NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
449080 |
2ofn   |
15038 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2ofn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 9.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 64.798
_Stereo_assign_list.Total_e_high_states 322.049
_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 GLU QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 GLN QG 78 no 100.0 0.0 0.000 9.867 9.867 8 2 no 0.060 0 0
1 6 GLU QB 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 PHE QB 77 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.100 0 0
1 7 PHE QD 41 yes 95.0 99.5 10.348 10.405 0.057 13 6 no 0.273 0 0
1 7 PHE QE 85 yes 95.0 99.9 17.849 17.874 0.025 7 4 no 0.060 0 0
1 8 GLU QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 9 LYS QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QD 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 LYS QE 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 9 LYS QG 26 no 60.0 64.0 0.111 0.173 0.062 16 0 no 0.982 0 1
1 10 VAL QG 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 11 GLU QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLY QA 42 no 95.0 97.3 0.111 0.115 0.003 13 7 no 0.109 0 0
1 17 GLY QA 106 no 100.0 100.0 0.005 0.005 0.000 5 2 no 0.305 0 0
1 18 VAL QG 1 no 100.0 99.9 5.855 5.858 0.004 49 17 no 0.083 0 0
1 19 ILE QG 94 no 100.0 100.0 1.866 1.866 0.000 6 2 no 0.040 0 0
1 20 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QD 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QE 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 23 LEU QB 29 no 55.0 2.2 0.333 15.404 15.071 15 4 yes 1.027 1 2
1 23 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 24 LYS QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QB 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LYS QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 GLY QA 5 no 40.0 85.4 0.176 0.206 0.030 26 12 yes 1.230 2 4
1 27 ASP QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QB 59 no 75.0 94.2 0.304 0.322 0.019 10 0 no 0.499 0 0
1 28 GLU QG 90 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.127 0 0
1 29 GLY QA 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 30 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 ASN QB 21 no 100.0 99.9 0.681 0.682 0.001 17 3 no 0.080 0 0
1 32 ASN QD 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QB 93 no 75.0 100.0 0.294 0.294 0.000 6 2 no 0.000 0 0
1 34 PRO QG 89 no 100.0 99.8 0.206 0.207 0.000 6 0 no 0.069 0 0
1 35 LYS QB 70 no 60.0 66.2 0.033 0.049 0.017 9 4 no 0.551 0 1
1 35 LYS QE 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 35 LYS QG 54 no 90.0 99.9 1.216 1.217 0.001 11 0 no 0.094 0 0
1 36 LYS QD 79 no 95.0 97.0 0.753 0.777 0.023 8 3 no 0.562 0 1
1 36 LYS QG 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.063 0 0
1 38 ASN QD 12 no 100.0 50.5 0.001 0.003 0.001 21 11 no 0.166 0 0
1 40 VAL QG 3 no 100.0 94.0 7.870 8.374 0.504 46 18 yes 1.481 4 10
1 42 VAL QG 45 no 100.0 0.0 0.000 0.021 0.021 12 2 no 0.043 0 0
1 44 TYR QB 46 no 100.0 0.0 0.000 0.000 0.000 12 3 no 0.000 0 0
1 44 TYR QD 68 no 90.0 82.4 11.751 14.262 2.511 9 3 yes 3.140 7 11
1 44 TYR QE 87 no 90.0 91.4 24.197 26.474 2.276 7 5 yes 3.004 12 24
1 45 VAL QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 GLY QA 81 no 65.0 96.2 1.039 1.079 0.041 8 4 no 0.583 0 1
1 47 LYS QB 20 no 90.0 97.4 0.064 0.066 0.002 18 10 no 0.172 0 0
1 47 LYS QD 173 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 47 LYS QE 134 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 47 LYS QG 31 no 25.0 100.0 0.017 0.017 0.000 15 5 no 0.000 0 0
1 48 LEU QB 40 no 90.0 100.0 0.870 0.870 0.000 13 6 no 0.050 0 0
