Calcium in PDB 8sov: Proteinase K Multiconformer Model at 353K

All present enzymatic activity of Proteinase K Multiconformer Model at 353K:
3.4.21.64;

The structure of Proteinase K Multiconformer Model at 353K, PDB code: 8sov was solved by S.Du, S.Wankowicz, F.Yabukarski, T.Doukov, D.Herschlag, J.S.Fraser, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	32.47 / 1.29
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	68.361, 68.361, 104.043, 90, 90, 90
R / Rfree (%)	13.1 / 16.5

The binding sites of Calcium atom in the Proteinase K Multiconformer Model at 353K (pdb code 8sov). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 6 binding sites of Calcium where determined in the Proteinase K Multiconformer Model at 353K, PDB code: 8sov:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6;

Calcium binding site 1 out of 6 in the Proteinase K Multiconformer Model at 353K


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Proteinase K Multiconformer Model at 353K within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:18.9 occ:0.21 CA A:CA302 0.0 18.9 0.2 O A:HOH468 0.4 23.0 0.2 O A:HOH468 0.4 25.5 0.1 CA A:CA302 1.9 34.4 0.3 OD2 A:ASP200 2.1 13.2 0.1 O A:HOH468 2.1 22.3 0.0 CA A:CA302 2.1 16.7 0.1 CA A:CA302 2.2 40.4 0.0 OD2 A:ASP200 2.2 9.1 0.0 OD2 A:ASP200 2.2 12.1 0.2 O A:HOH534 2.2 33.9 0.2 OD2 A:ASP200 2.3 10.8 0.2 O A:HOH468 2.3 14.7 0.2 O A:HOH534 2.4 17.1 0.1 O A:HOH534 2.4 36.5 0.3 O A:VAL177 2.4 10.3 0.2 O A:HOH468 2.4 35.6 0.3 O A:VAL177 2.4 9.5 0.0 OD2 A:ASP200 2.4 12.0 0.3 O A:HOH534 2.4 27.4 0.0 O A:VAL177 2.4 10.8 0.1 O A:VAL177 2.5 11.1 0.2 O A:PRO175 2.5 12.4 0.2 OD2 A:ASP200 2.5 11.8 0.2 CA A:CA302 2.5 21.1 0.2 OD1 A:ASP200 2.5 12.4 0.2 O A:HOH534 2.5 39.8 0.2 O A:PRO175 2.5 16.1 0.4 CA A:CA302 2.5 49.3 0.2 O A:VAL177 2.5 9.0 0.2 O A:VAL177 2.5 12.7 0.3 O A:HOH534 2.6 35.2 0.2 OD1 A:ASP200 2.7 11.9 0.3 OD1 A:ASP200 2.7 9.1 0.0 CG A:ASP200 2.7 9.2 0.0 O A:HOH468 2.7 26.9 0.2 OD1 A:ASP200 2.8 10.6 0.2 CG A:ASP200 2.8 12.8 0.1 CG A:ASP200 2.8 11.5 0.2 CG A:ASP200 2.8 10.1 0.2 O A:PRO175 2.8 10.3 0.0 CG A:ASP200 2.9 11.4 0.2 OD1 A:ASP200 2.9 13.1 0.1 OD1 A:ASP200 2.9 11.7 0.2 CG A:ASP200 2.9 11.1 0.3 O A:PRO175 3.1 12.5 0.3 HA A:CYS178 3.5 10.8 0.2 C A:PRO175 3.5 11.9 0.2 C A:PRO175 3.6 15.6 0.4 C A:VAL177 3.6 9.5 0.0 HA A:PRO175 3.6 14.2 0.2 C A:VAL177 3.6 9.8 0.2 C A:VAL177 3.6 10.8 0.1 HA A:CYS178 3.6 9.1 0.4 HA A:CYS178 3.6 11.5 0.0 C A:VAL177 3.7 10.9 0.2 HA A:PRO175 3.7 19.4 0.4 HA A:CYS178 3.7 11.6 0.3 C A:VAL177 3.7 12.3 0.3 C A:VAL177 3.7 8.9 0.2 C A:PRO175 3.7 10.3 0.0 HG A:CYS249 3.7 16.9 0.3 H A:THR179 3.8 11.3 0.2 H A:THR179 3.8 11.2 0.0 HA A:PRO175 3.8 12.7 0.0 C A:PRO175 3.9 12.6 0.3 H A:THR179 4.0 10.2 0.3 HA A:PRO175 4.0 13.8 0.3 H A:THR179 4.0 9.9 0.4 CA A:PRO175 4.1 11.9 0.2 H A:VAL177 4.2 15.5 0.2 O A:VAL198 4.2 12.8 0.2 CB A:ASP200 4.2 9.7 0.0 CA A:PRO175 4.2 16.1 0.4 CB A:ASP200 4.2 9.9 0.2 H A:VAL177 4.2 15.2 0.2 CB A:ASP200 4.2 12.2 0.1 O A:VAL198 4.2 13.4 0.1 N A:VAL177 4.3 9.5 0.0 O A:VAL198 4.3 12.9 0.0 O A:VAL198 4.3 13.3 0.3 CB A:ASP200 4.3 11.3 0.2 N A:VAL177 4.3 12.7 0.2 N A:VAL177 4.3 11.7 0.3 O A:GLU174 4.3 11.0 0.0 CA A:CYS178 4.3 9.0 0.2 N A:VAL177 4.3 12.9 0.2 CB A:ASP200 4.3 11.3 0.2 N A:VAL177 4.3 12.1 0.1 CA A:PRO175 4.3 10.6 0.0 O A:VAL198 4.3 13.5 0.2 CB A:ASP200 4.3 10.3 0.3 O A:GLU174 4.4 10.4 0.3 HB3 A:ASP200 4.4 11.7 0.0 N A:CYS178 4.4 9.9 0.2 N A:VAL177 4.4 8.9 0.2 CA A:CYS178 4.4 7.6 0.4 HB3 A:ASP200 4.4 11.9 0.2 C A:SER176 4.4 12.7 0.2 HG22 A:VAL177 4.4 11.8 0.2 N A:CYS178 4.5 8.4 0.4 HB2 A:ASP200 4.5 14.7 0.1 C A:SER176 4.5 9.3 0.0 CA A:CYS178 4.5 9.6 0.0 H A:VAL177 4.5 14.5 0.1 CA A:PRO175 4.5 11.5 0.3 CA A:CYS178 4.5 9.7 0.3 O A:GLU174 4.5 14.8 0.4 O A:GLU174 4.5 11.4 0.2 HB2 A:ASP200 4.5 11.7 0.0 N A:CYS178 4.5 9.4 0.3 HB2 A:ASP200 4.5 11.9 0.2 H A:VAL177 4.5 10.7 0.2 HB3 A:ASP200 4.5 13.6 0.2 OG1 A:THR179 4.5 8.8 0.4 N A:CYS178 4.5 9.3 0.0 O A:HOH546 4.6 43.6 1.0 HB2 A:ASP200 4.6 13.6 0.2 N A:THR179 4.6 9.4 0.2 CA A:VAL177 4.6 9.5 0.0 N A:SER176 4.6 14.7 0.4 N A:SER176 4.6 11.7 0.2 HG1 A:THR179 4.6 10.6 0.4 N A:THR179 4.6 8.3 0.4 C A:SER176 4.6 14.3 0.4 HA A:SER176 4.6 18.1 0.4 N A:THR179 4.6 9.3 0.0 CA A:VAL177 4.6 11.1 0.2 CA A:VAL177 4.6 12.1 0.3 HB3 A:ASP200 4.6 14.7 0.1 CA A:VAL177 4.6 11.5 0.1 HB2 A:ASP200 4.6 13.6 0.2 HB A:THR179 4.6 8.7 0.4 O A:VAL198 4.7 11.7 0.2 N A:SER176 4.7 10.0 0.0 CA A:VAL177 4.7 12.1 0.2 HB2 A:ASP200 4.7 12.3 0.3 HA A:SER176 4.7 16.8 0.3 O A:SER176 4.7 9.4 0.0 O A:SER176 4.7 13.5 0.2 N A:SER176 4.7 12.8 0.3 N A:THR179 4.7 8.5 0.3 O A:HOH542 4.7 53.8 1.0 C A:SER176 4.7 14.0 0.3 CA A:VAL177 4.7 9.1 0.2 HB3 A:ASP200 4.7 13.6 0.2 SG A:CYS249 4.7 10.2 0.4 HG13 A:VAL198 4.7 20.4 0.1 HG22 A:VAL198 4.7 19.1 0.3 HB3 A:ASP200 4.7 12.3 0.3 HA A:SER176 4.8 14.9 0.2 HG23 A:VAL198 4.8 19.1 0.3 O A:HOH403 4.8 46.4 1.0 SG A:CYS249 4.8 14.1 0.3 HB3 A:PRO175 4.8 14.7 0.2 HG22 A:VAL198 4.8 20.3 0.2 HA A:SER176 4.8 11.6 0.0 CA A:SER176 4.8 15.1 0.4 HG22 A:VAL198 4.9 17.8 0.0 CA A:SER176 4.9 12.4 0.2 O A:HOH510 4.9 33.5 0.5 CA A:SER176 4.9 9.7 0.0 CA A:SER176 4.9 14.0 0.3 C A:CYS178 5.0 8.2 0.4 SG A:CYS249 5.0 12.1 0.3

