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 |
|
|
608875 |
5kpe   |
30128 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kpe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 161
_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 0.141
_Stereo_assign_list.Total_e_high_states 48.531
_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 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 GLN QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ASP QB 147 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 4 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 VAL QG 54 no 100.0 99.7 0.703 0.706 0.002 15 2 no 0.184 0 0
1 6 GLU QB 63 no 100.0 99.5 0.763 0.767 0.004 14 4 no 0.223 0 0
1 6 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QB 12 no 100.0 100.0 0.661 0.661 0.000 26 11 no 0.004 0 0
1 9 LYS QD 44 no 90.0 100.0 0.529 0.529 0.000 17 5 no 0.053 0 0
1 9 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.060 0 0
1 9 LYS QG 48 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.175 0 0
1 10 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 10 GLN QE 148 no 100.0 0.0 0.000 0.003 0.003 4 4 no 0.121 0 0
1 10 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.078 0 0
1 13 ILE QG 51 no 50.0 100.0 0.003 0.003 0.000 15 0 no 0.000 0 0
1 15 ILE QG 120 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 16 PHE QB 78 no 90.0 100.0 0.238 0.238 0.000 12 2 no 0.029 0 0
1 17 GLN QB 31 no 50.0 100.0 0.024 0.024 0.000 19 2 no 0.000 0 0
1 17 GLN QE 105 no 100.0 0.0 0.000 0.002 0.002 8 2 no 0.099 0 0
1 18 LEU QB 14 no 10.0 100.0 0.001 0.001 0.000 25 6 no 0.000 0 0
1 18 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 18 10 no 0.000 0 0
1 19 TRP QB 74 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 20 LYS QB 67 no 100.0 100.0 0.503 0.503 0.000 13 1 no 0.041 0 0
1 20 LYS QD 103 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 20 LYS QE 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QG 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ASN QB 85 no 95.0 100.0 0.104 0.104 0.000 11 4 no 0.000 0 0
1 21 ASN QD 40 no 100.0 99.0 0.329 0.332 0.003 18 7 no 0.158 0 0
1 22 PRO QB 77 no 100.0 100.0 0.335 0.335 0.000 12 2 no 0.044 0 0
1 22 PRO QD 38 no 45.0 99.0 0.025 0.025 0.000 18 5 no 0.057 0 0
1 22 PRO QG 33 no 100.0 99.5 0.530 0.533 0.003 19 3 no 0.158 0 0
1 24 ASP QB 66 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.053 0 0
1 25 PRO QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 PRO QD 57 no 10.0 100.0 0.000 0.000 0.000 15 6 no 0.000 0 0
1 25 PRO QG 117 no 100.0 100.0 0.812 0.812 0.000 6 0 no 0.000 0 0
1 26 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLN QB 50 no 100.0 99.9 0.716 0.716 0.001 16 8 no 0.084 0 0
1 28 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 28 GLN QG 69 no 20.0 99.4 0.015 0.015 0.000 13 2 no 0.041 0 0
1 29 GLU QB 107 no 95.0 100.0 0.070 0.070 0.000 7 2 no 0.000 0 0
1 29 GLU QG 84 no 100.0 97.7 0.133 0.136 0.003 11 3 no 0.230 0 0
1 30 LEU QB 55 no 100.0 99.9 1.066 1.067 0.001 15 5 no 0.110 0 0
1 30 LEU QD 2 no 100.0 99.9 7.506 7.512 0.006 43 11 no 0.121 0 0
1 31 LEU QB 29 no 100.0 100.0 0.127 0.127 0.000 20 10 no 0.000 0 0
1 31 LEU QD 1 no 100.0 100.0 8.688 8.688 0.000 50 14 no 0.033 0 0
1 32 ASN QB 21 no 100.0 99.9 0.470 0.470 0.000 24 10 no 0.084 0 0
1 32 ASN QD 56 no 100.0 99.7 1.517 1.521 0.004 15 6 no 0.151 0 0
1 33 LYS QB 43 no 100.0 100.0 0.531 0.531 0.000 17 4 no 0.000 0 0
1 33 LYS QD 161 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 33 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 34 ILE QG 13 no 100.0 100.0 0.263 0.263 0.000 25 5 no 0.036 0 0
1 35 LEU QB 22 no 100.0 99.9 0.293 0.293 0.000 23 7 no 0.056 0 0
1 35 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.000 0 0
1 36 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 PRO QB 99 no 40.0 100.0 0.060 0.060 0.000 9 0 no 0.000 0 0
1 37 PRO QD 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 PRO QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ASP QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 VAL QG 58 no 100.0 0.0 0.000 0.002 0.002 14 0 no 0.122 0 0
1 40 LEU QB 19 no 100.0 99.8 0.677 0.678 0.001 24 8 no 0.151 0 0
1 40 LEU QD 28 no 100.0 0.0 0.000 0.005 0.005 20 10 no 0.186 0 0
1 41 ASP QB 79 no 100.0 100.0 0.211 0.211 0.000 12 3 no 0.000 0 0
1 42 GLN QB 53 no 100.0 100.0 0.542 0.542 0.000 15 2 no 0.000 0 0
1 42 GLN QE 160 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 42 GLN QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.004 0 0
1 44 ARG QB 68 no 100.0 100.0 0.181 0.181 0.000 13 2 no 0.007 0 0
1 44 ARG QD 90 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 44 ARG QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 GLU QG 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 48 ARG QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.062 0 0
1 49 GLU QB 83 no 100.0 100.0 0.417 0.417 0.000 11 3 no 0.000 0 0
1 49 GLU QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QB 11 no 100.0 100.0 1.687 1.687 0.000 28 9 no 0.011 0 0
