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 |
|
|
494357 |
2l6e   |
17307 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2l6e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 107
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.8
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 4.7
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.461
_Stereo_assign_list.Total_e_high_states 79.710
_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 23 SER QB 103 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.119 0 0
1 25 LEU QB 43 no 100.0 99.1 0.385 0.389 0.003 6 0 no 0.102 0 0
1 25 LEU QD 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 26 ASP QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 27 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 ARG QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QD 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.004 0 0
1 29 GLN QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 29 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.065 0 0
1 29 GLN QG 26 no 100.0 100.0 1.557 1.557 0.000 8 0 no 0.024 0 0
1 31 PRO QD 47 no 100.0 99.6 0.989 0.992 0.004 5 0 no 0.110 0 0
1 31 PRO QG 40 no 100.0 100.0 1.856 1.856 0.000 6 0 no 0.000 0 0
1 33 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 33 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.042 0 0
1 34 PRO QB 74 no 95.0 99.9 0.560 0.561 0.001 4 0 no 0.078 0 0
1 34 PRO QD 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QG 97 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.104 0 0
1 35 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ARG QD 96 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 37 ASP QB 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.007 0 0
1 38 TYR QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 VAL QG 8 no 100.0 97.8 1.074 1.099 0.025 16 1 no 0.208 0 0
1 40 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 41 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 41 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 42 PHE QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TYR QB 11 no 100.0 88.6 0.395 0.446 0.051 12 2 no 0.156 0 0
1 44 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.009 0 0
1 44 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 46 LEU QD 7 no 65.0 67.8 1.818 2.680 0.862 18 8 yes 2.421 13 13
1 47 ARG QB 32 no 90.0 86.2 0.028 0.032 0.004 7 0 no 0.327 0 0
1 47 ARG QD 44 no 100.0 97.7 0.890 0.911 0.021 6 2 no 0.461 0 0
1 47 ARG QG 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QB 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 GLU QG 13 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.048 0 0
1 50 GLN QB 91 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 SER QB 37 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.143 0 0
1 53 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLN QG 67 yes 80.0 97.0 0.248 0.256 0.008 4 0 no 0.371 0 0
1 54 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 GLU QG 36 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.095 0 0
1 55 VAL QG 15 no 85.0 95.6 2.051 2.145 0.094 11 0 no 0.781 0 2
1 56 LYS QD 89 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 56 LYS QE 88 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.163 0 0
1 56 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASN QB 14 no 85.0 87.0 1.752 2.015 0.263 11 0 yes 1.514 3 3
1 57 ASN QD 107 no 45.0 42.2 0.047 0.110 0.064 1 0 no 0.927 0 2
1 61 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 19 no 70.0 5.6 0.002 0.028 0.026 10 0 no 0.243 0 0
1 63 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.003 0 0
1 63 LEU QD 3 no 70.0 96.6 10.260 10.616 0.356 22 6 no 0.782 0 11
1 64 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 64 LEU QD 12 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.119 0 0
1 65 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 66 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QE 106 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 66 GLN QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.044 0 0
1 67 ASN QB 16 no 100.0 99.9 2.015 2.017 0.001 11 2 no 0.075 0 0
1 69 ASN QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.088 0 0
1 70 PRO QB 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PRO QD 61 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.132 0 0
1 70 PRO QG 78 no 100.0 100.0 0.849 0.849 0.000 3 0 no 0.000 0 0
1 71 ASP QB 60 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.165 0 0
1 72 CYS QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LYS QB 22 no 100.0 100.0 1.135 1.135 0.000 9 0 no 0.040 0 0
1 73 LYS QE 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.054 0 0
1 73 LYS QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ILE QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 76 LEU QB 10 no 100.0 100.0 0.729 0.729 0.000 14 6 no 0.011 0 0
1 76 LEU QD 1 no 100.0 100.0 28.795 28.798 0.003 36 8 no 0.110 0 0
1 77 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QD 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 77 LYS QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 LEU QB 9 no 100.0 100.0 1.058 1.058 0.000 14 4 no 0.000 0 0
1 79 LEU QD 2 no 95.0 0.0 0.000 0.023 0.023 22 4 no 0.210 0 0
1 80 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.018 0 0
1 81 PRO QB 54 no 100.0 99.9 1.245 1.246 0.001 4 0 no 0.057 0 0
1 81 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.018 0 0
1 81 PRO QG 53 no 100.0 100.0 1.043 1.044 0.000 4 0 no 0.032 0 0
1 85 LEU QB 23 yes 100.0 99.9 0.482 0.483 0.001 9 2 no 0.097 0 0
1 85 LEU QD 4 yes 100.0 99.9 4.696 4.701 0.005 20 5 no 0.122 0 0
1 86 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 86 GLU QG 84 no 10.0 28.6 0.000 0.001 0.001 2 0 no 0.107 0 0
1 87 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 87 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 88 MET QB 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 MET QG 105 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.015 0 0
1 89 MET QB 31 no 100.0 99.5 0.542 0.544 0.002 7 0 no 0.155 0 0
1 89 MET QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 92 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 93 GLN QB 50 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.185 0 0
1 93 GLN QG 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 95 VAL QG 33 no 60.0 19.5 0.187 0.956 0.769 6 0 yes 1.264 11 14
1 98 PRO QD 82 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.091 0 0
2 5 ASP QB 18 no 100.0 0.0 0.000 1.294 1.294 10 0 yes 1.980 9 13
2 6 LEU QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 6 LEU QD 5 no 90.0 88.3 3.637 4.120 0.483 18 3 yes 1.517 3 10
2 7 LEU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
2 7 LEU QD 6 no 95.0 98.9 4.924 4.979 0.055 18 4 no 0.838 0 1
2 9 TYR QB 17 no 100.0 0.0 0.000 0.001 0.001 11 3 no 0.059 0 0
2 10 TYR QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 12 LYS QB 80 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.167 0 0
2 13 LYS QB 79 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.161 0 0
stop_
save_
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