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 |
|
|
626073 |
5vfk   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5vfk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 169
_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 0.200
_Stereo_assign_list.Total_e_high_states 229.536
_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 ILE QG 151 no 100.0 0.0 0.000 0.000 0.000 7 7 no 0.000 0 0
1 3 ASP QB 160 no 40.0 72.9 0.016 0.022 0.006 3 1 no 0.170 0 0
1 5 ILE QG 118 no 75.0 99.8 0.963 0.965 0.002 13 12 no 0.114 0 0
1 6 PHE QB 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 ILE QG 134 no 25.0 83.1 0.012 0.014 0.002 9 4 no 0.116 0 0
1 9 GLY QA 143 no 40.0 99.7 0.188 0.188 0.000 8 4 no 0.085 0 0
1 10 LEU QB 157 no 70.0 99.5 0.135 0.135 0.001 4 2 no 0.073 0 0
1 10 LEU QD 145 no 60.0 100.0 0.077 0.077 0.000 8 5 no 0.010 0 0
1 12 ASP QB 142 no 100.0 99.7 0.798 0.801 0.002 8 2 no 0.127 0 0
1 13 ILE QG 132 no 15.0 94.7 0.030 0.032 0.002 9 2 no 0.108 0 0
1 14 PHE QB 84 no 40.0 89.2 0.009 0.011 0.001 20 8 no 0.068 0 0
1 16 SER QB 130 no 100.0 100.0 0.876 0.876 0.000 10 9 no 0.022 0 0
1 18 PRO QB 46 no 65.0 83.7 0.004 0.005 0.001 29 19 no 0.050 0 0
1 18 PRO QD 26 no 90.0 99.8 0.147 0.148 0.000 35 23 no 0.032 0 0
1 18 PRO QG 51 no 100.0 99.9 1.286 1.287 0.001 27 16 no 0.052 0 0
1 20 GLU QG 60 no 100.0 100.0 0.884 0.884 0.000 24 7 no 0.063 0 0
1 21 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 30 13 no 0.042 0 0
1 22 VAL QG 31 no 100.0 99.9 4.283 4.286 0.003 33 17 no 0.108 0 0
1 24 ILE QG 27 no 100.0 100.0 0.462 0.462 0.000 34 19 no 0.031 0 0
1 25 LYS QB 24 no 100.0 99.5 1.524 1.531 0.008 36 18 no 0.126 0 0
1 26 ASP QB 14 no 100.0 95.7 0.096 0.101 0.004 44 25 no 0.143 0 0
1 28 LEU QB 68 no 100.0 93.8 0.063 0.068 0.004 23 15 no 0.126 0 0
1 28 LEU QD 1 no 100.0 100.0 17.760 17.765 0.005 93 39 no 0.077 0 0
1 29 ASP QB 66 no 80.0 70.9 0.001 0.002 0.001 23 14 no 0.043 0 0
1 30 GLY QA 74 no 100.0 99.7 0.346 0.347 0.001 21 4 no 0.082 0 0
1 31 LYS QB 58 no 70.0 11.6 0.001 0.008 0.007 25 14 no 0.126 0 0
1 32 LEU QB 47 no 100.0 100.0 0.840 0.840 0.000 28 8 no 0.000 0 0
1 32 LEU QD 141 no 100.0 100.0 2.117 2.117 0.000 8 2 no 0.000 0 0
1 33 LYS QG 99 no 95.0 99.8 0.993 0.995 0.002 16 6 no 0.067 0 0
1 34 ILE QG 75 no 100.0 100.0 2.019 2.019 0.000 21 6 no 0.068 0 0
