Supporting Information

© Copyright Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, 2007

Hybrid Peptides: Expanding the β-Turn in Peptide Hairpins by

Insertion of β, γ and δ Residues

Rajkishor Rai,[a] Prema G. Vasudev,[b] Kuppanna Ananda,[a] Srinivasarao Raghothama,[c] Narayanaswamy Shamala,*[b] Isabella L. Karle*[d] and

Padmanabhan Balaram*[a]

Supporting Information

Table S1. Backbone Torsion Angles (a) and Hydrogen Bond Parameters (b) in Hairpin Models with Modified Turns.

(a)

DPro-βAc6c DPro-γAbu DPro-Gpn

φ θ ψ ω φ θ1 θ2 ψ ω φ θ1 θ2 ψ ω

1 -106.0 107.9 -179.3 -98.2 94.2 177.5 -123.8 119.3 178.9

2 -110.4 104.6 179.5 -106.3 98.4 -179.6 -137.2 104.3 176.3

3 -111.2 118.7 -175.9 -98.6 107.8 -176.5 -100.9 102.3 -168.9 DPro 54.3 -121.8 -169.6 56.3 -105.1 173.7 56.7 -99.2 177

β/γ -65.4 -74.6 89.3 167.7 179.4 52.7 72.6 -102.2 -168.8 168.6 61.0 69.8 -96.2 178.7

6 -118.3 106.5 -175.8 -111.7 121.1 174.6 -112.4 105.2 175.5

7 -110.2 109.0 174.8 -118.8 110.3 -178.8 -107.4 93.7 -178.9

8 -100.7 130.1 168.5 -118.9 133.6 172.9 -98.6 96.1 178.5

(b)

DPro-βAc6c DPro-γAbu DPro-Gpn

N…O H…O N-H…O N…O H…O N-H…O N…O H…O N-H…O

N1…O8 3.36 2.36 164.5 2.927 2.091 138.6 3.440 2.435 162.9

N3…O6 3.07 2.07 166.6 2.961 2.078 144.2 3.314 2.314 162.8

N6…O3 3.05 2.19 141 3.041 2.047 166.9 3.334 2.321 167.4

N8…O1 3.14 2.16 163.1 2.981 2.069 148.6 3.011 2.056 153.3

Table S2. Hydrogen bond parameters in peptide 4.

Type Donor Acceptor N···O

(Å)

H···O

(Å)

C=O···H

(deg)

C=O···N

(deg)

O···H-N

(deg)

Intramolecular N(3) O(6) 2.96 2.10 147.3 152.6 160.5

Intramolecular N(6) O(3) 3.03 2.16 149.1 147.3 163.2

Intramolecular N(8) O(1) 3.01 2.12 145.3 147.1 173.2

Intermolecular N(1) O(7)[a] 2.77 1.92 153.1 154.8 155.6

Intermolecular N(2) O(7)[a] 3.07 2.20 137.0 142.1 162.4

Intermolecular N(7) O(2)[b] 2.99 2.13 153.3 156.7 161.3

Peptide-Solvent N(5) O1W[c] 2.92 2.02

Solvent-Peptide O1W O(4) 2.61

Solvent-Peptide O1W O(5)[b] 2.80

Solvent-Solvent O1W O(M)[d] 2.99

[a] Symmetry related by 1+x, y, z; [b] Symmetry related by –1+x, y, z; [c] Symmetry related by 1-x, -1/2+y, 3/2-z.

[d] O(M) is the oxygen of the methanol molecule.

Peptide 1

Peptide 2

Peptide 3

V3

V3

V3 F7

F7 L6 V8 F2

X5

L1

X5 L6 F2

V8

L1

F7 L1

X5 L6

F2 V8

X= Gpn

X= β3Ac6c

X= Ac6c

Figure S1. 1H NMR spectra for peptides 1-3 in CD3OH.

