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 |
|
|
415682 |
2dba   |
11122 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2dba
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 162
_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 0.019
_Stereo_assign_list.Total_e_high_states 311.113
_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 VAL QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 PRO QD 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 133 no 100.0 100.0 0.358 0.358 0.000 4 0 no 0.000 0 0
1 19 ARG QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.001 0 0
1 20 PRO QD 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 PRO QD 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 SER QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 VAL QG 6 no 100.0 100.0 14.583 14.583 0.000 34 7 no 0.003 0 0
1 29 GLU QB 158 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.099 0 0
1 30 GLN QB 53 no 100.0 100.0 1.933 1.933 0.000 11 2 no 0.011 0 0
1 30 GLN QE 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 LEU QB 41 no 100.0 100.0 1.463 1.463 0.000 13 6 no 0.002 0 0
1 31 LEU QD 3 no 100.0 100.0 21.220 21.220 0.000 39 19 no 0.048 0 0
1 32 ARG QB 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 32 ARG QD 76 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.065 0 0
1 32 ARG QG 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 LYS QG 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 34 GLU QB 25 no 100.0 100.0 5.060 5.060 0.000 17 3 no 0.003 0 0
1 34 GLU QG 30 no 100.0 100.0 1.860 1.860 0.000 15 3 no 0.001 0 0
1 35 GLY QA 17 no 100.0 100.0 1.911 1.911 0.000 21 3 no 0.011 0 0
1 36 ASN QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASN QD 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 38 LEU QB 14 no 100.0 100.0 7.103 7.103 0.000 23 8 no 0.006 0 0
1 38 LEU QD 21 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.000 0 0
1 39 PHE QB 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.005 0 0
1 40 LYS QG 43 no 100.0 99.5 1.016 1.021 0.005 12 0 no 0.101 0 0
1 41 CYS QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLY QA 72 no 100.0 100.0 0.521 0.521 0.000 8 0 no 0.036 0 0
1 43 ASP QB 75 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 44 TYR QB 40 no 100.0 100.0 0.621 0.621 0.000 13 4 no 0.000 0 0
1 45 GLY QA 60 no 100.0 100.0 1.924 1.924 0.000 10 3 no 0.003 0 0
1 46 GLY QA 33 no 100.0 100.0 1.926 1.926 0.000 15 5 no 0.001 0 0
1 48 LEU QD 11 no 100.0 100.0 10.429 10.429 0.000 28 5 no 0.000 0 0
1 51 TYR QB 36 no 100.0 100.0 1.314 1.314 0.000 14 4 no 0.000 0 0
1 53 GLN QB 28 no 100.0 100.0 3.388 3.388 0.000 17 6 no 0.001 0 0
1 53 GLN QE 63 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.002 0 0
1 53 GLN QG 22 no 100.0 100.0 1.798 1.798 0.000 19 4 no 0.004 0 0
1 55 LEU QB 39 no 100.0 100.0 0.957 0.957 0.000 13 4 no 0.000 0 0
1 55 LEU QD 1 no 100.0 100.0 31.611 31.611 0.000 41 13 no 0.001 0 0
1 57 LEU QB 97 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 LEU QD 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 58 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 PRO QB 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 61 PRO QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 GLN QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLN QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 63 ASP QB 27 no 100.0 100.0 1.635 1.635 0.000 17 5 no 0.002 0 0
1 64 GLN QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QE 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 GLN QG 96 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 66 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 67 LEU QB 48 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.002 0 0
1 67 LEU QD 9 no 100.0 100.0 13.643 13.643 0.000 31 7 no 0.003 0 0
1 68 HIS QB 29 no 100.0 100.0 3.811 3.811 0.000 16 1 no 0.002 0 0
1 69 ARG QB 66 no 100.0 100.0 1.154 1.154 0.000 9 0 no 0.000 0 0
1 69 ARG QD 139 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 ARG QG 100 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.037 0 0
1 70 ASN QB 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 ASN QD 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 ARG QB 87 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 71 ARG QD 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 71 ARG QG 95 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 74 CYS QB 24 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 75 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 76 LEU QB 38 no 100.0 100.0 1.412 1.412 0.000 13 3 no 0.000 0 0
1 76 LEU QD 5 no 100.0 100.0 28.221 28.221 0.000 36 11 no 0.004 0 0
1 77 LYS QB 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 77 LYS QD 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QE 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 77 LYS QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 LEU QD 10 no 100.0 100.0 19.639 19.639 0.000 29 8 no 0.004 0 0
1 79 GLU QB 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 79 GLU QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.034 0 0
1 81 TYR QB 19 no 100.0 100.0 0.831 0.831 0.000 20 5 no 0.010 0 0
1 83 LYS QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LYS QD 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 LYS QG 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 85 GLU QB 52 no 100.0 100.0 0.442 0.442 0.000 11 1 no 0.000 0 0
