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 |
|
|
382888 |
1joo   |
494 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1joo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 1
_Stereo_assign_list.Total_e_low_states 41.054
_Stereo_assign_list.Total_e_high_states 532.416
_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 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 8 HIS QB 71 no 100.0 100.0 0.001 0.001 0.000 7 0 no 0.025 0 0
1 9 LYS QB 86 no 100.0 100.0 0.522 0.522 0.000 6 0 no 0.000 0 0
1 9 LYS QG 128 no 100.0 100.0 1.588 1.588 0.000 4 2 no 0.000 0 0
1 10 GLU QB 91 no 100.0 36.0 1.706 4.740 3.035 6 2 no 0.000 0 0
1 10 GLU QG 166 no 100.0 100.0 0.134 0.134 0.000 1 0 no 0.000 0 0
1 11 PRO QB 125 no 100.0 100.0 0.232 0.232 0.000 4 0 no 0.000 0 0
1 14 LEU QB 124 no 100.0 100.0 0.023 0.023 0.000 4 0 no 0.000 0 0
1 14 LEU QD 42 no 100.0 100.0 0.284 0.284 0.000 9 0 no 0.000 0 0
1 15 ILE QG 123 no 100.0 100.0 0.159 0.159 0.000 4 0 no 0.000 0 0
1 16 LYS QB 105 no 100.0 100.0 0.298 0.298 0.000 5 0 no 0.000 0 0
1 18 ILE QG 85 no 100.0 100.0 0.945 0.945 0.000 6 0 no 0.000 0 0
1 19 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 20 GLY QA 73 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 23 VAL QG 16 no 100.0 100.0 0.004 0.004 0.000 12 0 no 0.000 0 0
1 24 LYS QB 54 no 100.0 100.0 0.095 0.095 0.000 8 0 no 0.000 0 0
1 24 LYS QG 165 no 100.0 100.0 1.290 1.290 0.000 1 0 no 0.000 0 0
1 25 LEU QB 14 no 100.0 100.0 2.549 2.549 0.000 13 6 no 0.002 0 0
1 25 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 17 7 no 0.000 0 0
1 26 MET QB 41 no 100.0 100.0 0.008 0.008 0.000 9 0 no 0.000 0 0
1 26 MET QG 137 no 100.0 100.0 0.035 0.035 0.000 3 0 no 0.000 0 0
1 27 TYR QB 18 no 100.0 100.0 0.089 0.089 0.000 12 1 no 0.000 0 0
1 27 TYR QD 20 no 100.0 100.0 9.754 9.754 0.000 12 4 yes 2.259 1 1
1 27 TYR QE 35 yes 100.0 48.8 8.524 17.479 8.954 10 7 yes 1.701 1 1
1 28 LYS QB 30 no 100.0 100.0 0.480 0.480 0.000 10 2 no 0.103 0 0
1 28 LYS QG 126 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 29 GLY QA 122 no 100.0 100.0 0.032 0.032 0.000 4 0 no 0.000 0 0
1 30 GLN QB 84 no 100.0 99.6 0.403 0.405 0.002 6 0 no 0.031 0 0
1 31 PRO QB 136 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 31 PRO QD 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 MET QB 25 no 100.0 100.0 0.768 0.768 0.000 11 5 no 0.014 0 0
1 32 MET QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PHE QB 53 no 100.0 100.0 0.074 0.074 0.000 8 0 no 0.000 0 0
1 34 PHE QD 9 no 100.0 100.0 31.440 31.446 0.006 17 9 no 0.000 0 0
1 34 PHE QE 8 no 100.0 100.0 29.323 29.324 0.001 17 8 no 0.021 0 0
1 35 ARG QB 70 no 100.0 100.0 0.098 0.098 0.000 7 0 no 0.000 0 0
1 36 LEU QB 46 no 100.0 100.0 2.360 2.360 0.000 9 3 no 0.003 0 0
1 36 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 11 3 no 0.000 0 0