1 48 LEU QD 126 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 GLU QB 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 SER QB 7 no 90.0 99.7 0.211 0.212 0.001 22 4 no 0.117 0 0
1 52 GLY QA 52 no 100.0 99.6 0.906 0.910 0.004 12 6 no 0.135 0 0
1 53 LYS QG 125 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.050 0 0
1 54 VAL QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 55 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 55 PHE QD 39 no 100.0 100.0 5.845 5.845 0.000 13 4 no 0.036 0 0
1 55 PHE QE 27 no 100.0 100.0 6.969 6.970 0.001 16 5 no 0.061 0 0
1 56 ASP QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 SER QB 99 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.079 0 0
1 59 PHE QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 PHE QD 104 no 65.0 27.8 0.105 0.376 0.271 5 0 yes 1.105 3 6
1 59 PHE QE 152 no 45.0 99.9 0.204 0.204 0.000 2 0 no 0.071 0 0
1 60 ASP QB 98 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.079 0 0
1 61 ARG QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ARG QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 62 ASN QD 103 no 75.0 95.9 0.122 0.127 0.005 5 0 no 0.310 0 0
1 63 VAL QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 65 PHE QB 69 no 80.0 100.0 0.317 0.317 0.000 9 4 no 0.000 0 0
1 65 PHE QD 127 yes 80.0 47.2 2.960 6.267 3.307 4 3 yes 2.954 12 12
1 65 PHE QE 171 no 80.0 0.5 0.003 0.653 0.651 2 1 yes 1.098 1 11
1 66 LYS QB 84 no 75.0 100.0 0.179 0.179 0.000 7 0 no 0.000 0 0
1 66 LYS QD 148 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.121 0 0
1 66 LYS QE 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 PHE QB 32 no 100.0 100.0 1.018 1.018 0.000 15 7 no 0.041 0 0
1 67 PHE QD 36 no 55.0 23.3 1.357 5.811 4.454 14 7 yes 2.706 37 48
1 67 PHE QE 28 no 45.0 2.6 0.297 11.626 11.330 15 4 yes 3.307 41 70
1 69 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.035 0 0
1 69 LEU QD 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 70 GLU QB 35 no 75.0 99.4 0.447 0.450 0.003 14 7 no 0.203 0 0
1 71 GLN QE 124 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.041 0 0
1 73 GLU QB 133 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 73 GLU QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 74 VAL QG 2 no 100.0 60.2 2.140 3.556 1.416 46 16 yes 2.046 10 13
1 75 ILE QG 37 no 95.0 90.1 1.562 1.732 0.171 13 3 yes 2.371 1 4
1 76 LYS QB 11 no 75.0 100.0 0.267 0.267 0.000 21 11 no 0.033 0 0
1 76 LYS QD 86 no 55.0 88.4 0.456 0.516 0.060 7 5 no 0.874 0 1
1 76 LYS QE 132 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.089 0 0
1 76 LYS QG 17 no 100.0 99.8 0.856 0.857 0.001 19 8 no 0.115 0 0
1 77 GLY QA 10 no 100.0 100.0 0.348 0.348 0.000 21 11 no 0.000 0 0
1 78 TRP QB 16 no 100.0 99.7 2.550 2.557 0.007 19 6 no 0.148 0 0
1 79 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.036 0 0
1 80 ILE QG 67 no 55.0 99.6 0.091 0.092 0.000 9 3 no 0.088 0 0
1 81 CYS QB 6 no 100.0 99.9 0.644 0.644 0.001 23 5 no 0.105 0 0
1 82 VAL QG 49 no 100.0 0.0 0.000 0.600 0.600 12 4 no 0.035 0 0
1 83 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 SER QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.023 0 0
1 85 MET QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 MET QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ARG QB 60 no 100.0 0.0 0.000 0.114 0.114 10 2 no 0.155 0 0
1 86 ARG QD 131 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 86 ARG QG 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 34 no 40.0 99.4 0.152 0.152 0.001 14 7 no 0.080 0 0
1 87 LYS QD 130 no 0.0 0.0 0.000 0.000 0.000 4 4 no 0.034 0 0
1 87 LYS QE 129 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.128 0 0
1 87 LYS QG 50 no 40.0 73.3 0.052 0.071 0.019 12 5 no 0.604 0 1
1 88 ASN QB 51 no 100.0 100.0 0.072 0.072 0.000 12 6 yes 1.134 1 1
1 88 ASN QD 43 no 100.0 91.8 0.210 0.229 0.019 13 11 no 0.604 0 1
