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 |
|
|
651135 |
6to6   |
34462 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6to6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 102
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 2.9
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 2.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 5.756
_Stereo_assign_list.Total_e_high_states 73.113
_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 3 MET QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.050 0 0
1 6 ASP QB 73 no 20.0 73.6 0.004 0.005 0.001 3 0 no 0.140 0 0
1 7 TYR QB 52 no 100.0 100.0 1.936 1.937 0.001 5 3 no 0.055 0 0
1 9 SER QB 72 no 65.0 99.8 0.561 0.562 0.001 3 0 no 0.068 0 0
1 10 LEU QB 16 no 100.0 100.0 0.005 0.005 0.000 9 2 no 0.094 0 0
1 10 LEU QD 47 no 60.0 99.4 2.088 2.101 0.013 5 0 no 0.163 0 0
1 11 LEU QB 42 no 90.0 13.4 0.003 0.023 0.020 6 2 no 0.197 0 0
1 11 LEU QD 12 no 95.0 99.8 2.181 2.185 0.004 10 4 no 0.273 0 0
1 13 LYS QB 71 no 50.0 93.2 0.262 0.281 0.019 3 0 no 0.286 0 0
1 13 LYS QD 102 no 5.0 87.5 0.019 0.022 0.003 1 0 no 0.188 0 0
1 13 LYS QE 76 no 15.0 44.4 0.000 0.000 0.000 3 2 no 0.031 0 0
1 13 LYS QG 101 no 45.0 100.0 0.507 0.507 0.000 1 0 no 0.033 0 0
1 14 ILE QG 33 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.046 0 0
1 16 GLU QB 27 no 100.0 99.3 3.463 3.488 0.025 7 0 no 0.173 0 0
1 16 GLU QG 61 no 20.0 85.7 0.020 0.024 0.003 4 0 no 0.138 0 0
1 17 LYS QB 9 no 100.0 94.0 0.357 0.379 0.023 10 2 no 0.157 0 0
1 17 LYS QD 88 no 95.0 99.4 0.317 0.319 0.002 2 0 no 0.119 0 0
1 17 LYS QE 51 no 70.0 94.1 0.048 0.051 0.003 5 3 no 0.107 0 0
1 17 LYS QG 50 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 18 CYS QB 13 no 100.0 100.0 0.022 0.022 0.000 9 0 no 0.164 0 0
1 19 GLY QA 34 no 100.0 100.0 0.033 0.033 0.000 7 2 no 0.161 0 0
1 21 GLN QB 32 no 100.0 100.0 0.132 0.132 0.000 7 1 no 0.029 0 0
1 21 GLN QE 77 no 20.0 93.8 0.000 0.000 0.000 3 3 no 0.010 0 0
1 21 GLN QG 40 no 100.0 97.9 0.325 0.332 0.007 6 0 no 0.177 0 0
1 22 TYR QB 46 no 100.0 100.0 0.017 0.017 0.000 5 0 no 0.159 0 0
1 23 ASN QB 15 no 100.0 99.2 1.101 1.110 0.009 9 1 no 0.111 0 0
1 23 ASN QD 7 no 95.0 43.6 0.004 0.010 0.006 11 3 no 0.106 0 0
1 24 PHE QB 23 no 100.0 100.0 0.014 0.014 0.000 8 0 no 0.138 0 0
1 26 ILE QG 8 no 85.0 63.2 0.014 0.022 0.008 10 0 no 0.153 0 0