Calcium binding site 2 out of 6 in the Proteinase K Multiconformer Model at 353K


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Proteinase K Multiconformer Model at 353K within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:16.7 occ:0.11 CA A:CA302 0.0 16.7 0.1 O A:HOH534 0.4 27.4 0.0 O A:HOH468 0.4 35.6 0.3 CA A:CA302 0.4 21.1 0.2 O A:HOH534 0.7 35.2 0.2 O A:HOH468 0.7 26.9 0.2 CA A:CA302 2.1 18.9 0.2 O A:HOH468 2.4 23.0 0.2 O A:HOH468 2.4 25.5 0.1 O A:HOH534 2.4 17.1 0.1 CA A:CA302 2.5 40.4 0.0 O A:VAL177 2.5 10.8 0.1 OD2 A:ASP200 2.5 9.1 0.0 OD2 A:ASP200 2.5 11.8 0.2 OD2 A:ASP200 2.6 12.0 0.3 HG1 A:THR179 2.6 10.6 0.4 OD2 A:ASP200 2.6 10.8 0.2 O A:VAL177 2.6 11.1 0.2 OD2 A:ASP200 2.6 12.1 0.2 OD2 A:ASP200 2.6 13.2 0.1 O A:VAL177 2.7 9.0 0.2 OG1 A:THR179 2.7 8.8 0.4 O A:HOH534 2.7 33.9 0.2 O A:HOH534 2.8 36.5 0.3 O A:HOH534 2.8 39.8 0.2 O A:VAL177 2.8 10.3 0.2 CA A:CA302 2.9 49.3 0.2 H A:THR179 3.0 11.2 0.0 HG22 A:VAL198 3.0 19.1 0.3 H A:THR179 3.0 11.3 0.2 O A:VAL177 3.1 9.5 0.0 O A:VAL198 3.1 13.3 0.3 O A:VAL198 3.1 12.9 0.0 O A:VAL198 3.1 13.5 0.2 O A:VAL198 3.1 13.4 0.1 HA A:PRO175 3.1 14.2 0.2 O A:GLU174 3.1 11.0 0.0 HG22 A:VAL198 3.1 17.8 0.0 OG1 A:THR179 3.1 9.4 0.0 HG1 A:THR179 3.1 10.1 0.3 OG1 A:THR179 3.2 8.4 0.3 HG1 A:THR179 3.2 11.2 0.0 O A:VAL198 3.2 12.8 0.2 HA A:PRO175 3.2 19.4 0.4 O A:VAL177 3.2 12.7 0.3 HG22 A:VAL198 3.2 20.3 0.2 H A:THR179 3.2 10.2 0.3 HG13 A:VAL198 3.2 20.4 0.1 O A:GLU174 3.2 10.4 0.3 O A:VAL198 3.2 11.7 0.2 O A:GLU174 3.2 11.4 0.2 HB A:THR179 3.3 8.7 0.4 O A:PRO175 3.3 12.4 0.2 O A:GLU174 3.3 14.8 0.4 CG A:ASP200 3.3 9.2 0.0 HG22 A:VAL177 3.3 11.8 0.2 O A:PRO175 3.4 16.1 0.4 OG1 A:THR179 3.4 8.9 0.2 CG A:ASP200 3.4 10.1 0.2 HG1 A:THR179 3.4 10.7 0.2 CG A:ASP200 3.4 11.5 0.2 OD1 A:ASP200 3.5 9.1 0.0 HB A:THR179 3.5 10.3 0.3 HB A:THR179 3.5 11.0 0.2 HA A:PRO175 3.5 12.7 0.0 H A:THR179 3.5 9.9 0.4 OD1 A:ASP200 3.5 10.6 0.2 CB A:THR179 3.5 7.3 0.4 HG12 A:VAL198 3.5 20.4 0.1 HG23 A:VAL198 3.6 19.1 0.3 OD1 A:ASP200 3.6 12.4 0.2 HB A:THR179 3.6 11.2 0.0 CG A:ASP200 3.6 12.8 0.1 HA A:PRO175 3.6 13.8 0.3 CG A:ASP200 3.6 11.1 0.3 C A:VAL177 3.6 10.8 0.1 CG A:ASP200 3.7 11.4 0.2 C A:VAL177 3.7 10.9 0.2 CG2 A:VAL198 3.7 15.9 0.3 N A:THR179 3.7 9.3 0.0 N A:THR179 3.7 9.4 0.2 O A:PRO175 3.7 10.3 0.0 C A:PRO175 3.8 11.9 0.2 C A:VAL177 3.8 8.9 0.2 C A:VAL177 3.8 9.5 0.0 C A:VAL177 3.8 9.8 0.2 CB A:THR179 3.8 8.6 0.3 CG1 A:VAL198 3.8 17.0 0.1 CA A:PRO175 3.8 11.9 0.2 HG23 A:VAL177 3.8 15.7 0.2 HA A:CYS178 3.8 10.8 0.2 N A:THR179 3.8 8.5 0.3 C A:PRO175 3.9 15.6 0.4 C A:VAL177 3.9 12.3 0.3 CB A:THR179 3.9 9.4 0.0 N A:THR179 3.9 8.3 0.4 CA A:CA302 3.9 34.4 0.3 CA A:PRO175 3.9 16.1 0.4 CB A:THR179 3.9 9.2 0.2 HG23 A:VAL198 4.0 17.8 0.0 CG2 A:VAL198 4.0 14.8 0.0 HA A:CYS178 4.0 11.5 0.0 HA A:CYS178 4.0 11.6 0.3 O A:HOH468 4.0 22.3 0.0 O A:PRO175 4.0 12.5 0.3 H A:VAL177 4.0 15.5 0.2 HG22 A:VAL177 4.0 14.3 0.1 OD1 A:ASP200 4.0 13.1 0.1 OD1 A:ASP200 4.0 11.9 0.3 HG23 A:VAL177 4.0 11.8 0.2 HA A:CYS178 4.0 9.1 0.4 H