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 |
|
|
626903 |
6ez4   |
34200 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ez4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_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 0.582
_Stereo_assign_list.Total_e_high_states 408.339
_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 11 VAL QG 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 12 LEU QB 61 no 100.0 100.0 4.834 4.835 0.001 12 6 no 0.055 0 0
1 12 LEU QD 19 no 100.0 0.0 0.000 0.001 0.001 20 10 no 0.043 0 0
1 13 PRO QB 150 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.006 0 0
1 13 PRO QD 125 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.075 0 0
1 13 PRO QG 151 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 14 PRO QB 153 no 100.0 100.0 0.445 0.445 0.000 3 0 no 0.000 0 0
1 15 ILE QG 60 no 100.0 100.0 2.000 2.001 0.000 12 3 no 0.048 0 0
1 16 PRO QB 64 no 100.0 100.0 1.110 1.110 0.000 11 0 no 0.047 0 0
1 16 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 PRO QG 34 no 100.0 99.9 1.790 1.792 0.002 15 4 no 0.062 0 0
1 18 ASN QD 24 no 100.0 99.8 1.786 1.788 0.003 17 1 no 0.070 0 0
1 21 GLN QB 44 no 100.0 100.0 2.100 2.100 0.000 14 4 no 0.045 0 0
1 21 GLN QE 43 no 100.0 98.1 0.325 0.331 0.006 14 4 no 0.132 0 0
1 22 LEU QB 21 no 100.0 99.9 1.877 1.879 0.001 19 6 no 0.043 0 0
1 22 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.033 0 0
1 23 GLU QB 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 57 no 100.0 100.0 1.876 1.877 0.001 12 2 no 0.053 0 0
1 24 SER QB 119 no 100.0 99.8 0.709 0.710 0.002 6 0 no 0.061 0 0
1 25 ASP QB 48 no 100.0 100.0 2.206 2.206 0.000 13 2 no 0.016 0 0
1 26 PHE QB 72 no 100.0 100.0 3.419 3.419 0.000 10 3 no 0.027 0 0
1 27 ARG QB 118 no 100.0 99.9 2.220 2.223 0.003 6 0 no 0.079 0 0
1 27 ARG QD 172 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 27 ARG QG 149 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 28 GLN QB 78 no 100.0 99.9 3.340 3.343 0.004 10 4 no 0.070 0 0
1 28 GLN QE 14 no 100.0 99.9 1.048 1.049 0.002 23 12 no 0.051 0 0
1 28 GLN QG 98 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.032 0 0
1 29 LEU QB 45 no 100.0 100.0 5.967 5.967 0.000 14 5 no 0.017 0 0
1 29 LEU QD 3 no 100.0 100.0 26.703 26.705 0.002 53 25 no 0.051 0 0
1 30 LYS QB 94 no 100.0 100.0 2.541 2.541 0.000 8 0 no 0.054 0 0
1 30 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 31 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 SER QB 46 no 100.0 99.7 1.292 1.296 0.004 14 7 no 0.081 0 0
1 33 PRO QB 88 no 100.0 100.0 1.930 1.930 0.000 9 2 no 0.000 0 0
1 33 PRO QD 85 no 100.0 99.9 2.451 2.452 0.001 9 1 no 0.062 0 0
1 33 PRO QG 82 no 100.0 99.9 2.840 2.843 0.003 9 0 no 0.069 0 0
1 34 ASP QB 81 no 100.0 99.8 0.342 0.343 0.001 9 0 no 0.062 0 0
1 35 MET QB 51 no 100.0 99.9 2.774 2.778 0.003 13 4 no 0.057 0 0
1 35 MET QG 27 no 100.0 100.0 0.906 0.907 0.000 17 6 no 0.029 0 0
1 36 LEU QB 16 no 100.0 100.0 4.826 4.827 0.001 22 5 no 0.063 0 0
1 36 LEU QD 2 no 100.0 99.5 15.018 15.092 0.075 53 15 no 0.561 0 1
1 37 TYR QB 93 no 100.0 100.0 1.232 1.232 0.000 8 0 no 0.000 0 0
1 38 GLN QB 65 no 100.0 99.9 2.018 2.021 0.003 11 5 no 0.081 0 0
1 38 GLN QE 42 no 100.0 99.9 2.822 2.825 0.003 14 4 no 0.081 0 0
1 38 GLN QG 68 no 100.0 99.9 2.670 2.674 0.004 10 1 no 0.084 0 0
1 39 TYR QB 124 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 40 LEU QB 127 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 40 LEU QD 18 no 0.0 0.0 0.000 0.004 0.004 20 6 no 0.279 0 0
1 41 LYS QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 41 LYS QD 115 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLN QE 11 no 100.0 100.0 3.557 3.557 0.000 33 11 no 0.022 0 0
1 42 GLN QG 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 43 ILE QG 55 no 100.0 100.0 2.959 2.959 0.000 12 1 no 0.004 0 0
