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 |
|
|
407697 |
1ydu   |
6443 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ydu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 128
_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 20
_Stereo_assign_list.Total_e_low_states 1.391
_Stereo_assign_list.Total_e_high_states 86.504
_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 53 PRO QB 84 no 50.0 88.7 0.090 0.102 0.012 8 4 no 0.174 0 0
1 53 PRO QG 125 no 95.0 100.0 0.501 0.501 0.000 4 2 no 0.030 0 0
1 54 LEU QB 39 no 75.0 93.6 0.332 0.354 0.023 13 7 no 0.330 0 0
1 54 LEU QD 53 no 45.0 94.2 0.387 0.411 0.024 11 7 no 0.246 0 0
1 55 PRO QB 114 no 35.0 90.8 0.299 0.330 0.030 5 2 no 0.330 0 0
1 55 PRO QD 38 no 100.0 99.4 2.886 2.902 0.016 13 6 no 0.199 0 0
1 56 GLU QB 92 no 80.0 98.5 0.259 0.263 0.004 7 1 no 0.199 0 0
1 56 GLU QG 111 no 100.0 99.9 2.045 2.048 0.003 5 1 no 0.154 0 0
1 57 LEU QB 44 no 35.0 94.2 0.647 0.686 0.040 12 5 no 0.221 0 0
1 57 LEU QD 62 no 60.0 97.9 0.641 0.655 0.014 10 7 no 0.381 0 0
1 58 LEU QB 37 no 100.0 0.0 0.000 0.009 0.009 13 6 no 0.172 0 0
1 58 LEU QD 2 no 100.0 97.4 1.735 1.782 0.047 22 12 no 0.381 0 0
1 59 LYS QG 46 no 80.0 98.6 0.922 0.935 0.013 11 1 no 0.218 0 0
1 60 GLU QB 57 no 75.0 99.6 1.083 1.087 0.004 10 1 no 0.112 0 0
1 60 GLU QG 68 no 95.0 97.9 1.750 1.787 0.037 9 2 no 0.337 0 0
1 61 TYR QB 80 no 20.0 86.4 0.018 0.021 0.003 8 3 no 0.100 0 0
1 62 ASP QB 56 no 75.0 99.2 0.270 0.272 0.002 10 1 no 0.118 0 0
1 63 LEU QB 16 no 75.0 92.4 0.494 0.535 0.041 17 5 no 0.238 0 0
1 63 LEU QD 15 no 25.0 100.0 0.035 0.035 0.000 17 5 no 0.006 0 0
1 64 PRO QB 103 no 100.0 99.7 0.198 0.198 0.001 6 3 no 0.060 0 0
1 64 PRO QD 70 no 95.0 97.5 1.563 1.603 0.040 9 3 no 0.282 0 0
1 64 PRO QG 59 no 100.0 100.0 0.729 0.730 0.000 10 3 no 0.046 0 0
1 65 ILE QG 12 no 100.0 99.8 2.331 2.336 0.005 18 7 no 0.138 0 0
1 66 GLY QA 52 no 95.0 85.0 0.033 0.039 0.006 11 3 no 0.213 0 0
1 67 ILE QG 4 no 100.0 99.1 1.229 1.240 0.011 21 5 no 0.213 0 0
1 68 PHE QB 61 no 100.0 100.0 0.036 0.036 0.000 10 5 no 0.214 0 0
1 69 PRO QB 43 no 90.0 95.3 0.032 0.034 0.002 12 5 no 0.105 0 0
1 69 PRO QD 23 no 90.0 97.6 0.214 0.219 0.005 16 10 no 0.148 0 0
1 69 PRO QG 71 no 15.0 99.2 0.022 0.022 0.000 9 7 no 0.059 0 0
1 71 ASP QB 30 no 75.0 94.4 0.143 0.152 0.009 14 7 no 0.140 0 0
1 74 ASN QB 21 no 25.0 10.0 0.012 0.120 0.108 16 8 no 0.581 0 1
1 74 ASN QD 25 no 95.0 98.2 3.562 3.628 0.066 14 4 no 0.387 0 0
1 75 TYR QB 102 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.076 0 0
1 76 GLU QB 55 no 100.0 99.7 1.703 1.708 0.005 10 1 no 0.193 0 0
1 78 ASP QB 33 no 5.0 49.1 0.057 0.117 0.060 13 2 no 0.331 0 0
1 79 GLU QB 76 no 100.0 0.0 0.000 0.020 0.020 8 2 no 0.331 0 0
1 82 LYS QB 83 no 100.0 70.1 0.002 0.003 0.001 8 4 no 0.203 0 0
1 82 LYS QD 127 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 82 LYS QE 100 no 45.0 99.9 0.616 0.617 0.001 7 5 no 0.069 0 0
