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 |
|
|
654905 |
6zso   |
34531 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6zso
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 82
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 8.5
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 4.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.268
_Stereo_assign_list.Total_e_high_states 45.837
_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 1 MET QB 75 no 30.0 80.5 0.053 0.066 0.013 2 0 no 0.216 0 0
1 2 PHE QB 55 no 95.0 99.4 0.095 0.096 0.001 3 0 no 0.066 0 0
1 3 LYS QB 54 no 100.0 100.0 1.996 1.996 0.000 3 0 no 0.038 0 0
1 3 LYS QD 17 no 75.0 72.1 1.703 2.360 0.657 5 0 yes 1.490 6 10
1 3 LYS QG 37 no 100.0 99.7 1.511 1.515 0.004 4 0 no 0.123 0 0
1 4 CYS QB 18 no 100.0 99.5 3.060 3.077 0.017 5 1 no 0.180 0 0
1 5 PHE QB 41 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.000 0 0
1 7 CYS QB 36 no 100.0 87.6 0.072 0.082 0.010 4 0 no 0.358 0 0
1 8 GLU QB 74 no 100.0 75.7 0.000 0.000 0.000 2 0 no 0.022 0 0
1 12 ASP QB 73 no 100.0 100.0 0.577 0.577 0.000 2 0 no 0.000 0 0
1 13 ASN QB 53 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.066 0 0
1 13 ASN QD 35 yes 100.0 99.2 0.246 0.247 0.002 4 0 no 0.160 0 0
1 14 TYR QB 52 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 ASN QB 4 no 100.0 100.0 0.000 0.000 0.000 8 0 no 0.017 0 0
1 16 CYS QB 12 no 75.0 100.0 0.041 0.041 0.000 6 0 no 0.000 0 0
1 17 ASN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ASN QD 51 no 100.0 100.0 1.332 1.332 0.000 3 0 no 0.028 0 0
1 18 ARG QB 11 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 18 ARG QD 72 no 75.0 13.0 0.009 0.071 0.062 2 0 no 0.538 0 1
1 18 ARG QG 33 no 55.0 77.4 0.005 0.007 0.002 4 0 no 0.129 0 0
1 19 TRP QB 50 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 21 GLU QG 32 no 65.0 33.7 0.090 0.267 0.177 4 0 no 0.712 0 8
1 22 ASP QB 31 no 100.0 94.1 0.093 0.099 0.006 4 0 no 0.105 0 0
1 23 LYS QB 16 no 100.0 99.8 0.731 0.732 0.001 5 0 no 0.086 0 0
1 24 TRP QB 8 no 100.0 99.8 0.150 0.151 0.000 7 0 no 0.064 0 0
1 25 CYS QB 38 no 100.0 99.9 1.719 1.720 0.001 4 1 no 0.066 0 0
1 26 PRO QB 71 no 100.0 100.0 0.793 0.793 0.000 2 0 no 0.000 0 0
1 26 PRO QD 1 yes 100.0 96.4 0.209 0.217 0.008 16 4 no 0.164 0 0
1 26 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 28 ASN QB 13 no 100.0 86.1 0.152 0.176 0.024 6 2 no 0.170 0 0
1 28 ASN QD 40 no 95.0 100.0 0.034 0.034 0.000 4 2 no 0.000 0 0
1 30 GLN QB 29 no 100.0 95.2 0.031 0.032 0.002 4 0 no 0.096 0 0
1 30 GLN QE 82 no 95.0 99.8 2.077 2.082 0.005 1 0 no 0.132 0 0
1 31 TYR QB 7 no 100.0 66.7 0.118 0.177 0.059 7 0 no 0.323 0 0
1 32 CYS QB 57 no 100.0 100.0 0.376 0.376 0.000 3 1 no 0.000 0 0
1 33 LEU QB 28 no 100.0 100.0 1.949 1.950 0.000 4 0 no 0.044 0 0
1 33 LEU QD 10 no 50.0 46.0 1.031 2.243 1.212 6 0 yes 1.920 16 29
