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 |
|
|
637951 |
6d74   |
30458 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6d74
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 117
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 9.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 44.156
_Stereo_assign_list.Total_e_high_states 52.830
_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 GLU QB 115 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.164 0 0
1 5 LEU QB 114 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.260 0 0
1 5 LEU QD 4 no 55.0 6.0 0.131 2.188 2.056 24 8 yes 1.009 2 88
1 6 LYS QB 113 no 100.0 0.0 0.000 0.042 0.042 4 0 no 0.345 0 0
1 8 ILE QG 112 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 11 LEU QB 111 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLY QA 19 no 100.0 0.0 0.000 0.375 0.375 16 8 no 0.590 0 12
1 13 GLN QE 50 no 100.0 0.0 0.000 0.440 0.440 8 0 no 0.681 0 12
1 14 VAL QG 110 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 LYS QG 109 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.109 0 0
1 18 ARG QG 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 CYS QB 30 no 100.0 0.0 0.000 0.009 0.009 12 0 no 0.108 0 0
1 20 GLU QG 107 no 100.0 0.0 0.000 0.014 0.014 4 0 no 0.253 0 0
1 21 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 21 GLU QG 105 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.185 0 0
1 22 MET QG 104 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.139 0 0
1 23 LYS QB 49 no 100.0 0.0 0.000 0.177 0.177 8 0 no 0.618 0 10
1 23 LYS QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 TYR QB 48 no 100.0 0.0 0.000 0.172 0.172 8 0 no 0.469 0 0
1 25 CYS QB 52 no 0.0 0.0 0.000 0.051 0.051 8 8 no 0.000 0 0
1 28 GLN QE 20 no 100.0 96.4 3.478 3.607 0.129 13 0 no 0.383 0 0
1 29 CYS QB 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LEU QD 2 no 90.0 9.5 0.057 0.595 0.538 43 7 no 0.521 0 2
1 34 HIS QB 101 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.075 0 0
1 35 ARG QD 100 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.090 0 0
1 35 ARG QG 99 no 100.0 0.0 0.000 0.626 0.626 4 0 yes 0.763 0 28
1 35 ARG QH1 117 yes 95.0 13.5 1.477 10.945 9.468 1 0 yes 3.378 20 20
1 35 ARG QH2 116 yes 100.0 21.3 2.600 12.184 9.584 1 0 yes 3.427 20 20
1 36 VAL QG 18 no 100.0 0.0 0.000 0.411 0.411 16 8 no 0.590 0 12
1 37 LEU QB 47 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 37 LEU QD 15 no 5.0 0.0 0.000 0.283 0.283 16 0 no 0.477 0 0
1 39 LEU QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 LEU QD 3 no 100.0 0.0 0.000 1.713 1.713 24 0 yes 1.194 12 57
1 42 PRO QB 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 PRO QD 53 no 100.0 0.0 0.000 0.002 0.002 7 0 no 0.086 0 0
1 42 PRO QG 96 no 100.0 0.0 0.000 0.086 0.086 4 0 no 0.561 0 4
1 43 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 43 LEU QD 45 no 100.0 0.0 0.000 0.238 0.238 8 0 no 0.642 0 4
1 44 GLU QB 95 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 MET QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 46 LEU QB 44 no 15.0 0.0 0.000 0.279 0.279 8 0 no 0.566 0 6
1 46 LEU QD 43 no 100.0 0.0 0.000 0.134 0.134 8 0 no 0.519 0 4
1 47 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLN QE 42 no 100.0 0.0 0.000 0.081 0.081 8 0 no 0.487 0 0
1 51 LYS QB 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 53 SER QB 90 no 5.0 0.0 0.000 0.530 0.530 4 0 no 0.724 0 22
1 55 PRO QD 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 59 LEU QB 41 no 100.0 0.0 0.000 0.009 0.009 8 0 no 0.274 0 0
1 63 MET QB 88 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.077 0 0
1 63 MET QG 5 no 100.0 36.6 0.913 2.496 1.582 23 8 yes 1.271 7 21
1 64 ASN QB 10 no 100.0 0.0 0.000 0.008 0.008 20 8 no 0.097 0 0
1 64 ASN QD 17 no 100.0 0.0 0.000 0.001 0.001 16 8 no 0.097 0 0
