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 |
|
|
616247 |
5lvf   |
34041 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5lvf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 4.3
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 10.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 22.167
_Stereo_assign_list.Total_e_high_states 301.102
_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 6 GLU QB 113 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.166 0 0
1 7 GLN QB 141 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 7 GLN QE 77 yes 95.0 86.7 1.191 1.373 0.182 10 0 no 0.813 0 4
1 7 GLN QG 112 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.360 0 0
1 8 PHE QB 54 no 100.0 93.9 3.933 4.189 0.256 12 0 yes 0.571 0 15
1 11 LYS QB 8 no 100.0 98.5 7.947 8.067 0.121 23 4 no 0.210 0 0
1 11 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QB 80 no 100.0 100.0 1.772 1.772 0.000 10 4 no 0.000 0 0
1 12 LEU QD 3 no 95.0 0.0 0.000 0.885 0.885 32 6 yes 0.911 0 23
1 13 ASN QD 11 yes 95.0 31.5 0.410 1.301 0.891 22 4 yes 0.679 0 13
1 15 LEU QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QD 17 no 100.0 97.6 9.164 9.388 0.223 19 0 no 0.525 0 3
1 16 GLU QB 76 no 100.0 88.6 1.351 1.525 0.174 10 0 no 0.478 0 0
1 16 GLU QG 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASP QB 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 18 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 19 GLN QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLU QB 137 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.149 0 0
1 20 GLU QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 27 LYS QB 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QG 160 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.118 0 0
1 28 TRP QB 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 29 LEU QB 49 no 100.0 99.9 3.490 3.491 0.002 13 4 no 0.082 0 0
1 29 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 30 LEU QB 59 no 100.0 76.4 3.971 5.200 1.229 12 3 yes 1.297 14 20
1 30 LEU QD 33 no 100.0 0.0 0.000 1.175 1.175 16 6 yes 1.431 9 22
1 31 LEU QB 69 no 100.0 96.5 2.067 2.142 0.075 11 4 no 0.294 0 0
1 31 LEU QD 116 no 100.0 0.0 0.000 0.536 0.536 6 2 yes 0.720 0 19
1 32 GLN QB 86 no 100.0 99.8 3.226 3.234 0.008 9 4 no 0.124 0 0
1 32 GLN QE 4 yes 100.0 92.3 2.402 2.602 0.200 32 14 no 0.406 0 0
1 32 GLN QG 67 no 100.0 99.9 2.315 2.316 0.002 11 3 no 0.065 0 0
1 33 TYR QB 53 no 100.0 100.0 2.206 2.206 0.000 12 0 no 0.036 0 0
1 34 ARG QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ARG QD 135 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.161 0 0
1 35 ASP QB 111 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 37 PRO QB 158 no 100.0 99.9 0.790 0.791 0.001 2 0 no 0.037 0 0
1 38 LYS QG 75 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 39 VAL QG 27 no 90.0 0.0 0.000 0.319 0.319 16 0 no 0.737 0 7
1 41 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 42 MET QB 157 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 42 MET QG 52 no 100.0 0.0 0.000 0.027 0.027 12 0 no 0.268 0 0
1 43 TRP QB 47 no 100.0 100.0 1.767 1.768 0.000 13 1 no 0.040 0 0
1 44 LYS QB 19 no 100.0 99.8 7.446 7.457 0.011 19 5 no 0.131 0 0
1 44 LYS QE 115 no 100.0 0.0 0.000 0.101 0.101 6 2 no 0.345 0 0
1 44 LYS QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 GLU QB 121 no 100.0 100.0 0.542 0.542 0.000 5 0 no 0.000 0 0
1 45 GLU QG 109 no 100.0 0.0 0.000 0.109 0.109 6 0 no 0.258 0 0
1 47 MET QB 66 no 100.0 100.0 1.354 1.354 0.001 11 3 no 0.086 0 0
1 47 MET QG 40 no 100.0 94.5 4.700 4.975 0.276 14 2 no 0.376 0 0
1 48 LEU QB 98 no 100.0 100.0 2.030 2.030 0.000 8 2 no 0.000 0 0
1 48 LEU QD 43 no 100.0 0.0 0.000 1.090 1.090 14 4 yes 0.829 0 40
