*HEADER CHAPERONE 03-AUG-12 SMS21027 *TITLE MDCSGCSRPG + ZN FROM BASIC CONDITIONS - TRIDENTATE BINDING *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: HEAD-TO-TAIL CYCLIC PEPTIDE; *COMPND 3 CHAIN: A; *COMPND 4 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 SYNTHETIC: YES; *SOURCE 3 OTHER_DETAILS: SYNTHETIC PEPTIDE *KEYWDS METALLOCHAPERONES, ZINC(II), PEPTIDE MODEL, CHAPERONE *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR M.S.SHOSHAN, D.E.SHALEV, E.Y.TSHUVA MDCSGCSRPG head-to-tail cyclic peptide, derived from copper(I) metallochaperone protein binding sites, with Zn(II) from basic conditions, with tridentate constraint of Met1, Cys6 and hydroxo ligand to the metal atom. !NOE constraints used to generate structures of the peptide with ZnCl2 from basic conditions (Xplor format) !i+1.HN assign (resid 6 and name HN) (resid 5 and name HN) 2.5 0.5 0.45 assign (resid 6 and name HN) (resid 7 and name HN) 3.5 1.5 0.45 !i-lr.HN assign (resid 1 and name HN) (resid 10 and name HN) 2.5 0.5 0.45 !i.FP assign (resid 1 and name HA) (resid 1 and name HN) 3.5 1.5 0.45 assign (resid 1 and name HB*) (resid 1 and name HN) 2.5 0.5 0.45 assign (resid 1 and name HG*) (resid 1 and name HN) 2.5 0.5 0.45 assign (resid 2 and name HA) (resid 2 and name HN) 2.5 0.5 0.45 assign (resid 2 and name HB#) (resid 2 and name HN) 4.0 2.0 0.45 assign (resid 2 and name HB#) (resid 2 and name HN) 3.5 1.5 0.45 assign (resid 3 and name HA) (resid 3 and name HN) 4.5 2.5 0.45 assign (resid 3 and name HB*) (resid 3 and name HN) 2.5 0.5 0.45 assign (resid 4 and name HA) (resid 4 and name HN) 3.0 1.0 0.45 assign (resid 4 and name HB*) (resid 4 and name HN) 3.0 1.0 0.45 assign (resid 5 and name HA#) (resid 5 and name HN) 3.5 1.5 0.45 assign (resid 5 and name HA#) (resid 5 and name HN) 3.0 1.0 0.45 assign (resid 6 and name HA) (resid 6 and name HN) 3.0 1.0 0.45 assign (resid 6 and name HB#) (resid 6 and name HN) 3.0 1.0 0.45 assign (resid 6 and name HB#) (resid 6 and name HN) 2.5 0.5 0.45 assign (resid 7 and name HA) (resid 7 and name HN) 2.5 0.5 0.45 assign (resid 7 and name HB*) (resid 7 and name HN) 3.0 1.0 0.45 assign (resid 8 and name HB*) (resid 8 and name HN) 4.0 2.0 0.45 assign (resid 8 and name HG*) (resid 8 and name HN) 4.0 2.0 0.45 assign (resid 10 and name HA#) (resid 10 and name HN) 3.0 1.0 0.45 assign (resid 10 and name HA#) (resid 10 and name HN) 2.5 0.5 0.45 !i+1.FP assign (resid 1 and name HB*) (resid 2 and name HN) 3.5 1.5 0.45 assign (resid 3 and name HA) (resid 4 and name HN) 2.5 0.5 0.45 assign (resid 3 and name HB*) (resid 2 and name HN) 5.0 3.0 0.45 assign (resid 3 and name HB*) (resid 4 and name HN) 4.0 2.0 0.45 assign (resid 5 and name HA#) (resid 6 and name HN) 3.0 1.0 0.45 assign (resid 5 and name HA#) (resid 6 and name HN) 3.5 1.5 0.45 assign (resid 6 and name HA) (resid 7 and name HN) 2.5 0.5 0.45 assign (resid 6 and name HB#) (resid 7 and name HN) 3.0 1.0 0.45 assign (resid 6 and name HB#) (resid 7 and name HN) 3.0 1.0 0.45 assign (resid 7 and name HA) (resid 6 and name HN) 6.0 4.0 0.45 assign (resid 7 and name HA) (resid 8 and name HN) 4.5 2.5 0.45 assign (resid 8 and name HB*) (resid 7 and name HN) 4.0 2.0 0.45 assign (resid 8 and name HE) (resid 7 and name HN) 3.0 1.0 0.45 assign (resid 9 and name HA) (resid 10 and name HN) 2.5 0.5 0.45 assign (resid 9 and name HB#) (resid 10 and name HN) 4.0 2.0 0.45 assign (resid 9 and name HB#) (resid 10 and name HN) 4.0 2.0 0.45 !i+2.FP assign (resid 4 and name HA) (resid 6 and name HN) 4.5 2.5 0.45 !i-lr.FP assign (resid 10 and name HA#) (resid 1 and name HN) 3.5 1.5 0.45 assign (resid 10 and name HA#) (resid 1 and name HN) 3.5 1.5 0.45 assign (resid 1 and name HB*) (resid 10 and name HN) 3.5 1.5 0.45 assign (resid 1 and name HB*) (resid 6 and name HN) 5.0 3.0 0.45 assign (resid 8 and name HB*) (resid 1 and name HN) 4.0 2.0 0.45 assign (resid 9 and name HA) (resid 1 and name