1 35 ARG QD 42 no 100.0 99.8 0.416 0.416 0.001 30 17 no 0.099 0 0
1 36 LEU QB 38 no 5.0 79.1 0.004 0.005 0.001 31 14 no 0.068 0 0
1 36 LEU QD 4 no 100.0 100.0 17.863 17.867 0.004 67 18 no 0.077 0 0
1 37 ASN QB 136 no 20.0 86.2 0.024 0.028 0.004 9 5 no 0.112 0 0
1 37 ASN QD 94 no 100.0 96.2 0.080 0.083 0.003 17 3 no 0.149 0 0
1 38 ASN QB 81 no 100.0 99.2 0.071 0.071 0.001 21 13 no 0.053 0 0
1 38 ASN QD 112 no 35.0 99.9 0.017 0.017 0.000 14 9 no 0.011 0 0
1 39 ASN QB 114 no 100.0 100.0 0.036 0.036 0.000 14 10 no 0.000 0 0
1 39 ASN QD 125 no 60.0 99.9 0.243 0.244 0.000 11 5 no 0.042 0 0
1 40 PHE QB 67 no 100.0 100.0 2.008 2.009 0.001 23 15 no 0.068 0 0
1 41 TYR QB 44 no 100.0 100.0 1.330 1.330 0.000 29 9 no 0.054 0 0
1 43 GLU QB 123 no 100.0 99.9 0.303 0.303 0.000 11 4 no 0.048 0 0
1 43 GLU QG 40 no 100.0 99.6 0.505 0.507 0.002 31 19 no 0.073 0 0
1 45 LYS QB 62 no 100.0 99.9 1.362 1.363 0.001 24 12 no 0.061 0 0
1 46 LYS QB 152 no 100.0 100.0 0.219 0.220 0.000 6 2 no 0.018 0 0
1 46 LYS QD 166 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 46 LYS QE 108 no 70.0 99.7 0.203 0.204 0.001 15 11 no 0.060 0 0
1 46 LYS QG 111 no 85.0 96.0 0.035 0.036 0.001 14 9 no 0.117 0 0
1 47 ASP QB 77 no 100.0 100.0 1.488 1.488 0.000 21 9 no 0.013 0 0
1 48 GLU QB 105 no 100.0 100.0 0.047 0.047 0.000 15 7 no 0.000 0 0
1 48 GLU QG 33 no 100.0 99.4 0.125 0.126 0.001 33 19 no 0.052 0 0
1 49 VAL QG 16 no 100.0 100.0 7.459 7.461 0.001 42 19 no 0.054 0 0
1 50 GLU QG 59 no 70.0 97.2 0.064 0.066 0.002 25 17 no 0.060 0 0
1 52 LEU QB 52 no 100.0 100.0 0.045 0.045 0.000 26 9 no 0.000 0 0
1 52 LEU QD 122 no 100.0 100.0 0.637 0.637 0.000 12 5 no 0.000 0 0
1 53 SER QB 15 no 100.0 98.1 0.051 0.052 0.001 43 22 no 0.093 0 0
1 54 SER QB 156 no 60.0 92.8 0.004 0.004 0.000 4 1 no 0.064 0 0
1 55 ARG QB 102 no 100.0 99.9 0.786 0.786 0.000 15 5 no 0.069 0 0
1 55 ARG QG 117 no 55.0 83.8 0.001 0.001 0.000 13 7 no 0.048 0 0
1 56 ILE QG 45 no 100.0 98.7 0.232 0.235 0.003 29 18 no 0.057 0 0
1 57 PRO QB 19 no 100.0 99.9 1.196 1.197 0.001 40 21 no 0.051 0 0
1 57 PRO QD 9 no 100.0 99.8 1.060 1.062 0.002 52 25 no 0.069 0 0
1 57 PRO QG 18 no 100.0 99.1 0.077 0.078 0.001 41 25 no 0.054 0 0
1 58 LEU QB 43 no 100.0 100.0 2.826 2.826 0.000 29 8 no 0.043 0 0
1 58 LEU QD 21 no 100.0 98.9 0.279 0.282 0.003 37 17 no 0.095 0 0
