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 |
|
|
513018 |
2le1   |
17688 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2le1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 154
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.725
_Stereo_assign_list.Total_e_high_states 175.016
_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 4 LEU QB 43 no 100.0 99.6 0.811 0.814 0.003 15 2 no 0.200 0 0
1 4 LEU QD 9 no 100.0 99.1 1.747 1.762 0.015 48 6 no 0.188 0 0
1 5 ARG QG 110 no 0.0 0.0 0.000 0.002 0.002 6 2 no 0.140 0 0
1 6 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 7 SER QB 71 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 8 VAL QG 14 no 100.0 99.1 1.700 1.716 0.016 43 10 no 0.210 0 0
1 9 GLU QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 9 GLU QG 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.020 0 0
1 10 VAL QG 13 no 100.0 100.0 5.757 5.758 0.001 46 7 no 0.077 0 0
1 13 PRO QB 60 no 95.0 100.0 0.935 0.935 0.000 11 2 no 0.061 0 0
1 16 ASP QB 30 no 95.0 99.0 0.164 0.166 0.002 20 4 no 0.075 0 0
1 17 VAL QG 11 no 100.0 100.0 12.561 12.562 0.000 47 9 no 0.073 0 0
1 18 TRP QB 37 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 20 LEU QB 41 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 20 LEU QD 7 no 100.0 99.4 9.386 9.444 0.057 53 16 no 0.310 0 0
1 21 VAL QG 1 no 100.0 99.9 6.733 6.742 0.009 67 23 no 0.156 0 0
1 22 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.051 0 0
1 23 ASP QB 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 25 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 27 ILE QG 23 no 100.0 82.0 0.398 0.485 0.087 32 8 no 0.336 0 0
1 28 HIS QB 48 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 30 TRP QB 88 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 31 HIS QB 84 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 32 PRO QB 76 no 100.0 99.4 1.727 1.737 0.010 9 5 no 0.205 0 0
1 32 PRO QD 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 PRO QG 112 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.078 0 0
1 33 GLN QB 74 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.108 0 0
1 33 GLN QE 42 no 100.0 0.0 0.000 0.020 0.020 16 14 no 0.239 0 0
1 34 VAL QG 17 no 0.0 0.0 0.000 0.004 0.004 40 12 no 0.123 0 0
1 37 PRO QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 PRO QD 105 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 37 PRO QG 104 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LEU QB 103 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 39 LEU QD 15 no 95.0 95.0 1.591 1.675 0.084 42 9 yes 1.065 1 1
1 40 ARG QG 54 no 75.0 98.9 0.478 0.484 0.005 12 4 no 0.041 0 0
1 41 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 SER QB 102 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.164 0 0
1 44 PRO QB 31 no 100.0 100.0 2.349 2.350 0.001 20 6 no 0.075 0 0
1 44 PRO QD 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 PRO QG 53 no 100.0 99.1 1.034 1.043 0.009 12 4 no 0.211 0 0
1 45 HIS QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 PRO QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLY QA 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLU QB 75 no 90.0 100.0 0.135 0.135 0.000 9 4 no 0.000 0 0
1 50 GLU QG 72 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.116 0 0
1 51 ARG QD 148 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.316 0 0
1 51 ARG QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 52 VAL QG 10 no 100.0 100.0 14.491 14.492 0.001 47 8 no 0.084 0 0
1 53 PHE QB 87 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 54 GLY QA 59 no 95.0 99.7 1.646 1.651 0.005 11 0 no 0.307 0 0
1 58 GLU QG 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 GLU QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLU QB 66 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.006 0 0
1 61 LEU QB 86 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 61 LEU QD 20 no 100.0 100.0 3.324 3.324 0.000 35 6 no 0.033 0 0
1 62 VAL QG 21 no 100.0 100.0 5.877 5.878 0.001 35 11 no 0.057 0 0
1 63 GLU QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 GLU QG 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 ARG QB 98 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.173 0 0
1 64 ARG QD 97 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 64 ARG QG 111 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 LEU QB 109 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 LEU QD 2 no 100.0 100.0 10.323 10.325 0.002 59 13 no 0.159 0 0
1 66 VAL QG 29 no 100.0 100.0 8.558 8.558 0.000 20 2 no 0.000 0 0
1 67 GLU QG 127 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.127 0 0
1 68 ARG QB 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.023 0 0
1 70 GLU QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 SER QB 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 73 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 73 ARG QD 47 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.107 0 0
1 73 ARG QG 125 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.079 0 0
1 74 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.051 0 0
1 74 ARG QG 45 no 85.0 99.6 0.441 0.443 0.002 14 3 no 0.137 0 0
