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 |
|
|
618499 |
5mpg   |
34079 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mpg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 88
_Stereo_assign_list.Swap_count 29
_Stereo_assign_list.Swap_percentage 33.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.312
_Stereo_assign_list.Total_e_high_states 131.671
_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 8 LYS QB 84 no 95.0 80.0 0.001 0.001 0.000 2 0 no 0.068 0 0
1 10 PRO QB 65 no 45.0 54.3 0.001 0.001 0.001 4 0 no 0.128 0 0
1 12 GLN QB 64 no 100.0 98.6 0.068 0.069 0.001 4 0 no 0.580 0 4
1 12 GLN QE 63 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.125 0 0
1 12 GLN QG 35 yes 95.0 99.6 0.991 0.994 0.004 8 0 no 0.136 0 0
1 13 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 ARG QB 29 yes 100.0 99.8 1.214 1.216 0.002 10 1 no 0.099 0 0
1 14 ARG QG 71 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 LYS QB 44 no 90.0 26.2 0.000 0.000 0.000 7 0 no 0.011 0 0
1 15 LYS QE 62 yes 85.0 100.0 1.536 1.537 0.001 4 0 no 0.070 0 0
1 15 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 16 LEU QB 12 yes 100.0 97.8 0.608 0.621 0.013 14 5 no 0.204 0 0
1 16 LEU QD 2 no 0.0 0.0 0.000 0.002 0.002 36 12 no 0.075 0 0
1 17 PHE QB 24 yes 100.0 99.9 0.733 0.733 0.001 11 1 no 0.071 0 0
1 18 ILE QG 6 no 60.0 64.6 0.151 0.234 0.083 22 1 no 0.014 0 0
1 19 GLY QA 9 no 100.0 99.4 1.001 1.007 0.007 18 3 no 0.121 0 0
1 20 GLY QA 21 no 100.0 75.5 1.102 1.459 0.357 12 3 no 0.078 0 0
1 21 LEU QB 40 yes 100.0 99.8 0.445 0.446 0.001 8 3 no 0.078 0 0
1 21 LEU QD 3 no 100.0 99.9 14.651 14.660 0.009 32 5 no 0.104 0 0
1 23 PHE QB 74 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.036 0 0
1 24 GLU QG 36 yes 100.0 99.9 1.566 1.567 0.001 8 1 no 0.097 0 0
1 27 ASP QB 61 no 45.0 59.1 0.004 0.007 0.003 4 0 no 0.129 0 0
1 28 GLU QB 48 yes 100.0 99.6 1.317 1.322 0.005 6 0 no 0.101 0 0
1 28 GLU QG 43 no 100.0 99.8 0.070 0.070 0.000 7 0 no 0.495 0 0
1 30 LEU QB 30 yes 100.0 100.0 0.163 0.163 0.000 10 2 no 0.000 0 0
1 30 LEU QD 67 no 0.0 0.0 0.000 0.000 0.000 4 2 no 0.034 0 0
1 31 ARG QD 82 no 15.0 51.2 0.000 0.000 0.000 2 0 no 0.029 0 0
1 34 PHE QB 17 yes 100.0 100.0 2.531 2.531 0.000 13 4 no 0.014 0 0
1 35 GLU QG 11 yes 100.0 100.0 4.471 4.471 0.000 15 3 no 0.060 0 0
1 36 GLN QB 33 no 100.0 79.4 0.012 0.015 0.003 9 2 no 0.106 0 0
1 36 GLN QE 7 no 100.0 99.7 2.520 2.529 0.008 19 2 no 0.107 0 0
1 36 GLN QG 47 yes 100.0 100.0 1.829 1.829 0.000 6 0 no 0.000 0 0
1 37 TRP QB 34 yes 100.0 100.0 0.369 0.369 0.000 8 0 no 0.000 0 0
1 40 LEU QB 16 yes 100.0 99.7 4.094 4.105 0.011 13 4 no 0.186 0 0
1 40 LEU QD 4 no 0.0 0.0 0.000 0.023 0.023 30 6 no 0.313 0 0
1 42 ASP QB 42 yes 100.0 99.5 0.707 0.711 0.004 7 0 no 0.155 0 0
1 43 CYS QB 39 no 20.0 99.4 0.004 0.004 0.000 8 3 no 0.019 0 0
1 44 VAL QG 10 no 5.0 38.8 0.000 0.000 0.000 16 0 no 0.032 0 0
1 45 VAL QG 70 no 50.0 87.5 0.046 0.053 0.007 3 0 no 0.135 0 0
1 46 MET QB 37 yes 100.0 99.8 1.031 1.033 0.002 8 2 no 0.092 0 0
1 46 MET QG 57 yes 95.0 99.9 0.517 0.517 0.001 5 1 no 0.071 0 0
