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 |
|
|
444697 |
2ki8   |
16267 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ki8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 132
_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 0.510
_Stereo_assign_list.Total_e_high_states 380.560
_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 14 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 16 ASN QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LEU QB 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 LEU QD 42 no 100.0 0.0 0.000 0.026 0.026 12 4 no 0.275 0 0
1 18 TYR QB 109 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 20 GLN QB 55 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 20 GLN QE 88 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 LEU QB 34 no 100.0 100.0 0.493 0.493 0.000 14 7 no 0.018 0 0
1 24 LEU QD 13 no 100.0 99.9 8.195 8.203 0.008 26 3 no 0.162 0 0
1 25 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 GLU QG 83 no 100.0 0.0 0.000 0.020 0.020 6 2 no 0.216 0 0
1 26 VAL QG 3 no 100.0 100.0 23.654 23.655 0.000 45 8 no 0.060 0 0
1 27 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 29 ILE QG 52 no 100.0 0.0 0.000 0.002 0.002 10 0 no 0.123 0 0
1 30 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 34 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLN QB 129 no 0.0 0.0 0.000 0.006 0.006 2 0 no 0.255 0 0
1 40 VAL QG 79 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.163 0 0
1 43 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 47 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 GLU QG 128 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.117 0 0
1 48 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 49 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 52 VAL QG 8 no 100.0 100.0 16.986 16.989 0.002 39 10 no 0.073 0 0
1 53 ASN QB 117 no 95.0 100.0 0.263 0.263 0.000 3 2 no 0.000 0 0
1 54 TYR QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 56 GLU QB 44 no 100.0 100.0 0.561 0.561 0.000 12 5 no 0.021 0 0
1 56 GLU QG 28 no 100.0 99.7 0.390 0.391 0.001 14 3 no 0.097 0 0
1 57 ILE QG 27 no 100.0 100.0 2.244 2.244 0.000 14 0 no 0.052 0 0
1 58 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.007 0 0
1 58 ASN QD 39 no 100.0 96.0 4.593 4.781 0.189 12 0 no 0.799 0 4
1 59 GLU QB 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.040 0 0
1 59 GLU QG 54 no 0.0 0.0 0.000 0.006 0.006 10 4 no 0.120 0 0
1 60 GLU QG 51 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.052 0 0
1 61 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 TRP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASN QD 69 no 0.0 0.0 0.000 0.000 0.000 8 4 no 0.068 0 0
1 65 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.031 0 0
1 65 LEU QD 15 no 100.0 100.0 11.911 11.915 0.003 25 4 no 0.074 0 0
1 67 LEU QB 43 no 100.0 100.0 0.801 0.801 0.000 12 5 no 0.000 0 0
1 67 LEU QD 2 no 100.0 100.0 33.047 33.055 0.007 49 14 no 0.159 0 0
1 68 GLN QB 50 no 90.0 99.7 2.039 2.044 0.005 11 4 no 0.130 0 0
1 68 GLN QE 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 GLN QG 75 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.111 0 0
1 72 ARG QB 82 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.003 0 0
1 72 ARG QD 81 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.066 0 0
1 73 VAL QG 11 no 100.0 100.0 24.023 24.024 0.001 32 2 no 0.086 0 0
1 74 LYS QB 47 no 75.0 96.6 0.103 0.107 0.004 11 1 no 0.265 0 0
1 74 LYS QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 LYS QE 113 no 100.0 0.0 0.000 0.003 0.003 4 2 no 0.116 0 0
1 74 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 VAL QG 24 no 100.0 100.0 13.519 13.519 0.000 16 0 no 0.033 0 0
1 76 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 78 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLU QG 38 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.095 0 0
1 79 PHE QB 61 no 100.0 100.0 1.109 1.109 0.000 8 0 no 0.000 0 0
1 80 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLU QB 46 no 100.0 100.0 1.597 1.597 0.000 11 0 no 0.023 0 0
1 81 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 82 VAL QG 9 no 100.0 99.9 11.599 11.610 0.011 36 12 no 0.119 0 0
1 83 VAL QG 4 no 100.0 99.9 21.922 21.938 0.016 43 12 no 0.144 0 0
1 84 VAL QG 7 no 100.0 100.0 32.870 32.872 0.002 40 5 no 0.080 0 0
