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 |
|
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610929 |
5mf9   |
34067 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5mf9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 97
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 10.3
_Stereo_assign_list.Deassign_count 11
_Stereo_assign_list.Deassign_percentage 11.3
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 14.757
_Stereo_assign_list.Total_e_high_states 84.152
_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 QB 97 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 6 LYS QB 86 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 6 LYS QD 93 no 90.0 56.2 0.013 0.023 0.010 2 1 no 0.339 0 0
1 6 LYS QE 94 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 LYS QG 78 yes 80.0 97.3 0.534 0.548 0.015 4 2 no 0.366 0 0
1 7 TYR QB 4 no 40.0 24.8 0.243 0.980 0.736 22 0 yes 1.166 4 10
1 9 VAL QG 35 no 50.0 43.2 0.379 0.876 0.497 9 0 yes 1.465 5 5
1 10 PRO QB 14 no 100.0 88.4 0.006 0.007 0.001 15 5 no 0.251 0 0
1 10 PRO QD 26 no 100.0 100.0 1.294 1.294 0.000 12 6 no 0.035 0 0
1 10 PRO QG 12 no 70.0 96.1 0.018 0.018 0.001 16 11 no 0.057 0 0
1 11 ASP QB 56 no 50.0 23.8 0.011 0.047 0.036 6 0 no 0.415 0 0
1 13 SER QB 91 no 70.0 50.0 0.036 0.071 0.036 2 0 no 0.426 0 0
1 15 TYR QB 24 yes 100.0 53.3 0.128 0.240 0.112 12 4 no 0.658 0 3
1 16 GLN QB 51 yes 90.0 83.2 0.604 0.726 0.122 7 2 yes 1.100 1 1
1 16 GLN QG 77 no 40.0 38.4 0.081 0.211 0.130 4 2 no 0.932 0 2
1 17 TYR QB 30 no 100.0 100.0 0.067 0.067 0.000 10 0 no 0.655 0 1
1 18 ASP QB 49 no 10.0 92.6 0.008 0.008 0.001 7 0 no 0.055 0 0
1 19 GLU QB 67 no 50.0 52.7 0.114 0.217 0.102 5 1 yes 1.147 1 2
1 19 GLU QG 75 no 50.0 91.5 0.309 0.338 0.029 4 1 no 0.524 0 1
1 21 SER QB 22 no 90.0 99.1 5.927 5.980 0.054 12 3 no 0.704 0 1
1 22 GLY QA 42 no 20.0 100.0 0.002 0.002 0.000 8 0 no 0.000 0 0
1 23 TYR QB 18 no 100.0 100.0 0.161 0.161 0.000 13 1 no 0.017 0 0
1 24 TYR QB 21 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 25 TYR QB 41 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 26 ASP QB 19 no 70.0 100.0 0.105 0.105 0.000 13 4 no 0.000 0 0
1 27 PRO QB 64 no 100.0 99.2 0.013 0.013 0.000 5 0 no 0.355 0 0
1 27 PRO QD 27 no 70.0 88.2 0.843 0.955 0.112 12 7 no 0.658 0 3
1 27 PRO QG 74 no 100.0 99.7 0.193 0.194 0.001 4 1 no 0.076 0 0
1 30 GLY QA 45 no 90.0 99.2 0.561 0.566 0.005 8 2 no 0.066 0 0
1 31 LEU QB 16 no 30.0 90.5 0.004 0.005 0.000 14 4 no 0.067 0 0
1 31 LEU QD 1 no 80.0 75.1 2.063 2.745 0.683 37 16 yes 1.228 4 6
1 32 TYR QB 28 no 100.0 100.0 0.881 0.881 0.000 11 3 no 0.040 0 0
1 33 TYR QB 8 no 30.0 100.0 0.009 0.009 0.000 18 2 no 0.000 0 0
1 34 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 35 PRO QB 39 no 100.0 98.0 0.416 0.424 0.008 9 2 no 0.120 0 0
1 35 PRO QD 10 yes 100.0 97.0 0.129 0.133 0.004 17 7 no 0.111 0 0
1 35 PRO QG 66 no 70.0 19.6 0.035 0.179 0.144 5 1 yes 0.641 0 5
1 36 ASN QB 32 no 40.0 98.1 0.014 0.015 0.000 10 4 no 0.040 0 0
1 37 SER QB 31 no 100.0 99.9 0.548 0.549 0.001 10 4 no 0.085 0 0
1 38 GLN QB 84 no 80.0 100.0 0.020 0.020 0.000 3 0 no 0.000 0 0
1 38 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.048 0 0
1 39 TYR QB 43 yes 100.0 97.3 2.250 2.312 0.062 8 1 no 0.342 0 0
1 40 TYR QB 73 no 100.0 100.0 0.049 0.049 0.000 4 1 no 0.000 0 0
1 41 TYR QB 13 yes 100.0 99.7 1.084 1.088 0.004 15 2 no 0.106 0 0
1 42 ASN QB 20 no 90.0 72.0 1.435 1.993 0.558 13 5 yes 1.061 1 2
