 0.616 0.626 0.010 19 3 no 0.315 0 0
stop_
save_
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