HN) 3.5 1.5 0.45 !i.AL assign (resid 1 and name HA) (resid 1 and name HG*) 3.5 1.5 0.45 assign (resid 1 and name HG*) (resid 1 and name HB*) 4.0 2.0 0.45 assign (resid 2 and name HB1) (resid 2 and name HB2) 3.5 1.5 0.45 assign (resid 3 and name HA) (resid 3 and name HB*) 4.0 2.0 0.45 assign (resid 6 and name HA) (resid 6 and name HB#) 3.5 1.5 0.45 assign (resid 6 and name HA) (resid 6 and name HB#) 4.0 2.0 0.45 assign (resid 6 and name HB1) (resid 6 and name HB2) 2.5 0.5 0.45 assign (resid 8 and name HA) (resid 8 and name HB*) 3.0 1.0 0.45 assign (resid 8 and name HD*) (resid 8 and name HB*) 3.0 1.0 0.45 assign (resid 9 and name HA) (resid 9 and name HB#) 2.5 0.5 0.45 assign (resid 9 and name HA) (resid 9 and name HB#) 3.0 1.0 0.45 assign (resid 9 and name HA) (resid 9 and name HG#) 4.0 2.0 0.45 assign (resid 9 and name HA) (resid 9 and name HG#) 3.5 1.5 0.45 assign (resid 9 and name HB1) (resid 9 and name HB2) 3.0 1.0 0.45 assign (resid 9 and name HB#) (resid 9 and name HG#) 4.5 2.5 0.45 assign (resid 9 and name HB#) (resid 9 and name HG#) 4.5 2.5 0.45 assign (resid 9 and name HD#) (resid 9 and name HB#) 4.0 2.0 0.45 assign (resid 9 and name HD#) (resid 9 and name HB#) 3.0 1.0 0.45 assign (resid 9 and name HD#) (resid 9 and name HG#) 3.5 1.5 0.45 assign (resid 9 and name HD#) (resid 9 and name HG#) 3.0 1.0 0.45 assign (resid 9 and name HD#) (resid 9 and name HB#) 4.0 2.0 0.45 assign (resid 9 and name HD#) (resid 9 and name HB#) 3.5 1.5 0.45 assign (resid 9 and name HD#) (resid 9 and name HG#) 3.0 1.0 0.45 assign (resid 9 and name HD#) (resid 9 and name HG#) 2.5 0.5 0.45 assign (resid 9 and name HG#) (resid 9 and name HB#) 4.5 2.5 0.45 assign (resid 9 and name HG#) (resid 9 and name HB#) 4.5 2.5 0.45 assign (resid 9 and name HG1) (resid 9 and name HG2) 4.5 2.5 0.45 !i+1.AL assign (resid 1 and name HB*) (resid 2 and name HA) 3.5 1.5 0.45 assign (resid 7 and name HB*) (resid 8 and name HB*) 4.5 2.5 0.45 assign (resid 9 and name HA) (resid 8 and name HB*) 4.5 2.5 0.45 assign (resid 9 and name HD#) (resid 8 and name HA) 5.0 3.0 0.45 assign (resid 9 and name HD#) (resid 8 and name HB*) 3.0 1.0 0.45 assign (resid 9 and name HD#) (resid 8 and name HB*) 3.5 1.5 0.45 assign (resid 9 and name HD#) (resid 8 and name HG*) 4.0 2.0 0.45 assign (resid 9 and name HG#) (resid 8 and name HB*) 4.5 2.5 0.45 !i+2.AL assign (resid 6 and name HB#) (resid 8 and name HB*) 4.0 2.0 0.45 !i-lr.AL assign (resid 1 and name HG*) (resid 8 and name HB*) 4.0 2.0 0.45 assign (resid 6 and name HB#) (resid 1 and name HB*) 4.0 2.0 0.45 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 MET 1 H MET 1 4.930 -1.184 -0.684 2 HA MET 1 HA MET 1 2.824 -0.229 -1.423 3 HB2 MET 1 2HB MET 1 4.818 1.912 -0.740 4 HB3 MET 1 1HB MET 1 3.097 1.900 -0.368 5 HG2 MET 1 2HG MET 1 3.853 -0.432 0.784 6 HG3 MET 1 1HG MET 1 5.333 0.511 0.992 7 HE1 MET 1 3HE MET 1 5.640 2.369 2.756 8 HE2 MET 1 1HE MET 1 4.362 3.578 2.944 9 HE3 MET 1 2HE MET 1 4.968 3.173 1.340 10 H ASP 2 H ASP 2 2.114 -0.006 -3.531 11 HA ASP 2 HA ASP 2 3.065 2.368 -5.015 12 HB2 ASP 2 2HB ASP 2 4.171 -0.132 -5.454 13 HB3 ASP 2 1HB ASP 2 2.892 -0.047 -6.697 14 H CYS 3 H CYS 3 0.524 1.202 -3.721 15 HA CYS 3 HA CYS 3 -1.250 1.579 -6.110 16 HB2 CYS 3 2HB CYS 3 -0.834 -0.810 -5.022 17 HB3 CYS 3 1HB CYS 3 -1.997 -0.225 -3.833 18 HG CYS 3 HG CYS 3 -2.619 -0.637 -6.862 19 H SER 4 H SER 4 -3.461 2.335 -5.461 20 HA SER 4 HA SER 4 -3.337 4.498 -3.547 21 HB2 SER 4 2HB SER 4 -5.800 3.208 -4.740 22 HB3 SER 4 1HB SER 4 -5.576 4.896 -4.289 23 HG SER 4 HG SER 4 -4.851 5.191 -6.228 24 H GLY 5 H GLY 5 -2.792 3.436 -1.516 25 HA2 GLY 5 2HA GLY 5 -3.942 3.005 0.620 26 HA3 GLY 5 1HA GLY 5 -5.136 2.063 -0.275 27 H CYS 6 H CYS 6 -1.568 2.067 0.100 28 HA CYS 6 HA CYS 6 -1.691 -0.899 0.239 29 HB2 CYS 6 2HB CYS 6 0.786 -0.564 -0.468 30 HB3 CYS 6 1HB CYS 6 -0.473 -0.205 -1.666 31 H SER 7 H SER 7 1.156 -0.774 1.159 32 HA SER 7 HA SER 7 1.662 