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 |
|
|
525821 |
2liu   |
17906 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2liu
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 103
_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 0.509
_Stereo_assign_list.Total_e_high_states 377.195
_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 3 LEU QB 74 no 100.0 99.6 0.835 0.838 0.003 9 1 no 0.078 0 0
1 3 LEU QD 87 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.075 0 0
1 6 ARG QB 79 no 100.0 99.4 0.952 0.958 0.006 8 2 no 0.071 0 0
1 6 ARG QG 55 no 100.0 99.9 1.114 1.115 0.001 13 2 no 0.072 0 0
1 12 PRO QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 80 no 100.0 100.0 0.669 0.669 0.000 7 0 no 0.026 0 0
1 12 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 13 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 15 ASN QB 84 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.101 0 0
1 15 ASN QD 88 no 100.0 99.5 1.082 1.087 0.005 5 0 no 0.083 0 0
1 16 GLN QB 94 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 18 ASN QB 59 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.068 0 0
1 19 LEU QB 65 no 100.0 99.9 1.736 1.739 0.002 11 2 no 0.075 0 0
1 19 LEU QD 49 no 0.0 0.0 0.000 0.003 0.003 14 4 no 0.072 0 0
1 21 GLU QG 11 no 100.0 99.7 2.038 2.045 0.007 25 8 no 0.078 0 0
1 22 ILE QG 57 no 100.0 99.9 4.455 4.461 0.006 12 2 no 0.085 0 0
1 23 LYS QB 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.029 0 0
1 23 LYS QD 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QG 23 no 100.0 100.0 6.292 6.293 0.001 20 3 no 0.070 0 0
1 24 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 VAL QG 2 no 100.0 99.9 51.908 51.940 0.032 41 12 no 0.098 0 0
1 26 LEU QB 62 no 100.0 99.6 1.137 1.142 0.005 11 0 no 0.068 0 0
1 27 LYS QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QD 8 no 100.0 99.9 9.769 9.780 0.011 25 4 no 0.068 0 0
1 27 LYS QG 33 no 100.0 100.0 5.654 5.655 0.001 17 0 no 0.062 0 0
1 28 GLN QB 50 no 100.0 99.9 7.435 7.442 0.007 14 6 no 0.073 0 0
1 28 GLN QG 32 no 100.0 99.7 1.716 1.720 0.004 18 4 no 0.067 0 0
1 29 GLN QB 35 no 100.0 99.9 4.403 4.408 0.005 17 1 no 0.075 0 0
1 29 GLN QE 48 no 100.0 99.9 2.369 2.372 0.003 14 2 no 0.093 0 0
1 29 GLN QG 19 no 100.0 99.9 4.669 4.673 0.005 21 6 no 0.066 0 0
1 30 LEU QB 44 no 100.0 100.0 4.182 4.183 0.001 14 0 no 0.071 0 0
1 32 GLU QB 47 no 100.0 99.8 2.808 2.813 0.006 14 2 no 0.065 0 0
1 32 GLU QG 40 no 100.0 99.4 2.462 2.477 0.015 15 2 no 0.101 0 0
1 34 LEU QB 52 no 100.0 100.0 4.663 4.664 0.002 13 0 no 0.062 0 0
1 37 GLU QB 64 no 100.0 99.9 3.965 3.968 0.003 11 1 no 0.060 0 0
1 37 GLU QG 63 no 100.0 99.9 5.959 5.963 0.003 11 1 no 0.062 0 0
1 38 GLU QG 70 no 95.0 0.0 0.000 0.003 0.003 10 2 no 0.067 0 0
1 39 SER QB 86 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.078 0 0
1 40 GLU QB 81 no 100.0 100.0 3.058 3.059 0.001 7 2 no 0.067 0 0
1 41 ILE QG 30 no 100.0 99.8 5.558 5.570 0.013 18 1 no 0.095 0 0
1 43 GLU QB 42 no 100.0 99.9 1.800 1.802 0.002 15 5 no 0.060 0 0
1 43 GLU QG 14 no 100.0 99.8 3.780 3.789 0.009 24 5 no 0.082 0 0
1 44 ASP QB 78 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.063 0 0
1 45 GLN QB 21 no 100.0 99.7 1.522 1.527 0.005 20 0 no 0.093 0 0
1 45 GLN QG 92 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.062 0 0
1 46 LYS QB 29 no 100.0 100.0 1.549 1.549 0.000 19 2 no 0.045 0 0
1 46 LYS QG 27 no 100.0 100.0 2.972 2.973 0.001 20 5 no 0.060 0 0
1 47 PHE QB 13 no 100.0 99.9 4.975 4.981 0.006 24 4 no 0.070 0 0
1 49 ASP QB 58 no 100.0 0.0 0.000 0.003 0.003 12 4 no 0.073 0 0
1 50 LEU QB 34 no 100.0 100.0 6.601 6.602 0.002 17 1 no 0.057 0 0
