NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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404966 |
1x4n   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x4n
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_Stereo_assign_list.Swap_count 24
_Stereo_assign_list.Swap_percentage 27.6
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 3.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 10.213
_Stereo_assign_list.Total_e_high_states 212.288
_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 ARG QG 86 no 65.0 48.8 0.003 0.007 0.004 1 0 no 0.169 0 0
1 14 VAL QG 8 no 100.0 100.0 14.537 14.538 0.001 22 4 no 0.011 0 0
1 15 MET QB 82 yes 100.0 100.0 0.119 0.119 0.000 2 0 no 0.007 0 0
1 15 MET QG 26 no 100.0 82.9 2.940 3.548 0.608 14 4 no 0.026 0 0
1 17 GLU QG 64 no 90.0 84.2 0.163 0.193 0.031 7 2 no 0.612 0 1
1 18 GLU QB 75 no 65.0 19.6 0.004 0.021 0.017 5 0 no 0.266 0 0
1 18 GLU QG 17 yes 100.0 100.0 1.444 1.444 0.000 16 2 no 0.012 0 0
1 19 TYR QB 33 no 100.0 100.0 0.661 0.661 0.000 13 6 no 0.002 0 0
1 20 LYS QB 30 no 100.0 100.0 0.876 0.876 0.000 13 4 no 0.034 0 0
1 20 LYS QD 60 yes 100.0 100.0 4.713 4.714 0.001 8 1 no 0.130 0 0
1 20 LYS QG 13 no 95.0 77.2 0.533 0.691 0.158 18 7 no 0.933 0 3
1 21 VAL QG 5 no 100.0 99.8 8.025 8.040 0.015 26 10 no 0.032 0 0
1 22 PRO QB 65 yes 100.0 100.0 2.213 2.213 0.000 7 3 no 0.002 0 0
1 22 PRO QD 16 yes 100.0 100.0 1.848 1.848 0.000 17 12 no 0.000 0 0
1 24 GLY QA 81 no 100.0 99.8 0.002 0.002 0.000 2 0 no 0.108 0 0
1 25 MET QB 41 yes 100.0 100.0 1.603 1.603 0.000 12 7 no 0.000 0 0
1 25 MET QG 15 yes 100.0 34.6 1.343 3.881 2.537 17 8 no 0.042 0 0
1 26 VAL QG 11 no 100.0 51.2 1.529 2.985 1.456 19 6 no 0.020 0 0
1 28 PHE QB 43 no 100.0 100.0 1.935 1.935 0.000 11 0 no 0.029 0 0
1 29 ILE QG 28 yes 100.0 73.9 0.502 0.679 0.177 13 1 no 0.444 0 0
1 30 ILE QG 59 yes 95.0 89.1 0.144 0.162 0.018 8 1 no 0.536 0 1
1 31 GLY QA 63 no 100.0 100.0 0.581 0.581 0.000 8 5 no 0.001 0 0
1 32 ARG QG 78 no 60.0 22.4 0.002 0.011 0.008 3 0 no 0.171 0 0
1 34 GLY QA 74 no 100.0 100.0 0.030 0.030 0.000 5 0 no 0.183 0 0
1 35 GLU QB 73 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 36 GLN QB 46 no 100.0 0.0 0.000 0.000 0.000 11 6 no 0.000 0 0
1 36 GLN QE 62 no 100.0 100.0 1.078 1.078 0.000 8 4 no 0.004 0 0
1 36 GLN QG 25 no 100.0 100.0 1.076 1.076 0.000 14 2 no 0.005 0 0
1 38 SER QB 72 no 100.0 100.0 0.048 0.048 0.000 5 0 no 0.000 0 0
1 39 ARG QB 49 no 100.0 83.4 1.147 1.375 0.228 10 4 no 0.843 0 9
1 39 ARG QD 83 no 45.0 15.3 0.041 0.268 0.227 2 2 no 0.843 0 9
1 39 ARG QG 52 no 100.0 95.2 0.839 0.882 0.042 9 2 no 0.922 0 1
1 40 ILE QG 24 yes 100.0 96.5 0.768 0.796 0.028 15 7 no 0.321 0 0
1 41 GLN QE 51 no 95.0 72.1 0.015 0.021 0.006 9 0 no 0.568 0 1
1 41 GLN QG 9 yes 100.0 100.0 0.466 0.466 0.000 20 3 no 0.021 0 0
1 42 GLN QG 69 no 100.0 100.0 1.082 1.082 0.000 6 0 no 0.001 0 0
1 43 GLU QB 45 yes 100.0 99.7 0.237 0.238 0.001 11 3 no 0.038 0 0
1 43 GLU QG 31 no 95.0 83.3 0.211 0.254 0.043 13 5 no 0.922 0 1
1 44 SER QB 12 no 30.0 3.0 0.020 0.680 0.659 18 7 yes 0.949 0 14
1 45 GLY QA 85 yes 100.0 100.0 0.115 0.115 0.000 1 0 no 0.000 0 0
