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 |
|
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443625 |
2keq   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2keq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 164
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 0.6
_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 0.558
_Stereo_assign_list.Total_e_high_states 204.611
_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 25 no 100.0 100.0 1.416 1.416 0.000 14 2 no 0.048 0 0
1 4 LEU QD 78 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.089 0 0
1 5 SER QB 61 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.133 0 0
1 6 TYR QB 75 no 100.0 99.6 1.231 1.236 0.005 8 0 no 0.105 0 0
1 7 GLU QG 164 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.144 0 0
1 9 GLU QB 74 no 100.0 99.7 2.275 2.283 0.007 8 0 no 0.137 0 0
1 9 GLU QG 73 no 100.0 99.8 1.101 1.103 0.002 8 0 no 0.076 0 0
1 10 ILE QG 63 no 100.0 100.0 0.542 0.542 0.000 9 0 no 0.000 0 0
1 11 LEU QB 42 no 100.0 99.9 1.149 1.150 0.002 12 3 no 0.083 0 0
1 11 LEU QD 76 no 100.0 0.0 0.000 0.001 0.001 8 2 no 0.052 0 0
1 13 VAL QG 11 no 100.0 100.0 9.343 9.343 0.000 17 0 no 0.028 0 0
1 14 GLU QB 17 no 100.0 99.4 1.663 1.672 0.009 16 4 no 0.135 0 0
1 14 GLU QG 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.005 0 0
1 15 TYR QB 98 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.033 0 0
1 16 GLY QA 29 no 100.0 100.0 1.512 1.512 0.000 13 0 no 0.000 0 0
1 17 LEU QB 82 no 100.0 100.0 0.710 0.710 0.000 7 4 no 0.051 0 0
1 17 LEU QD 14 no 100.0 100.0 4.482 4.483 0.001 17 7 no 0.088 0 0
1 18 LEU QB 135 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 18 LEU QD 163 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.057 0 0
1 19 PRO QB 48 no 100.0 100.0 1.163 1.163 0.000 11 0 no 0.000 0 0
1 19 PRO QD 77 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 ILE QG 66 no 100.0 100.0 5.214 5.215 0.001 9 2 no 0.055 0 0
1 21 GLY QA 28 no 100.0 100.0 1.346 1.346 0.000 13 0 no 0.000 0 0
1 22 LYS QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 LYS QG 162 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 VAL QG 1 no 100.0 100.0 18.797 18.802 0.004 40 7 no 0.087 0 0
1 25 GLU QB 128 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.106 0 0
1 25 GLU QG 127 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.053 0 0
1 26 LYS QB 65 no 100.0 100.0 1.216 1.216 0.000 9 2 no 0.024 0 0
1 26 LYS QG 72 no 100.0 99.9 4.209 4.211 0.002 8 0 no 0.076 0 0
1 27 ARG QB 126 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 ARG QG 103 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.123 0 0
1 28 ILE QG 24 no 100.0 100.0 2.244 2.244 0.000 14 2 no 0.044 0 0
1 29 GLU QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.025 0 0
1 30 CYS QB 37 no 100.0 0.0 0.000 0.002 0.002 12 2 no 0.081 0 0
1 32 VAL QG 94 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.035 0 0
1 33 TYR QB 21 no 100.0 99.9 1.241 1.242 0.002 15 0 no 0.066 0 0
1 34 SER QB 71 no 0.0 0.0 0.000 0.006 0.006 8 0 no 0.124 0 0
1 35 VAL QG 23 no 100.0 0.0 0.000 0.006 0.006 14 2 no 0.130 0 0
1 36 ASP QB 93 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.063 0 0
1 37 ASN QB 160 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.187 0 0
1 38 ASN QB 32 no 100.0 100.0 0.888 0.888 0.000 13 4 no 0.067 0 0
1 38 ASN QD 134 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 39 GLY QA 54 no 100.0 99.8 3.281 3.289 0.008 10 2 no 0.148 0 0
1 40 ASN QD 133 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.080 0 0
1 41 ILE QG 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.021 0 0
1 42 TYR QB 136 no 100.0 100.0 1.189 1.189 0.000 3 0 no 0.000 0 0
1 44 GLN QB 81 no 100.0 100.0 0.865 0.866 0.000 7 0 no 0.026 0 0
1 44 GLN QG 52 no 100.0 99.8 0.800 0.802 0.001 10 0 no 0.068 0 0