1 59 TYR QB 69 no 100.0 100.0 0.776 0.776 0.000 22 5 no 0.012 0 0
1 60 LEU QB 83 no 100.0 100.0 0.248 0.248 0.000 21 15 no 0.031 0 0
1 60 LEU QD 25 no 100.0 100.0 3.979 3.980 0.000 35 18 no 0.051 0 0
1 61 TRP QB 8 no 100.0 100.0 0.045 0.045 0.000 52 19 no 0.004 0 0
1 62 SER QB 64 no 100.0 99.9 2.377 2.378 0.002 23 10 no 0.068 0 0
1 63 LEU QB 17 no 100.0 99.9 1.103 1.104 0.001 42 26 no 0.068 0 0
1 63 LEU QD 5 no 100.0 100.0 21.705 21.709 0.003 67 26 no 0.105 0 0
1 64 VAL QG 3 no 100.0 100.0 7.661 7.662 0.001 71 35 no 0.045 0 0
1 65 LYS QB 56 no 5.0 92.5 0.001 0.001 0.000 26 15 no 0.039 0 0
1 65 LYS QG 30 no 85.0 98.4 0.329 0.334 0.006 33 12 no 0.160 0 0
1 66 ILE QG 98 no 85.0 5.4 0.000 0.000 0.000 16 6 no 0.034 0 0
1 67 PRO QB 35 no 100.0 100.0 0.528 0.528 0.000 32 17 no 0.038 0 0
1 67 PRO QG 96 no 100.0 0.0 0.000 0.000 0.000 17 9 no 0.000 0 0
1 68 PHE QB 34 no 100.0 100.0 0.261 0.261 0.000 32 16 no 0.000 0 0
1 69 ILE QG 50 no 100.0 99.9 1.243 1.244 0.001 27 14 no 0.071 0 0
1 70 PHE QB 61 no 100.0 99.9 0.599 0.599 0.000 24 12 no 0.039 0 0
1 71 ILE QG 65 no 100.0 99.9 0.241 0.242 0.000 23 12 no 0.031 0 0
1 72 LYS QB 70 no 70.0 100.0 0.098 0.098 0.000 22 6 no 0.012 0 0
1 72 LYS QG 139 no 100.0 0.0 0.000 0.000 0.000 9 8 no 0.000 0 0
1 74 SER QB 119 no 90.0 98.2 0.038 0.039 0.001 12 2 no 0.088 0 0
1 75 GLU QB 115 no 100.0 100.0 0.643 0.644 0.000 13 5 no 0.041 0 0
1 76 ILE QG 95 no 15.0 97.7 0.021 0.022 0.000 17 8 no 0.051 0 0
1 77 GLY QA 53 no 100.0 97.9 0.171 0.175 0.004 26 12 no 0.107 0 0
1 78 GLU QB 121 no 100.0 100.0 1.072 1.072 0.000 12 4 no 0.000 0 0
1 78 GLU QG 103 no 100.0 100.0 4.366 4.366 0.001 15 6 no 0.042 0 0
1 79 TYR QB 78 no 100.0 100.0 0.953 0.953 0.000 21 11 no 0.019 0 0
1 80 PHE QB 36 no 100.0 98.0 0.085 0.086 0.002 31 8 no 0.075 0 0
1 81 VAL QG 7 no 100.0 100.0 16.441 16.446 0.004 53 27 no 0.124 0 0
1 82 SER QB 104 no 100.0 98.1 0.261 0.266 0.005 15 7 no 0.104 0 0
1 83 GLY QA 79 no 40.0 99.4 0.034 0.035 0.000 21 12 no 0.031 0 0
1 85 GLN QB 82 no 100.0 99.7 0.014 0.014 0.000 21 15 no 0.021 0 0
1 85 GLN QE 138 no 55.0 100.0 0.024 0.024 0.000 9 7 no 0.010 0 0
1 85 GLN QG 32 no 100.0 100.0 3.128 3.129 0.001 33 19 no 0.049 0 0
1 86 TRP QB 73 no 100.0 99.8 0.869 0.871 0.002 22 14 no 0.105 0 0
1 87 ASN QB 13 no 100.0 99.6 0.578 0.580 0.002 45 27 no 0.075 0 0
