NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
572636 |
2mju   |
19737 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mju
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 123
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_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 1.894
_Stereo_assign_list.Total_e_high_states 365.874
_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 13 ASN QD 6 no 100.0 99.8 4.235 4.245 0.010 25 4 no 0.158 0 0
1 15 VAL QG 2 no 100.0 99.9 11.273 11.280 0.007 31 10 no 0.106 0 0
1 16 LEU QD 62 no 100.0 0.0 0.000 0.001 0.001 12 0 no 0.083 0 0
1 17 LEU QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 18 VAL QG 31 no 100.0 99.9 4.334 4.336 0.002 17 0 no 0.079 0 0
1 19 SER QB 55 no 100.0 99.6 3.506 3.519 0.014 14 3 no 0.131 0 0
1 20 ASN QB 8 no 100.0 99.6 2.284 2.293 0.009 24 10 no 0.078 0 0
1 20 ASN QD 38 no 100.0 99.6 2.069 2.077 0.008 17 5 no 0.096 0 0
1 21 LEU QD 7 no 100.0 100.0 9.834 9.839 0.005 25 6 no 0.078 0 0
1 22 ASN QB 24 no 100.0 100.0 12.482 12.486 0.005 19 6 no 0.061 0 0
1 22 ASN QD 5 no 100.0 100.0 3.342 3.343 0.001 27 8 no 0.041 0 0
1 26 VAL QG 12 no 100.0 99.9 12.475 12.487 0.012 22 5 no 0.116 0 0
1 29 GLN QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 29 GLN QE 103 no 10.0 99.6 0.018 0.018 0.000 4 0 no 0.038 0 0
1 31 LEU QB 44 no 100.0 100.0 6.000 6.000 0.000 16 4 no 0.025 0 0
1 31 LEU QD 22 no 100.0 99.9 15.632 15.641 0.009 20 3 no 0.106 0 0
1 32 PHE QB 102 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.084 0 0
1 35 PHE QB 46 no 100.0 99.9 2.965 2.969 0.004 15 1 no 0.084 0 0
1 36 GLY QA 106 no 100.0 99.7 0.617 0.619 0.002 4 1 no 0.054 0 0
1 37 VAL QG 86 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.061 0 0
1 42 GLN QB 20 no 100.0 99.7 3.290 3.302 0.012 21 7 no 0.105 0 0
1 42 GLN QE 23 no 100.0 99.9 5.090 5.097 0.007 19 3 no 0.093 0 0
1 52 ASP QB 122 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.053 0 0
1 53 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 57 GLN QE 16 no 100.0 99.8 1.734 1.737 0.003 22 8 no 0.094 0 0
1 60 ASP QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 GLY QA 78 no 100.0 100.0 5.057 5.059 0.002 10 2 no 0.063 0 0
1 62 ASN QD 77 no 100.0 99.1 1.262 1.273 0.011 10 2 no 0.119 0 0
1 63 GLN QE 49 no 100.0 99.7 2.759 2.767 0.009 15 4 no 0.116 0 0
1 63 GLN QG 108 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 65 GLN QE 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 66 LEU QB 54 no 100.0 99.3 0.676 0.681 0.005 14 2 no 0.068 0 0
1 66 LEU QD 4 no 100.0 99.9 17.485 17.495 0.010 27 3 no 0.095 0 0
1 69 ASN QB 67 no 100.0 99.9 2.476 2.478 0.002 11 1 no 0.059 0 0
1 70 HIS QB 100 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 71 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.052 0 0
1 72 ASN QB 29 no 100.0 99.5 3.484 3.501 0.017 18 4 no 0.127 0 0
1 72 ASN QD 60 no 100.0 99.5 2.934 2.950 0.015 13 3 no 0.110 0 0
1 73 GLY QA 66 no 100.0 99.9 7.162 7.173 0.010 11 1 no 0.118 0 0
1 74 GLN QE 51 no 100.0 99.6 2.864 2.876 0.012 14 0 no 0.193 0 0
1 77 TYR QB 63 no 100.0 99.8 2.107 2.110 0.003 12 4 no 0.086 0 0
1 78 GLY QA 123 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.057 0 0
1 79 LYS QB 25 no 100.0 99.9 3.939 3.942 0.003 19 8 no 0.058 0 0
1 79 LYS QG 43 no 100.0 99.8 3.182 3.188 0.005 16 4 no 0.090 0 0
1 82 ARG QB 50 no 100.0 99.8 4.709 4.718 0.008 15 5 no 0.109 0 0
1 82 ARG QG 58 no 100.0 99.8 4.195 4.205 0.010 14 6 no 0.127 0 0
1 83 VAL QG 11 no 100.0 100.0 16.757 16.760 0.003 22 3 no 0.055 0 0
1 85 LEU QD 70 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.044 0 0
1 86 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.045 0 0
1 92 GLN QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 GLN QE 19 no 100.0 99.9 6.889 6.893 0.005 21 5 no 0.071 0 0
1 93 LEU QB 79 no 95.0 99.8 4.683 4.691 0.008 10 3 no 0.116 0 0
1 93 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.026 0 0
1 94 PRO QB 118 no 100.0 99.8 0.491 0.492 0.001 2 0 no 0.056 0 0
1 97 GLY QA 65 no 100.0 99.3 0.422 0.425 0.003 11 0 no 0.067 0 0
1 98 LEU QD 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 ASP QB 30 no 100.0 99.9 10.947 10.954 0.007 18 5 no 0.099 0 0
1 100 ASP QB 85 no 100.0 99.7 1.838 1.843 0.005 8 0 no 0.078 0 0
1 101 GLN QB 35 no 100.0 99.8 6.636 6.649 0.013 17 4 no 0.136 0 0
