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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451526 |
2ron   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ron
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 150
_Stereo_assign_list.Swap_count 18
_Stereo_assign_list.Swap_percentage 12.0
_Stereo_assign_list.Deassign_count 21
_Stereo_assign_list.Deassign_percentage 14.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 90.725
_Stereo_assign_list.Total_e_high_states 460.209
_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 4 LEU QD 4 no 100.0 95.9 5.258 5.481 0.223 17 5 yes 1.016 2 5
1 5 PHE QB 138 no 75.0 100.0 0.316 0.316 0.000 1 0 no 0.000 0 0
1 5 PHE QD 137 yes 95.0 96.4 5.692 5.907 0.215 1 0 yes 2.074 1 1
1 6 LYS QE 46 no 100.0 100.0 1.907 1.907 0.000 3 2 no 0.033 0 0
1 6 LYS QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 SER QB 100 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 8 PHE QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 PHE QD 111 yes 90.0 83.4 4.013 4.814 0.801 2 1 yes 1.408 1 3
1 8 PHE QE 150 yes 85.0 91.4 2.450 2.682 0.232 1 1 no 0.683 0 2
1 9 ASP QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 SER QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QE 136 no 90.0 100.0 1.093 1.093 0.000 1 0 no 0.025 0 0
1 16 LEU QD 14 no 90.0 100.0 0.288 0.288 0.000 8 2 no 0.019 0 0
1 18 CYS QB 135 no 60.0 100.0 0.430 0.430 0.000 1 0 no 0.010 0 0
1 19 PHE QD 95 yes 100.0 100.0 21.320 21.320 0.000 2 0 no 0.036 0 0
1 19 PHE QE 134 yes 100.0 100.0 11.558 11.558 0.000 1 0 no 0.034 0 0
1 21 PHE QD 149 yes 95.0 26.7 0.504 1.889 1.384 1 1 no 0.000 0 0
1 21 PHE QE 45 yes 80.0 74.6 11.437 15.336 3.899 3 2 yes 3.980 8 8
1 24 GLY QA 94 no 80.0 100.0 0.377 0.377 0.000 2 0 no 0.020 0 0
1 25 TYR QB 42 no 100.0 100.0 0.321 0.321 0.000 3 0 no 0.000 0 0
1 25 TYR QD 110 yes 85.0 83.3 15.256 18.323 3.067 2 1 yes 4.074 6 6
1 25 TYR QE 24 yes 85.0 84.9 29.145 34.325 5.179 6 3 yes 4.218 14 16
1 29 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 PHE QD 109 no 95.0 75.9 24.428 32.188 7.760 2 1 yes 3.016 3 3
1 29 PHE QE 108 no 100.0 94.0 22.899 24.369 1.470 2 1 no 0.038 0 0
1 30 ARG QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QD 133 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 LEU QD 16 no 100.0 100.0 1.124 1.124 0.000 7 0 no 0.028 0 0
1 33 HIS QB 132 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 LEU QD 107 no 35.0 99.9 0.075 0.075 0.000 2 1 no 0.036 0 0
1 37 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LEU QD 2 no 100.0 88.0 16.717 18.996 2.279 20 4 yes 2.421 12 12
1 56 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 59 GLU QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 ASP QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QD 33 no 25.0 100.0 0.043 0.043 0.000 4 0 no 0.008 0 0
1 62 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLU QG 41 no 50.0 99.8 0.168 0.168 0.000 3 0 no 0.053 0 0
1 63 GLU QG 148 no 70.0 100.0 0.857 0.857 0.000 1 1 no 0.032 0 0
1 64 LEU QD 28 no 100.0 100.0 2.015 2.015 0.000 5 1 no 0.045 0 0
1 66 ASP QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 TYR QD 106 no 65.0 48.6 2.801 5.761 2.960 2 1 yes 1.457 1 15
1 68 TYR QE 105 no 55.0 29.4 2.845 9.682 6.837 2 1 yes 2.704 15 19
