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 |
|
|
559116 |
4b6u   |
18667 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4b6u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 151
_Stereo_assign_list.Swap_count 28
_Stereo_assign_list.Swap_percentage 18.5
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 3.397
_Stereo_assign_list.Total_e_high_states 63.940
_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 9 PRO QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 54 yes 100.0 99.1 0.120 0.121 0.001 11 2 no 0.102 0 0
1 20 LEU QD 70 no 100.0 0.0 0.000 0.021 0.021 10 2 no 0.221 0 0
1 23 LEU QD 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 PRO QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 VAL QG 72 no 100.0 0.0 0.000 0.029 0.029 10 4 no 0.354 0 0
1 31 PRO QB 99 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.200 0 0
1 31 PRO QD 73 no 100.0 99.7 0.029 0.029 0.000 9 4 no 0.354 0 0
1 31 PRO QG 129 no 70.0 63.0 0.067 0.106 0.039 3 0 no 0.452 0 0
1 32 LEU QB 47 yes 100.0 99.7 2.247 2.254 0.007 12 4 no 0.152 0 0
1 32 LEU QD 7 no 100.0 0.0 0.000 0.004 0.004 24 4 no 0.188 0 0
1 33 HIS QB 126 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 35 PRO QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 TRP QB 105 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 39 TRP QB 53 yes 100.0 99.6 2.984 2.995 0.011 11 2 no 0.237 0 0
1 40 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 40 LEU QD 125 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.174 0 0
1 42 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 42 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 43 SER QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LEU QD 21 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.120 0 0
1 45 PRO QB 108 no 100.0 96.7 0.022 0.023 0.001 5 0 no 0.471 0 0
1 51 GLU QB 97 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.250 0 0
1 55 ASN QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 55 ASN QD 85 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 56 LEU QD 19 no 0.0 0.0 0.000 0.800 0.800 16 2 no 0.205 0 0
1 58 LYS QB 51 yes 100.0 100.0 1.034 1.034 0.000 11 0 no 0.000 0 0
1 58 LYS QE 124 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.136 0 0
1 58 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 59 ILE QG 79 yes 100.0 99.5 2.582 2.594 0.013 8 0 no 0.246 0 0
1 60 TYR QB 84 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.166 0 0
1 62 VAL QG 69 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 63 GLN QB 56 yes 100.0 100.0 0.408 0.408 0.000 11 3 no 0.000 0 0
1 63 GLN QE 59 no 100.0 100.0 1.080 1.080 0.000 11 5 no 0.053 0 0
1 63 GLN QG 50 yes 100.0 99.7 0.813 0.816 0.003 11 0 no 0.160 0 0
1 65 VAL QG 66 no 100.0 0.0 0.000 0.018 0.018 10 0 no 0.430 0 0
1 66 GLN QB 81 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.092 0 0
1 66 GLN QE 31 no 80.0 98.4 0.541 0.550 0.009 13 2 no 0.182 0 0
1 66 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 ILE QG 65 no 100.0 100.0 0.088 0.088 0.000 10 0 no 0.644 0 1
1 68 PHE QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 VAL QG 8 no 100.0 95.2 0.629 0.661 0.032 22 4 no 0.219 0 0
1 72 TYR QB 18 yes 100.0 99.7 1.315 1.318 0.004 16 2 no 0.178 0 0
1 73 ASN QB 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ASN QD 52 no 90.0 99.1 0.185 0.186 0.002 11 2 no 0.101 0 0
1 74 ASN QB 64 yes 100.0 100.0 0.126 0.126 0.000 10 0 no 0.000 0 0
1 74 ASN QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 9 no 100.0 0.0 0.000 0.003 0.003 20 6 no 0.113 0 0
1 80 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 81 LEU QD 13 no 0.0 0.0 0.000 0.122 0.122 18 10 no 0.161 0 0
1 82 PRO QB 109 no 100.0 100.0 0.064 0.064 0.000 5 1 no 0.502 0 1
1 82 PRO QD 127 yes 100.0 100.0 0.138 0.138 0.000 4 2 no 0.000 0 0
1 83 LEU QB 22 yes 100.0 98.3 1.095 1.114 0.019 15 3 no 0.266 0 0
1 83 LEU QD 6 no 100.0 97.5 3.787 3.884 0.097 24 4 no 0.187 0 0
1 84 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 CYS QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 86 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.027 0 0
1 87 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 LEU QB 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 89 LEU QD 4 no 100.0 0.0 0.000 0.007 0.007 26 8 no 0.177 0 0
1 95 ARG QB 121 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 95 ARG QD 144 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 97 LEU QB 46 no 100.0 0.0 0.000 0.019 0.019 12 4 no 0.242 0 0
1 97 LEU QD 38 no 100.0 0.0 0.000 0.015 0.015 12 0 no 0.278 0 0
1 100 GLU QB 93 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.087 0 0
1 100 GLU QG 71 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.134 0 0
1 101 GLU QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 ASN QD 92 no 100.0 10.1 0.001 0.007 0.007 6 0 no 0.186 0 0
1 105 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LYS QD 119 no 100.0 0.0 0.000 0.041 0.041 4 0 no 0.413 0 0
1 105 LYS QG 118 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.239 0 0
1 106 GLY QA 91 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.111 0 0
1 107 GLY QA 37 yes 100.0 100.0 1.712 1.712 0.000 12 0 no 0.067 0 0