0.526 3.584 33 HB2 SER 7 2HB SER 7 -0.539 -1.390 3.639 34 HB3 SER 7 1HB SER 7 0.728 -1.838 4.777 35 HG SER 7 HG SER 7 -1.044 0.247 4.838 36 H ARG 8 H ARG 8 1.435 -2.541 1.983 37 HA ARG 8 HA ARG 8 3.345 -4.189 3.080 38 HB2 ARG 8 2HB ARG 8 1.890 -3.760 0.673 39 HB3 ARG 8 1HB ARG 8 3.537 -4.205 0.231 40 HG2 ARG 8 2HG ARG 8 2.386 -6.280 0.446 41 HG3 ARG 8 1HG ARG 8 3.297 -6.117 1.945 42 HD2 ARG 8 2HD ARG 8 0.893 -6.814 2.295 43 HD3 ARG 8 1HD ARG 8 1.311 -5.296 3.115 44 HE ARG 8 HE ARG 8 0.170 -4.073 1.342 45 HH11 ARG 8 1HH2 ARG 8 0.514 -5.777 -1.002 46 HH12 ARG 8 2HH2 ARG 8 -1.027 -6.549 -1.174 47 HH21 ARG 8 1HH1 ARG 8 -2.051 -5.813 2.056 48 HH22 ARG 8 2HH1 ARG 8 -2.479 -6.568 0.557 49 HA PRO 9 HA PRO 9 7.317 -2.600 1.978 50 HB2 PRO 9 2HB PRO 9 8.633 -4.807 1.046 51 HB3 PRO 9 1HB PRO 9 8.152 -4.620 2.763 52 HG2 PRO 9 2HG PRO 9 6.987 -6.312 0.636 53 HG3 PRO 9 1HG PRO 9 6.995 -6.533 2.410 54 HD2 PRO 9 2HD PRO 9 4.874 -5.580 0.814 55 HD3 PRO 9 1HD PRO 9 4.966 -5.595 2.587 56 H GLY 10 H GLY 10 6.689 -1.206 0.129 57 HA2 GLY 10 2HA GLY 10 7.995 -1.113 -2.165 58 HA3 GLY 10 1HA GLY 10 6.933 -2.472 -2.557 59 HO OH 102 HO OH 6 1.152 4.772 2.428 Start of MODEL 2 1 H1 MET 1 H MET 1 5.062 -1.296 -0.652 2 HA MET 1 HA MET 1 2.839 -0.787 -1.252 3 HB2 MET 1 2HB MET 1 4.774 1.438 -1.266 4 HB3 MET 1 1HB MET 1 3.164 1.820 -1.871 5 HG2 MET 1 2HG MET 1 2.552 0.374 0.360 6 HG3 MET 1 1HG MET 1 4.045 1.168 0.868 7 HE1 MET 1 3HE MET 1 3.891 3.764 -1.086 8 HE2 MET 1 1HE MET 1 4.535 3.645 0.557 9 HE3 MET 1 2HE MET 1 3.365 4.900 0.154 10 H ASP 2 H ASP 2 1.886 1.067 -3.142 11 HA ASP 2 HA ASP 2 2.927 0.905 -5.775 12 HB2 ASP 2 2HB ASP 2 2.794 -1.464 -5.678 13 HB3 ASP 2 1HB ASP 2 1.224 -1.416 -4.832 14 H CYS 3 H CYS 3 -0.360 -0.215 -5.306 15 HA CYS 3 HA CYS 3 -1.542 1.972 -6.708 16 HB2 CYS 3 2HB CYS 3 -2.271 -0.512 -5.807 17 HB3 CYS 3 1HB CYS 3 -3.186 0.532 -4.717 18 HG CYS 3 HG CYS 3 -4.236 1.688 -6.863 19 H SER 4 H SER 4 -3.717 2.705 -5.023 20 HA SER 4 HA SER 4 -2.337 4.638 -3.229 21 HB2 SER 4 2HB SER 4 -3.818 5.786 -4.589 22 HB3 SER 4 1HB SER 4 -4.922 4.420 -4.711 23 HG SER 4 HG SER 4 -5.495 6.353 -3.336 24 H GLY 5 H GLY 5 -2.292 4.200 -1.062 25 HA2 GLY 5 2HA GLY 5 -3.081 3.535 1.060 26 HA3 GLY 5 1HA GLY 5 -4.628 3.135 0.314 27 H CYS 6 H CYS 6 -1.261 1.931 -0.022 28 HA CYS 6 HA CYS 6 -2.300 -0.829 -0.234 29 HB2 CYS 6 2HB CYS 6 0.611 -0.048 -0.285 30 HB3 CYS 6 1HB CYS 6 -0.240 -1.276 -1.258 31 H SER 7 H SER 7 0.450 -1.588 0.909 32 HA SER 7 HA SER 7 0.648 -0.879 3.659 33 HB2 SER 7 2HB SER 7 -1.391 -2.881 2.832 34 HB3 SER 7 1HB SER 7 -0.438 -3.276 4.258 35 HG SER 7 HG SER 7 -1.532 -0.703 3.993 36 H ARG 8 H ARG 8 2.847 -1.239 2.480 37 HA ARG 8 HA ARG 8 3.974 -3.765 3.295 38 HB2 ARG 8 2HB ARG 8 2.488 -3.540 0.839 39 HB3 ARG 8 1HB ARG 8 4.161 -3.983 0.494 40 HG2 ARG 8 2HG ARG 8 3.994 -6.010 1.591 41 HG3 ARG 8 1HG ARG 8 2.807 -5.401 2.743 42 HD2 ARG 8 2HD ARG 8 1.918 -5.496 -0.096 43 HD3 ARG 8 1HD ARG 8 2.127 -7.061 0.716 44 HE ARG 8 HE ARG 8 0.529 -4.868 1.980 45 HH11 ARG 8 1HH1 ARG 8 -0.595 -7.018 -0.015 46 HH12 ARG 8 2HH1 ARG 8 -1.345 -8.093 1.117 47 HH21 ARG 8 1HH2 ARG 8 0.252 -6.726 3.874 48 HH22 ARG 8 2HH2 ARG 8 -0.866 -7.927 3.319 49 HA PRO 9 HA PRO 9 7.719 -1.745 2.214 50 HB2 PRO 9 2HB PRO 9 9.323 -3.841 1.499 51 HB3 PRO 9 1HB PRO 9 8.786 -3.567 3.189 52 HG2 PRO 9 2HG PRO 9 7.797 -5.510 1.160 53 HG3 PRO 9 1HG PRO 9 7.943 -5.675 2.935 54 HD2 PRO 9 2HD PRO 9 5.611 -5.152 1.554 55 HD3 PRO 9 1HD PRO 9 5.877 -4.837 3.280 56 H GLY 10 H GLY 10 6.803 -0.688 0.235 57 HA2 GLY 10 2HA GLY 10 8.092 -0.456 -2.027 58 HA3 GLY 10 1HA GLY 10 7.472 -2.089 -2.310 59 HO OH 102 HO OH 6 -0.728 4.591 -3.051 Start of MODEL 3 1 H1 MET 1 H MET 1 5.231 -0.861 -1.246 2 HA MET 1 HA MET 1 2.978 -1.636 -2.974 3 HB2 MET 1 2HB MET 1 1.918 0.233 -1.644 4 HB3 MET 1 1HB MET 1 2.544 -1.103 -0.683 5 HG2 MET 1 2HG MET 1 3.894 0.300 0.434 6 HG3 MET 1 1HG MET 1 4.632 0.822 -1.079 7 HE1 MET 