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 |
|
|
583255 |
2mja   |
19713 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mja
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 20
_Stereo_assign_list.Total_e_low_states 0.414
_Stereo_assign_list.Total_e_high_states 225.620
_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 1 MET QB 105 no 100.0 99.9 5.308 5.313 0.005 4 2 no 0.097 0 0
1 1 MET QG 103 no 100.0 99.9 4.719 4.723 0.004 4 1 no 0.080 0 0
1 2 LEU QB 33 no 100.0 99.9 2.898 2.900 0.002 15 6 no 0.101 0 0
1 2 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 3 MET QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
1 3 MET QG 17 no 100.0 99.4 5.372 5.406 0.034 18 3 no 0.181 0 0
1 4 ILE QG 62 no 100.0 100.0 0.374 0.374 0.000 9 2 no 0.000 0 0
1 7 PHE QB 19 no 100.0 100.0 5.922 5.924 0.002 18 5 no 0.104 0 0
1 9 ASN QB 41 no 100.0 99.9 2.154 2.155 0.001 13 6 no 0.063 0 0
1 10 PRO QB 125 no 100.0 99.5 0.273 0.274 0.001 2 0 no 0.081 0 0
1 10 PRO QD 87 no 100.0 100.0 0.261 0.261 0.000 6 4 no 0.000 0 0
1 10 PRO QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 ARG QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.047 0 0
1 14 GLN QB 127 no 100.0 100.0 0.864 0.865 0.000 2 1 no 0.044 0 0
1 14 GLN QG 98 no 100.0 100.0 2.005 2.005 0.000 4 0 no 0.020 0 0
1 16 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 17 VAL QG 56 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.204 0 0
1 18 ASP QB 97 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.135 0 0
1 19 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 MET QG 76 no 100.0 0.0 0.000 0.026 0.026 6 0 no 0.317 0 0
1 23 GLN QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 GLN QE 102 no 100.0 100.0 1.392 1.392 0.000 4 1 no 0.000 0 0
1 23 GLN QG 83 no 100.0 100.0 2.769 2.769 0.000 6 1 no 0.014 0 0
1 25 VAL QG 1 no 100.0 99.9 10.668 10.676 0.008 37 13 no 0.151 0 0
1 26 ILE QG 82 no 100.0 100.0 2.091 2.091 0.000 6 1 no 0.015 0 0
1 27 LEU QB 11 no 100.0 100.0 3.932 3.934 0.002 20 7 no 0.068 0 0
1 27 LEU QD 27 no 0.0 0.0 0.000 0.001 0.001 16 6 no 0.071 0 0
1 29 ILE QG 52 no 100.0 100.0 5.076 5.077 0.001 10 2 no 0.054 0 0
1 30 GLN QB 21 no 100.0 100.0 1.774 1.774 0.000 17 4 no 0.037 0 0
1 30 GLN QG 44 no 100.0 100.0 0.768 0.768 0.000 11 2 no 0.033 0 0
1 31 GLN QB 95 no 100.0 100.0 1.116 1.116 0.000 4 0 no 0.026 0 0
1 31 GLN QG 75 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.079 0 0
1 35 SER QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 55 no 0.0 0.0 0.000 0.005 0.005 10 4 no 0.152 0 0
1 37 VAL QG 46 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.016 0 0
1 38 TRP QB 69 no 100.0 99.6 3.944 3.961 0.017 7 2 no 0.180 0 0
1 39 LEU QB 39 no 100.0 100.0 1.484 1.484 0.000 14 5 no 0.000 0 0
1 39 LEU QD 3 no 100.0 100.0 18.634 18.642 0.008 35 12 no 0.124 0 0
1 41 ASP QB 51 no 100.0 100.0 1.053 1.053 0.000 10 2 no 0.022 0 0