Peptide 1 : Boc-Leu-Phe-Val-DPro-Ac6c-Leu-Phe-Val-OMe Peptide 2: Boc-Leu-Phe-Val-DPro-β3Ac6c-Leu-Phe-Val-OMe Peptide 3: Boc-Leu-Phe-Val-DPro-Gpn-Leu-Phe-Val-OMe

Figure S2. Chemical shift correlation for NH resonances in hairpins

6789

F7 V3 L6 V8 F2 X5 L1

6789

V3 F7 L6 V8 F2 X5 L1

6789

V3 F7 F2V8X5L6 L1

Chemical shift (ppm)

6789

V3 F7 G5 V8 L6/ F2 L1

X= Gpn

X= β3Ac6c

X= Ac6c

X= Gly

X, y, zX-1, y, zX+1, y, z

N1

N2

O2

O5

N7

O7O7

N7

O5

O1w

O(M)

O2

N2

N1

O4 O1w

O(M)

X, y, zX-1, y, zX+1, y, z

N1

N2

O2

O5

N7

O7O7

N7

O5

O1w

O(M)

O2

N2

N1

O4 O1w

O(M)

Figure S5. β-Sheet formed by translation of the hairpin molecules along crystallographic a-axis in the crystals of Peptide 4. Only intermolecular hydrogen bonds are show as dotted lines.

0

a

cb

0

a

cb

Figure S6. Extended β-sheets formation by translation of molecules along the a-axis in the crystals of peptide 4. The two layers of sheets are related by a 21 screw and are held by bridging water molecules in a perpendicular direction. Only intermolecular hydrogen bonds are shown.

0

b

ca

0

b

ca

Figure S7. Aggregation of β-sheets along the crystallographic b-axis mediated by water molecules in crystals of Peptide 4. Only intermolecular hydrogen bonds are indicated.

x, y, z

x+1, y, z

-x, y+1/2, -z

O1W

O2W

0c

b

a

(a)

(b)

x, y, z

x+1, y, z

-x, y+1/2, -z

O1W

O2W

x, y, z

x+1, y, z

-x, y+1/2, -z

O1W

O2W

0c

b

a

0c

b

a

(a)

(b)

Figure S8. (a) Water environment in the crystals of Piv-Pro-β3Ac6c-NHMe. (b) A view of the packing of molecules in the crystals. Crystal packing is achieved by only water mediated hydrogen bonds.