A:VAL177 4.0 15.2 0.2 CG2 A:VAL198 4.1 16.9 0.2 HG23 A:VAL177 4.1 14.3 0.1 OD1 A:ASP200 4.1 11.7 0.2 C A:PRO175 4.1 10.3 0.0 HB A:VAL198 4.1 16.5 0.2 HB A:VAL198 4.1 15.9 0.2 HG23 A:VAL177 4.1 11.3 0.0 CG2 A:VAL177 4.1 9.8 0.2 HG23 A:VAL198 4.1 20.3 0.2 O A:ALA172 4.2 12.1 0.3 CA A:PRO175 4.2 10.6 0.0 C A:GLU174 4.2 11.0 0.0 HG21 A:VAL198 4.2 19.1 0.3 HG22 A:VAL177 4.2 15.7 0.2 C A:GLU174 4.2 11.9 0.2 H A:VAL177 4.2 14.5 0.1 C A:PRO175 4.2 12.6 0.3 HG23 A:VAL177 4.2 12.1 0.2 O A:HOH468 4.2 14.7 0.2 C A:VAL198 4.3 12.6 0.3 HG22 A:VAL177 4.3 12.1 0.2 C A:VAL198 4.3 13.0 0.2 C A:VAL198 4.3 13.2 0.1 C A:VAL198 4.3 12.9 0.0 C A:GLU174 4.3 15.2 0.4 C A:VAL198 4.3 12.4 0.2 C A:VAL198 4.3 11.9 0.2 CA A:PRO175 4.3 11.5 0.3 HG11 A:VAL198 4.3 20.4 0.1 C A:GLU174 4.3 11.4 0.3 H A:VAL177 4.3 10.7 0.2 CA A:THR179 4.3 7.5 0.4 HG23 A:VAL177 4.4 16.0 0.3 O A:ALA172 4.4 11.4 0.4 O A:ALA172 4.4 11.8 0.0 N A:VAL177 4.4 12.1 0.1 N A:VAL177 4.4 12.9 0.2 N A:CYS178 4.4 9.9 0.2 N A:VAL177 4.4 11.7 0.3 O A:ALA172 4.4 14.2 0.2 CA A:CYS178 4.4 9.0 0.2 N A:VAL177 4.4 12.7 0.2 HG22 A:VAL177 4.4 11.3 0.0 CA A:THR179 4.5 9.4 0.0 N A:CYS178 4.5 9.4 0.3 HG21 A:VAL198 4.5 17.8 0.0 CA A:THR179 4.5 9.3 0.2 CG2 A:VAL177 4.5 13.1 0.2 N A:VAL177 4.5 9.5 0.0 CA A:THR179 4.5 8.2 0.3 CG2 A:VAL177 4.5 11.9 0.1 C A:CYS178 4.5 8.2 0.4 N A:PRO175 4.5 11.8 0.2 CA A:CYS178 4.5 9.7 0.3 CA A:CYS178 4.5 9.6 0.0 N A:VAL177 4.5 8.9 0.2 HA A:VAL198 4.5 17.6 0.2 N A:CYS178 4.6 8.4 0.4 CA A:CYS178 4.6 7.6 0.4 N A:CYS178 4.6 9.3 0.0 C A:CYS178 4.6 9.6 0.2 HG21 A:VAL198 4.6 20.3 0.2 HG21 A:THR179 4.6 9.8 0.4 C A:CYS178 4.6 9.4 0.0 N A:PRO175 4.6 16.2 0.4 HA A:VAL198 4.6 16.8 0.0 HG22 A:VAL177 4.6 16.0 0.3 HA A:VAL198 4.6 17.8 0.1 CA A:VAL177 4.6 11.5 0.1 CA A:VAL177 4.6 12.1 0.2 HA A:VAL198 4.6 15.9 0.2 C A:CYS178 4.6 9.4 0.3 HA A:VAL198 4.6 16.8 0.3 CA A:VAL177 4.7 11.1 0.2 HA A:VAL198 4.7 16.1 0.2 N A:PRO175 4.7 10.8 0.0 CG2 A:THR179 4.7 8.1 0.4 CG2 A:VAL177 4.7 10.1 0.2 CG2 A:VAL177 4.7 9.5 0.0 CA A:VAL177 4.7 9.5 0.0 CB A:ASP200 4.7 9.7 0.0 HG21 A:VAL177 4.8 11.8 0.2 CA A:VAL177 4.8 9.1 0.2 CA A:VAL177 4.8 12.1 0.3 HB2 A:ASP200 4.8 14.7 0.1 N A:SER176 4.8 11.7 0.2 CB A:ASP200 4.8 9.9 0.2 CB A:ASP200 4.8 11.3 0.2 HB2 A:ASP200 4.8 11.7 0.0 CB A:ASP200 4.8 12.2 0.1 N A:PRO175 4.8 11.4 0.3 CB A:VAL198 4.9 15.0 0.3 N A:SER176 4.9 14.7 0.4 HA A:THR179 4.9 8.9 0.4 HB2 A:ASP200 4.9 13.6 0.2 HG13 A:VAL198 4.9 17.4 0.3 CA A:VAL198 4.9 14.0 0.3 CA A:VAL198 4.9 13.2 0.2 HG13 A:VAL198 4.9 20.0 0.2 CA A:VAL198 4.9 14.7 0.2 H A:ASP200 4.9 11.9 0.3 CA A:VAL198 4.9 14.8 0.1 CA A:VAL198 4.9 14.0 0.0 CA A:VAL198 4.9 13.4 0.2 CB A:ASP200 4.9 11.3 0.2 CB A:ASP200 4.9 10.3 0.3 CB A:VAL198 4.9 13.7 0.2 N A:SER176 4.9 10.0 0.0 CG2 A:VAL177 4.9 13.3 0.3 CB A:VAL198 4.9 13.2 0.2 HB2 A:ASP200 4.9 12.3 0.3 HB2 A:ASP200 5.0 13.6 0.2 HG13 A:VAL198 5.0 17.8 0.0 HB2 A:ASP200 5.0 11.9 0.2 H A:ASP200 5.0 12.3 0.1 HA A:LEU199 5.0 13.3 1.0 N A:SER176 5.0 12.8 0.3 CB A:VAL198 5.0 14.6 0.0 CB A:VAL198 5.0 16.4 0.1 O A:HOH542 5.0 53.8 1.0