1 36 HIS QB 27 no 45.0 99.8 0.150 0.150 0.000 4 0 no 0.048 0 0
1 37 HIS QB 81 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 38 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 LYS QB 26 no 100.0 99.1 2.135 2.156 0.020 4 0 no 0.318 0 0
1 49 LYS QD 69 no 100.0 97.9 0.046 0.047 0.001 2 0 no 0.888 0 1
1 49 LYS QG 39 no 100.0 86.4 0.087 0.101 0.014 4 2 no 0.693 0 1
1 50 LYS QB 68 no 100.0 86.9 0.174 0.200 0.026 2 0 no 0.233 0 0
1 50 LYS QD 80 yes 75.0 53.2 0.347 0.652 0.305 1 0 yes 1.265 4 4
1 50 LYS QG 49 yes 95.0 95.1 0.495 0.521 0.026 3 0 no 0.665 0 1
1 51 CYS QB 5 no 100.0 100.0 0.041 0.041 0.000 8 3 no 0.020 0 0
1 53 SER QB 15 no 100.0 98.8 0.168 0.170 0.002 5 0 no 0.093 0 0
1 56 GLU QB 6 no 100.0 99.8 1.579 1.582 0.003 7 0 no 0.146 0 0
1 56 GLU QG 25 yes 80.0 77.7 0.235 0.302 0.067 4 0 no 0.723 0 2
1 57 CYS QB 67 no 100.0 99.7 0.563 0.565 0.002 2 0 no 0.118 0 0
1 58 HIS QB 24 no 100.0 99.9 1.210 1.211 0.001 4 0 no 0.102 0 0
1 59 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 VAL QG 2 no 100.0 100.0 6.324 6.326 0.002 10 0 no 0.116 0 0
1 61 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 62 CYS QB 9 no 100.0 99.8 0.231 0.231 0.000 6 0 no 0.042 0 0
1 63 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 64 HIS QB 66 no 55.0 4.1 0.000 0.004 0.004 2 0 no 0.116 0 0
1 65 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ASP QB 23 no 100.0 100.0 0.156 0.156 0.000 4 0 no 0.000 0 0
1 68 SER QB 22 no 65.0 95.1 0.013 0.013 0.001 4 0 no 0.065 0 0
1 69 GLU QB 47 no 100.0 100.0 0.175 0.175 0.000 3 0 no 0.000 0 0
1 73 CYS QB 46 no 70.0 100.0 0.014 0.014 0.000 3 0 no 0.000 0 0
1 74 ARG QB 21 no 100.0 99.8 1.466 1.469 0.003 4 0 no 0.095 0 0
1 74 ARG QD 64 no 90.0 79.1 0.003 0.004 0.001 2 0 no 0.243 0 0
1 75 SER QB 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 76 CYS QB 63 no 95.0 99.9 0.337 0.338 0.000 2 0 no 0.052 0 0
1 77 CYS QB 44 no 100.0 99.5 0.505 0.508 0.002 3 0 no 0.101 0 0
1 78 GLU QB 14 no 75.0 94.1 0.825 0.877 0.052 5 0 no 0.380 0 0
1 78 GLU QG 62 yes 90.0 76.3 0.122 0.159 0.038 2 0 no 0.491 0 0
1 79 GLY QA 61 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.107 0 0
1 80 MET QB 77 no 100.0 100.0 0.090 0.090 0.000 1 0 no 0.313 0 0
1 80 MET QG 20 no 15.0 40.7 0.010 0.025 0.015 4 0 no 0.544 0 1
1 81 ILE QG 43 no 95.0 21.8 0.005 0.023 0.018 3 0 no 0.320 0 0
1 82 CYS QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 ASN QB 56 no 90.0 100.0 0.670 0.670 0.000 3 1 no 0.000 0 0
1 83 ASN QD 3 no 100.0 88.3 2.985 3.381 0.397 9 1 yes 0.697 0 20
1 84 VAL QG 42 yes 100.0 100.0 1.007 1.007 0.000 3 0 no 0.000 0 0
1 85 GLU QB 59 no 45.0 100.0 0.137 0.137 0.000 2 0 no 0.002 0 0
1 85 GLU QG 58 no 85.0 60.1 0.004 0.006 0.002 2 0 no 0.216 0 0
1 86 LEU QD 19 no 85.0 43.7 0.004 0.008 0.005 4 0 no 0.266 0 0
1 95 PHE QB 76 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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