0a

b

cx, y, z

-x, y+1/2, -z+1/2

-x,-y,-z

x, -y+1/2, z+1/2N1

N2

O2

O3

0a

b

cx, y, z

-x, y+1/2, -z+1/2

-x,-y,-z

x, -y+1/2, z+1/2N1

N2

O2

O3

REMARK 4

REMARK 4 STAR COMPLIES WITH FORMAT V. 2.0, 19-JUN-2006

Coordinates of the model hairpin with DPro-β3Ac6c as the turn segment

ATOM 1 C1 ALHD 1 14.333 -0.718 -11.090 1.00 0.00 C

ATOM 2 O2 ALHD 1 15.525 -0.954 -10.924 1.00 0.00 O

ATOM 3 N PRO 4 18.636 8.756 -7.778 1.00 0.00 N

ATOM 4 CA PRO 4 18.623 9.706 -6.659 1.00 0.00 C

ATOM 5 CD PRO 4 19.990 8.269 -8.014 1.00 0.00 C

ATOM 6 C PRO 4 17.614 9.318 -5.554 1.00 0.00 C

ATOM 7 O PRO 4 17.724 8.227 -4.996 1.00 0.00 O

ATOM 8 CB PRO 4 20.067 9.738 -6.123 1.00 0.00 C

ATOM 9 CG PRO 4 20.911 9.264 -7.306 1.00 0.00 C

ATOM 10 HA PRO 4 18.384 10.694 -7.059 1.00 0.00 H

ATOM 11 1HD PRO 4 20.258 8.234 -9.072 1.00 0.00 H

ATOM 12 2HD PRO 4 20.097 7.276 -7.569 1.00 0.00 H

ATOM 13 1HB PRO 4 20.193 9.023 -5.306 1.00 0.00 H

ATOM 14 2HB PRO 4 20.361 10.731 -5.779 1.00 0.00 H

ATOM 15 1HG PRO 4 21.849 8.805 -6.987 1.00 0.00 H

ATOM 16 2HG PRO 4 21.121 10.109 -7.966 1.00 0.00 H

ATOM 17 N ALAN 5 16.655 10.194 -5.236 1.00 0.00 N

ATOM 18 HN ALAN 5 16.609 11.038 -5.780 1.00 0.00 H

ATOM 19 C1 CYHX 5B 16.548 9.960 -2.779 1.00 0.00 C

ATOM 20 C2 CYHX 5B 17.455 11.162 -2.479 1.00 0.00 C

ATOM 21 C3 CYHX 5B 16.596 12.425 -2.361 1.00 0.00 C

ATOM 22 C4 CYHX 5B 15.817 12.651 -3.662 1.00 0.00 C

ATOM 23 C5 CYHX 5B 14.946 11.425 -3.997 1.00 0.00 C

ATOM 24 C6 CYHX 5B 15.750 10.112 -4.095 1.00 0.00 C

ATOM 25 1H1 CYHX 5B 15.844 9.860 -1.951 1.00 0.00 H

ATOM 26 2H1 CYHX 5B 17.150 9.052 -2.791 1.00 0.00 H

ATOM 27 1H2 CYHX 5B 18.197 11.284 -3.270 1.00 0.00 H

ATOM 28 2H2 CYHX 5B 17.982 10.992 -1.538 1.00 0.00 H

ATOM 29 1H3 CYHX 5B 17.237 13.286 -2.160 1.00 0.00 H

ATOM 30 2H3 CYHX 5B 15.898 12.315 -1.529 1.00 0.00 H

ATOM 31 1H4 CYHX 5B 16.518 12.850 -4.473 1.00 0.00 H

ATOM 32 2H4 CYHX 5B 15.176 13.527 -3.544 1.00 0.00 H

ATOM 33 1H5 CYHX 5B 14.425 11.620 -4.936 1.00 0.00 H

ATOM 34 2H5 CYHX 5B 14.192 11.315 -3.215 1.00 0.00 H

ATOM 35 CA ACE 5C 14.814 8.896 -4.225 1.00 0.00 C

ATOM 36 C ACE 5C 13.694 9.039 -5.242 1.00 0.00 C

ATOM 37 O ACE 5C 12.587 9.425 -4.884 1.00 0.00 O

ATOM 38 C1 ACE 5C 17.519 8.415 -8.457 1.00 0.00 C

ATOM 39 O1 ACE 5C 16.445 8.966 -8.213 1.00 0.00 O

