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 |
|
|
597755 |
2n8q   |
18567 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n8q
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_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 22
_Stereo_assign_list.Total_e_low_states 0.349
_Stereo_assign_list.Total_e_high_states 113.774
_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 24 MET QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 GLU QG 100 no 13.6 100.0 0.058 0.058 0.000 1 0 no 0.000 0 0
1 34 GLY QA 14 no 100.0 98.4 0.824 0.837 0.014 8 3 no 0.276 0 0
1 37 LYS QB 102 no 100.0 100.0 1.838 1.838 0.000 1 1 no 0.000 0 0
1 37 LYS QG 77 no 100.0 100.0 0.079 0.079 0.000 3 2 no 0.012 0 0
1 38 SER QB 76 no 68.2 99.1 0.081 0.081 0.001 3 2 no 0.114 0 0
1 39 LYS QB 27 no 100.0 99.4 1.153 1.160 0.007 6 1 no 0.143 0 0
1 39 LYS QD 85 no 86.4 98.0 0.853 0.871 0.018 2 0 no 0.522 0 1
1 39 LYS QG 63 no 68.2 98.7 0.149 0.151 0.002 4 1 no 0.131 0 0
1 40 VAL QG 12 no 100.0 99.9 1.337 1.339 0.002 8 2 no 0.162 0 0
1 41 GLU QB 52 no 36.4 98.8 0.110 0.111 0.001 4 0 no 0.065 0 0
1 41 GLU QG 51 no 59.1 99.2 0.216 0.218 0.002 4 0 no 0.090 0 0
1 44 LEU QB 70 no 90.9 99.8 0.635 0.636 0.001 3 0 no 0.112 0 0
1 44 LEU QD 40 no 27.3 96.4 0.051 0.052 0.002 5 1 no 0.162 0 0
1 45 SER QB 99 no 68.2 99.9 0.449 0.449 0.000 1 0 no 0.073 0 0
1 48 HIS QB 4 no 100.0 100.0 3.306 3.307 0.000 9 0 no 0.037 0 0
1 49 PHE QB 6 no 81.8 98.3 0.839 0.854 0.015 9 2 no 0.241 0 0
1 49 PHE QD 98 no 4.5 35.4 0.000 0.001 0.001 1 0 no 0.117 0 0
1 50 LYS QB 62 no 72.7 100.0 0.509 0.509 0.000 4 1 no 0.000 0 0
1 50 LYS QD 28 no 81.8 98.9 0.188 0.190 0.002 6 2 no 0.117 0 0
1 50 LYS QG 61 no 86.4 99.5 1.522 1.530 0.008 4 1 no 0.326 0 0
1 51 LEU QB 75 no 100.0 99.8 0.997 0.999 0.002 3 1 no 0.125 0 0
1 51 LEU QD 2 no 100.0 99.9 11.375 11.382 0.007 15 2 no 0.215 0 0
1 53 ASN QB 26 no 90.9 99.7 2.944 2.954 0.010 6 1 no 0.275 0 0
1 54 ASP QB 25 no 4.5 56.8 0.004 0.006 0.003 6 1 no 0.128 0 0
1 55 SER QB 42 no 100.0 98.7 0.252 0.256 0.003 5 2 no 0.122 0 0
1 56 HIS QB 50 no 50.0 99.9 0.386 0.386 0.000 4 0 no 0.064 0 0
1 57 LYS QB 69 no 27.3 59.2 0.011 0.019 0.008 3 0 no 0.415 0 0
1 57 LYS QD 97 no 40.9 100.0 0.129 0.129 0.000 1 0 no 0.000 0 0
1 57 LYS QG 49 no 77.3 100.0 0.703 0.703 0.000 4 0 no 0.043 0 0
