International
Tables for
Crystallography
Volume C
Mathematical, physical and chemical tables
Edited by E. Prince

International Tables for Crystallography (2006). Vol. C. ch. 8.3, pp. 699-700

Table 8.3.2.1 

E. Prince,a L. W. Fingerb and J. H. Konnertc

a NIST Center for Neutron Research, National Institute of Standards and Technology, Gaithersburg, MD 20899, USA,bGeophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Road NW, Washington, DC 20015-1305, USA, and cLaboratory for the Structure of Matter, Code 6030, Naval Research Laboratory, Washington, DC 20375-5000, USA

Table 8.3.2.1 | top | pdf |
Coordinates of atoms (in Å) in standard groups appearing in polypeptides and proteins; restraint relations may be determined from these coordinates using methods described by Hendrickson (1985[link])

Main chain, links and terminal groups.

Main
N 1.20134 0.84658 0.00000
Cα 0.00000 0.00000 0.00000
C −1.25029 0.88107 0.00000
O −2.18525 0.66029 0.78409
 
C terminal
N 1.20006 0.84799 0.00000
Cα 0.00000 0.00000 0.00000
C −1.26095 0.86727 0.00000
O −2.32397 0.27288 −0.29188
Ot −1.15186 2.04837 0.35987
 
N amino terminal
N 1.20134 0.84658 0.00000
Cα 0.00000 0.00000 0.00000
C −1.25029 0.88107 0.00000
O −2.18525 0.66029 −0.78409
 
N formyl terminal
N 1.19423 0.82137 0.00000
Cα 0.00000 0.00000 0.00000
C −1.24896 0.88255 0.00000
O −2.10649 0.78632 −0.90439
Ot 2.46193 −0.77877 −0.93569
Ct 2.33913 0.39064 −0.53355
 
N acetyl terminal
N 1.19423 0.82137 0.00000
Cα 0.00000 0.00000 0.00000
C −1.24896 0.88255 0.00000
O −2.10649 0.78632 −0.90439
Ot 2.46193 −0.77877 −0.93569
Ct1 2.33913 0.39064 −0.53355
Ct2 3.44659 1.39160 −0.63532
 
trans peptide link
Cα 0.00000 0.00000 0.00000
C 0.57800 1.41700 0.00000
O 1.80400 1.60700 0.00001
N −0.33500 2.37000 0.00000
Cα 0.00000 3.80100 0.00000
 
cis peptide link
Cα 0.00000 0.00000 0.00000
C 1.30900 0.79200 0.00000
O 2.38500 0.17600 0.00000
N 1.23500 2.11000 0.00000
Cα 0.00000 2.90700 0.00000
 
trans proline link
Cα 0.00000 0.00000 0.00000
C 0.57800 1.41700 0.00000
O 1.80400 1.60700 0.00001
N −0.33500 2.37000 0.00000
Cα 0.00000 3.80100 0.00000
Cδ −1.80000 2.19600 0.00000
 
cis proline link
Cα 0.00000 0.00000 0.00000
C 1.30900 0.79200 0.00000
O 2.38500 0.17600 0.00000
N 1.23500 2.11000 0.00000
Cα 0.00000 2.90700 0.00000
Cδ 2.45500 2.93900 0.00000
 

Side chains for amino acids.

Ala A
Cβ 0.02022 −0.92681 1.20938
 
Arg R
Cβ −0.02207 −0.93780 1.20831
Cγ −0.09067 −0.23808 2.55932
Cδ −0.79074 −1.07410 3.57563
Nɛ −0.76228 −0.46664 4.89930
Cζ −1.57539 −0.83569 5.89157
Nη1 −2.60422 −1.65104 5.68019
Nη2 −1.38328 −1.38328 7.11065
 
Asn N
Cβ 0.04600 −1.02794 1.12104
Cγ −0.15292 −0.42844 2.50080
Oδ1 −0.39364 0.78048 2.63809
Nδ2 −0.06382 −1.27086 3.52863
 
Asp D
Cβ 0.04600 −1.02794 1.12104
Cγ −0.15292 −0.42844 2.50080
Oδ1 −0.39364 0.78048 2.63809
Oδ2 −0.06930 −1.21904 3.46540
 
