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 |
|
|
639254 |
6qbz   |
27085 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6qbz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 10.7
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 10.7
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 62.093
_Stereo_assign_list.Total_e_high_states 90.350
_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 1 MET QB 62 no 10.0 19.1 0.002 0.009 0.007 5 2 no 0.273 0 0
1 1 MET QG 83 no 100.0 0.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 3 ARG QB 59 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 3 ARG QG 93 no 70.0 65.2 0.478 0.733 0.255 2 0 yes 1.052 1 3
1 4 PHE QB 30 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 5 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 5 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 7 HIS QB 9 no 70.0 100.0 0.002 0.002 0.000 18 4 no 0.000 0 0
1 8 GLY QA 26 yes 100.0 100.0 1.076 1.076 0.000 13 4 no 0.000 0 0
1 9 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASN QB 48 no 100.0 0.0 0.000 0.003 0.003 7 0 no 0.134 0 0
1 11 LEU QB 37 no 10.0 2.7 0.001 0.022 0.021 10 0 no 0.376 0 0
1 13 ILE QG 29 no 70.0 22.3 1.086 4.871 3.784 12 0 yes 2.690 13 13
1 15 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ILE QG 41 no 70.0 100.0 0.001 0.001 0.000 10 2 no 0.000 0 0
1 18 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 18 ARG QD 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 ASN QB 14 no 100.0 100.0 0.001 0.001 0.000 16 0 no 0.095 0 0
1 20 TYR QB 11 no 100.0 0.0 0.000 0.000 0.000 17 2 no 0.000 0 0
1 22 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLU QB 33 no 100.0 19.4 0.036 0.186 0.150 11 0 yes 1.092 1 2
1 23 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 24 LYS QB 36 no 100.0 100.0 0.011 0.011 0.000 10 0 no 0.234 0 0
1 26 GLY QA 28 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 27 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 27 LYS QD 78 no 20.0 56.8 0.008 0.014 0.006 3 0 no 0.190 0 0
1 28 LEU QB 40 no 90.0 30.6 0.043 0.140 0.097 10 2 yes 1.126 1 1
1 28 LEU QD 39 yes 90.0 89.4 3.778 4.227 0.449 10 2 yes 1.051 1 6
1 29 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 TYR QB 19 no 10.0 100.0 0.000 0.000 0.000 15 0 no 0.000 0 0
1 32 PHE QB 8 no 10.0 100.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 33 ASN QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 VAL QG 17 yes 100.0 81.1 4.139 5.107 0.968 16 5 yes 1.229 2 12
1 36 PRO QB 77 no 30.0 100.0 0.025 0.025 0.000 3 0 no 0.000 0 0
1 36 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 ASN QB 75 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 39 VAL QG 1 yes 100.0 98.5 2.285 2.320 0.035 29 2 no 0.191 0 0
1 41 HIS QB 13 yes 100.0 100.0 0.673 0.673 0.000 16 0 no 0.000 0 0
1 42 VAL QG 2 no 100.0 100.0 0.153 0.153 0.000 23 0 no 0.000 0 0
1 43 LYS QB 32 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 43 LYS QG 61 no 10.0 7.9 0.000 0.000 0.000 5 2 no 0.066 0 0
1 44 VAL QG 38 no 100.0 100.0 0.016 0.016 0.000 10 2 no 0.000 0 0
1 45 LYS QB 24 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.000 0 0
1 45 LYS QG 74 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 49 ASN QB 81 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 49 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 50 SER QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 53 LYS QB 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 55 GLU QB 18 no 10.0 99.8 0.004 0.004 0.000 15 0 no 0.008 0 0
1 56 VAL QG 6 no 60.0 11.3 0.106 0.943 0.837 19 2 yes 1.050 1 10
1 59 PRO QB 46 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.049 0 0
1 60 LEU QB 15 no 100.0 57.7 6.928 12.000 5.072 16 2 yes 1.027 1 3
1 61 LYS QB 73 no 20.0 80.6 0.006 0.007 0.001 3 0 no 0.115 0 0
1 62 ASN QB 80 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 62 ASN QD 79 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.020 0 0
1 63 VAL QG 31 no 100.0 100.0 0.334 0.334 0.000 12 1 no 0.000 0 0
1 65 LEU QB 5 no 100.0 0.0 0.000 0.000 0.000 19 2 no 0.000 0 0
1 65 LEU QD 35 no 100.0 100.0 0.014 0.014 0.000 11 3 no 0.260 0 0
1 66 ARG QB 12 no 100.0 100.0 0.003 0.003 0.000 17 4 no 0.162 0 0
1 66 ARG QD 70 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 66 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 68 GLU QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 68 GLU QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 69 GLU QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ARG QB 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 71 ASN QB 4 no 70.0 0.2 0.045 21.985 21.940 20 9 yes 5.197 10 12
1 71 ASN QD 47 no 30.0 3.6 0.373 10.334 9.961 8 6 yes 5.511 3 3
1 72 ASP QB 65 no 20.0 97.4 0.020 0.021 0.001 4 0 no 0.074 0 0
1 73 ASP QB 21 no 10.0 100.0 0.001 0.001 0.000 14 0 no 0.000 0 0
1 74 LEU QB 7 no 100.0 0.0 0.000 0.000 0.000 19 4 no 0.000 0 0
1 74 LEU QD 25 yes 100.0 100.0 0.275 0.275 0.000 13 4 no 0.000 0 0
1 75 TYR QB 10 no 20.0 5.3 0.000 0.000 0.000 17 0 no 0.005 0 0
1 77 GLY QA 3 no 80.0 20.3 4.697 23.152 18.455 20 5 yes 6.667 5 10
1 79 ASP QB 20 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 80 LEU QB 27 yes 100.0 97.1 0.992 1.022 0.030 12 0 no 0.221 0 0
1 82 ASN QB 16 no 10.0 97.1 0.001 0.001 0.000 16 5 no 0.014 0 0
1 82 ASN QD 63 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 83 ASN QB 23 yes 100.0 100.0 0.217 0.217 0.000 13 0 no 0.000 0 0
1 84 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 85 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 7 1 no 0.000 0 0
1 86 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 87 ARG QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 88 GLN QB 34 no 100.0 100.0 0.047 0.047 0.000 11 2 no 0.377 0 0
1 90 ARG QB 55 no 10.0 41.2 0.000 0.001 0.000 5 0 no 0.063 0 0
1 91 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 92 TYR QB 22 yes 80.0 99.3 0.148 0.149 0.001 14 1 no 0.094 0 0
1 93 LYS QB 54 yes 100.0 100.0 0.118 0.118 0.000 5 0 no 0.000 0 0
1 93 LYS QG 72 no 10.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 95 ARG QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 ASN QB 102 yes 90.0 86.0 0.111 0.129 0.018 1 0 no 0.294 0 0
1 97 ASN QD 101 no 50.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 98 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 99 LYS QB 100 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 103 ARG QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 105 ASP QB 99 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 106 GLN QB 98 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 108 VAL QG 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 109 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 110 VAL QG 95 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
stop_
save_
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