Calcium binding site 3 out of 6 in the Proteinase K Multiconformer Model at 353K


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Proteinase K Multiconformer Model at 353K within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:34.4 occ:0.29 CA A:CA302 0.0 34.4 0.3 O A:HOH468 0.6 22.3 0.0 O A:HOH468 0.6 14.7 0.2 O A:HOH468 1.5 25.5 0.1 O A:HOH468 1.6 23.0 0.2 CA A:CA302 1.9 18.9 0.2 O A:VAL177 2.6 9.5 0.0 O A:VAL177 2.7 12.7 0.3 O A:PRO175 2.8 16.1 0.4 O A:PRO175 2.8 12.4 0.2 O A:VAL177 2.8 10.3 0.2 OD1 A:ASP200 2.9 11.9 0.3 O A:PRO175 2.9 10.3 0.0 O A:HOH546 2.9 43.6 1.0 O A:PRO175 3.1 12.5 0.3 O A:VAL177 3.1 11.1 0.2 OD2 A:ASP200 3.1 13.2 0.1 O A:VAL177 3.2 10.8 0.1 OD1 A:ASP200 3.2 12.4 0.2 O A:VAL177 3.2 9.0 0.2 HG A:CYS249 3.2 16.9 0.3 OD1 A:ASP200 3.3 11.7 0.2 OD2 A:ASP200 3.3 12.1 0.2 OD2 A:ASP200 3.3 9.1 0.0 OD1 A:ASP200 3.4 13.1 0.1 OD2 A:ASP200 3.5 10.8 0.2 O A:HOH403 3.5 46.4 1.0 CG A:ASP200 3.5 12.8 0.1 O A:HOH534 3.6 33.9 0.2 CG A:ASP200 3.6 11.1 0.3 CG A:ASP200 3.6 11.4 0.2 CA A:CA302 3.6 40.4 0.0 OD2 A:ASP200 3.6 12.0 0.3 CG A:ASP200 3.7 11.5 0.2 CG A:ASP200 3.7 9.2 0.0 OD1 A:ASP200 3.7 9.1 0.0 O A:HOH534 3.7 36.5 0.3 OD2 A:ASP200 3.7 11.8 0.2 CG A:ASP200 3.7 10.1 0.2 OD1 A:ASP200 3.7 10.6 0.2 O A:SER176 3.8 9.4 0.0 C A:VAL177 3.8 9.5 0.0 O A:HOH534 3.8 39.8 0.2 CA A:CA302 3.8 49.3 0.2 HA A:CYS178 3.8 10.8 0.2 C A:VAL177 3.9 9.8 0.2 O A:HOH534 3.9 17.1 0.1 O A:SER176 3.9 13.5 0.2 CA A:CA302 3.9 16.7 0.1 HA A:SER176 3.9 18.1 0.4 C A:VAL177 3.9 12.3 0.3 HA A:CYS178 3.9 9.1 0.4 HA A:SER176 4.0 16.8 0.3 C A:VAL177 4.0 10.8 0.1 C A:PRO175 4.0 15.6 0.4 SG A:CYS249 4.0 10.2 0.4 C A:PRO175 4.0 11.9 0.2 HA A:CYS178 4.0 11.5 0.0 C A:SER176 4.0 9.3 0.0 C A:VAL177 4.1 10.9 0.2 C A:VAL177 4.1 8.9 0.2 C A:SER176 4.1 12.7 0.2 C A:PRO175 4.1 10.3 0.0 HA A:CYS178 4.1 11.6 0.3 O A:HOH468 4.1 35.6 0.3 SG A:CYS249 4.1 14.1 0.3 HA A:SER176 4.2 11.6 0.0 C A:SER176 4.2 14.3 0.4 C A:PRO175 4.2 12.6 0.3 O A:HOH534 4.2 27.4 0.0 HA A:SER176 4.2 14.9 0.2 HB3 A:CYS249 4.2 15.1 0.3 HB3 A:CYS249 4.3 12.3 0.4 HB3 A:CYS249 4.3 17.4 0.3 CA A:CA302 4.3 21.1 0.2 N A:VAL177 4.3 9.5 0.0 O A:HOH534 4.3 35.2 0.2 C A:SER176 4.3 14.0 0.3 N A:VAL177 4.4 12.7 0.2 O A:SER176 4.4 15.3 0.4 N A:VAL177 4.4 11.7 0.3 N A:VAL177 4.4 12.9 0.2 SG A:CYS249 4.4 12.1 0.3 CA A:SER176 4.4 15.1 0.4 N A:VAL177 4.5 8.9 0.2 N A:VAL177 4.5 12.1 0.1 CA A:SER176 4.5 14.0 0.3 CA A:SER176 4.5 9.7 0.0 O A:HOH468 4.5 26.9 0.2 CA A:SER176 4.6 12.4 0.2 HB3 A:ASP200 4.6 11.9 0.2 CA A:VAL177 4.6 9.5 0.0 H A:VAL177 4.6 15.5 0.2 HB3 A:ASP200 4.6 11.7 0.0 H A:VAL177 4.6 15.2 0.2 CA A:CYS178 4.6 9.0 0.2 O A:SER176 4.6 15.2 0.3 CA A:VAL177 4.7 12.1 0.3 N A:CYS178 4.7 8.4 0.4 N A:CYS178 4.7 9.9 0.2 N A:SER176 4.7 14.7 0.4 CA A:CYS178 4.7 7.6 0.4 HB3 A:ASP200 4.7 13.6 0.2 CA A:VAL177 4.7 11.1 0.2 CB A:CYS249 4.7 10.3 0.4 HA A:VAL177 4.7 11.3 0.0 CB A:ASP200 4.8 9.9 0.2 HA A:VAL177 4.8 14.5 0.3 CB A:CYS249 4.8 14.5 0.3 N A:SER176 4.8 10.0 0.0 CB A:ASP200 4.8 9.7 0.0 N A:SER176 4.8 11.7 0.2 N A:SER176 4.8 12.8 0.3 CB A:ASP200 4.8 12.2 0.1 N A:CYS178 4.8 9.3 0.0 CB A:CYS249 4.8 12.6 0.3 CA A:VAL177 4.8 11.5 0.1 HB3 A:ASP200 4.8 14.7 0.1 HA A:PRO175 4.8 14.2 0.2 CA A:VAL177 4.8 9.1 0.2 CA A:CYS178 4.8 9.6 0.0 HA A:PRO175 4.8 19.4 0.4 CA A:VAL177 4.8 12.1 0.2 CB A:ASP200 4.8 11.3 0.2 N A:CYS178 4.9 9.4 0.3 CB A:ASP200 4.9 11.3 0.2 HA A:PRO175 4.9 12.7 0.0 CA A:CYS178 4.9 9.7 0.3 H A:VAL177 4.9 10.7 0.2 CB A:ASP200 4.9 10.3 0.3 HB3 A:ASP200 4.9 13.6 0.2 H A:VAL177 4.9 14.5 0.1 HB3 A:ASP200 4.9 12.3 0.3 HA A:PRO175 5.0 13.8 0.3 HB2 A:CYS178 5.0 11.0 0.2

