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 |
|
|
384240 |
1ka7   |
5211 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1ka7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_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 1
_Stereo_assign_list.Total_e_low_states 0.088
_Stereo_assign_list.Total_e_high_states 372.467
_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 2 ASP QB 116 no 100.0 100.0 0.070 0.070 0.000 4 1 no 0.000 0 0
1 4 VAL QG 29 no 100.0 100.0 11.266 11.266 0.000 16 7 no 0.015 0 0
1 6 VAL QG 11 no 100.0 100.0 13.919 13.919 0.000 26 7 no 0.013 0 0
1 7 TYR QB 81 no 100.0 100.0 0.024 0.024 0.000 8 2 no 0.000 0 0
1 8 HIS QB 79 no 100.0 95.9 1.556 1.622 0.066 8 1 no 0.194 0 0
1 9 GLY QA 87 no 100.0 100.0 0.307 0.307 0.000 7 1 no 0.000 0 0
1 10 LYS QB 63 no 100.0 100.0 0.001 0.001 0.000 10 6 no 0.000 0 0
1 10 LYS QD 117 no 100.0 100.0 0.005 0.005 0.000 4 2 no 0.000 0 0
1 10 LYS QE 142 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 LYS QG 76 no 100.0 100.0 1.546 1.546 0.000 9 5 no 0.000 0 0
1 11 ILE QG 28 no 100.0 100.0 0.777 0.778 0.000 16 6 no 0.008 0 0
1 12 SER QB 77 no 100.0 100.0 0.435 0.435 0.000 8 0 no 0.000 0 0
1 13 ARG QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLU QB 65 no 100.0 100.0 0.323 0.323 0.000 9 1 no 0.000 0 0
1 16 GLY QA 32 no 100.0 100.0 0.403 0.403 0.000 15 4 no 0.000 0 0
1 17 GLU QB 86 no 100.0 100.0 0.641 0.641 0.000 7 1 no 0.000 0 0
1 17 GLU QG 127 no 100.0 100.0 1.238 1.238 0.000 2 0 no 0.000 0 0
1 19 LEU QB 50 no 100.0 100.0 1.166 1.166 0.000 12 6 no 0.000 0 0
1 19 LEU QD 44 no 100.0 100.0 2.690 2.690 0.000 13 7 no 0.000 0 0
1 20 LEU QB 110 no 100.0 100.0 0.316 0.316 0.000 5 3 no 0.000 0 0
1 20 LEU QD 8 no 100.0 100.0 9.409 9.410 0.000 29 8 no 0.009 0 0
1 21 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 LEU QD 57 no 100.0 100.0 3.332 3.332 0.000 11 2 no 0.012 0 0
1 24 GLY QA 71 no 100.0 100.0 0.001 0.001 0.000 9 3 no 0.022 0 0
1 25 LEU QD 9 no 100.0 100.0 8.189 8.189 0.000 27 4 no 0.017 0 0
1 27 GLY QA 61 no 100.0 100.0 0.493 0.493 0.000 10 3 no 0.000 0 0
1 30 LEU QB 58 no 100.0 100.0 5.221 5.221 0.000 11 5 no 0.000 0 0
1 30 LEU QD 7 no 100.0 100.0 6.755 6.756 0.000 31 14 no 0.021 0 0
1 31 LEU QB 75 no 100.0 100.0 0.127 0.127 0.000 9 5 no 0.000 0 0
1 31 LEU QD 6 no 100.0 100.0 11.396 11.396 0.000 33 13 no 0.000 0 0
1 32 ARG QB 74 no 100.0 100.0 0.692 0.692 0.000 9 4 no 0.008 0 0
1 32 ARG QD 103 no 100.0 100.0 3.582 3.582 0.000 6 3 no 0.009 0 0
1 32 ARG QG 91 no 100.0 100.0 0.766 0.766 0.000 7 4 no 0.000 0 0
1 33 ASP QB 88 no 100.0 100.0 1.623 1.623 0.000 7 3 no 0.000 0 0
1 34 SER QB 56 no 100.0 99.9 0.471 0.472 0.000 11 2 no 0.013 0 0
1 35 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 35 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 37 VAL QG 18 no 100.0 100.0 7.118 7.118 0.000 20 7 no 0.004 0 0
1 38 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 38 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 39 GLY QA 106 no 100.0 100.0 0.080 0.080 0.000 5 1 no 0.000 0 0
1 40 VAL QG 1 no 100.0 100.0 22.045 22.045 0.000 41 13 no 0.018 0 0
1 41 TYR QB 73 no 100.0 100.0 0.801 0.801 0.000 9 4 no 0.000 0 0
1 42 CYS QB 67 no 100.0 100.0 2.269 2.269 0.000 9 2 no 0.000 0 0
