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 |
|
|
588435 |
2mtc   |
25156 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mtc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 89
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.632
_Stereo_assign_list.Total_e_high_states 2.935
_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 LEU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 LEU QD 52 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.175 0 0
1 3 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 11 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 ARG QB 18 no 40.0 5.9 0.001 0.022 0.021 8 0 no 0.231 0 0
1 12 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ASP QB 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 LYS QG 78 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 27 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 ASN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 VAL QG 2 no 0.0 0.0 0.000 0.012 0.012 16 4 no 0.264 0 0
1 34 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASP QB 49 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.118 0 0
1 47 VAL QG 25 no 0.0 0.0 0.000 0.013 0.013 6 0 no 0.209 0 0
1 48 SER QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 74 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.289 0 0
1 52 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 54 LEU QD 48 no 100.0 0.0 0.000 0.135 0.135 4 0 no 0.478 0 0
1 55 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 55 GLU QG 13 no 100.0 0.0 0.000 0.016 0.016 10 8 no 0.243 0 0
1 58 VAL QG 11 no 100.0 0.0 0.000 0.011 0.011 10 0 no 0.234 0 0
1 59 ARG QD 6 no 100.0 0.0 0.000 0.009 0.009 12 4 no 0.139 0 0
1 59 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 VAL QG 17 no 100.0 0.0 0.000 0.047 0.047 8 0 no 0.412 0 0
1 65 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 67 PHE QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 VAL QG 12 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.203 0 0
1 72 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 73 GLY QA 45 no 100.0 100.0 0.009 0.009 0.000 4 0 no 0.182 0 0
1 78 LEU QD 89 no 80.0 100.0 0.151 0.151 0.000 1 0 no 0.000 0 0
1 80 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLY QA 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 GLY QA 34 no 100.0 100.0 0.012 0.012 0.000 5 0 no 0.199 0 0
1 86 GLU QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 TYR QB 15 no 80.0 13.7 0.021 0.156 0.134 8 0 no 0.464 0 0
1 92 ASN QB 8 no 100.0 99.4 0.889 0.895 0.005 11 1 no 0.090 0 0
1 95 LEU QB 9 no 100.0 100.0 0.037 0.037 0.000 11 3 no 0.292 0 0
1 95 LEU QD 54 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 96 GLU QB 29 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.077 0 0
1 96 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 VAL QG 7 no 100.0 0.0 0.000 0.036 0.036 12 6 no 0.290 0 0
1 100 PRO QB 5 no 40.0 86.6 0.147 0.170 0.023 13 4 no 0.290 0 0
1 100 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 LEU QB 58 no 100.0 100.0 0.002 0.002 0.000 3 2 no 0.110 0 0
1 101 LEU QD 53 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 102 GLU QB 88 no 100.0 100.0 0.462 0.462 0.000 1 0 no 0.000 0 0
1 102 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLU QG 27 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.109 0 0
1 104 LEU QB 33 no 100.0 99.0 0.056 0.057 0.001 5 0 no 0.436 0 0
1 104 LEU QD 10 no 100.0 0.0 0.000 0.019 0.019 10 0 no 0.250 0 0
1 106 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 LEU QD 39 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.128 0 0
1 113 VAL QG 23 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.099 0 0
1 115 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 118 GLU QG 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 HIS QB 4 yes 100.0 100.0 0.132 0.132 0.000 14 6 no 0.000 0 0
1 121 PRO QB 22 no 100.0 99.9 0.047 0.047 0.000 7 0 no 0.318 0 0
1 121 PRO QD 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 121 PRO QG 3 no 100.0 99.6 0.091 0.091 0.000 14 4 no 0.353 0 0
1 126 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 127 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 129 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 129 LEU QD 14 no 10.0 97.6 0.102 0.105 0.003 9 4 no 0.155 0 0
1 130 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 130 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 133 LYS QB 32 no 100.0 70.7 0.040 0.057 0.017 5 0 no 0.485 0 0
1 133 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 MET QB 55 no 100.0 0.0 0.000 0.005 0.005 4 4 no 0.203 0 0
1 139 LEU QD 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 142 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 143 HIS QB 31 no 100.0 46.6 0.072 0.154 0.082 5 0 no 0.494 0 0
1 147 TYR QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 150 LEU QB 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 150 LEU QD 1 no 100.0 0.0 0.000 0.013 0.013 22 12 no 0.243 0 0
1 156 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 PHE QB 21 no 100.0 100.0 0.030 0.030 0.000 7 0 no 0.361 0 0
1 160 ASP QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 162 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 163 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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