1 82 LYS QG 99 no 50.0 99.6 0.254 0.255 0.001 7 5 no 0.141 0 0
1 83 LYS QB 113 no 20.0 94.0 0.102 0.108 0.006 5 2 no 0.247 0 0
1 83 LYS QG 67 no 50.0 93.6 0.465 0.496 0.032 9 2 no 0.283 0 0
1 84 LEU QB 42 no 45.0 97.9 0.214 0.219 0.005 12 5 no 0.217 0 0
1 84 LEU QD 3 no 30.0 98.9 0.279 0.282 0.003 22 14 no 0.105 0 0
1 86 VAL QG 1 no 90.0 99.2 3.815 3.844 0.029 32 11 no 0.284 0 0
1 87 LEU QB 41 no 40.0 72.9 0.004 0.006 0.002 12 2 no 0.085 0 0
1 87 LEU QD 19 no 85.0 99.4 2.868 2.885 0.016 16 6 no 0.349 0 0
1 88 ILE QG 54 no 25.0 100.0 0.030 0.030 0.000 10 1 no 0.016 0 0
1 89 PRO QB 28 no 100.0 98.9 1.619 1.638 0.019 14 5 no 0.200 0 0
1 89 PRO QD 20 no 50.0 93.1 0.136 0.146 0.010 16 7 no 0.165 0 0
1 89 PRO QG 85 no 15.0 99.7 0.143 0.144 0.000 8 5 no 0.063 0 0
1 91 ILE QG 91 no 100.0 100.0 0.003 0.003 0.000 7 1 no 0.141 0 0
1 92 CYS QB 18 no 75.0 99.1 0.940 0.949 0.009 16 4 no 0.165 0 0
1 93 GLU QG 82 no 25.0 98.2 0.155 0.157 0.003 8 4 no 0.175 0 0
1 94 VAL QG 7 no 55.0 97.3 0.533 0.548 0.015 19 5 no 0.238 0 0
1 95 GLY QA 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.041 0 0
1 96 TYR QB 109 no 5.0 34.7 0.005 0.014 0.009 5 0 no 0.249 0 0
1 98 ASP QB 64 no 70.0 92.6 0.312 0.337 0.025 9 0 no 0.255 0 0
1 101 VAL QG 14 no 90.0 99.3 1.373 1.382 0.010 17 4 no 0.197 0 0
1 102 LEU QB 81 no 5.0 65.9 0.001 0.002 0.001 8 4 no 0.075 0 0
1 102 LEU QD 35 no 70.0 99.1 2.548 2.570 0.022 13 4 no 0.254 0 0
1 103 LYS QB 29 no 80.0 99.9 0.471 0.471 0.001 14 7 no 0.060 0 0
1 103 LYS QD 112 no 55.0 99.2 0.601 0.606 0.005 5 2 no 0.143 0 0
1 103 LYS QG 45 no 70.0 98.9 0.333 0.337 0.004 12 6 no 0.124 0 0
1 104 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.072 0 0
1 108 VAL QG 5 no 100.0 98.0 1.185 1.209 0.024 20 1 no 0.227 0 0
1 110 GLY QA 58 no 55.0 97.8 0.075 0.076 0.002 10 3 no 0.109 0 0
1 111 HIS QB 108 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 112 LEU QB 31 no 15.0 99.9 0.044 0.044 0.000 14 9 no 0.036 0 0
1 112 LEU QD 22 no 95.0 99.8 2.660 2.664 0.005 16 10 no 0.137 0 0
1 113 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.061 0 0
1 113 GLU QG 50 no 25.0 80.3 0.388 0.483 0.095 11 2 no 0.364 0 0
1 116 LYS QB 34 no 100.0 100.0 0.001 0.001 0.000 13 3 no 0.090 0 0
1 116 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 117 LEU QB 8 no 100.0 96.8 0.002 0.002 0.000 19 6 no 0.100 0 0
1 117 LEU QD 11 no 70.0 96.8 0.411 0.424 0.013 18 7 no 0.234 0 0
1 119 ASP QB 124 no 40.0 79.2 0.049 0.061 0.013 4 2 no 0.336 0 0
1 120 VAL QG 9 no 95.0 99.2 2.596 2.617 0.021 18 3 no 0.336 0 0
1 121 GLU QB 90 no 100.0 99.5 2.386 2.398 0.012 7 1 no 0.189 0 0
1 121 GLU QG 119 no 30.0 91.5 0.029 0.031 0.003 4 0 no 0.145 0 0
1 122 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.069 0 0
1 123 ILE QG 110 no 10.0 100.0 0.001 0.001 0.000 5 1 no 0.000 0 0
1 124 LYS QB 66 no 60.0 99.8 0.698 0.700 0.001 9 2 no 0.074 0 0
1 126 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 9 3 no 0.000 0 0
