NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
376601 |
1fm1   |
4679 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fm1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 152
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.0
_Stereo_assign_list.Deassign_count 18
_Stereo_assign_list.Deassign_percentage 11.8
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 112.209
_Stereo_assign_list.Total_e_high_states 684.673
_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 8 LEU QB 112 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 8 LEU QD 111 no 36.7 100.0 0.005 0.005 0.000 5 2 no 0.000 0 0
1 9 LYS QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 TRP QB 61 no 100.0 100.0 0.089 0.089 0.000 10 5 no 0.000 0 0
1 11 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 13 MET QB 66 no 100.0 100.0 0.021 0.021 0.000 9 1 no 0.000 0 0
1 13 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 14 ASN QB 151 no 100.0 100.0 0.577 0.577 0.000 1 0 no 0.000 0 0
1 15 LEU QB 42 no 100.0 100.0 1.711 1.712 0.000 13 6 no 0.053 0 0
1 15 LEU QD 1 no 96.7 100.0 0.096 0.096 0.000 48 20 no 0.000 0 0
1 17 TYR QB 98 no 100.0 100.0 0.377 0.377 0.000 6 0 no 0.000 0 0
1 17 TYR QD 121 no 96.7 96.9 3.013 3.110 0.098 4 1 yes 1.246 1 2
1 20 VAL QG 15 no 100.0 100.0 1.059 1.059 0.000 19 3 no 0.000 0 0
1 21 ASN QB 110 no 100.0 70.8 1.060 1.496 0.437 5 2 no 0.000 0 0
1 22 TYR QB 69 no 90.0 88.7 0.232 0.261 0.029 9 4 no 0.000 0 0
1 22 TYR QD 41 no 90.0 88.0 19.309 21.943 2.634 13 5 yes 3.008 15 18
1 22 TYR QE 46 no 90.0 89.2 13.202 14.809 1.606 12 2 yes 2.798 12 16
1 24 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 ASP QB 45 no 100.0 99.6 0.505 0.507 0.002 12 0 no 0.106 0 0
1 26 MET QB 58 no 100.0 100.0 0.886 0.886 0.000 10 2 no 0.000 0 0
1 26 MET QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 HIS QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLU QB 65 no 100.0 100.0 1.174 1.174 0.000 9 1 no 0.006 0 0
1 30 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 VAL QG 4 no 100.0 74.3 1.126 1.516 0.390 39 14 yes 1.432 5 12
1 32 GLU QB 74 no 100.0 100.0 0.126 0.126 0.000 8 0 no 0.000 0 0
1 35 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 35 PHE QD 16 no 100.0 97.0 31.191 32.153 0.962 19 6 no 0.291 0 0
1 35 PHE QE 33 no 100.0 100.0 2.816 2.816 0.000 14 4 no 0.057 0 0
1 36 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 26 no 66.7 0.2 0.006 2.473 2.467 15 3 no 0.000 0 0
1 37 LYS QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 PHE QB 88 no 100.0 100.0 0.507 0.507 0.000 7 3 no 0.000 0 0
1 39 PHE QD 103 no 100.0 100.0 5.450 5.450 0.000 6 2 no 0.000 0 0
1 39 PHE QE 119 no 100.0 100.0 0.485 0.485 0.000 4 0 no 0.000 0 0
1 40 LYS QB 83 no 96.7 99.4 0.100 0.100 0.001 7 0 no 0.136 0 0
1 40 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 VAL QG 68 no 66.7 1.8 0.048 2.711 2.663 9 3 no 0.000 0 0
1 43 SER QB 78 no 100.0 99.9 1.059 1.061 0.001 8 2 no 0.111 0 0
1 44 ASP QB 150 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 VAL QG 11 no 20.0 100.0 0.023 0.023 0.000 24 1 no 0.000 0 0
1 47 PRO QD 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 48 LEU QB 87 no 100.0 100.0 0.368 0.368 0.000 7 3 no 0.000 0 0
1 48 LEU QD 5 no 100.0 100.0 1.957 1.957 0.000 37 17 no 0.000 0 0
1 50 PHE QB 80 no 3.3 74.3 0.223 0.300 0.077 8 3 yes 1.520 1 1
