NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638929 |
6k3k   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6k3k
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 69
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.623
_Stereo_assign_list.Total_e_high_states 32.797
_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 PHE QB 9 no 100.0 0.0 0.000 0.020 0.020 12 0 no 0.162 0 0
1 9 ASN QD 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 11 ASN QB 43 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.086 0 0
1 11 ASN QD 60 no 100.0 99.8 0.156 0.156 0.000 4 4 no 0.086 0 0
1 12 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 16 VAL QG 28 no 95.0 98.3 2.985 3.036 0.051 7 0 no 0.247 0 0
1 19 ARG QB 44 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 21 GLU QB 40 no 50.0 100.0 0.042 0.042 0.000 6 0 no 0.000 0 0
1 24 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 24 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 25 CYS QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 TYR QB 39 no 95.0 100.0 0.162 0.162 0.000 6 0 no 0.000 0 0
1 28 VAL QG 26 no 100.0 99.6 0.225 0.226 0.001 8 0 no 0.048 0 0
1 32 HIS QB 38 no 100.0 99.9 1.706 1.708 0.002 6 0 no 0.067 0 0
1 40 ASN QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QB 25 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.071 0 0
1 44 GLY QA 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 ASN QB 56 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.165 0 0
1 48 ASN QD 66 no 100.0 0.0 0.000 0.016 0.016 2 0 no 0.164 0 0
1 49 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 HIS QB 16 no 100.0 88.3 0.262 0.296 0.035 10 0 no 0.225 0 0
1 55 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PHE QB 37 no 100.0 0.0 0.000 0.009 0.009 6 0 no 0.127 0 0
1 59 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QB 24 no 10.0 52.0 0.017 0.032 0.015 8 0 no 0.126 0 0
1 64 LEU QD 4 no 95.0 86.2 0.099 0.115 0.016 14 0 no 0.202 0 0
1 65 CYS QB 20 no 90.0 64.5 0.007 0.010 0.004 9 0 no 0.089 0 0
1 69 VAL QG 8 no 100.0 98.8 3.977 4.025 0.048 12 0 no 0.229 0 0
1 72 PHE QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 LEU QB 15 no 100.0 99.3 1.562 1.573 0.011 10 0 no 0.122 0 0
1 79 GLN QE 7 no 100.0 96.9 0.483 0.499 0.015 12 0 no 0.143 0 0
1 80 ASP QB 54 no 80.0 45.3 0.012 0.027 0.015 4 0 no 0.122 0 0
1 83 VAL QG 2 no 100.0 100.0 9.863 9.866 0.003 24 4 no 0.117 0 0
1 85 CYS QB 14 no 80.0 95.3 0.143 0.151 0.007 10 0 no 0.112 0 0
1 89 TRP QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 LYS QB 19 no 100.0 87.1 0.280 0.321 0.041 10 4 no 0.123 0 0
1 105 LYS QG 11 no 90.0 16.4 0.004 0.027 0.023 12 4 no 0.121 0 0
1 109 VAL QG 1 no 100.0 90.8 0.600 0.660 0.061 31 4 no 0.248 0 0
1 112 CYS QB 13 no 100.0 99.9 0.864 0.865 0.001 10 0 no 0.076 0 0
1 127 GLU QB 22 no 65.0 80.7 0.085 0.105 0.020 8 0 no 0.124 0 0
1 128 GLY QA 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 130 ARG QB 36 no 75.0 35.9 0.009 0.026 0.017 6 0 no 0.168 0 0
1 136 GLY QA 52 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.049 0 0
1 138 LYS QB 6 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.157 0 0
1 140 SER QB 35 no 100.0 96.2 0.208 0.217 0.008 6 0 no 0.124 0 0
1 145 SER QB 51 no 100.0 100.0 0.758 0.758 0.000 4 0 no 0.000 0 0
1 148 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 HIS QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 151 TRP QB 34 no 0.0 0.0 0.000 0.041 0.041 6 0 no 0.251 0 0
1 155 VAL QG 3 no 100.0 99.9 6.991 6.995 0.004 20 0 no 0.116 0 0
1 156 ASP QB 33 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.107 0 0
1 158 GLN QE 48 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.173 0 0
1 159 GLY QA 47 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.062 0 0
1 160 CYS QB 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 164 PRO QB 12 no 100.0 100.0 0.004 0.004 0.000 12 8 no 0.000 0 0
1 164 PRO QD 42 no 100.0 100.0 0.000 0.000 0.000 6 4 no 0.033 0 0
1 164 PRO QG 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 170 GLU QB 10 no 65.0 73.8 0.053 0.072 0.019 12 4 no 0.125 0 0
1 170 GLU QG 18 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 173 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 174 ASP QB 31 no 100.0 0.0 0.000 0.024 0.024 6 0 no 0.123 0 0
1 177 GLY QA 21 no 100.0 100.0 0.010 0.010 0.000 8 0 no 0.000 0 0
1 179 LEU QB 5 no 100.0 100.0 0.156 0.156 0.000 12 0 no 0.000 0 0
1 180 ARG QD 30 no 5.0 29.0 0.001 0.002 0.001 6 0 no 0.091 0 0
1 184 GLN QE 46 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.144 0 0
1 185 ASN QB 17 no 100.0 0.0 0.000 0.018 0.018 10 4 no 0.126 0 0
1 185 ASN QD 41 no 100.0 99.1 0.439 0.443 0.004 6 4 no 0.075 0 0
1 186 GLN QB 29 no 100.0 0.0 0.000 0.016 0.016 6 0 no 0.127 0 0
1 188 ASN QB 45 no 85.0 79.0 0.012 0.015 0.003 4 0 no 0.122 0 0
stop_
save_
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