Calcium binding site 4 out of 6 in the Proteinase K Multiconformer Model at 353K


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Proteinase K Multiconformer Model at 353K within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:21.1 occ:0.20 CA A:CA302 0.0 21.1 0.2 O A:HOH468 0.3 26.9 0.2 O A:HOH534 0.3 27.4 0.0 O A:HOH468 0.3 35.6 0.3 O A:HOH534 0.4 35.2 0.2 CA A:CA302 0.4 16.7 0.1 HG1 A:THR179 2.3 10.6 0.4 CA A:CA302 2.5 18.9 0.2 OG1 A:THR179 2.5 8.8 0.4 O A:HOH534 2.6 17.1 0.1 HG22 A:VAL198 2.6 19.1 0.3 CA A:CA302 2.7 40.4 0.0 O A:HOH468 2.7 23.0 0.2 O A:VAL177 2.7 10.8 0.1 O A:HOH468 2.8 25.5 0.1 HG22 A:VAL198 2.8 17.8 0.0 HG1 A:THR179 2.8 10.1 0.3 O A:GLU174 2.8 11.0 0.0 HG22 A:VAL198 2.9 20.3 0.2 O A:VAL177 2.9 11.1 0.2 HG1 A:THR179 2.9 11.2 0.0 O A:VAL177 2.9 9.0 0.2 HG13 A:VAL198 2.9 20.4 0.1 OD2 A:ASP200 2.9 11.8 0.2 OG1 A:THR179 2.9 9.4 0.0 O A:HOH534 2.9 33.9 0.2 OD2 A:ASP200 2.9 12.0 0.3 O A:GLU174 2.9 10.4 0.3 O A:GLU174 2.9 11.4 0.2 OD2 A:ASP200 2.9 9.1 0.0 OG1 A:THR179 2.9 8.4 0.3 HA A:PRO175 3.0 14.2 0.2 O A:HOH534 3.0 36.5 0.3 O A:HOH534 3.0 39.8 0.2 OD2 A:ASP200 3.0 10.8 0.2 OD2 A:ASP200 3.0 12.1 0.2 HA A:PRO175 3.0 19.4 0.4 O A:VAL198 3.0 13.5 0.2 O A:GLU174 3.0 14.8 0.4 CA A:CA302 3.0 49.3 0.2 O A:VAL198 3.0 13.3 0.3 OD2 A:ASP200 3.1 13.2 0.1 O A:VAL198 3.1 12.9 0.0 O A:VAL198 3.1 13.4 0.1 O A:VAL198 3.1 11.7 0.2 HG1 A:THR179 3.1 10.7 0.2 O A:VAL177 3.1 10.3 0.2 H A:THR179 3.1 11.2 0.0 OG1 A:THR179 3.2 8.9 0.2 O A:VAL198 3.2 12.8 0.2 H A:THR179 3.2 11.3 0.2 HG12 A:VAL198 3.2 20.4 0.1 HG22 A:VAL177 3.2 11.8 0.2 HB A:THR179 3.3 8.7 0.4 HG23 A:VAL198 3.3 19.1 0.3 O A:VAL177 3.4 9.5 0.0 H A:THR179 3.4 10.2 0.3 HA A:PRO175 3.4 12.7 0.0 CG2 A:VAL198 3.4 15.9 0.3 HB A:THR179 3.4 10.3 0.3 O A:PRO175 3.4 12.4 0.2 HB A:THR179 3.4 11.0 0.2 CB A:THR179 3.5 7.3 0.4 O A:VAL177 3.5 12.7 0.3 CG1 A:VAL198 3.5 17.0 0.1 HA A:PRO175 3.5 13.8 0.3 O A:PRO175 3.5 16.1 0.4 HB A:THR179 3.6 11.2 0.0 CG2 A:VAL198 3.6 14.8 0.0 HG23 A:VAL198 3.7 17.8 0.0 CA A:PRO175 3.7 11.9 0.2 CB A:THR179 3.7 8.6 0.3 HG23 A:VAL177 3.7 15.7 0.2 CG A:ASP200 3.7 9.2 0.0 H A:THR179 3.7 9.9 0.4 CG2 A:VAL198 3.7 16.9 0.2 O A:ALA172 3.8 12.1 0.3 C A:PRO175 3.8 11.9 0.2 CB A:THR179 3.8 9.4 0.0 CA A:PRO175 3.8 16.1 0.4 HB A:VAL198 3.8 16.5 0.2 CB A:THR179 3.8 9.2 0.2 CG A:ASP200 3.8 10.1 0.2 HB A:VAL198 3.8 15.9 0.2 HG22 A:VAL177 3.8 14.3 0.1 C A:VAL177 3.8 10.8 0.1 OD1 A:ASP200 3.8 9.1 0.0 CG A:ASP200 3.8 11.5 0.2 HG21 A:VAL198 3.8 19.1 0.3 C A:VAL177 3.8 10.9 0.2 N A:THR179 3.9 9.3 0.0 C A:PRO175 3.9 15.6 0.4 OD1 A:ASP200 3.9 10.6 0.2 N A:THR179 3.9 9.4 0.2 HG23 A:VAL198 3.9 20.3 0.2 O A:PRO175 3.9 10.3 0.0 C A:GLU174 3.9 11.0 0.0 C A:GLU174 3.9 11.9 0.2 HG11 A:VAL198 3.9 20.4 0.1 HG23 A:VAL177 4.0 14.3 0.1 C A:VAL177 4.0 8.9 0.2 C A:GLU174 4.0 15.2 0.4 H A:VAL177 4.0 15.5 0.2 HG23 A:VAL177 4.0 11.8 0.2 N A:THR179 4.0 8.5 0.3 C A:VAL177 4.0 9.5 0.0 C A:VAL177 4.0 9.8 0.2 OD1 A:ASP200 4.0 12.4 0.2 O A:ALA172 4.0 11.4 