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 |
|
|
485489 |
2k50   |
15819 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k50
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 146
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.1
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 35.470
_Stereo_assign_list.Total_e_high_states 673.526
_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 3 PRO QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.076 0 0
1 4 GLU QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 HIS QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 ARG QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 MET QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 12 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LYS QE 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 12 LYS QG 56 no 100.0 100.0 0.041 0.041 0.000 9 2 no 0.000 0 0
1 13 LEU QB 79 no 95.0 100.0 0.360 0.360 0.000 7 2 no 0.000 0 0
1 13 LEU QD 16 no 100.0 100.0 7.589 7.592 0.002 22 5 no 0.215 0 0
1 14 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 14 GLU QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 15 GLU QB 69 no 100.0 100.0 0.510 0.510 0.000 8 2 no 0.001 0 0
1 15 GLU QG 95 no 100.0 100.0 1.266 1.266 0.000 6 2 no 0.000 0 0
1 16 GLY QA 104 no 100.0 100.0 0.184 0.184 0.000 5 2 no 0.000 0 0
1 18 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 18 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PRO QB 60 no 100.0 100.0 1.882 1.883 0.001 9 4 no 0.113 0 0
1 20 PRO QD 135 no 50.0 100.0 0.070 0.070 0.000 2 0 no 0.000 0 0
1 20 PRO QG 121 no 10.0 100.0 0.016 0.016 0.000 3 0 no 0.000 0 0
1 21 VAL QG 8 no 100.0 100.0 11.596 11.596 0.000 30 2 no 0.049 0 0
1 23 GLY QA 101 no 100.0 100.0 0.143 0.143 0.000 5 1 no 0.000 0 0
1 25 VAL QG 7 no 100.0 100.0 31.722 31.722 0.000 34 9 no 0.055 0 0
1 26 MET QB 42 no 100.0 97.3 0.199 0.205 0.006 11 2 no 0.115 0 0
1 26 MET QG 134 no 100.0 100.0 0.237 0.237 0.000 2 0 no 0.000 0 0
1 27 LYS QB 88 no 100.0 100.0 0.255 0.255 0.000 6 0 no 0.025 0 0
1 27 LYS QD 72 no 100.0 99.8 2.947 2.953 0.006 8 3 no 0.115 0 0
1 27 LYS QG 91 no 100.0 100.0 1.551 1.551 0.000 6 1 no 0.040 0 0
1 28 ILE QG 61 no 100.0 100.0 1.119 1.119 0.000 9 5 no 0.000 0 0
1 29 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 30 SER QB 76 no 0.0 0.0 0.000 0.003 0.003 8 6 no 0.083 0 0
1 31 PRO QB 54 no 80.0 98.8 0.066 0.066 0.001 9 1 no 0.071 0 0
1 31 PRO QD 51 no 100.0 100.0 0.299 0.299 0.000 10 4 no 0.000 0 0
1 31 PRO QG 29 no 100.0 99.7 1.067 1.070 0.003 14 5 no 0.083 0 0
1 32 ARG QB 27 no 100.0 100.0 0.963 0.964 0.000 16 7 no 0.036 0 0
1 32 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 ARG QG 57 no 100.0 100.0 2.252 2.252 0.000 9 3 no 0.048 0 0
1 34 PHE QB 74 no 100.0 100.0 0.062 0.062 0.000 8 5 no 0.000 0 0
1 34 PHE QD 25 yes 100.0 100.0 51.022 51.022 0.000 16 4 no 0.038 0 0
1 34 PHE QE 21 yes 100.0 100.0 43.903 43.903 0.001 18 8 no 0.043 0 0
1 40 ARG QB 41 no 100.0 99.9 1.793 1.794 0.001 11 2 no 0.085 0 0
1 40 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ARG QG 87 no 100.0 99.9 0.500 0.501 0.001 6 0 no 0.083 0 0
1 41 GLU QB 122 no 100.0 100.0 0.365 0.365 0.000 3 1 no 0.000 0 0