1 101 GLN QE 109 no 100.0 100.0 1.004 1.004 0.000 4 3 no 0.023 0 0
1 103 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 105 LYS QB 81 no 100.0 100.0 3.953 3.954 0.001 9 0 no 0.056 0 0
1 106 ASP QB 84 no 100.0 0.0 0.000 0.008 0.008 8 0 no 0.152 0 0
1 107 PHE QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 LEU QD 76 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.090 0 0
1 125 ASN QD 115 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 127 PHE QB 87 no 100.0 100.0 1.140 1.141 0.000 7 0 no 0.053 0 0
1 130 SER QB 47 no 100.0 99.5 0.841 0.845 0.004 15 2 no 0.095 0 0
1 133 LEU QB 69 no 100.0 100.0 6.978 6.978 0.000 11 2 no 0.025 0 0
1 134 HIS QB 73 no 100.0 99.5 2.651 2.664 0.012 10 1 no 0.169 0 0
1 135 LEU QD 59 no 85.0 99.6 1.615 1.622 0.007 13 0 no 0.214 0 0
1 136 SER QB 83 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.076 0 0
1 137 ASN QD 21 no 100.0 99.0 2.037 2.056 0.020 20 0 no 0.165 0 0
1 141 SER QB 82 no 100.0 99.8 2.460 2.464 0.004 8 0 no 0.087 0 0
1 145 GLU QG 52 no 100.0 99.4 1.579 1.588 0.009 14 1 no 0.110 0 0
1 146 ASP QB 10 no 100.0 99.5 3.000 3.015 0.015 22 1 no 0.111 0 0
1 150 LEU QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 PHE QB 42 no 100.0 99.8 4.828 4.835 0.008 16 3 no 0.088 0 0
1 153 ASN QD 17 no 100.0 99.9 3.348 3.352 0.005 21 0 no 0.077 0 0
1 155 GLY QA 68 no 100.0 99.4 1.971 1.983 0.012 11 2 no 0.119 0 0
1 156 GLY QA 18 no 100.0 100.0 3.495 3.496 0.001 21 3 no 0.063 0 0
1 158 VAL QG 39 no 100.0 0.0 0.000 0.006 0.006 16 0 no 0.081 0 0
1 159 LYS QB 34 no 100.0 99.5 5.292 5.317 0.025 17 4 no 0.150 0 0
1 159 LYS QG 32 no 100.0 99.9 5.143 5.148 0.005 17 1 no 0.078 0 0
1 161 PHE QB 72 no 100.0 100.0 4.043 4.043 0.000 10 1 no 0.040 0 0
1 162 LYS QB 61 no 100.0 99.7 2.882 2.890 0.008 12 0 no 0.133 0 0
1 163 PHE QB 97 no 100.0 99.4 0.852 0.857 0.005 4 0 no 0.138 0 0
1 168 LYS QB 64 no 100.0 99.7 1.794 1.799 0.005 11 0 no 0.153 0 0
1 171 LEU QB 75 no 100.0 100.0 2.774 2.775 0.001 10 2 no 0.043 0 0
1 171 LEU QD 3 no 100.0 99.8 22.328 22.367 0.040 30 7 no 0.147 0 0
1 172 LEU QB 37 no 100.0 99.7 4.520 4.534 0.014 17 5 no 0.109 0 0
1 173 GLN QB 36 no 100.0 100.0 0.540 0.540 0.000 17 5 no 0.000 0 0
1 173 GLN QE 15 no 100.0 99.6 3.938 3.954 0.016 22 6 no 0.104 0 0
1 173 GLN QG 14 no 100.0 100.0 4.592 4.593 0.001 22 6 no 0.050 0 0
1 177 VAL QG 33 no 100.0 50.9 0.010 0.019 0.009 17 2 no 0.114 0 0
1 178 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 179 GLU QB 57 no 100.0 99.8 3.929 3.935 0.006 14 5 no 0.076 0 0
1 182 GLN QE 48 yes 75.0 65.5 1.402 2.141 0.739 15 4 no 0.964 0 25
1 182 GLN QG 74 no 100.0 99.8 2.167 2.172 0.005 10 2 no 0.112 0 0
1 184 LEU QB 56 no 100.0 99.6 4.080 4.096 0.016 14 4 no 0.098 0 0
1 184 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.013 0 0
1 185 ILE QG 40 no 100.0 99.5 3.914 3.936 0.021 16 1 no 0.152 0 0
1 186 ASP QB 13 no 100.0 93.3 6.553 7.022 0.470 22 6 no 0.944 0 5
1 187 LEU QD 1 no 0.0 0.0 0.000 0.018 0.018 41 6 no 0.132 0 0
1 188 HIS QB 28 no 100.0 99.6 5.385 5.407 0.022 18 3 no 0.152 0 0
1 189 ASN QB 9 no 100.0 99.9 7.921 7.927 0.006 23 5 no 0.149 0 0
1 189 ASN QD 107 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 190 TYR QB 41 no 100.0 99.9 2.912 2.916 0.004 16 2 no 0.090 0 0
1 191 ASN QB 26 no 100.0 99.9 4.727 4.734 0.007 18 1 no 0.082 0 0
1 191 ASN QD 45 no 100.0 99.9 1.967 1.969 0.002 15 1 no 0.060 0 0
1 192 LEU QD 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 194 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 195 ASN QB 94 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.070 0 0
1 195 ASN QD 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 196 HIS QB 93 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.133 0 0
1 197 HIS QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 200 VAL QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 201 SER QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 203 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 204 LYS QB 91 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.148 0 0
1 205 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 207 ILE QG 27 no 100.0 99.4 5.286 5.317 0.031 18 2 no 0.183 0 0
stop_
save_
Contact the webmaster for help, if required. Monday, April 29, 2024 7:30:54 AM GMT (wattos1)