NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
453311 |
2yro   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2yro
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_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 0.039
_Stereo_assign_list.Total_e_high_states 574.277
_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 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 14 GLN QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLN QE 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.046 0 0
1 15 LEU QD 11 no 100.0 100.0 13.884 13.884 0.000 30 8 no 0.037 0 0
1 17 LEU QB 41 no 100.0 100.0 2.137 2.138 0.001 14 4 no 0.061 0 0
1 17 LEU QD 13 no 100.0 100.0 18.691 18.691 0.000 29 11 no 0.021 0 0
1 18 PRO QB 49 no 100.0 100.0 2.410 2.410 0.001 13 8 no 0.062 0 0
1 18 PRO QG 162 no 100.0 100.0 1.004 1.004 0.000 2 2 no 0.011 0 0
1 19 PHE QB 25 no 100.0 100.0 1.000 1.000 0.000 17 5 no 0.011 0 0
1 22 ARG QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 LEU QD 37 no 100.0 100.0 14.963 14.963 0.000 14 1 no 0.016 0 0
1 26 PRO QB 88 no 100.0 100.0 3.970 3.971 0.000 7 2 no 0.032 0 0
1 26 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 27 MET QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 MET QG 39 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.063 0 0
1 28 GLY QA 111 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.009 0 0
1 29 PRO QB 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PRO QG 91 no 100.0 100.0 1.336 1.336 0.000 7 5 no 0.048 0 0
1 31 ARG QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.037 0 0
1 33 VAL QG 63 no 100.0 100.0 2.217 2.217 0.000 10 1 no 0.050 0 0
1 34 VAL QG 7 no 100.0 100.0 38.741 38.742 0.001 34 7 no 0.074 0 0
1 35 VAL QG 32 no 100.0 100.0 9.827 9.827 0.000 15 3 no 0.007 0 0
1 36 LYS QB 75 no 100.0 100.0 1.928 1.928 0.000 9 2 no 0.000 0 0
1 36 LYS QE 112 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.086 0 0
1 36 LYS QG 46 no 100.0 100.0 1.987 1.988 0.001 14 8 no 0.086 0 0
1 37 GLY QA 43 no 100.0 100.0 1.330 1.330 0.000 14 5 no 0.013 0 0
1 39 VAL QG 2 no 100.0 100.0 35.129 35.129 0.000 44 13 no 0.042 0 0
1 40 ASN QB 29 no 100.0 100.0 0.800 0.800 0.000 16 4 no 0.029 0 0
1 40 ASN QD 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 42 ASN QB 142 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0
1 42 ASN QD 141 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.006 0 0
1 44 LYS QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 44 LYS QG 81 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.141 0 0
1 45 SER QB 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.046 0 0
1 46 PHE QB 28 no 100.0 100.0 2.624 2.624 0.000 16 4 no 0.059 0 0
1 47 ASN QB 42 no 100.0 100.0 1.940 1.940 0.000 14 5 no 0.000 0 0
1 47 ASN QD 31 no 100.0 100.0 1.465 1.465 0.000 16 5 no 0.024 0 0
1 48 VAL QG 18 no 100.0 100.0 16.303 16.303 0.000 23 6 no 0.019 0 0
1 49 ASP QB 34 no 100.0 100.0 2.764 2.765 0.000 15 6 no 0.027 0 0
1 50 LEU QB 76 no 100.0 100.0 1.818 1.818 0.000 9 3 no 0.036 0 0
1 50 LEU QD 19 no 100.0 100.0 26.189 26.189 0.000 23 9 no 0.035 0 0
1 51 LEU QB 21 no 100.0 100.0 8.595 8.595 0.001 19 5 no 0.064 0 0
1 51 LEU QD 12 no 100.0 100.0 7.553 7.553 0.000 30 11 no 0.020 0 0
1 53 GLY QA 53 no 100.0 100.0 1.004 1.004 0.000 12 2 no 0.010 0 0
1 54 LYS QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 LYS QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 LYS QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.027 0 0
1 56 LYS QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.043 0 0
1 58 ILE QG 68 no 100.0 100.0 6.325 6.325 0.000 10 3 no 0.011 0 0