1 49 ARG QB 38 no 100.0 96.8 3.024 3.123 0.099 14 0 no 0.337 0 0
1 49 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 49 ARG QG 22 no 100.0 100.0 3.366 3.366 0.000 17 2 no 0.048 0 0
1 50 PRO QB 120 no 100.0 97.4 1.800 1.849 0.049 5 0 no 0.242 0 0
1 50 PRO QD 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QG 119 no 100.0 100.0 2.241 2.241 0.000 5 0 no 0.049 0 0
1 51 SER QB 144 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.048 0 0
1 52 VAL QG 5 no 90.0 0.0 0.000 0.985 0.985 28 8 yes 1.087 1 26
1 53 ASN QB 34 no 90.0 0.0 0.000 0.440 0.440 16 8 no 0.000 0 0
1 53 ASN QD 10 no 100.0 56.9 1.320 2.321 1.001 22 4 yes 0.580 0 56
1 55 ARG QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ARG QG 134 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.161 0 0
1 57 LYS QB 51 no 100.0 99.9 2.971 2.974 0.003 12 0 no 0.121 0 0
1 57 LYS QE 118 no 100.0 0.0 0.000 0.436 0.436 6 4 no 0.038 0 0
1 57 LYS QG 50 no 100.0 100.0 5.199 5.201 0.002 12 0 no 0.082 0 0
1 58 LEU QB 36 no 100.0 99.6 0.115 0.116 0.000 15 2 no 0.044 0 0
1 58 LEU QD 81 no 100.0 0.0 0.000 0.009 0.009 10 6 no 0.055 0 0
1 59 LEU QD 93 no 100.0 0.0 0.000 0.123 0.123 8 0 no 0.605 0 1
1 60 GLY QA 63 no 100.0 91.7 5.208 5.681 0.472 11 2 yes 0.871 0 18
1 61 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 LEU QD 29 no 100.0 0.0 0.000 0.002 0.002 16 2 no 0.096 0 0
1 62 TYR QB 92 no 100.0 100.0 0.936 0.936 0.000 8 0 no 0.014 0 0
1 63 LEU QD 97 no 100.0 0.0 0.000 0.472 0.472 8 2 yes 0.678 0 12
1 64 MET QB 133 no 100.0 100.0 0.551 0.551 0.000 4 0 no 0.000 0 0
1 64 MET QG 91 no 100.0 100.0 1.942 1.942 0.000 8 0 no 0.000 0 0
1 65 ASN QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 HIS QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 VAL QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 28 no 100.0 0.0 0.000 0.003 0.003 16 2 no 0.100 0 0
1 70 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 70 GLN QG 143 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.132 0 0
1 72 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLN QE 15 no 95.0 96.2 2.661 2.766 0.105 22 10 no 0.838 0 3
1 74 GLN QG 79 no 100.0 99.9 4.205 4.209 0.004 10 2 no 0.279 0 0
1 75 LYS QG 105 no 100.0 0.0 0.000 0.012 0.012 6 0 no 0.231 0 0
1 76 ILE QG 96 no 100.0 99.6 3.174 3.185 0.011 8 2 no 0.190 0 0
1 77 ILE QG 57 no 100.0 99.6 2.964 2.976 0.012 12 2 no 0.103 0 0
1 78 GLN QB 56 no 100.0 76.0 1.419 1.867 0.448 12 2 no 0.117 0 0
1 78 GLN QE 24 no 100.0 50.8 0.683 1.346 0.662 17 5 yes 0.761 0 17
1 78 GLN QG 114 no 100.0 0.0 0.000 0.136 0.136 6 2 no 0.046 0 0
1 79 PHE QB 83 no 100.0 100.0 1.418 1.419 0.001 9 0 no 0.064 0 0
1 80 GLN QE 104 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.111 0 0
1 80 GLN QG 84 no 100.0 99.5 1.414 1.421 0.007 9 1 no 0.103 0 0
1 82 SER QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 PHE QB 20 no 100.0 99.9 2.095 2.097 0.002 18 4 no 0.072 0 0
1 84 GLY QA 62 no 100.0 99.9 4.404 4.407 0.003 11 2 no 0.072 0 0
1 85 LYS QB 95 no 100.0 100.0 0.669 0.669 0.000 8 2 no 0.000 0 0
1 85 LYS QG 37 no 100.0 99.3 6.556 6.602 0.047 14 0 no 0.222 0 0
1 86 VAL QG 2 no 100.0 99.5 31.849 31.999 0.150 50 11 no 0.329 0 0
1 89 GLU QB 124 no 100.0 100.0 0.517 0.517 0.000 5 1 no 0.000 0 0
1 89 GLU QG 151 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.152 0 0
1 90 VAL QG 1 no 100.0 99.9 40.169 40.196 0.027 52 13 no 0.245 0 0
1 91 LEU QB 13 no 100.0 99.7 3.207 3.218 0.011 22 7 no 0.263 0 0
1 91 LEU QD 39 no 100.0 0.0 0.000 0.016 0.016 14 2 no 0.395 0 0
1 92 GLY QA 35 no 100.0 87.6 1.188 1.357 0.169 15 2 no 0.703 0 2
1 93 ARG QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
1 94 ILE QG 82 no 100.0 100.0 6.017 6.017 0.000 9 0 no 0.000 0 0
