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 |
|
|
621798 |
6ax5   |
27243 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ax5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 121
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.5
_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 1.096
_Stereo_assign_list.Total_e_high_states 167.344
_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 1 PRO QB 99 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 1 PRO QD 109 no 10.0 100.0 0.000 0.000 0.000 3 2 no 0.000 0 0
1 2 GLU QB 116 no 30.0 85.4 0.034 0.040 0.006 2 1 no 0.200 0 0
1 2 GLU QG 59 no 100.0 96.3 0.826 0.859 0.032 10 3 no 0.318 0 0
1 3 VAL QG 9 no 100.0 99.7 0.060 0.060 0.000 22 8 no 0.304 0 0
1 4 LEU QB 47 no 100.0 100.0 0.391 0.391 0.000 12 4 no 0.054 0 0
1 4 LEU QD 5 no 95.0 99.4 2.154 2.166 0.012 25 12 no 0.271 0 0
1 5 VAL QG 3 no 40.0 79.3 0.255 0.321 0.066 35 16 no 0.333 0 0
1 6 PRO QB 69 no 5.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 6 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 14 10 no 0.000 0 0
1 6 PRO QG 75 no 40.0 99.9 0.093 0.093 0.000 8 2 no 0.038 0 0
1 7 ILE QG 17 no 25.0 94.1 0.260 0.276 0.016 18 7 no 0.301 0 0
1 8 ARG QB 73 no 5.0 61.0 0.008 0.013 0.005 8 1 no 0.223 0 0
1 8 ARG QG 94 no 20.0 72.5 0.023 0.032 0.009 5 0 no 0.349 0 0
1 9 LEU QB 16 no 100.0 99.8 2.260 2.264 0.004 19 10 no 0.144 0 0
1 9 LEU QD 4 yes 80.0 48.6 0.148 0.304 0.156 33 13 no 0.755 0 4
1 10 ASP QB 85 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 11 MET QB 97 no 100.0 93.8 0.010 0.011 0.001 5 1 no 0.219 0 0
1 11 MET QG 8 no 100.0 100.0 0.009 0.009 0.000 23 11 no 0.144 0 0
1 12 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 11 7 no 0.031 0 0
1 12 GLU QG 80 no 65.0 100.0 0.152 0.152 0.000 8 7 no 0.000 0 0
1 13 ILE QG 96 no 100.0 100.0 0.004 0.004 0.000 5 1 no 0.209 0 0
1 14 ASP QB 115 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLY QA 88 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 GLN QB 18 no 100.0 96.4 0.449 0.466 0.017 17 5 no 0.185 0 0
1 16 GLN QE 28 no 65.0 99.6 0.292 0.293 0.001 16 9 no 0.131 0 0
1 16 GLN QG 29 no 40.0 100.0 0.052 0.052 0.000 16 10 no 0.000 0 0
1 17 LYS QB 83 no 100.0 100.0 0.008 0.008 0.000 7 0 no 0.116 0 0
1 17 LYS QG 30 no 5.0 75.7 0.022 0.029 0.007 15 5 no 0.373 0 0
1 18 LEU QB 21 no 100.0 100.0 0.323 0.323 0.000 17 11 no 0.000 0 0
1 18 LEU QD 6 no 90.0 71.1 0.061 0.086 0.025 24 15 no 0.197 0 0
1 19 ARG QB 95 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 19 ARG QG 68 no 100.0 85.3 0.381 0.447 0.066 9 2 no 0.354 0 0
1 20 ASP QB 27 no 100.0 95.3 1.435 1.506 0.070 16 9 no 0.349 0 0
1 22 PHE QB 77 no 100.0 97.8 0.893 0.913 0.020 8 3 no 0.198 0 0
1 22 PHE QD 50 no 100.0 100.0 20.053 20.053 0.000 12 6 no 0.000 0 0
