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 |
|
|
595607 |
2mv9   |
25251 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mv9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 91
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.2
_Stereo_assign_list.Deassign_count 16
_Stereo_assign_list.Deassign_percentage 17.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 393.589
_Stereo_assign_list.Total_e_high_states 532.009
_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 15 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 HIS QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.010 0 0
1 48 LEU QD 3 no 100.0 0.0 0.000 0.000 0.000 20 6 no 0.004 0 0
1 51 TYR QB 6 no 100.0 100.0 1.222 1.222 0.000 17 2 no 0.024 0 0
1 52 MET QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 41 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.143 0 0
1 53 LEU QD 12 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.029 0 0
1 54 GLY QA 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.049 0 0
1 55 SER QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 56 VAL QG 39 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.182 0 0
1 57 MET QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 MET QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 58 SER QB 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.133 0 0
1 59 ARG QG 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 60 PRO QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LEU QB 15 no 95.0 28.1 4.478 15.916 11.438 11 2 yes 3.734 37 40
1 61 LEU QD 1 no 100.0 41.1 9.562 23.269 13.708 21 6 yes 4.416 20 20
1 62 ILE QG 9 no 100.0 100.0 1.556 1.556 0.000 13 0 no 0.030 0 0
1 63 HIS QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ASN QD 16 no 100.0 99.1 0.722 0.729 0.007 11 5 no 0.218 0 0
1 68 TYR QB 42 no 100.0 100.0 0.884 0.884 0.000 5 0 no 0.000 0 0
1 69 GLU QB 7 no 100.0 99.9 1.786 1.788 0.002 16 3 no 0.181 0 0
1 69 GLU QG 27 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.040 0 0
1 70 ASP QB 19 no 100.0 100.0 2.083 2.083 0.000 10 0 no 0.010 0 0
1 71 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 72 TYR QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.001 0 0
1 74 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.003 0 0
1 75 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 76 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 ASN QD 20 no 100.0 100.0 0.488 0.488 0.000 10 2 no 0.003 0 0
1 77 MET QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 MET QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 78 TYR QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 79 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ASN QD 61 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 83 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 83 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 84 VAL QG 21 no 100.0 0.0 0.000 0.212 0.212 10 4 yes 1.509 2 3
1 85 TYR QB 8 no 100.0 100.0 3.422 3.422 0.000 13 0 no 0.019 0 0
1 89 VAL QG 2 no 90.0 0.0 0.000 66.680 66.680 20 6 yes 5.447 142 163
1 94 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 95 GLN QB 40 no 100.0 99.9 0.389 0.390 0.000 6 1 no 0.053 0 0
1 95 GLN QE 43 no 100.0 100.0 1.825 1.825 0.000 5 2 no 0.012 0 0
1 95 GLN QG 31 no 100.0 100.0 0.500 0.500 0.000 7 1 no 0.023 0 0
1 96 ASN QB 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 97 ASN QB 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 PHE QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 100 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 102 CYS QB 23 no 100.0 17.6 2.558 14.530 11.972 9 2 yes 3.288 20 20
1 103 VAL QG 4 no 100.0 45.4 58.441 128.742 70.300 18 2 yes 5.030 100 104
1 104 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.014 0 0
1 104 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 105 ILE QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 107 VAL QG 36 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 108 LYS QB 24 no 100.0 100.0 1.873 1.873 0.000 8 0 no 0.000 0 0
1 108 LYS QG 13 no 100.0 100.0 2.071 2.071 0.000 11 0 no 0.060 0 0
1 109 GLN QB 11 no 100.0 100.0 2.208 2.208 0.000 12 2 no 0.013 0 0
1 109 GLN QE 26 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.017 0 0
1 110 HIS QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.045 0 0
1 117 PHE QB 49 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.093 0 0
1 119 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.016 0 0
1 121 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 LYS QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 LYS QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 125 MET QB 34 no 0.0 0.0 0.000 2.456 2.456 6 0 yes 2.701 11 26
1 127 ARG QB 33 no 100.0 100.0 0.131 0.131 0.000 6 0 no 0.008 0 0
1 127 ARG QG 46 no 100.0 0.0 0.000 0.879 0.879 4 0 yes 1.829 7 18
1 128 VAL QG 5 yes 90.0 21.0 5.890 28.090 22.201 17 0 yes 3.093 110 172
1 130 GLU QB 30 no 75.0 49.7 0.964 1.937 0.974 7 0 yes 1.797 8 9
1 131 GLN QB 32 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.260 0 0
1 131 GLN QG 18 no 100.0 48.3 3.382 6.996 3.614 10 0 yes 1.829 30 53
1 136 GLN QG 59 no 100.0 0.0 0.000 0.212 0.212 4 4 no 0.000 0 0
1 137 TYR QB 14 yes 100.0 20.2 25.314 125.378 100.065 11 2 yes 6.507 120 138
1 140 GLU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 141 SER QB 17 no 40.0 1.2 0.331 28.708 28.377 10 0 yes 4.448 59 66
1 142 GLN QB 22 no 100.0 98.7 0.314 0.319 0.004 9 2 no 0.292 0 0
1 142 GLN QE 90 no 100.0 0.0 0.000 0.004 0.004 2 2 no 0.292 0 0
1 142 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 TYR QB 10 no 100.0 20.3 6.027 29.753 23.726 12 2 yes 4.223 43 54
1 145 TYR QB 28 no 20.0 0.0 0.000 36.285 36.285 8 4 yes 2.708 62 78
1 146 GLN QB 62 no 0.0 0.0 0.000 0.127 0.127 2 0 no 0.563 0 4
1 146 GLN QG 44 no 0.0 0.0 0.000 0.319 0.319 4 0 yes 0.848 0 13
stop_
save_
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