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 |
|
|
616633 |
5sxy   |
30153 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5sxy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.136
_Stereo_assign_list.Total_e_high_states 208.801
_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 QB 122 no 25.0 94.3 0.109 0.116 0.007 2 1 no 0.296 0 0
1 2 GLU QB 111 no 35.0 97.3 0.237 0.244 0.007 13 2 no 0.296 0 0
1 3 PRO QB 98 no 30.0 88.9 0.121 0.136 0.015 19 7 no 0.307 0 0
1 3 PRO QD 103 no 100.0 0.0 0.000 0.000 0.000 17 5 no 0.000 0 0
1 3 PRO QG 118 no 30.0 59.0 0.057 0.097 0.040 11 5 no 0.334 0 0
1 7 SER QB 80 no 100.0 97.6 0.764 0.782 0.019 23 7 no 0.427 0 0
1 8 GLY QA 41 no 100.0 100.0 3.089 3.090 0.001 33 13 no 0.090 0 0
1 9 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 ASP QB 63 no 20.0 59.5 0.007 0.012 0.005 27 6 no 0.123 0 0
1 11 VAL QG 13 no 100.0 100.0 5.676 5.676 0.001 49 14 no 0.055 0 0
1 12 PRO QB 79 no 100.0 99.9 1.686 1.688 0.001 24 15 no 0.112 0 0
1 12 PRO QD 23 no 100.0 99.7 0.727 0.729 0.002 42 23 no 0.126 0 0
1 12 PRO QG 74 no 100.0 99.6 0.955 0.959 0.004 25 18 no 0.144 0 0
1 13 ARG QB 56 no 100.0 99.4 3.638 3.661 0.023 29 14 no 0.275 0 0
1 13 ARG QG 76 no 85.0 99.9 2.205 2.208 0.003 24 9 no 0.151 0 0
1 14 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 21 9 no 0.000 0 0
1 14 LEU QD 101 no 100.0 99.2 0.452 0.455 0.003 19 10 no 0.122 0 0
1 15 PRO QB 78 no 95.0 100.0 0.664 0.664 0.000 24 15 no 0.000 0 0
1 15 PRO QD 12 no 100.0 99.9 1.533 1.534 0.001 52 31 no 0.088 0 0
1 15 PRO QG 43 no 95.0 99.5 3.094 3.109 0.015 33 15 no 0.274 0 0
1 16 ARG QB 93 no 35.0 80.6 0.014 0.017 0.003 21 6 no 0.126 0 0
1 16 ARG QG 97 no 25.0 93.9 0.201 0.214 0.013 19 4 no 0.177 0 0
1 17 GLY QA 102 no 100.0 99.0 1.278 1.292 0.014 18 5 no 0.177 0 0
1 18 VAL QG 6 no 100.0 100.0 6.991 6.993 0.002 60 24 no 0.126 0 0
1 19 ARG QB 70 no 10.0 100.0 0.003 0.003 0.000 26 13 no 0.000 0 0
1 19 ARG QD 77 no 95.0 98.8 2.303 2.331 0.028 24 12 no 0.366 0 0
1 19 ARG QG 82 no 100.0 100.0 0.000 0.000 0.000 23 9 no 0.022 0 0
1 20 LEU QB 60 no 100.0 99.5 0.442 0.444 0.002 28 9 no 0.107 0 0
1 20 LEU QD 71 no 100.0 100.0 2.696 2.696 0.000 26 15 no 0.000 0 0
1 21 ARG QB 65 no 100.0 100.0 0.856 0.856 0.000 27 10 no 0.000 0 0
1 21 ARG QG 51 no 100.0 99.9 3.026 3.030 0.004 30 9 no 0.188 0 0
1 22 PHE QB 92 no 100.0 0.0 0.000 0.000 0.000 21 0 no 0.070 0 0
1 23 ASP QB 22 no 100.0 99.8 1.746 1.750 0.004 42 10 no 0.171 0 0
1 24 GLU QB 106 no 80.0 100.0 0.201 0.201 0.000 16 5 no 0.006 0 0
1 24 GLU QG 81 no 100.0 99.4 1.449 1.458 0.009 23 8 no 0.318 0 0
1 25 VAL QG 18 no 100.0 99.4 2.564 2.579 0.014 44 12 no 0.318 0 0
1 26 ARG QB 38 no 100.0 41.6 0.083 0.201 0.117 35 10 yes 1.081 2 2
1 26 ARG QG 55 no 100.0 100.0 1.105 1.105 0.000 29 11 no 0.081 0 0
1 27 ASN QB 69 no 55.0 55.1 0.012 0.022 0.010 26 8 no 0.214 0 0
