NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
638443 |
6i57   |
34329 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6i57
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 173
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 2.9
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.383
_Stereo_assign_list.Total_e_high_states 318.731
_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 2 PRO QD 173 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 PRO QG 172 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 MET QG 156 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 LYS QB 81 no 100.0 100.0 3.120 3.120 0.000 9 0 no 0.042 0 0
1 7 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 9 LEU QB 19 no 100.0 100.0 4.742 4.743 0.000 17 2 no 0.061 0 0
1 9 LEU QD 38 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.084 0 0
1 10 LYS QB 40 no 100.0 99.8 3.381 3.387 0.006 13 0 no 0.196 0 0
1 10 LYS QE 122 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.059 0 0
1 10 LYS QG 94 no 100.0 100.0 1.030 1.030 0.000 8 3 no 0.000 0 0
1 11 GLU QB 155 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLU QG 121 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.029 0 0
1 12 GLU QB 154 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 GLU QG 120 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.077 0 0
1 13 GLY QA 128 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 14 ASN QB 98 no 100.0 99.9 0.433 0.434 0.000 7 2 no 0.065 0 0
1 14 ASN QD 96 no 35.0 99.5 0.057 0.057 0.000 8 4 no 0.068 0 0
1 15 GLN QE 59 no 95.0 98.5 0.315 0.320 0.005 11 2 no 0.274 0 0
1 15 GLN QG 153 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 16 CYS QB 90 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 17 VAL QG 9 no 100.0 100.0 24.660 24.661 0.001 29 0 no 0.085 0 0
1 18 ASN QD 92 no 100.0 99.5 1.678 1.686 0.008 8 1 no 0.274 0 0
1 19 ASP QB 152 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QB 151 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 20 LYS QG 171 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 ASN QB 150 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.094 0 0
1 21 ASN QD 71 no 100.0 100.0 4.285 4.285 0.000 10 2 no 0.055 0 0
1 22 TYR QB 119 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 LYS QG 118 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.059 0 0
1 24 ASP QB 127 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.069 0 0
1 26 LEU QB 46 no 100.0 100.0 1.362 1.362 0.000 13 4 no 0.000 0 0
1 26 LEU QD 11 no 100.0 0.0 0.000 0.002 0.002 26 8 no 0.082 0 0
1 28 LYS QB 54 no 100.0 100.0 0.333 0.333 0.000 12 2 no 0.000 0 0
1 28 LYS QG 149 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 29 TYR QB 80 no 100.0 99.7 0.533 0.534 0.001 9 0 no 0.073 0 0
1 30 SER QB 148 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 31 GLU QB 53 no 100.0 100.0 1.194 1.194 0.000 12 2 no 0.002 0 0
1 32 CYS QB 70 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 33 LEU QB 93 no 100.0 100.0 1.081 1.081 0.000 8 2 no 0.049 0 0
1 33 LEU QD 35 no 100.0 0.0 0.000 0.002 0.002 14 2 no 0.094 0 0
1 34 LYS QG 147 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 36 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 36 ASN QD 32 no 100.0 99.9 1.023 1.023 0.001 15 6 no 0.042 0 0
1 37 ASN QB 146 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 ASN QD 79 no 100.0 99.7 2.574 2.583 0.009 9 0 no 0.139 0 0
1 38 LYS QB 158 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 LYS QD 157 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 38 LYS QG 117 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.269 0 0
1 39 GLU QB 21 no 100.0 100.0 0.977 0.977 0.000 16 2 no 0.037 0 0
1 39 GLU QG 52 no 100.0 0.0 0.000 0.001 0.001 12 2 no 0.042 0 0
1 42 ILE QG 89 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.029 0 0
1 43 TYR QB 88 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 45 ASN QB 116 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 45 ASN QD 115 no 55.0 40.7 0.004 0.011 0.007 6 0 no 0.387 0 0
