NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
573291 |
2m4i   |
19007 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4i
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 56
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 26.8
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 36.371
_Stereo_assign_list.Total_e_high_states 179.446
_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 LYS QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 LYS QB 51 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.208 0 0
1 9 GLN QE 50 no 100.0 0.0 0.000 0.457 0.457 2 0 yes 1.507 4 11
1 11 TYR QD 19 no 60.0 26.6 6.787 25.542 18.755 5 0 yes 4.543 60 67
1 11 TYR QE 56 no 60.0 0.3 0.017 6.180 6.163 1 0 yes 4.111 13 15
1 12 VAL QG 3 no 100.0 100.0 4.862 4.862 0.000 12 1 no 0.000 0 0
1 15 LYS QB 49 no 100.0 0.0 0.000 0.027 0.027 2 0 no 0.524 0 1
1 19 ASN QB 48 no 100.0 0.0 0.000 0.096 0.096 2 0 yes 1.021 1 3
1 21 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 23 LEU QD 1 no 100.0 96.3 14.365 14.919 0.554 19 2 yes 1.484 5 9
1 25 LEU QD 33 no 70.0 97.9 0.098 0.100 0.002 3 1 no 0.199 0 0
1 32 ASP QB 47 no 0.0 0.0 0.000 0.010 0.010 2 0 no 0.228 0 0
1 34 LEU QD 6 no 15.0 4.5 0.011 0.255 0.243 9 0 yes 1.538 2 3
1 35 LEU QD 10 no 95.0 91.9 3.044 3.314 0.269 6 0 yes 1.526 2 5
1 36 ASP QB 28 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.069 0 0
1 38 LEU QB 27 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.306 0 0
1 38 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QB 45 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.324 0 0
1 42 LEU QD 18 no 100.0 99.6 1.072 1.077 0.005 5 0 no 0.237 0 0
1 44 ILE QG 26 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.279 0 0
1 47 TYR QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 TYR QD 17 no 100.0 96.8 27.970 28.898 0.929 5 0 yes 2.291 5 9
1 47 TYR QE 55 no 100.0 99.1 3.807 3.840 0.033 1 0 no 0.633 0 1
1 53 GLN QE 25 no 100.0 0.0 0.000 0.072 0.072 4 0 no 0.656 0 3
1 54 LYS QB 24 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.489 0 0
1 55 ILE QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 VAL QG 4 no 100.0 97.6 0.689 0.706 0.017 10 0 no 0.446 0 0
1 59 VAL QG 16 no 100.0 99.9 3.821 3.826 0.005 5 0 no 0.307 0 0
1 61 LEU QD 15 no 95.0 94.6 3.634 3.840 0.206 5 0 no 0.827 0 9
1 63 ASN QB 12 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.253 0 0
1 63 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 65 PHE QD 54 no 30.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 66 LEU QD 11 no 90.0 69.1 3.524 5.099 1.575 6 1 yes 2.408 10 10
1 67 TYR QD 32 no 55.0 55.5 3.043 5.484 2.441 3 1 yes 2.803 21 32
1 67 TYR QE 53 no 65.0 75.2 1.041 1.384 0.343 1 0 yes 1.977 10 10
1 71 GLU QB 42 no 100.0 0.0 0.000 0.013 0.013 2 0 no 0.510 0 1
1 72 GLU QB 41 no 100.0 0.0 0.000 0.091 0.091 2 0 no 0.978 0 2
1 73 GLN QB 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 LEU QD 8 no 100.0 100.0 5.168 5.168 0.000 8 0 no 0.011 0 0
1 76 GLU QB 29 no 100.0 0.0 0.000 0.275 0.275 4 2 no 0.415 0 0
1 77 LEU QD 5 no 90.0 94.1 17.754 18.870 1.116 10 2 yes 1.814 11 14
1 81 LYS QB 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASP QB 40 no 100.0 0.0 0.000 0.014 0.014 2 0 no 0.373 0 0
1 84 LEU QD 14 no 100.0 99.8 0.544 0.545 0.001 5 0 no 0.119 0 0
1 85 PHE QD 13 no 95.0 93.7 22.953 24.496 1.542 5 0 yes 3.391 4 5
1 85 PHE QE 39 no 95.0 93.4 11.091 11.881 0.790 2 0 yes 3.535 2 2
1 86 VAL QG 2 no 100.0 100.0 3.564 3.564 0.000 14 0 no 0.000 0 0
1 87 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 89 ILE QG 7 no 0.0 0.0 0.000 0.040 0.040 8 0 no 0.708 0 1
1 90 ASP QB 20 no 100.0 0.0 0.000 0.165 0.165 4 0 yes 1.060 1 4
1 92 GLU QB 37 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.148 0 0
1 93 VAL QG 9 no 100.0 99.8 4.215 4.223 0.008 6 0 no 0.285 0 0
1 97 LYS QB 36 no 100.0 0.0 0.000 0.034 0.034 2 0 no 0.239 0 0
1 98 GLU QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 GLN QE 34 no 100.0 0.0 0.000 0.035 0.035 2 0 no 0.644 0 2
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 12:45:44 PM GMT (wattos1)