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 |
|
|
405786 |
1x6g   |
10245 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x6g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 81
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 25.9
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 11.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 8.886
_Stereo_assign_list.Total_e_high_states 209.929
_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 ARG QB 80 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 ARG QG 76 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 MET QB 68 no 100.0 100.0 0.016 0.016 0.000 4 4 no 0.271 0 0
1 10 PRO QD 63 yes 75.0 55.9 0.158 0.283 0.125 5 4 no 0.908 0 4
1 13 ARG QB 55 no 75.0 76.1 0.027 0.035 0.008 6 0 no 0.350 0 0
1 14 TRP QB 11 no 100.0 80.3 2.116 2.637 0.521 18 4 no 0.010 0 0
1 16 PRO QB 54 no 100.0 100.0 0.019 0.019 0.000 6 0 no 0.278 0 0
1 16 PRO QD 66 no 80.0 100.0 0.871 0.871 0.000 4 0 no 0.005 0 0
1 16 PRO QG 61 yes 100.0 100.0 2.082 2.082 0.000 5 0 no 0.000 0 0
1 17 GLY QA 75 no 95.0 100.0 0.049 0.049 0.000 2 0 no 0.004 0 0
1 19 GLN QB 33 yes 100.0 100.0 2.302 2.302 0.000 10 5 no 0.025 0 0
1 19 GLN QE 67 no 100.0 100.0 0.003 0.003 0.000 4 4 no 0.187 0 0
1 19 GLN QG 15 no 100.0 99.4 0.543 0.546 0.003 14 4 no 0.187 0 0
1 20 CYS QB 13 no 85.0 88.3 2.742 3.104 0.362 18 9 yes 1.022 2 6
1 21 ILE QG 58 no 95.0 91.6 0.000 0.000 0.000 6 2 no 0.042 0 0
1 23 LYS QB 38 no 65.0 57.1 0.326 0.572 0.245 9 1 yes 1.219 2 5
1 24 CYS QB 70 no 75.0 67.8 0.540 0.797 0.257 3 1 no 0.451 0 0
1 25 GLU QG 47 yes 100.0 100.0 0.312 0.312 0.000 8 1 no 0.005 0 0
1 26 HIS QB 35 no 100.0 100.0 0.009 0.009 0.000 9 0 no 0.250 0 0
1 28 ARG QB 72 no 55.0 100.0 0.016 0.016 0.000 3 3 no 0.000 0 0
1 28 ARG QD 71 no 25.0 84.7 0.007 0.009 0.001 3 3 no 0.000 0 0
1 28 ARG QG 53 no 40.0 18.4 0.132 0.716 0.584 7 3 yes 1.155 1 3
1 29 PRO QB 32 yes 100.0 100.0 0.144 0.144 0.000 10 4 no 0.014 0 0
1 29 PRO QD 37 no 100.0 80.2 1.618 2.017 0.399 9 1 yes 0.961 0 12
1 29 PRO QG 57 no 100.0 100.0 0.018 0.018 0.000 6 1 no 0.431 0 0
1 30 LYS QB 43 yes 100.0 99.8 1.786 1.790 0.003 9 5 no 0.076 0 0
1 30 LYS QG 40 no 100.0 99.9 0.157 0.157 0.000 9 3 no 0.044 0 0
1 31 PRO QD 34 no 100.0 74.1 0.682 0.920 0.239 10 7 no 0.076 0 0
1 31 PRO QG 79 no 100.0 100.0 0.039 0.039 0.000 1 0 no 0.000 0 0
1 33 GLU QB 21 no 100.0 100.0 0.064 0.064 0.000 13 5 no 0.300 0 0
1 33 GLU QG 42 yes 85.0 76.1 1.142 1.501 0.359 9 4 yes 1.155 1 4
1 34 LEU QB 26 yes 100.0 100.0 0.575 0.575 0.000 12 6 no 0.000 0 0
1 34 LEU QD 1 no 100.0 71.4 4.280 5.995 1.715 34 14 no 0.039 0 0
1 36 PHE QB 25 yes 100.0 100.0 0.677 0.677 0.000 12 5 no 0.019 0 0
1 37 ARG QB 51 no 100.0 98.0 0.047 0.048 0.001 7 1 no 0.321 0 0
1 37 ARG QG 46 yes 80.0 84.9 0.139 0.164 0.025 8 1 no 0.579 0 1
1 38 LYS QB 36 no 85.0 100.0 0.564 0.564 0.000 9 1 no 0.001 0 0