1 37 LEU QB 23 no 100.0 100.0 0.880 0.880 0.000 11 3 no 0.000 0 0
1 37 LEU QD 3 no 100.0 100.0 0.611 0.611 0.000 20 6 no 0.000 0 0
1 38 LEU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 LEU QD 44 no 100.0 100.0 0.896 0.896 0.000 9 1 no 0.000 0 0
1 39 VAL QG 21 no 100.0 100.0 0.156 0.156 0.000 11 2 no 0.000 0 0
1 40 ASP QB 103 no 100.0 100.0 0.029 0.029 0.000 5 0 no 0.000 0 0
1 42 PRO QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 HIS QB 83 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 PRO QB 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 PRO QD 147 no 100.0 94.1 0.239 0.254 0.015 2 0 no 0.122 0 0
1 50 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 VAL QG 162 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 GLU QB 146 no 100.0 100.0 0.049 0.049 0.000 2 0 no 0.000 0 0
1 53 LYS QB 169 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 54 TYR QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 TYR QD 90 no 100.0 100.0 9.743 9.743 0.000 6 2 no 0.000 0 0
1 54 TYR QE 92 no 100.0 100.0 14.357 14.357 0.000 6 4 no 0.000 0 0
1 55 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 SER QB 134 no 100.0 100.0 0.420 0.420 0.000 3 0 no 0.000 0 0
1 61 PHE QB 40 no 100.0 100.0 0.824 0.824 0.000 9 0 no 0.000 0 0
1 61 PHE QD 34 yes 100.0 86.3 32.192 37.296 5.104 10 5 no 0.000 0 0
1 61 PHE QE 48 yes 100.0 100.0 22.193 22.193 0.000 9 4 no 0.006 0 0
1 63 LYS QB 52 no 100.0 99.8 0.145 0.145 0.000 8 0 no 0.017 0 0
1 63 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 LYS QB 120 no 100.0 100.0 0.575 0.575 0.000 4 0 no 0.000 0 0
1 64 LYS QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 MET QB 69 no 100.0 100.0 1.458 1.458 0.000 7 0 no 0.000 0 0
1 66 VAL QG 11 no 100.0 100.0 0.397 0.397 0.000 15 0 no 0.000 0 0
1 67 GLU QB 68 no 100.0 100.0 1.184 1.184 0.000 7 0 no 0.000 0 0
1 67 GLU QG 161 no 100.0 100.0 0.014 0.014 0.000 1 0 no 0.000 0 0
1 68 ASN QB 74 no 100.0 100.0 3.438 3.438 0.000 7 2 no 0.002 0 0
1 68 ASN QD 112 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 70 LYS QB 102 no 100.0 100.0 0.254 0.254 0.000 5 0 no 0.000 0 0
1 70 LYS QD 160 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 70 LYS QG 132 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 71 LYS QB 39 no 100.0 100.0 0.038 0.038 0.000 9 0 no 0.000 0 0
1 71 LYS QG 131 no 100.0 100.0 0.005 0.005 0.000 3 0 no 0.000 0 0
1 72 ILE QG 101 no 100.0 100.0 0.333 0.333 0.000 5 0 no 0.000 0 0
1 73 GLU QB 159 no 100.0 100.0 0.016 0.016 0.000 1 0 no 0.000 0 0
1 74 VAL QG 1 no 100.0 100.0 0.437 0.437 0.000 21 9 no 0.000 0 0
1 75 GLU QB 55 no 100.0 100.0 0.605 0.605 0.000 8 1 no 0.000 0 0
1 75 GLU QG 158 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 PHE QB 51 no 100.0 100.0 0.467 0.467 0.000 8 0 no 0.000 0 0
1 76 PHE QD 33 yes 100.0 78.7 18.878 23.988 5.111 10 4 no 0.000 0 0
1 76 PHE QE 47 yes 100.0 100.0 38.527 38.527 0.000 9 4 no 0.000 0 0