1 46 ARG QB 69 no 100.0 99.9 1.373 1.375 0.001 10 0 no 0.080 0 0
1 46 ARG QD 114 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 46 ARG QG 170 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 95 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 48 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.024 0 0
1 49 CYS QB 30 no 100.0 100.0 1.572 1.572 0.000 15 4 no 0.000 0 0
1 50 TYR QB 113 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 51 LEU QB 51 no 100.0 100.0 3.015 3.015 0.000 12 2 no 0.020 0 0
1 51 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 18 6 no 0.000 0 0
1 52 LYS QB 145 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LYS QD 169 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 52 LYS QG 168 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 LEU QB 31 no 100.0 100.0 0.775 0.775 0.000 15 6 no 0.000 0 0
1 53 LEU QD 13 no 100.0 0.0 0.000 0.000 0.000 22 6 no 0.040 0 0
1 54 CYS QB 167 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.036 0 0
1 55 GLN QB 34 no 100.0 100.0 0.789 0.789 0.000 14 0 no 0.000 0 0
1 55 GLN QE 56 no 100.0 100.0 1.117 1.117 0.000 12 4 no 0.040 0 0
1 55 GLN QG 112 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 56 PHE QB 126 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 57 GLU QB 91 no 100.0 100.0 0.626 0.626 0.000 8 1 no 0.013 0 0
1 57 GLU QG 125 no 100.0 0.0 0.000 0.008 0.008 6 2 no 0.141 0 0
1 58 GLU QB 78 no 100.0 100.0 0.877 0.877 0.000 9 0 no 0.031 0 0
1 58 GLU QG 144 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.093 0 0
1 60 LYS QB 143 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.006 0 0
1 60 LYS QD 58 no 90.0 84.3 1.113 1.319 0.207 11 2 yes 1.223 2 5
1 60 LYS QE 84 no 80.0 41.6 0.435 1.046 0.611 9 3 yes 1.365 6 11
1 60 LYS QG 111 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.075 0 0
1 61 GLN QE 61 no 80.0 81.8 0.035 0.042 0.008 11 3 no 0.547 0 2
1 61 GLN QG 60 no 100.0 100.0 0.965 0.965 0.000 11 3 no 0.016 0 0
1 62 ASP QB 142 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 CYS QB 166 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 ASP QB 110 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.118 0 0
1 65 GLN QB 36 no 100.0 99.2 0.310 0.312 0.002 14 3 no 0.182 0 0
1 65 GLN QE 75 no 95.0 98.2 0.724 0.737 0.013 10 5 no 0.351 0 0
1 65 GLN QG 49 no 100.0 0.0 0.000 0.008 0.008 12 0 no 0.332 0 0
1 67 LEU QB 29 no 100.0 99.9 2.282 2.284 0.002 15 4 no 0.070 0 0
1 67 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 26 4 no 0.029 0 0
1 68 GLN QE 159 no 30.0 99.9 0.444 0.445 0.000 3 0 no 0.068 0 0
1 68 GLN QG 109 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
1 69 LEU QB 55 no 100.0 100.0 0.236 0.236 0.000 12 4 no 0.000 0 0
1 69 LEU QD 6 no 100.0 99.9 13.419 13.433 0.013 37 10 no 0.351 0 0
1 71 ASP QB 108 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 72 GLY QA 62 no 100.0 100.0 1.888 1.888 0.000 11 4 no 0.000 0 0
1 73 ASN QD 33 no 100.0 100.0 0.597 0.597 0.000 14 0 no 0.028 0 0
1 74 VAL QG 4 no 100.0 97.4 14.514 14.908 0.394 42 15 yes 1.016 1 9
1 75 LYS QB 141 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.178 0 0
1 75 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 77 PHE QB 83 no 100.0 100.0 2.095 2.096 0.000 9 3 no 0.029 0 0
1 78 TYR QB 85 no 100.0 100.0 0.131 0.131 0.000 9 4 no 0.000 0 0
1 79 ARG QB 87 no 100.0 100.0 1.044 1.044 0.000 8 0 no 0.000 0 0
1 79 ARG QD 165 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.056 0 0
1 79 ARG QG 139 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 80 ARG QB 107 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 80 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 LEU QB 39 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 82 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 18 4 no 0.000 0 0
1 84 HIS QB 27 no 100.0 100.0 3.637 3.637 0.000 15 2 no 0.031 0 0
1 85 LYS QB 106 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 GLY QA 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 87 LEU QB 63 no 100.0 100.0 1.071 1.071 0.000 11 6 no 0.010 0 0