0.4 O A:ALA172 4.0 11.8 0.0 CG2 A:VAL177 4.0 9.8 0.2 HG22 A:VAL177 4.0 15.7 0.2 HG23 A:VAL177 4.0 11.3 0.0 O A:ALA172 4.0 14.2 0.2 CG A:ASP200 4.0 12.8 0.1 C A:GLU174 4.0 11.4 0.3 H A:VAL177 4.0 15.2 0.2 C A:VAL177 4.0 12.3 0.3 CG A:ASP200 4.0 11.1 0.3 N A:THR179 4.0 8.3 0.4 CA A:PRO175 4.1 10.6 0.0 CG A:ASP200 4.1 11.4 0.2 HG21 A:VAL198 4.1 17.8 0.0 C A:PRO175 4.1 10.3 0.0 HG22 A:VAL177 4.1 12.1 0.2 O A:PRO175 4.1 12.5 0.3 HG23 A:VAL177 4.1 12.1 0.2 HA A:CYS178 4.2 10.8 0.2 C A:VAL198 4.2 13.0 0.2 C A:VAL198 4.2 12.6 0.3 H A:VAL177 4.2 14.5 0.1 C A:VAL198 4.2 13.2 0.1 C A:VAL198 4.2 12.9 0.0 C A:VAL198 4.2 11.9 0.2 CA A:PRO175 4.2 11.5 0.3 HG21 A:VAL198 4.2 20.3 0.2 C A:VAL198 4.2 12.4 0.2 C A:PRO175 4.2 12.6 0.3 N A:PRO175 4.3 11.8 0.2 HA A:CYS178 4.3 11.5 0.0 HG23 A:VAL177 4.3 16.0 0.3 HA A:CYS178 4.3 11.6 0.3 CA A:CA302 4.3 34.4 0.3 HG22 A:VAL177 4.3 11.3 0.0 CG2 A:VAL177 4.3 13.1 0.2 H A:VAL177 4.3 10.7 0.2 CG2 A:VAL177 4.3 11.9 0.1 N A:PRO175 4.4 16.2 0.4 O A:HOH468 4.4 22.3 0.0 HG21 A:THR179 4.4 9.8 0.4 HA A:CYS178 4.4 9.1 0.4 CA A:THR179 4.4 7.5 0.4 OD1 A:ASP200 4.4 13.1 0.1 HA A:VAL198 4.4 17.6 0.2 N A:PRO175 4.5 10.8 0.0 HG22 A:VAL177 4.5 16.0 0.3 CA A:THR179 4.5 9.4 0.0 OD1 A:ASP200 4.5 11.9 0.3 OD1 A:ASP200 4.5 11.7 0.2 N A:VAL177 4.5 12.1 0.1 CA A:THR179 4.5 8.2 0.3 N A:VAL177 4.5 12.9 0.2 N A:VAL177 4.5 11.7 0.3 CA A:THR179 4.5 9.3 0.2 HA A:VAL198 4.5 16.8 0.0 HA A:VAL198 4.5 17.8 0.1 N A:VAL177 4.5 12.7 0.2 HA A:VAL198 4.5 15.9 0.2 CG2 A:THR179 4.5 8.1 0.4 HA A:VAL198 4.5 16.8 0.3 N A:VAL177 4.5 9.5 0.0 HA A:VAL198 4.6 16.1 0.2 HG21 A:VAL177 4.6 11.8 0.2 HG13 A:VAL198 4.6 17.4 0.3 HG13 A:VAL198 4.6 20.0 0.2 CB A:VAL198 4.6 15.0 0.3 CG2 A:VAL177 4.6 10.1 0.2 N A:VAL177 4.6 8.9 0.2 N A:PRO175 4.6 11.4 0.3 CG2 A:VAL177 4.6 9.5 0.0 O A:HOH468 4.6 14.7 0.2 N A:CYS178 4.6 9.9 0.2 N A:CYS178 4.6 9.4 0.3 CB A:VAL198 4.7 13.7 0.2 CB A:VAL198 4.7 13.2 0.2 HG13 A:VAL198 4.7 17.8 0.0 C A:CYS178 4.7 8.2 0.4 CA A:VAL177 4.7 11.5 0.1 CA A:VAL177 4.7 12.1 0.2 CA A:CYS178 4.7 9.0 0.2 CB A:VAL198 4.7 14.6 0.0 CB A:VAL198 4.7 16.4 0.1 CA A:VAL198 4.7 14.0 0.3 C A:CYS178 4.7 9.6 0.2 CA A:VAL198 4.7 13.2 0.2 CA A:VAL198 4.7 14.7 0.2 CA A:VAL177 4.7 11.1 0.2 CA A:VAL198 4.7 14.8 0.1 C A:CYS178 4.7 9.4 0.0 CA A:VAL198 4.8 14.0 0.0 CB A:VAL198 4.8 16.4 0.2 CA A:VAL198 4.8 13.4 0.2 N A:CYS178 4.8 9.3 0.0 N A:CYS178 4.8 8.4 0.4 N A:SER176 4.8 11.7 0.2 H A:GLU174 4.8 13.5 0.0 CA A:CYS178 4.8 9.7 0.3 C A:CYS178 4.8 9.4 0.3 CA A:CYS178 4.8 9.6 0.0 HG21 A:THR179 4.8 11.6 0.3 CA A:CYS178 4.8 7.6 0.4 CG2 A:VAL177 4.8 13.3 0.3 CA A:VAL177 4.8 9.5 0.0 CA A:VAL177 4.8 9.1 0.2 HA A:THR179 4.8 8.9 0.4 N A:SER176 4.9 14.7 0.4 CA A:VAL177 4.9 12.1 0.3 N A:GLU174 4.9 11.3 0.0 CG2 A:THR179 4.9 9.7 0.3 N A:SER176 4.9 10.0 0.0 N A:GLU174 5.0 12.1 0.3 C A:ALA172 5.0 11.6 0.3 H A:GLU174 5.0 15.8 0.4 N A:GLU174 5.0 13.1 0.4 HB3 A:PRO175 5.0 14.7 0.2 HA A:LEU199 5.0 13.3 1.0 N A:SER176 5.0 12.8 0.3 CB A:PRO175 5.0 12.2 0.2

