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 |
|
|
494885 |
2kyc   |
16945 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 144
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 4.2
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 8.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 50.124
_Stereo_assign_list.Total_e_high_states 329.330
_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 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 12 no 60.0 72.4 0.221 0.305 0.084 18 7 no 0.734 0 2
1 4 ASP QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QB 35 no 100.0 100.0 0.539 0.539 0.000 9 4 no 0.000 0 0
1 6 LEU QD 7 no 100.0 99.9 1.977 1.978 0.001 24 13 no 0.142 0 0
1 7 SER QB 34 no 100.0 100.0 3.216 3.217 0.001 9 2 no 0.095 0 0
1 10 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.066 0 0
1 15 LEU QD 5 no 85.0 81.8 1.601 1.956 0.356 26 3 yes 1.460 3 5
1 16 ARG QB 46 no 100.0 100.0 0.978 0.978 0.000 8 3 no 0.034 0 0
1 16 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 16 ARG QG 68 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 16 ARG QH1 143 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.026 0 0
1 17 ASP QB 21 no 100.0 100.0 2.139 2.140 0.000 14 3 no 0.037 0 0
1 18 CYS QB 142 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 19 GLN QE 51 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 21 PRO QB 53 no 100.0 99.8 0.634 0.635 0.001 7 0 no 0.068 0 0
1 21 PRO QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 24 PHE QD 27 no 100.0 100.0 6.643 6.643 0.000 11 6 no 0.000 0 0
1 24 PHE QE 50 no 100.0 100.0 12.561 12.562 0.000 8 6 no 0.051 0 0
1 25 SER QB 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 26 PRO QB 30 no 100.0 3.1 1.108 36.022 34.914 10 4 no 0.059 0 0
1 26 PRO QD 73 no 100.0 100.0 0.369 0.369 0.000 5 2 no 0.030 0 0
1 26 PRO QG 103 no 100.0 100.0 1.449 1.449 0.000 3 0 no 0.000 0 0
1 27 LYS QE 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 LYS QE 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 PHE QB 45 yes 100.0 51.6 0.447 0.866 0.419 8 3 yes 0.753 0 51
1 29 PHE QD 44 yes 100.0 100.0 40.671 40.671 0.000 8 3 no 0.018 0 0
1 29 PHE QE 69 yes 100.0 97.1 29.169 30.046 0.877 6 5 no 0.030 0 0
1 30 PHE QB 10 no 100.0 100.0 4.488 4.488 0.000 19 8 no 0.051 0 0
1 30 PHE QD 56 no 100.0 99.2 31.320 31.577 0.257 7 3 no 0.066 0 0
1 30 PHE QE 74 no 100.0 100.0 2.696 2.696 0.000 5 3 no 0.008 0 0
1 31 GLN QB 102 no 100.0 100.0 2.472 2.472 0.000 3 0 no 0.052 0 0
1 31 GLN QE 15 no 100.0 100.0 2.875 2.876 0.001 17 7 no 0.043 0 0
1 31 GLN QG 101 no 100.0 100.0 0.587 0.587 0.000 3 0 no 0.000 0 0
1 32 ILE QG 24 no 100.0 100.0 2.999 2.999 0.000 11 1 no 0.025 0 0
1 33 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.021 0 0
1 35 MET QB 16 no 100.0 100.0 1.115 1.115 0.000 17 11 no 0.016 0 0
1 35 MET QG 26 no 100.0 99.9 5.682 5.687 0.005 11 4 no 0.179 0 0
1 36 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LYS QE 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.021 0 0
1 38 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 38 LYS QD 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 LYS QE 49 no 100.0 0.0 0.000 0.007 0.007 8 4 no 0.152 0 0
1 38 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 SER QB 48 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.118 0 0
1 41 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLN QE 19 no 100.0 97.5 2.727 2.798 0.071 16 5 no 0.465 0 0
1 42 GLN QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QB 25 no 100.0 95.7 1.576 1.646 0.071 11 4 no 0.465 0 0
1 43 LEU QD 1 no 100.0 100.0 4.131 4.131 0.000 56 11 no 0.000 0 0
1 44 LYS QB 55 no 100.0 99.8 2.863 2.868 0.006 7 2 no 0.160 0 0
1 44 LYS QD 62 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.139 0 0
1 45 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ILE QG 32 no 100.0 100.0 0.578 0.578 0.000 9 0 no 0.016 0 0
1 47 PHE QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PHE QD 71 no 60.0 97.1 0.220 0.226 0.007 5 0 yes 1.024 2 5
1 48 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 50 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 50 LEU QD 8 no 100.0 100.0 4.276 4.276 0.000 20 4 no 0.000 0 0
1 51 ASP QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ASN QB 88 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.176 0 0