1 126 LYS QE 36 no 75.0 98.7 1.168 1.184 0.016 13 6 no 0.166 0 0
1 126 LYS QG 27 no 85.0 99.8 1.569 1.572 0.002 14 5 no 0.102 0 0
1 127 VAL QG 6 no 85.0 98.8 0.672 0.680 0.008 20 9 no 0.166 0 0
1 128 MET QB 116 no 95.0 98.4 1.140 1.158 0.018 5 4 no 0.190 0 0
1 129 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 130 TRP QB 105 no 40.0 96.9 0.073 0.075 0.002 5 0 no 0.120 0 0
1 131 VAL QG 89 no 80.0 99.8 1.253 1.256 0.002 7 1 no 0.121 0 0
1 132 LYS QE 128 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 132 LYS QG 65 no 5.0 97.6 0.082 0.084 0.002 9 2 no 0.121 0 0
1 133 VAL QG 104 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 135 SER QB 32 no 45.0 98.3 0.170 0.173 0.003 13 1 no 0.133 0 0
1 137 SER QB 74 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.096 0 0
1 139 ASP QB 49 no 100.0 99.0 1.266 1.279 0.012 11 2 no 0.177 0 0
1 141 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.024 0 0
1 142 LYS QB 72 no 10.0 82.3 0.046 0.056 0.010 8 0 no 0.199 0 0
1 143 VAL QG 10 no 100.0 99.7 2.793 2.800 0.007 18 7 no 0.126 0 0
1 144 TYR QB 88 no 100.0 98.8 0.859 0.870 0.010 7 1 no 0.186 0 0
1 145 PHE QB 73 no 50.0 94.6 0.320 0.338 0.018 8 1 no 0.247 0 0
1 148 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 MET QB 63 no 25.0 88.8 0.056 0.063 0.007 9 0 no 0.182 0 0
1 150 LYS QB 79 no 85.0 99.5 1.504 1.512 0.008 8 3 no 0.182 0 0
1 150 LYS QE 115 no 50.0 99.3 0.891 0.898 0.007 5 4 no 0.190 0 0
1 150 LYS QG 98 no 35.0 99.1 0.348 0.352 0.003 7 5 no 0.147 0 0
1 152 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 ARG QB 95 no 55.0 98.9 0.109 0.110 0.001 7 2 no 0.108 0 0
1 153 ARG QG 123 no 10.0 81.1 0.007 0.009 0.002 4 2 no 0.185 0 0
1 154 SER QB 40 no 15.0 98.9 0.338 0.342 0.004 12 0 no 0.151 0 0
1 155 ARG QB 78 no 40.0 99.5 0.543 0.546 0.003 8 3 no 0.122 0 0
1 155 ARG QG 122 no 35.0 99.3 0.244 0.246 0.002 4 1 no 0.170 0 0
1 158 TYR QB 94 no 100.0 99.3 1.092 1.099 0.008 7 2 no 0.203 0 0
1 159 GLY QA 26 no 90.0 96.7 0.458 0.473 0.016 14 5 no 0.216 0 0
1 160 VAL QG 17 no 50.0 82.7 0.419 0.506 0.088 17 6 no 0.351 0 0
1 161 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 161 GLN QG 120 no 70.0 99.4 0.836 0.841 0.005 4 1 no 0.202 0 0
1 162 ARG QB 47 no 40.0 94.8 0.287 0.303 0.016 11 2 no 0.263 0 0
1 163 ASN QB 86 no 65.0 99.7 0.551 0.552 0.001 7 0 no 0.091 0 0
1 164 GLY QA 96 no 100.0 99.8 0.006 0.006 0.000 7 3 no 0.165 0 0
1 165 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 165 LEU QD 97 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.072 0 0
1 166 ARG QD 13 no 100.0 99.5 3.505 3.521 0.016 18 11 no 0.178 0 0
1 166 ARG QG 60 no 15.0 71.1 0.012 0.017 0.005 10 4 no 0.202 0 0
1 167 VAL QG 24 no 90.0 99.9 7.484 7.493 0.009 14 1 no 0.170 0 0
1 169 LYS QB 51 no 50.0 99.5 0.346 0.347 0.002 11 3 no 0.122 0 0
1 169 LYS QG 93 no 35.0 99.5 0.061 0.062 0.000 7 2 no 0.060 0 0
stop_
save_
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