1 46 CYS QB 10 yes 100.0 99.2 4.091 4.123 0.033 20 8 no 0.805 0 1
1 47 LYS QB 37 no 100.0 99.4 0.052 0.052 0.000 12 0 no 0.241 0 0
1 47 LYS QG 44 no 100.0 100.0 0.061 0.061 0.000 11 2 no 0.592 0 3
1 48 ILE QG 32 no 100.0 100.0 2.518 2.518 0.000 13 6 no 0.017 0 0
1 49 GLN QB 68 no 100.0 100.0 0.036 0.036 0.000 6 0 no 0.315 0 0
1 49 GLN QG 61 no 75.0 92.3 0.693 0.751 0.058 8 2 no 0.592 0 3
1 50 ILE QG 14 yes 100.0 100.0 1.127 1.127 0.000 17 3 no 0.000 0 0
1 52 PRO QB 84 no 100.0 100.0 0.082 0.082 0.000 1 0 no 0.312 0 0
1 52 PRO QD 67 no 5.0 67.6 0.000 0.000 0.000 6 0 no 0.013 0 0
1 54 SER QB 35 no 85.0 79.3 3.494 4.406 0.912 13 7 yes 1.720 3 9
1 57 LEU QB 34 no 100.0 96.8 2.254 2.328 0.074 13 7 yes 1.154 1 1
1 57 LEU QD 36 yes 80.0 58.3 0.397 0.682 0.285 13 8 no 0.918 0 6
1 58 PRO QD 53 yes 100.0 68.8 0.447 0.650 0.203 9 5 no 0.918 0 6
1 59 GLU QB 21 no 100.0 92.0 0.797 0.866 0.069 16 8 no 0.933 0 2
1 60 ARG QB 23 no 100.0 100.0 0.518 0.518 0.000 15 7 no 0.016 0 0
1 60 ARG QD 22 no 70.0 60.3 0.147 0.244 0.097 15 5 no 0.766 0 4
1 60 ARG QG 38 yes 100.0 87.1 1.802 2.068 0.266 12 3 no 0.345 0 0
1 62 CYS QB 6 no 100.0 77.9 2.904 3.729 0.825 26 12 no 0.013 0 0
1 63 MET QB 50 no 100.0 100.0 1.666 1.666 0.000 9 0 no 0.000 0 0
1 64 LEU QB 20 no 100.0 100.0 0.498 0.498 0.000 16 7 no 0.000 0 0
1 64 LEU QD 3 no 100.0 99.8 12.083 12.104 0.021 35 15 no 0.007 0 0
1 66 GLY QA 29 yes 100.0 100.0 1.551 1.551 0.000 13 4 no 0.012 0 0
1 68 PRO QB 80 no 100.0 100.0 0.012 0.012 0.000 2 0 no 0.261 0 0
1 68 PRO QD 77 yes 100.0 100.0 0.611 0.611 0.000 4 1 no 0.000 0 0
1 68 PRO QG 79 no 100.0 100.0 0.329 0.329 0.000 2 0 no 0.038 0 0
1 69 GLU QB 71 no 25.0 77.9 0.003 0.004 0.001 6 1 no 0.077 0 0
1 69 GLU QG 70 no 35.0 98.7 0.006 0.006 0.000 6 1 no 0.033 0 0
1 70 SER QB 40 no 95.0 88.6 0.256 0.289 0.033 12 5 no 0.805 0 1
1 71 VAL QG 1 yes 100.0 98.2 38.926 39.624 0.697 35 9 no 0.038 0 0
1 73 SER QB 48 no 65.0 85.4 0.472 0.553 0.081 10 3 no 0.477 0 0
1 75 LYS QB 42 yes 100.0 99.9 1.001 1.002 0.001 11 0 no 0.041 0 0
1 75 LYS QG 27 yes 100.0 100.0 0.985 0.985 0.000 13 1 no 0.017 0 0
1 76 ARG QG 47 no 100.0 100.0 0.069 0.069 0.000 10 0 no 0.354 0 0
1 77 LEU QB 19 no 100.0 100.0 2.642 2.643 0.000 16 6 no 0.018 0 0
1 77 LEU QD 7 no 100.0 99.6 24.228 24.324 0.096 23 12 no 0.718 0 2
1 78 LEU QB 18 no 100.0 99.9 1.250 1.251 0.001 16 4 no 0.022 0 0
1 78 LEU QD 2 no 100.0 100.0 23.539 23.539 0.000 35 14 no 0.321 0 0
1 79 ASP QB 55 no 70.0 63.5 0.033 0.052 0.019 8 0 no 0.256 0 0
1 80 GLN QB 39 no 100.0 96.5 0.920 0.953 0.033 12 4 no 0.472 0 0
1 80 GLN QE 87 no 90.0 77.1 0.035 0.045 0.010 1 1 no 0.718 0 2
1 80 GLN QG 58 no 85.0 10.1 0.006 0.059 0.053 8 1 no 0.472 0 0
1 81 ILE QG 57 no 100.0 100.0 0.000 0.000 0.000 8 1 no 0.070 0 0
1 82 VAL QG 4 yes 100.0 100.0 16.418 16.418 0.000 33 14 no 0.032 0 0
1 83 GLU QB 66 no 85.0 75.0 0.164 0.219 0.055 6 0 no 0.587 0 3
1 84 LYS QG 54 no 55.0 63.4 0.006 0.010 0.004 8 0 no 0.237 0 0
1 85 GLY QA 76 no 95.0 29.7 0.000 0.001 0.001 4 0 no 0.093 0 0
1 86 ARG QG 56 no 75.0 70.5 0.049 0.069 0.020 8 1 no 0.401 0 0
stop_
save_
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