1 60 LEU QB 140 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 60 LEU QD 4 no 100.0 100.0 31.929 31.929 0.000 36 10 no 0.061 0 0
1 61 HIS QB 50 no 100.0 100.0 1.617 1.617 0.000 12 0 no 0.051 0 0
1 62 LEU QB 30 no 100.0 100.0 3.096 3.096 0.000 16 5 no 0.040 0 0
1 62 LEU QD 14 no 100.0 100.0 14.404 14.404 0.000 29 13 no 0.052 0 0
1 63 ASN QB 87 no 100.0 100.0 1.746 1.746 0.000 7 2 no 0.026 0 0
1 63 ASN QD 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.022 0 0
1 64 PRO QB 86 no 100.0 100.0 0.762 0.762 0.000 7 1 no 0.006 0 0
1 64 PRO QD 85 no 100.0 100.0 2.386 2.387 0.001 7 0 no 0.063 0 0
1 64 PRO QG 113 no 100.0 100.0 1.531 1.531 0.000 5 0 no 0.037 0 0
1 65 ARG QB 74 no 100.0 100.0 0.465 0.465 0.000 9 0 no 0.032 0 0
1 65 ARG QD 65 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.065 0 0
1 65 ARG QG 84 no 100.0 100.0 1.617 1.617 0.000 8 2 no 0.046 0 0
1 66 LEU QB 139 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 66 LEU QD 1 no 100.0 100.0 18.641 18.645 0.005 44 13 no 0.158 0 0
1 67 ASN QB 124 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.152 0 0
1 67 ASN QD 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LYS QG 95 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.122 0 0
1 71 PHE QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 VAL QG 16 no 100.0 100.0 21.929 21.929 0.000 24 7 no 0.043 0 0
1 73 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.015 0 0
1 73 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 74 ASN QD 57 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.014 0 0
1 75 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 76 PHE QB 60 no 100.0 100.0 1.289 1.290 0.000 11 0 no 0.029 0 0
1 77 LEU QB 77 no 100.0 100.0 0.416 0.416 0.000 9 4 no 0.005 0 0
1 77 LEU QD 10 no 100.0 100.0 19.787 19.787 0.000 33 12 no 0.036 0 0
1 78 GLN QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 SER QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 81 TRP QB 55 no 100.0 100.0 0.513 0.513 0.000 12 4 no 0.013 0 0
1 82 GLY QA 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLU QB 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.005 0 0
1 84 GLU QG 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.014 0 0
1 85 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 86 ARG QD 136 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 86 ARG QG 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
1 87 ASN QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 88 ILE QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 PHE QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.075 0 0
1 92 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 92 PRO QD 143 no 100.0 100.0 0.822 0.822 0.000 3 0 no 0.021 0 0
1 92 PRO QG 90 no 100.0 100.0 1.606 1.607 0.000 7 4 no 0.049 0 0
1 93 PHE QB 48 no 100.0 100.0 2.609 2.609 0.000 13 7 no 0.018 0 0
1 94 SER QB 56 no 0.0 0.0 0.000 0.001 0.001 12 8 no 0.050 0 0
1 95 PRO QB 61 no 100.0 99.8 0.730 0.731 0.002 11 2 no 0.092 0 0
1 95 PRO QD 135 no 100.0 100.0 1.011 1.011 0.000 4 2 no 0.005 0 0
1 95 PRO QG 109 no 100.0 99.9 0.785 0.786 0.000 6 4 no 0.065 0 0
1 97 MET QB 44 no 100.0 100.0 1.617 1.617 0.001 14 6 no 0.044 0 0
1 97 MET QG 73 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.050 0 0
1 98 TYR QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 PHE QB 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.019 0 0
1 100 GLU QB 100 no 100.0 100.0 1.385 1.385 0.000 6 1 no 0.000 0 0
1 100 GLU QG 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 101 MET QB 26 no 100.0 100.0 3.432 3.432 0.000 17 6 no 0.007 0 0
1 101 MET QG 23 no 100.0 100.0 1.788 1.788 0.000 18 5 no 0.003 0 0
