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 |
|
|
647284 |
6yi3   |
34511 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6yi3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 148
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 3.4
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 2.788
_Stereo_assign_list.Total_e_high_states 149.324
_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 MET QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.026 0 0
1 5 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.006 0 0
1 7 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 11 SER QB 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 TRP QB 38 no 100.0 100.0 0.343 0.343 0.000 10 0 no 0.000 0 0
1 13 PHE QB 21 no 100.0 100.0 0.968 0.968 0.000 14 2 no 0.000 0 0
1 16 LEU QB 4 no 100.0 100.0 3.852 3.852 0.000 24 11 no 0.048 0 0
1 16 LEU QD 34 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.088 0 0
1 18 GLN QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 HIS QB 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 20 GLY QA 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 21 LYS QB 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 22 GLU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 23 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.086 0 0
1 24 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 24 LEU QD 1 no 100.0 100.0 21.243 21.243 0.000 43 16 no 0.048 0 0
1 25 LYS QB 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.033 0 0
1 26 PHE QB 49 no 100.0 100.0 4.625 4.625 0.000 9 4 no 0.006 0 0
1 27 PRO QB 115 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.013 0 0
1 27 PRO QD 148 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.005 0 0
1 28 ARG QB 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 28 ARG QD 109 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 28 ARG QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 GLN QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 30 GLN QE 26 yes 100.0 99.6 4.443 4.463 0.019 14 4 no 0.195 0 0
1 31 GLY QA 44 no 100.0 100.0 1.430 1.430 0.000 10 5 no 0.002 0 0
1 32 VAL QG 6 no 0.0 0.0 0.000 0.003 0.003 22 6 no 0.104 0 0
1 33 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 PRO QD 17 no 100.0 99.9 3.095 3.098 0.003 15 3 no 0.097 0 0
1 33 PRO QG 11 no 100.0 99.9 1.447 1.448 0.001 17 4 no 0.045 0 0
1 34 ILE QG 12 no 100.0 100.0 0.717 0.717 0.000 17 5 no 0.023 0 0
1 35 ASN QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 35 ASN QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 37 ASN QB 114 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 37 ASN QD 35 yes 100.0 100.0 0.768 0.768 0.000 11 2 no 0.022 0 0
1 38 SER QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 SER QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 40 PRO QB 138 no 100.0 100.0 0.715 0.715 0.000 2 0 no 0.018 0 0
1 40 PRO QG 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 41 ASP QB 78 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 42 ASP QB 52 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.125 0 0
1 43 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.005 0 0
1 43 GLN QE 30 yes 100.0 100.0 2.370 2.371 0.000 12 0 no 0.024 0 0
1 43 GLN QG 29 no 100.0 100.0 1.037 1.037 0.000 12 0 no 0.050 0 0
1 44 ILE QG 14 no 100.0 100.0 0.564 0.564 0.000 16 0 no 0.000 0 0
1 45 GLY QA 87 no 100.0 100.0 2.606 2.606 0.000 6 2 no 0.020 0 0
1 46 TYR QB 77 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 48 ARG QB 61 no 100.0 100.0 1.418 1.418 0.000 7 2 no 0.012 0 0
1 48 ARG QD 147 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 ARG QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 ARG QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 ARG QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.008 0 0
1 53 ARG QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 53 ARG QD 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 54 ILE QG 48 no 100.0 100.0 1.952 1.952 0.000 9 2 no 0.041 0 0
1 55 ARG QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 56 GLY QA 146 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.009 0 0
1 58 ASP QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 61 MET QB 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 61 MET QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.052 0 0
1 63 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 64 LEU QD 75 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.068 0 0
1 65 SER QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 66 PRO QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 67 ARG QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 68 TRP QB 32 no 100.0 100.0 0.704 0.704 0.000 12 4 no 0.000 0 0