ATOM 40 1HA ACE 5C 14.322 8.738 -3.266 1.00 0.00 H

ATOM 41 2HA ACE 5C 15.369 7.986 -4.441 1.00 0.00 H

ATOM 42 N NH2 5D 13.939 8.660 -6.499 1.00 0.00 N

ATOM 43 HN NH2 5D 14.907 8.463 -6.728 1.00 0.00 H

ATOM 44 N GLY 1B 13.888 0.489 -11.462 1.00 9.51 N

ATOM 45 CA GLY 1B 14.786 1.642 -11.734 1.00 5.75 C

ATOM 46 C GLY 1B 14.800 2.743 -10.649 1.00 4.26 C

ATOM 47 O GLY 1B 13.836 3.497 -10.523 1.00 6.69 O

ATOM 48 H GLY 1B 12.884 0.618 -11.559 1.00 0.00 H

ATOM 49 1HA GLY 1B 14.471 2.114 -12.664 1.00 0.00 H

ATOM 50 2HA GLY 1B 15.814 1.306 -11.898 1.00 0.00 H

ATOM 51 N GLY 2 15.895 2.842 -9.878 1.00 4.30 N

ATOM 52 CA GLY 2 16.108 3.814 -8.775 1.00 3.99 C

ATOM 53 C GLY 2 17.162 4.917 -9.033 1.00 3.91 C

ATOM 54 O GLY 2 18.361 4.656 -8.968 1.00 5.33 O

ATOM 55 H GLY 2 16.621 2.160 -10.050 1.00 0.00 H

ATOM 56 1HA GLY 2 16.457 3.262 -7.901 1.00 0.00 H

ATOM 57 2HA GLY 2 15.168 4.290 -8.489 1.00 0.00 H

ATOM 58 N GLY 3 16.724 6.153 -9.304 1.00 4.21 N

ATOM 59 HN GLY 3 15.716 6.274 -9.310 1.00 0.00 H

ATOM 60 CA GLY 3B 17.570 7.338 -9.568 1.00 4.39 C

ATOM 61 1HA GLY 3B 18.593 7.031 -9.779 1.00 0.00 H

ATOM 62 2HA GLY 3B 17.196 7.819 -10.472 1.00 0.00 H

ATOM 63 CA GLY 6 12.925 8.477 -7.566 1.00 3.95 C

ATOM 64 C GLY 6 12.836 7.036 -8.120 1.00 3.57 C

ATOM 65 O GLY 6 13.720 6.594 -8.849 1.00 5.30 O

ATOM 66 1HA GLY 6 11.933 8.781 -7.225 1.00 0.00 H

ATOM 67 2HA GLY 6 13.184 9.122 -8.406 1.00 0.00 H

ATOM 68 N GLY 7 11.773 6.296 -7.769 1.00 3.88 N

ATOM 69 CA GLY 7 11.552 4.872 -8.124 1.00 3.83 C

ATOM 70 C GLY 7 10.422 4.587 -9.137 1.00 4.56 C

ATOM 71 O GLY 7 9.246 4.685 -8.795 1.00 6.70 O

ATOM 72 H GLY 7 11.098 6.745 -7.168 1.00 0.00 H

ATOM 73 1HA GLY 7 11.280 4.335 -7.215 1.00 0.00 H

ATOM 74 2HA GLY 7 12.470 4.414 -8.494 1.00 0.00 H

ATOM 75 N GLY 8 10.773 4.190 -10.368 1.00 5.84 N

ATOM 76 CA GLY 8 9.834 3.768 -11.432 1.00 7.28 C

ATOM 77 C GLY 8 9.697 2.239 -11.625 1.00 9.09 C

ATOM 78 O GLY 8 10.712 1.534 -11.748 1.00 14.04 O

ATOM 79 H GLY 8 11.770 4.125 -10.546 1.00 0.00 H

ATOM 80 1HA GLY 8 10.154 4.190 -12.384 1.00 0.00 H

ATOM 81 2HA GLY 8 8.836 4.171 -11.232 1.00 0.00 H

ATOM 82 O19 OME 9 8.391 1.799 -11.651 1.00 12.53 O

ATOM 83 C19 OME 9 8.230 0.453 -12.081 1.00 18.32 C

ATOM 84 1H19 OME 9 7.175 0.195 -11.969 1.00 0.00 H

