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 |
|
|
590123 |
2mzz   |
25509 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mzz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 115
_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 10
_Stereo_assign_list.Total_e_low_states 1.007
_Stereo_assign_list.Total_e_high_states 76.336
_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 4 ASP QB 77 no 100.0 0.0 0.000 0.072 0.072 4 0 no 0.250 0 0
1 6 PHE QB 54 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.011 0 0
1 8 TYR QB 33 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.135 0 0
1 9 ASN QB 51 no 80.0 98.9 0.132 0.133 0.001 6 0 no 0.105 0 0
1 10 PHE QB 32 no 100.0 92.3 0.204 0.221 0.017 8 0 no 0.251 0 0
1 11 ASN QB 76 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.209 0 0
1 13 ARG QD 110 no 60.0 99.1 0.098 0.099 0.001 2 0 no 0.071 0 0
1 13 ARG QG 92 no 70.0 90.3 0.216 0.239 0.023 3 0 no 0.284 0 0
1 15 ILE QG 61 no 70.0 99.4 0.416 0.418 0.003 5 0 no 0.093 0 0
1 16 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 93 no 100.0 100.0 2.813 2.814 0.001 3 1 no 0.080 0 0
1 24 LEU QD 6 no 100.0 100.0 2.269 2.269 0.000 22 6 no 0.000 0 0
1 26 TYR QB 10 no 100.0 99.9 4.089 4.094 0.005 14 3 no 0.105 0 0
1 28 VAL QG 7 no 100.0 88.5 0.000 0.000 0.000 20 0 no 0.049 0 0
1 29 LYS QB 60 no 60.0 63.6 0.032 0.050 0.018 5 0 no 0.206 0 0
1 31 LYS QG 107 no 30.0 97.1 0.511 0.527 0.016 2 0 no 0.213 0 0
1 35 ARG QG 106 no 70.0 99.8 0.098 0.098 0.000 2 0 no 0.034 0 0
1 38 LEU QB 50 no 100.0 99.3 0.221 0.222 0.001 6 0 no 0.057 0 0
1 38 LEU QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 ILE QG 91 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 ARG QB 104 no 80.0 98.4 0.526 0.535 0.009 2 0 no 0.183 0 0
1 45 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLN QB 74 no 100.0 99.2 0.281 0.283 0.002 4 0 no 0.094 0 0
1 47 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 52 LYS QG 90 no 70.0 99.0 0.055 0.055 0.001 3 0 no 0.070 0 0
1 53 TYR QB 23 no 100.0 97.7 0.469 0.480 0.011 9 0 no 0.168 0 0
1 57 MET QB 39 no 90.0 94.2 0.110 0.117 0.007 7 0 no 0.127 0 0
1 57 MET QG 103 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.078 0 0
1 58 ARG QD 115 no 90.0 98.5 0.707 0.718 0.011 1 0 no 0.192 0 0
1 59 PHE QB 22 no 90.0 82.8 0.057 0.069 0.012 9 0 no 0.172 0 0
1 60 LEU QB 34 no 100.0 100.0 0.015 0.015 0.000 8 2 no 0.175 0 0
1 60 LEU QD 5 no 30.0 92.8 0.213 0.229 0.016 22 6 no 0.165 0 0
1 62 LEU QD 13 no 20.0 99.2 0.528 0.533 0.004 13 0 no 0.164 0 0
1 63 VAL QG 9 no 60.0 100.0 0.164 0.164 0.000 16 1 no 0.000 0 0
1 65 LYS QB 102 no 40.0 95.9 0.713 0.743 0.030 2 0 no 0.226 0 0
