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 |
|
|
409914 |
1zu2   |
6626 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1zu2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_Stereo_assign_list.Swap_count 27
_Stereo_assign_list.Swap_percentage 19.6
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 6.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 13.624
_Stereo_assign_list.Total_e_high_states 232.311
_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 7 ASP QB 132 no 80.0 99.9 0.596 0.597 0.001 1 0 no 0.098 0 0
1 9 GLU QB 131 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.030 0 0
1 11 GLU QG 99 no 5.0 91.5 0.006 0.006 0.001 2 0 no 0.078 0 0
1 14 ARG QB 62 no 95.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 14 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ILE QG 138 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 LEU QD 22 no 100.0 100.0 7.812 7.812 0.000 5 0 no 0.034 0 0
1 17 LEU QD 13 no 100.0 100.0 5.721 5.721 0.000 8 1 no 0.014 0 0
1 18 PHE QB 27 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 19 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 GLN QG 37 yes 100.0 99.9 0.587 0.587 0.000 4 1 no 0.062 0 0
1 22 ARG QG 72 no 40.0 100.0 0.006 0.006 0.000 3 1 no 0.000 0 0
1 23 GLN QG 129 no 15.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 24 ASP QB 61 no 50.0 73.4 0.001 0.001 0.000 3 0 no 0.049 0 0
1 26 GLU QB 60 yes 100.0 99.5 0.366 0.368 0.002 3 0 no 0.135 0 0
1 26 GLU QG 32 no 65.0 61.6 0.565 0.918 0.353 4 0 no 0.980 0 8
1 27 ASN QB 128 no 85.0 38.7 0.000 0.000 0.000 1 0 no 0.091 0 0
1 27 ASN QD 59 no 60.0 50.5 0.766 1.519 0.753 3 0 yes 1.563 12 20
1 29 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 32 ASN QB 97 no 100.0 100.0 0.083 0.083 0.000 2 0 no 0.738 0 1
1 33 PRO QB 57 no 40.0 98.5 0.010 0.010 0.000 3 0 no 0.035 0 0
1 33 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 34 LEU QB 96 no 80.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 34 LEU QD 21 no 100.0 99.9 4.535 4.541 0.006 5 0 no 0.203 0 0
1 35 ASP QB 95 no 30.0 77.3 0.003 0.004 0.001 2 0 no 0.127 0 0
1 37 ASP QB 108 no 50.0 41.9 0.282 0.673 0.391 2 1 no 0.829 0 8
1 38 ASN QB 71 yes 100.0 81.9 1.773 2.164 0.391 3 1 yes 1.427 2 9
1 38 ASN QD 20 no 85.0 74.1 0.015 0.020 0.005 5 0 no 0.399 0 0
1 39 LEU QB 55 yes 95.0 99.7 0.308 0.309 0.001 3 0 no 0.108 0 0
1 39 LEU QD 3 no 55.0 7.5 0.452 6.022 5.570 22 4 yes 2.198 25 78
1 41 ARG QG 94 no 60.0 1.4 0.005 0.319 0.314 2 0 yes 1.032 2 7
1 42 TRP QB 39 no 100.0 88.1 2.970 3.370 0.400 4 2 no 0.150 0 0
1 43 GLY QA 16 no 35.0 0.2 0.000 0.009 0.009 7 3 no 0.150 0 0
1 44 GLY QA 25 no 100.0 96.5 0.087 0.090 0.003 5 2 no 0.126 0 0
1 45 VAL QG 1 no 100.0 100.0 30.828 30.834 0.006 33 5 no 0.121 0 0
1 46 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 LEU QD 2 no 100.0 97.9 24.503 25.021 0.518 24 10 no 0.729 0 2
1 47 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 LEU QD 5 no 100.0 100.0 9.391 9.391 0.000 19 3 no 0.041 0 0
1 48 GLU QB 36 yes 100.0 99.9 3.203 3.207 0.004 4 1 no 0.120 0 0
1 48 GLU QG 92 no 85.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LEU QD 9 no 100.0 100.0 11.922 11.924 0.002 15 3 no 0.095 0 0
