NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
475993 |
2kyy   |
16991 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kyy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_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 0.706
_Stereo_assign_list.Total_e_high_states 382.793
_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 1 MET QB 100 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.060 0 0
1 1 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 2 ARG QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 2 ARG QD 107 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.093 0 0
1 2 ARG QG 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 SER QB 99 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.085 0 0
1 6 ASP QB 34 no 100.0 0.0 0.000 0.002 0.002 20 0 no 0.092 0 0
1 7 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 7 LEU QD 5 no 100.0 100.0 11.865 11.867 0.002 68 28 no 0.094 0 0
1 9 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.037 0 0
1 10 GLU QG 105 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.130 0 0
1 11 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.000 0 0
1 11 LEU QD 2 no 100.0 99.8 17.245 17.273 0.027 76 22 no 0.230 0 0
1 12 ASN QB 97 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 12 ASN QD 78 no 0.0 0.0 0.000 0.002 0.002 12 4 no 0.087 0 0
1 14 VAL QG 10 no 100.0 99.9 20.469 20.491 0.022 58 10 no 0.208 0 0
1 15 ASP QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLU QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 SER QB 59 no 0.0 0.0 0.000 0.003 0.003 16 8 no 0.170 0 0
1 19 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 20 ILE QG 148 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 21 GLU QB 77 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.074 0 0
1 21 GLU QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LYS QB 140 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.122 0 0
1 23 LYS QD 96 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.092 0 0
1 23 LYS QE 42 no 100.0 0.0 0.000 0.002 0.002 20 12 no 0.074 0 0
1 24 ARG QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 24 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 95 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.185 0 0
1 28 MET QG 39 no 100.0 0.0 0.000 0.002 0.002 20 8 no 0.145 0 0
1 30 LYS QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 VAL QG 18 no 100.0 100.0 14.825 14.828 0.003 50 12 no 0.120 0 0
1 33 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.036 0 0
1 36 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 37 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 PHE QB 58 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 41 ASN QD 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.067 0 0
1 43 PRO QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.019 0 0
1 49 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 50 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 LEU QD 8 no 100.0 99.9 10.995 11.004 0.009 62 8 no 0.125 0 0
1 51 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 51 LEU QD 13 no 100.0 99.3 4.384 4.414 0.030 56 16 no 0.230 0 0
1 52 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 53 GLY QA 26 no 100.0 99.9 0.978 0.979 0.001 26 8 no 0.094 0 0
1 54 VAL QG 1 no 100.0 99.9 13.358 13.375 0.017 80 12 no 0.225 0 0
1 56 TRP QB 67 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 58 ILE QG 52 no 100.0 0.0 0.000 0.004 0.004 16 0 no 0.092 0 0
1 59 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 ASN QD 60 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.038 0 0
1 61 LYS QB 66 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.310 0 0
1 61 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 GLY QA 90 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.089 0 0
1 63 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.056 0 0
1 65 VAL QG 19 no 100.0 100.0 53.376 53.389 0.013 46 16 no 0.267 0 0
1 66 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 67 ARG QB 109 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.000 0 0
1 67 ARG QD 147 no 100.0 0.0 0.000 0.011 0.011 4 4 no 0.267 0 0
1 67 ARG QG 104 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.082 0 0
1 68 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 68 PRO QG 44 no 95.0 99.5 1.317 1.324 0.006 18 6 no 0.197 0 0
1 69 VAL QG 20 no 100.0 98.1 1.051 1.070 0.020 36 0 no 0.161 0 0
1 70 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 71 LEU QB 75 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 71 LEU QD 3 no 100.0 100.0 16.695 16.697 0.002 72 30 no 0.094 0 0
1 72 PRO QD 53 no 100.0 0.0 0.000 0.001 0.001 16 4 no 0.070 0 0
1 72 PRO QG 43 no 100.0 100.0 1.073 1.073 0.000 18 2 no 0.000 0 0
1 73 ASP QB 74 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.108 0 0
