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 |
|
|
569020 |
2lt3   |
15977 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lt3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 104
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.0
_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 0.843
_Stereo_assign_list.Total_e_high_states 151.714
_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 VAL QG 49 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 9 LEU QD 27 no 100.0 0.0 0.000 0.005 0.005 12 2 no 0.125 0 0
1 11 GLU QB 48 no 100.0 99.3 0.819 0.824 0.006 8 1 no 0.101 0 0
1 11 GLU QG 63 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.065 0 0
1 13 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.062 0 0
1 14 SER QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLU QB 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.047 0 0
1 18 VAL QG 9 no 100.0 0.0 0.000 0.004 0.004 18 2 no 0.093 0 0
1 20 GLN QE 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 20 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
1 21 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 TYR QB 46 no 100.0 100.0 2.577 2.578 0.001 8 0 no 0.052 0 0
1 25 LEU QB 22 no 100.0 99.8 3.621 3.628 0.008 13 3 no 0.126 0 0
1 25 LEU QD 28 no 0.0 0.0 0.000 0.004 0.004 12 4 no 0.071 0 0
1 26 LYS QB 52 no 100.0 100.0 1.366 1.366 0.000 7 0 no 0.000 0 0
1 27 GLU QB 42 no 100.0 100.0 1.267 1.267 0.000 9 2 no 0.036 0 0
1 28 LYS QB 54 no 100.0 99.8 0.815 0.817 0.002 7 1 no 0.079 0 0
1 28 LYS QE 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 LYS QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 29 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ILE QG 33 no 100.0 99.4 2.022 2.034 0.012 11 3 no 0.116 0 0
1 32 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 33 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 37 TRP QB 16 no 100.0 100.0 2.648 2.648 0.001 14 0 no 0.055 0 0
1 39 ARG QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 TYR QB 45 no 100.0 100.0 1.011 1.011 0.000 8 0 no 0.008 0 0
1 42 ARG QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 43 GLU QB 51 no 100.0 99.9 2.939 2.941 0.002 7 0 no 0.075 0 0
1 43 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.095 0 0
1 44 TYR QB 12 no 100.0 100.0 3.363 3.363 0.000 16 3 no 0.072 0 0
1 45 MET QB 61 no 100.0 100.0 0.890 0.890 0.000 6 1 no 0.013 0 0
1 45 MET QG 30 no 100.0 100.0 3.278 3.279 0.001 11 0 no 0.049 0 0
1 47 LYS QB 38 no 100.0 100.0 1.813 1.813 0.000 10 4 no 0.036 0 0
1 48 ILE QG 40 no 100.0 98.8 2.641 2.674 0.033 9 1 no 0.233 0 0
1 51 GLY QA 104 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 53 VAL QG 4 no 100.0 99.8 11.232 11.258 0.026 30 5 no 0.167 0 0
1 54 PHE QB 39 no 100.0 99.9 4.204 4.207 0.004 9 0 no 0.088 0 0
1 56 ILE QG 8 no 100.0 99.9 4.235 4.241 0.006 21 6 no 0.075 0 0
1 58 GLU QB 35 no 100.0 94.2 0.730 0.774 0.045 10 0 no 0.327 0 0
1 58 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.037 0 0
1 59 VAL QG 3 no 100.0 99.6 5.711 5.731 0.020 31 6 no 0.322 0 0
1 60 LEU QB 13 no 100.0 99.9 3.313 3.317 0.004 15 0 no 0.116 0 0
1 60 LEU QD 1 no 100.0 100.0 18.166 18.167 0.001 36 2 no 0.055 0 0
1 61 ARG QB 6 no 100.0 99.6 5.035 5.057 0.022 23 5 no 0.278 0 0
1 61 ARG QD 19 no 100.0 99.8 1.822 1.825 0.003 14 4 no 0.076 0 0
1 61 ARG QG 26 no 100.0 100.0 2.330 2.330 0.000 12 1 no 0.039 0 0
1 62 ASP QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 63 LEU QB 20 no 100.0 100.0 1.665 1.665 0.000 13 1 no 0.055 0 0
