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 |
|
|
585117 |
2mwm   |
25342 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 18.9
_Stereo_assign_list.Deassign_count 14
_Stereo_assign_list.Deassign_percentage 37.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.436
_Stereo_assign_list.Total_e_high_states 167.075
_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 9 LEU QD 37 no 50.0 90.6 0.115 0.127 0.012 1 0 no 0.448 0 0
1 11 TYR QD 21 no 100.0 100.0 13.310 13.314 0.003 9 2 no 0.094 0 0
1 15 GLY QA 35 yes 100.0 98.7 0.110 0.112 0.001 2 2 no 0.075 0 0
1 25 ASN QD 11 yes 100.0 93.5 1.489 1.593 0.104 15 2 no 0.826 0 2
1 33 LEU QD 5 no 55.0 24.2 1.355 5.601 4.246 20 5 yes 2.452 32 74
1 36 VAL QG 20 no 95.0 86.5 10.659 12.321 1.662 9 1 yes 1.488 18 22
1 38 VAL QG 4 no 100.0 99.9 15.339 15.352 0.013 20 0 no 0.116 0 0
1 41 GLY QA 34 no 95.0 99.9 0.333 0.333 0.000 2 0 no 0.055 0 0
1 55 LEU QD 12 no 60.0 13.5 0.390 2.892 2.502 15 6 yes 2.019 20 32
1 59 GLN QE 17 yes 100.0 99.5 1.261 1.267 0.006 11 6 no 0.087 0 0
1 61 ASN QD 26 no 70.0 65.3 0.358 0.548 0.190 7 3 yes 1.309 1 3
1 68 GLN QE 29 no 75.0 41.8 0.078 0.186 0.108 6 2 no 0.856 0 4
1 69 LEU QD 25 no 90.0 89.7 0.454 0.506 0.052 7 1 no 0.483 0 0
1 71 ASN QD 32 no 100.0 99.8 0.596 0.597 0.001 4 0 no 0.079 0 0
1 75 ASN QD 27 no 70.0 87.3 0.838 0.960 0.122 6 1 no 0.849 0 3
1 76 ASN QD 16 no 100.0 92.2 0.110 0.119 0.009 11 3 no 0.097 0 0
1 79 LEU QD 8 no 45.0 8.3 0.696 8.382 7.686 17 4 yes 2.401 53 88
1 83 GLY QA 13 no 100.0 94.3 1.495 1.586 0.091 14 2 no 0.768 0 3
1 86 VAL QG 1 no 90.0 85.1 26.053 30.599 4.547 33 10 yes 2.311 16 30
1 89 GLY QA 23 yes 100.0 43.8 0.754 1.721 0.968 8 5 no 0.455 0 0
1 99 LEU QD 9 no 70.0 37.4 1.071 2.861 1.790 16 0 yes 1.423 20 60
1 101 GLN QE 24 yes 95.0 93.1 0.811 0.871 0.060 7 1 no 0.985 0 1
1 104 ASN QD 28 no 80.0 84.9 1.011 1.190 0.179 6 2 no 0.708 0 2
1 107 GLY QA 33 no 50.0 26.5 0.006 0.022 0.016 3 0 no 0.506 0 1
1 109 VAL QG 15 no 100.0 99.9 4.911 4.918 0.007 11 0 no 0.119 0 0
1 117 GLY QA 31 no 85.0 82.4 0.043 0.052 0.009 4 0 no 0.344 0 0
1 119 ASN QD 19 no 95.0 95.1 0.736 0.774 0.038 10 4 no 0.455 0 0
1 123 TYR QD 30 no 60.0 64.2 1.450 2.258 0.807 6 3 yes 1.780 5 5
1 124 VAL QG 7 no 100.0 95.3 17.267 18.122 0.855 18 4 yes 1.964 5 6
1 128 ASN QD 18 no 70.0 47.3 0.072 0.152 0.080 10 4 yes 1.068 1 2
1 133 GLY QA 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 134 LEU QD 6 no 70.0 57.3 2.830 4.939 2.109 20 6 yes 2.582 39 68
1 135 ASN QD 22 yes 100.0 95.5 1.330 1.393 0.063 9 3 no 0.444 0 0
1 136 VAL QG 10 no 65.0 74.1 7.376 9.950 2.574 16 1 yes 1.446 16 45
1 138 GLY QA 14 yes 100.0 57.2 0.842 1.471 0.629 12 3 no 0.068 0 0
1 139 VAL QG 3 no 70.0 77.9 6.209 7.969 1.760 21 6 yes 2.055 16 24
1 146 VAL QG 2 no 70.0 73.9 8.881 12.016 3.135 21 3 yes 2.531 22 30
stop_
save_
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