1 44 GLU QB 84 no 100.0 93.0 1.982 2.131 0.149 9 1 no 0.547 0 1
1 45 PRO QB 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 83 no 100.0 99.9 1.267 1.268 0.001 9 1 no 0.037 0 0
1 45 PRO QG 152 no 100.0 100.0 0.538 0.538 0.000 3 0 no 0.000 0 0
1 47 LEU QB 23 no 100.0 100.0 2.516 2.516 0.000 18 6 no 0.010 0 0
1 47 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.012 0 0
1 48 TYR QB 49 no 100.0 100.0 3.752 3.754 0.001 13 3 no 0.076 0 0
1 49 PRO QB 170 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.050 0 0
1 49 PRO QD 59 no 100.0 100.0 1.846 1.846 0.000 12 3 no 0.031 0 0
1 50 LYS QG 146 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.060 0 0
1 51 LEU QB 26 no 100.0 100.0 1.759 1.759 0.000 17 5 no 0.004 0 0
1 51 LEU QD 10 no 100.0 100.0 28.796 28.796 0.001 35 10 no 0.032 0 0
1 52 PHE QB 77 no 100.0 100.0 2.074 2.074 0.000 10 4 no 0.022 0 0
1 53 GLN QE 36 no 95.0 98.6 0.038 0.038 0.001 14 0 no 0.041 0 0
1 54 LYS QB 145 no 100.0 100.0 0.535 0.535 0.000 4 0 no 0.020 0 0
1 54 LYS QG 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 55 ASN QB 123 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 55 ASN QD 71 no 100.0 99.9 1.075 1.075 0.001 10 2 no 0.085 0 0
1 56 LEU QB 144 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LEU QD 22 no 100.0 0.0 0.000 0.001 0.001 18 4 no 0.046 0 0
1 57 ASP QB 30 no 100.0 99.9 1.999 2.001 0.002 16 3 no 0.071 0 0
1 58 PRO QB 113 no 100.0 99.9 0.577 0.578 0.000 6 0 no 0.036 0 0
1 58 PRO QD 112 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.075 0 0
1 58 PRO QG 143 no 100.0 100.0 0.573 0.573 0.000 4 0 no 0.000 0 0
1 60 VAL QG 4 no 100.0 100.0 24.350 24.352 0.002 45 8 no 0.074 0 0
1 61 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 62 ASN QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 62 ASN QD 92 no 100.0 100.0 0.699 0.700 0.000 8 0 no 0.046 0 0
1 63 GLN QB 41 no 100.0 99.9 3.017 3.019 0.002 14 4 no 0.061 0 0
1 63 GLN QE 12 no 100.0 99.9 5.641 5.646 0.005 32 15 no 0.063 0 0
1 64 ILE QG 37 no 100.0 99.9 6.158 6.164 0.005 14 1 no 0.088 0 0
1 65 VAL QG 8 no 100.0 100.0 27.870 27.873 0.004 36 3 no 0.072 0 0
1 66 LYS QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ILE QG 52 no 100.0 100.0 0.807 0.808 0.000 13 5 no 0.022 0 0
1 68 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 68 LEU QD 13 no 100.0 0.0 0.000 0.120 0.120 24 4 no 0.440 0 0
1 69 HIS QB 97 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.008 0 0
1 70 ASP QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QB 91 no 100.0 100.0 3.030 3.031 0.001 8 0 no 0.038 0 0
1 72 TYR QB 63 no 100.0 99.7 0.630 0.631 0.002 11 0 no 0.080 0 0
1 73 ILE QG 25 no 100.0 100.0 3.951 3.951 0.000 17 3 no 0.023 0 0
1 74 GLU QG 111 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 75 LYS QD 165 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.070 0 0
1 75 LYS QE 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 110 no 100.0 100.0 0.846 0.846 0.000 6 0 no 0.057 0 0
1 76 GLU QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QB 101 no 100.0 99.9 2.004 2.006 0.002 7 2 no 0.072 0 0
1 77 LYS QD 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 77 LYS QG 128 no 100.0 96.6 0.562 0.582 0.020 5 0 no 0.337 0 0
1 78 PRO QB 96 no 100.0 100.0 0.595 0.595 0.000 8 2 no 0.016 0 0
1 78 PRO QD 87 no 100.0 99.7 0.738 0.740 0.002 9 2 no 0.067 0 0
1 78 PRO QG 162 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.093 0 0
1 79 LEU QD 70 no 0.0 0.0 0.000 0.000 0.000 10 2 no 0.049 0 0
1 80 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.005 0 0
1 80 LEU QD 75 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.097 0 0
1 81 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 82 PHE QB 20 no 100.0 98.8 1.019 1.031 0.013 19 3 no 0.354 0 0
1 83 GLU QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 83 GLU QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 84 ILE QG 67 no 100.0 100.0 4.068 4.069 0.002 10 0 no 0.062 0 0
