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 |
|
|
556561 |
2m09   |
18802 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m09
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 141
_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 10
_Stereo_assign_list.Total_e_low_states 0.249
_Stereo_assign_list.Total_e_high_states 246.587
_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 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 MET QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LYS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.036 0 0
1 9 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.044 0 0
1 10 PRO QB 66 no 100.0 100.0 2.306 2.306 0.000 7 2 no 0.036 0 0
1 10 PRO QD 43 no 100.0 100.0 2.181 2.182 0.001 11 2 no 0.070 0 0
1 12 MET QB 84 no 100.0 99.9 0.678 0.679 0.001 5 2 no 0.043 0 0
1 12 MET QG 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QB 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.043 0 0
1 15 VAL QG 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 ILE QG 50 no 100.0 100.0 1.115 1.115 0.000 9 0 no 0.009 0 0
1 17 PRO QB 80 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.060 0 0
1 17 PRO QD 42 no 100.0 100.0 1.343 1.343 0.000 11 2 no 0.030 0 0
1 18 PRO QB 109 no 100.0 100.0 0.975 0.975 0.000 3 2 no 0.000 0 0
1 18 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 19 GLY QA 87 no 100.0 100.0 0.227 0.227 0.000 5 4 no 0.000 0 0
1 20 LEU QB 15 no 100.0 99.9 1.068 1.069 0.001 20 8 no 0.042 0 0
1 20 LEU QD 3 no 100.0 100.0 19.008 19.016 0.008 43 18 no 0.144 0 0
1 22 ARG QB 73 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.071 0 0
1 22 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 23 GLU QB 75 no 100.0 100.0 0.879 0.879 0.000 6 1 no 0.000 0 0
1 23 GLU QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 GLN QB 27 no 100.0 99.3 0.779 0.784 0.005 15 5 no 0.144 0 0
1 25 GLU QB 30 no 100.0 100.0 4.771 4.771 0.001 14 3 no 0.034 0 0
1 25 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 26 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.041 0 0
1 26 ARG QD 21 no 100.0 99.7 1.828 1.833 0.005 16 1 no 0.107 0 0
1 26 ARG QG 47 no 100.0 99.7 1.020 1.024 0.003 10 3 no 0.087 0 0
1 28 TYR QB 37 no 100.0 100.0 1.640 1.640 0.000 12 3 no 0.000 0 0
1 29 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.035 0 0
1 31 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 LEU QB 26 no 100.0 100.0 2.890 2.891 0.001 15 5 no 0.053 0 0
1 32 LEU QD 11 no 100.0 99.9 3.942 3.946 0.004 22 6 no 0.080 0 0
1 33 GLN QB 34 no 100.0 99.9 0.628 0.629 0.001 13 5 no 0.040 0 0
1 33 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.027 0 0
1 34 ILE QG 40 no 100.0 99.9 1.872 1.874 0.001 12 5 no 0.057 0 0
1 35 GLU QB 82 no 100.0 99.5 0.676 0.680 0.003 5 0 no 0.088 0 0
1 35 GLU QG 23 no 100.0 99.8 1.266 1.269 0.003 16 3 no 0.056 0 0
1 36 ASP QB 19 no 100.0 98.2 1.042 1.061 0.019 17 6 no 0.184 0 0
1 37 LEU QB 24 no 100.0 100.0 1.901 1.901 0.000 15 4 no 0.005 0 0
1 37 LEU QD 2 no 100.0 99.9 23.267 23.282 0.015 45 17 no 0.139 0 0
1 39 ARG QB 51 no 100.0 100.0 0.945 0.945 0.000 9 1 no 0.022 0 0
1 39 ARG QG 44 no 100.0 100.0 1.351 1.351 0.000 10 1 no 0.036 0 0
1 40 LYS QB 17 no 100.0 99.5 2.836 2.851 0.015 19 9 no 0.158 0 0
1 40 LYS QG 16 no 100.0 99.7 4.503 4.515 0.012 20 9 no 0.128 0 0
1 41 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 41 LEU QD 1 no 100.0 99.9 23.949 23.964 0.015 48 23 no 0.113 0 0
1 42 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 ASP QB 58 no 100.0 100.0 1.784 1.785 0.001 8 2 no 0.052 0 0
1 46 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.043 0 0
1 46 LEU QD 7 no 100.0 99.8 8.601 8.616 0.016 31 11 no 0.158 0 0
1 48 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 49 PRO QB 86 no 100.0 99.9 0.907 0.907 0.001 5 3 no 0.051 0 0
1 49 PRO QD 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 PRO QG 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 PRO QB 108 no 100.0 100.0 0.492 0.492 0.000 3 0 no 0.000 0 0
1 50 PRO QD 85 no 100.0 99.9 1.081 1.081 0.001 5 3 no 0.051 0 0
1 51 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASN QD 81 no 100.0 99.9 1.032 1.032 0.001 5 0 no 0.064 0 0
1 52 PRO QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 52 PRO QD 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 77 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.102 0 0
1 54 ASP QB 65 no 100.0 99.7 1.236 1.240 0.004 7 2 no 0.102 0 0
