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 |
|
|
596483 |
2n5a   |
25702 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5a
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 100
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 28.0
_Stereo_assign_list.Deassign_count 28
_Stereo_assign_list.Deassign_percentage 28.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.808
_Stereo_assign_list.Total_e_high_states 300.227
_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 MET QG 87 no 60.0 9.5 0.127 1.339 1.212 2 0 yes 1.682 10 24
1 2 VAL QG 2 no 100.0 99.9 28.428 28.463 0.035 23 6 no 0.182 0 0
1 4 GLN QB 28 yes 100.0 96.6 0.574 0.595 0.020 9 2 no 0.301 0 0
1 4 GLN QE 52 no 30.0 47.6 0.042 0.088 0.046 6 4 no 0.301 0 0
1 5 PHE QB 12 yes 100.0 99.4 1.597 1.606 0.010 13 2 no 0.178 0 0
1 6 LYS QB 86 no 50.0 42.0 0.009 0.020 0.012 2 0 no 0.218 0 0
1 9 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 GLU QB 64 no 100.0 97.6 0.256 0.262 0.006 4 0 no 0.131 0 0
1 10 GLU QG 40 no 45.0 9.5 0.078 0.815 0.738 7 1 yes 1.262 9 12
1 11 PHE QB 63 no 100.0 99.1 1.076 1.086 0.010 4 0 no 0.227 0 0
1 12 ASP QB 49 no 65.0 29.6 0.143 0.482 0.339 6 1 yes 1.008 1 9
1 13 SER QB 75 no 70.0 3.5 0.012 0.347 0.335 3 0 yes 0.790 0 14
1 15 ILE QG 27 no 100.0 97.9 2.191 2.238 0.047 9 1 no 0.247 0 0
1 17 GLN QB 18 yes 80.0 55.9 0.879 1.574 0.695 12 4 yes 1.056 1 7
1 17 GLN QE 36 yes 100.0 93.7 0.605 0.646 0.041 8 3 no 0.122 0 0
1 18 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 LYS QB 72 no 100.0 100.0 2.135 2.135 0.000 4 2 no 0.021 0 0
1 19 LYS QD 99 yes 75.0 64.6 0.287 0.445 0.157 1 0 no 0.972 0 4
1 19 LYS QG 78 yes 90.0 85.6 0.747 0.873 0.126 3 1 no 0.216 0 0
1 20 LEU QB 29 yes 100.0 97.1 3.273 3.371 0.098 9 3 no 0.156 0 0
1 20 LEU QD 13 no 100.0 80.8 4.143 5.128 0.985 13 6 no 0.400 0 0
1 21 VAL QG 35 no 90.0 81.0 4.041 4.991 0.950 8 3 yes 2.158 7 11
1 22 VAL QG 62 no 85.0 82.4 3.671 4.456 0.785 4 0 yes 2.351 3 5
1 23 VAL QG 24 no 100.0 84.2 2.130 2.528 0.398 10 2 yes 0.684 0 20
1 25 PHE QB 9 no 95.0 98.3 0.470 0.479 0.008 14 4 no 0.167 0 0
1 26 TYR QB 50 no 100.0 100.0 0.415 0.415 0.000 6 2 no 0.000 0 0
1 29 TRP QB 47 no 100.0 100.0 0.172 0.172 0.000 6 0 no 0.000 0 0
1 30 CYS QB 46 no 5.0 2.4 0.000 0.002 0.002 6 0 no 0.198 0 0