1 76 PRO QG 40 no 100.0 99.8 0.468 0.469 0.001 3 0 no 0.043 0 0
1 77 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 PRO QG 131 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 80 PHE QD 147 no 70.0 70.2 2.608 3.714 1.106 1 1 yes 1.787 6 6
1 80 PHE QE 146 no 70.0 68.7 2.581 3.754 1.173 1 1 yes 1.985 6 6
1 81 VAL QG 3 no 100.0 100.0 3.993 3.993 0.000 17 1 no 0.034 0 0
1 82 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 LEU QD 5 no 95.0 100.0 2.883 2.883 0.000 16 1 no 0.003 0 0
1 83 PHE QE 47 no 50.0 6.3 0.263 4.182 3.920 3 3 yes 2.013 10 11
1 85 HIS QB 145 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.044 0 0
1 87 MET QG 104 no 85.0 98.9 0.838 0.848 0.009 2 1 no 0.300 0 0
1 89 GLY QA 130 no 70.0 100.0 0.205 0.205 0.000 1 0 no 0.000 0 0
1 90 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 PHE QE 103 no 95.0 73.6 10.730 14.583 3.853 2 1 no 0.068 0 0
1 95 LEU QD 15 no 80.0 99.4 0.224 0.225 0.001 7 0 no 0.089 0 0
1 97 GLN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 LEU QD 22 no 10.0 100.0 0.028 0.028 0.000 6 0 no 0.000 0 0
1 101 ARG QD 80 no 25.0 98.7 0.001 0.001 0.000 2 0 no 0.016 0 0
1 102 GLU QG 79 no 20.0 96.6 0.002 0.002 0.000 2 0 no 0.027 0 0
1 105 PHE QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 PHE QD 129 yes 85.0 89.4 5.268 5.891 0.623 1 0 yes 2.504 3 3
1 105 PHE QE 36 yes 85.0 21.3 7.366 34.630 27.264 4 3 yes 4.229 5 6
1 106 PRO QG 128 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 107 GLN QB 127 no 15.0 100.0 0.006 0.006 0.000 1 0 no 0.000 0 0
1 109 VAL QG 6 no 90.0 99.8 1.635 1.640 0.004 15 0 no 0.257 0 0
1 114 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 120 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 VAL QG 126 no 5.0 99.9 0.029 0.029 0.000 1 0 no 0.018 0 0
1 127 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLN QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 133 LEU QD 13 no 80.0 98.2 0.042 0.043 0.001 8 1 no 0.124 0 0
1 134 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 138 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 139 LEU QD 7 no 100.0 98.3 2.720 2.766 0.046 15 1 no 0.578 0 1
1 140 GLY QA 125 no 60.0 100.0 0.410 0.410 0.000 1 0 no 0.044 0 0
1 145 GLU QB 70 no 45.0 100.0 0.031 0.031 0.000 2 0 no 0.000 0 0
1 145 GLU QG 27 no 5.0 100.0 0.004 0.004 0.000 5 0 no 0.005 0 0
1 147 VAL QG 1 no 100.0 100.0 5.681 5.682 0.001 26 0 no 0.086 0 0
1 148 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 148 GLU QG 31 no 30.0 100.0 0.023 0.023 0.000 4 0 no 0.000 0 0
1 149 ASN QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 LYS QD 68 no 40.0 100.0 0.018 0.018 0.000 2 0 no 0.000 0 0
1 150 LYS QG 67 no 95.0 99.9 4.015 4.017 0.002 2 0 no 0.105 0 0
1 156 PHE QD 112 yes 100.0 78.3 27.800 35.507 7.707 2 2 no 0.068 0 0
1 157 LEU QD 123 no 100.0 100.0 1.162 1.162 0.000 1 0 no 0.000 0 0
1 159 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 160 PHE QD 144 yes 100.0 100.0 7.706 7.706 0.000 1 1 no 0.060 0 0
1 160 PHE QE 102 yes 85.0 74.7 7.552 10.106 2.554 2 1 yes 3.782 7 9
1 163 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 164 TYR QB 38 no 15.0 67.2 0.009 0.013 0.004 3 0 no 0.141 0 0
1 164 TYR QE 122 no 25.0 99.3 2.063 2.078 0.015 1 0 no 0.447 0 0