1 51 GLN QE 91 no 80.0 64.7 0.013 0.020 0.007 2 0 no 0.240 0 0
1 52 PHE QB 54 no 55.0 20.8 0.012 0.056 0.045 3 0 no 0.467 0 0
1 53 HIS QB 24 no 65.0 79.8 0.102 0.128 0.026 5 1 no 0.313 0 0
1 54 SER QB 126 no 10.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 55 ILE QG 74 no 25.0 99.9 0.004 0.004 0.000 3 2 no 0.010 0 0
1 57 ASP QB 107 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 59 LYS QD 106 no 20.0 100.0 0.285 0.285 0.000 2 1 no 0.010 0 0
1 59 LYS QG 90 no 95.0 100.0 0.017 0.017 0.000 2 0 no 0.000 0 0
1 60 GLN QG 125 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.022 0 0
1 61 MET QB 137 no 70.0 100.0 0.006 0.006 0.000 1 1 no 0.000 0 0
1 62 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 GLN QB 89 yes 100.0 100.0 0.219 0.219 0.000 2 0 no 0.000 0 0
1 63 GLN QG 19 yes 100.0 99.9 1.375 1.375 0.001 5 0 no 0.106 0 0
1 64 GLU QB 70 no 100.0 99.8 1.452 1.454 0.003 3 1 no 0.117 0 0
1 64 GLU QG 26 no 80.0 98.5 1.232 1.250 0.019 5 3 no 0.313 0 0
1 66 ILE QG 53 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 68 LYS QD 136 yes 95.0 57.4 0.677 1.178 0.501 1 1 no 0.000 0 0
1 68 LYS QE 38 no 60.0 47.9 0.045 0.095 0.049 4 2 no 0.729 0 2
1 68 LYS QG 109 yes 80.0 49.1 0.262 0.533 0.272 2 2 no 0.300 0 0
1 69 PHE QB 35 no 70.0 100.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 70 GLU QB 88 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 70 GLU QG 87 no 20.0 84.6 0.000 0.000 0.000 2 0 no 0.016 0 0
1 71 GLU QG 69 yes 90.0 82.0 1.351 1.647 0.296 3 1 no 0.009 0 0
1 73 LEU QB 52 no 100.0 100.0 0.216 0.216 0.000 3 0 no 0.034 0 0
1 73 LEU QD 4 no 100.0 100.0 13.501 13.502 0.001 20 1 no 0.044 0 0
1 74 LEU QB 123 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.072 0 0
1 74 LEU QD 86 no 100.0 99.8 1.097 1.099 0.002 2 0 no 0.117 0 0
1 75 ILE QG 85 yes 100.0 99.8 1.045 1.047 0.002 2 0 no 0.085 0 0
1 76 ASP QB 17 yes 100.0 95.9 0.132 0.138 0.006 6 1 no 0.195 0 0
1 77 PRO QB 105 yes 100.0 99.8 0.369 0.370 0.001 2 1 no 0.060 0 0
1 77 PRO QD 68 no 100.0 89.8 0.005 0.005 0.001 3 1 no 0.195 0 0
1 77 PRO QG 84 no 95.0 91.1 0.085 0.094 0.008 2 0 no 0.435 0 0
1 80 ASP QB 122 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.011 0 0
1 81 GLU QB 51 no 65.0 98.5 0.525 0.533 0.008 3 0 no 0.274 0 0
1 81 GLU QG 121 no 100.0 100.0 0.006 0.006 0.000 1 0 no 0.181 0 0
1 84 TRP QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 CYS QB 120 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.189 0 0
1 86 ILE QG 67 yes 100.0 100.0 1.134 1.134 0.000 3 1 no 0.027 0 0
1 87 GLY QA 11 no 100.0 100.0 1.178 1.179 0.000 11 0 no 0.058 0 0
1 88 ASN QB 66 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.028 0 0
1 90 TYR QB 50 no 100.0 100.0 0.087 0.087 0.000 3 0 no 0.576 0 2
1 92 SER QB 83 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PHE QB 23 yes 100.0 100.0 0.656 0.656 0.000 5 1 no 0.036 0 0
1 95 PHE QB 119 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.137 0 0
1 96 LEU QD 8 no 100.0 93.9 10.181 10.840 0.660 16 2 no 0.146 0 0
1 98 PRO QB 49 yes 100.0 92.0 0.230 0.250 0.020 3 0 no 0.539 0 1
1 98 PRO QD 30 no 85.0 63.0 0.000 0.000 0.000 4 0 no 0.089 0 0
1 99 ASP QB 29 no 80.0 99.9 0.025 0.025 0.000 4 0 no 0.026 0 0
