NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
415416 |
2d9f   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2d9f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 157
_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 0.033
_Stereo_assign_list.Total_e_high_states 550.578
_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 9 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.072 0 0
1 10 TRP QB 61 no 100.0 100.0 0.548 0.548 0.000 12 2 no 0.000 0 0
1 11 LEU QB 81 no 100.0 99.8 0.969 0.971 0.002 10 4 no 0.064 0 0
1 11 LEU QD 29 no 100.0 100.0 10.688 10.690 0.002 21 8 no 0.064 0 0
1 12 ASP QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 14 LEU QD 24 no 100.0 100.0 10.076 10.076 0.000 23 9 no 0.004 0 0
1 15 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 16 ASN QB 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASN QD 143 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 GLY QA 85 no 100.0 100.0 0.804 0.804 0.000 9 0 no 0.015 0 0
1 18 LEU QB 39 no 100.0 100.0 1.197 1.197 0.000 18 8 no 0.011 0 0
1 18 LEU QD 20 no 100.0 100.0 9.196 9.196 0.000 25 10 no 0.014 0 0
1 19 LEU QB 71 no 100.0 100.0 3.419 3.419 0.000 11 3 no 0.000 0 0
1 19 LEU QD 10 no 100.0 100.0 9.991 9.992 0.000 29 9 no 0.012 0 0
1 20 ARG QB 48 no 100.0 100.0 3.307 3.307 0.000 15 2 no 0.006 0 0
1 21 LYS QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LYS QE 79 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 22 LYS QB 38 no 100.0 100.0 3.328 3.329 0.000 18 8 no 0.053 0 0
1 22 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.012 0 0
1 22 LYS QE 102 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.053 0 0
1 22 LYS QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QB 77 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.036 0 0
1 24 LEU QD 5 no 100.0 100.0 14.318 14.321 0.004 35 15 no 0.193 0 0
1 25 VAL QG 64 no 100.0 100.0 0.615 0.615 0.000 12 3 no 0.026 0 0
1 26 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 26 PRO QD 100 no 100.0 100.0 0.670 0.670 0.000 8 3 no 0.006 0 0
1 26 PRO QG 131 no 100.0 100.0 0.297 0.297 0.000 4 0 no 0.000 0 0
1 27 GLY QA 34 no 100.0 100.0 4.552 4.552 0.000 19 13 no 0.010 0 0
1 28 PRO QB 142 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 28 PRO QD 90 no 100.0 100.0 2.037 2.037 0.000 9 6 no 0.014 0 0
1 28 PRO QG 141 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 PRO QD 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 31 SER QB 40 no 100.0 100.0 0.877 0.877 0.000 18 9 no 0.017 0 0
1 32 SER QB 117 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 33 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.016 0 0
1 33 ARG QD 99 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
1 33 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 34 PRO QB 88 no 100.0 100.0 4.101 4.101 0.000 9 4 no 0.010 0 0
1 34 PRO QD 25 no 100.0 100.0 7.695 7.695 0.000 23 10 no 0.006 0 0
1 35 VAL QG 37 no 100.0 100.0 9.893 9.893 0.000 18 8 no 0.015 0 0
1 36 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 36 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 37 GLY QA 145 no 100.0 100.0 0.328 0.328 0.000 3 0 no 0.010 0 0
1 38 GLN QB 50 no 100.0 100.0 3.155 3.155 0.000 15 5 no 0.000 0 0
1 38 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.003 0 0
1 38 GLN QG 63 no 100.0 100.0 4.643 4.643 0.000 12 3 no 0.007 0 0
1 39 VAL QG 26 no 100.0 100.0 17.109 17.109 0.000 22 4 no 0.005 0 0