1 85 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.001 0 0
1 87 GLU QB 34 no 100.0 100.0 0.521 0.521 0.000 14 0 no 0.016 0 0
1 87 GLU QG 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 89 SER QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QB 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 92 ILE QG 58 no 100.0 100.0 1.537 1.537 0.000 10 0 no 0.002 0 0
1 93 GLU QG 117 no 0.0 0.0 0.000 0.004 0.004 4 0 no 0.188 0 0
1 94 LYS QD 65 no 100.0 100.0 0.692 0.692 0.000 9 0 no 0.001 0 0
1 94 LYS QE 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 94 LYS QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 95 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.003 0 0
1 96 GLY QA 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 97 GLY QA 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 98 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 99 VAL QG 7 no 100.0 100.0 11.838 11.840 0.002 32 9 no 0.088 0 0
1 100 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 100 LYS QG 83 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.176 0 0
1 102 LEU QB 26 no 100.0 100.0 2.812 2.812 0.000 17 4 no 0.002 0 0
1 102 LEU QD 12 no 100.0 100.0 6.829 6.829 0.000 28 8 no 0.007 0 0
1 103 TYR QB 46 no 100.0 100.0 1.488 1.488 0.000 12 3 no 0.000 0 0
1 104 ARG QB 93 no 100.0 100.0 2.394 2.394 0.000 6 2 no 0.000 0 0
1 104 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 105 ARG QB 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 ARG QD 74 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.014 0 0
1 105 ARG QG 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 SER QB 20 no 100.0 100.0 1.572 1.572 0.000 20 6 no 0.000 0 0
1 107 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 107 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 109 LEU QB 54 no 100.0 100.0 1.666 1.666 0.000 11 4 no 0.000 0 0
1 109 LEU QD 2 no 100.0 100.0 17.528 17.528 0.000 39 11 no 0.022 0 0
1 110 GLU QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 110 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 LYS QB 82 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 111 LYS QD 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.009 0 0
1 111 LYS QE 81 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 111 LYS QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 112 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 112 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 113 GLY QA 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 114 ARG QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 115 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 115 LEU QD 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 ASP QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 119 VAL QG 8 no 100.0 100.0 28.114 28.114 0.000 32 10 no 0.003 0 0
1 120 LEU QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 LEU QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 LEU QB 18 no 100.0 100.0 1.165 1.165 0.000 21 9 no 0.001 0 0
1 122 LEU QD 4 no 100.0 100.0 21.445 21.445 0.000 37 10 no 0.003 0 0
1 123 GLN QB 45 no 100.0 100.0 2.014 2.014 0.000 12 2 no 0.001 0 0
1 123 GLN QE 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 123 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.001 0 0
1 124 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.007 0 0
1 124 ARG QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 125 CYS QB 57 no 0.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
1 126 VAL QG 13 no 100.0 100.0 8.485 8.485 0.000 25 8 no 0.003 0 0
1 128 LEU QB 42 no 100.0 100.0 2.298 2.298 0.000 13 7 no 0.013 0 0
1 128 LEU QD 50 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.003 0 0
1 129 GLU QB 15 no 100.0 100.0 1.138 1.138 0.000 22 11 no 0.017 0 0
1 129 GLU QG 16 no 100.0 100.0 2.479 2.480 0.001 22 13 no 0.043 0 0
1 130 PRO QD 47 no 100.0 100.0 2.201 2.202 0.000 12 4 no 0.040 0 0
1 130 PRO QG 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LYS QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 LYS QG 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 132 ASN QB 23 no 100.0 100.0 1.848 1.848 0.000 19 10 no 0.043 0 0
1 132 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.067 0 0
1 133 LYS QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.088 0 0
1 133 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 VAL QG 80 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 136 GLN QB 67 no 100.0 100.0 1.087 1.087 0.000 9 3 no 0.003 0 0
1 136 GLN QE 56 no 100.0 100.0 1.040 1.040 0.000 11 6 no 0.002 0 0
1 136 GLN QG 32 no 100.0 100.0 1.747 1.747 0.000 15 5 no 0.001 0 0
1 137 GLU QG 79 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 139 LEU QB 55 no 100.0 100.0 2.861 2.861 0.000 11 5 no 0.026 0 0
1 139 LEU QD 62 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.002 0 0
1 140 ARG QG 78 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.100 0 0
1 141 ASN QD 64 no 100.0 100.0 1.117 1.117 0.000 9 0 no 0.000 0 0
1 142 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 143 SER QB 31 no 100.0 100.0 1.395 1.395 0.000 15 4 no 0.007 0 0
1 144 GLY QA 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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