1 95 ASN QD 42 no 100.0 0.0 0.000 0.002 0.002 14 4 no 0.121 0 0
1 96 GLN QB 78 no 100.0 97.9 4.227 4.317 0.089 10 2 no 0.330 0 0
1 96 GLN QE 71 yes 100.0 89.9 0.797 0.886 0.089 11 6 no 0.330 0 0
1 96 GLN QG 7 no 100.0 75.6 2.384 3.154 0.770 25 5 no 0.146 0 0
1 97 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLU QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PHE QB 16 no 100.0 99.9 6.420 6.425 0.005 20 2 no 0.094 0 0
1 99 PRO QB 70 no 100.0 85.4 2.908 3.408 0.499 11 5 no 0.128 0 0
1 99 PRO QD 117 no 100.0 0.0 0.000 0.031 0.031 6 4 no 0.000 0 0
1 99 PRO QG 48 no 100.0 94.2 3.149 3.342 0.193 13 4 no 0.053 0 0
1 100 ARG QB 123 no 100.0 100.0 2.036 2.037 0.001 5 1 no 0.065 0 0
1 100 ARG QG 128 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.138 0 0
1 101 ASP QB 9 no 100.0 99.9 1.373 1.375 0.002 22 2 no 0.063 0 0
1 102 LEU QB 18 no 100.0 99.8 2.166 2.171 0.005 19 4 no 0.092 0 0
1 102 LEU QD 6 no 10.0 0.0 0.000 0.718 0.718 26 20 yes 0.792 0 21
1 104 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 105 LYS QG 148 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.147 0 0
1 106 LEU QB 23 no 100.0 92.2 4.092 4.439 0.347 17 4 no 0.661 0 10
1 106 LEU QD 32 no 100.0 0.0 0.000 0.019 0.019 16 6 no 0.225 0 0
1 108 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ARG QD 125 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.152 0 0
1 109 VAL QG 74 no 100.0 0.0 0.000 0.046 0.046 10 0 no 0.260 0 0
1 110 VAL QG 41 no 100.0 0.0 0.000 0.592 0.592 14 4 yes 0.785 0 20
1 111 ASN QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 111 ASN QD 45 yes 100.0 78.4 1.142 1.457 0.315 13 0 no 0.557 0 4
1 112 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 113 LEU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QD 90 no 0.0 0.0 0.000 0.658 0.658 8 0 yes 1.001 1 15
1 114 LYS QB 68 no 100.0 88.8 0.444 0.501 0.056 11 4 no 0.261 0 0
1 114 LYS QG 44 no 100.0 98.1 5.103 5.201 0.098 13 0 no 0.343 0 0
1 115 GLU QB 101 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.082 0 0
1 115 GLU QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASN QB 65 no 100.0 86.5 2.570 2.971 0.401 11 3 no 0.293 0 0
1 117 ASN QD 85 yes 100.0 68.8 0.304 0.442 0.138 9 2 no 0.371 0 0
1 118 ILE QG 46 no 100.0 99.1 8.321 8.393 0.072 13 1 no 0.293 0 0
1 119 PHE QB 26 no 100.0 100.0 2.911 2.913 0.001 16 0 no 0.056 0 0
1 120 SER QB 100 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.176 0 0
1 121 LYS QG 30 no 100.0 99.4 1.689 1.699 0.010 16 4 no 0.113 0 0
1 122 GLN QB 64 no 100.0 92.2 3.795 4.115 0.320 11 3 no 0.299 0 0
1 122 GLN QE 99 yes 100.0 61.4 0.855 1.391 0.537 8 4 yes 0.732 0 20
1 122 GLN QG 21 no 100.0 61.3 1.703 2.779 1.076 17 2 no 0.078 0 0
1 123 VAL QG 55 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.088 0 0
1 124 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.004 0 0
1 125 ASN QB 58 no 100.0 100.0 4.463 4.464 0.001 12 3 no 0.093 0 0
1 125 ASN QD 25 no 100.0 99.8 3.093 3.098 0.005 17 7 no 0.117 0 0
1 126 ASP QB 89 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.062 0 0
1 127 ILE QG 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.011 0 0
1 128 GLU QB 122 no 100.0 100.0 1.710 1.710 0.000 5 1 no 0.013 0 0
1 128 GLU QG 87 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.074 0 0
1 129 ARG QB 73 no 100.0 99.8 1.114 1.116 0.002 10 0 no 0.074 0 0
1 130 SER QB 72 no 100.0 0.0 0.000 0.013 0.013 10 0 no 0.220 0 0
1 131 LEU QB 60 no 100.0 100.0 2.011 2.011 0.000 12 8 no 0.022 0 0
1 131 LEU QD 14 no 100.0 0.0 0.000 0.978 0.978 22 10 yes 0.995 0 20
1 135 LEU QB 61 no 100.0 98.9 0.796 0.804 0.009 11 2 no 0.143 0 0
1 135 LEU QD 142 no 100.0 0.0 0.000 0.145 0.145 4 2 no 0.462 0 0
stop_
save_
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