1 47 ARG QB 28 yes 100.0 99.9 4.699 4.704 0.005 10 0 no 0.117 0 0
1 48 ASP QB 14 yes 100.0 99.5 5.344 5.369 0.025 13 1 no 0.171 0 0
1 49 PRO QG 73 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 50 ASN QB 55 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 50 ASN QD 20 no 100.0 99.7 7.344 7.366 0.022 12 2 no 0.171 0 0
1 52 LYS QD 81 no 30.0 51.3 0.000 0.000 0.000 2 0 no 0.042 0 0
1 52 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 55 ARG QB 54 yes 80.0 88.4 0.156 0.176 0.020 6 2 no 0.206 0 0
1 55 ARG QD 88 no 20.0 1.5 0.000 0.000 0.000 1 1 no 0.043 0 0
1 56 GLY QA 31 no 100.0 95.9 4.116 4.291 0.175 10 5 no 0.124 0 0
1 57 PHE QB 72 no 100.0 100.0 0.000 0.000 0.000 3 1 no 0.061 0 0
1 58 GLY QA 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PHE QB 45 no 5.0 100.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 60 VAL QG 5 no 100.0 0.0 0.000 0.004 0.004 24 4 no 0.116 0 0
1 62 TYR QB 19 yes 100.0 100.0 3.590 3.590 0.000 12 2 no 0.063 0 0
1 66 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 66 GLU QG 60 no 20.0 63.3 0.001 0.002 0.001 4 0 no 0.102 0 0
1 67 GLU QG 23 yes 95.0 99.9 3.614 3.616 0.002 11 1 no 0.055 0 0
1 68 VAL QG 1 no 100.0 99.0 45.709 46.181 0.472 57 12 no 0.108 0 0
1 69 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 MET QB 38 no 95.0 100.0 0.003 0.003 0.000 8 3 no 0.000 0 0
1 72 MET QG 25 yes 100.0 100.0 0.554 0.554 0.000 11 4 no 0.000 0 0
1 73 ASN QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 ASN QD 52 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.079 0 0
1 76 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 PRO QD 86 no 65.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 77 HIS QB 22 yes 100.0 100.0 2.912 2.913 0.001 11 0 no 0.075 0 0
1 78 LYS QB 77 no 15.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 79 VAL QG 8 no 100.0 0.0 0.000 0.004 0.004 18 0 no 0.141 0 0
1 80 ASP QB 41 yes 95.0 99.3 0.120 0.121 0.001 7 0 no 0.073 0 0
1 81 GLY QA 13 no 100.0 99.9 1.603 1.604 0.001 13 0 no 0.099 0 0
1 82 ARG QG 27 yes 100.0 99.8 1.160 1.162 0.002 10 0 no 0.112 0 0
1 83 VAL QG 59 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.169 0 0
1 84 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 86 PRO QB 15 yes 100.0 99.8 2.304 2.308 0.004 13 3 no 0.150 0 0
1 86 PRO QG 32 yes 100.0 100.0 3.000 3.000 0.000 9 0 no 0.032 0 0
1 87 LYS QB 66 no 20.0 100.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 87 LYS QE 56 no 70.0 69.6 0.008 0.011 0.003 5 1 no 0.457 0 0
1 88 ARG QB 51 no 95.0 69.3 0.030 0.043 0.013 6 2 no 0.217 0 0
1 88 ARG QD 46 no 90.0 96.7 0.019 0.019 0.001 7 2 no 0.309 0 0
1 88 ARG QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 VAL QG 26 no 35.0 97.4 0.025 0.026 0.001 10 0 no 0.063 0 0
1 93 GLU QB 68 no 40.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 94 ASP QB 58 yes 95.0 99.7 0.293 0.294 0.001 4 0 no 0.070 0 0
2 1 U Q5' 50 no 0.0 0.0 0.000 0.001 0.001 6 2 no 0.045 0 0
2 5 G Q5' 85 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 6 U Q5' 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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