1 27 ASN QD 120 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 28 LYS QB 85 no 100.0 99.4 1.297 1.304 0.007 23 10 no 0.181 0 0
1 28 LYS QD 73 no 35.0 80.3 0.031 0.039 0.008 25 14 no 0.201 0 0
1 28 LYS QE 113 no 100.0 0.0 0.000 0.004 0.004 13 11 no 0.168 0 0
1 29 HIS QB 32 no 100.0 100.0 3.162 3.163 0.001 38 19 no 0.048 0 0
1 30 VAL QG 11 no 100.0 100.0 23.203 23.205 0.002 52 18 no 0.103 0 0
1 31 LEU QB 29 no 100.0 99.9 3.886 3.888 0.002 39 13 no 0.133 0 0
1 34 PRO QB 48 no 100.0 100.0 0.362 0.362 0.000 31 16 no 0.000 0 0
1 34 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 37 16 no 0.000 0 0
1 34 PRO QG 61 no 100.0 100.0 0.000 0.000 0.000 28 15 no 0.081 0 0
1 35 GLU QB 88 no 100.0 98.4 0.439 0.446 0.007 22 3 no 0.375 0 0
1 36 ARG QB 59 no 5.0 99.7 0.093 0.093 0.000 28 9 no 0.040 0 0
1 36 ARG QG 57 no 75.0 99.1 1.067 1.077 0.010 28 8 no 0.242 0 0
1 38 PHE QB 42 no 95.0 99.9 2.259 2.261 0.002 33 14 no 0.133 0 0
1 39 ASP QB 108 no 60.0 97.1 0.342 0.353 0.010 15 7 no 0.201 0 0
1 40 LEU QB 36 no 60.0 97.4 0.046 0.048 0.001 36 19 no 0.067 0 0
1 40 LEU QD 17 no 100.0 99.9 4.968 4.974 0.006 46 18 no 0.183 0 0
1 41 ASP QB 109 no 100.0 100.0 0.031 0.031 0.000 14 3 no 0.298 0 0
1 42 ASP QB 96 no 70.0 78.4 0.107 0.136 0.029 19 3 no 0.298 0 0
1 43 ASN QB 90 no 95.0 72.4 0.001 0.001 0.000 22 6 no 0.088 0 0
1 43 ASN QD 117 no 70.0 99.9 0.269 0.269 0.000 12 7 no 0.073 0 0
1 45 VAL QG 7 no 100.0 99.2 1.203 1.212 0.010 57 18 no 0.150 0 0
1 47 VAL QG 62 no 100.0 99.6 1.755 1.762 0.007 27 3 no 0.116 0 0
1 48 LEU QB 84 no 100.0 96.5 0.025 0.026 0.001 23 10 no 0.405 0 0
1 48 LEU QD 26 no 100.0 99.9 4.921 4.926 0.005 41 15 no 0.130 0 0
1 49 LYS QB 58 no 100.0 99.9 2.887 2.890 0.003 28 9 no 0.134 0 0
1 49 LYS QE 100 no 55.0 99.7 2.860 2.868 0.008 19 10 no 0.227 0 0
1 49 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 20 10 no 0.000 0 0
1 50 LEU QB 75 no 95.0 100.0 0.636 0.636 0.000 24 7 no 0.000 0 0
1 50 LEU QD 67 no 90.0 92.7 0.162 0.175 0.013 26 6 no 0.136 0 0
1 51 VAL QG 28 no 100.0 100.0 13.606 13.607 0.001 39 11 no 0.111 0 0
1 52 ASP QB 114 no 100.0 100.0 0.001 0.001 0.000 12 0 no 0.060 0 0
1 53 GLY QA 45 no 100.0 99.3 3.228 3.250 0.022 32 4 no 0.275 0 0
1 54 ARG QB 87 no 100.0 99.8 0.290 0.291 0.001 22 3 no 0.105 0 0
1 55 ASN QB 31 no 100.0 100.0 0.342 0.342 0.000 38 19 no 0.000 0 0
1 55 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 23 10 no 0.000 0 0
1 57 VAL QG 4 no 100.0 100.0 11.650 11.654 0.005 70 28 no 0.162 0 0
1 58 SER QB 66 no 80.0 98.7 0.112 0.113 0.001 26 3 no 0.121 0 0
1 59 GLN QB 37 no 100.0 100.0 0.524 0.524 0.000 35 7 no 0.046 0 0
1 59 GLN QE 115 no 100.0 0.0 0.000 0.003 0.003 12 2 no 0.132 0 0
1 60 ILE QG 33 no 100.0 100.0 1.322 1.323 0.001 37 12 no 0.075 0 0
1 62 GLN QE 112 no 100.0 99.9 1.213 1.215 0.001 13 11 no 0.121 0 0
