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 |
|
|
635094 |
6c8u   |
30398 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6c8u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.129
_Stereo_assign_list.Total_e_high_states 92.214
_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 11 VAL QG 69 no 100.0 100.0 1.379 1.379 0.000 2 0 no 0.000 0 0
1 13 LEU QD 71 no 40.0 99.9 0.297 0.297 0.000 1 0 no 0.061 0 0
1 17 ASN QB 68 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.059 0 0
1 17 ASN QD 22 no 100.0 49.0 0.157 0.321 0.163 5 0 no 0.403 0 0
1 18 LEU QD 41 no 100.0 99.9 1.501 1.502 0.001 3 0 no 0.064 0 0
1 21 GLN QE 70 no 100.0 75.9 2.437 3.211 0.774 1 0 yes 1.605 3 3
1 23 ASN QD 67 no 100.0 0.0 0.000 0.169 0.169 2 0 no 0.414 0 0
1 25 GLY QA 66 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 27 MET QB 65 no 100.0 0.0 0.000 0.025 0.025 2 0 no 0.198 0 0
1 29 ILE QG 40 no 100.0 100.0 0.014 0.014 0.000 3 0 no 0.138 0 0
1 30 GLY QA 9 no 100.0 64.9 0.178 0.274 0.096 10 0 no 0.275 0 0
1 32 LEU QD 6 no 100.0 100.0 5.973 5.974 0.000 12 2 no 0.029 0 0
1 33 SER QB 21 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.005 0 0
1 34 TRP QB 39 no 100.0 93.0 0.620 0.667 0.047 4 0 no 0.221 0 0
1 35 GLN QE 20 no 100.0 99.8 0.985 0.987 0.002 5 0 no 0.046 0 0
1 35 GLN QG 64 no 100.0 0.0 0.000 0.062 0.062 2 0 no 0.317 0 0
1 38 PRO QB 63 no 0.0 0.0 0.000 0.005 0.005 2 0 no 0.144 0 0
1 38 PRO QD 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 ASP QB 8 no 100.0 85.6 0.447 0.522 0.075 10 0 no 0.202 0 0
1 40 SER QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 LEU QB 60 no 90.0 53.9 0.081 0.150 0.069 2 0 no 0.409 0 0
1 41 LEU QD 10 no 100.0 99.8 1.722 1.726 0.004 10 2 no 0.090 0 0
1 42 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 44 TYR QB 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 PHE QB 11 no 10.0 0.2 0.000 0.067 0.067 10 4 no 0.233 0 0
1 47 LYS QB 57 no 100.0 0.0 0.000 0.050 0.050 2 0 no 0.234 0 0
1 47 LYS QG 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.045 0 0
1 48 PHE QB 56 no 0.0 0.0 0.000 0.034 0.034 2 0 no 0.211 0 0
1 49 GLY QA 37 no 0.0 0.0 0.000 0.018 0.018 4 0 no 0.123 0 0
1 50 GLU QB 55 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.040 0 0
1 50 GLU QG 54 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.133 0 0
1 51 ILE QG 13 no 100.0 96.3 2.238 2.324 0.086 9 1 no 0.183 0 0
1 52 ARG QB 36 no 100.0 0.0 0.000 0.019 0.019 4 0 no 0.172 0 0
1 53 GLU QB 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.037 0 0
1 54 CYS QB 53 no 100.0 100.0 1.665 1.665 0.000 2 0 no 0.009 0 0
1 55 MET QB 17 no 100.0 0.0 0.000 0.079 0.079 6 0 no 0.270 0 0
1 56 VAL QG 3 no 100.0 99.8 4.921 4.932 0.011 16 4 no 0.167 0 0
1 57 MET QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ASP QB 15 no 100.0 0.0 0.000 0.065 0.065 8 0 no 0.226 0 0
1 68 PHE QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 69 GLY QA 4 no 100.0 98.5 1.125 1.142 0.017 16 7 no 0.146 0 0
1 70 PHE QB 16 no 100.0 78.9 0.686 0.869 0.184 6 0 no 0.340 0 0
1 71 VAL QG 1 no 100.0 100.0 29.420 29.432 0.012 38 6 no 0.106 0 0
1 73 PHE QB 34 no 100.0 98.2 1.566 1.595 0.029 4 0 no 0.208 0 0
1 75 ASP QB 33 no 100.0 0.0 0.000 0.134 0.134 4 0 no 0.332 0 0
1 76 PRO QB 12 no 100.0 89.3 0.862 0.965 0.103 9 0 no 0.270 0 0
1 78 SER QB 32 no 100.0 100.0 0.096 0.096 0.000 4 0 no 0.000 0 0
1 79 VAL QG 5 no 100.0 99.9 1.629 1.630 0.001 12 0 no 0.061 0 0
1 80 ASP QB 31 no 100.0 36.7 0.009 0.024 0.015 4 0 no 0.135 0 0
1 81 LYS QG 50 no 100.0 99.8 0.393 0.394 0.001 2 0 no 0.040 0 0
1 82 VAL QG 2 no 100.0 100.0 6.315 6.315 0.000 17 0 no 0.010 0 0
1 83 LEU QB 30 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.206 0 0
1 83 LEU QD 19 no 100.0 99.8 2.961 2.968 0.007 5 0 no 0.131 0 0
1 84 GLY QA 29 no 100.0 52.6 0.018 0.033 0.016 4 0 no 0.163 0 0
1 85 GLN QB 49 no 100.0 92.9 0.620 0.668 0.047 2 0 no 0.234 0 0
1 85 GLN QE 48 no 100.0 100.0 0.525 0.525 0.000 2 0 no 0.028 0 0
1 87 HIS QB 47 no 100.0 100.0 0.003 0.003 0.000 2 0 no 0.074 0 0
1 88 HIS QB 28 no 100.0 97.2 0.259 0.266 0.007 4 0 no 0.091 0 0
1 90 LEU QB 27 no 90.0 0.0 0.000 0.029 0.029 4 0 no 0.201 0 0
1 90 LEU QD 14 no 100.0 100.0 8.487 8.488 0.001 8 0 no 0.034 0 0
1 91 ASP QB 26 no 90.0 0.0 0.000 0.176 0.176 4 0 no 0.361 0 0
1 93 LYS QB 25 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.117 0 0
1 93 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 ILE QG 24 no 100.0 0.0 0.000 0.077 0.077 4 0 no 0.284 0 0
1 96 ASP QB 23 no 100.0 99.6 1.750 1.757 0.007 4 0 no 0.096 0 0
1 99 VAL QG 7 no 100.0 99.9 4.704 4.708 0.004 10 0 no 0.116 0 0
1 101 PHE QB 45 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.171 0 0
1 106 GLN QB 44 no 100.0 0.0 0.000 1.254 1.254 2 0 yes 1.426 3 12
1 106 GLN QE 43 no 100.0 100.0 0.356 0.356 0.000 2 0 no 0.000 0 0
1 110 VAL QG 42 no 100.0 100.0 1.686 1.686 0.000 2 0 no 0.035 0 0
stop_
save_
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