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 |
|
|
591302 |
2mq6   |
25016 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mq6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 79
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.3
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 8.9
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 10.931
_Stereo_assign_list.Total_e_high_states 154.579
_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 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ARG QD 40 no 80.0 99.2 1.222 1.232 0.010 3 0 no 0.172 0 0
1 29 GLY QA 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QD 5 no 100.0 21.3 0.845 3.969 3.124 12 0 yes 3.179 6 14
1 34 MET QB 14 no 90.0 82.2 0.736 0.896 0.160 6 0 yes 1.215 1 1
1 35 ILE QG 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLN QB 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 44 GLN QE 9 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 47 ARG QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0
1 51 MET QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 PHE QD 69 yes 90.0 40.3 0.103 0.255 0.152 2 0 no 0.915 0 3
1 61 ASN QD 7 no 100.0 98.6 3.550 3.602 0.052 10 0 no 0.242 0 0
1 62 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 SER QB 11 no 100.0 100.0 0.398 0.398 0.000 7 2 no 0.000 0 0
1 67 ASN QD 2 no 100.0 99.7 1.879 1.884 0.005 15 2 no 0.151 0 0
1 69 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LEU QB 28 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.188 0 0
1 72 LEU QD 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 VAL QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 GLN QB 12 no 70.0 63.1 0.660 1.045 0.385 7 3 no 0.666 0 1
1 79 GLN QE 1 no 100.0 65.5 0.546 0.834 0.288 26 2 no 0.498 0 0
1 79 GLN QG 79 no 100.0 94.7 1.582 1.671 0.089 1 0 no 0.512 0 1
1 80 GLN QB 8 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 80 GLN QE 3 no 100.0 91.0 4.120 4.526 0.406 15 6 yes 1.047 1 4
1 80 GLN QG 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ARG QB 18 no 100.0 100.0 1.287 1.287 0.000 5 1 no 0.000 0 0
1 82 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 84 LEU QB 26 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 85 TYR QD 39 no 70.0 42.9 2.334 5.434 3.100 3 0 yes 2.466 14 14
1 85 TYR QE 64 no 70.0 8.4 0.079 0.937 0.858 2 0 yes 1.097 5 14
1 86 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QG 61 no 100.0 0.0 0.000 0.026 0.026 2 0 no 0.406 0 0
1 88 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QB 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 ASN QD 6 no 100.0 97.4 1.814 1.862 0.049 10 0 no 0.517 0 1
1 93 LEU QD 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 TYR QD 24 no 100.0 99.9 22.474 22.500 0.026 4 0 no 0.216 0 0
1 96 TYR QE 38 no 100.0 100.0 23.278 23.278 0.000 3 0 no 0.035 0 0
1 100 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 GLY QA 78 no 100.0 100.0 0.964 0.964 0.000 1 0 no 0.000 0 0
1 106 LYS QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 ASN QD 4 no 100.0 0.0 0.000 0.215 0.215 12 0 no 0.917 0 4
1 112 ILE QG 51 no 0.0 0.0 0.000 0.008 0.008 2 0 no 0.247 0 0
1 113 ASP QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 114 PHE QB 37 no 100.0 89.7 0.645 0.719 0.074 3 0 no 0.457 0 0
1 114 PHE QD 49 no 60.0 21.2 0.164 0.774 0.610 2 0 yes 1.343 3 6
1 114 PHE QE 77 no 70.0 83.6 0.112 0.134 0.022 1 0 no 0.463 0 0
1 117 PHE QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 PHE QE 76 no 70.0 75.2 3.087 4.103 1.016 1 0 yes 2.309 2 3
1 118 LYS QB 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.058 0 0
1 120 ILE QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 121 ASN QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 121 ASN QD 10 no 100.0 96.7 5.129 5.305 0.176 7 0 no 0.521 0 2
1 124 LEU QB 36 no 100.0 98.8 1.035 1.048 0.013 3 0 no 0.188 0 0
1 124 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 125 PHE QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 PHE QD 13 no 100.0 99.9 24.437 24.463 0.026 6 0 no 0.390 0 0
1 125 PHE QE 75 no 100.0 100.0 11.881 11.881 0.000 1 0 no 0.047 0 0
1 126 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 LEU QD 21 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.063 0 0
1 127 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 129 ASN QD 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 130 LYS QG 19 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 131 PHE QD 35 no 100.0 100.0 6.718 6.718 0.000 3 0 no 0.028 0 0
1 131 PHE QE 17 no 100.0 99.9 22.569 22.587 0.018 5 0 no 0.183 0 0
1 136 LEU QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 136 LEU QD 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
stop_
save_
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