1 28 MET QB 31 no 100.0 99.6 0.722 0.725 0.003 7 1 no 0.087 0 0
1 28 MET QG 45 no 25.0 86.0 0.032 0.037 0.005 5 0 no 0.178 0 0
1 30 LEU QB 49 no 100.0 99.9 0.449 0.449 0.000 5 1 no 0.093 0 0
1 30 LEU QD 5 no 30.0 95.9 0.313 0.326 0.013 13 3 no 0.145 0 0
1 31 SER QB 26 no 100.0 99.1 0.728 0.735 0.007 7 0 no 0.108 0 0
1 32 GLU QB 100 no 55.0 100.0 0.021 0.021 0.000 1 0 no 0.000 0 0
1 32 GLU QG 39 no 70.0 87.1 0.085 0.097 0.013 6 0 no 0.152 0 0
1 33 ARG QB 70 no 20.0 80.0 0.036 0.045 0.009 3 0 no 0.159 0 0
1 33 ARG QD 60 no 20.0 37.4 0.003 0.007 0.004 4 0 no 0.174 0 0
1 33 ARG QG 59 no 50.0 99.3 0.162 0.163 0.001 4 0 no 0.086 0 0
1 35 VAL QG 1 no 45.0 11.3 0.197 1.738 1.541 19 2 yes 2.501 8 8
1 36 SER QB 58 no 95.0 99.9 1.652 1.653 0.001 4 0 no 0.119 0 0
1 37 LEU QB 22 no 100.0 100.0 0.953 0.953 0.000 8 0 no 0.033 0 0
1 38 LYS QB 87 no 100.0 100.0 0.008 0.008 0.000 2 0 no 0.146 0 0
1 38 LYS QD 69 no 100.0 89.8 0.390 0.434 0.044 3 0 no 0.283 0 0
1 38 LYS QE 36 no 75.0 28.3 0.000 0.001 0.001 7 3 no 0.086 0 0
1 38 LYS QG 24 no 100.0 99.7 0.862 0.865 0.003 8 3 no 0.146 0 0
1 39 LEU QB 10 no 45.0 11.8 0.465 3.954 3.490 10 3 yes 1.817 18 21
1 39 LEU QD 19 no 100.0 97.5 1.767 1.812 0.045 9 4 no 0.057 0 0
1 40 ASN QB 38 no 90.0 98.8 0.216 0.219 0.003 6 0 no 0.118 0 0
1 40 ASN QD 68 yes 100.0 99.9 2.583 2.587 0.004 3 0 no 0.170 0 0
1 41 ASP QB 86 no 60.0 99.6 0.080 0.081 0.000 2 0 no 0.057 0 0
1 42 LYS QB 64 no 85.0 86.6 0.324 0.374 0.050 4 1 no 0.284 0 0
1 42 LYS QG 57 no 100.0 100.0 0.001 0.001 0.000 4 0 no 0.090 0 0
1 43 VAL QG 30 no 25.0 88.7 0.481 0.542 0.061 7 1 no 0.291 0 0
1 45 TRP QB 35 no 100.0 100.0 0.000 0.000 0.000 7 3 no 0.042 0 0
1 46 LYS QB 21 no 95.0 99.8 1.324 1.327 0.003 8 0 no 0.100 0 0
1 46 LYS QD 93 no 85.0 97.4 0.155 0.160 0.004 2 1 no 0.188 0 0
1 46 LYS QG 92 no 85.0 99.9 0.143 0.143 0.000 2 1 no 0.040 0 0
1 47 ASP QB 85 no 60.0 89.9 0.074 0.082 0.008 2 0 no 0.238 0 0
1 48 ASP QB 67 no 55.0 100.0 0.088 0.088 0.000 3 0 no 0.000 0 0
1 49 GLU QB 37 no 95.0 100.0 0.036 0.036 0.000 6 0 no 0.000 0 0
1 49 GLU QG 99 no 10.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 50 ILE QG 18 no 100.0 99.1 0.069 0.070 0.001 9 3 no 0.062 0 0
1 51 LEU QB 56 no 20.0 80.4 0.131 0.163 0.032 4 0 no 0.215 0 0
1 51 LEU QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LYS QB 55 no 60.0 8.8 0.001 0.012 0.011 4 0 no 0.142 0 0
