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 |
|
|
564611 |
2lue   |
18518 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lue
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 167
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 1.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 15.077
_Stereo_assign_list.Total_e_high_states 203.272
_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 3 MET QG 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LYS QB 152 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.077 0 0
1 7 PHE QB 81 no 100.0 99.8 2.308 2.313 0.005 11 0 no 0.082 0 0
1 8 LYS QD 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QE 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 GLN QB 50 no 100.0 99.8 1.976 1.981 0.005 15 5 no 0.074 0 0
1 9 GLN QE 108 no 100.0 99.6 1.456 1.461 0.005 9 4 no 0.080 0 0
1 10 ARG QB 104 no 100.0 99.8 1.577 1.579 0.003 9 1 no 0.061 0 0
1 10 ARG QG 150 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 11 ARG QB 85 no 90.0 99.6 0.298 0.299 0.001 11 3 no 0.068 0 0
1 11 ARG QD 154 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.046 0 0
1 13 PHE QB 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 84 no 100.0 99.9 1.033 1.034 0.001 11 1 no 0.060 0 0
1 14 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 15 GLN QB 94 no 100.0 99.9 1.065 1.066 0.001 10 2 no 0.060 0 0
1 15 GLN QE 166 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.050 0 0
1 15 GLN QG 153 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.050 0 0
1 17 VAL QG 6 no 100.0 0.0 0.000 0.005 0.005 26 4 no 0.092 0 0
1 19 ASP QB 102 no 60.0 99.6 0.212 0.213 0.001 9 0 no 0.071 0 0
1 20 VAL QG 15 no 15.0 86.5 0.048 0.055 0.007 21 8 no 0.118 0 0
1 21 ARG QB 67 no 100.0 99.8 2.234 2.238 0.004 13 3 no 0.062 0 0
1 21 ARG QD 29 no 100.0 100.0 1.125 1.125 0.000 18 4 no 0.048 0 0
1 21 ARG QG 40 no 100.0 55.4 5.534 9.996 4.462 16 4 yes 1.746 20 44
1 21 ARG QH2 86 yes 100.0 26.5 3.700 13.945 10.245 11 5 yes 2.330 57 81
1 22 LEU QB 148 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 22 LEU QD 133 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 23 ILE QG 107 no 100.0 0.0 0.000 0.001 0.001 9 4 no 0.076 0 0
1 24 ARG QB 54 no 100.0 100.0 1.017 1.017 0.000 14 3 no 0.065 0 0
1 24 ARG QD 49 no 100.0 99.3 0.464 0.467 0.003 15 5 no 0.067 0 0
1 24 ARG QG 72 no 100.0 99.9 2.451 2.454 0.003 12 2 no 0.062 0 0
1 25 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 26 GLN QB 68 no 100.0 99.8 1.717 1.721 0.003 13 4 no 0.063 0 0
1 26 GLN QE 76 no 100.0 99.8 0.742 0.744 0.002 12 5 no 0.071 0 0
1 26 GLN QG 37 no 100.0 99.9 1.923 1.925 0.002 16 1 no 0.064 0 0
1 27 HIS QB 20 no 100.0 99.9 4.048 4.051 0.003 20 11 no 0.057 0 0
1 28 PRO QB 140 no 100.0 100.0 1.459 1.460 0.000 5 0 no 0.058 0 0
1 28 PRO QD 106 no 100.0 99.9 1.220 1.222 0.001 9 2 no 0.054 0 0
