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 |
|
|
651152 |
6pqt   |
30633 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6pqt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 119
_Stereo_assign_list.Swap_count 14
_Stereo_assign_list.Swap_percentage 11.8
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 6.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.038
_Stereo_assign_list.Total_e_high_states 24.237
_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 HIS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 MET QG 119 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 MET QB 65 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 5 MET QG 45 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 8 ARG QB 17 yes 100.0 100.0 1.593 1.593 0.000 11 6 no 0.000 0 0
1 8 ARG QG 90 no 85.0 1.4 0.000 0.014 0.014 2 1 no 0.331 0 0
1 9 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 9 ARG QD 104 no 65.0 40.8 0.293 0.718 0.425 1 0 yes 1.561 6 12
1 10 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 10 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 12 LEU QB 5 yes 85.0 85.9 0.137 0.159 0.022 14 10 no 0.331 0 0
1 12 LEU QD 32 no 20.0 89.0 0.158 0.177 0.020 9 8 no 0.585 0 1
1 13 LEU QB 24 yes 100.0 99.6 0.267 0.268 0.001 10 6 no 0.145 0 0
1 13 LEU QD 19 yes 95.0 99.3 4.976 5.008 0.033 11 7 no 0.430 0 0
1 15 LYS QB 62 no 75.0 98.9 0.743 0.751 0.009 5 2 no 0.295 0 0
1 15 LYS QD 78 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 15 LYS QG 31 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 16 LYS QB 57 no 55.0 60.8 0.740 1.217 0.477 6 2 yes 1.693 12 15
1 16 LYS QE 116 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 LYS QG 18 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.000 0 0
1 18 ARG QB 89 no 95.0 100.0 0.021 0.021 0.000 2 1 no 0.000 0 0
1 18 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 18 ARG QG 10 no 100.0 0.0 0.000 0.000 0.000 12 7 no 0.000 0 0
1 19 LEU QB 23 yes 95.0 98.5 0.679 0.689 0.011 10 6 no 0.458 0 0
1 19 LEU QD 8 no 95.0 91.1 1.863 2.046 0.183 13 10 yes 1.248 1 2
1 21 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 GLU QG 52 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.046 0 0
1 22 ILE QG 6 no 100.0 100.0 0.501 0.501 0.000 13 3 no 0.000 0 0
1 23 LYS QD 115 no 100.0 6.3 0.000 0.002 0.002 1 1 no 0.000 0 0
1 23 LYS QE 114 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 23 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 24 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 25 GLN QB 88 no 65.0 43.8 0.098 0.223 0.126 2 1 no 0.617 0 7
1 25 GLN QG 42 no 25.0 100.0 0.001 0.001 0.000 7 1 no 0.000 0 0
1 26 ARG QB 113 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 26 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 27 GLU QB 29 no 35.0 100.0 0.051 0.051 0.000 9 4 no 0.000 0 0
1 27 GLU QG 54 no 70.0 69.7 0.146 0.210 0.064 6 1 yes 0.589 0 13
1 28 LEU QB 1 yes 100.0 96.2 0.612 0.636 0.024 17 11 no 0.564 0 1
1 28 LEU QD 15 yes 80.0 94.0 0.291 0.309 0.019 12 10 no 0.585 0 1
1 29 ARG QB 69 yes 100.0 100.0 0.109 0.109 0.000 5 4 no 0.000 0 0
1 29 ARG QG 97 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 GLN QB 83 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 31 GLN QE 96 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 GLN QG 21 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.000 0 0
1 32 GLN QB 53 yes 85.0 95.7 3.049 3.186 0.137 6 1 yes 1.098 1 3
1 32 GLN QE 95 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 GLN QG 12 no 35.0 25.8 0.015 0.057 0.042 12 8 no 0.531 0 2
1 36 ARG QB 43 no 65.0 65.4 0.150 0.229 0.079 7 3 no 0.789 0 2
1 36 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 SER QB 112 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 ILE QG 50 no 10.0 100.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 40 PRO QB 76 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 40 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 40 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 41 SER QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLU QB 36 no 100.0 100.0 0.000 0.000 0.000 8 3 no 0.017 0 0