1 85 LEU QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 85 LEU QD 40 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.035 0 0
1 86 GLN QB 39 no 100.0 100.0 2.252 2.253 0.000 14 2 no 0.044 0 0
1 86 GLN QE 100 no 100.0 100.0 1.332 1.332 0.000 7 0 no 0.045 0 0
1 86 GLN QG 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 87 ARG QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
1 87 ARG QD 69 no 100.0 99.9 1.403 1.404 0.001 10 2 no 0.065 0 0
1 87 ARG QG 80 no 100.0 99.9 2.833 2.835 0.003 9 0 no 0.096 0 0
1 88 LEU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 89 SER QB 66 no 100.0 100.0 2.056 2.056 0.000 10 0 no 0.025 0 0
1 90 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 91 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 91 LEU QD 9 no 100.0 100.0 6.763 6.764 0.001 36 8 no 0.031 0 0
1 94 PHE QB 107 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.055 0 0
1 95 ASP QB 136 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.099 0 0
1 96 MET QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 VAL QG 5 no 100.0 99.9 19.270 19.294 0.025 44 2 no 0.263 0 0
1 99 MET QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.019 0 0
1 99 MET QG 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 100 PHE QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 101 MET QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 MET QG 54 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.006 0 0
1 102 SER QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 103 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 105 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 105 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 106 LYS QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 LYS QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 ILE QG 35 no 100.0 100.0 1.609 1.609 0.000 14 0 no 0.029 0 0
1 110 ARG QB 95 no 100.0 100.0 3.032 3.033 0.001 8 2 no 0.047 0 0
1 110 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 110 ARG QG 86 no 100.0 100.0 4.295 4.296 0.001 9 2 no 0.045 0 0
1 112 LEU QB 58 no 100.0 100.0 0.737 0.737 0.000 12 3 no 0.030 0 0
1 112 LEU QD 1 no 100.0 100.0 42.438 42.441 0.003 54 13 no 0.057 0 0
1 113 PHE QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ASN QD 33 no 100.0 99.4 0.134 0.134 0.001 15 4 no 0.037 0 0
1 115 HIS QB 32 no 100.0 100.0 2.504 2.504 0.000 15 2 no 0.006 0 0
1 116 ILE QG 29 no 100.0 100.0 3.290 3.291 0.002 16 1 no 0.050 0 0
1 117 ASP QB 38 no 100.0 99.6 1.727 1.733 0.006 14 2 no 0.088 0 0
1 118 LYS QG 130 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 120 GLY QA 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 LEU QB 50 no 100.0 99.9 2.446 2.447 0.002 13 4 no 0.078 0 0
1 121 LEU QD 7 no 100.0 100.0 25.087 25.093 0.005 39 10 no 0.188 0 0
1 122 LYS QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASP QB 56 no 100.0 100.0 0.525 0.525 0.000 12 2 no 0.036 0 0
1 124 SER QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 126 VAL QG 6 no 100.0 100.0 23.505 23.512 0.007 41 6 no 0.201 0 0
1 127 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 129 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.009 0 0
1 129 LEU QD 15 no 100.0 0.0 0.000 0.036 0.036 22 4 no 0.490 0 0
1 130 LYS QB 62 no 100.0 100.0 2.793 2.793 0.001 11 0 no 0.038 0 0
1 130 LYS QG 47 no 100.0 100.0 2.546 2.546 0.001 13 0 no 0.041 0 0
1 131 LYS QG 53 no 100.0 100.0 3.270 3.272 0.002 12 0 no 0.078 0 0
1 132 ARG QB 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.030 0 0
1 132 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 133 TYR QB 31 no 100.0 99.9 2.667 2.671 0.003 15 0 no 0.083 0 0
1 134 GLY QA 122 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.031 0 0
stop_
save_
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