1 100 GLU QG 118 no 85.0 100.0 1.264 1.264 0.000 1 0 no 0.001 0 0
1 102 GLU QG 82 no 90.0 97.3 0.011 0.011 0.000 2 0 no 0.214 0 0
1 105 HIS QB 48 no 20.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 106 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 106 ASN QD 135 yes 100.0 66.7 0.110 0.164 0.055 1 1 no 0.703 0 2
1 107 PHE QB 46 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.037 0 0
1 108 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 LEU QB 104 no 85.0 53.4 0.188 0.353 0.164 2 1 no 0.703 0 2
1 109 LEU QD 6 no 100.0 99.9 10.005 10.019 0.014 19 5 no 0.274 0 0
1 112 GLN QB 65 no 80.0 82.7 0.998 1.207 0.208 3 1 yes 1.170 2 4
1 112 GLN QE 75 no 70.0 92.9 0.038 0.041 0.003 3 3 no 0.233 0 0
1 112 GLN QG 34 no 20.0 99.1 0.302 0.305 0.003 4 1 no 0.136 0 0
1 113 PHE QB 18 yes 100.0 99.4 2.060 2.073 0.013 5 0 no 0.201 0 0
1 114 PHE QB 64 no 100.0 100.0 0.001 0.001 0.000 3 1 no 0.095 0 0
1 115 GLN QE 14 no 80.0 91.3 0.905 0.991 0.087 8 6 no 0.819 0 4
1 116 GLN QE 45 yes 100.0 99.9 0.883 0.885 0.001 3 0 no 0.162 0 0
1 116 GLN QG 81 no 95.0 100.0 0.295 0.295 0.000 2 0 no 0.020 0 0
1 118 VAL QG 7 no 100.0 100.0 22.189 22.191 0.002 19 7 no 0.101 0 0
1 119 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLU QB 63 yes 100.0 77.4 1.844 2.384 0.540 3 1 yes 1.349 7 7
1 120 GLU QG 44 no 30.0 25.7 0.066 0.258 0.192 3 0 no 0.596 0 6
1 121 GLN QB 103 no 35.0 50.2 0.327 0.651 0.324 2 1 no 0.810 0 10
1 121 GLN QE 134 no 45.0 57.1 0.227 0.398 0.171 1 1 no 0.000 0 0
1 121 GLN QG 116 no 20.0 33.0 0.000 0.000 0.000 1 0 no 0.038 0 0
1 122 PRO QB 102 yes 100.0 96.6 0.111 0.115 0.004 2 1 no 0.095 0 0
1 122 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 122 PRO QG 79 yes 100.0 98.1 0.222 0.226 0.004 2 0 no 0.097 0 0
1 123 ASP QB 133 yes 90.0 71.9 0.437 0.608 0.171 1 1 yes 1.477 2 2
1 124 ASN QB 78 yes 100.0 100.0 0.396 0.396 0.000 2 0 no 0.018 0 0
1 127 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 128 LEU QB 42 no 100.0 100.0 1.106 1.106 0.000 3 0 no 0.000 0 0
1 128 LEU QD 15 no 100.0 99.8 9.437 9.452 0.015 7 0 no 0.222 0 0
1 130 SER QB 77 no 55.0 23.1 0.180 0.780 0.600 2 0 yes 1.523 7 11
1 131 LEU QB 100 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.060 0 0
1 131 LEU QD 12 no 100.0 99.6 4.776 4.794 0.019 10 5 no 0.608 0 1
1 132 GLU QG 41 no 75.0 100.0 0.466 0.466 0.000 3 0 no 0.038 0 0
1 133 MET QG 115 no 90.0 86.5 0.001 0.001 0.000 1 0 no 0.100 0 0
1 136 LYS QB 73 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 138 PRO QB 114 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 138 PRO QG 113 no 100.0 100.0 0.323 0.323 0.000 1 0 no 0.036 0 0
1 140 LEU QB 40 no 100.0 99.4 0.263 0.265 0.002 3 0 no 0.155 0 0
1 140 LEU QD 10 no 100.0 99.8 12.371 12.398 0.026 13 3 no 0.212 0 0
1 141 HIS QB 28 yes 100.0 100.0 0.927 0.928 0.000 4 0 no 0.029 0 0
1 143 GLU QG 33 no 100.0 90.5 0.002 0.002 0.000 4 1 no 0.111 0 0
1 145 TYR QB 76 yes 100.0 100.0 0.613 0.613 0.000 2 0 no 0.000 0 0
1 147 GLN QB 112 yes 90.0 76.9 0.885 1.151 0.266 1 0 yes 1.684 2 2
1 148 GLY QA 111 no 60.0 38.3 0.046 0.121 0.075 1 0 no 0.849 0 5
1 157 HIS QB 110 no 45.0 92.2 0.079 0.086 0.007 1 0 no 0.339 0 0
stop_
save_
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