1 63 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.041 0 0
1 64 TYR QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 65 LEU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QD 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 LEU QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 LEU QD 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.016 0 0
1 69 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 70 LYS QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 71 ASP QB 90 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.123 0 0
1 72 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 73 SER QB 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PHE QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 GLY QA 66 yes 100.0 99.9 0.529 0.530 0.000 5 2 no 0.040 0 0
1 76 GLU QB 18 no 100.0 100.0 1.564 1.565 0.001 14 3 no 0.053 0 0
1 77 ARG QB 43 no 100.0 69.0 1.181 1.711 0.530 9 3 no 0.066 0 0
1 77 ARG QD 32 no 100.0 100.0 0.551 0.551 0.000 11 2 no 0.005 0 0
1 78 LYS QB 53 no 100.0 100.0 2.356 2.356 0.000 7 1 no 0.000 0 0
1 78 LYS QE 56 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 78 LYS QG 69 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 79 MET QG 14 no 100.0 100.0 3.068 3.069 0.001 15 1 no 0.085 0 0
1 80 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 80 LEU QD 7 no 100.0 0.0 0.000 0.001 0.001 22 10 no 0.067 0 0
1 81 ASP QB 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 84 ARG QB 41 no 100.0 99.6 1.844 1.852 0.008 9 2 no 0.123 0 0
1 84 ARG QD 50 no 100.0 0.0 0.000 0.004 0.004 8 4 no 0.112 0 0
1 85 SER QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 LEU QB 10 no 100.0 100.0 2.746 2.746 0.000 17 5 no 0.007 0 0
1 86 LEU QD 79 no 100.0 0.0 0.000 0.002 0.002 4 2 no 0.101 0 0
1 87 LEU QB 34 no 100.0 99.6 3.027 3.038 0.011 10 0 no 0.155 0 0
1 87 LEU QD 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 89 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 91 LEU QB 21 no 100.0 99.8 3.346 3.353 0.006 13 2 no 0.150 0 0
1 91 LEU QD 5 no 100.0 100.0 13.908 13.909 0.001 29 4 no 0.065 0 0
1 92 SER QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 93 LEU QB 31 no 100.0 99.9 3.165 3.168 0.004 11 1 no 0.091 0 0
1 93 LEU QD 47 no 100.0 99.7 1.097 1.101 0.003 8 1 no 0.107 0 0
1 96 ASP QB 65 no 100.0 99.8 0.402 0.403 0.001 5 0 no 0.028 0 0
1 97 CYS QB 68 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.043 0 0
1 98 SER QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 99 GLU QB 36 no 100.0 99.7 1.994 2.001 0.007 10 1 no 0.109 0 0
1 99 GLU QG 29 no 100.0 100.0 1.609 1.610 0.001 11 0 no 0.039 0 0
1 101 GLU QG 67 no 100.0 99.4 1.397 1.406 0.009 4 0 no 0.114 0 0
1 102 ILE QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 103 GLU QB 25 no 100.0 97.6 1.006 1.030 0.025 12 1 no 0.226 0 0
1 103 GLU QG 55 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.093 0 0
1 105 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 106 LEU QB 11 no 100.0 100.0 4.354 4.355 0.001 16 2 no 0.064 0 0
1 106 LEU QD 2 no 100.0 100.0 10.343 10.348 0.005 33 7 no 0.100 0 0
1 107 LYS QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 109 ILE QG 23 no 100.0 100.0 1.039 1.039 0.000 12 0 no 0.041 0 0
1 110 PHE QB 37 no 100.0 99.8 0.833 0.835 0.002 10 2 no 0.100 0 0
1 111 ASN QB 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.118 0 0
1 112 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.040 0 0
stop_
save_
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