*HEADER CHAPERONE 02-AUG-12 SMS21022 *TITLE MDCSGCSRPG CYCLIC + COPPER(I) FROM ACIDIC *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 FROM COPPER(I) METALLOCHAPERONE *SOURCE 4 PROTEIN *KEYWDS METALLOCHAPERONES, COPPER(I), PEPTIDE MODEL, CHAPERONE *EXPDTA SOLUTION NMR *NUMMDL 11 *AUTHOR M.S.SHOSHAN, D.E.SHALEV, E.Y.TSHUVA !MDC + Cu from acidic conditions !XPLOR format !i+1.HN assign (resid 6 and name HN) (resid 7 and name HN) 3.5 1.5 0.5 assign (resid 8 and name HN) (resid 7 and name HN) 3.0 1.0 0.5 !i+2.HN assign (resid 3 and name HN) (resid 5 and name HN) 3.5 1.5 0.5 !i-lr.HN assign (resid 1 and name HN) (resid 10 and name HN) 3.0 1.0 0.5 assign (resid 3 and name HN) (resid 10 and name HN) 3.5 1.5 0.5 !i.FP assign (resid 1 and name HA) (resid 1 and name HN) 4.0 2.0 0.5 assign (resid 1 and name HB#) (resid 1 and name HN) 4.5 2.5 0.5 assign (resid 1 and name HB#) (resid 1 and name HN) 3.5 1.5 0.5 assign (resid 1 and name HG*) (resid 1 and name HN) 5.0 3.0 0.5 assign (resid 2 and name HA) (resid 2 and name HN) 3.5 1.5 0.5 assign (resid 2 and name HB#) (resid 2 and name HN) 3.0 1.0 0.5 assign (resid 2 and name HB#) (resid 2 and name HN) 3.0 1.0 0.5 assign (resid 3 and name HA) (resid 3 and name HN) 3.5 1.5 0.5 assign (resid 3 and name HB#) (resid 3 and name HN) 3.5 1.5 0.5 assign (resid 3 and name HB#) (resid 3 and name HN) 3.5 1.5 0.5 assign (resid 4 and name HA) (resid 4 and name HN) 3.0 1.0 0.5 assign (resid 4 and name HB*) (resid 4 and name HN) 2.5 0.5 0.5 assign (resid 5 and name HA#) (resid 5 and name HN) 4.0 2.0 0.5 assign (resid 5 and name HA#) (resid 5 and name HN) 3.5 1.5 0.5 assign (resid 6 and name HA) (resid 6 and name HN) 4.0 2.0 0.5 assign (resid 6 and name HB#) (resid 6 and name HN) 3.5 1.5 0.5 assign (resid 6 and name HB#) (resid 6 and name HN) 3.5 1.5 0.5 assign (resid 7 and name HA) (resid 7 and name HN) 3.5 1.5 0.5 assign (resid 7 and name HB*) (resid 7 and name HN) 2.5 0.5 0.5 assign (resid 8 and name HA) (resid 8 and name HN) 3.0 1.0 0.5 assign (resid 8 and name HB#) (resid 8 and name HN) 4.0 2.0 0.5 assign (resid 8 and name HB#) (resid 8 and name HN) 4.5 2.5 0.5 assign (resid 8 and name HD*) (resid 8 and name HN) 4.5 2.5 0.5 assign (resid 8 and name HG*) (resid 8 and name HN) 3.5 1.5 0.5 assign (resid 10 and name HA#) (resid 10 and name HN) 2.5 0.5 0.5 assign (resid 10 and name HA#) (resid 10 and name HN) 2.5 0.5 0.5 !i+1.FP assign (resid 10 and name HN) (resid 9 and name HG#) 3.5 1.5 0.5 assign (resid 2 and name HA) (resid 3 and name HN) 3.0 1.0 0.5 assign (resid 3 and name HA) (resid 4 and name HN) 2.5 0.5 0.5 assign (resid 3 and name HB#) (resid 4 and name HN) 3.0 1.0 0.5 assign (resid 3 and name HB#) (resid 4 and name HN) 4.0 2.0 0.5 assign (resid 6 and name HA) (resid 7 and name HN) 3.0 1.0 0.5 assign (resid 6 and name HB#) (resid 7 and name HN) 3.5 1.5 0.5 assign (resid 6 and name HB#) (resid 7 and name HN) 4.0 2.0 0.5 assign (resid 7 and name HA) (resid 8 and name HN) 3.0 1.0 0.5 assign (resid 7 and name HB*) (resid 8 and name HN) 4.0 2.0 0.5 assign (resid 8 and name HA) (resid 7 and name HN) 3.0 1.0 0.5 assign (resid 8 and name HE) (resid 7 and name HN) 3.0 1.0 0.5 assign (resid 9 and name HA) (resid 10 and name HN) 2.5 0.5 0.5 assign (resid 9 and name HB#) (resid 10 and name HN) 2.5 0.5 0.5 assign (resid 9 and name HB#) (resid 10 and name HN) 3.0 1.0 0.5 assign (resid 9 and name HG#) (resid 10 and name HN) 4.5 2.5 0.5 !i+2.FP assign (resid 4 and name HA) (resid 6 and name HN) 4.5 2.5 0.5 !i-lr.FP assign (resid 10 and name HA#) (resid 1 and name HN) 3.5 1.5 0.5 assign (resid 10 and name HA#) (resid 1 and name HN) 4.5 2.5 0.5 assign (resid 1 and name HA) (resid 10 and