1 33 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 35 MET QB 98 no 100.0 99.1 2.271 2.292 0.022 1 0 no 0.202 0 0
1 35 MET QG 97 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.020 0 0
1 36 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 MET QB 45 no 100.0 98.6 1.970 1.999 0.029 6 0 no 0.226 0 0
1 41 GLU QB 84 no 50.0 60.5 0.935 1.544 0.609 2 0 yes 1.204 7 9
1 41 GLU QG 95 no 50.0 31.3 0.252 0.807 0.555 1 0 yes 1.481 8 10
1 42 LYS QB 74 yes 80.0 18.7 0.185 0.991 0.806 3 0 yes 1.681 5 10
1 43 PHE QB 44 no 55.0 17.0 0.496 2.923 2.427 6 0 yes 1.703 18 18
1 44 SER QB 43 no 60.0 42.1 1.264 3.000 1.736 7 2 yes 1.789 24 24
1 45 GLU QB 71 yes 90.0 92.1 0.241 0.261 0.021 4 2 no 0.250 0 0
1 45 GLU QG 89 no 90.0 67.6 0.081 0.120 0.039 2 1 no 0.687 0 5
1 46 GLN QB 68 yes 95.0 92.8 0.333 0.359 0.026 4 1 no 0.718 0 1
1 46 GLN QG 83 no 55.0 56.3 0.047 0.083 0.036 2 0 no 0.902 0 2
1 47 TYR QB 94 yes 100.0 95.5 0.177 0.185 0.008 1 0 no 0.130 0 0
1 48 PRO QB 70 yes 100.0 10.1 0.302 2.972 2.671 4 2 no 0.049 0 0
1 49 GLN QB 33 no 95.0 80.8 0.150 0.186 0.036 8 2 no 0.361 0 0
1 49 GLN QE 77 no 50.0 71.7 0.528 0.736 0.208 3 1 yes 1.446 9 9
1 49 GLN QG 82 no 55.0 65.9 0.426 0.647 0.221 2 0 yes 1.153 10 11
1 51 ASP QB 23 yes 100.0 92.6 0.714 0.771 0.057 11 4 no 0.654 0 1
1 52 PHE QB 17 no 100.0 99.5 0.331 0.333 0.002 12 4 no 0.087 0 0
1 53 TYR QB 8 no 100.0 95.8 0.558 0.582 0.025 15 3 no 0.241 0 0
1 54 LYS QB 22 no 40.0 3.0 0.055 1.852 1.797 11 4 yes 1.583 16 20
1 55 LEU QB 61 yes 100.0 100.0 2.664 2.665 0.001 4 0 no 0.071 0 0
1 55 LEU QD 5 no 100.0 99.5 22.220 22.334 0.114 19 6 no 0.223 0 0
1 56 ASP QB 26 no 70.0 23.7 0.151 0.637 0.486 9 1 yes 1.213 5 14
1 57 VAL QG 55 no 75.0 43.8 1.405 3.205 1.801 5 0 yes 1.639 15 16
1 58 ASP QB 67 no 100.0 100.0 0.232 0.232 0.000 4 1 no 0.000 0 0
1 59 GLU QB 73 no 100.0 100.0 0.098 0.098 0.000 3 0 no 0.527 0 4
1 60 LEU QB 31 yes 100.0 100.0 0.824 0.824 0.000 8 1 no 0.007 0 0
1 61 GLY QA 38 no 10.0 100.0 0.002 0.002 0.000 7 0 no 0.000 0 0
1 62 ASP QB 54 no 40.0 24.1 0.015 0.063 0.047 5 0 no 0.396 0 0
1 63 VAL QG 30 yes 100.0 99.8 3.360 3.366 0.006 8 0 no 0.159 0 0
1 65 GLN QB 76 no 85.0 79.1 0.694 0.878 0.184 3 1 yes 1.001 1 5
1 66 LYS QB 66 yes 100.0 99.4 1.670 1.679 0.010 4 1 no 0.124 0 0
1 66 LYS QG 57 yes 100.0 97.6 0.152 0.156 0.004 5 2 no 0.150 0 0
1 67 ASN QB 7 no 100.0 86.9 0.395 0.455 0.059 16 11 no 0.306 0 0
