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 |
|
|
412903 |
2byf   |
6635 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2byf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 110
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.9
_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 1.517
_Stereo_assign_list.Total_e_high_states 93.186
_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 SER QB 98 no 20.0 97.3 0.028 0.029 0.001 2 0 no 0.080 0 0
1 3 GLU QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLU QG 96 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.126 0 0
1 4 GLU QG 81 no 15.0 96.6 0.032 0.033 0.001 3 0 no 0.075 0 0
1 5 GLU QB 80 no 60.0 98.4 0.030 0.031 0.000 3 0 no 0.092 0 0
1 6 SER QB 109 no 65.0 99.8 0.376 0.377 0.001 1 0 no 0.079 0 0
1 7 PHE QB 33 no 100.0 82.7 0.059 0.072 0.012 10 0 no 0.290 0 0
1 8 PHE QB 32 no 100.0 99.1 0.107 0.108 0.001 10 0 no 0.077 0 0
1 9 VAL QG 14 no 100.0 98.1 3.379 3.445 0.066 14 1 no 0.307 0 0
1 10 GLN QB 49 no 20.0 74.8 0.068 0.091 0.023 7 2 no 0.166 0 0
1 10 GLN QG 48 no 20.0 90.6 0.057 0.063 0.006 7 2 no 0.186 0 0
1 11 VAL QG 12 no 100.0 96.0 1.994 2.077 0.082 15 3 no 0.296 0 0
1 12 HIS QB 95 no 95.0 99.5 0.546 0.548 0.003 2 0 no 0.152 0 0
1 13 ASP QB 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 SER QB 108 no 30.0 92.0 0.040 0.044 0.004 1 0 no 0.157 0 0
1 16 PRO QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QG 107 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 18 GLN QG 92 no 50.0 77.7 0.027 0.035 0.008 2 0 no 0.174 0 0
1 19 PRO QB 100 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 PRO QD 73 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 20 LEU QB 83 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 20 LEU QD 8 no 100.0 99.6 0.927 0.931 0.004 18 7 no 0.114 0 0
1 23 ILE QG 25 no 15.0 93.9 0.008 0.008 0.001 11 1 no 0.045 0 0
1 24 LYS QB 36 no 100.0 100.0 0.000 0.000 0.000 9 0 no 0.028 0 0
1 24 LYS QG 10 no 100.0 95.0 0.241 0.253 0.013 15 0 no 0.186 0 0
1 26 PRO QB 17 no 100.0 95.6 0.851 0.891 0.040 13 6 no 0.256 0 0
1 26 PRO QD 15 no 100.0 54.4 0.005 0.009 0.004 14 6 no 0.101 0 0
1 26 PRO QG 64 no 100.0 99.3 0.468 0.471 0.003 5 0 no 0.068 0 0
1 27 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 27 ARG QD 40 no 100.0 98.2 0.082 0.084 0.002 9 4 no 0.108 0 0
1 27 ARG QG 41 no 100.0 99.0 0.380 0.384 0.004 8 0 no 0.091 0 0
1 28 VAL QG 52 no 55.0 75.8 0.011 0.015 0.004 7 3 no 0.122 0 0
1 32 GLN QE 31 no 100.0 0.0 0.000 0.019 0.019 10 0 no 0.210 0 0
1 33 ASP QB 18 no 40.0 48.3 0.011 0.022 0.012 12 2 no 0.176 0 0
1 34 VAL QG 6 no 100.0 99.5 15.572 15.645 0.073 25 5 no 0.218 0 0
1 35 ILE QG 79 no 100.0 37.7 0.007 0.018 0.011 3 0 no 0.195 0 0
1 36 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLN QG 35 no 100.0 96.4 1.036 1.075 0.039 9 0 no 0.324 0 0
1 39 LEU QB 37 no 20.0 93.3 0.026 0.028 0.002 9 3 no 0.192 0 0
1 39 LEU QD 3 no 100.0 99.9 9.979 9.987 0.007 31 13 no 0.135 0 0
1 43 LYS QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 LEU QB 110 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 49 LEU QD 66 no 70.0 99.1 1.212 1.222 0.010 5 1 no 0.241 0 0
1 51 ASN QB 60 no 20.0 95.6 0.011 0.012 0.001 6 3 no 0.048 0 0
1 52 PRO QB 68 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.025 0 0
1 52 PRO QD 59 no 75.0 59.8 0.000 0.000 0.000 6 3 no 0.048 0 0
1 52 PRO QG 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.057 0 0
1 53 ASN QB 43 no 95.0 99.9 0.695 0.696 0.001 8 4 no 0.093 0 0
1 54 PRO QB 51 no 100.0 99.8 0.435 0.436 0.001 7 3 no 0.069 0 0
1 54 PRO QD 39 no 5.0 31.0 0.001 0.002 0.001 9 4 no 0.093 0 0
1 54 PRO QG 67 no 5.0 99.6 0.014 0.014 0.000 5 2 no 0.032 0 0
1 56 ASP QB 21 no 100.0 99.3 1.018 1.026 0.008 12 4 no 0.198 0 0