1 45 PRO QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 48 GLN QE 158 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.149 0 0
1 48 GLN QG 97 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.051 0 0
1 49 TRP QB 6 no 100.0 99.8 0.635 0.636 0.002 20 8 no 0.123 0 0
1 50 HIS QB 80 no 100.0 100.0 2.163 2.164 0.000 7 0 no 0.046 0 0
1 51 ASP QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.042 0 0
1 52 ARG QB 10 no 100.0 99.9 3.864 3.868 0.004 18 9 no 0.265 0 0
1 52 ARG QD 124 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.077 0 0
1 53 GLY QA 60 no 100.0 99.9 0.904 0.905 0.001 10 4 no 0.072 0 0
1 54 GLU QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 54 GLU QG 123 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.228 0 0
1 55 GLN QB 41 no 100.0 99.9 3.272 3.275 0.003 12 3 no 0.081 0 0
1 55 GLN QE 7 yes 95.0 35.3 0.108 0.306 0.198 20 10 no 0.550 0 2
1 55 GLN QG 26 no 100.0 99.8 4.221 4.230 0.009 14 5 no 0.117 0 0
1 56 GLU QB 69 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.039 0 0
1 57 VAL QG 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 27 no 100.0 100.0 6.100 6.101 0.001 13 0 no 0.058 0 0
1 59 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 60 TYR QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 CYS QB 20 no 100.0 100.0 1.974 1.974 0.000 15 0 no 0.000 0 0
1 62 LEU QB 3 no 100.0 99.2 2.763 2.785 0.022 26 6 no 0.213 0 0
1 62 LEU QD 44 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.062 0 0
1 63 GLU QB 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QG 68 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.098 0 0
1 64 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0
1 65 GLY QA 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.028 0 0
1 66 SER QB 131 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 67 LEU QB 102 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.050 0 0
1 67 LEU QD 101 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 68 ILE QG 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 ARG QB 18 no 100.0 99.9 1.241 1.243 0.002 16 6 no 0.124 0 0
1 69 ARG QD 100 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.087 0 0
1 69 ARG QG 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.074 0 0
1 72 LYS QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 LYS QE 91 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.115 0 0
1 73 ASP QB 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 HIS QB 8 no 100.0 99.5 1.755 1.763 0.009 19 2 no 0.141 0 0
1 75 LYS QB 47 no 100.0 100.0 2.798 2.799 0.001 11 0 no 0.088 0 0
1 76 PHE QB 35 no 100.0 99.9 1.839 1.841 0.002 12 1 no 0.174 0 0
1 77 MET QB 34 no 100.0 99.9 2.107 2.109 0.002 12 0 no 0.104 0 0
1 77 MET QG 59 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.045 0 0
1 79 VAL QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 80 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 81 GLY QA 99 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 82 GLN QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.047 0 0
1 83 MET QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 83 MET QG 115 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.011 0 0
1 84 LEU QB 31 no 100.0 99.8 0.997 0.998 0.002 13 4 no 0.067 0 0
1 84 LEU QD 90 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
1 85 PRO QB 51 no 100.0 99.8 1.614 1.617 0.003 10 0 no 0.086 0 0
1 85 PRO QG 40 no 100.0 100.0 4.832 4.834 0.002 12 3 no 0.067 0 0
1 86 ILE QG 22 no 100.0 99.9 0.507 0.507 0.000 14 0 no 0.052 0 0
1 87 ASP QB 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 88 GLU QG 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 89 ILE QG 15 no 100.0 99.9 8.938 8.943 0.005 16 1 no 0.099 0 0
1 90 PHE QB 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QB 89 no 100.0 99.5 0.752 0.756 0.004 6 0 no 0.102 0 0
1 91 GLU QG 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.038 0 0
1 92 ARG QB 57 no 100.0 99.9 1.343 1.343 0.001 10 3 no 0.059 0 0