1 102 ILE QG 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.015 0 0
1 103 ILE QG 67 no 100.0 100.0 1.147 1.147 0.000 10 3 no 0.052 0 0
1 104 TYR QB 62 no 100.0 100.0 2.966 2.966 0.000 11 3 no 0.022 0 0
1 105 CYS QB 52 no 100.0 100.0 1.435 1.435 0.000 12 2 no 0.077 0 0
1 106 ASP QB 36 no 100.0 99.9 2.313 2.315 0.002 14 0 no 0.048 0 0
1 107 VAL QG 17 no 100.0 100.0 24.592 24.594 0.001 24 8 no 0.054 0 0
1 108 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.054 0 0
1 109 GLU QB 59 no 100.0 100.0 1.998 1.998 0.000 11 0 no 0.030 0 0
1 111 LYS QB 66 no 100.0 100.0 1.393 1.393 0.000 10 3 no 0.022 0 0
1 111 LYS QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 VAL QG 15 no 100.0 100.0 25.043 25.043 0.000 24 7 no 0.066 0 0
1 114 VAL QG 3 no 100.0 100.0 32.811 32.812 0.000 41 15 no 0.032 0 0
1 115 ASN QB 160 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 115 ASN QD 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.017 0 0
1 117 VAL QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 HIS QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 120 LEU QB 89 no 100.0 100.0 0.646 0.646 0.000 7 4 no 0.060 0 0
1 120 LEU QD 9 no 100.0 100.0 10.437 10.437 0.001 33 12 no 0.066 0 0
1 121 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 122 TYR QB 69 no 100.0 100.0 1.183 1.183 0.000 10 4 no 0.036 0 0
1 123 LYS QG 115 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.123 0 0
1 124 HIS QB 99 no 100.0 100.0 0.966 0.966 0.000 6 1 no 0.049 0 0
1 125 ARG QD 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.064 0 0
1 125 ARG QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 PHE QB 40 no 100.0 100.0 2.036 2.036 0.000 14 4 no 0.027 0 0
1 127 LYS QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 LYS QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 127 LYS QG 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 128 GLU QB 38 no 100.0 100.0 1.757 1.758 0.000 14 2 no 0.058 0 0
1 128 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 129 LEU QB 33 no 100.0 100.0 2.084 2.084 0.000 15 6 no 0.013 0 0
1 129 LEU QD 6 no 100.0 100.0 20.574 20.574 0.000 35 11 no 0.016 0 0
1 130 SER QB 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.032 0 0
1 131 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.021 0 0
1 132 ILE QG 27 no 100.0 100.0 1.126 1.126 0.000 16 1 no 0.057 0 0
1 135 LEU QB 54 no 100.0 100.0 2.142 2.142 0.000 12 4 no 0.000 0 0
1 135 LEU QD 20 no 100.0 100.0 17.539 17.539 0.000 21 8 no 0.006 0 0
1 136 GLU QB 35 no 100.0 100.0 1.929 1.929 0.000 15 7 no 0.027 0 0
1 136 GLU QG 22 no 100.0 100.0 2.998 2.998 0.000 18 4 no 0.000 0 0
1 137 ILE QG 24 no 100.0 100.0 0.579 0.579 0.000 18 7 no 0.000 0 0
1 138 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.044 0 0
1 138 ASN QD 71 no 100.0 99.9 0.754 0.755 0.000 10 6 no 0.062 0 0
1 140 ASP QB 79 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.136 0 0
1 141 ILE QG 83 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.069 0 0
1 143 LEU QB 45 no 100.0 100.0 1.645 1.645 0.000 14 7 no 0.025 0 0
1 143 LEU QD 8 no 100.0 100.0 21.195 21.196 0.000 34 16 no 0.046 0 0
1 144 LEU QB 47 no 100.0 100.0 2.064 2.064 0.000 13 6 no 0.023 0 0
1 144 LEU QD 5 no 100.0 100.0 23.041 23.041 0.000 35 9 no 0.037 0 0
1 145 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 145 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 146 VAL QG 64 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.078 0 0
1 147 ARG QB 78 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.096 0 0
1 149 TRP QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Sunday, June 30, 2024 1:30:13 PM GMT (wattos1)