NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
515187 |
2lf6   |
17739 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lf6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 108
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.506
_Stereo_assign_list.Total_e_high_states 347.371
_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 4 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 47 no 100.0 100.0 0.850 0.850 0.000 14 3 no 0.035 0 0
1 5 LEU QD 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 7 SER QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ARG QB 52 no 100.0 99.9 2.686 2.687 0.002 13 1 no 0.153 0 0
1 10 LEU QB 75 no 100.0 99.9 0.272 0.272 0.000 9 4 no 0.044 0 0
1 10 LEU QD 43 no 100.0 100.0 0.242 0.242 0.000 15 4 no 0.000 0 0
1 12 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 21 ASN QD 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 22 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 22 GLN QG 50 no 0.0 0.0 0.000 0.014 0.014 14 4 no 0.265 0 0
1 24 ASN QB 40 no 100.0 99.9 3.101 3.105 0.004 16 5 no 0.142 0 0
1 24 ASN QD 42 no 95.0 99.5 0.188 0.189 0.001 15 4 no 0.091 0 0
1 25 GLU QB 73 no 100.0 99.1 0.574 0.579 0.005 9 3 no 0.221 0 0
1 25 GLU QG 33 no 100.0 97.7 1.263 1.292 0.029 17 5 no 0.276 0 0
1 27 LEU QB 21 no 100.0 99.4 2.427 2.442 0.015 21 7 no 0.164 0 0
1 27 LEU QD 1 no 100.0 99.9 30.158 30.176 0.018 70 29 no 0.170 0 0
1 28 ARG QD 100 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.089 0 0
1 28 ARG QG 39 no 100.0 99.9 3.676 3.681 0.004 16 4 no 0.176 0 0
1 29 ARG QD 51 no 15.0 82.4 0.046 0.056 0.010 14 7 no 0.213 0 0
1 29 ARG QG 29 no 100.0 99.6 2.613 2.624 0.011 18 7 no 0.251 0 0
1 30 LEU QB 13 no 100.0 99.9 1.758 1.760 0.002 30 14 no 0.102 0 0
1 30 LEU QD 5 no 100.0 99.9 20.133 20.148 0.015 50 21 no 0.182 0 0
1 32 GLN QB 56 no 100.0 100.0 0.846 0.846 0.000 12 3 no 0.000 0 0
1 32 GLN QE 81 no 100.0 99.9 2.144 2.147 0.003 8 4 no 0.113 0 0
1 32 GLN QG 55 no 100.0 99.9 0.530 0.531 0.000 13 4 no 0.056 0 0
1 33 GLU QB 34 no 100.0 99.1 1.085 1.095 0.010 17 6 no 0.182 0 0
1 33 GLU QG 15 no 100.0 98.9 0.829 0.838 0.009 25 9 no 0.184 0 0
1 34 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 VAL QG 9 no 100.0 99.9 25.941 25.965 0.024 44 18 no 0.227 0 0
1 36 ASP QB 49 no 100.0 99.6 0.455 0.456 0.002 14 4 no 0.133 0 0
1 37 MET QB 25 no 100.0 100.0 1.651 1.652 0.000 19 6 no 0.053 0 0
1 37 MET QG 23 no 100.0 99.7 0.935 0.939 0.003 19 4 no 0.165 0 0
1 39 ARG QB 68 no 100.0 99.4 0.193 0.194 0.001 10 3 no 0.134 0 0
1 39 ARG QD 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 ARG QG 80 no 95.0 99.9 0.714 0.714 0.000 8 2 no 0.085 0 0
1 40 LEU QB 45 no 100.0 99.7 2.259 2.265 0.006 15 11 no 0.136 0 0
1 40 LEU QD 3 no 100.0 99.8 13.002 13.025 0.022 57 27 no 0.164 0 0
1 41 ARG QB 62 no 100.0 100.0 0.495 0.495 0.000 11 5 no 0.000 0 0
1 41 ARG QG 26 no 100.0 99.1 0.712 0.718 0.007 19 9 no 0.180 0 0
1 44 LEU QB 19 no 100.0 99.2 1.188 1.198 0.010 22 8 no 0.156 0 0
1 44 LEU QD 7 no 100.0 100.0 14.493 14.497 0.004 48 21 no 0.108 0 0
1 45 GLY QA 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QB 70 no 75.0 100.0 0.406 0.406 0.000 9 0 no 0.000 0 0
1 48 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 LEU QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 PRO QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.000 0 0
1 55 PRO QB 35 no 100.0 99.6 0.811 0.814 0.003 17 11 no 0.110 0 0
1 55 PRO QG 90 no 100.0 100.0 1.908 1.908 0.000 5 2 no 0.000 0 0
1 56 PRO QB 83 no 100.0 100.0 0.713 0.713 0.000 7 3 no 0.000 0 0