ATOM 85 2H19 OME 9 8.494 0.343 -13.134 1.00 0.00 H

ATOM 86 3H19 OME 9 8.813 -0.244 -11.474 1.00 0.00 H

ATOM 87 C1 METH 1C 13.316 -1.818 -10.867 1.00 0.00 C

ATOM 88 1H1 METH 1C 12.297 -1.443 -10.941 1.00 0.00 H

ATOM 89 2H1 METH 1C 13.481 -2.595 -11.613 1.00 0.00 H

ATOM 90 3H1 METH 1C 13.481 -2.239 -9.876 1.00 0.00 H

END

REMARK 4

REMARK 4 JUNE COMPLIES WITH FORMAT V. 2.0, 1-JUL-2006

ATOM 1 N PRO 1 4.316 6.731 -1.158 1.00 0.00 N

ATOM 2 CA PRO 1 2.872 6.577 -1.389 1.00 0.00 C

ATOM 3 CD PRO 1 4.688 8.137 -1.245 1.00 0.00 C

ATOM 4 C PRO 1 2.160 5.758 -0.286 1.00 0.00 C

ATOM 5 O PRO 1 1.945 6.245 0.821 1.00 0.00 O

ATOM 6 CB PRO 1 2.318 8.007 -1.519 1.00 0.00 C

ATOM 7 CG PRO 1 3.532 8.810 -1.984 1.00 0.00 C

ATOM 8 HA PRO 1 2.736 6.083 -2.354 1.00 0.00 H

ATOM 9 1HD PRO 1 5.605 8.309 -1.811 1.00 0.00 H

ATOM 10 2HD PRO 1 4.788 8.545 -0.236 1.00 0.00 H

ATOM 11 1HB PRO 1 2.000 8.393 -0.548 1.00 0.00 H

ATOM 12 2HB PRO 1 1.486 8.068 -2.224 1.00 0.00 H

ATOM 13 1HG PRO 1 3.448 9.871 -1.741 1.00 0.00 H

ATOM 14 2HG PRO 1 3.659 8.686 -3.062 1.00 0.00 H

ATOM 15 C3 CYHX 1G 0.946 2.222 -0.323 1.00 0.00 C

ATOM 16 1H3 CYHX 1G 0.120 2.395 -1.016 1.00 0.00 H

ATOM 17 2H3 CYHX 1G 0.597 1.511 0.429 1.00 0.00 H

ATOM 18 C1 METH 1B 1.248 3.558 0.373 1.00 0.00 C

ATOM 19 1H1 METH 1B 1.945 3.406 1.201 1.00 0.00 H

ATOM 20 2H1 METH 1B 0.316 3.960 0.781 1.00 0.00 H

ATOM 21 C1 METH 1C 2.110 1.585 -1.121 1.00 0.00 C

ATOM 22 1H1 METH 1C 2.522 2.282 -1.849 1.00 0.00 H

ATOM 23 2H1 METH 1C 1.690 0.755 -1.690 1.00 0.00 H

ATOM 24 N1 AMIN 1D 1.805 4.505 -0.583 1.00 0.00 N

ATOM 25 H1 AMIN 1D 2.028 4.169 -1.503 1.00 0.00 H

ATOM 26 C1 ALHD 1F 3.237 0.980 -0.279 1.00 0.00 C

ATOM 27 O2 ALHD 1F 3.115 -0.141 0.198 1.00 0.00 O

ATOM 28 N GLY 1E 7.056 5.600 0.704 1.00 0.00 N

ATOM 29 CA GLY 1E 6.659 5.928 -0.675 1.00 0.00 C

ATOM 30 C GLY 1E 5.160 5.691 -0.995 1.00 0.00 C

ATOM 31 O GLY 1E 4.758 4.534 -1.144 1.00 0.00 O

ATOM 32 H GLY 1E 7.171 4.621 0.945 1.00 0.00 H

ATOM 33 1HA GLY 1E 6.977 6.939 -0.916 1.00 0.00 H

ATOM 34 2HA GLY 1E 7.221 5.263 -1.332 1.00 0.00 H

ATOM 35 N GLY 1H 9.082 6.055 3.380 1.00 0.00 N

ATOM 36 CA GLY 1H 7.638 5.911 3.097 1.00 0.00 C

ATOM 37 C GLY 1H 7.201 6.462 1.717 1.00 0.00 C

ATOM 38 O GLY 1H 6.993 7.663 1.563 1.00 0.00 O

ATOM 39 H GLY 1H 9.435 6.979 3.580 1.00 0.00 H

