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 |
|
|
423743 |
2fe0   |
6910 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2fe0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 167
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 0.6
_Stereo_assign_list.Model_count 24
_Stereo_assign_list.Total_e_low_states 2.246
_Stereo_assign_list.Total_e_high_states 377.418
_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 12 SER QB 164 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 SER QB 145 no 70.8 98.2 0.169 0.172 0.003 2 1 no 0.144 0 0
1 17 VAL QG 11 no 100.0 99.8 8.823 8.842 0.019 21 6 no 0.261 0 0
1 19 TYR QB 88 no 70.8 100.0 0.207 0.207 0.000 5 0 no 0.000 0 0
1 20 VAL QG 23 no 100.0 89.1 0.648 0.727 0.079 12 6 no 0.251 0 0
1 21 ASN QB 45 no 87.5 75.4 0.115 0.153 0.038 8 1 no 0.251 0 0
1 21 ASN QD 50 no 100.0 99.1 0.348 0.351 0.003 8 3 no 0.093 0 0
1 22 GLY QA 113 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 ARG QB 147 no 100.0 91.7 0.336 0.366 0.031 2 2 no 0.267 0 0
1 23 ARG QD 98 no 62.5 98.8 0.393 0.397 0.005 4 0 no 0.136 0 0
1 24 PRO QB 72 no 50.0 83.4 0.154 0.185 0.031 6 1 no 0.239 0 0
1 24 PRO QD 48 no 100.0 100.0 0.034 0.034 0.000 8 2 no 0.267 0 0
1 24 PRO QG 87 no 100.0 100.0 0.011 0.011 0.000 5 0 no 0.259 0 0
1 26 PHE QB 42 no 100.0 100.0 0.006 0.006 0.000 8 0 no 0.145 0 0
1 27 VAL QG 141 no 100.0 98.1 2.044 2.085 0.040 2 0 no 0.240 0 0
1 28 GLY QA 18 no 100.0 82.2 0.014 0.017 0.003 15 7 no 0.167 0 0
1 29 GLU QB 163 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 GLU QB 93 no 100.0 100.0 3.414 3.416 0.002 5 3 no 0.096 0 0
1 30 GLU QG 79 no 50.0 97.4 0.258 0.265 0.007 6 2 no 0.146 0 0
1 31 VAL QG 17 no 100.0 99.9 8.745 8.756 0.011 15 5 no 0.158 0 0
1 33 LYS QB 78 no 100.0 98.5 0.385 0.391 0.006 6 2 no 0.152 0 0
1 33 LYS QG 123 no 62.5 99.2 0.120 0.121 0.001 3 2 no 0.072 0 0
1 34 GLY QA 55 no 100.0 5.2 0.000 0.005 0.005 8 5 no 0.169 0 0
1 35 PHE QB 104 no 12.5 99.9 0.031 0.031 0.000 4 2 no 0.019 0 0
1 35 PHE QD 162 no 50.0 18.4 0.231 1.253 1.022 1 0 yes 1.611 12 12
1 37 LYS QB 118 no 79.2 99.9 0.892 0.893 0.001 3 1 no 0.074 0 0
1 37 LYS QD 161 no 37.5 98.1 0.137 0.139 0.003 1 0 no 0.128 0 0
1 38 ASP QB 47 no 54.2 80.3 0.026 0.033 0.006 8 2 no 0.263 0 0
1 39 ASN QB 103 no 0.0 0.0 0.000 0.007 0.007 4 2 no 0.117 0 0
1 40 GLY QA 106 no 91.7 25.7 0.001 0.003 0.002 4 4 no 0.152 0 0
1 41 LEU QB 70 no 100.0 99.9 0.930 0.930 0.001 6 0 no 0.053 0 0
1 41 LEU QD 12 no 100.0 100.0 12.465 12.468 0.003 20 5 no 0.114 0 0
1 42 LEU QB 144 no 100.0 100.0 2.589 2.589 0.000 2 1 no 0.040 0 0
1 42 LEU QD 1 no 100.0 100.0 25.789 25.797 0.008 38 16 no 0.170 0 0
1 43 PHE QB 66 no 100.0 98.9 0.617 0.623 0.007 7 4 no 0.151 0 0
1 44 ARG QB 58 no 37.5 97.8 0.117 0.120 0.003 7 1 no 0.150 0 0
1 44 ARG QD 62 no 45.8 99.4 0.097 0.097 0.001 7 2 no 0.060 0 0