1 22 PHE QE 91 no 100.0 100.0 4.666 4.666 0.000 6 3 no 0.000 0 0
1 24 TRP QB 14 no 55.0 99.7 0.406 0.408 0.001 19 6 no 0.106 0 0
1 25 ASN QB 19 no 35.0 95.9 0.177 0.185 0.008 17 9 no 0.271 0 0
1 25 ASN QD 63 no 90.0 97.6 0.890 0.912 0.022 10 7 no 0.377 0 0
1 26 MET QB 89 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 26 MET QG 33 no 20.0 90.3 0.164 0.182 0.018 15 6 no 0.223 0 0
1 27 ASN QB 54 no 95.0 89.3 0.005 0.005 0.001 11 6 no 0.110 0 0
1 27 ASN QD 70 no 55.0 7.5 0.001 0.013 0.012 9 6 no 0.299 0 0
1 28 GLU QB 76 no 65.0 99.8 0.417 0.418 0.001 8 3 no 0.129 0 0
1 29 LYS QB 86 no 5.0 100.0 0.002 0.002 0.000 7 3 no 0.000 0 0
1 29 LYS QD 98 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 29 LYS QG 101 no 10.0 70.5 0.007 0.009 0.003 4 0 no 0.176 0 0
1 30 LEU QB 79 no 10.0 49.0 0.004 0.009 0.004 8 4 no 0.125 0 0
1 30 LEU QD 61 no 55.0 63.2 0.038 0.060 0.022 10 4 no 0.312 0 0
1 31 MET QB 66 no 85.0 93.2 0.282 0.302 0.020 9 0 no 0.197 0 0
1 31 MET QG 12 no 90.0 97.9 0.489 0.500 0.010 19 5 no 0.210 0 0
1 33 PRO QB 24 no 100.0 100.0 0.003 0.003 0.000 16 5 no 0.133 0 0
1 33 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.000 0 0
1 33 PRO QG 56 no 70.0 99.7 0.224 0.225 0.001 10 0 no 0.104 0 0
1 34 GLU QB 84 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 34 GLU QG 74 no 45.0 100.0 0.059 0.059 0.000 8 2 no 0.000 0 0
1 35 MET QB 57 no 100.0 100.0 0.028 0.028 0.000 10 1 no 0.343 0 0
1 36 PHE QB 13 no 100.0 62.1 0.001 0.001 0.000 19 6 no 0.102 0 0
1 36 PHE QD 90 no 90.0 100.0 1.569 1.569 0.000 6 3 no 0.000 0 0
1 36 PHE QE 102 no 100.0 99.8 4.443 4.452 0.009 4 1 no 0.224 0 0
1 37 SER QB 11 no 10.0 13.2 0.000 0.001 0.001 19 4 no 0.105 0 0
1 38 GLU QB 60 yes 100.0 100.0 0.207 0.207 0.000 10 4 no 0.000 0 0
1 38 GLU QG 49 no 30.0 83.6 0.049 0.059 0.010 12 6 no 0.272 0 0
1 39 ILE QG 82 no 15.0 89.3 0.009 0.010 0.001 7 0 no 0.113 0 0
1 40 LEU QB 35 no 60.0 66.9 0.021 0.032 0.010 14 1 no 0.167 0 0
1 40 LEU QD 32 no 100.0 98.9 2.959 2.991 0.032 15 6 no 0.257 0 0
1 41 CYS QB 15 no 50.0 6.6 0.001 0.010 0.009 19 10 no 0.131 0 0
1 43 ASP QB 46 no 70.0 90.9 0.234 0.258 0.023 12 4 no 0.247 0 0
1 44 LEU QB 38 no 40.0 76.4 0.033 0.044 0.010 14 6 no 0.233 0 0
1 44 LEU QD 37 no 100.0 99.0 2.082 2.102 0.020 14 6 no 0.247 0 0
1 45 ASP QB 93 no 100.0 0.0 0.000 0.004 0.004 5 0 no 0.107 0 0
1 46 LEU QB 10 no 100.0 98.2 0.766 0.780 0.014 21 10 no 0.233 0 0
1 46 LEU QD 2 no 100.0 100.0 3.848 3.848 0.000 39 21 no 0.057 0 0
1 47 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 14 11 no 0.000 0 0
1 47 ASN QD 65 no 75.0 100.0 0.198 0.198 0.000 10 8 no 0.031 0 0
1 48 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 17 10 no 0.000 0 0
1 48 PRO QD 26 no 100.0 100.0 0.001 0.001 0.000 16 9 no 0.122 0 0
1 48 PRO QG 121 yes 100.0 99.5 0.106 0.106 0.001 1 0 no 0.103 0 0
