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 |
|
|
432750 |
2jt3   |
15388 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jt3
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 142
_Stereo_assign_list.Swap_count 17
_Stereo_assign_list.Swap_percentage 12.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 2.1
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 13.062
_Stereo_assign_list.Total_e_high_states 377.056
_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 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 5 TYR QB 11 no 100.0 71.7 0.285 0.398 0.113 11 6 yes 0.587 0 10
1 5 TYR QD 22 yes 100.0 98.6 24.880 25.230 0.350 9 4 no 0.218 0 0
1 5 TYR QE 141 yes 100.0 100.0 11.519 11.521 0.002 2 0 no 0.074 0 0
1 6 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 LEU QD 83 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.122 0 0
1 15 GLU QB 82 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.101 0 0
1 16 GLN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 16 GLN QG 136 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ASN QB 49 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 19 GLU QB 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QG 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 PHE QD 48 no 100.0 100.0 10.093 10.094 0.000 6 0 no 0.039 0 0
1 21 LYS QB 88 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.028 0 0
1 21 LYS QD 134 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 24 PHE QB 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PHE QD 32 no 100.0 99.8 7.611 7.623 0.012 7 0 no 0.253 0 0
1 24 PHE QE 91 no 100.0 100.0 8.531 8.533 0.002 3 0 no 0.072 0 0
1 26 ILE QG 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 PHE QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 PHE QD 90 no 50.0 22.1 0.967 4.385 3.418 3 0 yes 3.015 5 6
1 28 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.055 0 0
1 29 LEU QB 133 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLU QB 77 yes 100.0 100.0 0.831 0.831 0.000 4 0 no 0.000 0 0
1 35 SER QB 47 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 41 LEU QD 46 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.207 0 0
1 42 GLY QA 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 45 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QB 20 yes 100.0 99.9 0.589 0.589 0.001 9 2 no 0.077 0 0
1 46 ARG QD 51 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.077 0 0
1 46 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 MET QG 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 48 LEU QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QB 129 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.211 0 0
1 60 MET QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 60 MET QG 127 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.076 0 0
1 62 ASP QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 65 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLY QA 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 72 VAL QG 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.016 0 0
1 73 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PHE QB 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 76 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QB 31 yes 100.0 100.0 1.653 1.653 0.000 7 0 no 0.000 0 0
1 77 PHE QD 19 yes 100.0 100.0 34.950 34.951 0.000 9 2 no 0.051 0 0
1 77 PHE QE 10 yes 100.0 100.0 41.720 41.724 0.004 12 4 no 0.098 0 0
1 78 LEU QD 16 no 70.0 0.0 0.000 7.085 7.085 10 4 no 0.098 0 0
1 79 VAL QG 9 no 0.0 0.0 0.000 0.004 0.004 12 4 no 0.166 0 0
1 80 MET QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.016 0 0
1 81 MET QB 24 yes 100.0 100.0 1.769 1.770 0.001 8 0 no 0.057 0 0
1 82 VAL QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 83 ARG QB 44 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.133 0 0
1 83 ARG QG 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 84 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.033 0 0
1 85 MET QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 MET QG 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 86 LYS QB 54 yes 100.0 100.0 2.131 2.131 0.000 5 0 no 0.016 0 0
1 90 LYS QB 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 92 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 93 SER QB 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 94 GLU QB 115 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.110 0 0
1 95 GLU QB 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 GLU QB 18 yes 100.0 99.5 0.737 0.741 0.004 9 0 no 0.193 0 0
1 97 LEU QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 97 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.015 0 0