1 40 VAL QG 3 no 100.0 100.0 6.473 6.474 0.000 39 14 no 0.019 0 0
1 42 VAL QG 4 no 100.0 100.0 38.824 38.825 0.000 35 8 no 0.034 0 0
1 43 HIS QB 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 44 LEU QB 68 no 100.0 100.0 1.278 1.278 0.000 12 6 no 0.034 0 0
1 44 LEU QD 27 no 100.0 100.0 6.333 6.333 0.001 22 11 no 0.032 0 0
1 45 GLN QB 76 no 100.0 100.0 2.725 2.725 0.000 10 4 no 0.001 0 0
1 45 GLN QE 118 no 100.0 100.0 2.425 2.425 0.000 6 4 no 0.000 0 0
1 45 GLN QG 47 no 100.0 100.0 1.282 1.282 0.000 15 2 no 0.018 0 0
1 48 LEU QB 42 no 100.0 100.0 3.628 3.628 0.000 17 4 no 0.000 0 0
1 48 LEU QD 16 no 100.0 100.0 3.987 3.987 0.000 27 7 no 0.000 0 0
1 49 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 49 GLU QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASN QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 53 ARG QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 VAL QG 15 no 100.0 100.0 28.784 28.784 0.000 27 7 no 0.018 0 0
1 55 GLN QB 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 55 GLN QE 59 no 100.0 100.0 0.263 0.263 0.000 13 8 no 0.031 0 0
1 55 GLN QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 56 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.080 0 0
1 57 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 58 PRO QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 58 PRO QD 49 no 100.0 100.0 1.282 1.282 0.000 15 4 no 0.004 0 0
1 58 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.021 0 0
1 60 LEU QB 67 no 100.0 100.0 1.596 1.596 0.000 12 5 no 0.001 0 0
1 60 LEU QD 18 no 100.0 100.0 2.942 2.942 0.000 26 8 no 0.013 0 0
1 61 VAL QG 30 no 100.0 100.0 16.669 16.669 0.000 20 3 no 0.013 0 0
1 64 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.000 0 0
1 64 LEU QD 2 no 100.0 100.0 23.170 23.170 0.000 43 18 no 0.006 0 0
1 65 GLY QA 56 no 100.0 100.0 0.943 0.943 0.000 14 5 no 0.013 0 0
1 66 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.001 0 0
1 68 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.021 0 0
1 69 VAL QG 1 no 100.0 100.0 6.640 6.640 0.000 44 17 no 0.013 0 0
1 70 ILE QG 54 no 100.0 100.0 3.204 3.204 0.000 14 3 no 0.016 0 0
1 71 GLN QE 157 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.001 0 0
1 73 LEU QB 51 no 100.0 100.0 1.046 1.046 0.000 15 8 no 0.016 0 0
1 73 LEU QD 9 no 100.0 100.0 28.732 28.732 0.000 30 10 no 0.022 0 0
1 74 ASP QB 73 no 100.0 100.0 3.498 3.498 0.000 10 1 no 0.009 0 0
1 75 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 75 LEU QD 13 no 100.0 100.0 6.453 6.453 0.000 28 9 no 0.011 0 0
1 76 SER QB 45 no 100.0 100.0 1.100 1.100 0.000 17 7 no 0.019 0 0
1 77 VAL QG 6 no 100.0 100.0 21.734 21.734 0.001 34 11 no 0.037 0 0
1 78 PRO QB 120 no 100.0 100.0 0.932 0.932 0.000 5 5 no 0.004 0 0
1 78 PRO QD 21 no 100.0 100.0 1.547 1.547 0.000 25 12 no 0.000 0 0
1 78 PRO QG 57 no 100.0 100.0 1.761 1.761 0.000 14 6 no 0.030 0 0
1 79 LEU QB 75 no 100.0 100.0 0.652 0.652 0.000 10 4 no 0.000 0 0
1 79 LEU QD 14 no 100.0 100.0 21.356 21.356 0.000 28 13 no 0.030 0 0
1 80 MET QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 MET QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 ASP QB 33 no 100.0 100.0 2.791 2.791 0.000 19 7 no 0.031 0 0
1 82 VAL QG 8 no 100.0 100.0 37.741 37.741 0.000 31 12 no 0.017 0 0
1 83 GLY QA 89 no 100.0 100.0 4.625 4.625 0.000 9 6 no 0.006 0 0
1 84 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 84 GLU QG 46 no 100.0 99.8 1.223 1.225 0.003 15 1 no 0.131 0 0
