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 |
|
|
427987 |
2hwt   |
7112 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2hwt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_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 31
_Stereo_assign_list.Total_e_low_states 0.299
_Stereo_assign_list.Total_e_high_states 52.546
_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 GLN QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 3 GLN QE 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 3 GLN QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 VAL QG 44 no 0.0 0.0 0.000 0.003 0.003 5 0 no 0.068 0 0
1 5 ILE QG 43 no 100.0 99.4 1.705 1.716 0.011 5 0 no 0.143 0 0
1 6 CYS QB 81 no 71.0 97.1 0.322 0.332 0.010 2 0 no 0.223 0 0
1 7 TRP QB 42 no 100.0 100.0 0.490 0.490 0.000 5 0 no 0.000 0 0
1 8 CYS QB 41 no 90.3 99.5 0.784 0.788 0.004 5 0 no 0.143 0 0
1 9 PHE QB 17 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.012 0 0
1 11 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 LEU QD 11 no 100.0 100.0 5.460 5.460 0.000 13 2 no 0.046 0 0
1 13 ASN QB 84 no 45.2 99.9 0.019 0.019 0.000 2 1 no 0.026 0 0
1 13 ASN QD 91 no 19.4 100.0 0.007 0.007 0.000 1 1 no 0.000 0 0
1 14 PRO QB 33 no 100.0 100.0 0.511 0.511 0.000 6 0 no 0.035 0 0
1 14 PRO QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 PRO QG 18 no 48.4 71.1 0.006 0.008 0.002 9 0 no 0.080 0 0
1 15 LEU QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 SER QB 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 17 PRO QB 40 no 96.8 88.1 0.015 0.017 0.002 5 0 no 0.085 0 0
1 17 PRO QD 26 no 100.0 63.2 0.013 0.020 0.007 8 4 no 0.091 0 0
1 17 PRO QG 69 no 100.0 99.4 0.615 0.618 0.004 3 0 no 0.108 0 0
1 18 LEU QD 1 no 100.0 100.0 2.178 2.178 0.000 31 6 no 0.029 0 0
1 20 LEU QB 30 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.022 0 0
1 20 LEU QD 5 no 100.0 100.0 1.212 1.212 0.000 21 5 no 0.026 0 0
1 21 HIS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 SER QB 39 no 80.6 99.8 0.311 0.312 0.001 5 0 no 0.084 0 0
1 24 MET QG 68 no 3.2 100.0 0.006 0.006 0.000 3 0 no 0.000 0 0
1 25 LYS QB 29 no 96.8 99.8 1.069 1.070 0.002 7 0 no 0.074 0 0
1 26 TYR QB 38 no 100.0 99.4 0.314 0.315 0.002 5 0 no 0.110 0 0
1 27 LEU QB 10 no 16.1 97.8 0.004 0.004 0.000 13 0 no 0.054 0 0
1 27 LEU QD 2 no 100.0 100.0 9.568 9.571 0.004 23 3 no 0.190 0 0
1 28 VAL QG 4 no 96.8 99.4 0.584 0.588 0.003 21 2 no 0.138 0 0
1 29 TYR QB 22 no 100.0 56.6 0.003 0.005 0.002 8 0 no 0.149 0 0
1 30 GLN QB 67 no 58.1 95.0 0.309 0.325 0.016 3 0 no 0.192 0 0
1 32 GLU QB 57 no 38.7 37.8 0.001 0.002 0.001 4 0 no 0.105 0 0
1 33 GLN QB 31 no 100.0 100.0 0.915 0.915 0.000 7 4 no 0.036 0 0
1 33 GLN QE 35 no 12.9 48.2 0.001 0.003 0.002 6 2 no 0.084 0 0
1 34 GLY QA 79 no 100.0 0.0 0.000 0.022 0.022 2 0 no 0.316 0 0
1 35 GLU QB 56 no 100.0 96.1 0.527 0.549 0.022 4 0 no 0.385 0 0
1 37 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 ASN QB 55 no 100.0 96.9 0.142 0.147 0.005 4 0 no 0.199 0 0
1 38 ASN QD 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.048 0 0
1 39 ILE QG 66 no 100.0 99.8 1.893 1.897 0.004 3 0 no 0.162 0 0