1 69 TYR QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 71 TYR QB 98 no 100.0 100.0 1.770 1.771 0.001 4 0 no 0.044 0 0
1 72 TYR QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.011 0 0
1 73 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 22 10 no 0.049 0 0
1 76 GLY QA 62 no 100.0 100.0 1.913 1.913 0.000 7 5 no 0.017 0 0
1 77 PRO QB 119 no 100.0 99.9 0.389 0.389 0.001 3 1 no 0.049 0 0
1 77 PRO QD 86 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 77 PRO QG 145 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.039 0 0
1 81 LEU QD 39 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 82 PRO QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 PRO QD 47 no 100.0 98.3 0.608 0.618 0.011 9 2 no 0.151 0 0
1 82 PRO QG 124 no 100.0 99.9 1.082 1.082 0.001 2 0 no 0.044 0 0
1 83 TYR QB 40 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.018 0 0
1 84 GLY QA 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 86 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LYS QB 22 no 100.0 100.0 1.060 1.060 0.000 14 3 no 0.019 0 0
1 87 LYS QD 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 87 LYS QG 93 no 100.0 99.9 2.277 2.280 0.003 4 0 no 0.120 0 0
1 88 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 ILE QG 84 no 100.0 100.0 0.350 0.350 0.000 6 1 no 0.000 0 0
1 91 ILE QG 9 no 100.0 99.8 1.596 1.599 0.002 18 2 no 0.087 0 0
1 92 TRP QB 37 no 100.0 100.0 1.168 1.168 0.000 10 0 no 0.000 0 0
1 93 VAL QG 3 no 100.0 100.0 26.778 26.779 0.001 36 6 no 0.083 0 0
1 96 GLU QB 74 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 99 LEU QB 73 no 0.0 0.0 0.000 0.000 0.000 6 0 no 0.023 0 0
1 99 LEU QD 72 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.073 0 0
1 100 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 100 ASN QD 118 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 102 PRO QB 46 no 100.0 99.4 0.859 0.864 0.005 9 0 no 0.119 0 0
1 102 PRO QG 122 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.011 0 0
1 103 LYS QE 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.035 0 0
1 103 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 104 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 106 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 107 GLY QA 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 109 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 109 ARG QG 15 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.010 0 0
1 110 ASN QB 5 no 100.0 93.3 3.274 3.509 0.235 23 11 no 0.026 0 0
1 110 ASN QD 117 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.019 0 0
1 111 PRO QB 68 no 100.0 100.0 1.355 1.355 0.000 6 0 no 0.006 0 0
1 111 PRO QD 54 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.040 0 0
1 111 PRO QG 60 no 100.0 100.0 2.622 2.622 0.000 7 1 no 0.007 0 0
1 113 ASN QB 36 no 100.0 100.0 1.080 1.080 0.000 11 3 no 0.008 0 0
1 113 ASN QD 18 yes 100.0 100.0 1.530 1.530 0.000 15 7 no 0.017 0 0
1 114 ASN QB 24 no 100.0 100.0 2.544 2.544 0.000 14 4 no 0.040 0 0
1 114 ASN QD 10 yes 100.0 99.9 1.397 1.399 0.002 17 4 no 0.096 0 0
1 117 ILE QG 45 no 100.0 100.0 1.858 1.859 0.001 9 0 no 0.058 0 0
1 118 VAL QG 23 no 0.0 0.0 0.000 0.001 0.001 14 4 no 0.081 0 0
1 119 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 119 LEU QD 2 no 100.0 100.0 21.977 21.980 0.003 42 15 no 0.181 0 0
1 120 GLN QB 20 no 100.0 100.0 1.250 1.250 0.000 14 1 no 0.000 0 0
1 120 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 120 GLN QG 19 no 100.0 100.0 1.077 1.077 0.000 14 0 no 0.033 0 0
1 121 LEU QB 27 no 100.0 100.0 1.906 1.906 0.000 14 8 no 0.004 0 0
1 121 LEU QD 7 no 0.0 0.0 0.000 2.486 2.486 22 10 no 0.073 0 0
1 122 PRO QB 83 no 100.0 100.0 4.417 4.417 0.000 6 1 no 0.021 0 0
1 122 PRO QD 16 no 100.0 100.0 3.052 3.052 0.000 16 8 no 0.033 0 0
1 122 PRO QG 82 no 100.0 100.0 1.246 1.246 0.001 6 1 no 0.071 0 0
1 123 GLN QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 LEU QB 28 no 100.0 0.0 0.000 0.000 0.000 14 12 no 0.038 0 0
1 127 LEU QD 33 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 128 PRO QB 113 no 100.0 100.0 0.844 0.844 0.000 4 1 no 0.009 0 0
1 128 PRO QD 59 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.038 0 0
1 128 PRO QG 31 no 97.5 100.0 0.188 0.188 0.000 12 3 no 0.000 0 0
1 129 LYS QB 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 129 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 131 PHE QB 13 no 100.0 100.0 0.772 0.772 0.000 17 8 no 0.000 0 0
1 132 TYR QB 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 134 GLU QB 50 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 135 GLY QA 116 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 136 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.007 0 0
1 137 ARG QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
stop_
save_
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