1 62 GLN QG 47 no 40.0 99.8 0.079 0.079 0.000 31 12 no 0.046 0 0
1 63 ILE QG 105 no 100.0 100.0 0.263 0.263 0.000 16 1 no 0.005 0 0
1 64 LEU QB 21 no 95.0 95.1 0.385 0.405 0.020 42 10 no 0.448 0 0
1 64 LEU QD 54 no 100.0 91.1 0.139 0.152 0.014 29 9 no 0.261 0 0
1 65 GLY QA 16 no 100.0 99.0 1.205 1.217 0.012 46 17 no 0.261 0 0
1 66 GLN QB 40 no 100.0 100.0 6.144 6.144 0.001 33 6 no 0.059 0 0
1 66 GLN QE 123 no 15.0 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 66 GLN QG 64 no 100.0 99.1 0.424 0.428 0.004 27 7 no 0.115 0 0
1 68 TYR QB 49 no 100.0 99.8 3.063 3.068 0.005 30 1 no 0.137 0 0
1 69 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 71 ASP QB 14 no 100.0 99.4 0.531 0.535 0.003 49 16 no 0.114 0 0
1 72 PRO QB 50 no 95.0 100.0 0.076 0.076 0.000 30 7 no 0.017 0 0
1 72 PRO QD 10 no 100.0 99.5 3.437 3.454 0.017 53 23 no 0.185 0 0
1 72 PRO QG 91 no 90.0 80.4 0.392 0.487 0.095 22 11 no 0.974 0 2
1 74 ILE QG 35 no 90.0 47.0 0.048 0.103 0.055 36 8 no 0.752 0 2
1 75 ILE QG 27 no 55.0 99.8 0.196 0.196 0.000 39 4 no 0.063 0 0
1 76 GLU QG 30 no 100.0 94.5 1.010 1.068 0.059 38 7 no 0.446 0 0
1 78 ASP QB 24 no 100.0 99.5 1.205 1.211 0.006 41 0 no 0.174 0 0
1 79 ILE QG 19 no 100.0 99.9 0.927 0.929 0.001 43 7 no 0.092 0 0
1 80 LEU QB 52 no 100.0 100.0 0.251 0.251 0.000 30 16 no 0.033 0 0
1 80 LEU QD 2 no 100.0 99.8 14.224 14.255 0.031 75 29 no 0.446 0 0
1 81 PRO QB 44 no 100.0 100.0 1.350 1.350 0.000 33 16 no 0.047 0 0
1 81 PRO QD 9 no 100.0 100.0 2.031 2.031 0.001 54 27 no 0.075 0 0
1 81 PRO QG 39 no 100.0 99.2 1.077 1.086 0.009 35 15 no 0.181 0 0
1 82 MET QB 25 no 80.0 98.2 0.521 0.530 0.010 41 7 no 0.183 0 0
1 83 LEU QB 20 no 100.0 100.0 1.225 1.226 0.000 43 14 no 0.054 0 0
1 83 LEU QD 1 no 100.0 100.0 8.875 8.878 0.003 82 32 no 0.105 0 0
1 86 LEU QB 15 no 25.0 81.8 0.006 0.007 0.001 47 19 no 0.151 0 0
1 86 LEU QD 8 no 100.0 100.0 11.839 11.841 0.002 56 22 no 0.090 0 0
1 88 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 9 5 no 0.025 0 0
1 88 GLN QG 46 no 90.0 100.0 0.013 0.013 0.000 31 6 no 0.000 0 0
1 89 LYS QB 86 no 20.0 100.0 0.017 0.017 0.000 23 11 no 0.000 0 0
1 89 LYS QD 99 no 100.0 0.0 0.000 0.000 0.000 19 10 no 0.000 0 0
1 89 LYS QG 53 no 100.0 100.0 0.647 0.647 0.000 29 7 no 0.000 0 0
1 90 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 26 7 no 0.000 0 0
1 90 ARG QD 116 no 40.0 92.5 0.081 0.088 0.007 12 6 no 0.363 0 0
1 91 VAL QG 3 no 100.0 100.0 6.792 6.792 0.000 72 24 no 0.000 0 0
1 92 LEU QD 5 no 90.0 87.3 0.646 0.741 0.094 62 21 no 0.805 0 3
1 93 GLU QB 104 no 25.0 54.8 0.002 0.003 0.001 16 1 no 0.085 0 0
1 93 GLU QG 110 no 15.0 18.6 0.029 0.157 0.128 14 5 no 0.578 0 5
1 94 ARG QB 89 no 20.0 97.2 0.217 0.223 0.006 22 6 no 0.201 0 0
1 94 ARG QD 72 no 5.0 46.6 0.010 0.021 0.011 25 8 no 0.439 0 0
stop_
save_
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