Coordinates of the model hairpin with DPro-γAbu as the turn segment

ATOM 40 1HA GLY 1H 7.320 4.871 3.196 1.00 0.00 H

ATOM 41 2HA GLY 1H 7.095 6.468 3.861 1.00 0.00 H

ATOM 42 N GLY 1I 11.915 5.271 5.030 1.00 0.00 N

ATOM 43 CA GLY 1I 11.464 5.404 3.636 1.00 0.00 C

ATOM 44 C GLY 1I 9.978 5.063 3.372 1.00 0.00 C

ATOM 45 O GLY 1I 9.649 3.911 3.102 1.00 0.00 O

ATOM 46 H GLY 1I 12.076 4.340 5.390 1.00 0.00 H

ATOM 47 1HA GLY 1I 11.673 6.406 3.262 1.00 0.00 H

ATOM 48 2HA GLY 1I 12.057 4.704 3.046 1.00 0.00 H

ATOM 49 N GLY 1J 4.362 1.687 -0.151 1.00 0.00 N

ATOM 50 CA GLY 1J 5.626 1.181 0.413 1.00 0.00 C

ATOM 51 C GLY 1J 6.040 1.793 1.768 1.00 0.00 C

ATOM 52 O GLY 1J 6.261 2.993 1.861 1.00 0.00 O

ATOM 53 H GLY 1J 4.366 2.610 -0.565 1.00 0.00 H

ATOM 54 1HA GLY 1J 5.606 0.093 0.495 1.00 0.00 H

ATOM 55 2HA GLY 1J 6.417 1.430 -0.296 1.00 0.00 H

ATOM 56 N GLY 1K 6.205 0.972 2.813 1.00 0.00 N

ATOM 57 CA GLY 1K 6.705 1.369 4.143 1.00 0.00 C

ATOM 58 C GLY 1K 8.015 0.657 4.549 1.00 0.00 C

ATOM 59 O GLY 1K 8.014 -0.540 4.816 1.00 0.00 O

ATOM 60 H GLY 1K 5.978 0.001 2.668 1.00 0.00 H

ATOM 61 1HA GLY 1K 6.839 2.452 4.216 1.00 0.00 H

ATOM 62 2HA GLY 1K 5.950 1.095 4.879 1.00 0.00 H

ATOM 63 N GLY 1L 9.133 1.389 4.605 1.00 0.00 N

ATOM 64 CA GLY 1L 10.483 0.911 4.942 1.00 0.00 C

ATOM 65 C GLY 1L 11.071 1.583 6.197 1.00 0.00 C

ATOM 66 O GLY 1L 10.993 2.805 6.309 1.00 0.00 O

ATOM 67 H GLY 1L 9.050 2.362 4.336 1.00 0.00 H

ATOM 68 1HA GLY 1L 10.499 -0.170 5.077 1.00 0.00 H

ATOM 69 2HA GLY 1L 11.140 1.151 4.103 1.00 0.00 H

ATOM 70 CA ACE 1M 12.513 5.835 7.315 1.00 0.00 C

ATOM 71 C ACE 1M 12.038 6.246 5.928 1.00 0.00 C

ATOM 72 O ACE 1M 11.783 7.414 5.670 1.00 0.00 O

ATOM 73 1HA ACE 1M 11.712 5.310 7.834 1.00 0.00 H

ATOM 74 2HA ACE 1M 13.386 5.187 7.242 1.00 0.00 H

ATOM 75 3HA ACE 1M 12.782 6.725 7.884 1.00 0.00 H

ATOM 76 O1 MTXY 1N 11.663 0.760 7.126 1.00 0.00 O

ATOM 77 C2 MTXY 1N 12.318 1.485 8.168 1.00 0.00 C

ATOM 78 1H2 MTXY 1N 12.641 0.776 8.929 1.00 0.00 H

ATOM 79 2H2 MTXY 1N 13.200 2.002 7.783 1.00 0.00 H

ATOM 80 3H2 MTXY 1N 11.659 2.214 8.650 1.00 0.00 H

END

REMARK 4

REMARK 4 DPGP COMPLIES WITH FORMAT V. 2.0, 1-JUL-2006

ATOM 1 N PRO 1 9.531 1.863 5.059 1.00 0.00 N

ATOM 2 CA PRO 1 10.315 1.979 6.321 1.00 0.00 C

ATOM 3 CD PRO 1 8.804 0.580 4.961 1.00 0.00 C