1 108 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.028 0 0
1 109 TRP QB 63 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 110 LYS QB 36 yes 100.0 99.3 1.061 1.068 0.007 12 0 no 0.137 0 0
1 111 MET QG 23 no 100.0 0.0 0.000 0.001 0.001 14 0 no 0.081 0 0
1 113 VAL QG 26 no 100.0 0.0 0.000 0.030 0.030 14 2 no 0.365 0 0
1 114 PRO QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 PRO QD 25 yes 100.0 100.0 0.891 0.891 0.000 14 2 no 0.000 0 0
1 114 PRO QG 14 yes 100.0 99.3 2.909 2.931 0.022 17 0 no 0.213 0 0
1 115 LYS QD 90 no 100.0 0.0 0.000 0.027 0.027 6 0 no 0.248 0 0
1 117 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 119 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 VAL QG 35 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.115 0 0
1 122 TRP QB 16 no 100.0 100.0 0.065 0.065 0.000 17 4 no 0.424 0 0
1 123 LYS QB 68 yes 100.0 99.9 2.536 2.539 0.004 10 1 no 0.161 0 0
1 124 GLU QB 20 yes 100.0 82.7 4.091 4.946 0.855 16 5 no 0.000 0 0
1 124 GLU QG 45 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.118 0 0
1 125 LEU QB 15 yes 100.0 99.8 2.066 2.069 0.003 17 4 no 0.117 0 0
1 126 LEU QB 40 yes 100.0 100.0 0.371 0.371 0.000 12 2 no 0.000 0 0
1 126 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.000 0 0
1 127 LEU QB 44 no 100.0 0.0 0.000 0.020 0.020 12 4 no 0.357 0 0
1 127 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.035 0 0
1 130 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 GLY QA 107 no 100.0 100.0 0.068 0.068 0.000 5 0 no 0.477 0 0
1 133 GLN QE 32 no 100.0 99.7 0.877 0.880 0.003 13 4 no 0.103 0 0
1 133 GLN QG 62 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.129 0 0
1 134 PHE QB 61 yes 100.0 99.9 0.836 0.837 0.001 10 0 no 0.092 0 0
1 136 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 ASP QB 82 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.125 0 0
1 142 ASP QB 88 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.102 0 0
1 143 GLU QB 39 yes 100.0 94.6 0.261 0.276 0.015 12 2 no 0.185 0 0
1 144 ILE QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 GLY QA 34 yes 100.0 100.0 0.322 0.322 0.000 12 0 no 0.000 0 0
1 147 VAL QG 3 no 0.0 0.0 0.000 0.471 0.471 26 4 no 0.341 0 0
1 148 SER QB 43 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.082 0 0
1 149 VAL QG 48 no 100.0 0.0 0.000 0.001 0.001 12 6 no 0.113 0 0
1 150 SER QB 42 no 100.0 0.0 0.000 0.008 0.008 12 4 no 0.195 0 0
1 151 VAL QG 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 152 ARG QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 155 GLU QB 139 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.053 0 0
1 156 ASP QB 11 yes 100.0 98.8 0.916 0.927 0.011 18 2 no 0.233 0 0
1 157 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 158 VAL QG 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 159 GLN QE 58 no 100.0 100.0 0.423 0.423 0.000 11 4 no 0.026 0 0
1 159 GLN QG 30 yes 100.0 99.9 0.412 0.412 0.000 13 0 no 0.043 0 0
1 162 ASN QB 87 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.111 0 0
1 163 VAL QG 28 no 100.0 0.0 0.000 0.217 0.217 14 6 no 0.436 0 0
1 164 ASN QB 49 no 100.0 0.0 0.000 0.019 0.019 12 8 no 0.436 0 0
1 164 ASN QD 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 167 LEU QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 LEU QD 27 no 100.0 0.0 0.000 0.023 0.023 14 4 no 0.203 0 0
1 168 VAL QG 5 no 100.0 0.0 0.000 0.007 0.007 24 0 no 0.168 0 0
1 169 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 GLU QB 76 no 100.0 99.5 0.045 0.045 0.000 8 0 no 0.284 0 0
1 173 VAL QG 60 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.114 0 0
1 174 LEU QB 57 yes 100.0 100.0 0.160 0.160 0.000 11 4 no 0.000 0 0
1 174 LEU QD 1 no 100.0 99.9 3.004 3.005 0.002 30 4 no 0.104 0 0
1 175 GLU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 175 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 177 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 178 HIS QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 179 GLN QG 74 no 100.0 0.0 0.000 0.058 0.058 8 0 no 0.474 0 0
1 180 LEU QB 55 yes 100.0 100.0 0.637 0.637 0.000 11 3 no 0.000 0 0
1 180 LEU QD 2 no 100.0 98.4 12.524 12.727 0.202 28 7 no 0.492 0 0
1 181 LEU QD 10 no 100.0 0.0 0.000 0.001 0.001 20 8 no 0.117 0 0
1 182 PRO QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 PRO QD 112 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.162 0 0
1 184 ILE QG 29 yes 100.0 100.0 2.421 2.422 0.001 13 0 no 0.092 0 0
1 186 PHE QB 106 yes 100.0 99.9 2.580 2.583 0.003 5 0 no 0.127 0 0
1 187 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 187 LYS QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 190 PHE QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 193 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 194 HIS QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 195 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 196 GLU QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 196 GLU QG 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 202 GLY QA 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
stop_
save_
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