1 44 ARG QG 102 no 87.5 100.0 0.056 0.056 0.000 4 2 no 0.000 0 0
1 45 ILE QG 99 no 100.0 100.0 0.029 0.029 0.000 4 1 no 0.216 0 0
1 46 VAL QG 3 no 100.0 99.9 39.910 39.942 0.033 37 14 no 0.216 0 0
1 47 ASN QB 84 no 100.0 100.0 0.186 0.186 0.000 6 3 no 0.000 0 0
1 47 ASN QD 105 no 100.0 99.9 0.005 0.005 0.000 4 4 no 0.145 0 0
1 48 LYS QG 122 no 95.8 81.4 0.013 0.016 0.003 3 2 no 0.092 0 0
1 49 LYS QB 160 no 62.5 100.0 0.126 0.126 0.000 1 0 no 0.014 0 0
1 49 LYS QE 159 no 100.0 99.9 1.417 1.418 0.001 1 0 no 0.087 0 0
1 49 LYS QG 140 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QB 117 no 83.3 94.5 0.039 0.042 0.002 3 1 no 0.229 0 0
1 51 LYS QB 97 no 100.0 100.0 0.005 0.005 0.000 4 0 no 0.148 0 0
1 51 LYS QD 158 no 54.2 98.7 0.184 0.187 0.002 1 0 no 0.175 0 0
1 51 LYS QE 157 no 95.8 99.4 0.964 0.970 0.006 1 0 no 0.104 0 0
1 51 LYS QG 156 no 8.3 100.0 0.002 0.002 0.000 1 0 no 0.000 0 0
1 52 GLN QB 69 no 75.0 49.6 0.020 0.040 0.020 6 0 no 0.166 0 0
1 52 GLN QE 121 no 70.8 96.8 0.019 0.020 0.001 3 2 no 0.070 0 0
1 52 GLN QG 49 no 100.0 91.8 0.688 0.750 0.061 8 3 no 0.267 0 0
1 53 TRP QB 13 no 100.0 100.0 2.104 2.104 0.000 20 6 no 0.030 0 0
1 55 TYR QB 38 no 100.0 90.1 0.118 0.131 0.013 10 6 no 0.148 0 0
1 56 TYR QB 57 no 100.0 99.3 0.998 1.005 0.007 7 1 no 0.131 0 0
1 57 ASN QB 54 no 100.0 99.7 2.735 2.743 0.008 8 4 no 0.155 0 0
1 57 ASN QD 22 no 37.5 97.8 0.021 0.021 0.000 12 3 no 0.062 0 0
1 58 ASP QB 56 no 62.5 98.8 0.155 0.157 0.002 7 0 no 0.114 0 0
1 61 GLN QB 89 no 66.7 99.0 0.360 0.363 0.003 5 1 no 0.125 0 0
1 61 GLN QG 96 no 100.0 99.8 1.719 1.722 0.003 4 0 no 0.119 0 0
1 63 GLU QB 37 no 100.0 100.0 3.025 3.026 0.001 10 5 no 0.095 0 0
1 63 GLU QG 32 no 100.0 99.4 2.616 2.631 0.015 11 5 no 0.183 0 0
1 64 MET QB 92 no 100.0 99.9 0.847 0.848 0.001 5 3 no 0.082 0 0
1 64 MET QG 39 no 100.0 99.8 0.613 0.614 0.001 10 7 no 0.061 0 0
1 65 HIS QB 94 no 100.0 99.9 2.559 2.561 0.001 5 4 no 0.093 0 0
1 66 VAL QG 5 no 100.0 99.8 20.213 20.250 0.037 32 9 no 0.198 0 0
1 67 LEU QB 31 no 100.0 94.9 0.151 0.159 0.008 11 4 no 0.132 0 0
1 67 LEU QD 30 no 100.0 100.0 13.706 13.709 0.003 11 4 no 0.103 0 0
1 68 VAL QG 7 no 100.0 99.9 28.184 28.209 0.025 31 5 no 0.154 0 0
1 70 PHE QB 35 no 95.8 59.8 0.010 0.016 0.007 10 3 no 0.184 0 0
1 70 PHE QE 155 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 71 ASN QB 139 no 100.0 100.0 1.764 1.764 0.000 2 0 no 0.023 0 0
1 71 ASN QD 77 no 12.5 100.0 0.164 0.164 0.000 6 2 no 0.028 0 0
1 72 GLU QB 41 no 100.0 99.9 2.728 2.731 0.002 9 4 no 0.093 0 0
1 72 GLU QG 53 no 100.0 96.4 1.063 1.103 0.040 8 4 no 0.226 0 0
1 73 ASP QB 146 no 4.2 57.0 0.000 0.000 0.000 2 2 no 0.028 0 0
1 74 CYS QB 20 no 95.8 93.8 0.198 0.211 0.013 12 2 no 0.155 0 0
1 75 ASP QB 76 no 100.0 85.4 0.127 0.149 0.022 6 2 no 0.191 0 0
1 76 ILE QG 46 no 100.0 100.0 2.703 2.704 0.001 8 2 no 0.139 0 0
