NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
375444 |
1f43   |
4637 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1f43
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 94
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.1
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.1
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.909
_Stereo_assign_list.Total_e_high_states 165.924
_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 ILE QG 77 no 100.0 100.0 1.891 1.891 0.000 5 5 no 0.013 0 0
1 13 SER QB 26 no 100.0 100.0 0.891 0.891 0.000 11 7 no 0.000 0 0
1 14 PRO QB 34 no 100.0 100.0 2.380 2.380 0.000 10 5 no 0.029 0 0
1 14 PRO QD 57 no 100.0 99.9 1.873 1.875 0.002 7 4 no 0.063 0 0
1 14 PRO QG 24 no 100.0 100.0 7.283 7.285 0.002 12 6 no 0.049 0 0
1 15 GLN QB 14 no 100.0 99.9 2.266 2.269 0.003 16 6 no 0.063 0 0
1 15 GLN QE 10 no 100.0 100.0 3.387 3.387 0.000 19 11 no 0.025 0 0
1 15 GLN QG 46 no 100.0 99.8 0.301 0.302 0.001 9 5 no 0.035 0 0
1 17 ARG QB 49 no 100.0 100.0 1.354 1.354 0.000 8 1 no 0.000 0 0
1 17 ARG QD 88 no 100.0 100.0 1.957 1.958 0.001 2 0 no 0.048 0 0
1 17 ARG QG 53 no 100.0 99.8 1.218 1.220 0.002 7 0 no 0.077 0 0
1 19 PHE QB 65 no 95.0 95.0 0.048 0.050 0.003 6 2 no 0.080 0 0
1 19 PHE QD 83 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 20 LEU QB 25 no 100.0 100.0 0.000 0.000 0.000 11 2 no 0.004 0 0
1 20 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 21 GLU QB 59 no 100.0 100.0 5.273 5.275 0.002 6 0 no 0.070 0 0
1 21 GLU QG 93 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 GLN QB 73 no 100.0 99.9 1.657 1.659 0.002 5 0 no 0.061 0 0
1 22 GLN QE 94 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 22 GLN QG 61 no 85.0 97.8 0.156 0.159 0.004 6 1 no 0.077 0 0
1 23 VAL QG 2 no 100.0 100.0 0.800 0.800 0.000 38 8 no 0.000 0 0
1 24 PHE QB 18 no 100.0 99.9 1.490 1.492 0.002 13 0 no 0.058 0 0
1 24 PHE QD 82 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.021 0 0
1 24 PHE QE 92 yes 85.0 91.1 6.703 7.358 0.656 1 0 yes 2.790 3 3
1 25 ARG QB 30 no 100.0 99.1 0.249 0.252 0.002 10 1 no 0.089 0 0
1 25 ARG QD 39 no 60.0 99.3 0.290 0.292 0.002 9 0 no 0.090 0 0
1 25 ARG QG 78 no 30.0 100.0 0.004 0.004 0.000 4 0 no 0.000 0 0
1 26 ARG QB 48 no 100.0 99.8 1.672 1.675 0.003 8 0 no 0.062 0 0
1 26 ARG QD 87 no 75.0 100.0 0.397 0.397 0.000 2 0 no 0.009 0 0
1 26 ARG QG 81 no 100.0 99.9 0.066 0.066 0.000 3 0 no 0.025 0 0
1 27 LYS QB 29 no 100.0 100.0 5.016 5.018 0.002 10 0 no 0.090 0 0
1 27 LYS QD 86 no 100.0 78.4 0.512 0.653 0.141 2 0 no 0.541 0 1
1 27 LYS QE 85 no 40.0 99.8 0.403 0.403 0.001 2 0 no 0.047 0 0
1 27 LYS QG 33 no 95.0 99.6 0.253 0.255 0.001 10 4 no 0.073 0 0
1 28 GLN QB 45 no 100.0 98.7 0.085 0.086 0.001 9 4 no 0.076 0 0
1 28 GLN QE 68 no 100.0 100.0 0.595 0.595 0.000 6 4 no 0.021 0 0
1 28 GLN QG 44 no 100.0 99.9 2.196 2.197 0.001 9 3 no 0.066 0 0
1 29 SER QB 43 no 100.0 99.9 0.957 0.959 0.001 9 3 no 0.076 0 0
1 30 LEU QB 54 no 100.0 100.0 0.000 0.000 0.000 7 1 no 0.038 0 0
1 30 LEU QD 5 no 100.0 100.0 2.028 2.028 0.000 26 13 no 0.004 0 0
1 31 ASN QB 67 no 0.0 0.0 0.000 0.000 0.000 6 4 no 0.032 0 0
1 31 ASN QD 35 no 100.0 99.9 0.315 0.315 0.000 10 10 no 0.032 0 0
1 32 SER QB 56 no 75.0 100.0 0.565 0.565 0.000 7 4 no 0.005 0 0
1 33 LYS QB 12 no 100.0 99.8 4.305 4.312 0.007 17 9 no 0.075 0 0