1 74 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 PRO QG 23 no 100.0 99.9 4.085 4.089 0.004 34 10 no 0.119 0 0
1 76 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 76 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 VAL QG 4 no 100.0 99.9 32.424 32.444 0.020 68 16 no 0.252 0 0
1 78 GLN QB 37 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 78 GLN QE 61 no 100.0 0.0 0.000 0.040 0.040 16 16 no 0.260 0 0
1 78 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.036 0 0
1 79 ARG QB 65 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.096 0 0
1 79 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.038 0 0
1 80 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.020 0 0
1 81 LEU QB 22 no 100.0 99.0 1.965 1.986 0.021 36 12 no 0.174 0 0
1 81 LEU QD 17 no 100.0 100.0 15.507 15.510 0.003 52 16 no 0.135 0 0
1 84 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 84 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 85 CYS QB 50 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 87 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 MET QG 49 no 100.0 0.0 0.000 0.031 0.031 16 0 no 0.322 0 0
1 89 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 89 LEU QD 15 no 100.0 99.8 25.458 25.517 0.059 52 10 no 0.307 0 0
1 90 ASN QD 108 no 95.0 0.0 0.000 0.001 0.001 8 8 no 0.071 0 0
1 91 VAL QG 12 no 100.0 99.6 5.584 5.605 0.021 56 16 no 0.230 0 0
1 93 LEU QD 21 no 100.0 99.8 5.440 5.448 0.009 36 10 no 0.172 0 0
1 95 PRO QB 30 no 100.0 99.9 2.514 2.517 0.003 24 10 no 0.120 0 0
1 95 PRO QD 48 no 100.0 0.0 0.000 0.004 0.004 16 0 no 0.124 0 0
1 95 PRO QG 40 no 100.0 99.6 3.308 3.321 0.012 20 10 no 0.172 0 0
1 96 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 96 GLU QG 47 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.093 0 0
1 97 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 12 12 no 0.000 0 0
1 97 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 28 16 no 0.033 0 0
1 98 GLN QE 130 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.250 0 0
1 98 GLN QG 86 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.113 0 0
1 99 LEU QB 31 no 100.0 99.0 3.650 3.688 0.038 22 8 no 0.239 0 0
1 99 LEU QD 11 no 100.0 99.6 10.986 11.026 0.040 58 20 no 0.260 0 0
1 100 GLU QB 71 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.129 0 0
1 101 GLN QB 46 no 100.0 100.0 0.846 0.846 0.000 16 0 no 0.000 0 0
1 101 GLN QE 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 101 GLN QG 32 no 95.0 0.0 0.000 0.023 0.023 20 0 no 0.207 0 0
1 102 VAL QG 14 no 100.0 100.0 26.028 26.034 0.006 54 12 no 0.135 0 0
1 103 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 105 LYS QB 27 no 100.0 100.0 2.274 2.274 0.001 24 6 no 0.071 0 0
1 105 LYS QD 63 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.081 0 0
1 105 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 107 LEU QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 108 LEU QD 6 no 100.0 99.9 30.100 30.136 0.036 66 18 no 0.199 0 0
1 109 VAL QG 9 no 100.0 100.0 13.117 13.119 0.002 60 8 no 0.147 0 0
1 110 VAL QG 7 no 100.0 100.0 22.448 22.455 0.007 64 16 no 0.127 0 0
1 111 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 VAL QG 16 no 100.0 100.0 5.693 5.693 0.000 52 16 no 0.000 0 0
1 113 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 113 PRO QD 70 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 114 GLU QB 84 no 100.0 0.0 0.000 0.025 0.025 8 0 no 0.286 0 0
1 114 GLU QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 ASP QB 45 no 100.0 0.0 0.000 0.009 0.009 16 0 no 0.203 0 0
1 117 VAL QG 24 no 100.0 99.7 3.029 3.039 0.009 28 0 no 0.176 0 0
1 119 HIS QB 28 no 100.0 0.0 0.000 0.033 0.033 24 8 no 0.375 0 0
1 120 LYS QD 124 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 120 LYS QE 83 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.073 0 0
1 120 LYS QG 82 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.115 0 0
1 121 PRO QD 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 ILE QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 TYR QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 LYS QG 101 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.136 0 0
1 125 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 125 LYS QE 119 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.139 0 0
1 125 LYS QG 81 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.202 0 0
1 129 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 130 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.038 0 0
1 136 ARG QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 ILE QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 140 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 145 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 146 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 LEU QD 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 9, 2024 11:41:18 PM GMT (wattos1)