1 89 GLU QB 23 no 25.0 23.7 0.027 0.113 0.086 17 4 no 0.076 0 0
1 90 LYS QE 145 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.114 0 0
1 90 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 CYS QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QB 14 no 100.0 99.6 1.730 1.737 0.008 19 0 no 0.201 0 0
1 92 LEU QD 65 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 93 VAL QG 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 94 ARG QB 55 no 10.0 100.0 0.000 0.000 0.000 11 2 no 0.000 0 0
1 94 ARG QD 96 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.075 0 0
1 95 ILE QG 33 no 90.0 91.2 0.600 0.658 0.058 14 5 no 0.975 0 1
1 96 GLU QB 9 no 100.0 99.9 2.905 2.907 0.002 21 10 no 0.083 0 0
1 97 SER QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 98 MET QB 64 no 30.0 100.0 0.015 0.015 0.000 10 4 no 0.000 0 0
1 98 MET QG 48 no 100.0 100.0 0.775 0.775 0.000 12 4 no 0.013 0 0
1 99 TYR QB 4 no 100.0 100.0 2.529 2.529 0.000 28 15 no 0.026 0 0
1 99 TYR QD 13 no 100.0 100.0 31.925 31.927 0.002 21 12 no 0.098 0 0
1 99 TYR QE 58 no 100.0 99.7 17.056 17.114 0.058 11 8 yes 1.038 1 1
1 100 GLY QA 30 no 50.0 69.3 0.231 0.333 0.102 15 5 yes 1.220 2 9
1 101 TYR QB 57 no 80.0 100.0 0.732 0.732 0.000 11 4 no 0.042 0 0
1 101 TYR QD 62 yes 75.0 38.1 2.031 5.337 3.306 10 3 yes 2.483 14 17
1 101 TYR QE 73 yes 75.0 50.6 8.309 16.413 8.104 8 0 yes 3.994 24 26
1 104 GLU QG 102 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 107 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 108 GLU QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ILE QG 38 no 100.0 100.0 1.508 1.508 0.000 13 4 no 0.033 0 0
1 111 PRO QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.083 0 0
1 111 PRO QD 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 PRO QG 101 no 60.0 98.1 0.071 0.073 0.001 5 0 no 0.104 0 0
1 113 ASN QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 SER QB 172 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 115 VAL QG 72 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 116 LEU QB 22 no 100.0 99.7 0.716 0.718 0.002 17 4 no 0.124 0 0
1 116 LEU QD 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 117 LEU QB 25 no 35.0 78.3 0.152 0.194 0.042 17 7 no 0.583 0 1
1 117 LEU QD 8 no 100.0 99.5 2.579 2.591 0.012 22 6 no 0.187 0 0
1 118 PHE QB 66 no 55.0 93.5 0.060 0.064 0.004 9 1 no 0.289 0 0
1 118 PHE QD 47 no 100.0 100.0 11.219 11.220 0.001 12 4 no 0.061 0 0
1 118 PHE QE 56 no 100.0 100.0 22.198 22.200 0.002 11 3 no 0.093 0 0
1 119 GLU QB 71 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.110 0 0
1 119 GLU QG 128 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 120 ILE QG 44 no 95.0 100.0 0.164 0.164 0.000 12 2 no 0.000 0 0
1 121 GLU QB 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 GLU QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LEU QB 15 no 100.0 100.0 1.136 1.136 0.000 19 5 no 0.020 0 0
1 122 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.016 0 0
1 123 LEU QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.062 0 0
1 123 LEU QD 53 no 65.0 49.1 0.007 0.014 0.007 11 0 no 0.267 0 0
1 124 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 PHE QB 18 no 70.0 99.5 0.154 0.154 0.001 18 6 no 0.063 0 0
1 125 PHE QD 24 no 100.0 99.9 16.238 16.250 0.012 17 7 no 0.174 0 0
1 125 PHE QE 63 no 100.0 100.0 15.897 15.897 0.001 10 4 no 0.086 0 0
1 126 ARG QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 127 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.088 0 0
1 128 LEU QB 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.021 0 0
1 128 LEU QD 135 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 129 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
stop_
save_
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