ATOM 4 C PRO 1 10.011 3.246 7.193 1.00 0.00 C

ATOM 5 O PRO 1 9.034 3.340 7.940 1.00 0.00 O

ATOM 6 CB PRO 1 10.027 0.650 7.047 1.00 0.00 C

ATOM 7 CG PRO 1 9.557 -0.309 5.954 1.00 0.00 C

ATOM 8 HA PRO 1 11.391 1.965 6.046 1.00 0.00 H

ATOM 9 1HD PRO 1 8.827 0.131 3.949 1.00 0.00 H

ATOM 10 2HD PRO 1 7.744 0.715 5.253 1.00 0.00 H

ATOM 11 1HB PRO 1 10.916 0.274 7.590 1.00 0.00 H

ATOM 12 2HB PRO 1 9.228 0.769 7.806 1.00 0.00 H

ATOM 13 1HG PRO 1 10.430 -0.785 5.464 1.00 0.00 H

ATOM 14 2HG PRO 1 8.929 -1.127 6.355 1.00 0.00 H

ATOM 15 C1 CYHX 1G 14.652 6.351 8.375 1.00 0.00 C

ATOM 16 C2 CYHX 1G 13.330 5.566 8.178 1.00 0.00 C

ATOM 17 C3 CYHX 1G 12.141 6.370 7.521 1.00 0.00 C

ATOM 18 C4 CYHX 1G 11.984 7.706 8.335 1.00 0.00 C

ATOM 19 C5 CYHX 1G 13.294 8.523 8.490 1.00 0.00 C

ATOM 20 C6 CYHX 1G 14.407 7.669 9.141 1.00 0.00 C

ATOM 21 1H1 CYHX 1G 15.386 5.724 8.915 1.00 0.00 H

ATOM 22 2H1 CYHX 1G 15.117 6.564 7.394 1.00 0.00 H

ATOM 23 1H2 CYHX 1G 13.541 4.648 7.598 1.00 0.00 H

ATOM 24 2H2 CYHX 1G 13.008 5.192 9.170 1.00 0.00 H

ATOM 25 1H4 CYHX 1G 11.205 8.347 7.878 1.00 0.00 H

ATOM 26 2H4 CYHX 1G 11.599 7.487 9.349 1.00 0.00 H

ATOM 27 1H5 CYHX 1G 13.108 9.434 9.089 1.00 0.00 H

ATOM 28 2H5 CYHX 1G 13.627 8.889 7.498 1.00 0.00 H

ATOM 29 1H6 CYHX 1G 15.346 8.250 9.202 1.00 0.00 H

ATOM 30 2H6 CYHX 1G 14.131 7.441 10.189 1.00 0.00 H

ATOM 31 C1 METH 1B 10.810 5.548 7.684 1.00 0.00 C

ATOM 32 1H1 METH 1B 9.954 6.112 7.261 1.00 0.00 H

ATOM 33 2H1 METH 1B 10.562 5.421 8.758 1.00 0.00 H

ATOM 34 C1 METH 1C 12.462 6.638 5.997 1.00 0.00 C

ATOM 35 1H1 METH 1C 12.534 5.684 5.444 1.00 0.00 H

ATOM 36 2H1 METH 1C 13.480 7.052 5.907 1.00 0.00 H

ATOM 37 N1 AMIN 1D 10.895 4.222 7.031 1.00 0.00 N

ATOM 38 H1 AMIN 1D 11.544 4.039 6.261 1.00 0.00 H

ATOM 39 C1 ALHD 1F 11.570 7.610 5.210 1.00 0.00 C

Coordinates of the model hairpin with DPro-Gpn as the turn segment

ATOM 40 O2 ALHD 1F 11.801 8.817 5.260 1.00 0.00 O

ATOM 41 N GLY 1E 7.414 3.811 3.090 1.00 0.00 N

ATOM 42 CA GLY 1E 8.530 2.838 2.902 1.00 0.00 C

ATOM 43 C GLY 1E 9.526 2.834 4.090 1.00 0.00 C

ATOM 44 O GLY 1E 10.313 3.790 4.148 1.00 0.00 O

ATOM 45 H GLY 1E 7.567 4.824 3.212 1.00 0.00 H

ATOM 46 1HA GLY 1E 8.162 1.819 2.679 1.00 0.00 H

ATOM 47 2HA GLY 1E 9.098 3.114 1.996 1.00 0.00 H

