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 |
|
|
605274 |
2n73   |
25791 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n73
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 127
_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 45
_Stereo_assign_list.Total_e_low_states 0.386
_Stereo_assign_list.Total_e_high_states 142.134
_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 2 GLN QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLN QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 GLN QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 4 LYS QE 38 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.102 0 0
1 4 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 5 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 6 GLN QB 68 no 100.0 99.9 1.865 1.867 0.002 5 0 no 0.150 0 0
1 7 ILE QG 30 no 100.0 99.5 0.323 0.324 0.002 11 0 no 0.060 0 0
1 8 MET QB 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 MET QG 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 LEU QB 34 no 100.0 100.0 0.562 0.562 0.000 11 4 no 0.000 0 0
1 11 LEU QD 1 no 100.0 99.7 51.651 51.793 0.142 68 14 no 0.480 0 0
1 12 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 GLN QE 12 no 100.0 99.9 0.352 0.353 0.000 16 1 no 0.123 0 0
1 14 GLN QG 16 no 100.0 99.8 1.515 1.519 0.003 15 2 no 0.290 0 0
1 17 VAL QG 3 no 100.0 100.0 14.016 14.022 0.006 25 10 no 0.162 0 0
1 18 GLN QB 25 no 100.0 100.0 1.239 1.240 0.000 12 0 no 0.052 0 0
1 18 GLN QE 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 18 GLN QG 27 no 100.0 99.5 0.481 0.483 0.002 12 3 no 0.116 0 0
1 19 PHE QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLN QB 33 no 100.0 99.9 3.667 3.669 0.002 11 3 no 0.122 0 0
1 20 GLN QE 40 no 100.0 99.5 0.841 0.845 0.004 9 5 no 0.162 0 0
1 20 GLN QG 36 no 100.0 100.0 1.514 1.515 0.001 10 1 no 0.150 0 0
1 21 GLN QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 GLN QE 127 no 0.0 0.0 0.000 0.000 0.000 2 2 no 0.078 0 0
1 21 GLN QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 TYR QB 8 no 100.0 99.9 0.667 0.667 0.001 19 4 no 0.095 0 0
1 25 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 25 GLN QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 GLN QB 15 no 100.0 99.9 1.934 1.936 0.002 15 1 no 0.143 0 0
1 26 GLN QE 47 no 100.0 99.3 1.372 1.382 0.009 7 2 no 0.224 0 0
1 26 GLN QG 22 no 100.0 99.9 1.498 1.500 0.002 13 0 no 0.160 0 0
1 27 TYR QB 21 no 100.0 100.0 1.976 1.976 0.000 14 6 no 0.000 0 0
1 28 PRO QB 67 no 100.0 99.9 2.404 2.406 0.002 5 0 no 0.099 0 0
1 28 PRO QD 39 no 100.0 99.8 1.172 1.175 0.002 9 0 no 0.111 0 0
1 30 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 30 ASN QD 70 no 100.0 99.9 2.031 2.033 0.002 5 1 no 0.132 0 0
1 31 TYR QB 96 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.039 0 0
1 32 GLU QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.069 0 0
1 33 GLN QB 7 no 100.0 99.6 1.196 1.201 0.005 20 8 no 0.159 0 0
1 33 GLN QE 26 no 100.0 99.5 1.978 1.988 0.010 12 2 no 0.243 0 0
1 34 GLN QB 24 no 100.0 99.8 1.369 1.372 0.002 12 0 no 0.113 0 0
1 34 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 34 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 GLN QE 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 35 GLN QG 13 no 100.0 99.8 1.684 1.688 0.004 16 2 no 0.141 0 0
1 36 ILE QG 45 no 100.0 100.0 3.015 3.016 0.000 7 0 no 0.060 0 0
1 37 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 37 LEU QD 4 no 0.0 0.0 0.000 0.004 0.004 24 8 no 0.188 0 0
1 38 ILE QG 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 ARG QD 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 39 ARG QG 57 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.125 0 0
1 40 GLN QB 46 no 100.0 100.0 0.486 0.486 0.000 7 1 no 0.000 0 0
1 40 GLN QE 69 no 97.8 99.9 0.588 0.588 0.001 5 1 no 0.152 0 0
1 40 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 41 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.004 0 0
1 41 LEU QD 2 no 0.0 0.0 0.000 0.004 0.004 30 8 no 0.187 0 0
1 42 GLN QB 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.112 0 0
1 42 GLN QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 GLU QB 85 no 100.0 100.0 0.921 0.921 0.000 4 0 no 0.050 0 0
1 43 GLU QG 35 no 100.0 99.7 0.491 0.492 0.001 10 1 no 0.065 0 0
1 44 GLN QB 95 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 44 GLN QE 18 no 100.0 99.9 1.008 1.009 0.001 14 2 no 0.078 0 0
1 44 GLN QG 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 HIS QB 19 no 100.0 100.0 0.464 0.464 0.000 14 5 no 0.000 0 0
1 46 TYR QB 23 no 100.0 99.6 0.595 0.597 0.003 13 3 no 0.132 0 0
1 47 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 48 GLN QB 28 no 100.0 100.0 3.328 3.328 0.000 12 4 no 0.016 0 0
1 48 GLN QE 100 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 48 GLN QG 32 no 100.0 99.9 1.475 1.475 0.001 11 2 no 0.094 0 0
1 49 TYR QB 20 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.011 0 0
1 50 MET QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 11 no 100.0 99.3 0.640 0.645 0.005 16 0 no 0.155 0 0
1 55 GLN QG 41 no 100.0 99.9 1.375 1.377 0.002 8 0 no 0.173 0 0
1 56 VAL QG 9 no 100.0 99.9 21.979 22.004 0.025 18 0 no 0.460 0 0
1 57 GLN QB 116 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.085 0 0
1 57 GLN QE 65 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 57 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 58 LEU QD 10 no 100.0 0.0 0.000 0.002 0.002 18 8 no 0.312 0 0
1 60 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 62 GLN QE 99 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 62 GLN QG 84 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 65 LEU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 LEU QD 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 GLN QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 68 GLN QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
2 7 ARG QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
2 13 MET QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 ASP QB 81 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.462 0 0
2 22 PRO QB 109 no 100.0 100.0 0.660 0.660 0.000 2 0 no 0.053 0 0
2 23 LEU QD 80 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.158 0 0
2 24 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
2 28 GLU QB 107 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 29 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
2 32 GLY QA 98 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
2 33 PRO QD 97 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.008 0 0
2 34 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 41 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 42 LEU QD 54 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.324 0 0
2 45 ILE QG 53 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.133 0 0
2 47 GLU QB 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 51 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.071 0 0
2 52 LEU QD 103 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.284 0 0
2 55 ILE QG 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.058 0 0
2 56 ASP QB 43 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 58 GLU QB 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 58 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
2 59 VAL QG 5 no 0.0 0.0 0.000 0.011 0.011 20 4 no 0.487 0 0
2 62 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 64 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 66 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 67 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
2 68 LEU QB 17 no 100.0 99.3 1.755 1.767 0.011 15 4 no 0.329 0 0
2 68 LEU QD 6 no 100.0 0.0 0.000 0.002 0.002 20 8 no 0.248 0 0
2 69 GLU QB 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
2 69 GLU QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.027 0 0
2 70 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 72 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 73 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 74 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
2 74 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
2 75 HIS QB 31 no 100.0 98.7 5.659 5.733 0.074 11 2 no 0.492 0 0
2 78 VAL QG 71 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.366 0 0
stop_
save_
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