1 3HE MET 1 2.091 1.173 1.559 8 HE2 MET 1 1HE MET 1 1.676 2.892 1.582 9 HE3 MET 1 2HE MET 1 3.321 2.374 1.944 10 H ASP 2 H ASP 2 1.778 0.195 -4.030 11 HA ASP 2 HA ASP 2 3.030 2.647 -4.694 12 HB2 ASP 2 2HB ASP 2 4.639 1.120 -5.802 13 HB3 ASP 2 1HB ASP 2 3.299 0.411 -6.744 14 H CYS 3 H CYS 3 0.426 1.486 -4.069 15 HA CYS 3 HA CYS 3 -1.141 2.174 -6.530 16 HB2 CYS 3 2HB CYS 3 -1.091 -0.176 -5.274 17 HB3 CYS 3 1HB CYS 3 -2.247 0.634 -4.216 18 HG CYS 3 HG CYS 3 -2.743 0.490 -7.302 19 H SER 4 H SER 4 -3.491 2.066 -4.540 20 HA SER 4 HA SER 4 -3.097 4.810 -3.392 21 HB2 SER 4 2HB SER 4 -5.049 3.648 -5.230 22 HB3 SER 4 1HB SER 4 -5.821 4.429 -3.853 23 HG SER 4 HG SER 4 -4.900 5.607 -5.954 24 H GLY 5 H GLY 5 -2.413 3.112 -1.544 25 HA2 GLY 5 2HA GLY 5 -3.402 3.143 0.772 26 HA3 GLY 5 1HA GLY 5 -4.889 2.544 0.038 27 H CYS 6 H CYS 6 -1.415 1.612 0.052 28 HA CYS 6 HA CYS 6 -2.245 -1.240 0.077 29 HB2 CYS 6 2HB CYS 6 0.590 -0.220 -0.042 30 HB3 CYS 6 1HB CYS 6 -0.121 -1.650 -0.834 31 H SER 7 H SER 7 0.482 -1.747 1.297 32 HA SER 7 HA SER 7 0.588 -0.687 3.965 33 HB2 SER 7 2HB SER 7 -1.151 -3.020 3.324 34 HB3 SER 7 1HB SER 7 -0.196 -3.122 4.800 35 HG SER 7 HG SER 7 -2.068 -2.111 5.365 36 H ARG 8 H ARG 8 2.778 -0.934 2.575 37 HA ARG 8 HA ARG 8 4.281 -3.090 3.770 38 HB2 ARG 8 2HB ARG 8 2.714 -3.497 1.379 39 HB3 ARG 8 1HB ARG 8 4.420 -3.827 1.076 40 HG2 ARG 8 2HG ARG 8 4.395 -5.694 2.359 41 HG3 ARG 8 1HG ARG 8 3.487 -4.890 3.640 42 HD2 ARG 8 2HD ARG 8 2.323 -6.853 2.375 43 HD3 ARG 8 1HD ARG 8 1.394 -5.359 2.604 44 HE ARG 8 HE ARG 8 1.802 -4.787 0.288 45 HH11 ARG 8 1HH2 ARG 8 1.246 -7.868 0.345 46 HH12 ARG 8 2HH2 ARG 8 2.408 -8.395 -0.826 47 HH21 ARG 8 1HH1 ARG 8 4.165 -5.406 -0.819 48 HH22 ARG 8 2HH1 ARG 8 4.061 -7.002 -1.485 49 HA PRO 9 HA PRO 9 7.640 -0.905 1.906 50 HB2 PRO 9 2HB PRO 9 9.513 -2.894 1.896 51 HB3 PRO 9 1HB PRO 9 8.882 -2.169 3.408 52 HG2 PRO 9 2HG PRO 9 8.411 -4.827 2.267 53 HG3 PRO 9 1HG PRO 9 8.138 -4.230 3.928 54 HD2 PRO 9 2HD PRO 9 6.238 -4.589 1.789 55 HD3 PRO 9 1HD PRO 9 5.947 -4.138 3.483 56 H GLY 10 H GLY 10 5.796 -2.284 -0.076 57 HA2 GLY 10 2HA GLY 10 7.591 -2.098 -2.392 58 HA3 GLY 10 1HA GLY 10 6.949 -3.723 -2.113 59 HO OH 102 HO OH 6 -1.038 4.256 -1.585 Start of MODEL 4 1 H1 MET 1 H MET 1 4.859 -1.698 -1.115 2 HA MET 1 HA MET 1 2.921 -1.750 -2.959 3 HB2 MET 1 2HB MET 1 1.977 0.242 -1.650 4 HB3 MET 1 1HB MET 1 2.452 -1.173 -0.719 5 HG2 MET 1 2HG MET 1 3.761 0.181 0.512 6 HG3 MET 1 1HG MET 1 4.768 0.409 -0.915 7 HE1 MET 1 3HE MET 1 2.008 2.765 1.367 8 HE2 MET 1 1HE MET 1 3.686 3.315 1.476 9 HE3 MET 1 2HE MET 1 3.298 1.610 1.699 10 H ASP 2 H ASP 2 1.819 -0.158 -4.281 11 HA ASP 2 HA ASP 2 3.112 2.359 -4.886 12 HB2 ASP 2 2HB ASP 2 3.498 1.662 -7.331 13 HB3 ASP 2 1HB ASP 2 4.604 0.939 -6.130 14 H CYS 3 H CYS 3 0.437 1.089 -4.213 15 HA CYS 3 HA CYS 3 -1.171 2.032 -6.557 16 HB2 CYS 3 2HB CYS 3 -1.862 0.235 -4.212 17 HB3 CYS 3 1HB CYS 3 -2.900 0.565 -5.599 18 HG CYS 3 HG CYS 3 -0.568 -0.473 -6.902 19 H SER 4 H SER 4 -3.507 2.038 -4.636 20 HA SER 4 HA SER 4 -2.928 4.683 -3.344 21 HB2 SER 4 2HB SER 4 -4.503 4.520 -5.350 22 HB3 SER 4 1HB SER 4 -5.589 3.605 -4.309 23 HG SER 4 HG SER 4 -4.953 6.296 -4.320 24 H GLY 5 H GLY 5 -2.352 3.700 -1.296 25 HA2 GLY 5 2HA GLY 5 -3.164 3.347 0.938 26 HA3 GLY 5 1HA GLY 5 -4.719 2.853 0.268 27 H CYS 6 H CYS 6 -1.300 1.774 0.335 28 HA CYS 6 HA CYS 6 -2.229 -1.037 0.071 29 HB2 CYS 6 2HB CYS 6 0.620 -0.012 0.133 30 HB3 CYS 6 1HB CYS 6 -0.019 -1.461 -0.686 31 H SER 7 H SER 7 0.415 -1.737 1.381 32 HA SER 7 HA SER 7 0.368 -0.898 4.137 33 HB2 SER 7 2HB SER 7 -1.369 -3.106 3.181 34 HB3 SER 7 1HB SER 7 -0.460 -3.435 4.653 35 HG SER 7 HG SER 7 -2.652 -1.940 4.330 36 H ARG 8 H ARG 8 2.500 -1.220 2.388 37 HA ARG 8 HA ARG 8 4.052 -3.304 3.732 38 HB2 ARG 8 2HB ARG 8 2.498 -3.809 1.389 39 HB3 ARG 8 1HB ARG 8 4.207 -3.957 0.979 40 HG2 ARG 8 2HG ARG 8 4.565 -5.680 2.518 41 HG3 ARG 8 1HG ARG 8 3.166 -5.226 3.494 