ATOM 48 N GLY 1I 4.186 4.782 2.455 1.00 0.00 N

ATOM 49 CA GLY 1I 5.109 4.529 3.600 1.00 0.00 C

ATOM 50 C GLY 1I 6.155 3.428 3.339 1.00 0.00 C

ATOM 51 O GLY 1I 5.823 2.240 3.380 1.00 0.00 O

ATOM 52 H GLY 1I 3.729 4.023 1.936 1.00 0.00 H

ATOM 53 1HA GLY 1I 5.613 5.454 3.939 1.00 0.00 H

ATOM 54 2HA GLY 1I 4.514 4.219 4.477 1.00 0.00 H

ATOM 55 N GLY 1J 1.576 6.825 1.070 1.00 0.00 N

ATOM 56 CA GLY 1J 2.897 6.151 0.851 1.00 0.00 C

ATOM 57 C GLY 1J 3.836 6.013 2.062 1.00 0.00 C

ATOM 58 O GLY 1J 4.294 7.021 2.594 1.00 0.00 O

ATOM 59 H GLY 1J 1.467 7.799 1.405 1.00 0.00 H

ATOM 60 1HA GLY 1J 2.774 5.155 0.374 1.00 0.00 H

ATOM 61 2HA GLY 1J 3.449 6.720 0.082 1.00 0.00 H

ATOM 62 CA ACE 1K -0.765 7.010 0.380 1.00 0.00 C

ATOM 63 C ACE 1K 0.444 6.183 0.757 1.00 0.00 C

ATOM 64 O ACE 1K 0.371 4.957 0.669 1.00 0.00 O

ATOM 65 1HA ACE 1K -0.488 7.940 -0.146 1.00 0.00 H

ATOM 66 2HA ACE 1K -1.393 6.427 -0.320 1.00 0.00 H

ATOM 67 3HA ACE 1K -1.383 7.252 1.259 1.00 0.00 H

ATOM 68 N GLY 1H 10.575 7.097 4.480 1.00 0.00 N

ATOM 69 CA GLY 1H 9.638 7.964 3.705 1.00 0.00 C

ATOM 70 C GLY 1H 8.191 7.961 4.236 1.00 0.00 C

ATOM 71 O GLY 1H 7.462 6.996 4.004 1.00 0.00 O

ATOM 72 H GLY 1H 10.486 6.072 4.534 1.00 0.00 H

ATOM 73 1HA GLY 1H 10.007 9.007 3.615 1.00 0.00 H

ATOM 74 2HA GLY 1H 9.604 7.612 2.659 1.00 0.00 H

ATOM 75 N GLY 1L 7.782 9.047 4.912 1.00 0.00 N

ATOM 76 CA GLY 1L 6.381 9.224 5.398 1.00 0.00 C

ATOM 77 C GLY 1L 5.562 10.272 4.609 1.00 0.00 C

ATOM 78 O GLY 1L 5.597 11.464 4.915 1.00 0.00 O

ATOM 79 H GLY 1L 8.510 9.756 5.048 1.00 0.00 H

ATOM 80 1HA GLY 1L 5.829 8.264 5.444 1.00 0.00 H

ATOM 81 2HA GLY 1L 6.412 9.562 6.451 1.00 0.00 H

ATOM 82 N GLY 1M 4.818 9.810 3.600 1.00 0.00 N

ATOM 83 CA GLY 1M 3.987 10.676 2.720 1.00 0.00 C

ATOM 84 C GLY 1M 2.490 10.728 3.094 1.00 0.00 C

ATOM 85 O GLY 1M 1.701 9.865 2.673 1.00 0.00 O

ATOM 86 H GLY 1M 4.853 8.789 3.483 1.00 0.00 H

ATOM 87 1HA GLY 1M 4.412 11.697 2.641 1.00 0.00 H

ATOM 88 2HA GLY 1M 4.044 10.287 1.688 1.00 0.00 H

ATOM 89 N N-M 1N 2.174 11.788 3.860 1.00 0.00 N

ATOM 90 CA N-M 1N 0.810 12.095 4.331 1.00 0.00 C

ATOM 91 HN N-M 1N 3.002 12.314 4.167 1.00 0.00 H

ATOM 92 1HA N-M 1N 0.121 12.324 3.496 1.00 0.00 H

ATOM 93 2HA N-M 1N 0.376 11.272 4.929 1.00 0.00 H

ATOM 94 3HA N-M 1N 0.827 12.991 4.984 1.00 0.00 H

END