Cys C
Cβ 0.01317 −0.95892 1.18266
Sγ −0.07941 −0.15367 2.80168
       
Gln Q
Cβ −0.01691 −0.98634 1.16423
Cγ −0.08291 −0.32584 2.52866
Cδ −0.20841 −1.31760 3.65937
Oɛ1 −0.48899 −2.49684 3.46331
Nɛ2 −0.00450 −0.81846 4.87646
 
Glu E
Cβ −0.06551 −0.87677 1.25157
Cγ 1.15947 −1.71468 1.59818
Cδ 1.40807 −2.90920 0.72611
Oɛ1 0.92644 −3.06007 −0.38343
Oɛ2 2.16269 −3.74330 1.27140
 
Gly G (no nonhydrogen atoms)
 
His H
Cβ −0.06434 −0.96857 1.20324
Cγ −0.52019 −0.29684 2.46369
Nδ1 0.26457 0.53405 3.22184
Cɛ1 −0.46699 1.05500 4.19371
Nɛ2 −1.69370 0.59727 4.09040
Cδ2 −1.75570 −0.25685 3.02097
 
Ile I
Cβ 0.03196 −0.97649 1.23019
Cγ1 −0.83268 −2.22363 0.92046
Cγ2 −0.39832 −0.28853 2.54980
Cδ1 −0.77555 −3.32741 2.01167
 
Leu L
Cβ 0.09835 −0.94411 1.20341
Cγ −0.96072 −2.02814 1.32143
Cδ1 −0.89548 −2.98661 0.13861
Cδ2 −0.73340 −2.79002 2.62540
 
Lys K
Cβ −0.03606 −0.92129 1.21541
Cγ 1.19773 −1.81387 1.35938
Cδ 1.05466 −2.77178 2.53242
Cɛ 2.34215 −3.51295 2.82637
Nζ 2.16781 −4.42240 3.98733
 
Met M
Cβ 0.02044 −0.96506 1.17716
Cγ −1.00916 −2.05384 1.00286
Sδ −0.77961 −3.24454 2.37236
Cɛ −2.08622 −4.42220 1.97795
 
Phe F
Cβ 0.00662 −1.03603 1.11081
Cγ 0.03254 −0.49711 2.50951
Cδ1 −1.15813 −0.12084 3.13467
Cɛ1 −1.15720 0.38038 4.42732
Cζ 0.05385 0.51332 5.11032
Cɛ2 1.26137 0.11613 4.50975
Cδ2 1.23668 −0.38351 3.20288
 
Pro P
Cβ 0.12372 −0.78264 1.31393
Cγ 0.89489 0.13845 2.22063
Cδ 1.87411 0.86170 1.30572
 
Ser S
Cβ −0.00255 −0.96014 1.17670
Oγ −0.19791 −0.28358 2.40542
 
Thr T
Cβ −0.00660 −0.98712 1.23470
Oγ1 0.04119 −0.14519 2.43011
Cγ2 1.12889 −2.01366 1.21493
 
Trp W
Cβ 0.02501 −0.98461 1.16268
Cγ 0.03297 −0.36560 2.51660
Cδ1 −1.03107 0.15011 3.20411
Nɛ1 −0.62445 0.62417 4.42903
Cɛ2 0.72100 0.41985 4.55667
Cζ2 1.57452 0.72329 5.60758
Cη2 2.91029 0.38415 5.45120
Cη3 3.37037 −0.23008 4.28944
Cɛ3 2.51952 −0.53303 3.24549
Cδ2 1.17472 −0.20516 3.37412
 
Tyr Y
Cβ 0.00470 −0.95328 1.20778
Cγ −0.18427 −0.27254 2.54372
Cδ1 0.89731 0.26132 3.25049
Cɛ1 0.72371 0.85064 4.50059
Cζ −0.54776 0.88971 5.06861
Cɛ2 −1.63905 0.38287 4.37622
Cδ2 −1.44975 −0.19374 3.12415
Oη −0.76405 1.40409 6.31652
 
Val V
Cβ 0.05260 −0.99339 1.17429
Cγ1 −0.13288 −0.31545 2.52668
Cγ2 −0.94265 −2.12930 0.99811