NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424891 |
2g9o   |
7069 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g9o
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 30
_Stereo_assign_list.Total_e_low_states 0.758
_Stereo_assign_list.Total_e_high_states 161.090
_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 2 ASP QB 42 no 100.0 99.6 0.336 0.337 0.001 8 2 no 0.074 0 0
1 3 SER QB 32 no 76.7 93.4 0.139 0.149 0.010 10 0 no 0.135 0 0
1 7 PHE QB 5 no 100.0 99.7 3.843 3.856 0.013 27 3 no 0.126 0 0
1 8 ILE QG 66 no 100.0 98.4 0.404 0.411 0.006 4 0 no 0.105 0 0
1 9 ILE QG 10 no 100.0 96.8 0.867 0.896 0.029 20 2 no 0.175 0 0
1 10 ASP QB 22 no 76.7 97.5 1.083 1.111 0.028 14 6 no 0.229 0 0
1 11 GLY QA 70 no 30.0 99.6 0.002 0.002 0.000 4 2 no 0.014 0 0
1 12 MET QB 33 no 46.7 93.8 0.502 0.536 0.033 10 2 no 0.265 0 0
1 12 MET QG 37 no 56.7 97.2 0.413 0.425 0.012 9 3 no 0.229 0 0
1 13 HIS QB 57 no 96.7 99.7 3.525 3.534 0.009 6 1 no 0.171 0 0
1 14 CYS QB 75 no 40.0 99.4 0.457 0.460 0.003 3 0 no 0.094 0 0
1 15 LYS QD 74 no 30.0 97.8 0.074 0.075 0.002 3 0 no 0.117 0 0
1 17 CYS QB 14 no 63.3 94.7 0.535 0.565 0.030 16 7 no 0.246 0 0
1 18 VAL QG 15 no 100.0 100.0 6.261 6.261 0.000 15 0 no 0.029 0 0
1 20 ASN QB 21 no 80.0 72.3 0.051 0.070 0.019 14 6 no 0.152 0 0
1 20 ASN QD 25 no 10.0 73.1 0.008 0.010 0.003 13 7 no 0.086 0 0
1 21 ILE QG 13 no 100.0 99.1 2.887 2.913 0.026 16 5 no 0.198 0 0
1 22 GLU QB 45 no 100.0 97.8 0.381 0.390 0.009 7 0 no 0.149 0 0
1 22 GLU QG 12 no 100.0 99.6 1.442 1.448 0.006 19 3 no 0.124 0 0
1 25 LEU QB 35 no 100.0 99.7 1.081 1.084 0.003 9 2 no 0.151 0 0
1 25 LEU QD 7 no 100.0 99.9 8.424 8.429 0.005 22 5 no 0.079 0 0
1 26 SER QB 69 no 3.3 90.9 0.044 0.048 0.004 4 1 no 0.151 0 0
1 28 LEU QD 29 no 100.0 100.0 0.005 0.005 0.000 11 0 no 0.076 0 0
1 30 TYR QB 77 no 100.0 99.9 4.834 4.839 0.005 2 1 no 0.165 0 0
1 31 VAL QG 4 no 100.0 99.6 7.159 7.189 0.030 31 8 no 0.151 0 0
1 32 SER QB 43 no 100.0 99.7 0.426 0.427 0.001 8 3 no 0.078 0 0
1 33 SER QB 27 no 96.7 91.2 0.018 0.020 0.002 12 4 no 0.246 0 0
1 34 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 VAL QG 65 no 100.0 100.0 0.007 0.007 0.000 4 0 no 0.112 0 0
1 36 VAL QG 11 no 100.0 99.5 2.466 2.478 0.011 20 3 no 0.181 0 0
1 37 SER QB 30 no 96.7 99.3 1.005 1.012 0.007 11 3 no 0.150 0 0
1 38 LEU QB 41 no 96.7 99.7 1.487 1.491 0.005 8 2 no 0.129 0 0
1 38 LEU QD 26 no 90.0 99.8 3.383 3.388 0.006 12 2 no 0.122 0 0
1 39 GLU QB 51 no 40.0 94.9 0.179 0.188 0.010 7 2 no 0.220 0 0
1 39 GLU QG 64 no 80.0 16.2 0.001 0.009 0.008 4 0 no 0.189 0 0
1 40 ASN QB 31 no 100.0 99.8 0.734 0.735 0.001 11 4 no 0.108 0 0
1 40 ASN QD 34 no 63.3 84.0 0.072 0.086 0.014 10 4 no 0.170 0 0
1 41 ARG QB 36 no 63.3 96.3 0.349 0.362 0.013 9 3 no 0.219 0 0
