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1crn_qmean_local_scores.txt
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1crn_qmean_local_scores.txt
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# This file contains local scores calculated by the QMEAN scoring function.
#
# References:
#
# Benkert, P., Tosatto, S.C.E. and Schomburg, D. (2008). "QMEAN: A comprehensive
# scoring function for model quality assessment." Proteins: Structure, Function,
# and Bioinformatics, 71(1):261-277.
#
#
# Benkert, P., Biasini, M. and Schwede, T. (2011). "Toward the estimation of the
# absolute quality of individual protein structure models." Bioinformatics
# doi: 10.1093/bioinformatics/btq662
#
# Description of columns:
#
# chain Chainname as written in the PDB file
# rindex Zero-base index of residue in the chain
# rnum Residue number as written in the PDB file
# rname Residue three-letter-code, e.g. ARG
#
# all_atom Normalized all-atom potential energy of the residue calculated from the
# short-range statistical potentials.
#
# cbeta Normalized cbeta potential energy of the residue calculated from the
# short-range statistical potentials.
#
# solvation Normalized solvation potential energy of the residue calculated from
# the short-range statistical potentials.
#
# torsion Torsion energy of the residue
#
# exposed Relative solvent accessibility, calculated by dividing the maximally
# accessible surface area (ASA) of a residue by the observed value.
# ASA values are calculated by the DSSP program.
#
# ss_agreement Agreement score of secondary structure predicted by psipred, with
# the observed seccondary structure observed in the model (DSSP).
#
# acc_agreement Agreement score of burial status predicted by accpro, with the
# the observed burial status in the structure (DSSP).
#
# dist_const Score predicting correctness of pairwise residue distances in the model.
# Distance constraints are obtained from distances between residue pairs
# in homologous templates.
#
# QMEAN Predicted local quality. A value describing the expected local
# similarity to the target structure with a range of [0,1].
#
# QMEANDisCo Predicted local quality by combining QMEAN, dist_const and sequence
# based features using a random forest. The range remains [0,1].
#
chain[string] rindex[int] rnum[int] rname[string] all_atom[float] cbeta[float] solvation[float] torsion[float] exposed[float] ss_agreement[float] acc_agreement[float] dist_const[float] QMEAN[float] QMEANDisCo[float]
A 0 1 THR -0.048764925450086594 -0.019683057442307472 -0.08324659615755081 nan 0.3094428479671478 0.32127565145492554 0.6461559534072876 nan 0.7388897094879796 nan
A 1 2 THR -0.05669252201914787 -0.03801555559039116 -0.23211438953876495 nan 0.23456695675849915 0.20558838546276093 0.6357525587081909 nan 0.8936657736224453 nan
A 2 3 CYS -0.05551815405488014 -0.047333549708127975 -0.24534671008586884 -0.2629050612449646 0.22968976199626923 0.20375311374664307 0.7236626148223877 nan 0.8908168770768305 nan
A 3 4 CYS -0.053210288286209106 -0.043743014335632324 -0.3250817060470581 -0.33100709319114685 0.21528591215610504 0.2575790584087372 0.7669963836669922 nan 0.9296345716463537 nan
A 4 5 PRO -0.04468748718500137 -0.03573087230324745 -0.2797611951828003 -0.39957690238952637 0.24264773726463318 0.2849566340446472 0.7856287956237793 nan 0.8211754125624815 nan
A 5 6 SER -0.04633793607354164 -0.023127609863877296 -0.2691022753715515 -0.43189048767089844 0.2653200328350067 0.4083077013492584 0.751177966594696 nan 0.8127464860761555 nan