1 77 ASP QB 22 no 100.0 100.0 0.381 0.381 0.000 11 3 no 0.000 0 0
1 78 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 LYS QG 143 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 79 GLY QA 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 GLN QB 57 no 100.0 100.0 0.841 0.841 0.000 8 2 no 0.000 0 0
1 81 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 81 ARG QG 168 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 83 ASP QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 LYS QB 100 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.000 0 0
1 84 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 TYR QB 38 no 100.0 100.0 0.012 0.012 0.000 9 0 no 0.000 0 0
1 85 TYR QD 138 no 100.0 100.0 9.080 9.080 0.000 3 1 no 0.000 0 0
1 85 TYR QE 167 no 100.0 100.0 5.106 5.106 0.000 1 1 no 0.000 0 0
1 86 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ARG QB 115 no 100.0 100.0 0.909 0.909 0.000 4 0 no 0.010 0 0
1 87 ARG QG 157 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.000 0 0
1 88 GLY QA 56 no 100.0 100.0 1.534 1.534 0.000 8 2 no 0.000 0 0
1 89 LEU QB 99 no 100.0 100.0 0.063 0.063 0.000 5 0 no 0.000 0 0
1 89 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 91 TYR QB 111 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.008 0 0
1 91 TYR QD 139 no 100.0 100.0 2.397 2.397 0.000 3 2 no 0.000 0 0
1 91 TYR QE 6 no 100.0 100.0 42.407 42.407 0.000 18 11 no 0.000 0 0
1 92 ILE QG 59 no 100.0 100.0 0.139 0.139 0.000 8 3 no 0.000 0 0
1 93 TYR QB 17 no 100.0 100.0 0.116 0.116 0.000 12 1 no 0.000 0 0
1 93 TYR QD 2 no 100.0 100.0 57.834 57.834 0.000 20 5 no 0.000 0 0
1 93 TYR QE 12 no 100.0 100.0 65.039 65.039 0.000 14 8 no 0.008 0 0
1 95 ASP QB 80 no 100.0 100.0 0.857 0.857 0.000 6 0 no 0.000 0 0
1 96 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 97 LYS QB 88 no 100.0 100.0 0.378 0.378 0.000 6 1 no 0.000 0 0
1 97 LYS QG 142 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 98 MET QB 45 no 100.0 100.0 0.467 0.467 0.000 9 2 no 0.000 0 0
1 99 VAL QG 37 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 100 ASN QB 32 no 100.0 100.0 0.057 0.057 0.000 10 4 no 0.000 0 0
1 100 ASN QD 5 no 100.0 100.0 0.011 0.011 0.000 19 14 no 0.000 0 0
1 101 GLU QB 36 no 100.0 100.0 0.272 0.272 0.000 9 0 no 0.000 0 0
1 103 LEU QB 31 no 100.0 6.8 1.349 19.787 18.438 10 3 no 0.006 0 0
1 103 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 8 3 no 0.000 0 0
1 104 VAL QG 67 no 100.0 100.0 0.936 0.936 0.000 7 0 no 0.000 0 0
1 105 ARG QB 98 no 100.0 100.0 0.551 0.551 0.000 5 0 no 0.000 0 0
1 106 GLN QB 29 no 100.0 100.0 4.173 4.173 0.000 10 2 no 0.000 0 0
1 107 GLY QA 87 no 100.0 100.0 1.209 1.209 0.000 6 1 no 0.004 0 0
1 108 LEU QB 79 no 100.0 100.0 2.567 2.567 0.000 6 0 no 0.000 0 0
1 108 LEU QD 4 no 100.0 100.0 7.176 7.176 0.000 20 8 no 0.000 0 0