1 65 LYS QG 101 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.082 0 0
1 66 TRP QB 38 no 100.0 100.0 0.243 0.243 0.000 7 0 no 0.000 0 0
1 71 ASP QB 73 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 75 GLU QG 89 no 30.0 99.9 0.210 0.210 0.000 3 0 no 0.032 0 0
1 76 VAL QG 4 no 100.0 100.0 2.385 2.385 0.000 26 7 no 0.020 0 0
1 78 TRP QB 11 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 79 TYR QB 20 no 100.0 97.6 0.384 0.394 0.009 10 0 no 0.212 0 0
1 80 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 CYS QB 49 no 100.0 0.0 0.000 0.093 0.093 6 0 no 0.440 0 0
1 90 ARG QG 72 no 100.0 98.6 1.126 1.141 0.016 4 0 no 0.147 0 0
1 91 ASP QB 37 no 80.0 99.6 0.094 0.094 0.000 7 0 no 0.059 0 0
1 92 MET QB 88 no 100.0 98.1 0.374 0.381 0.007 3 0 no 0.128 0 0
1 92 MET QG 87 no 100.0 93.3 0.724 0.776 0.052 3 0 no 0.455 0 0
1 95 PHE QB 17 no 100.0 98.7 2.559 2.592 0.033 11 4 no 0.244 0 0
1 96 LEU QB 21 no 100.0 99.2 0.833 0.840 0.007 10 4 no 0.099 0 0
1 96 LEU QD 15 no 100.0 100.0 3.249 3.249 0.000 12 5 no 0.000 0 0
1 98 GLU QG 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.083 0 0
1 99 ASN QB 48 no 100.0 97.0 0.125 0.128 0.004 6 0 no 0.123 0 0
1 102 VAL QG 8 no 30.0 92.3 0.000 0.001 0.000 17 2 no 0.020 0 0
1 104 LEU QB 44 no 100.0 0.0 0.000 0.067 0.067 7 2 no 0.352 0 0
1 104 LEU QD 1 no 100.0 99.9 4.595 4.598 0.003 37 14 no 0.096 0 0
1 106 ILE QG 67 no 40.0 100.0 0.012 0.012 0.000 5 2 no 0.000 0 0
1 107 PHE QB 19 no 100.0 100.0 2.741 2.742 0.001 10 0 no 0.044 0 0
1 108 VAL QG 47 no 90.0 100.0 0.656 0.656 0.000 6 0 no 0.000 0 0
1 110 ARG QB 99 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.134 0 0
1 111 LEU QD 111 no 10.0 100.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 118 ASP QB 59 no 90.0 99.1 0.177 0.179 0.002 5 0 no 0.080 0 0
1 119 TYR QB 31 no 100.0 0.0 0.000 0.015 0.015 8 0 no 0.241 0 0
1 123 LEU QB 43 no 100.0 100.0 0.045 0.045 0.000 7 2 no 0.000 0 0
1 123 LEU QD 52 no 100.0 100.0 1.791 1.791 0.000 6 2 no 0.000 0 0
1 124 ARG QB 98 no 90.0 94.4 0.359 0.380 0.021 2 0 no 0.451 0 0
1 124 ARG QD 97 no 70.0 99.3 0.109 0.109 0.001 2 0 no 0.045 0 0
1 126 LEU QB 65 no 100.0 99.6 0.354 0.355 0.001 5 1 no 0.059 0 0
1 126 LEU QD 53 no 100.0 99.5 0.230 0.232 0.001 6 3 no 0.067 0 0
1 130 GLY QA 96 no 100.0 100.0 0.318 0.318 0.000 2 0 no 0.000 0 0
1 133 ILE QG 86 no 100.0 100.0 1.330 1.330 0.000 3 0 no 0.000 0 0
1 134 LYS QB 85 no 100.0 99.7 0.757 0.759 0.002 3 0 no 0.094 0 0
1 134 LYS QD 46 no 30.0 97.5 0.075 0.077 0.002 6 0 no 0.099 0 0
1 134 LYS QG 70 no 100.0 98.1 0.533 0.543 0.010 4 0 no 0.138 0 0
1 135 ILE QG 58 no 100.0 100.0 0.410 0.410 0.000 5 0 no 0.026 0 0
