Ramachandran Plot. 4ysz Phi (degrees) Plot statistics
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1 B Ramachandran Plot ~b b 135 b ~b ~l l Psi (degrees) 5-5 a A ~a L SER HIS (F) 59 (G) SER (B) ~b b LYS ASP ASP (A) (F) (B) LYS ALA ALA (E) 173 (E)(A) ~p p ~b (degrees) Plot statistics Residues in most favoured regions [A,B,L] % Residues in additional allowed regions [a,b,l,p] 11.5% Residues in generously allowed regions [~a,~b,~l,~p].3% Residues in disallowed regions 3.% Number of non-glycine and non-proline residues 197.% Number of end-residues (excl. Gly and Pro) 1 Number of glycine residues (shown as triangles) 19 Number of proline residues Total number of residues 9 Based on an analysis of 11 structures of resolution of at least. Angstroms and R-factor no greater than %, a good quality model would be expected to have over % in the most favoured regions. _1.ps
2 Ramachandran plots for all residue types Page 1 Ala () Arg (1) Asn (7) Psi A 311 A E E 3 E 35 C B G E A Asp (11) F 97 Cys (5) F 9 D F 391 Gln () B 1 Psi A - B 13 F Glu (1) Gly (19) His (7) D 53 Psi - A 55 E 7 - C 11 9 D 99 - E 37 C G A Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _.ps
3 Ramachandran plots for all residue types Page Ile (15) Leu () Lys (1) A A Psi B F 1E B 1 3 B 93 F A 315 A Met () Phe (9) Pro (11) F 79 E A Psi F 3 D 7 B A G Ser () Thr (1) Trp (3) G 13 H 9 B F 1 1 Psi E - F B G F Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _.ps
4 Ramachandran plots for all residue types Page 3 Tyr () Val (1) A 3 A 1 E 17 A 17 Psi B Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _.ps
5 Chi1-Chi plots Page 1 3 Arg (1) 3 Asn (7) 3 Asp (11) D 115 Chi- 7 7 B 11 A 159 E 5 E 3 7 E A F Chi Chi Chi-1 3 Cys () 3 Gln () 3 Glu (1) Chi- 7 3 Chi Chi Chi-1 3 His (7) 3 Ile (15) 3 C 1 Leu () Chi- 7 D 53 E 39 G 179 C 179 H 53 7 F 1 B 1 A 3 E 3 D 79 H 79 A 1 E 1 A 3 E 33 C G 7 E 3 C 13 G 13 A G 1 C G G 15 H D 113 E Chi Chi Chi-1 Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _3.ps
6 Chi1-Chi plots Page 3 Lys (1) 3 Met () 3 Phe (9) D 9 Chi- E 153 A 153 F Chi Chi Chi-1 3 Trp (3) 3 Tyr () 7 H D 15 7 H 13 G 3 D Chi- A E Chi Chi-1 Numbers of residues are shown in brackets. Those in unfavourable conformations (score < -3.) are labelled. Shading shows favourable conformations as obtained from an analysis of 13 structures at resolution.a or better. _3.ps
7 %-tage of residues in most favoured regions Bad contacts per residues Main-chain parameters a. Ramachandran plot quality assessment Resolution (Angstroms) c. Measure of bad non-bonded interactions 7 Standard deviation (degrees) Zeta angle standard dev. (degrees) b. Peptide bond planarity - omega angle sd Resolution (Angstroms) d. Alpha carbon tetrahedral distortion Standard deviation (kcal/mol) Resolution (Angstroms) e. Hydrogen bond energies G-factor Resolution (Angstroms) f. G-factor Resolution (Angstroms) Resolution (Angstroms) Plot statistics Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean a. %-tage residues in A, B, L BETTER b. angle st dev Inside c. Bad contacts / residues BETTER d. Zeta angle st dev Inside e. H-bond energy st dev BETTER f. G-factor BETTER _.ps