Calcium binding site 5 out of 6 in the Proteinase K Multiconformer Model at 353K


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Proteinase K Multiconformer Model at 353K within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:49.3 occ:0.19 CA A:CA302 0.0 49.3 0.2 O A:HOH534 0.2 36.5 0.3 O A:HOH534 0.3 33.9 0.2 O A:HOH534 0.3 39.8 0.2 CA A:CA302 0.4 40.4 0.0 O A:HOH534 0.5 17.1 0.1 O A:HOH542 2.3 53.8 1.0 CA A:CA302 2.5 18.9 0.2 OD1 A:ASP200 2.6 10.6 0.2 OD1 A:ASP200 2.6 9.1 0.0 O A:HOH468 2.8 23.0 0.2 O A:HOH468 2.8 25.5 0.1 CA A:CA302 2.9 16.7 0.1 OD1 A:ASP200 2.9 12.4 0.2 O A:VAL198 2.9 12.8 0.2 OD1 A:ASP200 3.0 13.1 0.1 CA A:CA302 3.0 21.1 0.2 O A:VAL198 3.1 13.4 0.1 O A:VAL198 3.1 12.9 0.0 O A:HOH510 3.1 33.5 0.5 O A:VAL198 3.1 13.3 0.3 O A:HOH468 3.2 26.9 0.2 OD1 A:ASP200 3.2 11.7 0.2 HA A:PRO175 3.2 14.2 0.2 HG23 A:VAL198 3.2 19.1 0.3 O A:HOH534 3.2 27.4 0.0 O A:HOH468 3.2 35.6 0.3 HA A:VAL198 3.2 17.6 0.2 O A:VAL198 3.2 13.5 0.2 HA A:VAL198 3.3 15.9 0.2 HA A:VAL198 3.3 16.8 0.3 HA A:VAL198 3.3 16.8 0.0 HA A:VAL198 3.3 17.8 0.1 HA A:PRO175 3.3 19.4 0.4 HA A:VAL198 3.4 16.1 0.2 HG13 A:VAL198 3.4 20.4 0.1 HA A:PRO175 3.4 12.7 0.0 O A:HOH534 3.4 35.2 0.2 OD1 A:ASP200 3.5 11.9 0.3 OD2 A:ASP200 3.5 13.2 0.1 CG A:ASP200 3.5 10.1 0.2 OD2 A:ASP200 3.5 12.0 0.3 CG A:ASP200 3.5 9.2 0.0 OD2 A:ASP200 3.5 12.1 0.2 O A:PRO175 3.6 12.4 0.2 HA A:PRO175 3.6 13.8 0.3 CG A:ASP200 3.6 12.8 0.1 O A:PRO175 3.6 16.1 0.4 HG23 A:VAL198 3.6 20.3 0.2 O A:VAL198 3.6 11.7 0.2 CG A:ASP200 3.7 11.5 0.2 OD2 A:ASP200 3.7 9.1 0.0 CG A:ASP200 3.7 11.4 0.2 HG23 A:VAL198 3.7 17.8 0.0 OD2 A:ASP200 3.7 10.8 0.2 HG22 A:VAL198 3.7 20.3 0.2 HG22 A:VAL198 3.7 19.1 0.3 OD2 A:ASP200 3.7 11.8 0.2 C A:VAL198 3.8 12.4 0.2 O A:PRO175 3.8 10.3 0.0 CG A:ASP200 3.8 11.1 0.3 HG22 A:VAL198 3.8 17.8 0.0 HB3 A:PRO175 3.8 14.7 0.2 C A:VAL198 3.8 12.6 0.3 C A:VAL198 3.8 13.2 0.1 C A:VAL198 3.8 12.9 0.0 CA A:CA302 3.8 34.4 0.3 C A:VAL198 3.9 13.0 0.2 CG2 A:VAL198 3.9 15.9 0.3 O A:PRO175 3.9 12.5 0.3 CA A:PRO175 4.0 11.9 0.2 C A:VAL198 4.0 11.9 0.2 CA A:VAL198 4.0 14.0 0.3 CA A:VAL198 4.0 13.2 0.2 CA A:VAL198 4.0 14.7 0.2 CA A:VAL198 4.0 14.8 0.1 CA A:VAL198 4.0 14.0 0.0 CA A:VAL198 4.0 13.4 0.2 CG2 A:VAL198 4.1 16.9 0.2 CA A:PRO175 4.1 16.1 0.4 CG2 A:VAL198 4.2 14.8 0.0 HB A:VAL198 4.2 16.5 0.2 C A:PRO175 4.2 11.9 0.2 O A:HOH468 4.3 22.3 0.0 O A:HOH510 4.3 39.0 0.5 HB3 A:PRO175 4.3 21.1 0.4 CA A:PRO175 4.3 10.6 0.0 CG1 A:VAL198 4.3 17.0 0.1 C A:PRO175 4.3 15.6 0.4 HB A:VAL198 4.4 15.9 0.2 CB A:PRO175 4.4 12.2 0.2 CA A:PRO175 4.4 11.5 0.3 O A:HOH468 4.5 14.7 0.2 O A:SER197 4.5 17.2 1.0 C A:PRO175 4.5 10.3 0.0 HG12 A:VAL198 4.5 17.2 0.2 HB3 A:PRO175 4.5 12.8 0.0 HG12 A:VAL198 4.5 20.4 0.1 C A:PRO175 4.6 12.6 0.3 CB A:PRO175 4.6 17.6 0.4 HB2 A:PRO175 4.6 21.1 0.4 CB A:VAL198 4.6 15.0 0.3 CB A:VAL198 4.6 13.7 0.2 HG21 A:VAL198 4.6 19.1 0.3 HB3 A:PRO175 4.7 14.4 0.3 O A:VAL177 4.7 10.8 0.1 CB A:VAL198 4.7 16.4 0.2 O A:VAL177 4.8 11.1 0.2 O A:LEU199 4.8 12.8 1.0 O A:VAL177 4.8 10.3 0.2 CB A:VAL198 4.8 16.4 0.1 CB A:VAL198 4.8 14.6 0.0 CB A:VAL198 4.8 13.2 0.2 O A:VAL177 4.8 9.0 0.2 O A:VAL177 4.9 9.5 0.0 HG12 A:VAL198 4.9 15.5 0.2 CB A:ASP200 4.9 9.9 0.2 HA A:ASP200 4.9 11.8 0.3 C A:LEU199 4.9 10.6 1.0 CB A:ASP200 4.9 9.7 0.0 N A:LEU199 4.9 11.9 1.0 HB A:THR179 4.9 8.7 0.4 HG21 A:VAL198 4.9 20.3 0.2 HA A:ASP200 4.9 13.5 0.1 HG1 A:THR179 4.9 10.6 0.4 O A:GLU174 4.9 11.0 0.0 HA A:ASP200 5.0 13.1 0.2 HA A:ASP200 5.0 12.6 0.2 HG22 A:VAL198 5.0 20.3 0.1 CB A:ASP200 5.0 12.2 0.1 O A:GLU174 5.0 10.4 0.3 CB A:PRO175 5.0 10.6 0.0 HA A:ASP200 5.0 12.2 0.0 HG11 A:VAL198 5.0 20.4 0.1 O A:VAL177 5.0 12.7 0.3