1 136 MET QB 84 no 100.0 100.0 0.436 0.436 0.000 3 0 no 0.000 0 0
1 136 MET QG 69 no 100.0 89.8 0.108 0.121 0.012 4 0 no 0.168 0 0
1 137 ASN QB 18 no 100.0 100.0 1.941 1.941 0.000 10 0 no 0.026 0 0
1 138 TYR QB 25 no 100.0 100.0 1.822 1.822 0.000 9 2 no 0.000 0 0
1 140 GLU QB 30 no 100.0 96.8 0.677 0.699 0.022 8 0 no 0.205 0 0
1 140 GLU QG 12 no 100.0 99.3 2.193 2.209 0.015 13 0 no 0.223 0 0
1 141 PHE QB 57 no 100.0 100.0 1.884 1.884 0.000 5 0 no 0.000 0 0
1 143 HIS QB 29 no 100.0 99.3 0.281 0.283 0.002 8 0 no 0.062 0 0
1 144 CYS QB 28 no 20.0 44.9 0.014 0.032 0.017 8 0 no 0.205 0 0
1 145 TRP QB 14 no 100.0 93.1 0.585 0.629 0.044 12 1 no 0.276 0 0
1 147 LYS QB 36 no 100.0 99.3 0.647 0.652 0.005 7 0 no 0.090 0 0
1 147 LYS QD 114 no 70.0 99.5 0.934 0.939 0.005 1 0 no 0.095 0 0
1 147 LYS QE 95 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.079 0 0
1 147 LYS QG 113 no 100.0 99.7 0.563 0.565 0.002 1 0 no 0.094 0 0
1 148 PHE QB 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 149 VAL QG 3 no 100.0 99.3 0.943 0.949 0.007 26 5 no 0.186 0 0
1 150 TYR QB 56 no 90.0 99.7 0.404 0.405 0.001 5 0 no 0.070 0 0
1 151 SER QB 64 no 100.0 90.3 0.268 0.297 0.029 5 1 no 0.246 0 0
1 153 GLY QA 83 no 100.0 99.2 0.302 0.304 0.002 3 0 no 0.092 0 0
1 157 GLN QB 82 no 80.0 94.0 0.285 0.303 0.018 3 0 no 0.181 0 0
1 159 TRP QB 27 no 100.0 96.3 0.663 0.688 0.026 8 0 no 0.245 0 0
1 161 GLY QA 66 no 100.0 99.1 0.006 0.006 0.000 5 2 no 0.024 0 0
1 162 LEU QB 16 no 100.0 97.8 0.256 0.262 0.006 11 1 no 0.117 0 0
1 162 LEU QD 2 no 100.0 100.0 1.362 1.362 0.000 31 3 no 0.000 0 0
1 164 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.024 0 0
1 165 HIS QB 35 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.088 0 0
1 167 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 169 LEU QB 42 no 100.0 95.5 0.302 0.316 0.014 7 2 no 0.221 0 0
1 169 LEU QD 26 no 100.0 100.0 0.000 0.000 0.000 9 3 no 0.019 0 0
1 171 GLY QA 81 no 100.0 99.7 2.254 2.260 0.006 3 0 no 0.110 0 0
1 172 ARG QD 94 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.042 0 0
1 173 LEU QB 41 no 100.0 93.0 1.073 1.154 0.081 7 2 no 0.219 0 0
1 173 LEU QD 24 no 100.0 99.9 0.440 0.440 0.000 9 2 no 0.028 0 0
1 174 GLY QA 63 no 100.0 99.7 4.005 4.019 0.014 5 1 no 0.136 0 0
1 175 GLU QB 68 no 100.0 100.0 1.018 1.018 0.000 4 0 no 0.033 0 0
1 176 ILE QG 80 no 100.0 100.0 0.977 0.977 0.000 3 0 no 0.000 0 0
1 177 LEU QB 40 no 100.0 99.8 5.551 5.564 0.013 7 2 no 0.126 0 0
1 177 LEU QD 62 no 100.0 100.0 1.249 1.249 0.000 5 1 no 0.000 0 0
1 178 ARG QB 112 no 70.0 87.6 0.153 0.175 0.022 1 0 no 0.271 0 0
stop_
save_
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