1 77 LYS QB 154 no 79.2 95.0 0.345 0.363 0.018 1 0 no 0.256 0 0
1 77 LYS QD 143 no 50.0 99.3 0.452 0.455 0.003 2 1 no 0.124 0 0
1 79 LEU QB 153 no 50.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 79 LEU QD 14 no 100.0 99.7 12.151 12.191 0.040 20 10 no 0.242 0 0
1 80 GLY QA 116 no 100.0 100.0 0.010 0.010 0.000 3 1 no 0.187 0 0
1 81 LYS QB 115 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 81 LYS QD 138 no 50.0 97.1 0.369 0.380 0.011 2 0 no 0.249 0 0
1 81 LYS QE 120 no 66.7 99.8 0.560 0.561 0.001 3 2 no 0.069 0 0
1 81 LYS QG 119 no 25.0 97.5 0.024 0.024 0.001 3 2 no 0.121 0 0
1 83 LYS QB 86 no 100.0 99.6 1.498 1.504 0.007 5 0 no 0.133 0 0
1 83 LYS QG 152 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 84 LEU QB 68 no 95.8 100.0 0.109 0.109 0.000 6 0 no 0.000 0 0
1 84 LEU QD 4 no 100.0 100.0 10.874 10.875 0.002 33 3 no 0.091 0 0
1 85 GLU QB 167 no 29.2 100.0 0.014 0.014 0.000 1 1 no 0.000 0 0
1 85 GLU QG 101 no 100.0 99.7 1.417 1.421 0.004 4 2 no 0.147 0 0
1 86 GLN QB 33 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 86 GLN QE 85 no 100.0 99.9 0.410 0.410 0.000 6 5 no 0.049 0 0
1 86 GLN QG 21 no 100.0 99.9 0.497 0.498 0.000 12 3 no 0.043 0 0
1 87 GLN QB 40 no 100.0 100.0 1.371 1.371 0.000 9 4 no 0.000 0 0
1 87 GLN QE 36 no 33.3 99.9 0.247 0.247 0.000 10 5 no 0.024 0 0
1 87 GLN QG 34 no 100.0 98.6 1.966 1.994 0.028 10 2 no 0.214 0 0
1 89 ASN QB 151 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 89 ASN QD 24 no 100.0 100.0 0.183 0.184 0.000 12 7 no 0.042 0 0
1 90 GLY QA 19 no 100.0 100.0 0.002 0.002 0.000 13 13 no 0.062 0 0
1 91 GLU QB 75 no 95.8 96.1 0.006 0.007 0.000 6 2 no 0.062 0 0
1 92 TRP QB 83 no 100.0 97.1 0.537 0.553 0.016 6 3 no 0.184 0 0
1 93 VAL QG 52 no 100.0 100.0 8.816 8.816 0.000 8 4 no 0.049 0 0
1 95 SER QB 29 no 100.0 96.6 0.205 0.213 0.007 11 4 no 0.180 0 0
1 96 VAL QG 9 no 100.0 100.0 25.243 25.249 0.006 26 10 no 0.121 0 0
1 97 VAL QG 10 no 100.0 100.0 18.454 18.457 0.003 25 7 no 0.137 0 0
1 98 VAL QG 8 no 100.0 99.9 17.417 17.441 0.024 29 12 no 0.211 0 0
1 99 TYR QB 65 no 100.0 87.3 0.226 0.259 0.033 7 4 no 0.236 0 0
1 100 PRO QB 27 no 62.5 91.6 0.127 0.139 0.012 11 2 no 0.187 0 0
1 100 PRO QD 26 no 91.7 90.6 0.161 0.178 0.017 12 8 no 0.236 0 0
1 101 CYS QB 137 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 102 GLU QB 112 no 100.0 98.2 0.518 0.527 0.009 3 0 no 0.179 0 0
1 102 GLU QG 136 no 62.5 96.3 0.118 0.123 0.005 2 0 no 0.134 0 0
1 104 GLU QB 51 no 100.0 99.9 1.154 1.156 0.002 8 4 no 0.153 0 0
1 104 GLU QG 64 no 75.0 99.9 0.662 0.662 0.001 7 4 no 0.048 0 0
1 105 MET QB 90 no 100.0 99.0 1.261 1.275 0.013 5 2 no 0.242 0 0
1 105 MET QG 100 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.030 0 0
1 106 PHE QB 44 no 100.0 53.2 0.011 0.021 0.010 8 1 no 0.179 0 0
1 107 ILE QG 15 no 100.0 99.2 0.628 0.633 0.005 17 4 no 0.138 0 0
1 108 GLU QB 74 no 100.0 99.2 0.397 0.401 0.003 6 2 no 0.132 0 0