1 43 LEU QB 39 no 100.0 100.0 1.079 1.079 0.000 14 8 no 0.000 0 0
1 43 LEU QD 12 no 100.0 99.9 4.769 4.773 0.004 26 8 no 0.057 0 0
1 44 CYS QB 82 no 100.0 99.8 0.227 0.228 0.000 8 3 no 0.019 0 0
1 45 VAL QG 5 no 100.0 100.0 10.858 10.859 0.001 34 5 no 0.025 0 0
1 46 LEU QB 60 no 100.0 100.0 4.561 4.561 0.000 10 2 no 0.000 0 0
1 46 LEU QD 21 no 100.0 100.0 28.934 28.934 0.001 19 5 no 0.022 0 0
1 47 TYR QB 93 no 100.0 100.0 0.001 0.001 0.000 7 5 no 0.029 0 0
1 48 HIS QB 96 no 100.0 100.0 0.200 0.200 0.000 6 0 no 0.000 0 0
1 49 GLY QA 101 no 100.0 100.0 0.308 0.308 0.000 6 2 no 0.000 0 0
1 50 TYR QB 66 no 100.0 100.0 1.004 1.004 0.000 9 2 no 0.000 0 0
1 51 ILE QG 54 no 100.0 99.9 1.094 1.095 0.001 11 0 no 0.027 0 0
1 52 TYR QB 42 no 100.0 100.0 1.834 1.834 0.000 13 5 no 0.000 0 0
1 54 TYR QB 105 no 100.0 100.0 0.316 0.316 0.000 5 1 no 0.000 0 0
1 55 ARG QB 19 no 100.0 100.0 2.501 2.501 0.000 20 13 no 0.000 0 0
1 55 ARG QD 85 no 100.0 100.0 1.067 1.067 0.000 8 5 no 0.000 0 0
1 55 ARG QG 23 no 100.0 100.0 0.199 0.199 0.000 17 13 no 0.000 0 0
1 56 VAL QG 4 no 100.0 100.0 28.642 28.642 0.000 37 9 no 0.000 0 0
1 58 GLN QB 26 no 100.0 100.0 1.750 1.751 0.000 16 5 no 0.020 0 0
1 58 GLN QE 59 no 100.0 100.0 0.479 0.479 0.000 11 7 no 0.000 0 0
1 58 GLN QG 14 no 100.0 100.0 2.921 2.921 0.000 24 9 no 0.000 0 0
1 62 GLY QA 43 no 100.0 100.0 4.039 4.039 0.000 13 7 no 0.000 0 0
1 63 SER QB 31 no 100.0 100.0 0.170 0.170 0.000 15 4 no 0.001 0 0
1 64 TRP QB 47 no 100.0 100.0 1.175 1.175 0.000 12 2 no 0.018 0 0
1 67 GLU QB 17 no 100.0 100.0 1.371 1.371 0.000 22 12 no 0.000 0 0
1 67 GLU QG 53 no 100.0 100.0 0.661 0.661 0.000 12 8 no 0.000 0 0
1 70 PRO QB 121 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 70 PRO QD 84 no 100.0 100.0 0.656 0.656 0.000 8 4 no 0.000 0 0
1 70 PRO QG 92 no 100.0 100.0 0.209 0.209 0.000 7 5 no 0.000 0 0
1 71 GLY QA 113 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.000 0 0
1 72 VAL QG 15 no 100.0 100.0 6.152 6.152 0.000 23 4 no 0.004 0 0
1 73 HIS QB 140 no 100.0 100.0 0.200 0.200 0.000 1 1 no 0.000 0 0
1 74 LYS QB 34 no 100.0 100.0 1.975 1.976 0.000 15 6 no 0.016 0 0
1 74 LYS QE 133 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 74 LYS QG 27 no 100.0 100.0 1.695 1.695 0.000 16 6 no 0.000 0 0
1 75 ARG QB 115 no 100.0 2.1 0.000 0.002 0.002 4 1 no 0.045 0 0
1 75 ARG QD 114 no 100.0 100.0 0.642 0.642 0.000 4 1 no 0.000 0 0
1 76 TYR QB 90 no 100.0 100.0 1.831 1.831 0.000 7 4 no 0.001 0 0
1 77 PHE QB 95 no 100.0 100.0 0.254 0.254 0.000 6 0 no 0.000 0 0
1 78 ARG QG 46 no 100.0 100.0 1.169 1.169 0.000 12 2 no 0.000 0 0
1 79 LYS QB 48 no 100.0 100.0 2.914 2.914 0.000 12 4 no 0.000 0 0
1 79 LYS QD 109 no 100.0 100.0 0.371 0.371 0.000 5 3 no 0.000 0 0
1 79 LYS QG 139 no 100.0 100.0 1.294 1.294 0.000 1 1 no 0.000 0 0
1 80 ILE QG 24 no 100.0 100.0 0.938 0.938 0.000 16 4 no 0.000 0 0
1 81 LYS QB 99 no 100.0 100.0 0.363 0.363 0.000 6 1 no 0.000 0 0
1 81 LYS QE 129 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 82 ASN QB 112 no 100.0 100.0 0.230 0.230 0.000 4 0 no 0.000 0 0
1 82 ASN QD 80 no 100.0 99.8 0.340 0.341 0.001 8 2 no 0.024 0 0
1 83 LEU QB 70 no 100.0 100.0 3.030 3.031 0.000 9 3 no 0.020 0 0
1 83 LEU QD 10 no 100.0 100.0 27.463 27.463 0.000 27 6 no 0.000 0 0