1 56 PRO QD 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 56 PRO QG 74 no 100.0 99.8 1.534 1.536 0.002 9 4 no 0.095 0 0
1 57 ASP QB 88 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.110 0 0
1 58 LEU QB 30 no 100.0 100.0 2.547 2.547 0.000 18 8 no 0.000 0 0
1 58 LEU QD 10 no 100.0 99.9 9.699 9.709 0.010 40 20 no 0.136 0 0
1 59 ARG QB 53 no 90.0 100.0 0.050 0.050 0.000 13 2 no 0.000 0 0
1 59 ARG QD 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 ARG QG 31 no 95.0 100.0 0.321 0.321 0.000 17 4 no 0.011 0 0
1 60 ARG QB 58 no 100.0 100.0 0.881 0.881 0.000 11 3 no 0.054 0 0
1 60 ARG QG 38 no 100.0 99.7 1.644 1.649 0.005 16 3 no 0.158 0 0
1 62 LEU QB 14 no 100.0 100.0 1.477 1.478 0.001 27 13 no 0.070 0 0
1 62 LEU QD 4 no 100.0 100.0 11.745 11.745 0.000 50 21 no 0.071 0 0
1 63 GLU QB 46 no 100.0 99.0 4.624 4.669 0.045 14 2 no 0.289 0 0
1 63 GLU QG 24 no 100.0 100.0 0.124 0.124 0.000 19 6 no 0.011 0 0
1 64 SER QB 72 no 100.0 96.4 1.031 1.070 0.038 9 2 no 0.289 0 0
1 65 VAL QG 8 no 100.0 100.0 15.213 15.215 0.002 46 14 no 0.094 0 0
1 66 GLY QA 67 no 100.0 100.0 0.177 0.177 0.000 10 3 no 0.000 0 0
1 67 ILE QG 32 no 100.0 100.0 2.968 2.968 0.000 17 5 no 0.000 0 0
1 68 ASN QB 57 no 85.0 92.7 0.187 0.201 0.015 12 4 no 0.163 0 0
1 68 ASN QD 71 no 100.0 99.0 0.598 0.604 0.006 9 2 no 0.139 0 0
1 69 PRO QB 87 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 69 PRO QD 82 no 100.0 0.0 0.000 0.007 0.007 8 6 no 0.202 0 0
1 70 PHE QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 ILE QG 76 no 75.0 98.2 0.172 0.176 0.003 9 6 no 0.131 0 0
1 72 PRO QB 79 no 90.0 99.8 0.243 0.244 0.000 8 2 no 0.050 0 0
1 72 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 72 PRO QG 66 no 95.0 99.3 0.841 0.846 0.006 10 2 no 0.164 0 0
1 73 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 LEU QD 12 no 100.0 99.9 13.962 13.983 0.021 31 10 no 0.272 0 0
1 76 SER QB 69 no 100.0 0.0 0.000 0.012 0.012 10 4 no 0.124 0 0
1 77 LEU QD 27 no 100.0 99.9 17.786 17.800 0.014 18 4 no 0.124 0 0
1 78 VAL QG 18 no 100.0 100.0 5.396 5.396 0.000 22 4 no 0.027 0 0
1 79 ASP QB 78 no 100.0 100.0 1.387 1.388 0.001 8 2 no 0.073 0 0
1 80 HIS QB 61 no 100.0 88.5 0.085 0.096 0.011 11 4 no 0.217 0 0
1 81 PRO QB 93 no 75.0 100.0 0.182 0.182 0.000 4 0 no 0.000 0 0
1 81 PRO QG 60 no 100.0 97.6 0.188 0.192 0.005 11 4 no 0.134 0 0
1 82 VAL QG 11 no 100.0 100.0 10.109 10.111 0.002 34 6 no 0.081 0 0
1 83 LEU QB 59 no 100.0 99.8 1.334 1.336 0.003 11 4 no 0.116 0 0
1 83 LEU QD 16 no 100.0 99.8 19.593 19.624 0.031 24 8 no 0.272 0 0
1 84 ASN QD 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 85 PHE QB 37 no 100.0 100.0 1.527 1.527 0.000 16 3 no 0.001 0 0
1 86 SER QB 22 no 100.0 100.0 0.599 0.599 0.000 20 5 no 0.000 0 0
1 89 LEU QB 20 no 100.0 99.1 0.679 0.685 0.006 22 10 no 0.115 0 0
1 89 LEU QD 2 no 100.0 100.0 52.011 52.020 0.009 69 31 no 0.170 0 0
1 90 ASN QB 65 no 100.0 100.0 0.534 0.534 0.000 10 2 no 0.000 0 0
1 90 ASN QD 63 no 100.0 99.3 0.157 0.158 0.001 10 0 no 0.071 0 0
1 91 ARG QB 48 no 100.0 100.0 2.007 2.007 0.000 14 4 no 0.008 0 0
1 91 ARG QD 54 no 70.0 85.4 0.019 0.022 0.003 13 3 no 0.104 0 0
1 91 ARG QG 36 no 100.0 99.9 1.730 1.731 0.001 16 2 no 0.085 0 0
1 92 MET QB 28 no 35.0 95.7 0.002 0.002 0.000 18 6 no 0.027 0 0
1 92 MET QG 17 no 100.0 100.0 1.589 1.589 0.001 23 7 no 0.063 0 0
1 93 LEU QB 44 no 100.0 99.8 0.549 0.550 0.001 15 5 no 0.101 0 0
1 93 LEU QD 6 no 100.0 100.0 18.067 18.070 0.003 49 20 no 0.127 0 0
1 96 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 96 ARG QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLN QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, June 1, 2024 3:28:01 PM GMT (wattos1)