NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
494938 |
2l6u   |
17323 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 175
_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 0.916
_Stereo_assign_list.Total_e_high_states 313.885
_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 12 GLN QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 SER QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 VAL QG 25 no 100.0 99.9 4.785 4.788 0.003 21 6 no 0.110 0 0
1 17 ASN QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 LYS QB 37 no 90.0 100.0 0.213 0.213 0.000 12 4 no 0.000 0 0
1 18 LYS QD 31 no 100.0 0.0 0.000 0.015 0.015 14 4 no 0.264 0 0
1 18 LYS QG 64 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.174 0 0
1 19 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QD 34 no 100.0 0.0 0.000 0.025 0.025 12 0 no 0.294 0 0
1 20 LEU QB 51 no 100.0 99.7 0.862 0.865 0.003 10 4 no 0.103 0 0
1 20 LEU QD 11 no 100.0 100.0 8.500 8.503 0.002 35 14 no 0.132 0 0
1 22 TRP QB 70 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 23 SER QB 50 no 5.0 0.0 0.000 0.001 0.001 10 4 no 0.135 0 0
1 26 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.048 0 0
1 26 LEU QD 3 no 100.0 99.9 13.595 13.602 0.007 40 16 no 0.193 0 0
1 27 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 TRP QB 63 no 10.0 62.9 0.001 0.001 0.000 8 0 no 0.095 0 0
1 29 GLN QB 142 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 GLU QB 79 no 95.0 97.5 1.752 1.796 0.044 7 2 no 0.307 0 0
1 30 GLU QG 62 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.215 0 0
1 31 LYS QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LYS QG 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 PRO QD 88 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 33 LYS QB 141 no 100.0 0.0 0.000 0.014 0.014 4 4 no 0.254 0 0
1 34 PRO QD 75 no 95.0 0.0 0.000 0.054 0.054 8 4 no 0.339 0 0
1 36 SER QB 87 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.376 0 0
1 37 VAL QG 77 no 95.0 99.6 0.427 0.429 0.002 7 0 no 0.162 0 0
1 38 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QG 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 LEU QD 30 no 95.0 98.6 1.975 2.003 0.027 15 2 no 0.309 0 0
1 45 ARG QB 144 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 ARG QD 126 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.290 0 0
1 45 ARG QG 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 SER QB 39 no 25.0 80.0 0.005 0.007 0.001 11 0 no 0.083 0 0
1 47 LEU QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 LEU QD 9 no 100.0 99.7 7.438 7.461 0.023 35 9 no 0.252 0 0
1 48 PRO QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 48 PRO QD 138 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 PRO QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 49 CYS QB 33 no 100.0 99.9 0.347 0.347 0.000 12 0 no 0.057 0 0
1 50 GLN QB 46 no 75.0 100.0 0.173 0.173 0.000 10 3 no 0.000 0 0
1 50 GLN QE 98 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.132 0 0
1 51 VAL QG 8 no 100.0 100.0 18.038 18.042 0.005 35 6 no 0.165 0 0
1 52 TYR QB 38 no 20.0 100.0 0.110 0.110 0.000 12 5 no 0.000 0 0
1 53 VAL QG 7 no 100.0 99.7 6.474 6.492 0.018 35 6 no 0.255 0 0
1 54 ASN QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 57 GLU QB 97 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.255 0 0
1 58 ASN QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 LEU QB 74 no 100.0 0.0 0.000 0.009 0.009 8 4 no 0.176 0 0
1 59 LEU QD 18 no 100.0 99.8 12.627 12.657 0.029 28 7 no 0.331 0 0
1 60 LYS QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 LYS QG 121 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.402 0 0
1 62 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLN QB 137 no 35.0 97.1 0.078 0.080 0.002 4 2 no 0.178 0 0
1 63 GLN QE 136 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.178 0 0
1 64 TRP QB 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 PRO QB 89 no 100.0 99.6 1.991 1.998 0.008 6 1 no 0.153 0 0
1 65 PRO QD 78 no 25.0 97.6 0.036 0.037 0.001 7 2 no 0.089 0 0
1 65 PRO QG 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 66 GLN QB 119 no 95.0 81.9 0.018 0.022 0.004 4 0 no 0.167 0 0
1 66 GLN QE 161 no 65.0 88.5 0.028 0.031 0.004 2 0 no 0.151 0 0
1 67 LYS QB 55 no 85.0 99.8 0.952 0.954 0.002 9 0 no 0.126 0 0
1 67 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 68 LEU QB 57 no 100.0 99.9 1.684 1.686 0.002 9 5 no 0.138 0 0
1 68 LEU QD 6 no 100.0 100.0 13.280 13.281 0.001 37 14 no 0.109 0 0
1 69 ILE QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 70 MET QB 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 MET QG 45 no 100.0 0.0 0.000 0.011 0.011 10 2 no 0.240 0 0
1 71 GLN QB 69 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.035 0 0
1 71 GLN QE 117 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.170 0 0
1 71 GLN QG 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 72 LEU QD 4 no 100.0 99.9 18.122 18.138 0.016 37 10 no 0.179 0 0
1 73 ILE QG 134 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.101 0 0
1 74 PRO QB 71 no 100.0 100.0 1.862 1.862 0.000 8 3 no 0.000 0 0
1 74 PRO QD 35 no 100.0 97.9 0.382 0.390 0.008 12 2 no 0.171 0 0
1 74 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.019 0 0
1 75 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 75 GLN QG 68 no 100.0 0.0 0.000 0.004 0.004 8 2 no 0.137 0 0
1 76 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.052 0 0
1 77 LEU QB 76 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 77 LEU QD 16 no 100.0 100.0 16.333 16.339 0.006 30 15 no 0.170 0 0
1 78 LEU QB 36 no 100.0 100.0 0.335 0.335 0.000 12 4 no 0.042 0 0
1 78 LEU QD 17 no 100.0 100.0 2.866 2.866 0.000 29 7 no 0.064 0 0
1 81 LEU QB 28 no 100.0 97.4 2.326 2.388 0.062 16 5 no 0.300 0 0