1 28 PRO QG 146 no 90.0 99.5 0.043 0.043 0.000 4 0 no 0.041 0 0
1 30 LYS QB 35 no 100.0 99.8 1.501 1.505 0.004 17 9 no 0.072 0 0
1 30 LYS QD 83 no 100.0 99.7 0.410 0.411 0.001 11 1 no 0.062 0 0
1 30 LYS QE 78 no 60.0 93.8 0.145 0.154 0.010 12 8 no 0.095 0 0
1 30 LYS QG 43 no 100.0 99.8 0.314 0.315 0.001 16 6 no 0.047 0 0
1 31 ILE QG 75 no 90.0 97.6 0.146 0.150 0.004 12 4 no 0.072 0 0
1 32 PRO QB 13 no 100.0 100.0 0.737 0.737 0.000 21 2 no 0.054 0 0
1 32 PRO QD 57 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.062 0 0
1 32 PRO QG 33 no 100.0 99.8 1.418 1.422 0.003 17 2 no 0.066 0 0
1 33 VAL QG 10 no 75.0 99.8 1.051 1.053 0.002 22 6 no 0.101 0 0
1 34 ILE QG 82 no 80.0 99.8 0.310 0.310 0.001 11 1 no 0.061 0 0
1 35 ILE QG 65 no 65.0 98.8 0.126 0.128 0.001 13 2 no 0.083 0 0
1 36 GLU QB 105 no 95.0 97.3 0.120 0.123 0.003 9 2 no 0.078 0 0
1 36 GLU QG 132 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.067 0 0
1 37 ARG QB 30 no 100.0 99.8 0.640 0.641 0.001 18 7 no 0.063 0 0
1 37 ARG QD 7 no 100.0 99.9 4.532 4.535 0.003 26 12 no 0.070 0 0
1 37 ARG QG 19 no 100.0 99.9 4.544 4.549 0.004 20 7 no 0.065 0 0
1 38 TYR QB 14 no 100.0 99.9 6.017 6.022 0.006 21 3 no 0.069 0 0
1 39 LYS QB 113 no 100.0 99.9 1.263 1.264 0.001 8 0 no 0.063 0 0
1 39 LYS QG 80 no 70.0 97.2 0.008 0.008 0.000 11 0 no 0.044 0 0
1 40 GLY QA 131 no 100.0 100.0 0.138 0.138 0.000 6 0 no 0.000 0 0
1 41 GLU QB 12 no 100.0 99.6 1.286 1.291 0.005 22 11 no 0.068 0 0
1 41 GLU QG 97 no 5.0 78.7 0.010 0.013 0.003 10 4 no 0.075 0 0
1 42 LYS QB 136 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.061 0 0
1 42 LYS QD 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 42 LYS QG 135 no 40.0 77.5 0.009 0.012 0.003 6 2 no 0.067 0 0
1 43 GLN QB 59 no 100.0 100.0 1.831 1.831 0.000 14 6 no 0.032 0 0
1 43 GLN QE 21 no 100.0 99.7 2.064 2.069 0.006 20 12 no 0.072 0 0
1 43 GLN QG 47 no 100.0 99.8 3.293 3.300 0.007 15 4 no 0.079 0 0
1 44 LEU QB 18 no 100.0 99.9 4.891 4.898 0.007 20 7 no 0.085 0 0
1 44 LEU QD 56 no 25.0 94.4 0.015 0.016 0.001 14 4 no 0.088 0 0
1 45 PRO QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 PRO QD 119 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.062 0 0
1 45 PRO QG 71 no 100.0 99.6 0.648 0.651 0.003 12 2 no 0.068 0 0
1 46 VAL QG 120 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.051 0 0
1 47 LEU QB 38 no 100.0 99.9 2.319 2.321 0.002 16 2 no 0.058 0 0
1 47 LEU QD 48 no 100.0 0.0 0.000 0.001 0.001 15 5 no 0.083 0 0
1 48 ASP QB 130 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.071 0 0
1 49 LYS QB 96 no 5.0 99.1 0.003 0.003 0.000 10 4 no 0.022 0 0
1 49 LYS QD 137 no 45.0 99.1 0.092 0.093 0.001 6 4 no 0.066 0 0
1 49 LYS QE 118 no 35.0 80.8 0.011 0.014 0.003 8 4 no 0.092 0 0
1 51 LYS QB 79 no 15.0 59.2 0.000 0.000 0.000 11 0 no 0.038 0 0
1 51 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 PHE QB 51 no 15.0 42.5 0.002 0.004 0.002 15 6 no 0.071 0 0