1 50 PHE QD 54 no 100.0 100.0 25.826 25.826 0.000 11 6 no 0.000 0 0
1 50 PHE QE 24 no 100.0 100.0 35.424 35.426 0.002 17 9 no 0.097 0 0
1 52 ARG QB 51 no 100.0 100.0 0.849 0.849 0.000 11 4 no 0.000 0 0
1 52 ARG QD 124 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 53 LEU QB 86 no 100.0 100.0 0.551 0.551 0.000 7 2 no 0.000 0 0
1 53 LEU QD 30 no 100.0 100.0 0.149 0.149 0.000 14 2 no 0.000 0 0
1 54 HIS QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 57 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 ASP QB 38 no 100.0 100.0 0.496 0.496 0.000 13 4 no 0.000 0 0
1 61 MET QB 67 no 100.0 89.5 0.046 0.051 0.005 9 2 no 0.202 0 0
1 64 PHE QB 102 no 100.0 100.0 0.664 0.664 0.000 6 2 no 0.046 0 0
1 64 PHE QD 57 no 73.3 64.4 9.150 14.212 5.062 10 2 yes 3.389 66 88
1 67 LYS QB 108 no 100.0 100.0 0.324 0.324 0.000 5 0 no 0.031 0 0
1 67 LYS QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 74 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 PHE QB 56 no 100.0 99.6 1.352 1.357 0.006 10 0 no 0.370 0 0
1 75 PHE QD 126 no 63.3 18.1 1.400 7.733 6.333 3 0 yes 4.256 22 22
1 75 PHE QE 137 no 63.3 43.7 4.068 9.300 5.232 2 0 yes 3.692 22 22
1 76 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 78 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 81 LEU QB 59 no 100.0 100.0 0.617 0.617 0.000 10 4 no 0.000 0 0
1 81 LEU QD 17 no 100.0 100.0 1.293 1.293 0.000 18 6 no 0.000 0 0
1 82 LEU QB 52 no 100.0 100.0 0.768 0.768 0.000 11 5 no 0.000 0 0
1 82 LEU QD 10 no 100.0 100.0 0.257 0.257 0.000 27 16 no 0.000 0 0
1 84 HIS QB 101 no 100.0 100.0 0.176 0.176 0.000 6 2 no 0.000 0 0
1 86 PHE QD 118 no 76.7 70.8 3.546 5.007 1.462 4 0 yes 2.717 15 15
1 92 TYR QB 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 TYR QD 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 94 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ASP QB 82 no 100.0 99.8 1.098 1.100 0.002 7 0 no 0.111 0 0
1 97 HIS QB 107 no 23.3 100.0 0.009 0.009 0.000 5 0 no 0.000 0 0
1 98 PHE QB 50 no 40.0 100.0 0.018 0.018 0.000 11 3 no 0.000 0 0
1 98 PHE QD 27 yes 100.0 100.0 14.989 14.989 0.000 15 5 no 0.000 0 0
1 98 PHE QE 32 yes 100.0 100.0 22.851 22.853 0.002 14 4 no 0.119 0 0
1 99 ASP QB 63 no 100.0 100.0 0.300 0.300 0.000 9 0 no 0.000 0 0
1 100 ASP QB 44 no 100.0 100.0 0.921 0.921 0.000 12 0 no 0.023 0 0
1 101 ASP QB 106 no 100.0 100.0 0.014 0.014 0.000 5 0 no 0.000 0 0
1 102 GLU QB 77 no 100.0 99.9 2.474 2.475 0.002 8 2 no 0.122 0 0
1 102 GLU QG 134 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.119 0 0
1 104 TRP QB 36 no 100.0 100.0 3.891 3.893 0.002 13 2 no 0.109 0 0
1 109 LYS QB 91 no 100.0 100.0 0.164 0.164 0.000 6 0 no 0.000 0 0
1 109 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 110 GLY QA 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 TYR QB 53 no 100.0 100.0 3.620 3.621 0.001 11 6 no 0.073 0 0
1 111 TYR QD 25 no 100.0 100.0 49.053 49.053 0.000 16 11 no 0.021 0 0
1 111 TYR QE 35 no 100.0 100.0 40.528 40.529 0.001 14 8 no 0.094 0 0
1 112 ASN QB 23 no 100.0 100.0 0.747 0.747 0.000 17 8 no 0.000 0 0
1 113 LEU QB 31 no 100.0 100.0 0.327 0.327 0.000 14 4 no 0.000 0 0
1 113 LEU QD 3 no 100.0 96.9 0.935 0.965 0.030 42 16 no 0.000 0 0
1 114 PHE QB 47 no 100.0 86.5 0.706 0.816 0.110 12 3 no 0.000 0 0
1 114 PHE QD 13 no 50.0 3.6 1.242 34.188 32.946 24 6 yes 4.015 154 179
1 114 PHE QE 18 no 50.0 7.4 1.185 15.919 14.735 18 7 yes 5.320 118 184
