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 |
|
|
562170 |
2m4f   |
19001 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4f
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 157
_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 0.373
_Stereo_assign_list.Total_e_high_states 368.336
_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 19 ILE QG 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 GLU QG 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 21 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.054 0 0
1 23 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 26 VAL QG 4 no 100.0 100.0 40.149 40.151 0.002 35 8 no 0.084 0 0
1 27 LYS QB 114 no 100.0 100.0 0.883 0.883 0.000 5 0 no 0.031 0 0
1 27 LYS QD 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 27 LYS QG 157 no 100.0 100.0 2.147 2.147 0.000 2 0 no 0.081 0 0
1 28 ILE QG 69 no 100.0 99.9 3.043 3.045 0.002 12 1 no 0.047 0 0
1 29 LYS QB 63 no 100.0 99.9 1.663 1.664 0.001 13 1 no 0.076 0 0
1 29 LYS QD 87 no 100.0 99.9 0.311 0.312 0.000 10 5 no 0.071 0 0
1 29 LYS QE 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 29 LYS QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 30 ASN QB 66 no 100.0 100.0 2.259 2.259 0.000 13 4 no 0.005 0 0
1 30 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.032 0 0
1 31 LYS QB 30 no 100.0 99.9 7.980 7.988 0.008 20 6 no 0.135 0 0
1 31 LYS QG 18 no 100.0 99.9 2.646 2.648 0.002 23 6 no 0.067 0 0
1 32 ASP QB 84 no 100.0 0.0 0.000 0.004 0.004 10 0 no 0.088 0 0
1 35 GLY QA 67 no 100.0 99.8 3.484 3.491 0.007 13 7 no 0.135 0 0
1 36 ASN QB 154 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.126 0 0
1 37 TRP QB 81 no 100.0 100.0 0.565 0.565 0.000 11 4 no 0.071 0 0
1 39 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 LEU QB 19 no 100.0 99.9 2.687 2.689 0.002 23 7 no 0.168 0 0
1 40 LEU QD 5 no 100.0 100.0 5.700 5.702 0.002 35 15 no 0.071 0 0
1 41 GLY QA 15 no 100.0 100.0 1.375 1.375 0.000 24 8 no 0.035 0 0
1 42 ASP QB 14 no 100.0 99.7 4.067 4.081 0.014 24 6 no 0.147 0 0
1 43 LEU QB 20 no 100.0 100.0 2.829 2.829 0.000 23 8 no 0.039 0 0
1 43 LEU QD 13 no 100.0 0.0 0.000 0.001 0.001 24 6 no 0.077 0 0
1 44 VAL QG 45 no 100.0 0.0 0.000 0.001 0.001 16 2 no 0.052 0 0
1 45 VAL QG 43 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 46 ARG QB 76 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.082 0 0
1 46 ARG QD 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 46 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 47 LYS QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 47 LYS QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 47 LYS QG 152 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.075 0 0
1 48 GLU QB 103 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.115 0 0
1 48 GLU QG 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.066 0 0
1 49 GLU QB 150 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.078 0 0
1 49 GLU QG 102 no 0.0 0.0 0.000 0.004 0.004 6 0 no 0.110 0 0
1 50 ASN QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 51 GLY QA 27 no 100.0 99.9 4.363 4.366 0.003 20 3 no 0.103 0 0
1 52 ILE QG 44 no 100.0 100.0 4.560 4.562 0.002 16 2 no 0.076 0 0
1 53 ASP QB 50 no 100.0 0.0 0.000 0.006 0.006 16 8 no 0.128 0 0
1 55 GLY QA 39 no 100.0 99.5 3.469 3.485 0.016 18 4 no 0.165 0 0
1 56 LEU QB 32 no 100.0 100.0 1.448 1.448 0.000 20 8 no 0.041 0 0
1 56 LEU QD 12 no 20.0 0.0 0.000 0.006 0.006 26 10 no 0.151 0 0
1 57 ASN QB 97 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.087 0 0
1 57 ASN QD 138 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.066 0 0
