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 |
|
|
405146 |
1x4z   |
11127 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x4z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 138
_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 0.010
_Stereo_assign_list.Total_e_high_states 736.869
_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 10 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 14 ARG QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 14 ARG QG 110 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 15 LEU QB 41 no 100.0 100.0 4.398 4.398 0.000 17 6 no 0.005 0 0
1 15 LEU QD 25 no 100.0 100.0 8.597 8.597 0.000 20 8 no 0.022 0 0
1 16 SER QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 PRO QB 93 no 100.0 100.0 1.909 1.909 0.000 9 4 no 0.016 0 0
1 17 PRO QD 104 no 100.0 100.0 1.016 1.016 0.000 8 5 no 0.000 0 0
1 17 PRO QG 112 no 100.0 100.0 1.465 1.465 0.000 6 3 no 0.018 0 0
1 18 PRO QB 56 no 100.0 100.0 1.336 1.336 0.000 15 6 no 0.000 0 0
1 18 PRO QD 43 no 100.0 100.0 4.112 4.112 0.000 17 7 no 0.010 0 0
1 18 PRO QG 109 no 100.0 100.0 3.699 3.699 0.000 7 5 no 0.012 0 0
1 21 PRO QB 55 no 100.0 100.0 1.736 1.736 0.000 15 6 no 0.009 0 0
1 21 PRO QD 39 no 100.0 100.0 0.739 0.739 0.000 17 2 no 0.000 0 0
1 21 PRO QG 103 no 100.0 100.0 1.952 1.952 0.000 8 5 no 0.000 0 0
1 22 ASP QB 19 no 100.0 100.0 3.911 3.911 0.000 22 9 no 0.004 0 0
1 23 ARG QB 115 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 ARG QD 102 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.004 0 0
1 23 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 PRO QB 34 no 100.0 100.0 5.462 5.462 0.000 18 9 no 0.001 0 0
1 24 PRO QD 30 no 100.0 100.0 4.454 4.454 0.000 19 7 no 0.000 0 0
1 24 PRO QG 18 no 100.0 100.0 3.790 3.790 0.000 23 8 no 0.029 0 0
1 26 ILE QG 80 no 100.0 100.0 0.833 0.833 0.000 10 0 no 0.001 0 0
1 27 SER QB 75 no 100.0 100.0 0.994 0.994 0.000 11 3 no 0.004 0 0
1 30 SER QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 SER QB 28 no 100.0 100.0 4.040 4.040 0.000 19 4 no 0.004 0 0
1 34 VAL QG 5 no 100.0 100.0 59.089 59.089 0.000 44 11 no 0.012 0 0
1 35 TYR QB 74 no 100.0 100.0 2.505 2.505 0.000 11 3 no 0.022 0 0
1 36 VAL QG 3 no 100.0 100.0 53.256 53.256 0.000 56 21 no 0.002 0 0
1 38 TRP QB 49 no 100.0 100.0 1.433 1.433 0.000 16 9 no 0.016 0 0
1 39 ILE QG 67 no 100.0 100.0 1.096 1.096 0.000 13 6 no 0.004 0 0
1 40 PRO QB 64 no 100.0 100.0 0.688 0.688 0.000 13 2 no 0.000 0 0
1 40 PRO QD 24 no 100.0 100.0 0.860 0.860 0.000 20 7 no 0.006 0 0
1 40 PRO QG 46 no 100.0 100.0 1.829 1.829 0.000 16 4 no 0.016 0 0
1 41 ARG QB 66 no 100.0 100.0 0.627 0.627 0.000 13 6 no 0.008 0 0
1 41 ARG QD 45 no 100.0 100.0 0.845 0.845 0.000 16 4 no 0.039 0 0
1 41 ARG QG 61 no 100.0 100.0 0.518 0.518 0.000 14 3 no 0.004 0 0
1 42 GLY QA 63 no 100.0 100.0 0.435 0.435 0.000 14 4 no 0.011 0 0
1 43 ASN QB 23 no 100.0 100.0 1.555 1.555 0.000 20 6 no 0.006 0 0
1 43 ASN QD 99 no 100.0 100.0 0.909 0.909 0.000 8 2 no 0.000 0 0
1 44 GLY QA 52 no 100.0 100.0 0.538 0.538 0.000 15 4 no 0.008 0 0
1 45 GLY QA 92 no 100.0 100.0 1.637 1.637 0.000 9 4 no 0.022 0 0
1 46 PHE QB 15 no 100.0 100.0 1.954 1.954 0.000 26 13 no 0.024 0 0