8 Side-chain parameters a. Chi-1 gauche minus b. Chi-1 trans Standard deviation (degrees) Standard deviation (degrees) Resolution (Angstroms) Resolution (Angstroms) c. Chi-1 gauche plus d. Chi-1 pooled standard deviation Standard deviation (degrees) Standard deviation (degrees) Resolution (Angstroms) e. Standard deviation of Chi- trans angle Resolution (Angstroms) Standard deviation (degrees) Resolution (Angstroms). Plot statistics Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean a. Chi-1 gauche minus st dev BETTER b. Chi-1 trans st dev BETTER c. Chi-1 gauche plus st dev BETTER d. Chi-1 pooled st dev BETTER e. Chi- trans st dev BETTER _5.ps
9 abs. mean dev. A Page 1 SN I AQYKV I DHAYDVV I I GAGGAGLRAAMGLGEAGFKTAVVTKMFPTRSHTTAAQGG I NAALGSMNPDDWKWHFYDTVKGSDWLGDQNAMHYLTRNAVEA Chi3 & chi _.ps
10 abs. mean dev Page VTELENFGMPFSRTPEGK I YQRSFGGQSNNYGKGGVAKRTCCVADRTGHSMLHTLYGNSLRCHCTFF I EYFALDLLMDKGRCVGV I ALCLEDGT I HRFRS Chi3 & chi _.ps
11 abs. mean dev Page KRT I VATGGYGRAYFSCTTAHMNTGDGTALATRAG I ALEDLEF I QFHPTG I YGVGCL I TEGSRGEGGFLVNSEGERFMERYAPKAKDLASRDVVSRAET I Chi3 & chi _.ps
12 abs. mean dev Page E IMEGRGVGPEKDH I YLQLHHLPAEQLHQRLPG I SETAK I FAGVDVTKEP I PV I PTVHYNMGG I PTNYKAQV I KYTKEGGDK I VPGLYACGECACHSVHG Chi3 & chi _.ps c = cis-peptide c c
13 abs. mean dev Page ANRLGANSLLDAVVFGRACS I N I KEELKPDEK I PELPEGAGEES I ANLDAVRYANGDVPTAELRLTMQKTMQKHAGVFRRGD I LAEGVKKMMDLFKELKR Chi3 & chi _.ps
14 abs. mean dev Page LKTTDRSL IWNSDLTESLELQNLMLNATQT I VAAENRKESRGAHARDDFPKREDEYDYSKP I EGQTKRPFEKHWRKHTLTKQDPRTGH I TLDYRPV I DKT Chi3 & chi _.ps
15 abs. mean dev B Page 7 LDPAEVDWI PP I I RSY KR I KTFE I YRFNPEEPGAKPKLQKFDVDLDKCGTMVLDAL I K I KNEVDPTLTFRRSCREG I CGSCAMN I AGENT Chi3 & chi _.ps
16 abs. mean dev Page LAC I CN I DQNTSKTTK I YPLPHMFV I KDLVPDMNLFYAQYAS I QPWLQKKTK I NLGEKQQYQS I KEQEKLDGLYEC I LCACCSASCPSYWWNADKYLGPA Chi3 & chi _.ps
17 abs. mean dev C Page 9 VLMQAYRWI I DSRDDSAAERLARMQDGFSAFKCHT IMNCTKTCPKHLNPARA I GE I KMLLTKMKTKPAPLPTPANF EKTP I QVWGWDYLM Chi3 & chi _.ps
18 abs. mean dev Page RQRALKRP I APHLT I YKPQMTWMVSGLHRVTGCAMAGTLL I GGVGF SVLPLDFTTFVEF I RGLG I PWV I LDTFKF I I AF P I AFHTLNG I RF I GFDMAKGT Chi3 & chi _.ps
19 abs. mean dev D Page 11 D I PS I YRGAYLVLGLAAL I SLAVVVYPRWERHKKATLPT TSAAVTGAAPPQFDP I AAEKGFKPLHSHGTLFK I ERYFAAAMVPL I PAAYF Chi3 & chi _.ps
20 abs. mean dev E Page 1 I HGREMDLCLALALTLHVHWGVWGVVNDYGRPFVLGDTLAAAVRVGAY I FTACLLAGLLYFNEHDVGLTRAFEMVWEL SN I AQYKV I DHA Chi3 & chi _.ps
21 abs. mean dev Page YDVV I I GAGGAGLRAAMGLGEAGFKTAVVTKMFPTRSHTTAAQGG I NAALGSMNPDDWKWHFYDTVKGSDWLGDQNAMHYLTRNAVEAVTELENFGMPFS Chi3 & chi _.ps