A 6 7 ILE -0.054593585431575775 -0.010255435481667519 -0.2801579535007477 -0.33923518657684326 0.28369227051734924 0.4410741329193115 0.7576078772544861 nan 0.7101720307515108 nan
A 7 8 VAL -0.06435372680425644 -0.006387131288647652 -0.3721146881580353 -0.32943883538246155 0.2738269567489624 0.3940120041370392 0.7068721652030945 nan 0.7789096634375912 nan
A 8 9 ALA -0.060099150985479355 -0.023539971560239792 -0.4249937832355499 -0.3958083391189575 0.22895663976669312 0.303142249584198 0.7162778973579407 nan 0.8460848484370314 nan
A 9 10 ARG -0.06335540860891342 -0.022506484761834145 -0.44176286458969116 -0.21206742525100708 0.22933876514434814 0.2851833999156952 0.746393620967865 nan 0.7315327655410998 nan
A 10 11 SER -0.07252299785614014 -0.007265567313879728 -0.4923827648162842 -0.05841821804642677 0.2630141079425812 0.26568520069122314 0.7123802304267883 nan 0.7835744122084651 nan
A 11 12 ASN -0.07306811958551407 -0.01862938329577446 -0.5209492444992065 -0.13608400523662567 0.2488769143819809 0.15899504721164703 0.666498601436615 nan 0.7757452029204237 nan
A 12 13 PHE -0.06946362555027008 -0.029124068096280098 -0.5086271166801453 -0.15643303096294403 0.23148132860660553 0.13634052872657776 0.7091397047042847 nan 0.7733423744576107 nan
A 13 14 ASN -0.07061570137739182 -0.017134971916675568 -0.5090618133544922 -6.437033880501986e-05 0.26924464106559753 0.12479113787412643 0.6904653906822205 nan 0.7423496642064449 nan
A 14 15 VAL -0.07050833851099014 -0.015456395223736763 -0.47565460205078125 0.007959545589983463 0.2997927963733673 0.09394876658916473 0.6255847811698914 nan 0.7296411893353172 nan
A 15 16 CYS -0.06791267544031143 -0.02756984531879425 -0.4435213804244995 -0.12042839080095291 0.2796952426433563 0.09601190686225891 0.6682990789413452 nan 0.8363111188992922 nan
A 16 17 ARG -0.059132207185029984 -0.019429508596658707 -0.39971426129341125 -0.21310457587242126 0.30273112654685974 0.1799447238445282 0.6726694107055664 nan 0.6845541994651946 nan
A 17 18 LEU -0.047817740589380264 -0.007872350513935089 -0.32565486431121826 -0.17466728389263153 0.3621981739997864 0.22635412216186523 0.6266984939575195 nan 0.668034671392568 nan
A 18 19 PRO -0.037239283323287964 -0.005263400264084339 -0.2392805516719818 -0.42382121086120605 0.37574151158332825 0.3778396248817444 0.6604359149932861 nan 0.7078186948529568 nan
A 19 20 GLY -0.03959810361266136 -0.005308555439114571 -0.2732959985733032 -0.6349166631698608 0.3479287922382355 0.43550825119018555 0.6800272464752197 nan 0.8080465218454254 nan
A 20 21 THR -0.05257261171936989 -0.015830447897315025 -0.33545467257499695 -0.5467180013656616 0.3120456635951996 0.37598568201065063 0.6827306747436523 nan 0.8108346896221974 nan
A 21 22 PRO -0.056028906255960464 -0.015479248017072678 -0.36957672238349915 -0.613053023815155 0.30888304114341736 0.4261002242565155 0.686134397983551 nan 0.8432953507685839 nan
A 22 23 GLU -0.06040326505899429 -0.02446502260863781 -0.3904161751270294 -0.4434727430343628 0.2778680920600891 0.3251398503780365 0.6651246547698975 nan 0.7534700826538805 nan
A 23 24 ALA -0.05868092551827431 -0.020950008183717728 -0.34362128376960754 -0.4082537293434143 0.30329620838165283 0.3783683180809021 0.6957546472549438 nan 0.8109457509346671 nan
A 24 25 ILE -0.05938241630792618 -0.026517421007156372 -0.36964571475982666 -0.30045968294143677 0.3067401647567749 0.2984938621520996 0.7439754605293274 nan 0.7067817991179086 nan
A 25 26 CYS -0.0630752369761467 -0.03625256568193436 -0.4299013614654541 -0.28109362721443176 0.2604214549064636 0.18875113129615784 0.7247561812400818 nan 0.8623202042866994 nan