1 33 LYS QD 91 no 70.0 100.0 0.922 0.923 0.000 1 0 no 0.035 0 0
1 33 LYS QE 66 no 100.0 100.0 0.930 0.931 0.000 6 3 no 0.022 0 0
1 33 LYS QG 51 no 70.0 99.2 0.130 0.131 0.001 8 3 no 0.056 0 0
1 34 GLU QB 9 no 100.0 99.9 2.665 2.667 0.002 20 3 no 0.058 0 0
1 34 GLU QG 23 no 100.0 100.0 0.998 0.998 0.000 12 3 no 0.039 0 0
1 35 LYS QB 6 no 100.0 99.9 4.913 4.919 0.006 25 1 no 0.089 0 0
1 35 LYS QD 38 no 100.0 99.9 6.023 6.027 0.004 9 0 no 0.058 0 0
1 35 LYS QE 90 no 15.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 35 LYS QG 4 no 100.0 99.9 7.231 7.238 0.008 28 6 no 0.075 0 0
1 36 GLU QB 16 no 100.0 99.9 1.797 1.799 0.002 14 1 no 0.056 0 0
1 36 GLU QG 42 no 100.0 100.0 2.279 2.279 0.000 9 3 no 0.018 0 0
1 37 GLU QB 15 no 100.0 99.9 5.598 5.604 0.005 15 1 no 0.062 0 0
1 37 GLU QG 22 no 100.0 99.9 1.027 1.029 0.001 13 2 no 0.038 0 0
1 38 VAL QG 3 no 100.0 100.0 2.339 2.339 0.000 36 11 no 0.000 0 0
1 40 LYS QB 21 no 100.0 100.0 2.666 2.667 0.001 13 2 no 0.037 0 0
1 40 LYS QG 20 no 100.0 100.0 3.220 3.220 0.000 13 2 no 0.048 0 0
1 41 LYS QB 52 no 100.0 100.0 0.049 0.049 0.000 7 0 no 0.000 0 0
1 41 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 42 CYS QB 47 no 100.0 100.0 0.297 0.297 0.000 8 0 no 0.000 0 0
1 43 GLY QA 40 no 100.0 99.9 2.642 2.645 0.003 9 1 no 0.071 0 0
1 44 ILE QG 19 no 100.0 100.0 5.586 5.586 0.000 13 1 no 0.029 0 0
1 46 PRO QB 50 no 100.0 100.0 3.090 3.090 0.000 8 2 no 0.000 0 0
1 46 PRO QD 64 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 46 PRO QG 74 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 47 LEU QB 60 no 90.0 99.4 0.073 0.073 0.000 6 1 no 0.058 0 0
1 47 LEU QD 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 GLN QB 7 no 100.0 99.9 3.175 3.177 0.002 20 2 no 0.066 0 0
1 48 GLN QE 27 no 100.0 100.0 0.752 0.753 0.000 11 9 no 0.019 0 0
1 48 GLN QG 17 no 100.0 100.0 2.939 2.940 0.001 14 6 no 0.040 0 0
1 49 VAL QG 1 no 100.0 99.7 5.165 5.179 0.013 49 10 no 0.147 0 0
1 50 ARG QB 62 no 100.0 100.0 0.002 0.002 0.000 6 2 no 0.058 0 0
1 50 ARG QD 72 no 90.0 99.9 0.187 0.188 0.000 5 0 no 0.047 0 0
1 50 ARG QG 13 no 100.0 100.0 3.523 3.525 0.001 16 1 no 0.062 0 0
1 51 VAL QG 8 no 100.0 100.0 1.863 1.863 0.000 20 3 no 0.000 0 0
1 52 TRP QB 11 no 100.0 100.0 4.044 4.046 0.001 17 5 no 0.114 0 0
1 53 PHE QB 31 no 100.0 100.0 5.708 5.708 0.000 10 2 no 0.026 0 0
1 53 PHE QD 80 no 100.0 100.0 5.644 5.644 0.000 3 0 no 0.000 0 0
1 54 ILE QG 58 no 100.0 99.9 2.575 2.577 0.002 6 0 no 0.066 0 0
1 55 ASN QB 41 no 100.0 99.9 0.199 0.199 0.000 9 2 no 0.040 0 0
1 55 ASN QD 75 no 35.0 99.9 0.078 0.078 0.000 5 2 no 0.040 0 0
1 56 LYS QB 71 no 100.0 99.7 1.188 1.191 0.003 5 0 no 0.083 0 0
1 56 LYS QE 84 no 100.0 100.0 1.722 1.722 0.000 3 2 no 0.038 0 0
1 57 ARG QB 70 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.094 0 0
1 57 ARG QG 28 no 100.0 99.9 3.849 3.854 0.004 10 0 no 0.099 0 0
1 58 MET QB 37 no 100.0 100.0 1.576 1.576 0.000 9 0 no 0.025 0 0
1 58 MET QG 69 no 100.0 100.0 1.959 1.959 0.000 5 0 no 0.012 0 0
1 59 ARG QB 55 no 100.0 100.0 0.616 0.617 0.000 7 2 no 0.040 0 0
1 59 ARG QD 89 no 65.0 99.9 0.019 0.019 0.000 1 0 no 0.022 0 0
1 59 ARG QG 36 no 100.0 100.0 2.557 2.557 0.000 9 0 no 0.042 0 0
1 60 SER QB 79 no 80.0 99.7 0.347 0.348 0.001 4 2 no 0.111 0 0
stop_
save_
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