1 58 HIS QB 68 no 68.2 100.0 0.253 0.253 0.000 3 0 no 0.000 0 0
1 60 GLY QA 39 no 54.5 99.2 0.088 0.089 0.001 5 1 no 0.118 0 0
1 61 HIS QB 74 no 54.5 99.8 0.456 0.457 0.001 3 1 no 0.118 0 0
1 62 TYR QB 67 no 86.4 99.8 0.273 0.273 0.001 3 0 no 0.108 0 0
1 64 ARG QB 60 no 95.5 100.0 0.663 0.663 0.000 4 1 no 0.035 0 0
1 64 ARG QD 96 no 77.3 100.0 0.322 0.322 0.000 1 0 no 0.003 0 0
1 64 ARG QG 95 no 31.8 100.0 0.082 0.082 0.000 1 0 no 0.004 0 0
1 65 ASP QB 59 no 63.6 100.0 0.849 0.849 0.000 4 1 no 0.009 0 0
1 66 GLY QA 38 no 72.7 99.8 0.142 0.143 0.000 5 1 no 0.064 0 0
1 67 SER QB 24 no 95.5 100.0 1.734 1.734 0.000 6 1 no 0.012 0 0
1 70 SER QB 48 no 100.0 100.0 1.440 1.440 0.000 4 0 no 0.008 0 0
1 71 ASP QB 10 no 100.0 100.0 0.773 0.773 0.000 8 1 no 0.019 0 0
1 73 GLY QA 21 no 81.8 100.0 0.173 0.173 0.000 6 0 no 0.042 0 0
1 74 GLU QB 23 no 100.0 100.0 2.068 2.069 0.001 6 1 no 0.112 0 0
1 74 GLU QG 94 no 90.9 100.0 1.908 1.909 0.001 1 0 no 0.082 0 0
1 76 HIS QB 18 no 13.6 95.9 0.081 0.084 0.003 7 2 no 0.138 0 0
1 77 PHE QB 11 no 77.3 99.5 0.747 0.750 0.003 8 2 no 0.184 0 0
1 78 ARG QB 5 no 100.0 99.6 1.636 1.642 0.007 9 2 no 0.167 0 0
1 78 ARG QD 93 no 18.2 100.0 0.092 0.092 0.000 1 0 no 0.026 0 0
1 78 ARG QG 20 no 95.5 99.9 3.108 3.112 0.004 6 0 no 0.197 0 0
1 79 LEU QB 15 no 100.0 99.9 1.155 1.156 0.001 7 0 no 0.068 0 0
1 79 LEU QD 7 no 100.0 99.7 1.706 1.710 0.005 9 3 no 0.166 0 0
1 80 GLU QB 8 no 77.3 99.6 1.421 1.427 0.006 9 6 no 0.249 0 0
1 80 GLU QG 43 no 100.0 99.9 1.370 1.372 0.002 5 4 no 0.143 0 0
1 81 VAL QG 1 no 100.0 99.8 3.418 3.425 0.007 15 1 no 0.153 0 0
1 83 SER QB 3 no 95.5 99.8 2.189 2.193 0.004 12 2 no 0.162 0 0
1 84 ASP QB 34 no 36.4 100.0 0.095 0.095 0.000 5 0 no 0.026 0 0
1 86 PHE QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 LYS QB 58 no 100.0 99.9 0.449 0.450 0.001 4 1 no 0.103 0 0
1 87 LYS QD 84 no 90.9 99.4 0.962 0.968 0.006 2 0 no 0.129 0 0
1 87 LYS QG 90 no 40.9 99.6 0.041 0.042 0.000 2 2 no 0.053 0 0
1 88 GLY QA 73 no 86.4 100.0 0.164 0.164 0.000 3 1 no 0.000 0 0
1 89 LEU QB 83 no 4.5 98.5 0.001 0.001 0.000 2 0 no 0.020 0 0
1 89 LEU QD 33 no 90.9 100.0 1.218 1.218 0.000 5 0 no 0.022 0 0
1 91 LEU QB 89 no 68.2 100.0 0.385 0.385 0.000 2 1 no 0.053 0 0
1 91 LEU QD 57 no 100.0 100.0 1.096 1.096 0.001 4 1 no 0.074 0 0