42 HD2 ARG 8 2HD ARG 8 3.006 -6.406 0.694 43 HD3 ARG 8 1HD ARG 8 2.719 -7.305 2.198 44 HE ARG 8 HE ARG 8 1.117 -4.980 2.322 45 HH11 ARG 8 1HH2 ARG 8 1.235 -8.166 1.124 46 HH12 ARG 8 2HH2 ARG 8 -0.328 -8.108 0.382 47 HH21 ARG 8 1HH1 ARG 8 -0.815 -4.741 1.052 48 HH22 ARG 8 2HH1 ARG 8 -1.489 -6.170 0.340 49 HA PRO 9 HA PRO 9 7.404 -1.066 1.929 50 HB2 PRO 9 2HB PRO 9 9.304 -3.036 1.949 51 HB3 PRO 9 1HB PRO 9 8.628 -2.324 3.450 52 HG2 PRO 9 2HG PRO 9 8.232 -4.987 2.310 53 HG3 PRO 9 1HG PRO 9 7.868 -4.381 3.951 54 HD2 PRO 9 2HD PRO 9 6.091 -4.757 1.698 55 HD3 PRO 9 1HD PRO 9 5.701 -4.369 3.388 56 H GLY 10 H GLY 10 6.357 -0.928 -0.316 57 HA2 GLY 10 2HA GLY 10 7.987 -1.320 -2.457 58 HA3 GLY 10 1HA GLY 10 7.272 -2.930 -2.288 59 HO OH 102 HO OH 6 -0.641 4.478 -1.552 Start of MODEL 5 1 H1 MET 1 H MET 1 4.915 -1.667 -1.080 2 HA MET 1 HA MET 1 2.950 -1.750 -2.950 3 HB2 MET 1 2HB MET 1 1.914 0.001 -1.484 4 HB3 MET 1 1HB MET 1 2.645 -1.333 -0.598 5 HG2 MET 1 2HG MET 1 3.493 0.489 0.564 6 HG3 MET 1 1HG MET 1 4.768 0.228 -0.624 7 HE1 MET 1 3HE MET 1 2.642 3.446 0.708 8 HE2 MET 1 1HE MET 1 4.309 3.876 0.305 9 HE3 MET 1 2HE MET 1 3.967 2.388 1.185 10 H ASP 2 H ASP 2 1.663 0.350 -3.593 11 HA ASP 2 HA ASP 2 2.982 2.746 -4.237 12 HB2 ASP 2 2HB ASP 2 3.703 0.481 -5.850 13 HB3 ASP 2 1HB ASP 2 2.842 1.663 -6.876 14 H CYS 3 H CYS 3 0.464 0.423 -4.951 15 HA CYS 3 HA CYS 3 -1.203 1.922 -6.690 16 HB2 CYS 3 2HB CYS 3 -1.948 0.041 -4.427 17 HB3 CYS 3 1HB CYS 3 -2.943 0.416 -5.834 18 HG CYS 3 HG CYS 3 -0.442 -0.585 -6.978 19 H SER 4 H SER 4 -3.598 1.924 -4.905 20 HA SER 4 HA SER 4 -3.041 4.528 -3.537 21 HB2 SER 4 2HB SER 4 -5.605 3.288 -4.583 22 HB3 SER 4 1HB SER 4 -5.461 4.903 -3.896 23 HG SER 4 HG SER 4 -5.103 5.377 -5.933 24 H GLY 5 H GLY 5 -2.503 3.880 -1.430 25 HA2 GLY 5 2HA GLY 5 -3.142 3.402 0.802 26 HA3 GLY 5 1HA GLY 5 -4.713 2.869 0.205 27 H CYS 6 H CYS 6 -1.277 1.857 0.259 28 HA CYS 6 HA CYS 6 -2.152 -0.975 0.014 29 HB2 CYS 6 2HB CYS 6 0.672 0.123 0.059 30 HB3 CYS 6 1HB CYS 6 0.080 -1.371 -0.714 31 H SER 7 H SER 7 0.500 -1.618 1.334 32 HA SER 7 HA SER 7 0.505 -0.738 4.063 33 HB2 SER 7 2HB SER 7 -1.345 -2.893 3.198 34 HB3 SER 7 1HB SER 7 -0.430 -3.216 4.667 35 HG SER 7 HG SER 7 -1.722 -0.741 4.283 36 H ARG 8 H ARG 8 2.628 -1.161 2.384 37 HA ARG 8 HA ARG 8 4.074 -3.315 3.709 38 HB2 ARG 8 2HB ARG 8 2.491 -3.708 1.337 39 HB3 ARG 8 1HB ARG 8 4.187 -4.063 1.005 40 HG2 ARG 8 2HG ARG 8 4.070 -5.978 2.182 41 HG3 ARG 8 1HG ARG 8 3.443 -5.116 3.586 42 HD2 ARG 8 2HD ARG 8 1.918 -6.942 2.545 43 HD3 ARG 8 1HD ARG 8 1.178 -5.358 2.851 44 HE ARG 8 HE ARG 8 1.301 -4.876 0.489 45 HH11 ARG 8 1HH1 ARG 8 0.827 -8.034 0.938 46 HH12 ARG 8 2HH1 ARG 8 1.661 -8.606 -0.468 47 HH21 ARG 8 1HH2 ARG 8 3.164 -5.556 -1.144 48 HH22 ARG 8 2HH2 ARG 8 2.985 -7.203 -1.646 49 HA PRO 9 HA PRO 9 7.534 -1.271 1.883 50 HB2 PRO 9 2HB PRO 9 9.321 -3.338 1.832 51 HB3 PRO 9 1HB PRO 9 8.719 -2.615 3.358 52 HG2 PRO 9 2HG PRO 9 8.126 -5.225 2.156 53 HG3 PRO 9 1HG PRO 9 7.907 -4.660 3.837 54 HD2 PRO 9 2HD PRO 9 5.955 -4.899 1.742 55 HD3 PRO 9 1HD PRO 9 5.719 -4.430 3.439 56 H GLY 10 H GLY 10 6.476 -1.020 -0.337 57 HA2 GLY 10 2HA GLY 10 7.985 -1.450 -2.530 58 HA3 GLY 10 1HA GLY 10 7.269 -3.057 -2.344 59 HO OH 102 HO OH 6 0.810 4.912 -2.567 Start of MODEL 6 1 H1 MET 1 H MET 1 4.782 -1.722 -1.186 2 HA MET 1 HA MET 1 2.862 -1.791 -3.090 3 HB2 MET 1 2HB MET 1 1.919 0.185 -1.775 4 HB3 MET 1 1HB MET 1 2.383 -1.231 -0.838 5 HG2 MET 1 2HG MET 1 3.658 0.144 0.409 6 HG3 MET 1 1HG MET 1 4.707 0.324 -0.996 7 HE1 MET 1 3HE MET 1 3.919 2.655 -3.016 8 HE2 MET 1 1HE MET 1 5.220 1.940 -2.054 9 HE3 MET 1 2HE MET 1 4.789 3.634 -1.838 10 H ASP 2 H ASP 2 1.710 0.107 -4.121 11 HA ASP 2 HA ASP 2 3.310 2.406 -4.855 12 HB2 ASP 2 2HB ASP 2 3.276 -0.035 -6.453 13 HB3 ASP 2 1HB ASP 2 2.710 1.373 -7.395 14 H CYS 3 H CYS 3 0.412 0.439 -5.379 15 HA CYS 3 HA CYS 3 -1.187 2.330 -6.786 16 HB2 CYS 3 2HB CYS 3 -1.408 -0.226 -5.757 17 HB3 CYS 3 1HB CYS 3 -2.544 0.683 -4.760 18 HG CYS 3 HG CYS 3 -2.745 0.963 -7.858 19 H SER 4 H SER 4 -3.390 2.352 -4.746 20 HA SER 4 HA SER 4 -2.312 4.479 -2.925 21 HB2 SER 4 2HB SER 4 -4.207 5.821 -3.474 22 HB3 SER 4 1HB SER 4 -3.636 5.181 -5.011 23 HG SER 4 HG SER 4 -5.986 4.764 -3.699 24 H GLY 5 H GLY 5 -2.379 3.379 -0.957 25 HA2 GLY 5 2HA GLY 5 -3.841 2.967 0.978 26 HA3 GLY 5 1HA GLY 5 -5.051 2.332 -0.136 27 H CYS 6 H CYS 6 -1.556 1.636 0.303 28 HA CYS 6 HA CYS 6 -2.209 -1.261 0.206 29 HB2 CYS 6 2HB CYS 6 0.550 -0.032 0.223 30 HB3 CYS 6 1HB CYS 6 -0.007 -1.519 -0.587 31 H SER 7 H SER 7 0.506 -1.594 1.555 32 HA SER 7 HA SER 7 0.442 -0.603 4.231 33 HB2 SER 7 2HB SER 7 -1.300 -2.880 3.484 34 HB3 SER 7 1HB SER 7 -0.348 -3.115 4.947 35 HG SER 7 HG SER 7 -1.169 -0.922 5.512 36 H ARG 8 H ARG 8 2.472 -1.168 2.312 37 HA ARG 8 HA ARG 8 4.108 -3.067 3.855 38 HB2 ARG 8 2HB ARG 8 2.491 -3.770 1.606 39 HB3 ARG 8 1HB ARG 8 4.189 -3.965 1.172 40 HG2 ARG 8 2HG ARG 8 4.508 -5.674 2.652 41 HG3 ARG 8 1HG ARG 8 3.448 -4.951 3.862 42 HD2 ARG 8 2HD ARG 8 2.557 -6.434 1.361 43 HD3 ARG 8 1HD ARG 8 2.384 -6.991 3.038 44 HE ARG 8 HE ARG 8 1.170 -4.544 3.133 45 HH11 ARG 8 1HH1 ARG 8 0.059 -7.523 2.582 46 HH12 ARG 8 2HH1 ARG 8 -1.211 -7.107 1.480 47 HH21 ARG 8 1HH2 ARG 8 -0.099 -3.855 1.012 48 HH22 ARG 8 2HH2 ARG 8 -1.300 -5.030 0.591 49 HA PRO 9 HA PRO 9 7.402 -0.997 1.758 50 HB2 PRO 9 2HB PRO 9 9.301 -2.963 1.872 51 HB3 PRO 9 1HB PRO 9 8.676 -2.129 3.332 52 HG2 PRO 9 2HG PRO 9 8.245 -4.876 2.428 53 HG3 PRO 9 1HG PRO 9 7.938 -4.137 4.026 54 HD2 PRO 9 2HD PRO 9 6.082 -4.692 1.873 55 HD3 PRO 9 1HD PRO 9 5.752 -4.167 3.539 56 H GLY 10 H GLY 10 6.323 -1.002 -0.463 57 HA2 GLY 10 2HA GLY 10 7.902 -1.638 -2.597 58 HA3 GLY 10 1HA GLY 10 7.097 -3.184 -2.293 59 HO OH 102 HO OH 6 -0.362 4.573 -1.131 Start of MODEL 7 1 H1 MET 1 H MET 1 5.199 -0.937 -1.260 2 HA MET 1 HA MET 1 2.901 -1.782 -2.881 3 HB2 MET 1 2HB MET 1 1.888 0.148 -1.623 4 HB3 MET 1 1HB MET 1 2.581 -1.107 -0.601 5 HG2 MET 1 2HG MET 1 3.876 0.451 0.379 6 HG3 MET 1 1HG MET 1 4.661 0.736 -1.173 7 HE1 MET 1 3HE MET 1 5.161 2.566 -1.624 8 HE2 MET 1 1HE MET 1 4.455 4.137 -1.221 9 HE3 MET 1 2HE MET 1 3.972 3.303 -2.695 10 H ASP 2 H ASP 2 1.658 0.025 -3.974 11 HA ASP 2 HA ASP 2 2.938 2.405 -4.833 12 HB2 ASP 2 2HB ASP 2 3.705 1.789 -7.035 13 HB3 ASP 2 1HB ASP 2 4.341 0.552 -5.918 14 H CYS 3 H CYS 3 0.370 1.798 -3.955 15 HA CYS 3 HA CYS 3 -1.280 2.813 -6.156 16 HB2 CYS 3 2HB CYS 3 -0.926 0.147 -6.133 17 HB3 CYS 3 1HB CYS 3 -2.242 0.250 -4.964 18 HG CYS 3 HG CYS 3 -2.457 0.938 -7.970 19 H SER 4 H SER 4 -1.883 4.501 -4.771 20 HA SER 4 HA SER 4 -2.357 4.983 -2.234 21 HB2 SER 4 2HB SER 4 -3.236 6.232 -4.255 22 HB3 SER 4 1HB SER 4 -4.658 5.194 -4.189 23 HG SER 4 HG SER 4 -4.655 5.930 -1.853 24 H GLY 5 H GLY 5 -2.496 2.930 -1.040 25 HA2 GLY 5 2HA GLY 5 -4.582 2.237 0.386 26 HA3 GLY 5 1HA GLY 5 -5.164 1.608 -1.153 27 H CYS 6 H CYS 6 -1.811 1.468 0.096 28 HA CYS 6 HA CYS 6 -2.016 -1.508 -0.064 29 HB2 CYS 6 2HB CYS 6 0.537 0.101 -0.047 30 HB3 CYS 6 1HB CYS 6 0.218 -1.482 -0.801 31 H SER 7 H SER 7 0.676 -1.459 1.318 32 HA SER 7 HA SER 7 0.610 -0.356 3.915 33 HB2 SER 7 2HB SER 7 -1.125 -2.705 3.374 34 HB3 SER 7 1HB SER 7 -0.168 -2.786 4.850 35 HG SER 7 HG SER 7 -2.404 -1.440 4.422 36 H ARG 8 H ARG 8 2.743 -0.834 2.303 37 HA ARG 8 HA ARG 8 4.286 -2.814 3.799 38 HB2 ARG 8 2HB ARG 8 2.718 -3.439 1.485 39 HB3 ARG 8 1HB ARG 8 4.426 -3.692 1.121 40 HG2 ARG 8 2HG ARG 8 4.481 -5.546 2.397 41 HG3 ARG 8 1HG ARG 8 3.818 -4.662 3.772 42 HD2 ARG 8 2HD ARG 8 2.414 -6.645 2.861 43 HD3 ARG 8 1HD ARG 8 1.564 -5.106 3.101 44 HE ARG 8 HE ARG 8 1.618 -4.738 0.712 45 HH11 ARG 8 1HH1 ARG 8 1.876 -7.941 1.629 46 HH12 ARG 8 2HH1 ARG 8 2.482 -8.517 0.112 47 HH21 ARG 8 1HH2 ARG 8 2.947 -5.347 -1.211 48 HH22 ARG 8 2HH2 ARG 8 3.087 -7.050 -1.496 49 HA PRO 9 HA PRO 9 7.666 -0.771 1.820 50 HB2 PRO 9 2HB PRO 9 9.528 -2.772 1.882 51 HB3 