1 49 LEU QB 25 no 35.0 82.4 0.025 0.030 0.005 16 8 no 0.101 0 0
1 49 LEU QD 43 no 90.0 76.7 0.053 0.069 0.016 13 5 no 0.298 0 0
1 51 PHE QB 36 no 100.0 100.0 0.004 0.004 0.000 14 5 no 0.120 0 0
1 51 PHE QD 34 no 100.0 100.0 9.682 9.682 0.000 15 7 no 0.000 0 0
1 51 PHE QE 22 no 100.0 100.0 45.618 45.624 0.006 17 12 no 0.133 0 0
1 52 VAL QG 1 no 100.0 99.9 4.957 4.963 0.006 49 26 no 0.272 0 0
1 53 PRO QB 62 no 90.0 100.0 0.056 0.056 0.000 10 5 no 0.000 0 0
1 53 PRO QD 7 no 80.0 66.6 0.003 0.005 0.002 23 8 no 0.072 0 0
1 53 PRO QG 58 no 100.0 8.1 0.001 0.013 0.012 10 2 no 0.348 0 0
1 55 ILE QG 72 no 100.0 100.0 0.012 0.012 0.000 8 0 no 0.162 0 0
1 57 SER QB 42 no 90.0 0.8 0.000 0.013 0.013 13 0 no 0.244 0 0
1 59 ILE QG 45 no 100.0 100.0 0.001 0.001 0.000 12 1 no 0.049 0 0
1 60 ARG QB 108 no 35.0 100.0 0.144 0.144 0.000 3 1 no 0.000 0 0
1 60 ARG QD 81 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.094 0 0
1 61 GLN QE 118 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 61 GLN QG 67 no 85.0 11.6 0.005 0.041 0.036 9 2 no 0.372 0 0
1 62 GLN QB 52 no 95.0 88.4 0.025 0.028 0.003 11 1 no 0.195 0 0
1 62 GLN QE 31 no 25.0 98.7 0.164 0.166 0.002 15 6 no 0.116 0 0
1 62 GLN QG 53 no 100.0 40.1 0.002 0.006 0.004 11 4 no 0.157 0 0
1 63 ILE QG 51 no 55.0 68.7 0.005 0.007 0.002 11 0 no 0.096 0 0
1 64 GLU QB 120 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 64 GLU QG 87 no 25.0 18.6 0.009 0.051 0.041 6 0 no 0.406 0 0
1 66 TYR QB 39 no 100.0 99.7 1.189 1.192 0.003 14 8 no 0.118 0 0
1 66 TYR QD 48 no 100.0 99.9 11.837 11.851 0.013 12 6 no 0.211 0 0
1 66 TYR QE 64 no 100.0 100.0 36.149 36.149 0.000 10 8 no 0.038 0 0
1 67 PRO QB 78 no 95.0 94.9 0.006 0.007 0.000 8 4 no 0.290 0 0
1 67 PRO QD 44 no 95.0 97.6 0.008 0.008 0.000 13 7 no 0.127 0 0
1 69 ASP QB 114 no 30.0 54.1 0.024 0.044 0.020 2 0 no 0.397 0 0
1 71 ILE QG 100 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 72 LEU QB 92 no 80.0 92.4 0.285 0.309 0.024 5 0 no 0.359 0 0
1 72 LEU QD 107 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 73 GLU QB 113 no 25.0 79.4 0.019 0.024 0.005 2 0 no 0.161 0 0
1 73 GLU QG 119 no 35.0 79.2 0.035 0.045 0.009 1 0 no 0.235 0 0
1 74 ASP QB 103 no 55.0 97.9 0.673 0.687 0.014 4 2 no 0.269 0 0
1 75 GLN QB 106 no 5.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 76 SER QB 71 no 65.0 73.0 0.205 0.281 0.076 8 0 no 0.579 0 2
1 77 ASP QB 117 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 78 GLN QB 112 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 80 VAL QG 111 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 ILE QG 105 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 82 ILE QG 104 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 83 LYS QB 110 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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