1 81 LEU QD 15 no 100.0 99.9 10.477 10.483 0.006 30 8 no 0.139 0 0
1 83 PRO QB 171 no 80.0 99.7 0.264 0.265 0.001 2 1 no 0.107 0 0
1 83 PRO QG 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 84 LEU QD 19 no 100.0 100.0 6.478 6.479 0.001 28 10 no 0.113 0 0
1 85 PHE QB 133 no 100.0 0.0 0.000 0.004 0.004 4 2 no 0.115 0 0
1 86 ARG QG 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASN QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 SER QB 53 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 89 ARG QD 72 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.220 0 0
1 89 ARG QG 116 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.143 0 0
1 90 MET QG 44 no 100.0 0.0 0.000 0.054 0.054 10 2 no 0.372 0 0
1 91 VAL QG 21 no 100.0 100.0 18.589 18.589 0.000 25 6 no 0.046 0 0
1 92 GLN QE 67 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.142 0 0
1 93 PHE QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 94 HIS QB 43 no 95.0 99.7 0.133 0.133 0.000 10 2 no 0.052 0 0
1 95 PHE QB 175 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 ASN QD 94 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.120 0 0
1 98 LYS QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 83 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.159 0 0
1 99 ASP QB 132 no 100.0 0.0 0.000 0.005 0.005 4 2 no 0.162 0 0
1 100 LEU QB 93 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 100 LEU QD 22 no 65.0 98.4 1.908 1.940 0.032 23 10 no 0.475 0 0
1 101 GLU QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 SER QB 174 no 100.0 0.0 0.000 0.013 0.013 2 2 no 0.252 0 0
1 103 LEU QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LEU QD 20 no 100.0 99.7 11.401 11.436 0.035 27 7 no 0.259 0 0
1 104 LYS QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LYS QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 LEU QB 32 no 95.0 99.9 0.771 0.771 0.000 13 2 no 0.089 0 0
1 106 LEU QD 5 no 100.0 100.0 6.684 6.686 0.002 37 12 no 0.098 0 0
1 107 TYR QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 108 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ILE QG 61 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 110 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 110 MET QG 48 no 100.0 0.0 0.000 0.006 0.006 10 4 no 0.160 0 0
1 112 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 112 ASN QD 154 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.160 0 0
1 114 PHE QB 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.016 0 0
1 116 GLY QA 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 117 CYS QB 24 no 100.0 99.8 1.212 1.214 0.002 21 6 no 0.101 0 0
1 118 VAL QG 10 no 100.0 100.0 12.307 12.310 0.003 35 10 no 0.129 0 0
1 119 HIS QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 PHE QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 PRO QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 127 GLU QB 81 no 100.0 0.0 0.000 0.010 0.010 6 0 no 0.237 0 0
1 127 GLU QG 91 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.138 0 0
1 128 VAL QG 27 no 100.0 99.8 4.460 4.471 0.010 19 3 no 0.215 0 0
1 130 VAL QG 14 no 100.0 100.0 15.787 15.792 0.005 30 7 no 0.172 0 0
1 131 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 131 LEU QD 12 no 100.0 99.9 10.160 10.168 0.009 32 11 no 0.144 0 0
1 132 MET QB 60 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 132 MET QG 42 no 100.0 0.0 0.000 0.008 0.008 10 2 no 0.228 0 0
1 133 LEU QB 52 no 100.0 0.0 0.000 0.005 0.005 10 6 no 0.172 0 0
1 133 LEU QD 2 no 100.0 99.9 17.579 17.588 0.009 43 13 no 0.193 0 0
1 134 LEU QB 65 no 95.0 73.1 0.006 0.009 0.002 8 2 no 0.176 0 0
1 134 LEU QD 13 no 100.0 99.7 9.869 9.902 0.033 31 8 no 0.267 0 0
1 136 SER QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 137 SER QB 150 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.202 0 0
1 138 LYS QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 LYS QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 140 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 ILE QG 59 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.132 0 0
1 142 PHE QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 GLY QA 29 no 100.0 99.7 1.686 1.692 0.006 16 10 no 0.172 0 0
1 145 LEU QB 54 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 145 LEU QD 1 no 100.0 99.8 26.317 26.369 0.053 44 10 no 0.267 0 0
1 146 ILE QG 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 147 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 147 PRO QD 56 no 50.0 98.5 0.123 0.125 0.002 9 4 no 0.147 0 0
1 148 TYR QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 ASP QB 173 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 150 GLN QB 143 no 90.0 99.5 0.491 0.493 0.002 3 0 no 0.193 0 0
1 150 GLN QE 40 no 20.0 93.4 0.185 0.198 0.013 11 5 no 0.172 0 0
1 150 GLN QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 151 SER QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 152 GLY QA 100 no 55.0 100.0 0.488 0.488 0.000 5 2 no 0.002 0 0
1 153 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 VAL QG 23 no 100.0 100.0 11.273 11.278 0.004 22 2 no 0.154 0 0
1 155 ASN QD 103 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.262 0 0
1 156 GLY QA 172 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 157 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 158 ARG QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 159 GLN QB 90 no 55.0 49.1 0.022 0.045 0.023 6 2 no 0.309 0 0
1 159 GLN QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 160 VAL QG 26 no 100.0 99.6 6.683 6.713 0.030 20 5 no 0.309 0 0
1 161 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.084 0 0
stop_
save_
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