A 26 27 ALA -0.05826880782842636 -0.03892876207828522 -0.3945891261100769 -0.3852759301662445 0.24633629620075226 0.23942363262176514 0.7203494906425476 nan 0.8465658935912547 nan
A 27 28 THR -0.05060472711920738 -0.033903054893016815 -0.3608071208000183 -0.3639720380306244 0.2905175983905792 0.18685513734817505 0.7552394270896912 nan 0.7736747176464609 nan
A 28 29 TYR -0.05310966819524765 -0.036549169570207596 -0.39975759387016296 -0.33297404646873474 0.27992966771125793 0.06825090944766998 0.7250127196311951 nan 0.7370405437758065 nan
A 29 30 THR -0.05563001334667206 -0.03669079765677452 -0.4341079592704773 -0.4802606701850891 0.23090782761573792 0.13207660615444183 0.7249020934104919 nan 0.8190733086719655 nan
A 30 31 GLY -0.05016418173909187 -0.04038542881608009 -0.377359002828598 -0.62752366065979 0.22090819478034973 0.2306387722492218 0.7550143003463745 nan 0.91603827252526 nan
A 31 32 CYS -0.05659542232751846 -0.04617402330040932 -0.37789180874824524 -0.4604426920413971 0.2021707147359848 0.2474636733531952 0.7267783284187317 nan 0.9667570799541525 nan
A 32 33 ILE -0.05735655874013901 -0.04211524501442909 -0.28959935903549194 -0.44069114327430725 0.22118119895458221 0.29550158977508545 0.6343010663986206 nan 0.8344201506423544 nan
A 33 34 ILE -0.05509376898407936 -0.025541877374053 -0.18653996288776398 -0.4505714774131775 0.2599624693393707 0.3437257707118988 0.5460571050643921 nan 0.7892754282653995 nan
A 34 35 ILE -0.04977348819375038 -0.01266555953770876 -0.04846351221203804 -0.41517966985702515 0.31785449385643005 0.4214051067829132 0.5731296539306641 nan 0.6759990013034946 nan
A 35 36 PRO -0.04216744005680084 0.0024280704092234373 0.027846986427903175 -0.362630158662796 0.38755831122398376 0.5022305250167847 0.6672008037567139 nan 0.6838514698930157 nan
A 36 37 GLY -0.04559093341231346 -0.0038745934143662453 0.03228018432855606 -0.3627192974090576 0.4139780104160309 0.5785192847251892 0.782879650592804 nan 0.7414395965139153 nan
A 37 38 ALA -0.048450540751218796 -0.014441442675888538 0.008478140458464622 -0.3311530649662018 0.41691088676452637 0.5619833469390869 0.8220102190971375 nan 0.7487556208914877 nan
A 38 39 THR -0.050822287797927856 -0.020426640287041664 -0.011195560917258263 -0.3299943208694458 0.4025636613368988 0.5142515301704407 0.817053496837616 nan 0.710244431978186 nan
A 39 40 CYS -0.0501970499753952 -0.031287454068660736 -0.08234477043151855 -0.2765255272388458 0.3322858512401581 0.3010217845439911 0.7676068544387817 nan 0.8006109899072424 nan
A 40 41 PRO -0.04138290509581566 -0.017510799691081047 -0.097484290599823 -0.25436922907829285 0.34472352266311646 0.14784154295921326 0.7630212306976318 nan 0.7054106988334333 nan
A 41 42 GLY -0.030062861740589142 -0.004992587026208639 -0.11149884760379791 -0.09701494872570038 0.3697751760482788 -0.03137630224227905 0.8173093199729919 nan 0.6583417300584178 nan
A 42 43 ASP -0.03202215954661369 -0.014615574851632118 -0.16761383414268494 -0.12727555632591248 0.33647894859313965 -0.04565877467393875 0.8306134939193726 nan 0.6754396182056861 nan
A 43 44 TYR -0.04299696162343025 -0.03459048271179199 -0.20302444696426392 -0.20938505232334137 0.2791403532028198 0.14433889091014862 0.8060566186904907 nan 0.7002759107012049 nan
A 44 45 ALA -0.03823897987604141 -0.02748359926044941 -0.15098677575588226 nan 0.3159758448600769 0.19122397899627686 0.8411026000976562 nan 0.7503398561796817 nan
A 45 46 ASN -0.04498124122619629 -0.031214673072099686 -0.2223038375377655 nan 0.2738092243671417 0.3203884959220886 0.8237161040306091 nan 0.764485951086513 nan