1 52 LYS QD 98 no 15.0 27.7 0.001 0.002 0.002 1 0 no 0.120 0 0
1 52 LYS QE 75 no 95.0 98.5 0.873 0.886 0.013 3 1 no 0.191 0 0
1 52 LYS QG 63 no 60.0 88.8 0.275 0.309 0.035 4 1 no 0.309 0 0
1 54 VAL QG 2 no 100.0 100.0 1.916 1.916 0.000 18 4 no 0.023 0 0
1 55 HIS QB 29 no 100.0 74.0 0.032 0.043 0.011 7 1 no 0.145 0 0
1 56 VAL QG 6 no 100.0 99.5 7.836 7.876 0.040 12 1 no 0.542 0 1
1 57 LEU QB 66 no 100.0 100.0 0.026 0.026 0.000 3 0 no 0.173 0 0
1 57 LEU QD 4 no 100.0 100.0 6.531 6.532 0.001 13 2 no 0.099 0 0
1 58 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 59 LEU QB 17 no 100.0 99.8 0.047 0.047 0.000 9 3 no 0.223 0 0
1 59 LEU QD 3 no 100.0 100.0 7.219 7.219 0.000 14 5 no 0.031 0 0
1 60 ASN QB 20 no 100.0 99.8 0.834 0.836 0.002 8 0 no 0.082 0 0
1 60 ASN QD 62 yes 100.0 99.7 1.214 1.218 0.004 4 1 no 0.092 0 0
1 61 PRO QD 25 no 100.0 100.0 0.016 0.016 0.000 8 4 no 0.092 0 0
1 61 PRO QG 83 no 100.0 99.6 0.091 0.092 0.000 2 0 no 0.061 0 0
1 62 GLN QB 82 no 90.0 100.0 0.013 0.013 0.000 2 0 no 0.010 0 0
1 62 GLN QE 97 yes 100.0 100.0 0.156 0.156 0.000 1 0 no 0.022 0 0
1 62 GLN QG 43 no 30.0 91.9 0.089 0.096 0.008 5 0 no 0.174 0 0
1 63 ASP QB 54 no 100.0 98.9 2.837 2.868 0.030 4 0 no 0.315 0 0
1 64 ILE QG 14 no 100.0 99.6 1.495 1.500 0.006 9 1 no 0.097 0 0
1 65 PRO QB 74 no 90.0 18.5 0.002 0.010 0.008 3 1 no 0.134 0 0
1 65 PRO QD 41 no 100.0 99.8 3.238 3.244 0.006 6 2 no 0.096 0 0
1 65 PRO QG 91 no 20.0 77.4 0.001 0.001 0.000 2 1 no 0.052 0 0
1 66 LYS QB 81 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 66 LYS QD 96 no 45.0 99.0 0.117 0.118 0.001 1 0 no 0.095 0 0
1 66 LYS QE 90 no 10.0 98.8 0.003 0.003 0.000 2 1 no 0.026 0 0
1 66 LYS QG 11 no 100.0 97.5 0.352 0.361 0.009 10 4 no 0.135 0 0
1 67 TYR QB 28 no 100.0 99.8 2.870 2.875 0.006 7 1 no 0.119 0 0
1 68 PHE QB 80 no 5.0 95.5 0.000 0.000 0.000 2 0 no 0.017 0 0
1 69 PHE QB 48 no 100.0 99.3 1.107 1.115 0.008 5 1 no 0.204 0 0
1 70 ASN QB 79 no 90.0 32.6 0.003 0.010 0.007 2 0 no 0.293 0 0
1 70 ASN QD 53 no 70.0 66.7 0.038 0.057 0.019 4 0 no 0.432 0 0
1 72 LYS QB 78 no 30.0 67.4 0.013 0.019 0.006 2 0 no 0.185 0 0
1 72 LYS QE 95 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 73 VAL QG 65 no 55.0 82.1 0.129 0.158 0.028 3 0 no 0.281 0 0
1 74 HIS QB 94 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.030 0 0
stop_
save_
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