NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
503151 |
2y4w   |
17443 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2y4w
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 171
_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 0.046
_Stereo_assign_list.Total_e_high_states 48.468
_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 2 SER QB 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QD 38 no 100.0 99.2 0.261 0.263 0.002 8 0 no 0.076 0 0
1 4 PRO QG 41 no 100.0 99.8 2.588 2.594 0.006 8 2 no 0.097 0 0
1 6 ARG QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 7 ARG QB 169 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.053 0 0
1 7 ARG QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 8 ARG QB 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ARG QD 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 9 LEU QD 2 no 100.0 0.0 0.000 0.001 0.001 22 8 no 0.077 0 0
1 10 MET QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 MET QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 11 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 11 ARG QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 12 ASP QB 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PHE QB 37 no 100.0 100.0 1.946 1.946 0.000 8 0 no 0.041 0 0
1 14 LYS QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QD 100 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.151 0 0
1 14 LYS QE 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LYS QG 162 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.094 0 0
1 15 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QD 161 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.102 0 0
1 15 ARG QG 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 LEU QD 27 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.043 0 0
1 17 GLN QB 159 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.120 0 0
1 17 GLN QG 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.049 0 0
1 18 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 ASP QB 57 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 20 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 21 PRO QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 21 PRO QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLY QA 36 no 100.0 100.0 0.622 0.622 0.000 8 0 no 0.019 0 0
1 24 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.051 0 0
1 25 SER QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLY QA 3 no 100.0 100.0 1.641 1.641 0.000 17 4 no 0.024 0 0
1 28 PRO QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 28 PRO QG 59 no 100.0 100.0 2.372 2.372 0.000 5 0 no 0.008 0 0
1 29 SER QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 33 ILE QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 MET QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 35 GLN QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLN QE 112 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.020 0 0
1 35 GLN QG 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 36 TRP QB 9 no 100.0 100.0 4.242 4.242 0.000 15 0 no 0.032 0 0
1 37 ASN QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 VAL QG 7 no 100.0 0.0 0.000 0.003 0.003 16 4 no 0.122 0 0
1 40 ILE QG 6 no 100.0 100.0 1.482 1.482 0.000 16 4 no 0.032 0 0
1 42 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 43 PRO QD 56 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 43 PRO QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 47 PRO QB 30 no 100.0 100.0 0.761 0.761 0.000 9 4 no 0.000 0 0
1 47 PRO QD 60 no 100.0 100.0 0.611 0.611 0.000 5 1 no 0.000 0 0
1 48 PHE QB 24 no 100.0 100.0 2.185 2.185 0.000 10 1 no 0.016 0 0
1 49 GLU QB 29 no 100.0 100.0 2.033 2.033 0.001 9 0 no 0.041 0 0
1 51 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.049 0 0
1 53 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.006 0 0
1 54 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 54 LYS QD 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LYS QE 110 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.010 0 0
1 54 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 55 LEU QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 LEU QD 1 no 100.0 100.0 6.275 6.275 0.000 24 4 no 0.021 0 0
1 56 VAL QG 54 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.020 0 0
1 57 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 58 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.026 0 0
1 59 PHE QB 53 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 62 GLU QB 20 no 100.0 100.0 3.450 3.451 0.001 11 1 no 0.055 0 0
1 62 GLU QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 TYR QB 19 no 100.0 100.0 1.129 1.129 0.000 11 1 no 0.014 0 0
1 64 PRO QD 171 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 64 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASN QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LYS QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PRO QD 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 PRO QD 146 no 95.0 100.0 0.820 0.820 0.000 2 0 no 0.000 0 0
1 68 PRO QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.046 0 0
1 71 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ARG QG 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 PHE QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 39 no 100.0 100.0 3.746 3.746 0.000 8 2 no 0.021 0 0
1 73 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 LYS QE 141 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 76 MET QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 MET QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 77 PHE QB 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 PRO QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 80 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.028 0 0
1 82 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 GLY QA 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.028 0 0
1 86 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 ILE QG 18 no 100.0 100.0 1.112 1.112 0.000 11 0 no 0.020 0 0
1 88 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.023 0 0
1 89 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ILE QG 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 92 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QD 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 93 GLN QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ARG QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 95 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 96 TRP QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 100 TYR QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 101 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.023 0 0
1 104 SER QB 73 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 106 LEU QB 15 no 100.0 100.0 2.182 2.182 0.000 12 4 no 0.046 0 0
1 106 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.029 0 0
1 108 SER QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 110 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 GLN QG 21 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.039 0 0
1 112 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 112 LEU QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 113 LEU QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 LEU QD 8 no 0.0 0.0 0.000 0.000 0.000 16 8 no 0.037 0 0
1 114 ASP QB 14 no 100.0 100.0 1.541 1.541 0.000 12 2 no 0.046 0 0
1 115 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.069 0 0
1 115 GLU QG 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 116 PRO QB 104 no 100.0 100.0 1.257 1.257 0.000 4 2 no 0.033 0 0
1 116 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASN QB 28 no 0.0 0.0 0.000 0.000 0.000 10 6 no 0.033 0 0
1 118 PRO QD 52 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 118 PRO QG 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PRO QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASN QB 13 no 100.0 99.9 1.010 1.011 0.001 12 0 no 0.068 0 0
1 125 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 128 GLN QB 42 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 128 GLN QE 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 128 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 129 LEU QB 10 no 100.0 100.0 1.758 1.758 0.000 15 4 no 0.017 0 0
1 129 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.013 0 0
1 130 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 131 GLN QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLN QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.050 0 0
1 132 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 132 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 133 ASN QB 32 no 100.0 100.0 2.346 2.346 0.001 8 0 no 0.041 0 0
1 134 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LYS QD 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 136 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 136 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 137 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 138 GLU QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 139 LYS QD 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 LYS QE 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 139 LYS QG 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 140 ARG QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 140 ARG QD 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 140 ARG QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 141 VAL QG 11 no 0.0 0.0 0.000 0.000 0.000 14 4 no 0.031 0 0
1 144 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 145 VAL QG 5 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.049 0 0
1 146 GLU QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 GLN QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 148 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 TRP QB 114 no 100.0 100.0 1.055 1.055 0.000 3 0 no 0.007 0 0
stop_
save_
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