1 43 SER QB 6 no 40.0 15.3 0.477 3.123 2.646 20 8 yes 2.022 9 12
1 44 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 44 LEU QD 47 no 50.0 29.2 0.297 1.017 0.720 8 5 no 0.497 0 0
1 46 GLN QB 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.017 0 0
1 46 GLN QG 55 no 60.0 73.3 0.354 0.482 0.129 6 0 no 0.763 0 2
1 47 GLN QB 17 no 100.0 95.4 4.310 4.516 0.206 14 5 yes 1.226 1 1
1 47 GLN QG 52 no 70.0 96.6 0.637 0.660 0.023 7 3 no 0.261 0 0
1 48 TYR QB 46 no 100.0 89.3 1.578 1.768 0.190 8 3 no 0.000 0 0
1 49 LEU QB 9 yes 100.0 93.3 0.203 0.217 0.014 18 8 no 0.153 0 0
1 49 LEU QD 2 no 70.0 98.1 5.337 5.438 0.101 27 17 yes 2.114 19 44
1 50 TYR QB 34 no 100.0 100.0 0.007 0.007 0.000 9 0 no 0.268 0 0
1 51 TRP QB 5 no 100.0 0.0 0.000 0.100 0.100 20 4 no 0.327 0 0
1 52 ASP QB 7 no 100.0 83.1 0.762 0.917 0.155 19 9 no 0.084 0 0
1 53 GLY QA 54 no 90.0 100.0 0.303 0.303 0.000 6 0 no 0.000 0 0
1 54 GLU QB 96 no 60.0 67.7 0.041 0.061 0.020 1 0 no 0.325 0 0
1 54 GLU QG 70 no 20.0 97.4 0.014 0.014 0.000 4 0 no 0.061 0 0
1 55 LYS QB 40 no 80.0 100.0 0.171 0.171 0.000 9 3 no 0.010 0 0
1 55 LYS QD 50 no 20.0 97.3 0.016 0.017 0.000 7 2 no 0.063 0 0
1 55 LYS QE 68 no 40.0 72.1 0.074 0.103 0.029 5 4 no 0.305 0 0
1 55 LYS QG 33 no 20.0 9.0 0.003 0.032 0.029 10 6 no 0.305 0 0
1 56 GLU QB 63 no 70.0 85.2 0.923 1.084 0.160 5 0 no 0.949 0 2
1 56 GLU QG 83 yes 100.0 99.9 0.128 0.128 0.000 3 0 no 0.027 0 0
1 58 TYR QB 25 no 100.0 99.4 0.956 0.961 0.006 12 5 no 0.174 0 0
1 59 VAL QG 3 no 80.0 82.5 0.925 1.122 0.197 25 11 yes 1.015 1 2
1 60 PRO QB 29 no 100.0 50.0 2.843 5.688 2.845 11 6 no 0.000 0 0
1 60 PRO QD 11 no 100.0 77.2 2.216 2.870 0.654 17 11 no 0.630 0 4
1 60 PRO QG 15 no 90.0 52.3 1.244 2.378 1.135 15 8 no 0.203 0 0
1 63 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 63 GLU QG 92 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 64 SER QB 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 MET QB 95 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.050 0 0
2 2 MET QG 89 no 100.0 98.5 1.797 1.824 0.028 2 0 no 0.289 0 0
2 3 ARG QB 62 no 100.0 99.1 3.316 3.347 0.031 5 0 no 0.272 0 0
2 3 ARG QD 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.108 0 0
2 3 ARG QG 44 no 100.0 98.8 3.682 3.727 0.044 8 2 no 0.262 0 0
2 4 PRO QB 38 no 100.0 64.6 2.973 4.602 1.629 9 1 no 0.049 0 0
2 4 PRO QD 82 no 100.0 100.0 2.025 2.025 0.000 3 0 no 0.000 0 0
2 4 PRO QG 37 yes 100.0 91.2 0.775 0.850 0.075 9 1 no 0.267 0 0
2 5 PRO QB 61 no 100.0 97.3 0.202 0.208 0.006 5 0 no 0.116 0 0
2 5 PRO QD 53 no 100.0 100.0 0.089 0.089 0.000 6 0 no 0.394 0 0
2 5 PRO QG 65 yes 100.0 100.0 0.126 0.126 0.000 5 1 no 0.000 0 0
2 6 PRO QD 88 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.135 0 0
2 6 PRO QG 81 no 100.0 99.0 1.325 1.339 0.014 3 0 no 0.238 0 0
2 7 PRO QB 36 no 100.0 99.8 1.789 1.792 0.003 9 1 no 0.128 0 0
2 7 PRO QD 60 no 100.0 94.5 0.167 0.177 0.010 5 0 no 0.221 0 0
2 7 PRO QG 85 no 10.0 47.2 0.001 0.001 0.001 3 1 no 0.085 0 0
2 8 GLY QA 80 no 100.0 99.1 3.855 3.892 0.036 3 0 no 0.213 0 0
2 9 ILE QG 57 no 100.0 85.4 0.310 0.363 0.053 6 2 no 0.704 0 1
2 10 ARG QB 79 no 20.0 100.0 0.007 0.007 0.000 3 0 no 0.000 0 0
2 10 ARG QD 76 no 100.0 100.0 2.096 2.097 0.000 4 2 no 0.040 0 0
2 10 ARG QG 69 no 90.0 100.0 0.453 0.453 0.000 4 0 no 0.013 0 0
2 11 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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