1 75 LEU QB 18 no 100.0 99.7 1.099 1.103 0.003 39 18 no 0.137 0 0
1 75 LEU QD 6 no 100.0 98.9 7.065 7.142 0.077 53 13 no 0.380 0 0
1 76 VAL QG 24 no 100.0 100.0 7.385 7.387 0.003 30 3 no 0.106 0 0
1 77 TYR QB 70 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 79 MET QG 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 PRO QB 133 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 80 PRO QD 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 PRO QG 46 no 100.0 99.7 0.190 0.191 0.001 14 4 no 0.057 0 0
1 81 ASP QB 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 82 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 82 PRO QD 68 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 82 PRO QG 33 no 100.0 100.0 1.261 1.261 0.000 19 4 no 0.060 0 0
1 83 PRO QD 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.022 0 0
1 83 PRO QG 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 84 PHE QB 57 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 85 PRO QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 85 PRO QD 50 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 86 ILE QG 56 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 88 ASN QB 123 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.102 0 0
1 88 ASN QD 94 no 0.0 0.0 0.000 0.010 0.010 6 0 no 0.402 0 0
1 89 HIS QB 65 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 90 ARG QD 80 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.158 0 0
1 93 LEU QB 40 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.039 0 0
1 93 LEU QD 4 no 100.0 99.4 7.064 7.109 0.045 54 17 no 0.292 0 0
1 96 VAL QG 32 no 100.0 99.9 3.185 3.188 0.004 19 0 no 0.135 0 0
1 97 PRO QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 97 PRO QD 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 ARG QB 83 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.034 0 0
1 99 ASP QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 ASP QB 120 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.123 0 0
1 102 HIS QB 67 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.028 0 0
1 103 CYS QB 44 no 100.0 0.0 0.000 0.000 0.000 14 2 no 0.034 0 0
1 105 VAL QG 16 no 100.0 99.7 6.069 6.086 0.018 40 8 no 0.214 0 0
1 106 VAL QG 19 no 100.0 100.0 2.080 2.080 0.000 35 6 no 0.000 0 0
1 107 TRP QB 85 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.067 0 0
1 110 MET QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 MET QG 36 no 0.0 0.0 0.000 0.019 0.019 16 0 no 0.274 0 0
1 111 PHE QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 112 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 113 CYS QB 28 no 100.0 99.0 0.406 0.410 0.004 20 0 no 0.152 0 0
1 114 SER QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 PRO QB 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLU QB 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 GLU QG 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ARG QG 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 120 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.089 0 0
1 120 GLU QG 55 no 100.0 0.0 0.000 0.002 0.002 12 6 no 0.200 0 0
1 121 LEU QB 82 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 121 LEU QD 5 no 100.0 100.0 10.882 10.883 0.000 54 19 no 0.089 0 0
1 122 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 124 VAL QG 22 no 100.0 100.0 6.744 6.746 0.002 34 12 no 0.200 0 0
1 125 ILE QG 61 no 100.0 100.0 0.863 0.863 0.000 11 4 no 0.037 0 0
1 126 GLY QA 26 no 100.0 100.0 0.522 0.522 0.000 22 6 no 0.021 0 0
1 127 ASP QB 91 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 128 GLY QA 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 129 VAL QG 25 no 100.0 100.0 2.050 2.050 0.000 24 2 no 0.000 0 0
1 130 PHE QB 27 no 100.0 99.3 0.735 0.740 0.005 21 9 no 0.146 0 0
1 132 VAL QG 12 no 100.0 99.0 9.034 9.129 0.095 47 17 no 0.358 0 0
1 133 GLY QA 64 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 134 LEU QB 51 no 100.0 100.0 0.488 0.488 0.000 12 4 no 0.034 0 0
1 134 LEU QD 3 no 100.0 99.8 6.365 6.376 0.011 57 16 no 0.147 0 0
1 135 ASN QB 39 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.043 0 0
1 135 ASN QD 63 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.078 0 0
1 137 LEU QB 38 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 137 LEU QD 8 no 100.0 99.4 8.638 8.686 0.048 50 16 no 0.310 0 0
1 139 GLU QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 GLU QG 78 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.076 0 0
1 140 ARG QB 77 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.093 0 0
1 140 ARG QD 35 no 0.0 0.0 0.000 0.004 0.004 18 8 no 0.171 0 0
1 140 ARG QG 62 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 141 TYR QB 81 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 142 GLY QA 116 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.114 0 0
1 143 ARG QB 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 143 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 144 LEU QB 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 144 LEU QD 89 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 145 GLU QG 114 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.032 0 0
stop_
save_
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