1 110 LYS QG 156 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 111 VAL QG 26 no 100.0 100.0 0.871 0.871 0.000 10 1 no 0.000 0 0
1 113 TYR QB 61 no 100.0 97.0 6.329 6.522 0.193 8 4 no 0.418 0 0
1 113 TYR QD 113 no 100.0 100.0 5.109 5.109 0.000 5 3 no 0.000 0 0
1 113 TYR QE 151 no 100.0 100.0 5.109 5.109 0.000 2 1 no 0.000 0 0
1 114 VAL QG 28 no 100.0 100.0 0.819 0.819 0.000 10 2 no 0.000 0 0
1 115 TYR QB 66 no 100.0 100.0 0.051 0.051 0.000 7 0 no 0.000 0 0
1 115 TYR QD 110 no 100.0 96.6 4.932 5.106 0.174 5 2 no 0.418 0 0
1 115 TYR QE 152 no 100.0 99.6 5.086 5.105 0.019 2 2 no 0.137 0 0
1 116 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 118 ASN QB 109 no 100.0 99.9 0.233 0.233 0.000 5 2 no 0.011 0 0
1 118 ASN QD 10 no 100.0 100.0 0.310 0.310 0.000 16 10 no 0.011 0 0
1 119 ASN QB 75 no 100.0 100.0 0.000 0.000 0.000 7 4 no 0.016 0 0
1 119 ASN QD 49 no 100.0 99.8 0.075 0.075 0.000 9 7 no 0.012 0 0
1 121 HIS QB 72 no 100.0 100.0 1.922 1.922 0.000 7 1 no 0.000 0 0
1 122 GLU QB 97 no 100.0 100.0 0.105 0.105 0.000 5 0 no 0.000 0 0
1 123 GLN QB 65 no 100.0 100.0 0.940 0.940 0.000 7 0 no 0.000 0 0
1 123 GLN QG 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 124 LEU QB 78 no 100.0 100.0 1.464 1.464 0.000 6 0 no 0.000 0 0
1 124 LEU QD 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 125 LEU QB 96 no 100.0 100.0 0.983 0.983 0.000 5 0 no 0.000 0 0
1 125 LEU QD 19 no 100.0 100.0 0.135 0.135 0.000 12 2 no 0.000 0 0
1 126 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 127 LYS QB 64 no 100.0 100.0 1.250 1.250 0.000 7 0 no 0.000 0 0
1 127 LYS QG 130 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 128 SER QB 129 no 100.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 129 GLU QB 50 no 100.0 100.0 0.368 0.368 0.000 8 0 no 0.000 0 0
1 131 GLN QB 63 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 133 LYS QB 62 no 100.0 100.0 0.674 0.674 0.000 7 0 no 0.000 0 0
1 134 LYS QB 114 no 100.0 100.0 0.713 0.713 0.000 4 0 no 0.000 0 0
1 135 GLU QB 76 no 100.0 100.0 0.416 0.416 0.000 6 0 no 0.000 0 0
1 135 GLU QG 141 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.000 0 0
1 136 LYS QB 94 no 100.0 100.0 0.107 0.107 0.000 5 0 no 0.000 0 0
1 137 LEU QB 27 no 100.0 99.8 0.953 0.955 0.002 10 2 no 0.049 0 0
1 137 LEU QD 43 no 100.0 100.0 0.575 0.575 0.000 9 1 no 0.000 0 0
1 138 ASN QB 60 no 100.0 100.0 1.922 1.922 0.000 8 4 no 0.000 0 0
1 138 ASN QD 15 no 100.0 100.0 0.010 0.010 0.000 13 11 no 0.000 0 0
1 139 ILE QG 154 no 100.0 100.0 0.447 0.447 0.000 1 0 no 0.000 0 0
1 140 TRP QB 13 no 100.0 100.0 0.545 0.545 0.000 13 0 no 0.000 0 0
1 141 SER QB 153 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 142 GLU QB 93 no 100.0 100.0 0.452 0.452 0.000 5 0 no 0.000 0 0
1 143 ASP QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
stop_
save_
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