1 47 PRO QB 116 no 100.0 100.0 1.318 1.318 0.000 5 1 no 0.012 0 0
1 47 PRO QD 72 no 100.0 100.0 2.559 2.559 0.000 12 5 no 0.000 0 0
1 48 ILE QG 29 no 100.0 100.0 0.983 0.983 0.000 19 6 no 0.001 0 0
1 49 GLN QB 70 no 100.0 100.0 1.789 1.789 0.000 12 3 no 0.007 0 0
1 49 GLN QE 59 no 100.0 100.0 0.467 0.467 0.000 15 9 no 0.001 0 0
1 49 GLN QG 51 no 100.0 100.0 0.481 0.481 0.000 15 3 no 0.010 0 0
1 50 SER QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 51 PHE QB 21 no 100.0 100.0 0.755 0.755 0.000 20 5 no 0.005 0 0
1 51 PHE QD 40 no 100.0 100.0 54.068 54.068 0.000 17 3 no 0.025 0 0
1 52 ARG QB 26 no 100.0 99.9 1.686 1.688 0.002 20 12 no 0.128 0 0
1 52 ARG QD 133 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.109 0 0
1 52 ARG QG 108 no 100.0 100.0 1.947 1.947 0.000 7 4 no 0.036 0 0
1 53 VAL QG 2 no 100.0 100.0 63.703 63.703 0.000 56 15 no 0.005 0 0
1 54 GLU QB 33 no 100.0 100.0 0.973 0.973 0.000 18 0 no 0.004 0 0
1 54 GLU QG 85 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.005 0 0
1 55 TYR QB 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 56 LYS QB 111 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 56 LYS QD 50 no 100.0 100.0 1.931 1.931 0.000 15 2 no 0.005 0 0
1 56 LYS QE 132 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 56 LYS QG 65 no 100.0 100.0 2.361 2.361 0.000 13 3 no 0.010 0 0
1 57 LYS QB 68 no 100.0 100.0 0.888 0.888 0.000 12 0 no 0.002 0 0
1 57 LYS QG 79 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.008 0 0
1 58 LEU QD 6 no 100.0 100.0 23.975 23.975 0.000 42 22 no 0.003 0 0
1 59 LYS QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 LYS QB 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 61 VAL QG 84 no 100.0 100.0 4.856 4.856 0.000 10 2 no 0.019 0 0
1 62 GLY QA 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 63 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
1 65 ILE QG 60 no 100.0 100.0 1.239 1.239 0.000 14 0 no 0.003 0 0
1 66 LEU QB 62 no 100.0 100.0 0.207 0.207 0.000 14 4 no 0.010 0 0
1 66 LEU QD 12 no 100.0 100.0 21.706 21.706 0.000 31 12 no 0.027 0 0
1 69 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.004 0 0
1 71 ILE QG 31 no 100.0 100.0 3.077 3.077 0.000 19 8 no 0.000 0 0
1 72 PRO QB 87 no 100.0 100.0 1.449 1.449 0.000 10 5 no 0.000 0 0
1 72 PRO QD 36 no 100.0 100.0 5.408 5.408 0.000 18 11 no 0.012 0 0
1 73 PRO QB 107 no 100.0 100.0 1.081 1.081 0.000 7 2 no 0.008 0 0
1 73 PRO QD 117 no 100.0 100.0 1.016 1.016 0.000 5 3 no 0.000 0 0
1 73 PRO QG 98 no 100.0 100.0 4.054 4.054 0.000 8 2 no 0.004 0 0
1 74 SER QB 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 75 ARG QD 20 no 100.0 100.0 2.971 2.971 0.000 22 10 no 0.001 0 0
1 75 ARG QG 22 no 100.0 100.0 1.868 1.868 0.000 20 6 no 0.012 0 0
1 76 LEU QB 54 no 100.0 100.0 1.858 1.858 0.000 15 6 no 0.000 0 0
1 76 LEU QD 8 no 100.0 100.0 26.399 26.399 0.000 39 16 no 0.005 0 0
1 77 SER QB 37 no 100.0 100.0 0.933 0.933 0.000 17 1 no 0.015 0 0
1 78 VAL QG 7 no 100.0 100.0 35.376 35.376 0.000 39 10 no 0.003 0 0
1 79 GLU QB 73 no 100.0 100.0 1.165 1.165 0.000 11 0 no 0.003 0 0
1 79 GLU QG 17 no 100.0 100.0 1.185 1.185 0.000 23 3 no 0.009 0 0
