NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
569330 |
2lxe   |
18672 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lxe
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 118
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 48.087
_Stereo_assign_list.Total_e_high_states 331.191
_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 16 PRO QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLY QA 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 ILE QG 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 SER QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 GLY QA 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 LEU QD 105 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.185 0 0
1 30 SER QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 VAL QG 47 no 100.0 100.0 2.687 2.687 0.000 8 0 no 0.009 0 0
1 32 GLU QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 33 SER QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 34 ASP QB 42 no 100.0 100.0 1.250 1.250 0.000 9 0 no 0.000 0 0
1 38 GLN QG 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 39 GLN QE 102 no 100.0 100.0 2.330 2.330 0.000 2 0 no 0.056 0 0
1 39 GLN QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 MET QB 64 no 100.0 100.0 1.747 1.747 0.000 5 0 no 0.011 0 0
1 41 MET QG 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 LEU QB 30 no 100.0 100.0 5.306 5.306 0.000 11 0 no 0.008 0 0
1 42 LEU QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 45 LYS QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 45 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 45 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.026 0 0
1 46 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QB 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 47 GLU QG 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 48 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 49 VAL QG 1 no 100.0 100.0 10.525 10.525 0.001 33 5 no 0.055 0 0
1 50 LEU QB 54 no 100.0 100.0 1.135 1.135 0.000 7 3 no 0.000 0 0
1 50 LEU QD 50 no 100.0 100.0 2.665 2.665 0.000 8 5 no 0.004 0 0
1 51 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 51 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 53 LEU QB 32 no 100.0 100.0 2.861 2.862 0.001 11 2 no 0.114 0 0
1 53 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.017 0 0
1 54 GLU QB 94 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.190 0 0
1 54 GLU QG 71 no 0.0 0.0 0.000 0.010 0.010 4 0 no 0.434 0 0
1 55 ARG QB 40 no 100.0 100.0 0.682 0.682 0.000 10 3 no 0.000 0 0
1 55 ARG QD 21 no 100.0 99.5 0.332 0.333 0.002 14 8 no 0.058 0 0
1 55 ARG QG 20 no 100.0 100.0 3.542 3.542 0.000 14 5 no 0.005 0 0
1 57 ARG QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.058 0 0
1 57 ARG QD 41 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.114 0 0
1 58 GLN QB 22 no 100.0 99.9 4.694 4.696 0.003 13 3 no 0.191 0 0
1 58 GLN QE 45 no 100.0 99.7 1.370 1.375 0.005 9 4 no 0.205 0 0
1 58 GLN QG 39 no 100.0 99.9 0.924 0.925 0.001 10 3 no 0.085 0 0
1 59 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 59 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 60 ASP QB 116 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 ILE QG 28 no 100.0 100.0 3.626 3.626 0.000 12 3 no 0.020 0 0
1 62 PRO QB 70 no 100.0 100.0 0.769 0.769 0.000 4 0 no 0.034 0 0
1 62 PRO QD 11 no 100.0 99.0 2.011 2.032 0.021 17 8 no 0.215 0 0
1 62 PRO QG 65 no 100.0 100.0 1.659 1.659 0.000 5 3 no 0.000 0 0
1 64 GLU QB 81 no 100.0 100.0 1.974 1.974 0.000 4 1 no 0.000 0 0
1 64 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LYS QB 19 no 100.0 100.0 3.146 3.146 0.000 14 2 no 0.022 0 0
1 65 LYS QD 14 no 100.0 100.0 0.608 0.608 0.000 16 7 no 0.025 0 0
