NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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449469 |
2osg   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2osg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 156
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 2.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 91.829
_Stereo_assign_list.Total_e_high_states 680.949
_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 3 GLY QA 24 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.038 0 0
1 4 VAL QG 14 no 100.0 100.0 0.481 0.481 0.000 16 1 no 0.000 0 0
1 5 LEU QB 144 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0
1 5 LEU QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QB 156 no 20.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 6 LEU QD 22 no 100.0 86.8 6.027 6.940 0.913 14 4 no 0.015 0 0
1 7 MET QB 102 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.171 0 0
1 14 GLU QG 142 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.079 0 0
1 15 TYR QB 78 no 5.0 100.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 15 TYR QD 12 no 75.0 67.3 18.302 27.178 8.876 17 6 yes 2.847 47 58
1 15 TYR QE 2 no 75.0 67.6 38.802 57.391 18.589 24 10 yes 3.782 75 87
1 16 GLY QA 42 no 100.0 100.0 0.230 0.230 0.000 8 0 no 0.019 0 0
1 17 LEU QB 141 no 35.0 100.0 0.003 0.003 0.000 2 0 no 0.000 0 0
1 17 LEU QD 101 no 25.0 100.0 0.010 0.010 0.000 4 0 no 0.005 0 0
1 19 LEU QD 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 GLY QA 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 SER QB 28 no 100.0 99.9 0.902 0.903 0.000 12 4 no 0.049 0 0
1 22 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.019 0 0
1 22 GLN QG 68 no 100.0 100.0 0.649 0.649 0.000 6 2 no 0.027 0 0
1 24 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 24 PHE QD 10 yes 100.0 100.0 136.524 136.527 0.003 18 8 no 0.076 0 0
1 24 PHE QE 6 yes 100.0 100.0 93.616 93.617 0.001 22 8 no 0.048 0 0
1 25 VAL QG 4 no 100.0 100.0 2.211 2.211 0.000 22 0 no 0.000 0 0
1 26 LYS QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 26 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.027 0 0
1 28 MET QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 28 MET QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 30 ARG QB 152 no 30.0 97.5 0.022 0.023 0.001 1 0 no 0.050 0 0
1 30 ARG QD 151 no 20.0 99.0 0.018 0.018 0.000 1 0 no 0.041 0 0
1 30 ARG QG 150 no 25.0 100.0 0.075 0.075 0.000 1 0 no 0.024 0 0
1 32 GLY QA 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LEU QB 155 no 35.0 100.0 0.175 0.175 0.000 1 1 no 0.031 0 0
1 33 LEU QD 21 no 80.0 29.4 1.647 5.593 3.946 14 4 no 0.000 0 0
1 36 LYS QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 38 GLY QA 104 no 90.0 100.0 0.064 0.064 0.000 3 0 no 0.000 0 0
1 39 ASN QB 61 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 39 ASN QD 98 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 40 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 40 LEU QD 32 no 80.0 100.0 0.267 0.267 0.000 10 1 no 0.019 0 0
1 41 HIS QB 74 no 100.0 100.0 3.183 3.183 0.000 5 1 no 0.031 0 0
1 42 GLU QG 97 no 10.0 0.0 0.000 0.006 0.006 4 0 no 0.078 0 0
1 43 GLY QA 46 no 100.0 99.9 1.323 1.324 0.001 7 5 no 0.039 0 0
1 44 ASP QB 60 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.149 0 0
1 47 LEU QB 108 no 10.0 99.9 0.164 0.164 0.000 3 1 no 0.034 0 0
1 47 LEU QD 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 48 LYS QB 107 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.009 0 0
1 50 ASN QB 16 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 50 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 51 GLY QA 72 no 100.0 100.0 0.079 0.079 0.000 5 0 no 0.000 0 0
1 53 VAL QG 36 no 95.0 100.0 0.949 0.949 0.000 9 0 no 0.041 0 0
1 55 GLU QB 59 no 100.0 0.0 0.000 0.018 0.018 6 0 no 0.166 0 0
1 55 GLU QG 67 no 70.0 99.5 0.028 0.028 0.000 6 2 no 0.021 0 0
1 56 ASN QB 95 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.080 0 0
1 56 ASN QD 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.047 0 0
1 57 MET QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 57 MET QG 57 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.144 0 0
1 58 SER QB 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.053 0 0
1 59 LEU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.084 0 0
1 59 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 61 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
1 63 ARG QD 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 65 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.076 0 0
1 65 LEU QD 35 no 35.0 100.0 0.493 0.493 0.000 9 0 no 0.028 0 0
1 67 GLU QB 132 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.044 0 0
1 69 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLY QA 66 no 100.0 14.2 0.379 2.673 2.295 6 2 no 0.112 0 0
1 72 LYS QB 130 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.075 0 0
1 73 LEU QB 146 no 100.0 43.8 2.854 6.522 3.669 2 2 no 0.011 0 0
1 73 LEU QD 8 no 70.0 100.0 0.131 0.131 0.000 20 9 no 0.000 0 0
1 74 GLN QB 91 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 74 GLN QG 129 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 75 LEU QB 128 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.047 0 0
1 75 LEU QD 76 no 20.0 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 76 VAL QG 27 no 10.0 99.8 0.063 0.063 0.000 12 4 no 0.034 0 0
