NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
589601 |
2n1m   |
25567 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n1m
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 9
_Stereo_assign_list.Swap_percentage 25.0
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 47.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 66.651
_Stereo_assign_list.Total_e_high_states 175.346
_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 7 LEU QD 5 no 55.0 33.7 4.160 12.332 8.172 25 8 yes 2.819 56 98
1 9 LEU QD 15 no 65.0 74.3 7.157 9.633 2.476 14 5 yes 2.350 65 97
1 15 GLY QA 34 no 50.0 97.7 0.050 0.051 0.001 2 2 no 0.080 0 0
1 25 ASN QD 9 yes 100.0 91.1 0.726 0.797 0.071 17 3 yes 1.072 1 1
1 33 LEU QD 22 no 60.0 48.0 4.096 8.532 4.437 12 5 yes 2.485 22 28
1 36 VAL QG 12 no 70.0 55.4 8.110 14.629 6.519 15 1 yes 2.889 40 50
1 38 VAL QG 11 no 100.0 99.9 5.093 5.100 0.007 15 0 no 0.127 0 0
1 55 LEU QD 23 no 55.0 27.0 0.425 1.574 1.149 12 6 yes 2.455 8 14
1 59 GLN QE 31 yes 100.0 96.8 0.292 0.302 0.010 5 4 no 0.095 0 0
1 61 ASN QD 36 no 55.0 100.0 0.081 0.081 0.000 1 0 no 0.000 0 0
1 68 GLN QE 25 no 100.0 91.9 1.879 2.044 0.165 9 2 no 0.946 0 3
1 69 LEU QD 33 no 95.0 98.0 0.553 0.564 0.011 3 1 no 0.436 0 0
1 71 ASN QD 30 no 100.0 99.9 1.987 1.989 0.002 5 1 no 0.083 0 0
1 75 ASN QD 29 no 65.0 77.9 0.843 1.083 0.240 5 1 yes 1.823 6 11
1 76 ASN QD 21 no 85.0 63.1 0.532 0.843 0.311 12 4 yes 1.532 3 5
1 79 LEU QD 6 no 60.0 20.1 2.398 11.923 9.524 24 6 yes 3.570 48 85
1 81 LEU QD 8 no 50.0 27.3 0.999 3.664 2.665 19 3 yes 2.320 14 25
1 83 GLY QA 14 yes 100.0 99.6 2.982 2.993 0.011 14 1 no 0.215 0 0
1 86 VAL QG 1 no 65.0 40.3 9.509 23.587 14.078 38 10 yes 2.677 135 198
1 89 GLY QA 27 yes 100.0 26.0 1.708 6.565 4.856 7 4 no 0.106 0 0
1 98 LEU QD 13 yes 90.0 87.8 1.562 1.779 0.217 15 5 yes 1.089 1 6
1 99 LEU QD 2 no 55.0 35.5 3.263 9.196 5.933 26 2 yes 2.177 47 67
1 101 GLN QE 18 yes 90.0 79.9 0.347 0.434 0.087 13 4 yes 1.215 1 1
1 104 ASN QD 28 yes 100.0 99.4 0.252 0.253 0.002 6 2 no 0.097 0 0
1 107 GLY QA 32 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.074 0 0
1 109 VAL QG 16 no 100.0 100.0 3.241 3.243 0.002 13 1 no 0.119 0 0
1 119 ASN QD 20 no 75.0 46.0 0.384 0.834 0.451 12 3 no 0.086 0 0
1 124 VAL QG 7 no 100.0 99.9 20.266 20.285 0.019 22 4 no 0.152 0 0
1 128 ASN QD 26 no 65.0 63.2 0.081 0.128 0.047 9 5 no 0.152 0 0
1 133 GLY QA 35 no 100.0 98.6 0.063 0.064 0.001 1 0 no 0.456 0 0
1 134 LEU QD 10 no 55.0 60.0 3.976 6.625 2.649 16 3 yes 2.427 45 68
1 135 ASN QD 17 yes 100.0 94.3 0.973 1.032 0.058 13 4 no 0.633 0 1
1 136 VAL QG 19 no 80.0 77.6 5.126 6.604 1.478 12 1 yes 1.575 13 24
1 138 GLY QA 24 yes 100.0 51.6 0.157 0.304 0.147 11 2 no 0.083 0 0
1 139 VAL QG 3 no 80.0 83.2 4.205 5.054 0.849 26 8 yes 1.432 4 20
1 146 VAL QG 4 no 100.0 100.0 11.219 11.224 0.005 25 2 no 0.097 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 7:18:41 PM GMT (wattos1)