1 65 LYS QE 58 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.069 0 0
1 65 LYS QG 3 no 100.0 100.0 3.352 3.352 0.001 23 6 no 0.045 0 0
1 67 MET QB 56 no 100.0 100.0 0.689 0.689 0.000 7 4 no 0.025 0 0
1 67 MET QG 10 no 100.0 100.0 1.822 1.822 0.000 17 7 no 0.007 0 0
1 68 PRO QB 86 no 100.0 100.0 0.571 0.571 0.000 3 1 no 0.000 0 0
1 68 PRO QD 9 no 100.0 100.0 1.252 1.252 0.000 17 7 no 0.049 0 0
1 68 PRO QG 85 no 100.0 100.0 1.584 1.584 0.000 3 1 no 0.000 0 0
1 69 VAL QG 5 no 100.0 100.0 12.939 12.939 0.000 19 5 no 0.044 0 0
1 70 LEU QB 23 no 100.0 99.9 5.930 5.935 0.005 13 4 no 0.122 0 0
1 70 LEU QD 48 no 100.0 0.0 0.000 0.023 0.023 8 2 no 0.193 0 0
1 71 MET QB 115 no 100.0 0.0 0.000 0.001 0.001 2 2 no 0.072 0 0
1 71 MET QG 92 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.109 0 0
1 72 LYS QB 51 no 100.0 99.7 0.909 0.912 0.002 7 0 no 0.151 0 0
1 72 LYS QG 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QB 24 no 100.0 99.9 2.822 2.824 0.002 13 5 no 0.077 0 0
1 73 LEU QD 6 no 100.0 100.0 6.141 6.143 0.002 17 3 no 0.086 0 0
1 74 LEU QB 18 no 100.0 100.0 4.277 4.277 0.001 15 8 no 0.072 0 0
1 74 LEU QD 2 no 100.0 0.0 0.000 0.048 0.048 32 12 no 0.230 0 0
1 75 GLU QG 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 76 GLU QB 69 no 100.0 99.4 0.669 0.674 0.004 4 0 no 0.225 0 0
1 79 GLY QA 17 no 100.0 97.7 2.223 2.275 0.052 15 6 no 0.289 0 0
1 80 ASN QB 37 no 100.0 100.0 4.736 4.737 0.000 10 2 no 0.035 0 0
1 80 ASN QD 33 no 100.0 100.0 2.256 2.256 0.000 11 4 no 0.035 0 0
1 81 TRP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 83 TYR QB 13 no 100.0 87.9 2.443 2.780 0.337 16 7 no 0.573 0 18
1 83 TYR QD 44 no 55.0 17.2 3.242 18.834 15.592 9 4 yes 2.684 45 63
1 83 TYR QE 55 no 55.0 18.0 2.802 15.565 12.763 7 4 yes 2.861 27 49
1 84 ILE QG 16 no 65.0 2.9 0.438 14.935 14.497 15 6 yes 3.831 27 27
1 85 LYS QB 8 no 100.0 56.6 5.594 9.889 4.295 17 5 no 0.141 0 0
1 85 LYS QD 27 no 100.0 100.0 5.749 5.749 0.000 12 3 no 0.034 0 0
1 85 LYS QE 82 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.101 0 0
1 85 LYS QG 43 no 100.0 100.0 1.419 1.419 0.000 9 3 no 0.000 0 0
1 86 LEU QB 35 no 100.0 82.0 1.791 2.183 0.392 10 1 yes 1.539 2 9
1 86 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 88 ASN QB 53 no 100.0 100.0 0.729 0.729 0.000 7 1 no 0.000 0 0
1 88 ASN QD 25 no 100.0 100.0 2.422 2.422 0.000 13 8 no 0.010 0 0
1 89 TYR QB 83 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 89 TYR QD 15 yes 100.0 100.0 55.525 55.528 0.003 15 6 no 0.111 0 0
1 89 TYR QE 12 yes 100.0 100.0 34.158 34.160 0.002 16 7 no 0.054 0 0
1 92 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LEU QD 4 no 100.0 100.0 13.844 13.846 0.002 22 7 no 0.058 0 0
1 93 VAL QG 26 no 100.0 100.0 3.599 3.599 0.000 12 3 no 0.022 0 0
1 94 ASP QB 31 no 100.0 100.0 0.368 0.368 0.000 11 2 no 0.000 0 0
1 97 TYR QB 34 no 100.0 100.0 2.600 2.600 0.000 10 1 no 0.003 0 0
1 97 TYR QD 52 no 100.0 100.0 17.699 17.699 0.000 7 1 no 0.011 0 0
1 97 TYR QE 84 no 100.0 100.0 5.495 5.495 0.000 3 1 no 0.000 0 0
1 99 VAL QG 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 GLU QB 38 no 100.0 99.7 3.011 3.019 0.008 10 3 no 0.146 0 0
1 100 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 102 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.004 0 0
1 103 ASN QB 59 no 100.0 99.9 0.602 0.602 0.001 6 2 no 0.103 0 0
1 103 ASN QD 7 no 100.0 100.0 7.710 7.710 0.000 17 5 no 0.012 0 0
1 104 LYS QB 66 no 100.0 99.4 0.343 0.345 0.002 4 0 no 0.184 0 0
1 104 LYS QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 104 LYS QE 113 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.012 0 0
1 105 GLN QE 36 no 100.0 100.0 3.509 3.509 0.000 10 2 no 0.027 0 0
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 5:31:20 PM GMT (wattos1)