1 43 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 43 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 44 VAL QG 34 no 85.0 82.3 1.122 1.363 0.241 8 1 yes 1.325 3 3
1 45 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 PRO QB 40 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 46 PRO QD 11 yes 90.0 100.0 0.300 0.301 0.000 12 8 no 0.028 0 0
1 46 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 48 PRO QD 46 no 95.0 48.6 0.000 0.000 0.000 7 5 no 0.047 0 0
1 48 PRO QG 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 50 ARG QB 26 no 40.0 65.3 0.083 0.127 0.044 10 7 no 0.724 0 2
1 50 ARG QD 82 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 52 ASN QB 56 no 95.0 77.8 0.000 0.000 0.000 6 2 no 0.008 0 0
1 52 ASN QD 109 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.008 0 0
1 53 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 54 ARG QB 2 no 45.0 100.0 0.046 0.046 0.000 17 15 no 0.000 0 0
1 54 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 54 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 55 ARG QB 9 no 20.0 83.3 0.010 0.012 0.002 13 12 no 0.146 0 0
1 55 ARG QD 108 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 55 ARG QG 80 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 56 GLU QB 28 yes 85.0 53.7 0.178 0.333 0.154 9 4 yes 1.065 1 6
1 56 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 57 ILE QG 20 yes 100.0 100.0 0.271 0.271 0.000 11 8 no 0.000 0 0
1 58 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 58 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 59 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 LEU QB 16 yes 100.0 98.2 0.195 0.198 0.004 11 5 no 0.153 0 0
1 60 LEU QD 3 no 65.0 84.2 0.178 0.211 0.033 16 12 no 0.482 0 0
1 61 ILE QG 14 no 100.0 99.8 0.376 0.377 0.001 12 10 no 0.032 0 0
1 62 ASP QB 59 no 45.0 75.6 0.067 0.089 0.022 5 0 no 0.267 0 0
1 64 ILE QG 30 no 90.0 80.7 0.385 0.477 0.092 9 7 no 0.990 0 2
1 65 LEU QB 7 no 85.0 3.1 0.011 0.359 0.347 13 6 no 0.968 0 6
1 65 LEU QD 4 no 60.0 78.1 1.026 1.315 0.288 15 13 yes 1.325 2 7
1 66 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 8 5 no 0.000 0 0
1 67 SER QB 67 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 68 SER QB 72 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 72 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 74 PRO QB 51 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 74 PRO QD 27 no 100.0 93.1 0.011 0.012 0.001 10 8 no 0.480 0 0
1 74 PRO QG 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 ARG QB 13 no 100.0 100.0 0.011 0.011 0.000 12 10 no 0.274 0 0
1 75 ARG QD 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 75 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 76 ARG QB 49 no 100.0 100.0 0.002 0.002 0.000 7 6 no 0.215 0 0
1 76 ARG QD 79 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 79 ARG QB 48 no 100.0 100.0 0.000 0.000 0.000 7 6 no 0.020 0 0
1 79 ARG QD 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 80 PRO QB 47 no 100.0 0.0 0.000 0.000 0.000 7 6 no 0.000 0 0
1 80 PRO QD 61 no 80.0 85.9 0.026 0.030 0.004 5 2 no 0.546 0 1
1 81 ASN QB 60 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 81 ASN QD 91 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 83 VAL QG 35 no 90.0 8.2 0.001 0.011 0.010 8 2 no 0.278 0 0
1 84 ILE QG 39 no 100.0 100.0 0.001 0.001 0.000 8 6 no 0.130 0 0
1 85 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 87 GLY QA 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLU QB 25 no 95.0 100.0 0.060 0.060 0.000 10 7 no 0.579 0 3
1 89 LEU QB 85 yes 95.0 94.4 0.235 0.249 0.014 2 0 no 0.489 0 0
1 89 LEU QD 66 no 40.0 54.3 0.112 0.206 0.094 5 4 no 0.801 0 3
1 92 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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