1 67 ASN QD 14 yes 85.0 27.7 0.754 2.728 1.973 13 7 yes 0.712 0 35
1 68 GLU QB 56 no 70.0 46.9 0.868 1.851 0.983 5 2 yes 1.371 14 28
1 69 VAL QG 1 no 100.0 99.3 35.324 35.557 0.233 33 11 yes 0.582 0 13
1 70 SER QB 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 72 MET QB 88 no 55.0 50.0 0.037 0.075 0.037 2 1 no 0.395 0 0
1 73 PRO QB 42 no 100.0 99.4 1.187 1.194 0.007 7 2 no 0.179 0 0
1 73 PRO QG 81 no 95.0 97.4 2.986 3.065 0.079 2 0 no 0.636 0 2
1 75 LEU QB 41 yes 100.0 98.0 1.470 1.500 0.030 7 2 no 0.186 0 0
1 75 LEU QD 16 no 100.0 92.2 11.297 12.249 0.951 12 3 no 0.291 0 0
1 76 LEU QB 11 no 95.0 90.6 0.094 0.104 0.010 13 2 no 0.436 0 0
1 76 LEU QD 19 no 100.0 93.3 27.771 29.761 1.990 12 9 yes 1.542 16 16
1 77 LEU QB 34 yes 100.0 97.4 0.495 0.508 0.013 8 3 no 0.156 0 0
1 77 LEU QD 3 no 100.0 99.9 29.880 29.920 0.040 21 5 no 0.238 0 0
1 78 PHE QB 32 yes 100.0 99.1 0.588 0.594 0.005 8 2 no 0.086 0 0
1 79 LYS QB 69 yes 100.0 96.7 2.972 3.074 0.102 4 2 no 0.791 0 3
1 80 ASN QB 21 no 70.0 43.2 0.851 1.969 1.117 11 4 yes 1.746 9 12
1 80 ASN QD 58 no 30.0 45.9 1.731 3.774 2.043 5 5 no 0.791 0 3
1 81 GLY QA 10 no 100.0 98.9 3.859 3.904 0.045 13 1 no 0.247 0 0
1 82 LYS QB 48 no 70.0 50.1 0.230 0.459 0.229 6 1 no 0.866 0 6
1 82 LYS QG 92 no 10.0 99.8 0.004 0.004 0.000 1 0 no 0.014 0 0
1 83 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 83 GLU QG 25 yes 100.0 98.9 2.832 2.864 0.032 9 1 no 0.224 0 0
1 84 VAL QG 4 no 100.0 95.0 19.755 20.787 1.032 21 7 no 0.175 0 0
1 86 LYS QB 60 no 65.0 10.2 0.011 0.109 0.098 4 0 no 0.479 0 0
1 88 VAL QG 80 no 20.0 59.7 0.314 0.525 0.212 2 0 yes 1.891 3 3
1 89 GLY QA 39 no 100.0 100.0 0.191 0.191 0.000 7 1 no 0.000 0 0
1 91 ASN QB 20 yes 100.0 97.3 1.641 1.687 0.046 11 4 no 0.291 0 0
1 91 ASN QD 37 yes 100.0 99.7 2.516 2.522 0.006 8 6 no 0.110 0 0
1 92 PRO QD 51 no 100.0 99.0 3.811 3.850 0.039 6 3 no 0.250 0 0
1 96 LYS QB 53 no 65.0 46.5 2.557 5.494 2.937 5 0 yes 3.027 37 59
1 97 GLN QB 91 no 100.0 100.0 0.019 0.019 0.000 1 0 no 0.388 0 0
1 97 GLN QE 79 no 55.0 88.3 0.103 0.116 0.014 2 0 no 0.488 0 0
1 99 ILE QG 59 no 85.0 81.1 2.202 2.714 0.512 4 0 yes 1.875 3 3
1 102 ASN QB 15 yes 75.0 78.8 1.058 1.343 0.285 13 8 no 0.935 0 5
1 102 ASN QD 6 yes 75.0 68.3 1.313 1.921 0.608 18 6 yes 1.230 5 10
stop_
save_
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