1 40 HIS QB 21 no 100.0 100.0 0.007 0.007 0.000 8 0 no 0.139 0 0
1 41 PHE QB 14 no 100.0 100.0 0.821 0.821 0.000 11 0 no 0.063 0 0
1 42 GLN QB 70 no 93.5 81.8 0.032 0.039 0.007 3 1 no 0.327 0 0
1 42 GLN QE 83 no 19.4 98.2 0.034 0.035 0.001 2 1 no 0.097 0 0
1 42 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 47 MET QB 54 no 100.0 99.8 2.016 2.021 0.004 4 0 no 0.093 0 0
1 48 LYS QB 37 no 100.0 99.5 2.622 2.636 0.014 5 0 no 0.162 0 0
1 49 LYS QB 53 no 100.0 100.0 0.154 0.154 0.000 4 0 no 0.000 0 0
1 50 ARG QB 76 no 3.2 43.6 0.004 0.009 0.005 2 0 no 0.393 0 0
1 52 SER QB 28 no 100.0 98.8 0.175 0.177 0.002 7 0 no 0.112 0 0
1 53 LEU QB 13 no 100.0 99.7 2.759 2.768 0.009 12 0 no 0.153 0 0
1 53 LEU QD 3 no 100.0 100.0 1.602 1.602 0.000 22 6 no 0.022 0 0
1 55 GLY QA 27 no 100.0 100.0 0.082 0.082 0.000 7 0 no 0.010 0 0
1 56 MET QB 7 no 100.0 100.0 2.071 2.072 0.001 15 0 no 0.060 0 0
1 56 MET QG 6 no 100.0 97.6 0.405 0.415 0.010 20 0 no 0.143 0 0
1 57 LYS QB 65 no 32.3 95.2 0.098 0.102 0.005 3 0 no 0.106 0 0
1 57 LYS QE 45 no 100.0 100.0 0.000 0.000 0.000 5 4 no 0.022 0 0
1 59 LEU QB 20 no 100.0 98.6 0.751 0.761 0.011 8 0 no 0.107 0 0
1 59 LEU QD 8 no 100.0 99.7 1.879 1.885 0.006 14 1 no 0.116 0 0
1 60 ILE QG 36 no 80.6 100.0 0.315 0.315 0.000 5 0 no 0.012 0 0
1 61 PRO QB 88 no 100.0 100.0 0.007 0.007 0.000 1 0 no 0.172 0 0
1 61 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 GLY QA 86 no 80.6 88.1 0.006 0.007 0.001 1 0 no 0.113 0 0
1 64 HIS QB 52 no 100.0 100.0 0.003 0.003 0.000 4 0 no 0.130 0 0
1 65 PHE QB 24 no 100.0 77.4 0.001 0.001 0.000 8 2 no 0.032 0 0
1 66 GLU QB 51 no 100.0 98.0 0.166 0.169 0.003 4 0 no 0.083 0 0
1 67 LYS QB 50 no 93.5 27.9 0.004 0.013 0.010 4 0 no 0.344 0 0
1 69 ARG QB 64 no 45.2 99.0 0.003 0.003 0.000 3 0 no 0.029 0 0
1 70 GLY QA 75 no 100.0 0.0 0.000 0.024 0.024 2 0 no 0.269 0 0
1 73 GLY QA 74 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.253 0 0
1 78 TYR QB 49 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.263 0 0
1 80 MET QG 73 no 0.0 0.0 0.000 0.001 0.001 2 0 no 0.153 0 0
1 82 GLU QB 48 no 87.1 100.0 0.153 0.153 0.000 4 0 no 0.021 0 0
1 83 ASP QB 63 no 6.5 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 85 ARG QB 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.113 0 0
1 85 ARG QD 62 no 61.3 98.3 0.043 0.044 0.001 3 0 no 0.069 0 0
1 86 LEU QB 19 no 100.0 99.1 1.551 1.565 0.014 8 0 no 0.196 0 0
1 86 LEU QD 9 no 100.0 99.9 4.788 4.791 0.003 14 6 no 0.161 0 0
1 87 GLU QB 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.002 0 0
1 87 GLU QG 61 no 38.7 100.0 0.067 0.067 0.000 3 0 no 0.000 0 0
1 88 GLY QA 46 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.032 0 0
1 89 PRO QB 72 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.271 0 0
1 90 TRP QB 16 no 100.0 100.0 0.001 0.001 0.000 10 0 no 0.045 0 0
1 91 GLU QB 23 no 93.5 100.0 0.346 0.346 0.000 8 2 no 0.069 0 0
1 92 TYR QB 25 no 100.0 99.3 0.183 0.184 0.001 8 4 no 0.075 0 0
1 93 GLY QA 15 no 16.1 94.5 0.118 0.124 0.007 11 1 no 0.126 0 0
1 94 GLU QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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