1 59 GLY QA 149 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.134 0 0
1 61 HIS QB 148 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.090 0 0
1 62 SER QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 65 PHE QB 10 no 100.0 100.0 6.126 6.127 0.001 29 10 no 0.083 0 0
1 66 PHE QB 37 no 100.0 100.0 1.475 1.475 0.000 18 2 no 0.048 0 0
1 67 SER QB 11 no 100.0 99.2 1.562 1.575 0.013 26 10 no 0.139 0 0
1 68 LEU QB 36 no 100.0 100.0 3.580 3.581 0.001 19 6 no 0.080 0 0
1 68 LEU QD 6 no 100.0 0.0 0.000 0.007 0.007 34 8 no 0.106 0 0
1 69 GLU QB 47 no 100.0 100.0 1.014 1.014 0.000 16 3 no 0.019 0 0
1 70 GLU QB 127 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.217 0 0
1 70 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 GLU QG 125 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.094 0 0
1 72 VAL QG 1 no 100.0 100.0 24.894 24.897 0.004 48 17 no 0.081 0 0
1 73 VAL QG 95 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.046 0 0
1 74 ASN QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 74 ASN QD 123 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 75 ASN QB 25 no 100.0 100.0 3.978 3.980 0.002 21 8 no 0.088 0 0
1 75 ASN QD 80 no 100.0 58.7 0.041 0.071 0.029 11 4 no 0.318 0 0
1 76 PHE QB 26 no 100.0 99.9 2.584 2.587 0.004 21 9 no 0.080 0 0
1 77 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 LYS QB 77 no 100.0 99.3 0.987 0.994 0.007 11 1 no 0.153 0 0
1 79 VAL QG 2 no 100.0 99.9 11.844 11.854 0.010 38 10 no 0.086 0 0
1 80 MET QB 55 no 100.0 99.3 1.521 1.531 0.011 14 0 no 0.144 0 0
1 80 MET QG 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 GLU QB 88 no 100.0 99.6 1.588 1.595 0.006 9 0 no 0.093 0 0
1 82 GLU QG 61 no 100.0 99.7 2.131 2.138 0.007 13 0 no 0.108 0 0
1 83 GLY QA 17 no 100.0 99.8 4.924 4.933 0.009 23 6 no 0.108 0 0
1 84 GLY QA 73 no 100.0 99.5 1.154 1.160 0.006 12 3 no 0.097 0 0
1 86 PHE QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.001 0 0
1 90 LEU QB 21 no 100.0 99.9 3.070 3.074 0.004 23 11 no 0.127 0 0
1 90 LEU QD 3 no 100.0 100.0 22.475 22.481 0.006 38 16 no 0.111 0 0
1 91 TYR QB 23 no 100.0 100.0 7.249 7.253 0.003 22 7 no 0.124 0 0
1 92 TYR QB 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.044 0 0
1 93 GLY QA 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.043 0 0
1 94 TYR QB 52 no 100.0 99.9 0.544 0.545 0.001 15 4 no 0.069 0 0
1 95 LYS QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 LYS QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.083 0 0
1 98 GLN QE 99 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 98 GLN QG 34 no 100.0 99.7 2.773 2.781 0.008 19 5 no 0.139 0 0
1 100 VAL QG 68 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.013 0 0
1 101 ILE QG 93 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.069 0 0
1 102 ASN QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 102 ASN QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLY QA 31 no 100.0 100.0 2.632 2.632 0.000 20 7 no 0.082 0 0
1 104 ILE QG 24 no 100.0 99.8 1.270 1.273 0.003 21 5 no 0.116 0 0
1 105 GLN QB 54 no 100.0 99.9 1.859 1.861 0.002 15 7 no 0.059 0 0
1 105 GLN QE 111 no 100.0 0.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 105 GLN QG 49 no 100.0 99.9 3.911 3.915 0.004 16 8 no 0.075 0 0
1 106 ASN QD 75 no 100.0 0.0 0.000 0.003 0.003 12 8 no 0.073 0 0
1 107 LYS QB 40 no 100.0 100.0 1.879 1.880 0.000 17 3 no 0.045 0 0
1 107 LYS QD 96 no 0.0 0.0 0.000 0.004 0.004 8 2 no 0.124 0 0
1 107 LYS QE 109 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.106 0 0
1 107 LYS QG 119 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 108 GLU QB 83 no 100.0 99.9 0.728 0.729 0.000 10 0 no 0.064 0 0