1 99 ASP QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 100 LEU QB 3 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.024 0 0
1 100 LEU QD 8 no 100.0 0.0 0.000 0.010 0.010 12 4 no 0.249 0 0
1 101 PHE QB 142 no 100.0 0.0 0.000 0.167 0.167 2 2 no 0.423 0 0
1 101 PHE QD 5 no 100.0 98.3 12.103 12.311 0.208 13 6 no 0.423 0 0
1 102 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 102 ARG QG 87 no 100.0 0.0 0.000 0.016 0.016 4 2 no 0.394 0 0
1 103 MET QB 70 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.051 0 0
1 104 PHE QB 69 yes 100.0 99.9 3.598 3.601 0.004 4 0 no 0.147 0 0
1 105 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QB 112 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.131 0 0
1 109 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 111 TYR QB 41 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 111 TYR QD 6 no 100.0 100.0 36.344 36.356 0.011 12 0 no 0.218 0 0
1 111 TYR QE 55 no 100.0 99.7 25.858 25.924 0.066 5 2 no 0.478 0 0
1 112 ILE QG 50 no 10.0 0.0 0.000 0.006 0.006 6 2 no 0.245 0 0
1 113 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QB 28 yes 100.0 100.0 1.889 1.890 0.000 8 2 no 0.023 0 0
1 114 LEU QD 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.032 0 0
1 116 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LEU QD 108 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 118 LYS QB 107 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.146 0 0
1 118 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.056 0 0
1 119 ILE QG 65 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.161 0 0
1 120 MET QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.042 0 0
1 121 LEU QD 106 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLN QB 105 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 GLN QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.040 0 0
1 125 GLY QA 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 126 GLU QB 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.073 0 0
1 126 GLU QG 104 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ILE QG 14 no 0.0 0.0 0.000 0.002 0.002 10 4 no 0.109 0 0
1 131 ASP QB 103 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 132 ASP QB 7 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.109 0 0
1 133 ILE QG 102 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLU QB 39 yes 100.0 99.9 0.928 0.928 0.001 6 0 no 0.059 0 0
1 134 GLU QG 38 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 135 GLU QG 101 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.068 0 0
1 136 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 136 LEU QD 36 no 0.0 0.0 0.000 0.068 0.068 6 0 no 0.659 0 1
1 137 MET QG 27 no 100.0 0.0 0.000 0.263 0.263 8 2 no 0.148 0 0
1 138 LYS QB 53 yes 100.0 99.8 1.730 1.733 0.003 5 0 no 0.127 0 0
1 138 LYS QG 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.039 0 0
1 139 ASP QB 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 140 GLY QA 21 yes 100.0 100.0 0.178 0.178 0.000 9 4 no 0.015 0 0
1 141 ASP QB 2 yes 100.0 100.0 1.205 1.205 0.000 14 0 no 0.020 0 0
1 142 LYS QB 100 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.266 0 0
1 142 LYS QE 60 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.218 0 0
1 142 LYS QG 99 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 147 ARG QB 97 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 147 ARG QG 59 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.131 0 0
1 148 ILE QG 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 149 ASP QB 86 no 100.0 0.0 0.000 0.010 0.010 4 2 no 0.227 0 0
1 150 TYR QB 85 no 0.0 0.0 0.000 0.393 0.393 4 2 no 0.000 0 0
1 150 TYR QD 4 no 100.0 99.4 68.481 68.883 0.402 14 6 yes 0.626 0 10
1 150 TYR QE 33 no 100.0 100.0 40.284 40.284 0.001 7 1 no 0.033 0 0
1 151 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 153 TRP QB 1 yes 100.0 99.2 5.571 5.616 0.046 16 3 no 0.212 0 0
1 154 LEU QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 LEU QD 12 no 100.0 0.0 0.000 0.004 0.004 10 2 no 0.052 0 0
1 155 GLU QB 96 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.148 0 0
1 156 PHE QB 29 no 100.0 0.0 0.000 0.129 0.129 8 4 no 0.382 0 0
1 156 PHE QD 13 no 100.0 99.1 17.559 17.717 0.158 10 4 no 0.382 0 0
1 158 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 158 LYS QD 94 no 100.0 0.0 0.000 0.020 0.020 2 0 no 0.442 0 0
1 160 VAL QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 GLU QB 93 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 161 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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