1 50 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 30 8 no 0.006 0 0
1 51 GLN QB 62 no 95.0 99.9 0.425 0.425 0.000 14 4 no 0.062 0 0
1 51 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.043 0 0
1 52 LYS QB 71 no 50.0 100.0 0.171 0.171 0.000 13 4 no 0.000 0 0
1 52 LYS QD 146 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 LYS QE 145 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 52 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 GLN QB 20 no 70.0 100.0 0.146 0.146 0.000 24 9 no 0.000 0 0
1 53 GLN QE 144 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 53 GLN QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 ILE QG 15 no 90.0 100.0 0.792 0.792 0.000 25 7 no 0.011 0 0
1 56 HIS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 57 PHE QB 39 no 100.0 99.9 1.837 1.839 0.002 18 6 no 0.128 0 0
1 58 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 58 GLU QG 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 59 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.025 0 0
1 60 LYS QB 41 no 100.0 100.0 0.748 0.748 0.000 18 9 no 0.000 0 0
1 60 LYS QD 37 no 100.0 100.0 0.588 0.588 0.000 18 5 no 0.000 0 0
1 60 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 LYS QG 9 no 85.0 99.8 0.092 0.092 0.000 29 6 no 0.058 0 0
1 61 ARG QB 76 no 45.0 100.0 0.090 0.090 0.000 12 2 no 0.000 0 0
1 61 ARG QD 119 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 61 ARG QG 143 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.259 0 0
1 62 VAL QG 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 52 no 100.0 99.9 0.500 0.500 0.000 15 1 no 0.060 0 0
1 63 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.053 0 0
1 67 ASP QB 60 no 75.0 100.0 0.072 0.072 0.000 14 2 no 0.013 0 0
1 68 GLY QA 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ASN QD 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 89 no 100.0 0.0 0.000 0.005 0.005 10 2 no 0.150 0 0
1 72 ASN QB 70 no 100.0 100.0 1.780 1.781 0.000 13 3 no 0.064 0 0
1 72 ASN QD 94 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 73 VAL QG 7 no 100.0 98.9 0.963 0.973 0.010 30 5 no 0.128 0 0
1 75 VAL QG 24 no 100.0 0.0 0.000 0.001 0.001 22 2 no 0.102 0 0
1 76 GLU QB 18 no 100.0 99.6 1.070 1.074 0.004 24 6 no 0.259 0 0
1 76 GLU QG 65 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.109 0 0
1 77 LEU QB 4 no 100.0 99.9 2.589 2.592 0.002 38 6 no 0.109 0 0
1 77 LEU QD 3 no 0.0 0.0 0.000 0.003 0.003 42 12 no 0.128 0 0
1 78 GLU QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 GLU QG 61 no 100.0 0.0 0.000 0.004 0.004 14 4 no 0.230 0 0
1 79 GLU QB 59 no 100.0 100.0 0.666 0.666 0.000 14 2 no 0.071 0 0
1 79 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 83 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASN QB 75 no 100.0 99.0 0.420 0.424 0.004 12 2 no 0.279 0 0
1 87 ASN QD 30 no 100.0 0.0 0.000 0.000 0.000 20 14 no 0.063 0 0
1 90 TYR QB 17 no 100.0 100.0 1.335 1.335 0.000 24 6 no 0.000 0 0
1 91 GLU QB 32 no 85.0 98.7 0.407 0.413 0.005 19 3 no 0.212 0 0
1 91 GLU QG 34 no 100.0 99.0 0.323 0.327 0.003 18 3 no 0.181 0 0
1 92 LEU QB 6 no 100.0 99.9 0.060 0.060 0.000 32 8 no 0.032 0 0
1 92 LEU QD 5 no 100.0 0.0 0.000 0.008 0.008 32 6 no 0.400 0 0
1 93 ARG QB 46 no 90.0 99.1 0.061 0.061 0.001 16 2 no 0.080 0 0
1 93 ARG QD 142 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 93 ARG QG 25 no 95.0 99.7 0.446 0.447 0.001 20 1 no 0.141 0 0
1 94 PHE QB 23 no 75.0 98.9 0.786 0.794 0.008 22 2 no 0.166 0 0
1 95 GLU QB 16 no 90.0 97.9 0.413 0.422 0.009 24 4 no 0.271 0 0
1 95 GLU QG 110 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.209 0 0
1 96 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.052 0 0
1 97 ASP QB 10 no 100.0 98.2 0.177 0.180 0.003 29 14 no 0.145 0 0
1 98 GLY QA 82 no 90.0 100.0 0.074 0.074 0.000 11 2 no 0.000 0 0
1 99 ASP QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 102 ARG QB 72 no 70.0 99.9 0.005 0.005 0.000 13 6 no 0.009 0 0
1 102 ARG QD 96 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.145 0 0
1 102 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.019 0 0
1 103 ARG QB 64 no 100.0 0.0 0.000 0.003 0.003 14 6 no 0.115 0 0
1 103 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 103 ARG QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 20 4 no 0.000 0 0
1 106 VAL QG 36 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.096 0 0
1 108 GLN QB 47 no 100.0 100.0 0.628 0.628 0.000 16 4 no 0.000 0 0
1 108 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.051 0 0
1 108 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.033 0 0
1 109 ASN QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 ASN QD 80 no 100.0 0.0 0.000 0.006 0.006 12 4 no 0.212 0 0
1 112 SER QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 113 LEU QD 91 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.177 0 0
1 114 GLU QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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