1 87 ASN QD 87 no 60.0 99.9 0.086 0.086 0.000 20 12 no 0.038 0 0
1 88 LYS QB 144 no 100.0 99.8 0.117 0.117 0.000 8 5 no 0.055 0 0
1 88 LYS QD 149 no 5.0 100.0 0.000 0.000 0.000 7 5 no 0.000 0 0
1 88 LYS QE 129 no 100.0 100.0 1.108 1.109 0.000 10 8 no 0.048 0 0
1 88 LYS QG 55 no 100.0 98.9 0.278 0.281 0.003 26 14 no 0.096 0 0
1 89 LYS QB 135 no 100.0 100.0 1.789 1.789 0.000 9 5 no 0.051 0 0
1 89 LYS QG 71 no 10.0 42.2 0.000 0.001 0.001 22 8 no 0.050 0 0
1 91 ILE QG 48 no 100.0 99.9 0.619 0.619 0.000 28 11 no 0.096 0 0
1 92 SER QB 37 no 50.0 35.8 0.002 0.006 0.004 31 14 no 0.073 0 0
1 93 ILE QG 89 no 100.0 98.9 0.012 0.012 0.000 19 8 no 0.031 0 0
1 94 LEU QB 28 no 100.0 100.0 0.000 0.000 0.000 34 24 no 0.031 0 0
1 94 LEU QD 6 no 100.0 100.0 12.978 12.982 0.004 65 37 no 0.099 0 0
1 95 LEU QB 93 no 100.0 100.0 0.002 0.002 0.000 18 13 no 0.085 0 0
1 95 LEU QD 10 no 100.0 100.0 4.116 4.118 0.002 52 43 no 0.106 0 0
1 96 GLY QA 109 no 100.0 99.7 0.206 0.207 0.001 14 5 no 0.046 0 0
1 98 GLU QB 153 no 35.0 90.4 0.001 0.001 0.000 6 3 no 0.020 0 0
1 98 GLU QG 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 100 SER QB 168 no 25.0 55.6 0.008 0.015 0.007 1 0 no 0.169 0 0
1 101 ASN QB 137 no 85.0 84.4 0.003 0.003 0.001 9 6 no 0.048 0 0
1 101 ASN QD 147 no 95.0 92.4 0.053 0.057 0.004 7 2 no 0.124 0 0
1 102 VAL QG 57 no 100.0 99.7 2.278 2.284 0.006 25 4 no 0.143 0 0
1 103 ILE QG 76 no 90.0 53.6 0.000 0.001 0.000 21 8 no 0.036 0 0
1 104 LEU QB 124 no 100.0 100.0 0.749 0.750 0.000 11 5 no 0.046 0 0
1 104 LEU QD 91 no 100.0 100.0 7.141 7.143 0.002 19 12 no 0.116 0 0
1 105 ASN QD 90 no 100.0 98.5 0.354 0.360 0.005 19 9 no 0.116 0 0
1 106 VAL QG 148 no 100.0 100.0 1.987 1.987 0.000 7 3 no 0.000 0 0
1 107 ASP QB 23 no 100.0 99.9 1.272 1.273 0.001 36 13 no 0.060 0 0
1 108 VAL QG 2 no 100.0 100.0 12.853 12.854 0.001 82 17 no 0.061 0 0
1 109 GLU QG 97 no 95.0 99.8 1.649 1.652 0.003 17 10 no 0.099 0 0
1 110 LYS QG 113 no 100.0 99.6 0.483 0.485 0.002 14 10 no 0.061 0 0
1 111 LEU QB 29 no 100.0 99.4 0.076 0.077 0.000 34 26 no 0.050 0 0
1 111 LEU QD 20 no 100.0 100.0 6.079 6.079 0.000 40 29 no 0.046 0 0
1 112 LEU QB 80 no 100.0 100.0 2.199 2.199 0.000 21 13 no 0.060 0 0
1 112 LEU QD 86 no 100.0 100.0 4.990 4.991 0.001 20 12 no 0.086 0 0
1 113 ARG QG 128 no 70.0 100.0 0.029 0.029 0.000 10 4 no 0.007 0 0