1 41 GLU QG 50 no 100.0 99.9 1.300 1.301 0.001 10 2 no 0.152 0 0
1 42 GLY QA 35 no 100.0 100.0 0.410 0.410 0.000 12 5 no 0.013 0 0
1 43 LYS QB 32 no 100.0 100.0 0.435 0.435 0.000 13 5 no 0.000 0 0
1 43 LYS QD 49 no 100.0 99.6 0.778 0.780 0.003 10 2 no 0.120 0 0
1 43 LYS QE 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 43 LYS QG 48 no 100.0 100.0 0.088 0.088 0.000 10 1 no 0.000 0 0
1 44 LEU QB 20 no 100.0 38.9 17.193 44.169 26.976 19 10 no 0.038 0 0
1 44 LEU QD 4 no 100.0 78.8 30.175 38.289 8.114 38 22 no 0.048 0 0
1 46 ASN QB 26 no 100.0 100.0 0.491 0.491 0.000 16 6 no 0.000 0 0
1 46 ASN QD 103 no 95.0 100.0 0.269 0.269 0.000 5 2 no 0.025 0 0
1 47 VAL QG 9 no 100.0 100.0 9.848 9.848 0.000 30 8 no 0.015 0 0
1 48 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ILE QG 33 no 100.0 100.0 0.737 0.737 0.000 12 0 no 0.000 0 0
1 51 ASP QB 100 no 100.0 100.0 0.075 0.075 0.000 5 0 no 0.000 0 0
1 52 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLY QA 63 no 55.0 100.0 0.056 0.056 0.000 8 0 no 0.000 0 0
1 55 GLU QB 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 56 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 56 LEU QD 10 no 100.0 100.0 16.200 16.203 0.003 30 10 no 0.079 0 0
1 57 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 57 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.039 0 0
1 57 ARG QG 81 no 100.0 100.0 0.151 0.151 0.000 7 3 no 0.000 0 0
1 59 VAL QG 5 no 100.0 100.0 9.197 9.197 0.000 37 11 no 0.020 0 0
1 60 PHE QB 43 no 100.0 100.0 0.298 0.298 0.000 11 3 no 0.034 0 0
1 60 PHE QD 13 no 100.0 100.0 58.910 58.910 0.000 24 9 no 0.015 0 0
1 60 PHE QE 24 no 100.0 100.0 41.313 41.313 0.000 17 8 no 0.000 0 0
1 61 TRP QB 90 no 100.0 100.0 0.420 0.420 0.000 6 1 no 0.000 0 0
1 63 GLU QB 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 63 GLU QG 47 no 100.0 100.0 0.162 0.162 0.000 10 0 no 0.015 0 0
1 64 ASN QB 30 no 100.0 100.0 0.864 0.864 0.000 14 6 no 0.000 0 0
1 64 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 65 ILE QG 23 no 100.0 100.0 3.668 3.668 0.000 17 4 no 0.037 0 0
1 66 LYS QB 131 no 100.0 100.0 0.045 0.045 0.000 2 0 no 0.000 0 0
1 66 LYS QG 34 no 100.0 100.0 0.290 0.290 0.000 12 2 no 0.000 0 0
1 67 LEU QB 52 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 67 LEU QD 2 no 100.0 100.0 20.058 20.058 0.000 42 21 no 0.030 0 0
1 68 LEU QB 59 no 100.0 100.0 0.535 0.535 0.000 9 4 no 0.010 0 0
1 68 LEU QD 6 no 100.0 100.0 18.795 18.795 0.000 36 16 no 0.006 0 0
1 69 LYS QB 112 no 100.0 100.0 0.062 0.062 0.000 4 0 no 0.000 0 0
1 69 LYS QD 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LYS QB 39 no 100.0 100.0 0.507 0.507 0.000 12 8 no 0.030 0 0
1 70 LYS QD 45 no 100.0 100.0 2.216 2.216 0.000 11 7 no 0.045 0 0
1 70 LYS QG 44 no 100.0 100.0 1.319 1.319 0.000 11 6 no 0.019 0 0
1 71 PHE QB 37 no 100.0 100.0 0.267 0.267 0.000 12 6 no 0.000 0 0
1 71 PHE QD 14 no 100.0 100.0 80.882 80.882 0.000 23 9 no 0.019 0 0
1 71 PHE QE 19 no 100.0 100.0 72.633 72.633 0.000 20 11 no 0.036 0 0
1 72 ARG QB 64 no 100.0 100.0 0.124 0.124 0.000 8 1 no 0.000 0 0
1 72 ARG QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 73 GLU QG 18 no 100.0 99.8 0.594 0.595 0.001 20 4 no 0.064 0 0