1 42 GLU QB 50 no 100.0 99.8 3.013 3.020 0.007 10 2 no 0.124 0 0
1 44 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.022 0 0
1 44 GLN QG 57 no 0.0 0.0 0.000 0.001 0.001 10 6 no 0.088 0 0
1 46 GLU QB 121 no 100.0 100.0 0.509 0.509 0.000 2 0 no 0.000 0 0
1 46 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
1 47 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.058 0 0
1 48 VAL QG 6 no 100.0 0.0 0.000 0.004 0.004 26 10 no 0.089 0 0
1 49 ARG QB 81 no 100.0 99.6 1.444 1.450 0.006 6 1 no 0.085 0 0
1 49 ARG QD 16 no 100.0 100.0 1.723 1.723 0.000 18 3 no 0.026 0 0
1 49 ARG QG 74 no 100.0 100.0 2.474 2.475 0.000 6 0 no 0.024 0 0
1 51 GLU QB 30 no 100.0 100.0 4.158 4.158 0.000 15 2 no 0.033 0 0
1 51 GLU QG 12 no 100.0 99.1 0.635 0.641 0.006 19 2 no 0.166 0 0
1 52 LEU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 9 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.010 0 0
1 55 PHE QB 58 no 100.0 99.8 1.840 1.843 0.004 9 0 no 0.123 0 0
1 56 LEU QD 64 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.012 0 0
1 57 GLU QB 111 no 100.0 100.0 0.464 0.464 0.000 3 1 no 0.000 0 0
1 57 GLU QG 23 no 100.0 100.0 1.471 1.471 0.000 16 5 no 0.025 0 0
1 58 ASN QB 26 no 100.0 99.7 2.758 2.767 0.009 16 6 no 0.132 0 0
1 61 ASP QB 35 no 100.0 99.9 2.226 2.228 0.001 14 1 no 0.099 0 0
1 62 LEU QB 36 no 100.0 99.6 2.646 2.657 0.010 14 3 no 0.171 0 0
1 62 LEU QD 85 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.132 0 0
1 63 GLU QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
2 1 MET QB 104 no 100.0 99.9 5.493 5.497 0.005 4 2 no 0.099 0 0
2 1 MET QG 101 no 100.0 99.9 4.724 4.728 0.004 4 1 no 0.078 0 0
2 2 LEU QB 32 no 100.0 100.0 2.372 2.373 0.001 15 6 no 0.056 0 0
2 2 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
2 3 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 3 MET QG 15 no 100.0 99.3 5.383 5.419 0.036 18 3 no 0.188 0 0
2 4 ILE QG 61 no 100.0 100.0 0.378 0.378 0.000 9 2 no 0.000 0 0
2 7 PHE QB 18 no 100.0 100.0 5.826 5.827 0.001 18 4 no 0.043 0 0
2 9 ASN QB 40 no 100.0 99.9 2.260 2.261 0.002 13 6 no 0.071 0 0
2 9 ASN QD 119 no 100.0 100.0 0.352 0.352 0.000 2 0 no 0.003 0 0
2 10 PRO QB 118 no 100.0 99.6 0.287 0.288 0.001 2 0 no 0.064 0 0
2 10 PRO QD 86 no 100.0 100.0 0.271 0.271 0.000 6 4 no 0.000 0 0
2 10 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 11 ARG QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 12 VAL QG 28 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.043 0 0
2 14 GLN QB 126 no 100.0 99.8 1.073 1.074 0.002 2 1 no 0.083 0 0
2 14 GLN QG 91 no 100.0 100.0 1.956 1.956 0.000 4 0 no 0.016 0 0
2 16 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 17 VAL QG 54 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.130 0 0
2 18 ASP QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 19 TYR QB 89 no 100.0 100.0 1.404 1.404 0.000 4 0 no 0.000 0 0