1 114 GLU QB 39 no 100.0 99.8 0.234 0.234 0.001 31 18 no 0.046 0 0
1 114 GLU QG 54 no 100.0 100.0 0.190 0.190 0.000 26 14 no 0.002 0 0
1 115 TYR QB 12 no 100.0 100.0 1.180 1.180 0.000 47 23 no 0.037 0 0
1 117 SER QB 49 no 95.0 90.2 0.002 0.002 0.000 27 8 no 0.082 0 0
1 118 LEU QB 22 no 75.0 100.0 0.011 0.011 0.000 37 21 no 0.000 0 0
1 118 LEU QD 11 no 100.0 100.0 3.154 3.154 0.000 48 23 no 0.034 0 0
1 119 ILE QG 63 no 100.0 100.0 3.397 3.397 0.000 24 16 no 0.017 0 0
1 120 PHE QB 85 no 100.0 100.0 0.459 0.459 0.000 20 10 no 0.005 0 0
1 121 ILE QG 72 no 100.0 98.8 0.243 0.246 0.003 22 13 no 0.104 0 0
1 122 ILE QG 88 no 100.0 96.5 0.081 0.084 0.003 19 6 no 0.104 0 0
1 123 LEU QB 133 no 90.0 99.6 0.393 0.394 0.001 9 4 no 0.113 0 0
1 123 LEU QD 106 no 100.0 100.0 3.172 3.173 0.000 15 8 no 0.063 0 0
1 124 SER QB 167 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 125 PRO QB 101 no 55.0 95.7 0.009 0.009 0.000 15 2 no 0.037 0 0
1 127 ARG QB 146 no 60.0 98.9 0.097 0.098 0.001 7 0 no 0.082 0 0
1 128 SER QB 161 no 10.0 81.8 0.000 0.000 0.000 3 2 no 0.023 0 0
1 131 GLU QG 100 no 100.0 99.8 1.116 1.118 0.002 16 12 no 0.123 0 0
1 132 GLU QB 110 no 100.0 99.9 1.090 1.091 0.001 14 8 no 0.064 0 0
1 132 GLU QG 131 no 35.0 92.3 0.002 0.002 0.000 10 10 no 0.043 0 0
1 134 GLU QB 92 no 100.0 99.8 1.085 1.087 0.002 18 11 no 0.113 0 0
1 134 GLU QG 140 no 70.0 98.7 0.080 0.081 0.001 9 9 no 0.086 0 0
1 135 LEU QD 154 no 100.0 99.8 0.497 0.498 0.001 5 2 no 0.086 0 0
1 137 GLU QB 107 no 40.0 98.7 0.046 0.046 0.001 15 9 no 0.058 0 0
1 137 GLU QG 127 no 30.0 97.7 0.010 0.011 0.000 11 11 no 0.043 0 0
1 138 MET QG 120 no 45.0 99.6 0.221 0.222 0.001 12 3 no 0.092 0 0
1 139 LEU QB 116 no 100.0 100.0 0.255 0.255 0.000 13 7 no 0.012 0 0
1 139 LEU QD 126 no 100.0 99.8 1.871 1.874 0.003 11 6 no 0.111 0 0
1 140 GLU QG 169 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 141 HIS QB 155 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 142 HIS QB 150 no 90.0 57.0 0.000 0.000 0.000 7 6 no 0.031 0 0
1 143 HIS QB 159 no 60.0 78.3 0.000 0.000 0.000 4 4 no 0.021 0 0
1 144 HIS QB 163 no 10.0 5.5 0.000 0.000 0.000 3 3 no 0.031 0 0
1 145 HIS QB 158 no 20.0 37.0 0.000 0.000 0.000 4 4 no 0.021 0 0
1 146 HIS QB 162 no 15.0 15.9 0.000 0.000 0.000 3 3 no 0.031 0 0
stop_
save_
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