1 115 LEU QD 6 no 100.0 53.2 2.220 4.174 1.955 33 13 yes 1.664 25 40
1 116 VAL QG 9 no 100.0 18.8 0.661 3.524 2.862 31 13 no 0.000 0 0
1 119 HIS QB 76 no 100.0 100.0 0.104 0.104 0.000 8 2 no 0.000 0 0
1 120 GLU QB 62 no 100.0 98.7 0.613 0.620 0.008 9 0 no 0.202 0 0
1 120 GLU QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PHE QD 116 no 96.7 97.2 0.023 0.024 0.001 4 0 no 0.327 0 0
1 121 PHE QE 85 yes 96.7 96.1 7.538 7.843 0.305 7 1 yes 2.595 2 2
1 122 GLY QA 81 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 123 HIS QB 72 no 100.0 100.0 1.372 1.373 0.001 8 0 no 0.055 0 0
1 124 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 125 LEU QD 7 no 100.0 99.9 0.911 0.912 0.001 32 11 no 0.124 0 0
1 127 LEU QD 2 no 30.0 4.6 0.043 0.946 0.903 42 15 yes 1.978 8 8
1 128 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 SER QB 64 no 100.0 100.0 0.317 0.317 0.000 9 1 no 0.000 0 0
1 131 LYS QB 90 no 100.0 100.0 0.031 0.031 0.000 6 0 no 0.000 0 0
1 131 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 133 PRO QB 127 no 100.0 99.8 0.637 0.638 0.001 3 1 no 0.085 0 0
1 133 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 PRO QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 LEU QB 37 no 100.0 38.1 0.602 1.581 0.979 13 4 no 0.000 0 0
1 136 LEU QD 14 no 96.7 89.2 0.198 0.222 0.024 21 7 no 0.378 0 0
1 137 MET QB 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 137 MET QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 PHE QB 100 no 96.7 100.0 0.230 0.230 0.000 6 2 no 0.000 0 0
1 138 PHE QD 22 no 100.0 100.0 65.768 65.772 0.004 17 6 no 0.104 0 0
1 138 PHE QE 149 no 100.0 100.0 8.736 8.736 0.000 1 0 no 0.000 0 0
1 140 ILE QG 99 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 141 TYR QB 29 no 100.0 100.0 0.409 0.409 0.000 15 10 no 0.000 0 0
1 141 TYR QD 19 no 100.0 100.0 21.655 21.655 0.000 18 8 no 0.063 0 0
1 141 TYR QE 28 no 100.0 100.0 2.770 2.771 0.000 15 9 no 0.039 0 0
1 143 TYR QB 123 no 100.0 100.0 2.315 2.315 0.000 4 4 no 0.000 0 0
1 143 TYR QD 40 no 100.0 100.0 24.045 24.046 0.001 13 5 no 0.089 0 0
1 143 TYR QE 39 no 100.0 100.0 53.506 53.507 0.001 13 5 no 0.101 0 0
1 146 LYS QB 84 no 100.0 77.9 2.231 2.864 0.633 7 1 no 0.000 0 0
1 149 PHE QB 89 no 73.3 63.7 1.101 1.728 0.627 7 4 no 0.000 0 0
1 149 PHE QD 60 no 73.3 62.5 13.316 21.314 7.999 10 5 yes 2.737 29 56
1 149 PHE QE 34 no 73.3 65.4 9.169 14.017 4.848 14 5 yes 3.115 30 60
1 150 MET QB 105 no 100.0 100.0 0.891 0.891 0.000 5 0 no 0.000 0 0
1 151 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 151 LEU QD 148 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 154 ASP QB 70 no 100.0 99.9 2.295 2.297 0.002 8 0 no 0.136 0 0
1 155 ASP QB 49 no 10.0 100.0 0.060 0.060 0.000 12 5 no 0.000 0 0
1 156 VAL QG 12 no 100.0 100.0 0.071 0.071 0.000 24 4 no 0.000 0 0
1 157 GLN QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 GLN QB 109 no 100.0 100.0 1.754 1.754 0.000 5 1 no 0.034 0 0
1 162 LEU QB 43 no 100.0 100.0 1.635 1.635 0.001 13 7 no 0.075 0 0
1 162 LEU QD 8 no 96.7 70.6 0.314 0.445 0.131 31 8 no 0.559 0 10
1 163 TYR QB 20 no 100.0 99.9 0.121 0.121 0.000 18 10 no 0.037 0 0
1 163 TYR QD 21 no 73.3 63.7 10.543 16.548 6.005 17 5 yes 2.675 44 77
1 163 TYR QE 48 no 73.3 63.8 13.432 21.048 7.616 12 5 yes 3.590 24 39
stop_
save_
Contact the webmaster for help, if required. Monday, May 6, 2024 1:25:45 AM GMT (wattos1)