1 54 GLN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLN QE 40 no 0.0 0.0 0.000 0.003 0.003 8 2 no 0.091 0 0
1 54 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 SER QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PHE QB 67 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 57 PHE QD 29 no 80.0 88.6 10.219 11.534 1.315 10 4 yes 2.072 10 15
1 58 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 59 GLU QB 28 no 100.0 99.9 1.759 1.759 0.001 10 0 no 0.101 0 0
1 59 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 61 ASP QB 38 no 100.0 100.0 3.037 3.038 0.001 8 0 no 0.059 0 0
1 62 GLU QB 23 no 100.0 99.9 3.052 3.055 0.002 12 0 no 0.098 0 0
1 63 LEU QB 9 no 100.0 100.0 1.348 1.348 0.000 19 3 no 0.024 0 0
1 63 LEU QD 4 no 100.0 59.6 1.760 2.951 1.191 38 8 yes 1.025 1 2
1 64 LYS QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 64 LYS QG 85 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 65 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 TYR QD 100 yes 85.0 90.1 3.061 3.397 0.336 3 0 yes 1.613 3 4
1 65 TYR QE 72 yes 85.0 92.3 4.277 4.633 0.356 5 2 yes 1.938 2 3
1 66 PHE QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 66 PHE QD 43 no 70.0 57.6 1.824 3.168 1.344 8 3 yes 1.941 22 30
1 66 PHE QE 144 no 70.0 59.1 0.929 1.572 0.643 1 0 yes 1.698 14 14
1 67 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QD 6 no 100.0 83.6 11.871 14.197 2.326 25 10 yes 2.081 14 14
1 68 GLN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 GLN QE 17 no 100.0 99.9 3.926 3.931 0.004 16 3 no 0.153 0 0
1 68 GLN QG 33 no 100.0 99.9 2.523 2.526 0.003 9 2 no 0.109 0 0
1 69 ARG QB 39 no 100.0 97.1 3.682 3.790 0.108 8 1 no 0.088 0 0
1 69 ARG QG 60 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.285 0 0
1 70 PHE QB 54 no 100.0 100.0 0.516 0.516 0.000 7 1 no 0.000 0 0
1 70 PHE QD 36 no 75.0 54.2 3.226 5.947 2.721 9 5 yes 2.614 11 15
1 70 PHE QE 57 no 75.0 21.2 0.340 1.607 1.266 7 4 yes 2.130 9 16
1 71 GLU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 71 GLU QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 75 ARG QB 83 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.157 0 0
1 75 ARG QD 58 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.127 0 0
1 75 ARG QG 47 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.184 0 0
1 75 ARG QH2 96 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.098 0 0
1 76 VAL QG 11 no 100.0 83.8 5.552 6.627 1.074 18 3 no 0.000 0 0
1 77 LEU QB 22 no 100.0 100.0 2.032 2.033 0.001 13 4 no 0.056 0 0
1 77 LEU QD 2 no 100.0 100.0 4.721 4.721 0.000 53 18 no 0.047 0 0
1 80 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 81 GLU QB 13 no 100.0 99.9 2.951 2.953 0.002 18 10 no 0.080 0 0
1 83 LYS QB 81 no 100.0 100.0 0.633 0.633 0.000 4 0 no 0.000 0 0
1 83 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PHE QB 37 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.113 0 0
1 85 PHE QD 42 no 70.0 25.8 0.023 0.089 0.066 8 3 no 0.307 0 0
1 85 PHE QE 140 yes 85.0 91.9 1.029 1.120 0.091 2 2 no 0.655 0 1
1 86 LEU QB 80 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.173 0 0
1 86 LEU QD 20 no 100.0 100.0 0.350 0.350 0.000 14 0 no 0.000 0 0
1 90 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 HIS QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 92 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 94 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 96 LYS QD 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 96 LYS QG 31 no 100.0 0.0 0.000 0.153 0.153 10 6 no 0.019 0 0
1 97 ILE QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLU QB 14 no 100.0 100.0 2.873 2.874 0.000 17 2 no 0.067 0 0
1 101 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 PHE QB 18 no 100.0 99.9 1.889 1.890 0.002 16 4 no 0.093 0 0
1 103 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLN QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 105 MET QB 41 no 100.0 100.0 2.196 2.196 0.000 8 3 no 0.043 0 0
1 105 MET QG 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 106 VAL QG 3 no 100.0 100.0 23.282 23.282 0.000 52 18 no 0.000 0 0
1 107 GLN QB 75 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.124 0 0
1 107 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 107 GLN QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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