PRO 9 1HB PRO 9 8.913 -1.974 3.365 52 HG2 PRO 9 2HG PRO 9 8.409 -4.676 2.344 53 HG3 PRO 9 1HG PRO 9 8.164 -4.005 3.983 54 HD2 PRO 9 2HD PRO 9 6.231 -4.447 1.896 55 HD3 PRO 9 1HD PRO 9 5.969 -3.900 3.565 56 H GLY 10 H GLY 10 5.804 -2.310 -0.060 57 HA2 GLY 10 2HA GLY 10 7.556 -2.179 -2.420 58 HA3 GLY 10 1HA GLY 10 6.933 -3.796 -2.064 59 HO OH 102 HO OH 6 -0.147 4.537 -2.791 Start of MODEL 8 1 H1 MET 1 H MET 1 4.930 -1.379 -0.746 2 HA MET 1 HA MET 1 2.698 -0.860 -1.325 3 HB2 MET 1 2HB MET 1 4.608 1.421 -1.710 4 HB3 MET 1 1HB MET 1 2.863 1.670 -1.734 5 HG2 MET 1 2HG MET 1 3.174 0.137 0.521 6 HG3 MET 1 1HG MET 1 4.650 1.109 0.539 7 HE1 MET 1 3HE MET 1 4.254 3.666 -0.649 8 HE2 MET 1 1HE MET 1 4.803 3.567 1.029 9 HE3 MET 1 2HE MET 1 3.543 4.712 0.577 10 H ASP 2 H ASP 2 1.903 1.151 -3.262 11 HA ASP 2 HA ASP 2 2.835 0.797 -5.900 12 HB2 ASP 2 2HB ASP 2 1.671 -1.555 -4.753 13 HB3 ASP 2 1HB ASP 2 0.584 -0.973 -6.042 14 H CYS 3 H CYS 3 -0.529 0.086 -4.990 15 HA CYS 3 HA CYS 3 -1.371 2.584 -6.375 16 HB2 CYS 3 2HB CYS 3 -2.246 -0.103 -6.217 17 HB3 CYS 3 1HB CYS 3 -3.497 0.867 -5.440 18 HG CYS 3 HG CYS 3 -2.480 1.659 -8.285 19 H SER 4 H SER 4 -2.034 4.321 -5.201 20 HA SER 4 HA SER 4 -1.829 4.936 -2.594 21 HB2 SER 4 2HB SER 4 -4.006 6.270 -2.943 22 HB3 SER 4 1HB SER 4 -2.718 6.520 -4.117 23 HG SER 4 HG SER 4 -5.067 5.958 -4.766 24 H GLY 5 H GLY 5 -2.131 3.283 -1.043 25 HA2 GLY 5 2HA GLY 5 -3.988 2.816 0.637 26 HA3 GLY 5 1HA GLY 5 -4.927 2.266 -0.749 27 H CYS 6 H CYS 6 -1.487 1.651 0.058 28 HA CYS 6 HA CYS 6 -2.056 -1.255 -0.224 29 HB2 CYS 6 2HB CYS 6 0.727 -0.229 -0.039 30 HB3 CYS 6 1HB CYS 6 0.020 -1.376 -1.203 31 H SER 7 H SER 7 0.618 -1.619 1.142 32 HA SER 7 HA SER 7 0.652 -0.715 3.820 33 HB2 SER 7 2HB SER 7 -1.288 -2.853 3.102 34 HB3 SER 7 1HB SER 7 -0.359 -3.114 4.575 35 HG SER 7 HG SER 7 -2.174 -1.064 3.921 36 H ARG 8 H ARG 8 2.857 -1.100 2.552 37 HA ARG 8 HA ARG 8 4.157 -3.407 3.707 38 HB2 ARG 8 2HB ARG 8 2.578 -3.676 1.336 39 HB3 ARG 8 1HB ARG 8 4.267 -3.983 0.930 40 HG2 ARG 8 2HG ARG 8 4.441 -5.755 2.487 41 HG3 ARG 8 1HG ARG 8 3.003 -5.236 3.364 42 HD2 ARG 8 2HD ARG 8 3.042 -6.391 0.551 43 HD3 ARG 8 1HD ARG 8 2.448 -7.208 2.010 44 HE ARG 8 HE ARG 8 1.004 -4.907 2.082 45 HH11 ARG 8 1HH2 ARG 8 1.932 -5.399 -0.983 46 HH12 ARG 8 2HH2 ARG 8 0.388 -5.849 -1.625 47 HH21 ARG 8 1HH1 ARG 8 -1.093 -6.226 1.487 48 HH22 ARG 8 2HH1 ARG 8 -1.325 -6.318 -0.227 49 HA PRO 9 HA PRO 9 7.734 -1.423 2.047 50 HB2 PRO 9 2HB PRO 9 9.400 -3.540 1.579 51 HB3 PRO 9 1HB PRO 9 8.919 -3.030 3.230 52 HG2 PRO 9 2HG PRO 9 8.069 -5.367 1.644 53 HG3 PRO 9 1HG PRO 9 8.080 -5.119 3.414 54 HD2 PRO 9 2HD PRO 9 5.873 -4.944 1.638 55 HD3 PRO 9 1HD PRO 9 5.902 -4.592 3.378 56 H GLY 10 H GLY 10 6.671 -0.722 -0.016 57 HA2 GLY 10 2HA GLY 10 7.927 -0.852 -2.351 58 HA3 GLY 10 1HA GLY 10 7.183 -2.458 -2.369 59 HO OH 102 HO OH 6 -0.240 5.081 -0.258 Start of MODEL 9 1 H1 MET 1 H MET 1 4.791 -1.888 -1.078 2 HA MET 1 HA MET 1 2.631 -2.140 -2.415 3 HB2 MET 1 2HB MET 1 1.958 0.284 -1.599 4 HB3 MET 1 1HB MET 1 2.360 -0.975 -0.440 5 HG2 MET 1 2HG MET 1 4.201 0.130 0.265 6 HG3 MET 1 1HG MET 1 4.694 0.525 -1.381 7 HE1 MET 1 3HE MET 1 5.198 3.613 -0.584 8 HE2 MET 1 1HE MET 1 4.214 3.732 -2.050 9 HE3 MET 1 2HE MET 1 5.249 2.330 -1.792 10 H ASP 2 H ASP 2 3.060 1.255 -2.748 11 HA ASP 2 HA ASP 2 3.147 2.669 -4.581 12 HB2 ASP 2 2HB ASP 2 4.768 0.566 -5.233 13 HB3 ASP 2 1HB ASP 2 3.557 0.484 -6.542 14 H CYS 3 H CYS 3 0.708 2.299 -3.831 15 HA CYS 3 HA CYS 3 -0.865 2.004 -6.309 16 HB2 CYS 3 2HB CYS 3 -0.417 -0.204 -4.715 17 HB3 CYS 3 1HB CYS 3 -1.953 0.398 -4.093 18 HG CYS 3 HG CYS 3 -2.926 0.233 -6.537 19 H SER 4 H SER 4 -3.327 1.648 -4.683 20 HA SER 4 HA SER 4 -3.507 4.439 -3.632 21 HB2 SER 4 2HB SER 4 -5.244 4.288 -5.108 22 HB3 SER 4 1HB SER 4 -5.230 2.527 -5.078 23 HG SER 4 HG SER 4 -6.740 4.304 -3.659 24 H GLY 5 H GLY 5 -2.690 4.037 -1.487 25 HA2 GLY 5 2HA GLY 5 -3.007 3.562 0.794 26 HA3 