1 65 ARG QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QB 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 70 LEU QD 14 no 0.0 0.0 0.000 0.361 0.361 16 0 no 0.663 0 14
1 71 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLU QG 83 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.109 0 0
1 74 ASN QB 13 no 100.0 0.0 0.000 0.032 0.032 16 0 no 0.412 0 0
1 75 GLY QA 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 77 ILE QG 31 no 10.0 1.0 0.001 0.118 0.117 11 7 no 0.416 0 0
1 79 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 79 LYS QE 81 no 0.0 0.0 0.000 0.093 0.093 4 0 no 0.457 0 0
1 80 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 81 SER QB 80 no 100.0 0.0 0.000 0.243 0.243 4 0 no 0.493 0 0
1 85 ASN QB 79 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 PHE QB 39 no 100.0 0.0 0.000 0.428 0.428 8 0 no 0.600 0 10
1 90 LEU QD 12 no 30.0 0.0 0.000 3.033 3.033 16 0 yes 1.194 19 91
1 95 ASP QB 78 no 100.0 0.0 0.000 0.914 0.914 4 0 yes 1.294 2 32
1 98 LEU QB 28 no 100.0 0.0 0.000 0.055 0.055 12 0 no 0.563 0 2
1 98 LEU QD 1 no 35.0 0.0 0.001 1.742 1.742 44 8 yes 0.929 0 62
1 99 PHE QB 77 no 100.0 0.0 0.000 0.109 0.109 4 0 no 0.447 0 0
1 100 LYS QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 LYS QG 75 no 100.0 0.0 0.000 0.029 0.029 4 0 no 0.182 0 0
1 102 VAL QG 8 no 100.0 0.0 0.000 0.049 0.049 20 0 no 0.470 0 0
1 103 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 ARG QD 72 no 100.0 0.0 0.000 0.332 0.332 4 0 no 0.775 0 14
1 106 LEU QB 27 no 95.0 0.0 0.000 0.223 0.223 12 0 no 0.730 0 8
1 106 LEU QD 11 no 80.0 1.9 0.016 0.859 0.842 16 0 no 0.653 0 29
1 107 SER QB 26 no 100.0 0.0 0.000 0.007 0.007 12 0 no 0.256 0 0
1 108 ASP QB 25 no 100.0 0.0 0.000 0.077 0.077 12 0 no 0.459 0 0
1 109 VAL QG 7 no 100.0 0.0 0.000 0.043 0.043 20 0 no 0.504 0 2
1 110 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 111 LYS QB 24 no 0.0 0.0 0.000 0.014 0.014 12 0 no 0.193 0 0
1 111 LYS QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 GLU QG 37 no 100.0 0.0 0.000 0.028 0.028 8 0 no 0.303 0 0
1 113 LEU QB 36 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 113 LEU QD 6 no 100.0 0.0 0.000 1.376 1.376 20 0 yes 0.759 0 50
1 114 SER QB 23 no 0.0 0.0 0.000 0.043 0.043 12 0 no 0.367 0 0
1 116 LEU QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 LEU QD 69 no 100.0 0.0 0.000 0.081 0.081 4 0 no 0.395 0 0
1 117 LEU QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 117 LEU QD 9 no 100.0 0.0 0.000 0.296 0.296 20 8 no 0.556 0 4
1 118 GLN QE 67 no 95.0 0.0 0.000 0.313 0.313 4 0 no 0.637 0 14
1 118 GLN QG 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 119 VAL QG 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 GLU QB 64 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.119 0 0
1 120 GLU QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 123 MET QB 16 no 0.0 0.0 0.000 0.047 0.047 16 8 no 0.521 0 2
1 124 PRO QD 35 no 100.0 0.0 0.000 0.054 0.054 8 0 no 0.405 0 0
1 125 VAL QG 34 no 0.0 0.0 0.000 0.232 0.232 8 0 no 0.680 0 8
1 127 PRO QD 62 no 100.0 0.0 0.000 0.352 0.352 4 0 no 0.581 0 10
1 128 ILE QG 61 no 0.0 0.0 0.000 0.060 0.060 4 0 no 0.262 0 0
1 137 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 137 GLU QG 60 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.246 0 0
1 138 ASP QB 22 no 100.0 0.0 0.000 0.200 0.200 12 0 no 0.755 0 6
1 139 GLN QE 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 139 GLN QG 58 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.252 0 0
1 147 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 149 PHE QB 21 no 90.0 0.0 0.000 3.172 3.172 12 0 yes 1.563 21 57
1 150 GLN QE 32 no 100.0 0.0 0.000 0.029 0.029 8 0 no 0.501 0 2
1 151 MET QG 56 no 100.0 0.0 0.000 0.020 0.020 4 0 no 0.265 0 0
1 152 LEU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 154 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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