1 77 VAL QG 18 no 85.0 100.0 1.187 1.187 0.000 15 0 no 0.005 0 0
1 80 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
2 3 GLY QA 23 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.042 0 0
2 4 VAL QG 13 no 100.0 100.0 0.516 0.516 0.000 16 1 no 0.002 0 0
2 5 LEU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.047 0 0
2 5 LEU QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 LEU QB 154 no 20.0 100.0 0.002 0.002 0.000 1 1 no 0.000 0 0
2 6 LEU QD 20 no 100.0 84.9 9.221 10.862 1.641 14 4 no 0.031 0 0
2 7 MET QB 90 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.194 0 0
2 14 GLU QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
2 15 TYR QB 77 no 5.0 100.0 0.013 0.013 0.000 5 3 no 0.000 0 0
2 15 TYR QD 11 no 60.0 27.2 5.835 21.420 15.585 17 6 yes 2.877 80 92
2 15 TYR QE 1 no 60.0 32.2 14.494 45.057 30.563 24 10 yes 3.829 121 135
2 16 GLY QA 39 no 100.0 100.0 0.238 0.238 0.000 8 0 no 0.012 0 0
2 17 LEU QB 123 no 20.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
2 17 LEU QD 89 no 20.0 100.0 0.010 0.010 0.000 4 0 no 0.000 0 0
2 19 LEU QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 20 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 21 SER QB 26 no 100.0 99.9 0.832 0.832 0.000 12 4 no 0.049 0 0
2 22 GLN QE 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
2 22 GLN QG 65 no 90.0 100.0 0.632 0.633 0.000 6 2 no 0.035 0 0
2 24 PHE QB 37 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.034 0 0
2 24 PHE QD 9 yes 100.0 100.0 136.973 136.976 0.004 18 8 no 0.072 0 0
2 24 PHE QE 5 yes 100.0 100.0 94.465 94.467 0.002 22 8 no 0.049 0 0
2 25 VAL QG 3 no 100.0 100.0 1.930 1.930 0.000 22 0 no 0.000 0 0
2 26 LYS QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
2 26 LYS QE 69 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.010 0 0
2 28 MET QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
2 28 MET QG 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
2 30 ARG QB 149 no 55.0 99.5 0.055 0.055 0.000 1 0 no 0.048 0 0
2 30 ARG QD 148 no 5.0 98.2 0.001 0.001 0.000 1 0 no 0.014 0 0
2 30 ARG QG 147 no 60.0 100.0 0.364 0.364 0.000 1 0 no 0.035 0 0
2 32 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 33 LEU QB 153 no 25.0 99.9 0.020 0.020 0.000 1 1 no 0.015 0 0
2 33 LEU QD 19 no 60.0 43.1 1.690 3.918 2.228 14 4 no 0.000 0 0
2 36 LYS QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 37 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
2 38 GLY QA 103 no 65.0 100.0 0.116 0.116 0.000 3 0 no 0.000 0 0
2 39 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
2 39 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
2 40 LEU QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
2 40 LEU QD 31 no 85.0 100.0 0.127 0.127 0.000 10 1 no 0.015 0 0
2 41 HIS QB 73 no 100.0 100.0 3.290 3.291 0.001 5 1 no 0.050 0 0
2 42 GLU QG 85 no 95.0 0.0 0.000 0.007 0.007 4 0 no 0.100 0 0
2 43 GLY QA 45 no 100.0 99.9 1.306 1.308 0.001 7 5 no 0.050 0 0
2 44 ASP QB 52 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.123 0 0
2 47 LEU QB 106 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 47 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
2 48 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
2 50 ASN QB 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
2 50 ASN QD 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.031 0 0
2 51 GLY QA 71 no 100.0 100.0 0.071 0.071 0.000 5 0 no 0.000 0 0
2 53 VAL QG 34 no 100.0 100.0 1.223 1.223 0.000 9 0 no 0.019 0 0
2 55 GLU QB 51 no 100.0 0.0 0.000 0.021 0.021 6 0 no 0.177 0 0
2 55 GLU QG 64 no 55.0 99.7 0.015 0.015 0.000 6 2 no 0.013 0 0
2 56 ASN QB 83 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.085 0 0
2 56 ASN QD 50 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.042 0 0
2 57 MET QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
2 57 MET QG 49 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.063 0 0
2 58 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.027 0 0
2 59 LEU QB 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
2 59 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.014 0 0
2 61 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
2 63 ARG QD 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 64 LYS QB 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
2 65 LEU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 65 LEU QD 33 no 65.0 100.0 0.300 0.301 0.000 9 0 no 0.029 0 0
2 67 GLU QB 114 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
2 69 SER QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 71 GLY QA 63 no 100.0 16.9 0.277 1.641 1.364 6 2 no 0.117 0 0
2 72 LYS QB 112 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.065 0 0
2 73 LEU QB 145 no 100.0 57.8 2.754 4.769 2.014 2 2 no 0.000 0 0
2 73 LEU QD 7 no 55.0 100.0 0.071 0.071 0.000 20 9 no 0.000 0 0
2 74 GLN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.048 0 0
2 74 GLN QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
2 75 LEU QB 110 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.043 0 0
2 75 LEU QD 75 no 45.0 100.0 0.133 0.133 0.000 5 2 no 0.000 0 0
2 76 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
2 77 VAL QG 17 no 85.0 100.0 1.287 1.287 0.000 15 0 no 0.015 0 0
2 80 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
stop_
save_
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