GLY 5 1HA GLY 5 -4.656 3.073 0.399 27 H CYS 6 H CYS 6 -1.289 1.909 0.013 28 HA CYS 6 HA CYS 6 -2.250 -0.881 -0.080 29 HB2 CYS 6 2HB CYS 6 0.630 0.022 -0.065 30 HB3 CYS 6 1HB CYS 6 -0.115 -1.332 -0.954 31 H SER 7 H SER 7 0.422 -1.588 1.175 32 HA SER 7 HA SER 7 0.494 -0.734 3.913 33 HB2 SER 7 2HB SER 7 -1.371 -2.890 3.063 34 HB3 SER 7 1HB SER 7 -0.448 -3.193 4.531 35 HG SER 7 HG SER 7 -2.172 -2.092 5.251 36 H ARG 8 H ARG 8 2.659 -1.054 2.414 37 HA ARG 8 HA ARG 8 4.065 -3.306 3.585 38 HB2 ARG 8 2HB ARG 8 2.478 -3.630 1.225 39 HB3 ARG 8 1HB ARG 8 4.175 -3.871 0.809 40 HG2 ARG 8 2HG ARG 8 4.432 -5.609 2.415 41 HG3 ARG 8 1HG ARG 8 2.922 -5.188 3.221 42 HD2 ARG 8 2HD ARG 8 3.063 -6.197 0.359 43 HD3 ARG 8 1HD ARG 8 2.723 -7.233 1.759 44 HE ARG 8 HE ARG 8 1.051 -4.836 1.655 45 HH11 ARG 8 1HH2 ARG 8 0.883 -6.709 -0.866 46 HH12 ARG 8 2HH2 ARG 8 -0.534 -7.615 -0.451 47 HH21 ARG 8 1HH1 ARG 8 -0.531 -6.607 2.866 48 HH22 ARG 8 2HH1 ARG 8 -1.335 -7.557 1.662 49 HA PRO 9 HA PRO 9 7.512 -1.166 1.836 50 HB2 PRO 9 2HB PRO 9 9.312 -3.220 1.672 51 HB3 PRO 9 1HB PRO 9 8.711 -2.580 3.236 52 HG2 PRO 9 2HG PRO 9 8.144 -5.133 1.919 53 HG3 PRO 9 1HG PRO 9 7.880 -4.637 3.616 54 HD2 PRO 9 2HD PRO 9 5.987 -4.771 1.438 55 HD3 PRO 9 1HD PRO 9 5.696 -4.449 3.161 56 H GLY 10 H GLY 10 6.277 -0.933 -0.352 57 HA2 GLY 10 2HA GLY 10 7.748 -1.079 -2.596 58 HA3 GLY 10 1HA GLY 10 7.250 -2.773 -2.467 59 HO OH 102 HO OH 6 0.363 5.010 -1.828 Start of MODEL 10 1 H1 MET 1 H MET 1 4.771 -1.638 -1.105 2 HA MET 1 HA MET 1 2.848 -1.614 -2.925 3 HB2 MET 1 2HB MET 1 1.811 0.242 -1.488 4 HB3 MET 1 1HB MET 1 2.348 -1.214 -0.661 5 HG2 MET 1 2HG MET 1 3.527 0.159 0.692 6 HG3 MET 1 1HG MET 1 4.609 0.414 -0.674 7 HE1 MET 1 3HE MET 1 5.225 2.068 -1.464 8 HE2 MET 1 1HE MET 1 4.870 3.726 -0.961 9 HE3 MET 1 2HE MET 1 4.120 3.062 -2.410 10 H ASP 2 H ASP 2 1.710 -0.094 -4.234 11 HA ASP 2 HA ASP 2 2.652 2.592 -4.614 12 HB2 ASP 2 2HB ASP 2 3.898 0.400 -6.066 13 HB3 ASP 2 1HB ASP 2 3.145 1.560 -7.194 14 H CYS 3 H CYS 3 0.129 1.033 -4.281 15 HA CYS 3 HA CYS 3 -1.277 1.941 -6.770 16 HB2 CYS 3 2HB CYS 3 -0.966 -0.640 -5.755 17 HB3 CYS 3 1HB CYS 3 -2.585 -0.175 -5.233 18 HG CYS 3 HG CYS 3 -3.044 0.449 -7.826 19 H SER 4 H SER 4 -0.777 3.257 -4.095 20 HA SER 4 HA SER 4 -1.988 4.586 -2.562 21 HB2 SER 4 2HB SER 4 -3.761 5.699 -3.596 22 HB3 SER 4 1HB SER 4 -2.901 5.050 -4.989 23 HG SER 4 HG SER 4 -5.289 4.684 -4.777 24 H GLY 5 H GLY 5 -2.611 3.708 -0.633 25 HA2 GLY 5 2HA GLY 5 -4.248 2.791 0.856 26 HA3 GLY 5 1HA GLY 5 -5.095 2.111 -0.532 27 H CYS 6 H CYS 6 -1.635 1.726 0.230 28 HA CYS 6 HA CYS 6 -2.102 -1.214 0.330 29 HB2 CYS 6 2HB CYS 6 0.616 -0.013 0.055 30 HB3 CYS 6 1HB CYS 6 -0.091 -1.418 -0.779 31 H SER 7 H SER 7 0.750 -1.259 1.438 32 HA SER 7 HA SER 7 0.810 -0.057 4.045 33 HB2 SER 7 2HB SER 7 -0.845 -2.423 3.586 34 HB3 SER 7 1HB SER 7 0.365 -2.700 4.835 35 HG SER 7 HG SER 7 -0.481 -0.397 5.451 36 H ARG 8 H ARG 8 1.556 -2.812 2.026 37 HA ARG 8 HA ARG 8 3.782 -3.910 3.366 38 HB2 ARG 8 2HB ARG 8 2.360 -4.045 0.892 39 HB3 ARG 8 1HB ARG 8 4.089 -4.093 0.561 40 HG2 ARG 8 2HG ARG 8 4.215 -6.216 1.304 41 HG3 ARG 8 1HG ARG 8 3.516 -5.738 2.852 42 HD2 ARG 8 2HD ARG 8 1.961 -6.448 0.337 43 HD3 ARG 8 1HD ARG 8 2.057 -7.413 1.825 44 HE ARG 8 HE ARG 8 1.154 -4.630 2.188 45 HH11 ARG 8 1HH1 ARG 8 -0.313 -7.151 0.640 46 HH12 ARG 8 2HH1 ARG 8 -1.604 -7.364 1.776 47 HH21 ARG 8 1HH2 ARG 8 -0.223 -5.244 4.147 48 HH22 ARG 8 2HH2 ARG 8 -1.552 -6.285 3.761 49 HA PRO 9 HA PRO 9 7.155 -1.336 2.093 50 HB2 PRO 9 2HB PRO 9 9.098 -3.256 1.905 51 HB3 PRO 9 1HB PRO 9 8.337 -2.794 3.461 52 HG2 PRO 9 2HG PRO 9 8.070 -5.260 1.923 53 HG3 PRO 9 1HG PRO 9 7.587 -4.908 3.607 54 HD2 PRO 9 2HD PRO 9 5.970 -4.956 1.195 55 HD3 PRO 9 1HD PRO 9 5.461 -4.877 2.897 56 H GLY 10 H GLY 10 6.196 -0.884 -0.157 57 HA2 GLY 10 2HA GLY 10 7.889 -0.871 -2.265 58 HA3 GLY 10 1HA GLY 10 7.302 -2.540 -2.352 59 HO OH 102 HO OH 6 -0.551 4.614 -1.857