2 20 MET QG 72 no 100.0 0.0 0.000 0.023 0.023 6 0 no 0.310 0 0
2 23 GLN QB 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 23 GLN QE 100 no 100.0 100.0 1.446 1.446 0.000 4 1 no 0.000 0 0
2 23 GLN QG 80 no 100.0 100.0 2.702 2.702 0.000 6 1 no 0.012 0 0
2 25 VAL QG 2 no 100.0 99.9 10.682 10.692 0.009 36 11 no 0.166 0 0
2 26 ILE QG 79 no 100.0 100.0 2.039 2.039 0.000 6 1 no 0.000 0 0
2 27 LEU QB 10 no 100.0 99.9 4.173 4.176 0.002 20 7 no 0.066 0 0
2 27 LEU QD 25 no 100.0 0.0 0.000 0.001 0.001 16 6 no 0.061 0 0
2 29 ILE QG 47 no 100.0 100.0 5.643 5.645 0.002 10 1 no 0.083 0 0
2 30 GLN QB 20 no 100.0 100.0 1.881 1.881 0.000 17 4 no 0.015 0 0
2 30 GLN QG 43 no 100.0 100.0 0.739 0.739 0.000 11 2 no 0.024 0 0
2 31 GLN QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 31 GLN QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
2 35 SER QB 60 no 100.0 100.0 1.387 1.387 0.001 9 2 no 0.054 0 0
2 36 ASP QB 53 no 100.0 0.0 0.000 0.005 0.005 10 4 no 0.145 0 0
2 37 VAL QG 45 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.146 0 0
2 38 TRP QB 68 no 100.0 99.6 3.963 3.977 0.015 7 2 no 0.162 0 0
2 39 LEU QB 38 no 100.0 100.0 1.523 1.523 0.000 14 5 no 0.000 0 0
2 39 LEU QD 4 no 100.0 99.9 18.784 18.805 0.021 35 13 no 0.166 0 0
2 41 ASP QB 49 no 100.0 100.0 1.050 1.050 0.000 10 2 no 0.057 0 0
2 42 GLU QB 48 no 100.0 99.6 3.060 3.071 0.011 10 2 no 0.166 0 0
2 44 GLN QB 106 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.015 0 0
2 44 GLN QG 42 no 0.0 0.0 0.000 0.003 0.003 12 8 no 0.155 0 0
2 46 GLU QB 114 no 100.0 100.0 0.497 0.497 0.000 2 0 no 0.000 0 0
2 46 GLU QG 65 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.004 0 0
2 47 ARG QD 7 no 100.0 99.4 3.817 3.839 0.022 24 11 no 0.169 0 0
2 48 VAL QG 5 no 100.0 0.0 0.000 0.005 0.005 26 10 no 0.126 0 0
2 49 ARG QB 78 no 100.0 99.6 1.430 1.436 0.006 6 1 no 0.089 0 0
2 49 ARG QD 14 no 100.0 100.0 1.628 1.628 0.000 18 3 no 0.018 0 0
2 49 ARG QG 70 no 100.0 100.0 2.472 2.472 0.000 6 0 no 0.018 0 0
2 51 GLU QB 31 no 100.0 100.0 3.860 3.860 0.000 15 4 no 0.043 0 0
2 51 GLU QG 13 no 100.0 99.2 0.569 0.573 0.004 19 4 no 0.151 0 0
2 52 LEU QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 52 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.020 0 0
2 55 PHE QB 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 56 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 57 GLU QB 110 no 100.0 100.0 0.466 0.466 0.000 3 1 no 0.000 0 0
2 57 GLU QG 22 no 100.0 100.0 1.576 1.577 0.000 16 5 no 0.030 0 0
2 58 ASN QB 24 no 100.0 99.7 2.811 2.820 0.010 16 6 no 0.125 0 0
2 61 ASP QB 34 no 100.0 99.9 2.215 2.217 0.002 14 1 no 0.097 0 0
2 62 LEU QB 37 no 100.0 99.4 2.752 2.768 0.016 14 4 no 0.178 0 0
2 62 LEU QD 84 no 100.0 0.0 0.000 0.005 0.005 6 2 no 0.125 0 0
2 63 GLU QG 59 no 65.0 81.6 0.050 0.061 0.011 9 1 no 0.159 0 0
stop_
save_
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