1 38 LYS QG 17 yes 100.0 100.0 1.402 1.402 0.000 13 2 no 0.001 0 0
1 39 GLY QA 30 yes 100.0 100.0 3.856 3.857 0.000 10 2 no 0.040 0 0
1 40 ASP QB 9 no 70.0 63.3 0.603 0.952 0.349 19 4 yes 1.318 2 21
1 41 VAL QG 5 yes 100.0 98.8 13.712 13.881 0.169 22 10 no 0.047 0 0
1 42 VAL QG 4 no 100.0 99.9 31.933 31.964 0.030 27 6 no 0.490 0 0
1 44 ILE QG 19 yes 100.0 100.0 0.521 0.521 0.000 13 4 no 0.010 0 0
1 45 LEU QD 10 no 100.0 99.5 8.647 8.688 0.041 19 10 no 0.009 0 0
1 46 GLU QG 60 no 95.0 97.8 0.002 0.002 0.000 5 0 no 0.145 0 0
1 48 CYS QB 74 no 45.0 87.0 0.182 0.209 0.027 2 0 no 0.519 0 1
1 49 GLU QG 78 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 50 ASN QB 73 no 65.0 80.1 0.086 0.107 0.021 2 0 no 0.653 0 1
1 51 LYS QB 81 no 100.0 100.0 0.004 0.004 0.000 1 1 no 0.216 0 0
1 51 LYS QD 69 no 95.0 80.2 0.000 0.000 0.000 3 0 no 0.084 0 0
1 51 LYS QE 77 no 100.0 100.0 0.004 0.004 0.000 2 1 no 0.216 0 0
1 53 TRP QB 18 no 100.0 72.5 0.432 0.596 0.164 13 4 no 0.009 0 0
1 54 TYR QB 22 no 100.0 100.0 2.268 2.268 0.000 13 6 no 0.050 0 0
1 55 ARG QB 28 no 100.0 82.9 0.756 0.912 0.156 11 4 no 0.066 0 0
1 55 ARG QD 59 no 55.0 91.9 0.141 0.153 0.013 6 4 no 0.000 0 0
1 55 ARG QG 52 no 15.0 88.2 0.001 0.001 0.000 7 2 no 0.042 0 0
1 56 VAL QG 2 no 100.0 100.0 26.673 26.673 0.000 30 8 no 0.033 0 0
1 57 LYS QB 20 yes 100.0 100.0 2.492 2.492 0.000 13 5 no 0.018 0 0
1 58 HIS QB 8 no 100.0 100.0 1.845 1.845 0.000 20 9 no 0.033 0 0
1 61 SER QB 31 no 95.0 91.5 1.689 1.846 0.157 10 3 yes 1.246 2 3
1 62 GLY QA 56 no 100.0 95.2 1.312 1.378 0.066 6 1 no 0.018 0 0
1 63 GLN QB 41 no 100.0 100.0 1.812 1.812 0.000 9 4 no 0.000 0 0
1 63 GLN QE 62 no 100.0 100.0 2.613 2.613 0.000 5 2 no 0.041 0 0
1 64 GLU QG 14 yes 100.0 50.9 0.843 1.656 0.814 17 6 no 0.011 0 0
1 65 GLY QA 27 yes 100.0 100.0 4.431 4.431 0.000 12 7 no 0.021 0 0
1 66 LEU QB 24 yes 100.0 70.0 1.019 1.455 0.436 12 5 yes 1.098 1 3
1 66 LEU QD 6 no 85.0 91.1 15.480 16.985 1.505 22 12 yes 1.427 5 22
1 67 LEU QB 49 no 100.0 100.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 67 LEU QD 7 no 100.0 100.0 11.548 11.548 0.000 20 6 no 0.012 0 0
1 70 GLY QA 50 yes 100.0 100.0 0.240 0.240 0.000 7 0 no 0.004 0 0
1 72 LEU QB 12 yes 100.0 97.0 1.172 1.209 0.036 18 8 no 0.496 0 0
1 72 LEU QD 3 no 100.0 100.0 33.169 33.170 0.000 30 11 no 0.021 0 0
1 73 ARG QB 39 no 100.0 100.0 1.125 1.125 0.000 9 2 no 0.000 0 0
1 73 ARG QD 48 no 100.0 92.7 0.077 0.083 0.006 8 4 no 0.078 0 0
1 73 ARG QG 45 no 100.0 99.7 1.825 1.830 0.005 8 1 no 0.078 0 0
1 74 GLU QB 44 no 100.0 100.0 0.626 0.626 0.000 8 1 no 0.026 0 0
1 74 GLU QG 29 yes 100.0 100.0 2.091 2.091 0.000 10 0 no 0.007 0 0
1 75 ARG QB 16 no 95.0 63.5 0.073 0.115 0.042 14 7 no 0.629 0 1
1 75 ARG QD 23 no 100.0 100.0 0.139 0.139 0.000 13 10 no 0.010 0 0
1 75 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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