1 74 GLY QA 105 no 100.0 100.0 0.259 0.259 0.000 5 3 no 0.017 0 0
1 75 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 VAL QG 12 no 100.0 100.0 4.997 4.998 0.001 26 5 no 0.073 0 0
1 77 ILE QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QB 143 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.035 0 0
1 79 ILE QG 71 no 100.0 100.0 0.026 0.026 0.000 8 3 no 0.000 0 0
1 80 LYS QB 53 no 10.0 99.9 0.017 0.017 0.000 9 0 no 0.021 0 0
1 80 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.028 0 0
1 80 LYS QG 78 no 100.0 99.7 0.353 0.354 0.001 7 2 no 0.121 0 0
1 81 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 VAL QG 15 no 100.0 100.0 4.633 4.634 0.001 22 3 no 0.069 0 0
1 83 ASN QB 80 no 100.0 100.0 0.823 0.823 0.000 7 3 no 0.025 0 0
1 83 ASN QD 40 no 65.0 98.3 0.012 0.012 0.000 11 1 no 0.033 0 0
1 84 ILE QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 ARG QB 67 no 95.0 99.9 0.389 0.390 0.000 8 2 no 0.063 0 0
1 85 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 85 ARG QG 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 GLY QA 96 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.088 0 0
1 88 PHE QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 PHE QD 99 yes 80.0 69.4 0.735 1.060 0.325 5 0 yes 2.456 1 2
1 91 ARG QB 106 no 100.0 99.8 1.207 1.209 0.002 4 0 no 0.171 0 0
1 91 ARG QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QB 28 no 100.0 99.9 0.472 0.472 0.000 15 4 no 0.058 0 0
1 92 LYS QD 46 no 0.0 0.0 0.000 0.001 0.001 10 0 no 0.095 0 0
1 92 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 LYS QG 31 no 100.0 100.0 2.133 2.133 0.000 13 4 no 0.022 0 0
1 93 GLU QB 70 no 100.0 100.0 1.356 1.356 0.000 8 3 no 0.000 0 0
1 93 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 HIS QB 77 no 100.0 100.0 0.413 0.413 0.000 7 2 no 0.000 0 0
1 96 LEU QB 58 no 100.0 100.0 0.063 0.063 0.000 9 4 no 0.000 0 0
1 96 LEU QD 1 no 100.0 100.0 6.703 6.703 0.000 47 21 no 0.003 0 0
1 97 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.041 0 0
1 98 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QD 92 no 85.0 99.9 0.141 0.141 0.000 6 2 no 0.041 0 0
1 99 ARG QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 ARG QG 98 no 20.0 100.0 0.005 0.005 0.000 5 0 no 0.000 0 0
1 100 SER QB 36 no 10.0 100.0 0.100 0.100 0.000 12 6 no 0.018 0 0
1 102 VAL QG 3 no 100.0 100.0 21.287 21.289 0.002 38 16 no 0.072 0 0
1 103 GLU QB 102 no 100.0 100.0 1.131 1.131 0.000 5 2 no 0.045 0 0
1 103 GLU QG 82 no 95.0 100.0 0.987 0.987 0.000 7 4 no 0.035 0 0
1 104 VAL QG 17 no 100.0 100.0 18.674 18.676 0.002 21 6 no 0.134 0 0
1 105 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 105 LEU QD 11 no 100.0 100.0 10.355 10.357 0.001 30 13 no 0.075 0 0
1 106 ASP QB 73 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.118 0 0
1 108 LEU QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 LEU QD 22 no 100.0 99.9 4.631 4.634 0.003 17 4 no 0.130 0 0
1 109 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.036 0 0
1 109 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 HIS QB 55 no 100.0 99.7 0.811 0.814 0.002 9 2 no 0.162 0 0
stop_
save_
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