1 108 GLU QG 51 no 100.0 99.9 2.969 2.970 0.002 15 3 no 0.056 0 0
1 109 ILE QG 33 no 100.0 99.8 1.621 1.624 0.003 19 2 no 0.070 0 0
1 110 ILE QG 65 no 100.0 99.7 1.399 1.403 0.005 13 3 no 0.089 0 0
1 112 LYS QE 137 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.020 0 0
1 112 LYS QG 78 no 100.0 99.8 1.556 1.558 0.002 11 2 no 0.075 0 0
1 113 ILE QG 64 no 100.0 99.9 0.497 0.497 0.000 13 3 no 0.050 0 0
1 114 GLU QB 72 no 100.0 99.8 2.225 2.229 0.003 12 3 no 0.099 0 0
1 114 GLU QG 92 no 100.0 99.9 1.423 1.425 0.002 8 0 no 0.076 0 0
1 115 LYS QB 85 no 100.0 100.0 4.645 4.646 0.001 10 1 no 0.071 0 0
1 115 LYS QG 71 no 100.0 0.0 0.000 0.010 0.010 12 2 no 0.148 0 0
1 116 ILE QG 46 no 100.0 99.9 1.899 1.900 0.001 16 3 no 0.082 0 0
1 117 ASP QB 118 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.087 0 0
1 118 GLY QA 106 no 100.0 100.0 2.167 2.167 0.000 6 1 no 0.032 0 0
1 120 GLU QB 57 no 100.0 100.0 3.021 3.022 0.001 14 3 no 0.047 0 0
1 120 GLU QG 38 no 100.0 99.9 2.886 2.891 0.004 18 4 no 0.141 0 0
1 121 TYR QB 22 no 100.0 99.9 6.237 6.241 0.004 22 4 no 0.099 0 0
1 122 ILE QG 70 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.014 0 0
1 124 PHE QB 60 no 100.0 100.0 1.833 1.833 0.000 13 0 no 0.002 0 0
1 125 SER QB 139 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.097 0 0
1 126 GLY QA 82 no 100.0 99.8 0.981 0.983 0.002 11 6 no 0.106 0 0
1 127 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.078 0 0
1 128 LYS QB 98 no 100.0 100.0 1.342 1.342 0.000 8 3 no 0.026 0 0
1 128 LYS QG 90 no 100.0 100.0 3.298 3.298 0.000 9 2 no 0.043 0 0
1 129 ILE QG 74 no 100.0 99.7 1.856 1.862 0.006 12 4 no 0.082 0 0
1 130 LYS QB 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.028 0 0
1 131 ASN QB 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 SER QB 48 no 100.0 99.6 1.456 1.462 0.006 16 6 no 0.107 0 0
1 135 LYS QB 89 no 100.0 100.0 5.016 5.016 0.000 9 2 no 0.028 0 0
1 136 VAL QG 9 no 100.0 100.0 35.193 35.200 0.007 31 8 no 0.104 0 0
1 138 GLU QB 28 no 100.0 99.8 1.506 1.510 0.003 20 5 no 0.083 0 0
1 138 GLU QG 35 no 100.0 99.8 0.564 0.565 0.001 19 6 no 0.097 0 0
1 139 TYR QB 56 no 100.0 100.0 0.815 0.815 0.000 14 1 no 0.000 0 0
1 141 ILE QG 62 no 100.0 100.0 1.190 1.190 0.000 13 1 no 0.000 0 0
1 142 SER QB 16 no 100.0 99.8 1.790 1.794 0.004 24 9 no 0.097 0 0
1 143 LEU QB 42 no 100.0 100.0 3.089 3.089 0.000 17 4 no 0.021 0 0
1 143 LEU QD 7 no 100.0 100.0 18.419 18.422 0.004 33 9 no 0.101 0 0
1 144 GLU QB 113 no 100.0 100.0 1.028 1.028 0.000 5 0 no 0.000 0 0
1 144 GLU QG 142 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 145 GLU QB 58 no 100.0 100.0 6.959 6.961 0.002 14 5 no 0.103 0 0
1 145 GLU QG 79 no 100.0 99.6 1.351 1.356 0.005 11 4 no 0.143 0 0
1 146 LEU QB 53 no 100.0 100.0 2.092 2.092 0.000 15 5 no 0.000 0 0
1 146 LEU QD 8 no 100.0 100.0 25.409 25.409 0.000 32 7 no 0.032 0 0
1 147 LYS QB 112 no 100.0 99.8 1.462 1.465 0.002 5 0 no 0.107 0 0
1 147 LYS QE 117 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.126 0 0
1 147 LYS QG 59 no 100.0 99.9 4.376 4.379 0.003 13 0 no 0.132 0 0
1 148 LYS QB 141 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.069 0 0
1 149 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 ASN QD 107 no 100.0 0.0 0.000 0.004 0.004 6 2 no 0.109 0 0
1 150 LEU QB 41 no 100.0 99.9 0.968 0.969 0.001 17 4 no 0.090 0 0
1 150 LEU QD 29 no 100.0 0.0 0.000 0.004 0.004 20 6 no 0.177 0 0
1 151 LYS QB 115 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.172 0 0
1 151 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
stop_
save_
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