1 53 LEU QB 69 no 100.0 100.0 1.214 1.214 0.000 13 6 no 0.044 0 0
1 53 LEU QD 1 no 90.0 99.5 1.016 1.021 0.005 43 16 no 0.085 0 0
1 54 VAL QG 3 no 55.0 98.0 0.411 0.420 0.009 29 11 no 0.104 0 0
1 55 PRO QD 98 no 100.0 100.0 0.000 0.000 0.000 10 5 no 0.067 0 0
1 55 PRO QG 42 no 100.0 99.8 2.963 2.968 0.005 16 5 no 0.086 0 0
1 56 ASP QB 39 no 100.0 99.9 1.649 1.651 0.001 16 4 no 0.064 0 0
1 58 VAL QG 93 no 25.0 99.5 0.114 0.115 0.001 10 2 no 0.088 0 0
1 59 ASN QB 31 no 100.0 99.6 2.222 2.230 0.008 17 1 no 0.082 0 0
1 59 ASN QD 53 no 100.0 99.7 1.288 1.292 0.004 14 3 no 0.082 0 0
1 60 MET QB 36 no 100.0 99.9 1.167 1.168 0.001 16 0 no 0.065 0 0
1 60 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.062 0 0
1 62 GLU QB 70 no 35.0 97.9 0.248 0.253 0.005 12 2 no 0.086 0 0
1 62 GLU QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 LEU QB 17 no 100.0 99.9 2.722 2.725 0.003 20 4 no 0.071 0 0
1 63 LEU QD 16 no 50.0 99.8 2.292 2.297 0.005 20 3 no 0.107 0 0
1 65 LYS QB 101 no 90.0 100.0 0.084 0.084 0.000 9 0 no 0.020 0 0
1 65 LYS QG 100 no 100.0 99.8 2.932 2.937 0.006 9 0 no 0.078 0 0
1 67 ILE QG 22 no 95.0 99.5 0.986 0.990 0.005 19 3 no 0.073 0 0
1 68 ARG QD 111 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.063 0 0
1 68 ARG QG 61 no 95.0 100.0 0.055 0.055 0.000 13 0 no 0.000 0 0
1 69 ARG QB 91 no 100.0 99.9 4.837 4.842 0.005 10 2 no 0.079 0 0
1 69 ARG QG 129 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.067 0 0
1 70 ARG QD 90 no 0.0 0.0 0.000 0.001 0.001 10 2 no 0.055 0 0
1 70 ARG QG 8 no 100.0 99.8 3.842 3.850 0.007 23 5 no 0.079 0 0
1 71 LEU QB 110 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.055 0 0
1 71 LEU QD 55 no 20.0 99.5 0.167 0.168 0.001 14 4 no 0.075 0 0
1 72 GLN QB 124 no 100.0 99.9 1.634 1.636 0.002 7 2 no 0.060 0 0
1 72 GLN QE 116 no 100.0 99.6 1.631 1.637 0.007 8 2 no 0.071 0 0
1 73 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.068 0 0
1 74 ASN QB 11 no 100.0 99.8 1.569 1.572 0.004 22 8 no 0.066 0 0
1 74 ASN QD 60 no 100.0 99.9 7.305 7.314 0.009 14 7 no 0.071 0 0
1 76 ASN QD 89 no 100.0 99.8 2.773 2.779 0.007 10 2 no 0.074 0 0
1 77 GLN QB 95 no 100.0 99.8 1.000 1.002 0.002 10 4 no 0.061 0 0
1 77 GLN QE 26 no 100.0 99.9 6.501 6.508 0.007 19 9 no 0.070 0 0
1 77 GLN QG 9 no 100.0 99.9 4.549 4.554 0.005 23 11 no 0.068 0 0
1 79 PHE QB 52 no 100.0 99.9 4.360 4.363 0.003 14 2 no 0.066 0 0
1 80 PHE QB 25 no 100.0 99.7 1.379 1.383 0.004 19 6 no 0.068 0 0
1 81 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.066 0 0
1 81 LEU QD 46 no 50.0 98.8 0.160 0.162 0.002 15 4 no 0.098 0 0
1 82 LEU QB 28 no 100.0 99.9 3.354 3.357 0.003 18 4 no 0.066 0 0
1 82 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 83 VAL QG 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 ASN QB 66 no 100.0 98.8 0.029 0.029 0.000 13 3 no 0.068 0 0