1 87 LEU QD 2 no 100.0 100.0 33.955 33.968 0.014 45 15 no 0.141 0 0
1 88 LYS QG 137 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ASN QB 14 no 100.0 99.9 4.879 4.881 0.002 21 8 no 0.094 0 0
1 89 ASN QD 16 no 95.0 98.9 0.096 0.097 0.001 19 13 no 0.562 0 1
1 90 TYR QB 76 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 91 GLN QB 47 no 100.0 100.0 0.849 0.849 0.000 13 5 no 0.000 0 0
1 91 GLN QE 48 no 100.0 99.9 0.282 0.282 0.000 13 6 no 0.083 0 0
1 92 LYS QB 24 no 100.0 99.8 1.194 1.196 0.003 16 4 no 0.080 0 0
1 92 LYS QD 136 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 LYS QG 25 no 100.0 97.9 4.566 4.665 0.099 16 5 no 0.562 0 1
1 93 SER QB 15 no 100.0 99.7 5.558 5.574 0.016 19 3 no 0.139 0 0
1 94 LEU QB 45 no 100.0 100.0 5.454 5.455 0.001 13 4 no 0.045 0 0
1 94 LEU QD 37 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 95 ILE QG 97 no 100.0 100.0 0.391 0.391 0.000 7 0 no 0.000 0 0
1 96 ASP QB 68 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 97 LEU QB 23 no 100.0 100.0 3.833 3.833 0.000 16 4 no 0.033 0 0
1 97 LEU QD 3 no 100.0 100.0 23.934 23.944 0.010 44 6 no 0.104 0 0
1 98 ASN QB 44 no 100.0 99.8 2.513 2.518 0.005 13 4 no 0.090 0 0
1 98 ASN QD 43 no 100.0 99.9 0.732 0.732 0.000 13 4 no 0.055 0 0
1 99 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 99 LYS QD 28 no 100.0 98.2 1.578 1.607 0.029 15 4 no 0.136 0 0
1 99 LYS QG 41 no 100.0 99.7 0.918 0.922 0.003 13 1 no 0.126 0 0
1 100 VAL QG 1 no 100.0 99.9 43.670 43.694 0.023 45 11 no 0.170 0 0
1 101 ILE QG 66 no 100.0 100.0 1.022 1.022 0.000 10 0 no 0.009 0 0
1 102 LEU QD 74 no 100.0 100.0 2.816 2.817 0.000 10 4 no 0.041 0 0
1 103 LEU QB 26 no 100.0 93.9 0.558 0.594 0.036 16 9 no 0.000 0 0
1 103 LEU QD 8 no 75.0 75.2 7.457 9.916 2.459 34 14 yes 1.399 18 43
1 104 ASP QB 73 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 105 PRO QD 135 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.070 0 0
1 105 PRO QG 163 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.080 0 0
1 106 SER QB 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 ILE QG 65 no 100.0 0.0 0.000 0.007 0.007 10 0 no 0.112 0 0
1 108 ILE QG 77 no 100.0 100.0 0.932 0.932 0.000 9 0 no 0.023 0 0
1 109 GLU QB 105 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 109 GLU QG 104 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.096 0 0
1 111 LYS QG 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 112 MET QB 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 MET QG 64 no 100.0 99.5 1.363 1.370 0.008 10 0 no 0.122 0 0
1 113 GLU QG 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 LEU QB 42 no 95.0 91.2 2.508 2.749 0.241 13 4 yes 1.664 2 3
1 114 LEU QD 124 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 115 GLU QB 103 no 100.0 99.5 1.599 1.608 0.009 6 0 no 0.130 0 0
1 115 GLU QG 102 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 116 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 GLU QG 101 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 117 VAL QG 5 no 100.0 100.0 30.074 30.075 0.001 40 8 no 0.060 0 0
1 119 ARG QB 100 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.043 0 0
1 119 ARG QD 131 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.052 0 0
1 119 ARG QG 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.033 0 0
1 120 LEU QB 72 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 120 LEU QD 22 no 0.0 0.0 0.000 0.021 0.021 16 4 no 0.163 0 0
1 121 LEU QB 12 no 100.0 100.0 9.197 9.198 0.000 24 7 no 0.021 0 0
1 121 LEU QD 7 no 100.0 100.0 11.087 11.089 0.002 35 14 no 0.090 0 0
1 122 ASN QB 82 no 100.0 99.9 2.230 2.232 0.002 9 2 no 0.078 0 0
1 122 ASN QD 20 no 100.0 98.5 1.239 1.258 0.018 17 5 no 0.181 0 0
1 123 LEU QB 86 no 0.0 0.0 0.000 0.005 0.005 8 0 no 0.109 0 0
1 123 LEU QD 99 no 5.0 0.0 0.000 0.011 0.011 6 0 no 0.148 0 0
1 124 LYS QB 129 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.326 0 0
1 125 ASP QB 160 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.187 0 0
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 3:59:50 PM GMT (wattos1)