1 92 ARG QD 130 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.001 0 0
1 92 ARG QG 114 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.089 0 0
1 93 GLU QB 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 93 GLU QG 87 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.046 0 0
1 94 LEU QB 39 no 100.0 100.0 1.252 1.252 0.000 12 3 no 0.000 0 0
1 94 LEU QD 19 no 100.0 100.0 8.121 8.121 0.000 16 8 no 0.037 0 0
1 95 ASP QB 113 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 LEU QB 38 no 100.0 99.8 2.164 2.168 0.003 12 3 no 0.174 0 0
1 96 LEU QD 53 no 100.0 0.0 0.000 0.001 0.001 10 2 no 0.105 0 0
1 97 MET QB 46 no 100.0 100.0 1.194 1.194 0.000 11 0 no 0.007 0 0
1 97 MET QG 86 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 98 ARG QB 112 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.146 0 0
1 98 ARG QG 111 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.095 0 0
1 99 VAL QG 50 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.057 0 0
1 100 ASP QB 43 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.071 0 0
1 101 ASN QD 110 no 100.0 93.2 0.106 0.114 0.008 4 0 no 0.290 0 0
1 102 LEU QB 62 no 100.0 99.8 2.905 2.909 0.004 10 7 no 0.088 0 0
1 102 LEU QD 79 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.024 0 0
1 103 PRO QB 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 PRO QD 58 no 100.0 98.5 0.455 0.462 0.007 10 4 no 0.088 0 0
1 104 ASN QD 33 no 0.0 0.0 0.000 0.002 0.002 12 0 no 0.108 0 0
1 105 ILE QG 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 106 LYS QB 109 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 107 ILE QG 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ARG QB 108 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 110 ARG QD 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 110 ARG QG 85 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.124 0 0
1 111 LYS QE 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 TYR QB 107 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.013 0 0
1 113 LEU QD 4 no 100.0 99.9 5.161 5.164 0.003 24 8 no 0.107 0 0
1 114 GLY QA 56 no 100.0 99.8 1.948 1.951 0.003 10 3 no 0.081 0 0
1 115 LYS QB 64 no 100.0 98.1 0.999 1.018 0.019 9 2 no 0.131 0 0
1 116 GLN QB 55 no 100.0 99.4 0.883 0.888 0.006 10 3 no 0.100 0 0
1 116 GLN QE 5 no 55.0 33.3 0.048 0.143 0.095 21 11 no 0.442 0 0
1 116 GLN QG 13 no 100.0 99.7 1.756 1.761 0.005 17 5 no 0.086 0 0
1 117 ASN QB 142 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 117 ASN QD 9 no 100.0 100.0 0.166 0.166 0.000 18 5 no 0.000 0 0
1 118 VAL QG 2 no 100.0 100.0 40.939 40.940 0.001 36 8 no 0.053 0 0
1 119 TYR QB 12 no 100.0 100.0 0.929 0.929 0.000 17 5 no 0.046 0 0
1 120 ASP QB 84 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.036 0 0
1 121 ILE QG 106 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 122 GLY QA 49 no 100.0 100.0 4.254 4.255 0.001 11 2 no 0.084 0 0
1 123 VAL QG 141 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 127 HIS QB 140 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.193 0 0
1 128 ASN QB 45 no 100.0 99.9 1.839 1.840 0.001 11 0 no 0.084 0 0
1 128 ASN QD 139 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 129 PHE QB 105 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 131 LEU QB 16 no 100.0 99.5 0.907 0.911 0.004 16 2 no 0.143 0 0
1 131 LEU QD 36 no 0.0 0.0 0.000 0.001 0.001 12 2 no 0.060 0 0
1 132 LYS QB 129 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 133 ASN QB 138 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 134 GLY QA 30 no 100.0 99.9 5.425 5.430 0.005 13 1 no 0.135 0 0
1 135 PHE QB 104 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 138 SER QB 83 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.079 0 0
1 139 ASN QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
stop_
save_
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