1 87 MET QB 11 no 100.0 100.0 4.430 4.430 0.000 29 12 no 0.019 0 0
1 87 MET QG 19 no 100.0 99.8 1.674 1.677 0.003 25 6 no 0.193 0 0
1 88 VAL QG 17 no 100.0 100.0 12.326 12.326 0.000 26 5 no 0.015 0 0
1 91 ASP QB 23 no 100.0 100.0 1.039 1.039 0.000 23 8 no 0.014 0 0
1 93 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 93 LYS QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 94 TYR QB 41 no 100.0 100.0 2.021 2.021 0.000 17 4 no 0.000 0 0
1 95 CYS QB 28 no 100.0 100.0 5.651 5.651 0.000 21 3 no 0.015 0 0
1 96 TYR QB 115 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 97 GLY QA 62 no 100.0 100.0 1.993 1.993 0.000 12 3 no 0.026 0 0
1 98 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PRO QD 103 no 100.0 100.0 0.919 0.919 0.000 7 3 no 0.014 0 0
1 98 PRO QG 124 no 100.0 100.0 1.037 1.037 0.000 4 0 no 0.002 0 0
1 99 GLN QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 99 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 100 GLY QA 53 no 100.0 100.0 2.763 2.763 0.000 14 2 no 0.000 0 0
1 101 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
1 102 ARG QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 ARG QG 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 PRO QB 86 no 100.0 99.9 1.056 1.058 0.001 9 3 no 0.066 0 0
1 104 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 104 PRO QG 84 no 100.0 100.0 1.193 1.193 0.000 10 7 no 0.016 0 0
1 105 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 107 PRO QB 87 no 100.0 100.0 0.541 0.541 0.000 9 4 no 0.000 0 0
1 107 PRO QD 44 no 100.0 100.0 1.160 1.160 0.000 17 6 no 0.009 0 0
1 108 PRO QB 105 no 100.0 100.0 0.507 0.507 0.000 6 0 no 0.000 0 0
1 108 PRO QD 101 no 100.0 100.0 0.763 0.763 0.000 8 4 no 0.003 0 0
1 108 PRO QG 144 no 100.0 100.0 0.895 0.895 0.000 3 0 no 0.000 0 0
1 112 LEU QB 43 no 100.0 100.0 1.923 1.923 0.000 17 6 no 0.007 0 0
1 112 LEU QD 12 no 100.0 100.0 24.894 24.894 0.000 28 7 no 0.005 0 0
1 113 CYS QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 114 LEU QB 55 no 100.0 100.0 4.972 4.972 0.000 14 5 no 0.015 0 0
1 114 LEU QD 32 no 100.0 100.0 12.593 12.593 0.000 20 5 no 0.008 0 0
1 115 GLU QB 70 no 100.0 100.0 0.513 0.513 0.000 11 2 no 0.013 0 0
1 115 GLU QG 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.048 0 0
1 116 VAL QG 35 no 100.0 100.0 24.981 24.981 0.000 18 2 no 0.008 0 0
1 118 LEU QB 31 no 100.0 100.0 0.939 0.939 0.000 20 5 no 0.023 0 0
1 118 LEU QD 7 no 100.0 100.0 9.833 9.833 0.000 31 6 no 0.008 0 0
1 119 LYS QB 60 no 100.0 100.0 1.315 1.315 0.000 12 2 no 0.000 0 0
1 119 LYS QD 97 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 119 LYS QG 52 no 100.0 100.0 0.705 0.705 0.000 14 0 no 0.055 0 0
1 122 VAL QG 22 no 100.0 100.0 14.912 14.912 0.000 23 5 no 0.007 0 0
1 123 ASP QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 124 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 124 ARG QG 114 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 125 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 PRO QD 58 no 100.0 100.0 1.340 1.340 0.000 13 5 no 0.026 0 0
1 126 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LEU QB 135 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.187 0 0
1 127 LEU QD 96 no 80.0 95.0 0.205 0.215 0.011 8 2 no 0.152 0 0
1 131 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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