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 |
|
|
655693 |
7aep   |
34560 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7aep
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_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 2.403
_Stereo_assign_list.Total_e_high_states 271.617
_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 34 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 MET QG 95 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.115 0 0
1 41 PRO QB 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.112 0 0
1 47 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLU QG 92 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.112 0 0
1 48 ASN QB 76 no 100.0 0.0 0.000 0.008 0.008 4 4 no 0.219 0 0
1 48 ASN QD 57 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.318 0 0
1 49 PRO QD 62 no 100.0 98.4 0.601 0.611 0.009 8 4 no 0.219 0 0
1 50 PRO QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QG 90 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.103 0 0
1 51 ASN QB 79 no 100.0 98.9 2.176 2.199 0.023 3 0 no 0.363 0 0
1 51 ASN QD 8 no 95.0 79.1 0.653 0.826 0.173 22 0 no 0.392 0 0
1 52 HIS QB 69 no 100.0 100.0 4.624 4.624 0.000 6 0 no 0.059 0 0
1 53 ILE QG 17 no 100.0 98.4 2.097 2.131 0.034 18 4 no 0.220 0 0
1 54 LEU QB 19 no 100.0 95.6 1.898 1.986 0.088 17 4 no 0.334 0 0
1 54 LEU QD 5 no 100.0 100.0 33.189 33.205 0.016 37 13 no 0.151 0 0
1 55 PHE QB 24 no 100.0 100.0 1.315 1.315 0.000 16 0 no 0.013 0 0
1 56 LEU QB 33 no 100.0 99.4 1.410 1.419 0.009 15 4 no 0.349 0 0
1 56 LEU QD 6 no 100.0 99.6 18.425 18.499 0.074 34 8 no 0.299 0 0
1 58 ASN QB 10 no 100.0 89.1 1.209 1.356 0.147 22 7 no 0.330 0 0
1 58 ASN QD 55 no 95.0 56.5 0.051 0.091 0.040 9 4 no 0.334 0 0
1 59 LEU QB 28 no 100.0 96.2 0.251 0.261 0.010 16 7 no 0.331 0 0
1 59 LEU QD 2 no 100.0 100.0 41.491 41.510 0.019 47 15 no 0.269 0 0
1 60 PRO QB 38 no 100.0 99.5 2.601 2.614 0.012 13 0 no 0.219 0 0
1 60 PRO QD 12 no 100.0 100.0 0.419 0.419 0.000 21 11 no 0.026 0 0
1 60 PRO QG 64 no 100.0 95.6 0.831 0.869 0.038 7 1 no 0.242 0 0
1 62 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QB 75 no 100.0 98.2 0.201 0.205 0.004 4 2 no 0.075 0 0
1 64 ASN QD 35 yes 100.0 100.0 0.105 0.105 0.000 14 2 no 0.000 0 0
1 65 GLU QB 70 no 0.0 0.0 0.000 0.011 0.011 6 2 no 0.136 0 0
1 65 GLU QG 16 no 100.0 94.1 2.566 2.726 0.160 18 3 no 0.307 0 0
1 67 MET QB 31 no 100.0 99.6 4.891 4.910 0.019 15 3 no 0.144 0 0
1 67 MET QG 45 no 100.0 0.0 0.000 0.012 0.012 12 2 no 0.127 0 0
1 68 LEU QB 22 no 100.0 97.1 1.330 1.370 0.039 17 8 no 0.339 0 0
1 68 LEU QD 29 no 95.0 0.0 0.000 0.014 0.014 16 8 no 0.117 0 0
1 69 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.022 0 0
1 71 LEU QB 21 no 100.0 97.9 4.345 4.436 0.091 17 8 no 0.214 0 0
1 71 LEU QD 3 no 100.0 99.4 14.991 15.087 0.096 47 18 no 0.276 0 0
1 72 PHE QB 27 no 85.0 18.2 0.008 0.042 0.034 16 6 no 0.216 0 0
1 73 ASN QB 39 no 100.0 99.8 0.581 0.582 0.001 13 1 no 0.043 0 0
1 73 ASN QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 74 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLN QE 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 75 PHE QB 43 no 100.0 97.2 0.745 0.767 0.022 12 1 no 0.159 0 0
1 76 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 76 PRO QD 78 no 100.0 99.7 0.470 0.471 0.001 3 0 no 0.119 0 0
1 76 PRO QG 77 no 100.0 99.5 0.670 0.674 0.003 3 0 no 0.094 0 0