1 58 VAL QG 7 no 65.0 77.0 0.218 0.283 0.065 20 5 no 0.272 0 0
1 59 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 60 LEU QB 23 no 100.0 98.1 0.009 0.009 0.000 11 0 no 0.135 0 0
1 60 LEU QD 50 no 100.0 99.9 5.026 5.030 0.004 7 3 no 0.145 0 0
1 61 GLU QB 24 no 30.0 71.4 0.008 0.011 0.003 11 1 no 0.104 0 0
1 61 GLU QG 53 no 95.0 91.1 0.145 0.159 0.014 7 4 no 0.154 0 0
1 62 GLU QB 89 no 100.0 100.0 0.013 0.013 0.000 2 0 no 0.157 0 0
1 62 GLU QG 27 no 70.0 29.9 0.047 0.157 0.110 11 2 no 0.438 0 0
1 63 VAL QG 1 no 100.0 97.5 14.551 14.922 0.371 42 9 no 0.154 0 0
1 65 LYS QB 78 no 80.0 86.1 0.055 0.063 0.009 3 0 no 0.143 0 0
1 69 ASN QB 77 no 100.0 97.9 1.283 1.310 0.028 3 0 no 0.261 0 0
1 75 PRO QB 74 no 100.0 100.0 0.002 0.002 0.000 4 4 no 0.068 0 0
1 75 PRO QD 20 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.068 0 0
1 76 LYS QB 105 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 LYS QG 88 no 65.0 94.5 0.079 0.084 0.005 2 0 no 0.204 0 0
1 79 GLN QB 76 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 79 GLN QG 29 no 30.0 51.5 0.006 0.011 0.005 11 4 no 0.104 0 0
1 80 ARG QB 58 no 95.0 96.6 0.266 0.275 0.009 6 2 no 0.171 0 0
1 80 ARG QD 72 no 10.0 62.1 0.003 0.005 0.002 4 2 no 0.171 0 0
1 81 VAL QG 65 no 100.0 99.5 6.803 6.836 0.034 5 1 no 0.208 0 0
1 82 LEU QD 4 no 100.0 98.9 3.906 3.947 0.042 29 3 no 0.255 0 0
1 83 LEU QD 69 no 20.0 99.6 0.441 0.443 0.002 4 0 no 0.100 0 0
1 85 GLN QB 46 no 100.0 0.0 0.000 0.028 0.028 7 0 no 0.194 0 0
1 86 GLU QB 63 no 15.0 86.1 0.052 0.060 0.008 5 0 no 0.281 0 0
1 86 GLU QG 87 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.094 0 0
1 87 CYS QB 13 no 45.0 85.3 0.170 0.200 0.029 15 8 no 0.185 0 0
1 88 VAL QG 5 no 100.0 99.9 2.173 2.175 0.002 27 0 no 0.084 0 0
1 89 PHE QB 22 no 80.0 54.1 0.007 0.013 0.006 11 0 no 0.185 0 0
1 90 GLN QB 38 no 100.0 77.4 0.014 0.018 0.004 9 4 no 0.185 0 0
1 90 GLN QG 28 no 80.0 98.4 0.515 0.523 0.008 11 4 no 0.119 0 0
1 92 GLN QG 30 no 100.0 95.7 0.483 0.505 0.022 10 0 no 0.141 0 0
1 93 SER QB 56 no 60.0 99.8 0.349 0.349 0.001 6 0 no 0.049 0 0
1 94 LYS QB 62 no 100.0 98.6 0.919 0.932 0.013 5 0 no 0.153 0 0
1 94 LYS QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 TRP QB 19 no 100.0 100.0 0.003 0.003 0.000 12 3 no 0.096 0 0
1 96 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 LYS QG 61 no 95.0 99.2 0.547 0.552 0.005 5 0 no 0.168 0 0
1 99 GLY QA 34 yes 100.0 97.3 0.338 0.347 0.009 10 4 no 0.124 0 0
1 100 LYS QB 16 no 100.0 97.8 1.971 2.016 0.045 13 3 no 0.240 0 0
1 100 LYS QE 47 no 80.0 91.2 0.199 0.218 0.019 7 2 no 0.236 0 0
1 101 PHE QB 26 no 95.0 100.0 0.168 0.168 0.000 11 2 no 0.029 0 0
1 102 ILE QG 55 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.064 0 0
1 103 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 103 LEU QD 9 no 100.0 99.9 2.929 2.933 0.004 16 4 no 0.071 0 0
1 104 LYS QB 45 no 100.0 99.5 0.883 0.887 0.005 8 5 no 0.129 0 0
1 104 LYS QE 44 no 95.0 99.4 0.291 0.293 0.002 8 5 no 0.145 0 0
1 105 LEU QB 71 no 95.0 92.9 0.379 0.408 0.029 4 2 no 0.355 0 0
1 105 LEU QD 2 no 100.0 98.4 1.080 1.098 0.018 32 9 no 0.185 0 0
1 106 LYS QB 42 no 100.0 98.6 1.427 1.448 0.020 8 2 no 0.224 0 0
1 106 LYS QG 11 no 100.0 90.8 0.521 0.574 0.053 15 3 no 0.272 0 0
1 108 GLN QB 99 no 25.0 99.7 0.339 0.340 0.001 2 2 no 0.108 0 0
1 109 VAL QG 104 no 100.0 99.4 1.829 1.840 0.011 1 0 no 0.183 0 0
1 110 GLN QG 75 no 100.0 99.9 1.489 1.490 0.001 3 0 no 0.108 0 0
1 113 ARG QB 103 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 114 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 115 ASP QB 101 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 116 LYS 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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