1 80 ILE QG 48 no 100.0 100.0 0.332 0.332 0.000 16 6 no 0.007 0 0
1 82 GLY QA 134 no 100.0 100.0 0.573 0.573 0.000 3 0 no 0.008 0 0
1 83 LEU QD 11 no 100.0 100.0 27.939 27.939 0.000 32 5 no 0.019 0 0
1 85 LYS QG 38 no 100.0 100.0 1.774 1.774 0.001 17 2 no 0.051 0 0
1 86 GLY QA 82 no 100.0 100.0 2.049 2.049 0.000 10 2 no 0.016 0 0
1 88 SER QB 14 no 100.0 100.0 5.628 5.628 0.000 28 10 no 0.021 0 0
1 89 TYR QB 96 no 100.0 99.7 0.393 0.394 0.001 8 0 no 0.046 0 0
1 90 LYS QB 47 no 100.0 100.0 0.730 0.730 0.000 16 6 no 0.008 0 0
1 90 LYS QD 78 no 100.0 100.0 0.822 0.822 0.000 11 7 no 0.007 0 0
1 90 LYS QE 105 no 100.0 0.0 0.000 0.000 0.000 8 8 no 0.009 0 0
1 91 PHE QB 57 no 100.0 100.0 1.752 1.752 0.000 15 8 no 0.000 0 0
1 92 ARG QB 106 no 100.0 100.0 1.261 1.261 0.000 7 0 no 0.048 0 0
1 92 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 92 ARG QG 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 93 VAL QG 1 no 100.0 100.0 65.004 65.004 0.000 60 35 no 0.007 0 0
1 94 ARG QB 53 no 100.0 100.0 4.661 4.661 0.000 15 5 no 0.006 0 0
1 94 ARG QD 35 no 100.0 99.9 1.248 1.249 0.001 18 11 no 0.067 0 0
1 94 ARG QG 89 no 100.0 100.0 0.889 0.889 0.000 9 0 no 0.000 0 0
1 96 LEU QB 81 no 100.0 100.0 0.911 0.911 0.000 10 2 no 0.000 0 0
1 96 LEU QD 10 no 100.0 100.0 26.490 26.490 0.000 34 13 no 0.008 0 0
1 97 ASN QB 42 no 100.0 100.0 3.424 3.424 0.000 17 7 no 0.012 0 0
1 97 ASN QD 16 no 100.0 100.0 2.765 2.765 0.000 25 16 no 0.011 0 0
1 98 MET QB 76 no 100.0 100.0 0.771 0.771 0.000 11 5 no 0.005 0 0
1 98 MET QG 69 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 99 LEU QB 58 no 100.0 100.0 2.606 2.606 0.000 15 9 no 0.000 0 0
1 99 LEU QD 9 no 100.0 100.0 12.915 12.915 0.000 36 15 no 0.005 0 0
1 100 GLY QA 91 no 100.0 100.0 5.399 5.399 0.000 9 4 no 0.015 0 0
1 101 GLU QB 32 no 100.0 100.0 4.865 4.865 0.000 19 9 no 0.015 0 0
1 101 GLU QG 97 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.031 0 0
1 102 SER QB 44 no 100.0 100.0 3.895 3.895 0.000 16 4 no 0.022 0 0
1 103 GLU QB 101 no 100.0 100.0 3.008 3.008 0.000 8 4 no 0.022 0 0
1 103 GLU QG 100 no 100.0 100.0 0.523 0.523 0.000 8 3 no 0.045 0 0
1 104 PRO QB 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.022 0 0
1 104 PRO QD 95 no 100.0 100.0 0.790 0.790 0.000 9 6 no 0.045 0 0
1 105 SER QB 27 no 100.0 100.0 7.571 7.571 0.000 19 4 no 0.018 0 0
1 107 PRO QB 71 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.058 0 0
1 107 PRO QD 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 PRO QG 90 no 100.0 100.0 0.580 0.580 0.000 9 1 no 0.007 0 0
1 108 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 109 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 PRO QB 77 no 100.0 100.0 1.145 1.145 0.000 11 7 no 0.008 0 0
1 110 PRO QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 PRO QG 94 no 100.0 100.0 2.076 2.076 0.000 9 6 no 0.009 0 0
1 112 VAL QG 13 no 100.0 100.0 37.264 37.264 0.000 29 9 no 0.030 0 0
1 113 VAL QG 4 no 100.0 100.0 44.860 44.860 0.000 46 9 no 0.024 0 0
1 117 GLY QA 131 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 118 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
stop_
save_
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