22 abs. mean dev Page RTPEGK I YQRSFGGQSNNYGKGGVAKRTCCVADRTGHSMLHTLYGNSLRCHCTFF I EYFALDLLMDKGRCVGV I ALCLEDGT I HRFRSKRT I VATGGYGR Chi3 & chi _.ps
23 abs. mean dev Page AYFSCTTAHMNTGDGTALATRAG I ALEDLEF I QFHPTG I YGVGCL I TEGSRGEGGFLVNSEGERFMERYAPKAKDLASRDVVSRAET I E IMEGRGVGPEK Chi3 & chi _.ps
24 abs. mean dev Page DH I YLQLHHLPAEQLHQRLPG I SETAK I FAGVDVTKEP I PV I PTVHYNMGG I PTNYKAQV I KYTKEGGDK I VPGLYACGECACHSVHGANRLGANSLLDA Chi3 & chi _.ps c = cis-peptide + c c
25 abs. mean dev Page VVFGRACS I N I KEELKPDEK I PELPEGAGEES I ANLDAVRYANGDVPTAELRLTMQKTMQKHAGVFRRGD I LAEGVKKMMDLFKELKRLKTTDRSL IWNS Chi3 & chi _.ps
26 abs. mean dev Page DLTESLELQNLMLNATQT I VAAENRKESRGAHARDDFPKREDEYDYSKP I EGQTKRPFEKHWRKHTLTKQDPRTGH I TLDYRPV I DKTLDPAEVDWI PP I Chi3 & chi _.ps
27 abs. mean dev F Page 19 I RSY KR I KTFE I YRFNPEEPGAKPKLQKFDVDLDKCGTMVLDAL I K I KNEVDPTLTFRRSCREG I CGSCAMN I AGENTLAC I CN I DQNTS Chi3 & chi _.ps
28 abs. mean dev Page KTTK I YPLPHMFV I KDLVPDMNLFYAQYAS I QPWLQKKTK I NLGEKQQYQS I KEQEKLDGLYEC I LCACCSASCPSYWWNADKYLGPAVLMQAYRWI I DS Chi3 & chi _.ps
29 abs. mean dev G Page 1 RDDSAAERLARMQDGFSAFKCHT IMNCTKTCPKHLNPARA I GE I KMLLTKMKTKPAPLPTPANF EKTP I QVWGWDYLMRQRALKRP I APH Chi3 & chi _.ps
30 abs. mean dev Page LT I YKPQMTWMVSGLHRVTGCAMAGTLL I GGVGF SVLPLDFTTFVEF I RGLG I PWV I LDTFKF I I AF P I AFHTLNG I RF I GFDMAKGTD I P S I YRGAYLV Chi3 & chi _.ps
31 abs. mean dev H Page 3 LGLAAL I SLAVVVYPRWERHKKATLPT TSAAVTGAAPPQFDP I AAEKGFKPLHSHGTLFK I ERYFAAAMVPL I PAAYF I HGREMDLCLAL Chi3 & chi _.ps
32 abs. mean dev Page ALTLHVHWGVWGVVNDYGRPFVLGDTLAAAVRVGAY I FTACLLAGLLYFNEHDVGLTRAFEMVWEL Chi3 & chi Ave _.ps
33 C-N (except Pro) Main-chain bond lengths C-N (Pro) C-O Page CA-C (except Gly) CA-C (Gly) CA-CB (Ala) CA-CB (Ile,Thr,Val) CA-CB (the rest) N-CA (except Gly,Pro) N-CA (Gly) N-CA (Pro) Black bars >. st. devs. from mean. Solid and dashed lines represent the mean and standard deviation values as per Engh & Huber small-molecule data. _7.ps
34 CA-C-N (except Gly,Pro) Main-chain bond angles CA-C-N (Gly) CA-C-N (Pro) Page O-C-N (except Pro) O-C-N (Pro) C-N-CA (except Gly,Pro) C-N-CA (Gly) C-N-CA (Pro) CA-C-O (except Gly) CA-C-O (Gly) CB-CA-C (Ala) CB-CA-C (Ile,Thr,Val) Black bars >. st. devs. from mean. Solid and dashed lines represent the mean and standard deviation values as per Engh & Huber small-molecule data. _.ps
35 CB-CA-C (the rest) Main-chain bond angles N-CA-C (except Gly,Pro) N-CA-C (Gly) Page N-CA-C (Pro) N-CA-CB (Ala) N-CA-CB (Ile,Thr,Val) N-CA-CB (Pro) N-CA-CB (the rest) Black bars >. st. devs. from mean. Solid and dashed lines represent the mean and standard deviation values as per Engh & Huber small-molecule data. _.ps
36 RMS distances from planarity ARG ASN ASP Page GLN GLU HIS PHE TRP TYR Histograms showing RMS distances of planar atoms from best-fit plane. Black bars indicate large deviations from planarity: RMS dist >.3 for rings, and >. otherwise. _9.ps
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