1 51 GLY QA 85 no 100.0 99.6 0.910 0.913 0.003 6 2 no 0.062 0 0
1 52 LEU QB 10 no 100.0 99.8 2.300 2.304 0.005 25 7 no 0.071 0 0
1 53 ASP QB 69 no 100.0 0.0 0.000 0.008 0.008 10 2 no 0.079 0 0
1 54 SER QB 61 no 100.0 99.7 1.177 1.181 0.004 11 0 no 0.072 0 0
1 55 ILE QG 73 no 100.0 99.5 0.936 0.941 0.005 9 0 no 0.060 0 0
1 56 VAL QG 3 no 100.0 100.0 33.485 33.498 0.014 39 10 no 0.123 0 0
1 57 GLY QA 6 no 100.0 99.8 3.278 3.283 0.005 27 7 no 0.061 0 0
1 58 VAL QG 67 no 100.0 0.0 0.000 0.010 0.010 10 0 no 0.096 0 0
1 59 GLU QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.020 0 0
1 59 GLU QG 7 no 100.0 99.8 2.851 2.857 0.007 26 6 no 0.074 0 0
1 60 TRP QB 12 no 100.0 99.6 2.572 2.582 0.011 25 9 no 0.086 0 0
1 65 ASN QB 46 no 100.0 99.9 2.883 2.887 0.004 14 2 no 0.085 0 0
1 65 ASN QD 28 no 100.0 99.8 6.020 6.031 0.011 20 6 no 0.081 0 0
1 66 GLN QB 54 no 100.0 99.9 3.195 3.199 0.004 13 2 no 0.078 0 0
1 66 GLN QG 26 no 100.0 99.7 1.511 1.515 0.004 20 4 no 0.084 0 0
1 68 TYR QB 37 no 100.0 99.6 3.174 3.185 0.011 16 0 no 0.085 0 0
1 69 ASN QB 38 no 100.0 98.2 1.200 1.223 0.023 16 2 no 0.110 0 0
1 69 ASN QD 103 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.069 0 0
1 70 LEU QB 25 no 100.0 99.7 1.020 1.022 0.003 20 4 no 0.073 0 0
1 71 ASN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.057 0 0
1 72 LEU QB 20 no 100.0 100.0 10.687 10.692 0.005 21 10 no 0.073 0 0
1 72 LEU QD 1 no 100.0 99.9 33.621 33.645 0.024 49 19 no 0.101 0 0
1 73 LYS QB 22 no 100.0 99.0 1.159 1.171 0.012 20 2 no 0.078 0 0
1 73 LYS QD 77 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.046 0 0
1 73 LYS QG 39 no 100.0 99.7 0.977 0.980 0.003 15 0 no 0.080 0 0
1 76 LYS QB 16 no 100.0 99.8 5.119 5.131 0.012 24 9 no 0.086 0 0
1 76 LYS QD 41 no 100.0 99.7 4.549 4.564 0.015 15 5 no 0.117 0 0
1 76 LYS QE 31 no 0.0 0.0 0.000 0.012 0.012 18 4 no 0.086 0 0
1 77 LEU QB 45 no 100.0 100.0 4.411 4.411 0.000 14 2 no 0.055 0 0
1 78 TYR QB 83 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.082 0 0
1 79 ASP QB 24 no 100.0 99.3 1.135 1.143 0.008 20 4 no 0.090 0 0
1 80 TYR QB 66 no 100.0 99.9 1.187 1.189 0.002 11 3 no 0.064 0 0
1 81 PRO QB 76 no 100.0 100.0 3.393 3.393 0.000 8 2 no 0.060 0 0
1 81 PRO QD 53 no 100.0 99.9 3.064 3.066 0.003 13 2 no 0.074 0 0
1 81 PRO QG 75 no 100.0 99.9 2.228 2.229 0.001 9 2 no 0.061 0 0
1 83 LEU QB 15 no 100.0 99.9 1.587 1.588 0.002 24 8 no 0.074 0 0
1 83 LEU QD 5 no 100.0 0.0 0.000 0.005 0.005 30 4 no 0.102 0 0
1 84 LEU QB 43 no 100.0 99.8 4.391 4.398 0.007 15 6 no 0.070 0 0
1 84 LEU QD 4 no 100.0 99.9 28.660 28.677 0.017 33 15 no 0.096 0 0
1 85 GLU QG 9 no 100.0 99.8 6.185 6.196 0.011 25 6 no 0.079 0 0
1 86 LEU QB 17 no 100.0 99.9 5.742 5.748 0.007 22 4 no 0.079 0 0
1 86 LEU QD 18 no 100.0 100.0 11.284 11.284 0.000 22 6 no 0.000 0 0
1 88 GLY QA 56 no 100.0 100.0 2.564 2.565 0.001 12 2 no 0.074 0 0
1 89 TYR QB 72 no 100.0 99.8 1.534 1.538 0.003 9 0 no 0.079 0 0
1 90 ILE QG 51 no 100.0 99.9 6.426 6.433 0.007 13 0 no 0.085 0 0
1 93 ILE QG 60 no 100.0 99.7 2.201 2.207 0.006 11 0 no 0.072 0 0
1 94 LEU QB 36 no 100.0 99.8 3.987 3.995 0.008 16 0 no 0.080 0 0
1 95 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 96 SER QB 82 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.068 0 0
1 97 GLN QB 71 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.068 0 0
1 97 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 GLN QG 98 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 98 GLY QA 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.051 0 0
stop_
save_
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