1 55 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 55 ARG QG 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 56 SER QB 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 PRO QD 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 59 PRO QD 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 GLU QB 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ILE QG 71 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 63 TYR QB 49 no 100.0 99.9 1.247 1.248 0.001 9 0 no 0.067 0 0
1 64 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASN QD 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.007 0 0
1 66 GLU QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.024 0 0
1 68 LYS QB 120 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.136 0 0
1 68 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 54 no 100.0 100.0 0.840 0.840 0.000 9 4 no 0.040 0 0
1 70 LEU QD 9 no 100.0 99.9 11.922 11.940 0.018 24 4 no 0.175 0 0
1 71 ASN QB 119 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.074 0 0
1 73 ARG QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 GLU QB 118 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.135 0 0
1 79 LYS QE 141 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 79 LYS QG 14 no 100.0 100.0 1.522 1.522 0.001 21 7 no 0.041 0 0
1 80 LYS QB 29 no 100.0 99.9 2.682 2.684 0.002 14 2 no 0.076 0 0
1 80 LYS QD 63 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.109 0 0
1 80 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 81 LEU QB 13 no 100.0 100.0 2.104 2.105 0.001 22 13 no 0.069 0 0
1 81 LEU QD 5 no 100.0 99.9 12.456 12.464 0.008 37 12 no 0.108 0 0
1 82 GLU QB 39 no 100.0 100.0 0.864 0.864 0.000 12 5 no 0.026 0 0
1 82 GLU QG 12 no 100.0 99.8 2.846 2.851 0.005 22 11 no 0.108 0 0
1 83 GLU QB 33 no 100.0 99.9 5.534 5.539 0.004 13 4 no 0.110 0 0
1 83 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.017 0 0
1 84 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 84 GLU QG 93 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.065 0 0
1 85 ARG QB 35 no 100.0 100.0 0.872 0.872 0.000 13 6 no 0.000 0 0
1 85 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.013 0 0
1 86 HIS QB 36 no 100.0 100.0 1.364 1.364 0.000 12 2 no 0.000 0 0
1 87 ASN QB 46 no 100.0 100.0 0.929 0.929 0.000 10 2 no 0.031 0 0
1 88 LEU QB 20 no 100.0 100.0 0.675 0.675 0.000 17 7 no 0.000 0 0
1 88 LEU QD 6 no 100.0 100.0 25.663 25.669 0.006 32 12 no 0.131 0 0
1 89 ILE QG 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 91 GLU QB 57 no 100.0 100.0 0.974 0.974 0.000 8 2 no 0.000 0 0
1 91 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.047 0 0
1 92 MET QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 VAL QG 4 no 100.0 100.0 21.002 21.007 0.006 37 8 no 0.079 0 0
1 95 LEU QB 25 no 100.0 100.0 0.581 0.581 0.000 15 5 no 0.000 0 0
1 95 LEU QD 8 no 100.0 100.0 11.009 11.009 0.000 29 14 no 0.026 0 0
1 96 ASN QB 18 no 100.0 98.1 0.329 0.335 0.006 17 6 no 0.094 0 0
1 97 PRO QB 83 no 100.0 100.0 2.952 2.952 0.000 5 1 no 0.038 0 0
1 97 PRO QD 53 no 100.0 100.0 0.244 0.244 0.000 9 3 no 0.005 0 0
1 98 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 99 PHE QB 61 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.047 0 0
1 100 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 101 PRO QB 10 no 100.0 100.0 2.420 2.421 0.001 22 5 no 0.040 0 0
1 101 PRO QD 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 101 PRO QG 28 no 100.0 99.9 0.980 0.980 0.001 14 2 no 0.044 0 0
1 102 PRO QB 67 no 100.0 100.0 0.862 0.862 0.000 6 0 no 0.000 0 0
1 102 PRO QD 55 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 102 PRO QG 22 no 100.0 100.0 2.029 2.029 0.001 16 2 no 0.054 0 0
1 105 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.040 0 0
1 106 LYS QB 32 no 100.0 97.8 0.695 0.711 0.016 13 4 no 0.179 0 0
1 106 LYS QG 56 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.059 0 0
1 107 PRO QB 78 no 100.0 100.0 0.487 0.487 0.000 6 4 no 0.033 0 0
1 107 PRO QD 31 no 100.0 99.9 1.823 1.825 0.001 14 6 no 0.108 0 0
1 108 PRO QB 115 no 100.0 99.8 0.994 0.996 0.002 2 0 no 0.125 0 0
1 108 PRO QD 52 no 100.0 100.0 0.552 0.552 0.000 9 3 no 0.051 0 0
1 108 PRO QG 74 no 100.0 99.9 0.868 0.869 0.001 6 1 no 0.065 0 0
1 112 VAL QG 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 SER QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 115 LYS QB 113 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.143 0 0
1 115 LYS QG 112 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 MET QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 PRO QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 PRO QD 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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