Calcium binding site 6 out of 6 in the Proteinase K Multiconformer Model at 353K


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Proteinase K Multiconformer Model at 353K within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca302 b:40.4 occ:0.00 CA A:CA302 0.0 40.4 0.0 O A:HOH534 0.3 33.9 0.2 O A:HOH534 0.3 36.5 0.3 O A:HOH534 0.3 17.1 0.1 O A:HOH534 0.4 39.8 0.2 CA A:CA302 0.4 49.3 0.2 CA A:CA302 2.2 18.9 0.2 O A:HOH468 2.4 23.0 0.2 CA A:CA302 2.5 16.7 0.1 O A:HOH468 2.5 25.5 0.1 OD1 A:ASP200 2.6 10.6 0.2 OD1 A:ASP200 2.6 9.1 0.0 O A:HOH542 2.7 53.8 1.0 CA A:CA302 2.7 21.1 0.2 O A:HOH468 2.8 26.9 0.2 O A:HOH534 2.8 27.4 0.0 O A:HOH468 2.8 35.6 0.3 OD1 A:ASP200 2.9 12.4 0.2 O A:VAL198 2.9 12.8 0.2 HA A:PRO175 2.9 14.2 0.2 OD1 A:ASP200 3.1 13.1 0.1 O A:VAL198 3.1 13.4 0.1 O A:HOH534 3.1 35.2 0.2 O A:VAL198 3.1 12.9 0.0 HA A:PRO175 3.1 19.4 0.4 O A:VAL198 3.1 13.3 0.3 HG23 A:VAL198 3.1 19.1 0.3 OD1 A:ASP200 3.2 11.7 0.2 O A:VAL198 3.2 13.5 0.2 HA A:PRO175 3.2 12.7 0.0 O A:PRO175 3.3 12.4 0.2 OD2 A:ASP200 3.3 13.2 0.1 OD2 A:ASP200 3.3 12.0 0.3 OD2 A:ASP200 3.3 12.1 0.2 O A:PRO175 3.3 16.1 0.4 HG13 A:VAL198 3.3 20.4 0.1 HA A:PRO175 3.4 13.8 0.3 CG A:ASP200 3.4 9.2 0.0 CG A:ASP200 3.4 10.1 0.2 HA A:VAL198 3.4 17.6 0.2 OD2 A:ASP200 3.4 9.1 0.0 OD1 A:ASP200 3.4 11.9 0.3 HA A:VAL198 3.4 15.9 0.2 O A:HOH510 3.5 33.5 0.5 OD2 A:ASP200 3.5 10.8 0.2 HA A:VAL198 3.5 16.8 0.3 HA A:VAL198 3.5 16.8 0.0 HA A:VAL198 3.5 17.8 0.1 CG A:ASP200 3.5 12.8 0.1 OD2 A:ASP200 3.5 11.8 0.2 O A:PRO175 3.5 10.3 0.0 CG A:ASP200 3.6 11.5 0.2 HA A:VAL198 3.6 16.1 0.2 HG22 A:VAL198 3.6 20.3 0.2 HG22 A:VAL198 3.6 19.1 0.3 O A:VAL198 3.6 11.7 0.2 CG A:ASP200 3.6 11.4 0.2 HG23 A:VAL198 3.6 20.3 0.2 CA A:CA302 3.6 34.4 0.3 HG23 A:VAL198 3.6 17.8 0.0 O A:PRO175 3.6 12.5 0.3 HG22 A:VAL198 3.7 17.8 0.0 CG A:ASP200 3.7 11.1 0.3 CA A:PRO175 3.7 11.9 0.2 HB3 A:PRO175 3.8 14.7 0.2 CG2 A:VAL198 3.8 15.9 0.3 C A:VAL198 3.8 12.4 0.2 CA A:PRO175 3.9 16.1 0.4 C A:VAL198 3.9 12.6 0.3 C A:VAL198 3.9 13.2 0.1 C A:VAL198 3.9 12.9 0.0 C A:VAL198 3.9 13.0 0.2 C A:PRO175 3.9 11.9 0.2 O A:HOH468 4.0 22.3 0.0 C A:PRO175 4.0 15.6 0.4 CG2 A:VAL198 4.0 16.9 0.2 C A:VAL198 4.0 11.9 0.2 CA A:PRO175 4.1 10.6 0.0 CG2 A:VAL198 4.1 14.8 0.0 CA A:VAL198 4.1 14.0 0.3 HB A:VAL198 4.1 16.5 0.2 CA A:VAL198 4.1 13.2 0.2 CA A:VAL198 4.2 14.7 0.2 CA A:VAL198 4.2 14.8 0.1 CA A:VAL198 4.2 14.0 0.0 CA A:VAL198 4.2 13.4 0.2 C A:PRO175 4.2 10.3 0.0 CG1 A:VAL198 4.2 17.0 0.1 CA A:PRO175 4.2 11.5 0.3 HB3 A:PRO175 4.2 21.1 0.4 O A:HOH468 4.2 14.7 0.2 C A:PRO175 4.3 12.6 0.3 CB A:PRO175 4.3 12.2 0.2 O A:VAL177 4.3 10.8 0.1 HB A:VAL198 4.4 15.9 0.2 HG12 A:VAL198 4.4 20.4 0.1 O A:VAL177 4.4 11.1 0.2 O A:VAL177 4.4 10.3 0.2 O A:VAL177 4.4 9.0 0.2 HB3 A:PRO175 4.4 12.8 0.0 CB A:PRO175 4.4 17.6 0.4 HB2 A:PRO175 4.5 21.1 0.4 O A:VAL177 4.5 9.5 0.0 HG21 A:VAL198 4.5 19.1 0.3 O A:HOH510 4.5 39.0 0.5 HG12 A:VAL198 4.6 17.2 0.2 O A:GLU174 4.6 11.0 0.0 HB3 A:PRO175 4.6 14.4 0.3 CB A:VAL198 4.6 15.0 0.3 O A:GLU174 4.6 10.4 0.3 O A:VAL177 4.6 12.7 0.3 HG1 A:THR179 4.6 10.6 0.4 CB A:VAL198 4.6 13.7 0.2 HB A:THR179 4.7 8.7 0.4 O A:GLU174 4.8 11.4 0.2 CB A:VAL198 4.8 16.4 0.2 O A:SER197 4.8 17.2 1.0 CB A:VAL198 4.8 16.4 0.1 CB A:VAL198 4.8 14.6 0.0 CB A:VAL198 4.8 13.2 0.2 HG21 A:VAL198 4.8 20.3 0.2 CB A:ASP200 4.8 9.9 0.2 CB A:ASP200 4.9 9.7 0.0 CB A:PRO175 4.9 10.6 0.0 O A:GLU174 4.9 14.8 0.4 HG11 A:VAL198 4.9 20.4 0.1 H A:THR179 4.9 11.3 0.2 H A:THR179 4.9 11.2 0.0 HG21 A:VAL198 4.9 17.8 0.0 HG12 A:VAL198 4.9 15.5 0.2 HB2 A:PRO175 4.9 14.7 0.2 CB A:ASP200 4.9 12.2 0.1 N A:PRO175 4.9 11.8 0.2 OG1 A:THR179 4.9 8.8 0.4 O A:LEU199 5.0 12.8 1.0 CB A:ASP200 5.0 11.3 0.2 HA A:ASP200 5.0 11.8 0.3 C A:LEU199 5.0 10.6 1.0 CB A:ASP200 5.0 11.3 0.2

S.Du, S.Wankowicz, F.Yabukarski, T.Doukov, D.Herschlag, J.S.Fraser. Refinement of Multiconformer Ensemble Models From Multi-Temperature X-Ray Diffraction Data Methods Enzymol. 2023.
ISSN: ISSN 0076-6879
DOI: 10.1016/BS.MIE.2023.06.009