1 77 GLY QA 37 no 100.0 98.0 3.327 3.396 0.069 14 8 no 0.305 0 0
1 78 PHE QB 48 no 100.0 100.0 1.316 1.316 0.000 10 1 no 0.000 0 0
1 79 LYS QB 44 no 100.0 98.8 2.977 3.014 0.037 12 2 no 0.334 0 0
1 79 LYS QG 63 no 100.0 96.1 1.338 1.393 0.055 7 1 no 0.226 0 0
1 80 GLU QB 80 no 95.0 96.6 0.892 0.924 0.032 3 1 no 0.389 0 0
1 80 GLU QG 74 no 0.0 0.0 0.000 0.011 0.011 4 0 no 0.238 0 0
1 81 VAL QG 9 no 100.0 0.0 0.000 0.003 0.003 22 6 no 0.078 0 0
1 82 ARG QB 34 no 100.0 95.4 0.670 0.703 0.032 15 6 no 0.220 0 0
1 82 ARG QD 61 no 100.0 0.0 0.000 0.026 0.026 8 4 no 0.234 0 0
1 82 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QB 51 no 100.0 100.0 0.837 0.837 0.000 10 3 no 0.000 0 0
1 83 LEU QD 7 no 100.0 99.6 13.188 13.243 0.055 27 10 no 0.233 0 0
1 84 VAL QG 68 no 0.0 0.0 0.000 0.009 0.009 6 0 no 0.141 0 0
1 87 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ARG QD 73 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.444 0 0
1 87 ARG QG 72 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.147 0 0
1 88 HIS QB 42 no 100.0 99.8 2.740 2.745 0.005 12 0 no 0.106 0 0
1 89 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.058 0 0
1 92 PHE QB 20 no 100.0 99.6 4.530 4.548 0.018 17 7 no 0.234 0 0
1 93 VAL QG 1 no 100.0 99.8 45.397 45.482 0.085 59 18 no 0.333 0 0
1 94 GLU QG 25 no 100.0 97.6 1.864 1.910 0.046 16 3 no 0.239 0 0
1 95 PHE QB 30 no 100.0 98.4 0.482 0.491 0.008 15 3 no 0.129 0 0
1 96 ASP QB 60 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.088 0 0
1 97 ASN QB 65 no 100.0 98.2 1.255 1.277 0.022 7 4 no 0.334 0 0
1 97 ASN QD 15 no 100.0 91.0 0.026 0.028 0.003 19 12 no 0.168 0 0
1 98 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 99 VAL QG 46 no 100.0 98.0 3.654 3.729 0.074 12 4 no 0.206 0 0
1 100 GLN QB 26 no 100.0 100.0 1.042 1.042 0.000 16 5 no 0.000 0 0
1 100 GLN QE 23 no 95.0 44.9 0.001 0.002 0.001 17 12 no 0.105 0 0
1 100 GLN QG 41 no 100.0 95.0 1.458 1.535 0.077 13 8 no 0.305 0 0
1 102 GLY QA 40 no 100.0 100.0 0.421 0.421 0.000 13 4 no 0.007 0 0
1 105 ARG QB 32 no 100.0 98.6 0.908 0.921 0.013 15 4 no 0.161 0 0
1 105 ARG QD 13 no 100.0 97.6 0.626 0.641 0.016 20 5 no 0.151 0 0
1 105 ARG QG 52 no 100.0 99.0 3.543 3.579 0.036 10 4 no 0.255 0 0
1 108 LEU QD 4 no 100.0 99.7 16.038 16.091 0.053 38 13 no 0.183 0 0
1 109 GLN QB 49 no 100.0 97.1 2.002 2.062 0.061 10 2 no 0.286 0 0
1 109 GLN QE 18 no 60.0 41.8 0.025 0.060 0.035 18 5 no 0.208 0 0
1 109 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 GLY QA 58 no 100.0 98.2 4.081 4.157 0.076 8 1 no 0.330 0 0
1 111 PHE QB 11 no 100.0 99.3 1.793 1.806 0.013 21 8 no 0.237 0 0
1 112 LYS QB 71 no 100.0 100.0 1.282 1.283 0.001 5 0 no 0.089 0 0
1 112 LYS QG 67 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.393 0 0
1 113 ILE QG 50 no 100.0 100.0 0.248 0.248 0.000 10 3 no 0.013 0 0
1 115 GLN QE 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASN QB 14 no 100.0 99.2 4.372 4.409 0.036 20 6 no 0.203 0 0
1 117 ASN QD 99 no 100.0 0.0 0.000 0.003 0.003 2 2 no 0.191 0 0
1 119 MET QB 36 no 95.0 99.4 0.411 0.413 0.003 14 5 no 0.180 0 0
1 120 LYS QB 54 no 75.0 78.0 0.350 0.449 0.099 9 2 no 0.387 0 0
1 120 LYS QG 98 no 90.0 97.9 1.023 1.046 0.022 2 1 no 0.334 0 0
1 122 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 123 PHE QB 53 no 100.0 99.2 0.951 0.959 0.008 9 1 no 0.153 0 0
stop_
save_
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