1 84 ASN QD 58 no 100.0 99.9 1.917 1.920 0.003 14 5 no 0.066 0 0
1 85 GLY QA 139 no 100.0 99.9 0.204 0.205 0.000 5 0 no 0.044 0 0
1 86 HIS QB 138 no 70.0 97.7 0.058 0.060 0.001 5 0 no 0.073 0 0
1 88 MET QB 128 no 85.0 100.0 0.454 0.454 0.000 6 0 no 0.052 0 0
1 89 VAL QG 127 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.084 0 0
1 90 SER QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 VAL QG 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 PRO QB 99 no 100.0 99.6 0.654 0.656 0.003 9 0 no 0.061 0 0
1 94 PRO QD 123 no 100.0 100.0 2.278 2.278 0.000 7 2 no 0.048 0 0
1 94 PRO QG 103 no 100.0 100.0 0.360 0.360 0.000 9 1 no 0.000 0 0
1 95 ILE QG 4 no 100.0 99.6 1.358 1.364 0.006 28 5 no 0.071 0 0
1 97 GLU QG 41 no 100.0 99.5 0.474 0.476 0.002 16 5 no 0.062 0 0
1 98 VAL QG 5 no 100.0 100.0 1.816 1.816 0.000 26 4 no 0.000 0 0
1 99 TYR QB 27 no 100.0 99.9 7.345 7.350 0.005 18 3 no 0.071 0 0
1 100 GLU QG 64 no 100.0 99.8 3.094 3.099 0.006 13 2 no 0.071 0 0
1 102 GLU QB 115 no 30.0 99.8 0.075 0.076 0.000 8 2 no 0.052 0 0
1 102 GLU QG 144 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 103 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 103 LYS QE 142 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 103 LYS QG 126 no 15.0 97.3 0.048 0.049 0.001 6 0 no 0.065 0 0
1 104 ASP QB 45 no 100.0 99.7 1.453 1.457 0.004 15 0 no 0.074 0 0
1 106 ASP QB 34 no 90.0 98.5 0.277 0.281 0.004 17 4 no 0.080 0 0
1 107 GLY QA 73 no 100.0 99.9 4.148 4.153 0.005 12 4 no 0.076 0 0
1 108 PHE QB 114 no 90.0 100.0 0.598 0.598 0.000 8 1 no 0.030 0 0
1 109 LEU QB 32 no 95.0 99.8 0.744 0.745 0.001 17 2 no 0.068 0 0
1 109 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 13 2 no 0.000 0 0
1 110 TYR QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 VAL QG 88 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.074 0 0
1 113 TYR QB 23 no 100.0 99.9 1.860 1.861 0.001 19 4 no 0.062 0 0
1 115 SER QB 24 no 100.0 99.8 3.580 3.586 0.006 19 6 no 0.068 0 0
1 116 GLN QB 157 no 5.0 11.7 0.000 0.001 0.001 4 4 no 0.073 0 0
1 116 GLN QE 156 no 85.0 99.2 0.141 0.142 0.001 4 4 no 0.073 0 0
1 117 GLU QB 122 no 100.0 100.0 0.215 0.215 0.000 7 0 no 0.036 0 0
1 117 GLU QG 62 no 100.0 99.9 1.810 1.813 0.003 13 2 no 0.070 0 0
1 119 PHE QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 10 PHE QB 117 no 75.0 99.9 0.360 0.360 0.001 8 4 no 0.062 0 0
2 11 VAL QG 2 no 100.0 99.8 4.452 4.461 0.009 32 19 no 0.112 0 0
2 12 GLU QB 125 no 70.0 99.7 0.825 0.828 0.003 7 7 no 0.085 0 0
2 12 GLU QG 155 no 35.0 98.2 0.082 0.084 0.002 4 4 no 0.079 0 0
2 13 ILE QG 77 no 85.0 99.3 0.564 0.568 0.004 12 6 no 0.088 0 0
2 14 ARG QB 121 no 100.0 99.8 2.403 2.407 0.005 7 0 no 0.072 0 0
2 15 MET QB 167 no 65.0 99.6 0.218 0.219 0.001 1 0 no 0.070 0 0
2 15 MET QG 109 no 65.0 98.6 0.337 0.342 0.005 8 0 no 0.083 0 0
stop_
save_
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