1 108 GLU QG 150 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.028 0 0
1 109 GLY QA 43 no 100.0 99.7 0.275 0.276 0.001 8 1 no 0.063 0 0
1 110 ARG QB 91 no 100.0 99.8 1.727 1.731 0.004 5 3 no 0.191 0 0
1 110 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 110 ARG QG 111 no 95.8 99.7 0.078 0.079 0.000 3 0 no 0.074 0 0
1 111 VAL QG 6 no 100.0 99.8 18.079 18.116 0.038 31 5 no 0.179 0 0
1 112 ASN QB 110 no 95.8 86.1 0.141 0.164 0.023 3 0 no 0.259 0 0
1 112 ASN QD 134 no 100.0 0.0 0.000 0.009 0.009 2 0 no 0.144 0 0
1 114 PHE QB 28 no 100.0 98.8 0.109 0.111 0.001 11 4 no 0.076 0 0
1 115 LYS QB 95 no 50.0 99.5 0.068 0.069 0.000 4 0 no 0.046 0 0
1 115 LYS QE 133 no 54.2 99.9 0.683 0.684 0.001 2 0 no 0.067 0 0
1 116 SER QB 61 no 100.0 85.9 0.271 0.316 0.044 7 2 no 0.188 0 0
1 117 LYS QB 82 no 100.0 100.0 3.044 3.046 0.001 6 3 no 0.086 0 0
1 117 LYS QE 166 no 37.5 100.0 0.265 0.265 0.000 1 1 no 0.010 0 0
1 117 LYS QG 149 no 20.8 100.0 0.126 0.126 0.000 1 0 no 0.000 0 0
1 118 MET QB 81 no 100.0 99.7 1.528 1.533 0.005 6 3 no 0.169 0 0
1 119 ASP QB 80 no 100.0 99.8 6.431 6.441 0.010 6 3 no 0.154 0 0
1 121 LEU QB 67 no 100.0 100.0 0.169 0.169 0.000 7 6 no 0.000 0 0
1 121 LEU QD 16 no 100.0 99.5 7.069 7.102 0.033 17 8 no 0.214 0 0
1 122 PRO QB 132 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 122 PRO QD 25 no 79.2 98.0 0.280 0.286 0.006 12 8 no 0.106 0 0
1 123 LEU QB 60 no 41.7 4.3 0.000 0.007 0.007 7 2 no 0.150 0 0
1 123 LEU QD 2 no 100.0 99.7 15.111 15.155 0.044 37 12 no 0.252 0 0
1 124 SER QB 59 no 100.0 99.4 1.015 1.022 0.007 7 2 no 0.251 0 0
1 125 GLU QB 165 no 87.5 99.9 0.306 0.307 0.000 1 1 no 0.051 0 0
1 125 GLU QG 114 no 100.0 98.9 0.572 0.578 0.006 3 1 no 0.251 0 0
1 126 GLU QB 131 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 126 GLU QG 148 no 70.8 99.6 0.244 0.245 0.001 1 0 no 0.148 0 0
1 127 TYR QB 63 no 100.0 100.0 1.959 1.960 0.001 7 4 no 0.052 0 0
1 128 ARG QB 130 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 128 ARG QG 109 no 95.8 99.6 0.642 0.644 0.002 3 0 no 0.078 0 0
1 129 GLN QB 142 no 70.8 99.9 0.401 0.401 0.001 2 1 no 0.065 0 0
1 129 GLN QG 129 no 20.8 98.8 0.011 0.011 0.000 2 0 no 0.036 0 0
1 130 HIS QB 73 no 100.0 99.9 0.574 0.574 0.000 6 2 no 0.065 0 0
1 131 GLN QB 108 no 100.0 100.0 1.220 1.220 0.000 3 0 no 0.033 0 0
1 131 GLN QG 71 no 87.5 45.5 0.008 0.017 0.009 6 1 no 0.263 0 0
1 133 GLU QB 128 no 70.8 98.9 0.559 0.565 0.006 2 0 no 0.210 0 0
1 133 GLU QG 127 no 62.5 99.5 0.325 0.327 0.002 2 0 no 0.182 0 0
1 134 LYS QB 126 no 25.0 96.7 0.077 0.079 0.003 2 0 no 0.166 0 0
1 134 LYS QD 125 no 45.8 99.4 0.372 0.374 0.002 2 0 no 0.115 0 0
1 134 LYS QG 107 no 70.8 97.3 0.297 0.305 0.008 3 0 no 0.241 0 0
1 135 ASP QB 124 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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