NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
630289 |
5yi9   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5yi9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 131
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.8
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 3.1
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 312.043
_Stereo_assign_list.Total_e_high_states 405.452
_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 7 GLU QB 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 MET QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 MET QG 9 no 97.5 99.9 0.714 0.715 0.001 21 12 no 0.057 0 0
1 13 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 LEU QB 17 no 100.0 100.0 2.396 2.396 0.000 15 4 no 0.010 0 0
1 14 LEU QD 4 no 97.5 0.0 0.000 0.012 0.012 34 16 no 0.200 0 0
1 15 GLN QB 45 no 100.0 100.0 2.063 2.063 0.000 8 0 no 0.019 0 0
1 15 GLN QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.013 0 0
1 16 ARG QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 16 ARG QG 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 17 ILE QG 27 no 100.0 100.0 1.990 1.990 0.000 11 0 no 0.002 0 0
1 18 HIS QB 29 no 100.0 100.0 2.945 2.945 0.000 11 2 no 0.013 0 0
1 20 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 20 GLU QG 37 no 100.0 100.0 1.394 1.394 0.000 9 0 no 0.044 0 0
1 21 ILE QG 103 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.010 0 0
1 22 LYS QD 129 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LYS QE 107 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 22 LYS QG 102 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ASN QB 101 no 5.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 23 ASN QD 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.065 0 0
1 25 LEU QB 26 no 100.0 99.9 2.050 2.052 0.002 12 5 no 0.128 0 0
1 25 LEU QD 11 no 100.0 0.0 0.000 0.008 0.008 20 6 no 0.156 0 0
1 26 LYS QB 99 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 26 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 27 ILE QG 67 no 100.0 100.0 0.711 0.711 0.000 6 0 no 0.000 0 0
1 28 ASP QB 128 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 29 ASN QB 98 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 LEU QB 16 no 100.0 100.0 0.756 0.756 0.000 15 4 no 0.002 0 0
1 30 LEU QD 3 no 100.0 100.0 19.643 19.649 0.005 38 9 no 0.100 0 0
1 31 ASP QB 127 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 VAL QG 25 no 100.0 0.0 0.000 0.006 0.006 12 0 no 0.216 0 0
1 33 ASN QB 66 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.112 0 0
1 33 ASN QD 126 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 34 ARG QD 97 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 34 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 35 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 ILE QG 28 no 100.0 100.0 2.751 2.751 0.000 11 1 no 0.018 0 0
1 37 GLU QB 96 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QG 95 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 39 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 39 LEU QD 2 no 100.0 100.0 23.037 23.043 0.006 40 6 no 0.094 0 0
1 40 ASP QB 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.009 0 0
1 41 GLU QG 62 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.041 0 0
1 42 LEU QB 8 no 100.0 100.0 0.726 0.726 0.000 22 7 no 0.011 0 0
1 42 LEU QD 14 no 100.0 0.0 0.000 0.002 0.002 16 4 no 0.097 0 0
1 44 SER QB 125 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 LEU QB 13 no 100.0 100.0 1.435 1.435 0.000 18 4 no 0.001 0 0
1 45 LEU QD 1 no 100.0 99.9 14.587 14.595 0.008 42 8 no 0.153 0 0
1 46 GLN QB 94 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 46 GLN QG 93 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 VAL QG 5 no 2.5 0.0 0.000 0.006 0.006 24 6 no 0.200 0 0
1 49 MET QB 92 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 49 MET QG 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 GLN QG 91 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLN QB 21 no 100.0 100.0 1.469 1.469 0.000 13 0 no 0.015 0 0
1 51 GLN QE 50 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.068 0 0
1 51 GLN QG 123 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 53 GLN QB 31 no 100.0 99.9 1.351 1.351 0.001 10 0 no 0.086 0 0
1 53 GLN QG 42 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.014 0 0
1 54 LYS QB 90 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.014 0 0
1 54 LYS QD 122 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 54 LYS QG 121 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 HIS QB 18 no 100.0 100.0 1.199 1.199 0.000 14 4 no 0.035 0 0
1 57 GLU QG 120 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 MET QB 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 58 MET QG 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.002 0 0
1 59 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 62 LEU QB 34 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 62 LEU QD 12 no 100.0 0.0 0.000 0.002 0.002 20 8 no 0.081 0 0
1 63 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.032 0 0
1 63 LYS QG 89 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 LYS QB 61 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 64 LYS QE 88 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.022 0 0
1 64 LYS QG 87 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 66 ARG QB 119 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.026 0 0
1 67 ARG QB 118 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 ARG QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.039 0 0
1 68 PHE QB 6 no 100.0 100.0 1.618 1.619 0.000 23 2 no 0.043 0 0
1 69 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.024 0 0
1 70 VAL QG 10 no 0.0 0.0 0.000 0.003 0.003 20 4 no 0.133 0 0
1 71 SER QB 24 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 72 GLN QB 52 no 100.0 100.0 0.537 0.537 0.000 7 1 no 0.000 0 0
1 72 GLN QE 49 yes 97.5 100.0 0.547 0.548 0.000 8 4 no 0.022 0 0
1 73 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.027 0 0
1 74 ILE QG 85 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 MET QB 84 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 76 GLU QB 22 no 100.0 91.8 5.100 5.555 0.454 13 3 no 0.016 0 0
1 76 GLU QG 46 no 100.0 0.0 0.000 0.091 0.091 8 2 no 0.000 0 0
1 77 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 77 LYS QE 48 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.027 0 0
1 77 LYS QG 83 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 MET QG 56 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.008 0 0
1 81 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 81 LEU QD 7 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.040 0 0
1 82 TYR QB 82 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 83 ASN QB 30 no 100.0 100.0 1.320 1.320 0.000 10 0 no 0.006 0 0
1 83 ASN QD 81 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 84 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.009 0 0
1 86 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 86 LYS QG 117 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 87 ASN QB 79 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.055 0 0
1 87 ASN QD 116 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 88 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 88 MET QG 23 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.049 0 0
1 89 PHE QB 77 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 90 LEU QB 15 no 100.0 99.1 0.684 0.690 0.006 15 4 no 0.134 0 0
1 90 LEU QD 33 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.106 0 0
1 93 GLU QB 76 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 98 ILE QG 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 100 GLN QE 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 LEU QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.103 0 0
1 102 LEU QD 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.087 0 0
1 103 ASN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 104 LYS QG 114 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 119 ARG QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 120 ARG QG 38 no 80.0 0.0 0.000 172.198 172.198 8 0 yes 8.365 199 228
1 122 PHE QB 113 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 124 GLU QB 112 no 100.0 0.0 0.000 2.395 2.395 2 0 yes 2.901 24 36
1 125 ASP QB 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 127 ASP QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 129 GLU QB 109 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 131 GLU QB 53 no 0.0 0.0 0.000 11.850 11.850 6 0 yes 4.825 64 73
1 132 ASP QB 108 no 100.0 0.0 0.000 0.017 0.017 2 0 no 0.227 0 0
1 136 PHE QD 51 no 55.0 1.9 2.385 127.340 124.955 7 0 yes 9.278 120 142
1 138 GLN QB 69 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.273 0 0
stop_
save_
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