1 41 ARG QD 52 no 76.7 88.5 0.135 0.153 0.018 7 3 no 0.219 0 0
1 41 ARG QG 72 no 70.0 99.9 0.035 0.035 0.000 3 0 no 0.035 0 0
1 42 SER QB 40 no 100.0 99.5 1.046 1.051 0.005 8 1 no 0.110 0 0
1 44 ILE QG 28 no 100.0 99.8 0.982 0.984 0.002 11 0 no 0.056 0 0
1 45 VAL QG 6 no 100.0 100.0 35.040 35.040 0.000 26 7 no 0.028 0 0
1 46 VAL QG 9 no 100.0 100.0 14.985 14.990 0.006 21 7 no 0.105 0 0
1 47 TYR QB 8 no 100.0 99.9 3.048 3.050 0.002 22 11 no 0.062 0 0
1 48 ASN QB 50 no 96.7 99.9 1.935 1.937 0.002 7 1 no 0.151 0 0
1 48 ASN QD 71 no 100.0 98.5 0.201 0.204 0.003 3 0 no 0.301 0 0
1 50 SER QB 76 no 53.3 84.3 0.007 0.009 0.001 2 0 no 0.165 0 0
1 54 PRO QB 49 no 100.0 99.9 0.166 0.167 0.000 7 1 no 0.053 0 0
1 54 PRO QD 55 no 100.0 99.7 0.387 0.388 0.001 6 0 no 0.122 0 0
1 54 PRO QG 63 no 70.0 100.0 0.019 0.019 0.000 4 0 no 0.012 0 0
1 55 GLU QB 61 no 86.7 90.8 0.983 1.083 0.100 5 0 no 0.829 0 5
1 55 GLU QG 80 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.012 0 0
1 56 SER QB 39 no 100.0 99.0 1.022 1.033 0.011 8 1 no 0.155 0 0
1 57 LEU QB 19 no 93.3 99.7 0.224 0.225 0.001 14 3 no 0.053 0 0
1 57 LEU QD 1 no 100.0 99.8 13.898 13.929 0.030 42 14 no 0.163 0 0
1 58 ARG QB 38 no 6.7 13.6 0.002 0.016 0.014 8 1 no 0.171 0 0
1 58 ARG QG 60 no 86.7 85.0 0.172 0.202 0.030 5 0 no 0.217 0 0
1 59 LYS QB 59 no 100.0 85.4 0.005 0.005 0.001 5 0 no 0.145 0 0
1 59 LYS QD 56 no 20.0 90.2 0.063 0.070 0.007 6 1 no 0.154 0 0
1 61 ILE QG 16 no 96.7 92.8 0.095 0.103 0.007 15 4 no 0.102 0 0
1 62 GLU QB 48 no 100.0 99.4 1.546 1.556 0.009 7 1 no 0.107 0 0
1 62 GLU QG 18 no 100.0 100.0 0.898 0.898 0.000 14 2 no 0.000 0 0
1 64 VAL QG 3 no 100.0 99.8 5.136 5.146 0.011 32 9 no 0.125 0 0
1 65 SER QB 20 no 100.0 97.7 0.941 0.963 0.023 14 6 no 0.278 0 0
1 66 PRO QD 47 no 96.7 90.7 0.019 0.021 0.002 7 1 no 0.149 0 0
1 66 PRO QG 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 67 GLY QA 78 no 100.0 99.3 0.002 0.002 0.000 1 0 no 0.136 0 0
1 68 LEU QB 53 no 63.3 99.6 0.158 0.159 0.001 7 4 no 0.102 0 0
1 68 LEU QD 24 no 6.7 91.3 0.057 0.062 0.005 13 4 no 0.134 0 0
1 69 TYR QB 23 no 100.0 99.9 3.303 3.307 0.004 13 4 no 0.107 0 0
1 70 ARG QB 17 no 80.0 88.5 0.167 0.188 0.022 15 6 no 0.282 0 0
1 70 ARG QD 62 no 66.7 95.7 0.407 0.426 0.018 5 2 no 0.282 0 0
1 70 ARG QG 46 no 43.3 83.2 0.220 0.264 0.044 7 1 no 0.413 0 0
1 71 VAL QG 2 no 100.0 100.0 18.083 18.083 0.001 32 7 no 0.079 0 0
1 72 SER QB 54 no 16.7 54.2 0.011 0.020 0.009 6 0 no 0.145 0 0
1 73 ILE QG 44 no 3.3 76.6 0.003 0.004 0.001 7 0 no 0.158 0 0
1 75 SER QB 58 no 50.0 78.6 0.013 0.016 0.003 5 0 no 0.123 0 0
1 76 GLU QB 68 no 90.0 78.9 0.002 0.003 0.001 4 1 no 0.144 0 0
1 76 GLU QG 67 no 16.7 95.5 0.034 0.036 0.002 4 1 no 0.163 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 4:37:35 AM GMT (wattos1)