NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443912 |
2kfs   |
16188 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kfs
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 136
_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 30
_Stereo_assign_list.Total_e_low_states 0.103
_Stereo_assign_list.Total_e_high_states 137.030
_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 4 PRO QD 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 6 ARG QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 78 no 100.0 99.9 1.159 1.160 0.001 3 0 no 0.080 0 0
1 12 LEU QD 45 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.087 0 0
1 14 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 18 ILE QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 22 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 23 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 12 no 100.0 100.0 7.310 7.312 0.001 13 0 no 0.093 0 0
1 25 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 25 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.070 0 0
1 27 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 27 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ASP QB 124 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.128 0 0
1 29 GLU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 29 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 33 ASP QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 34 LEU QB 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 35 PRO QB 77 no 100.0 100.0 1.568 1.568 0.000 3 0 no 0.032 0 0
1 35 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 PRO QG 121 no 100.0 100.0 1.046 1.046 0.000 2 0 no 0.003 0 0
1 36 ARG QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QD 44 no 100.0 99.5 1.099 1.105 0.006 6 0 no 0.153 0 0
1 37 VAL QG 5 no 100.0 100.0 11.226 11.226 0.000 20 3 no 0.030 0 0
1 39 GLU QB 43 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.197 0 0
1 39 GLU QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 LEU QD 15 no 0.0 0.0 0.000 0.000 0.000 12 0 no 0.046 0 0
1 41 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 43 VAL QG 10 no 100.0 100.0 8.532 8.533 0.000 15 0 no 0.060 0 0
1 44 PRO QB 41 no 100.0 100.0 3.321 3.322 0.000 6 0 no 0.054 0 0
1 44 PRO QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QG 76 no 100.0 100.0 0.602 0.602 0.000 3 0 no 0.011 0 0
1 45 VAL QG 18 no 100.0 100.0 7.265 7.267 0.001 11 0 no 0.093 0 0
1 48 VAL QG 11 no 100.0 100.0 10.525 10.527 0.001 15 1 no 0.071 0 0
1 50 GLN QG 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 51 GLN QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 GLN QG 40 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.110 0 0
1 52 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 ARG QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.102 0 0
1 53 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 54 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 56 HIS QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 60 VAL QG 3 no 100.0 99.9 2.544 2.546 0.003 20 2 no 0.114 0 0
1 61 ARG QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.017 0 0
1 62 ARG QB 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 GLY QA 29 no 100.0 99.6 0.796 0.800 0.004 7 3 no 0.095 0 0
1 66 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.067 0 0
1 67 VAL QG 2 no 100.0 99.9 7.851 7.855 0.004 21 3 no 0.095 0 0
1 68 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 69 PRO QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLN QE 75 no 100.0 99.5 1.528 1.536 0.008 3 0 no 0.135 0 0
1 71 VAL QG 6 no 100.0 100.0 3.880 3.880 0.001 17 3 no 0.050 0 0
1 72 PHE QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 PHE QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 78 GLN QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 VAL QG 23 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.111 0 0
1 80 VAL QG 9 no 100.0 100.0 8.697 8.699 0.002 15 0 no 0.081 0 0
1 81 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 LEU QD 16 no 100.0 0.0 0.000 0.006 0.006 12 6 no 0.111 0 0
1 84 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 PRO QD 28 no 100.0 99.9 0.488 0.489 0.000 7 0 no 0.079 0 0
1 84 PRO QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLY QA 98 no 100.0 100.0 0.462 0.462 0.000 2 0 no 0.000 0 0
1 86 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QD 13 no 100.0 100.0 11.739 11.744 0.005 13 3 no 0.090 0 0
1 87 LEU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QD 4 no 100.0 100.0 7.390 7.391 0.000 20 3 no 0.039 0 0
1 89 ILE QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.065 0 0
1 91 HIS QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 92 ASP QB 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 93 GLY QA 47 no 100.0 100.0 0.673 0.673 0.000 5 0 no 0.028 0 0
1 95 TYR QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 96 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 ARG QG 17 no 100.0 100.0 1.006 1.006 0.000 11 0 no 0.052 0 0
1 97 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ILE QG 22 no 100.0 99.9 3.564 3.568 0.004 10 2 no 0.090 0 0
1 101 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 TRP QB 34 no 100.0 100.0 1.358 1.358 0.000 6 0 no 0.000 0 0
1 104 LEU QB 26 no 100.0 99.2 0.524 0.528 0.004 8 0 no 0.088 0 0
1 104 LEU QD 14 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.111 0 0
1 105 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ASP QB 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 109 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 LEU QB 32 no 100.0 100.0 0.436 0.437 0.000 6 0 no 0.032 0 0
1 111 LEU QD 25 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.125 0 0
1 113 ILE QG 59 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
1 116 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 ARG QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
1 119 ARG QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 120 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 122 VAL QG 24 no 100.0 100.0 7.053 7.053 0.000 8 0 no 0.000 0 0
1 123 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 124 ASN QB 54 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.097 0 0
1 126 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 128 VAL QG 1 no 100.0 100.0 3.699 3.700 0.001 23 3 no 0.061 0 0
1 131 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LEU QD 30 no 100.0 99.7 1.894 1.901 0.006 6 0 no 0.124 0 0
1 132 HIS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 134 HIS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 GLN QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.110 0 0
1 135 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 137 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 137 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.061 0 0
1 138 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 GLU QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 139 VAL QG 7 no 100.0 100.0 11.838 11.838 0.000 16 0 no 0.043 0 0
1 140 VAL QG 19 no 100.0 100.0 5.535 5.535 0.000 10 0 no 0.036 0 0
1 141 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.052 0 0
1 141 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.099 0 0
1 142 ARG QD 81 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 144 GLN QB 27 no 100.0 100.0 0.317 0.317 0.000 7 0 no 0.018 0 0
1 144 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 146 MET QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 MET QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, May 20, 2024 9:57:33 AM GMT (wattos1)