1 84 ILE QG 20 no 100.0 100.0 5.286 5.286 0.000 19 4 no 0.020 0 0
1 87 PHE QB 33 no 100.0 100.0 1.209 1.209 0.000 15 5 no 0.000 0 0
1 88 GLN QB 30 no 100.0 100.0 2.861 2.861 0.000 16 9 no 0.015 0 0
1 88 GLN QE 22 no 100.0 99.8 0.742 0.743 0.001 18 12 no 0.027 0 0
1 88 GLN QG 16 no 100.0 100.0 1.799 1.799 0.000 22 11 no 0.012 0 0
1 89 LYS QB 118 no 100.0 100.0 0.916 0.916 0.000 4 3 no 0.000 0 0
1 89 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 89 LYS QG 49 no 100.0 100.0 0.669 0.669 0.000 12 6 no 0.000 0 0
1 90 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 90 PRO QD 89 no 100.0 100.0 0.005 0.005 0.000 7 4 no 0.000 0 0
1 90 PRO QG 83 no 100.0 100.0 0.015 0.015 0.000 8 4 no 0.000 0 0
1 91 ASP QB 108 no 100.0 100.0 1.914 1.914 0.000 5 2 no 0.000 0 0
1 92 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 92 GLN QE 36 no 100.0 100.0 1.767 1.767 0.000 15 11 no 0.000 0 0
1 92 GLN QG 64 no 100.0 100.0 1.642 1.642 0.000 10 8 no 0.000 0 0
1 93 GLY QA 94 no 100.0 100.0 1.065 1.065 0.000 6 0 no 0.000 0 0
1 94 ILE QG 55 no 100.0 100.0 1.627 1.627 0.000 11 1 no 0.000 0 0
1 95 VAL QG 2 no 100.0 100.0 10.837 10.838 0.001 38 10 no 0.029 0 0
1 96 ILE QG 69 no 100.0 100.0 3.981 3.983 0.002 9 3 no 0.039 0 0
1 97 PRO QB 38 no 100.0 99.6 0.496 0.498 0.002 14 7 no 0.043 0 0
1 97 PRO QD 52 no 100.0 100.0 2.900 2.900 0.000 12 8 no 0.000 0 0
1 97 PRO QG 40 no 100.0 100.0 1.564 1.564 0.000 14 11 no 0.000 0 0
1 98 LEU QB 51 no 100.0 100.0 3.926 3.926 0.000 12 7 no 0.000 0 0
1 98 LEU QD 3 no 100.0 100.0 25.449 25.449 0.001 38 13 no 0.020 0 0
1 99 GLN QB 35 no 100.0 100.0 2.726 2.727 0.001 15 8 no 0.023 0 0
1 99 GLN QE 131 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 99 GLN QG 72 no 100.0 100.0 0.265 0.265 0.000 9 4 no 0.000 0 0
1 100 TYR QB 68 no 100.0 100.0 0.033 0.033 0.000 9 3 no 0.150 0 0
1 101 PRO QB 62 no 100.0 99.6 0.153 0.154 0.001 10 5 no 0.024 0 0
1 101 PRO QD 126 no 100.0 100.0 0.091 0.091 0.000 3 3 no 0.000 0 0
1 101 PRO QG 45 no 100.0 100.0 1.709 1.709 0.000 13 8 no 0.000 0 0
1 102 VAL QG 13 no 100.0 100.0 19.480 19.481 0.000 25 5 no 0.015 0 0
1 103 GLU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 103 GLU QG 102 no 100.0 100.0 0.082 0.082 0.000 6 3 no 0.000 0 0
1 104 LYS QB 41 no 100.0 100.0 0.013 0.013 0.000 13 4 no 0.000 0 0
1 104 LYS QD 25 no 100.0 100.0 2.462 2.462 0.000 16 5 no 0.000 0 0
1 105 LYS QB 107 no 100.0 100.0 1.439 1.439 0.000 5 2 no 0.000 0 0
1 105 LYS QD 128 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
2 4 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 LEU QD 138 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
2 6 ILE QG 124 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
2 7 TYR QB 137 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 9 GLN QB 119 no 100.0 100.0 0.037 0.037 0.000 3 0 no 0.000 0 0
2 9 GLN QG 104 no 100.0 100.0 0.036 0.036 0.000 6 5 no 0.000 0 0
2 10 VAL QG 37 no 100.0 100.0 0.243 0.243 0.000 14 5 no 0.000 0 0
2 11 GLN QE 136 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 11 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 12 LYS QB 135 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 12 LYS QE 134 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
stop_
save_
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