1 165 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 167 LEU QD 21 no 30.0 99.9 0.161 0.161 0.000 6 0 no 0.026 0 0
1 168 GLU QB 143 no 80.0 57.7 1.058 1.833 0.775 1 1 no 0.033 0 0
1 168 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 169 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 170 PHE QB 61 no 5.0 57.4 0.000 0.000 0.000 2 0 no 0.025 0 0
1 170 PHE QD 43 yes 100.0 100.0 39.195 39.196 0.001 3 2 no 0.054 0 0
1 175 LEU QD 8 no 100.0 99.7 11.382 11.416 0.034 13 3 no 0.530 0 1
1 177 GLN QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 177 GLN QE 59 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 182 VAL QG 12 no 95.0 100.0 0.554 0.554 0.000 9 3 no 0.000 0 0
1 184 VAL QG 9 no 100.0 100.0 0.255 0.255 0.000 12 1 no 0.001 0 0
1 185 PHE QD 121 no 60.0 50.0 0.954 1.908 0.954 1 0 yes 2.396 10 12
1 185 PHE QE 142 no 55.0 36.1 0.922 2.554 1.631 1 1 yes 1.848 5 9
1 188 LEU QD 10 no 100.0 100.0 4.759 4.759 0.000 11 0 no 0.000 0 0
1 191 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 191 LYS QE 120 no 35.0 99.9 0.194 0.194 0.000 1 0 no 0.038 0 0
1 191 LYS QG 30 yes 90.0 76.8 0.214 0.279 0.065 4 0 no 0.994 0 2
1 192 LYS QB 57 no 35.0 91.2 0.034 0.037 0.003 2 0 no 0.119 0 0
1 198 GLU QB 141 no 35.0 77.3 0.089 0.115 0.026 1 1 no 0.530 0 1
1 199 GLY QA 56 no 100.0 100.0 0.240 0.240 0.000 2 0 no 0.000 0 0
1 200 TRP QB 119 no 100.0 100.0 0.003 0.003 0.000 1 0 no 0.248 0 0
1 201 LYS QB 19 no 100.0 100.0 3.413 3.413 0.000 7 2 no 0.033 0 0
1 201 LYS QD 23 no 75.0 99.6 0.112 0.113 0.000 6 1 no 0.057 0 0
1 201 LYS QG 11 no 55.0 96.1 0.050 0.052 0.002 9 3 no 0.102 0 0
1 202 LYS QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 203 TRP QB 55 no 100.0 100.0 0.462 0.462 0.000 2 0 no 0.000 0 0
1 206 ASP QB 29 no 100.0 0.0 0.000 0.011 0.011 4 0 no 0.337 0 0
1 209 PHE QB 26 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 209 PHE QD 118 yes 100.0 100.0 5.062 5.062 0.001 1 0 no 0.092 0 0
1 211 GLN QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 212 PHE QE 35 no 85.0 84.5 9.907 11.730 1.823 4 2 yes 1.928 5 8
1 213 ASP QB 25 no 5.0 99.3 0.011 0.011 0.000 5 0 no 0.036 0 0
1 217 MET QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 217 MET QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 219 LEU QD 34 no 30.0 99.4 0.033 0.033 0.000 4 1 no 0.034 0 0
1 220 LEU QB 37 no 5.0 100.0 0.003 0.003 0.000 3 0 no 0.000 0 0
1 220 LEU QD 17 no 35.0 100.0 0.032 0.032 0.000 7 1 no 0.006 0 0
1 225 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 226 VAL QG 18 no 65.0 100.0 0.212 0.212 0.000 7 2 no 0.006 0 0
1 228 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 229 ARG QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 231 PHE QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 231 PHE QD 140 yes 90.0 94.2 1.522 1.615 0.094 1 1 yes 1.094 1 1
1 231 PHE QE 139 no 20.0 82.2 1.940 2.358 0.419 1 1 no 0.000 0 0
1 233 ILE QG 116 no 95.0 100.0 0.742 0.742 0.000 1 0 no 0.000 0 0
1 234 LEU QD 115 no 10.0 100.0 0.227 0.227 0.000 1 0 no 0.000 0 0
1 235 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 237 HIS QB 114 no 70.0 100.0 1.163 1.163 0.000 1 0 no 0.011 0 0
1 241 GLN QG 113 no 45.0 75.1 0.876 1.167 0.291 1 0 yes 1.008 3 7
stop_
save_
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