1 85 PHE QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 32 no 95.0 0.0 0.000 0.014 0.014 14 6 no 0.166 0 0
1 87 LYS QD 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 87 LYS QE 56 no 100.0 0.0 0.000 0.022 0.022 10 8 no 0.166 0 0
1 87 LYS QG 19 no 100.0 99.5 0.563 0.566 0.003 19 8 no 0.134 0 0
1 88 LYS QB 45 no 100.0 0.0 0.000 0.008 0.008 12 8 no 0.401 0 0
1 88 LYS QD 68 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.049 0 0
1 88 LYS QE 20 no 100.0 97.6 0.349 0.358 0.009 18 8 no 0.401 0 0
1 88 LYS QG 41 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.070 0 0
1 89 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 90 ASP QB 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.078 0 0
1 91 VAL QG 6 no 100.0 100.0 29.030 29.031 0.001 41 16 no 0.097 0 0
1 92 PRO QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 PRO QD 35 no 100.0 100.0 0.627 0.627 0.000 13 6 no 0.029 0 0
1 94 GLY QA 112 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 95 MET QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.029 0 0
1 95 MET QG 37 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.018 0 0
1 96 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 PHE QB 85 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 98 ILE QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 99 PRO QB 48 no 100.0 99.8 0.911 0.913 0.002 11 2 no 0.078 0 0
1 99 PRO QD 26 no 100.0 100.0 0.543 0.543 0.000 14 0 no 0.020 0 0
1 101 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 102 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 102 PRO QD 23 no 100.0 99.7 1.817 1.822 0.005 17 6 no 0.133 0 0
1 102 PRO QG 18 no 100.0 100.0 0.461 0.461 0.000 19 7 no 0.040 0 0
1 103 TYR QB 90 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 105 ASN QB 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 105 ASN QD 58 no 100.0 99.8 3.251 3.257 0.007 9 0 no 0.154 0 0
1 106 MET QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 MET QG 21 no 100.0 99.5 0.520 0.522 0.003 18 10 no 0.111 0 0
1 107 VAL QG 12 no 100.0 100.0 17.798 17.799 0.000 27 2 no 0.051 0 0
1 108 ILE QG 60 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.055 0 0
1 109 ASP QB 36 no 100.0 99.9 1.918 1.919 0.001 12 0 no 0.062 0 0
1 110 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 113 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 MET QB 132 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.143 0 0
1 117 MET QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.041 0 0
1 118 PRO QD 53 no 95.0 98.9 0.350 0.354 0.004 10 4 no 0.143 0 0
1 119 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLN QG 71 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.146 0 0
1 121 LYS QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLY QA 17 no 100.0 99.6 1.392 1.398 0.006 21 4 no 0.181 0 0
1 124 LYS QG 70 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.146 0 0
1 125 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 VAL QG 22 no 100.0 100.0 21.595 21.596 0.001 17 3 no 0.065 0 0
1 128 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 128 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 129 LYS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.052 0 0
1 129 LYS QD 111 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.055 0 0
1 131 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 132 GLU QB 49 no 100.0 100.0 0.349 0.349 0.000 11 4 no 0.051 0 0
1 133 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 134 VAL QG 5 no 100.0 100.0 25.045 25.048 0.003 42 7 no 0.099 0 0
1 135 LEU QB 25 no 100.0 99.9 1.181 1.181 0.001 15 9 no 0.080 0 0
1 135 LEU QD 16 no 100.0 99.7 11.473 11.507 0.033 24 7 no 0.207 0 0
1 136 SER QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 VAL QG 10 no 100.0 100.0 13.698 13.699 0.002 34 8 no 0.069 0 0
1 138 LYS QB 67 no 100.0 100.0 0.411 0.411 0.000 8 3 no 0.028 0 0
1 138 LYS QG 31 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.103 0 0
1 139 GLU QB 40 no 100.0 100.0 2.363 2.363 0.000 12 3 no 0.000 0 0
1 140 LEU QD 1 no 100.0 99.8 11.280 11.307 0.028 52 17 no 0.126 0 0
1 141 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 141 LEU QD 14 no 100.0 99.9 20.579 20.591 0.013 26 9 no 0.210 0 0
1 142 GLU QG 29 no 100.0 99.9 0.243 0.244 0.000 14 4 no 0.056 0 0
1 144 ILE QG 57 no 100.0 98.9 0.385 0.389 0.004 9 0 no 0.118 0 0
stop_
save_
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