1 92 VAL QG 19 no 100.0 99.6 0.388 0.390 0.002 6 0 no 0.175 0 0
1 93 LYS QB 88 no 63.6 100.0 0.027 0.027 0.000 2 1 no 0.000 0 0
1 93 LYS QD 56 no 31.8 98.3 0.043 0.044 0.001 4 1 no 0.074 0 0
1 93 LYS QG 72 no 100.0 99.9 3.473 3.475 0.003 3 1 no 0.124 0 0
1 94 ARG QB 32 no 72.7 99.9 0.191 0.191 0.000 5 0 no 0.032 0 0
1 94 ARG QD 87 no 45.5 99.8 0.580 0.581 0.001 2 1 no 0.094 0 0
1 94 ARG QG 46 no 27.3 98.9 0.146 0.147 0.002 4 0 no 0.146 0 0
1 95 HIS QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLN QB 45 no 100.0 100.0 0.405 0.405 0.000 4 0 no 0.000 0 0
1 96 GLN QG 17 no 100.0 99.7 2.440 2.447 0.007 7 2 no 0.179 0 0
1 97 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 LEU QD 37 no 100.0 100.0 8.404 8.405 0.001 5 1 no 0.079 0 0
1 98 ILE QG 80 no 100.0 99.6 0.782 0.786 0.003 2 0 no 0.134 0 0
1 99 TYR QB 71 no 77.3 99.7 1.279 1.283 0.004 3 1 no 0.179 0 0
1 100 GLY QA 36 no 100.0 100.0 0.002 0.002 0.000 5 1 no 0.131 0 0
1 101 LEU QB 92 no 36.4 98.1 0.129 0.131 0.003 1 0 no 0.153 0 0
1 101 LEU QD 41 no 72.7 100.0 1.459 1.460 0.000 5 2 no 0.075 0 0
1 103 SER QB 44 no 40.9 100.0 0.633 0.633 0.000 4 0 no 0.035 0 0
1 104 ASP QB 65 no 100.0 99.4 2.927 2.946 0.019 4 2 no 0.276 0 0
1 105 GLU QB 35 no 22.7 94.3 0.063 0.067 0.004 5 1 no 0.182 0 0
1 105 GLU QG 31 no 86.4 98.4 1.926 1.958 0.032 6 3 no 0.384 0 0
1 106 PHE QB 86 no 22.7 96.2 0.269 0.279 0.011 2 1 no 0.324 0 0
1 107 LYS QB 22 no 100.0 99.9 4.326 4.330 0.004 6 1 no 0.147 0 0
1 107 LYS QD 79 no 45.5 99.9 1.059 1.060 0.001 2 0 no 0.074 0 0
1 107 LYS QG 55 no 100.0 99.8 2.614 2.619 0.005 4 1 no 0.157 0 0
1 109 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 LEU QB 54 no 40.9 99.8 0.498 0.499 0.001 4 1 no 0.112 0 0
1 110 LEU QD 13 no 90.9 99.1 8.066 8.139 0.072 8 3 no 0.384 0 0
1 111 HIS QB 9 no 95.5 100.0 0.254 0.254 0.000 8 0 no 0.000 0 0
1 113 LEU QB 66 no 86.4 100.0 0.101 0.101 0.000 3 0 no 0.021 0 0
1 113 LEU QD 64 no 4.5 100.0 0.020 0.020 0.000 4 2 no 0.000 0 0
1 115 MET QB 30 no 81.8 99.2 0.483 0.487 0.004 6 3 no 0.249 0 0
1 115 MET QG 29 no 90.9 99.9 4.133 4.135 0.002 6 3 no 0.143 0 0
1 118 LYS QB 16 no 100.0 99.9 2.740 2.743 0.003 7 1 no 0.118 0 0
1 118 LYS QG 53 no 18.2 74.3 0.008 0.010 0.003 4 1 no 0.234 0 0
1 122 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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