name HN) 3.0 1.0 0.5 assign (resid 1 and name HB#) (resid 10 and name HN) 4.0 2.0 0.5 assign (resid 1 and name HB#) (resid 10 and name HN) 4.0 2.0 0.5 assign (resid 9 and name HA) (resid 1 and name HN) 4.5 2.5 0.5 !i.AL assign (resid 1 and name HB#) (resid 1 and name HA) 3.0 1.0 0.5 assign (resid 1 and name HB#) (resid 1 and name HA) 3.0 1.0 0.5 assign (resid 1 and name HG*) (resid 1 and name HA) 4.5 2.5 0.5 assign (resid 2 and name HB#) (resid 2 and name HA) 3.5 1.5 0.5 assign (resid 2 and name HB#) (resid 2 and name HA) 3.0 1.0 0.5 assign (resid 3 and name HB#) (resid 3 and name HA) 2.5 0.5 0.5 assign (resid 3 and name HB#) (resid 3 and name HA) 2.5 0.5 0.5 assign (resid 3 and name HB1) (resid 3 and name HB2) 2.5 0.5 0.5 assign (resid 4 and name HB*) (resid 4 and name HA) 3.0 1.0 0.5 assign (resid 5 and name HA1) (resid 5 and name HA2) 3.0 1.0 0.5 assign (resid 6 and name HB#) (resid 6 and name HA) 3.0 1.0 0.5 assign (resid 6 and name HB#) (resid 6 and name HA) 3.0 1.0 0.5 assign (resid 6 and name HB1) (resid 6 and name HB2) 2.5 0.5 0.5 assign (resid 7 and name HB*) (resid 7 and name HA) 2.5 0.5 0.5 assign (resid 8 and name HB#) (resid 8 and name HD*) 3.0 1.0 0.5 assign (resid 8 and name HB#) (resid 8 and name HD*) 3.5 1.5 0.5 assign (resid 8 and name HD*) (resid 8 and name HA) 4.0 2.0 0.5 assign (resid 8 and name HG*) (resid 8 and name HB#) 2.5 0.5 0.5 assign (resid 8 and name HG*) (resid 8 and name HD*) 2.5 0.5 0.5 assign (resid 9 and name HB#) (resid 9 and name HA) 2.5 0.5 0.5 assign (resid 9 and name HB#) (resid 9 and name HD*) 3.5 1.5 0.5 assign (resid 9 and name HB#) (resid 9 and name HG#) 3.5 1.5 0.5 assign (resid 9 and name HB#) (resid 9 and name HA) 2.5 0.5 0.5 assign (resid 9 and name HB1) (resid 9 and name HB2) 2.5 0.5 0.5 assign (resid 9 and name HB#) (resid 9 and name HG#) 3.0 1.0 0.5 assign (resid 9 and name HB#) (resid 9 and name HG#) 3.0 1.0 0.5 assign (resid 9 and name HG#) (resid 9 and name HA) 3.5 1.5 0.5 assign (resid 9 and name HG#) (resid 9 and name HD*) 3.0 1.0 0.5 assign (resid 9 and name HG#) (resid 9 and name HA) 3.0 1.0 0.5 assign (resid 9 and name HG#) (resid 9 and name HB#) 3.0 1.0 0.5 assign (resid 9 and name HG#) (resid 9 and name HD*) 3.0 1.0 0.5 assign (resid 10 and name HA1) (resid 10 and name HA2) 2.5 0.5 0.5 !i+1.AL assign (resid 10 and name HA#) (resid 9 and name HA) 3.5 1.5 0.5 assign (resid 4 and name HA) (resid 3 and name HA) 4.0 2.0 0.5 assign (resid 4 and name HB*) (resid 3 and name HA) 4.0 2.0 0.5 !i-lr.AL assign (resid 2 and name HA) (resid 6 and name HB#) 5.0 3.0 0.5 assign (resid 2 and name HA) (resid 6 and name HA) 3.0 1.0 0.5 assign (resid 9 and name HB#) (resid 1 and name HA) 3.0 1.0 0.5 Entry H atom name Submitted Coord H atom name Start of MODEL 1 1 H1 MET 1 H MET 1 -5.163 2.622 0.357 2 HA MET 1 HA MET 1 -5.331 2.955 2.617 3 HB2 MET 1 2HB MET 1 -7.595 1.699 2.424 4 HB3 MET 1 1HB MET 1 -6.676 0.261 2.873 5 HG2 MET 1 2HG MET 1 -5.911 2.289 4.691 6 HG3 MET 1 1HG MET 1 -7.669 2.366 4.574 7 HE1 MET 1 3HE MET 1 -8.260 0.218 7.442 8 HE2 MET 1 1HE MET 1 -8.707 1.567 6.387 9 HE3 MET 1 2HE MET 1 -7.245 1.655 7.366 10 H ASP 2 H ASP 2 -3.076 2.517 1.745 11 HA ASP 2 HA ASP 2 -0.982 1.408 1.888 12 HB2 ASP 2 2HB ASP 2 -1.593 2.428 4.137 13 HB3 ASP 2 1HB ASP 2 -2.112 0.820 4.642 14 H CYS 3 H CYS 3 -2.399 -0.354 0.459 15 HA CYS 3 HA CYS 3 -1.958 -2.955 1.846 16 HB2 CYS 3 2HB CYS 3 -4.308 -1.853 0.391 17 HB3 CYS 3 1HB CYS 3 -3.986 -3.580 0.232 18 HG CYS 3 HG CYS 3 -5.445 -3.356 2.357 19 H SER 4 H SER 4 -1.221 -1.049 -0.752 20 HA SER 4 HA SER 4 0.568 -2.849 -1.969 21 HB2 SER 4 2HB SER 4 -1.201 -4.255 -2.547 22 HB3 SER 4 1HB SER 4 -2.298 -2.909 -2.838 23 HG SER 4 HG SER 4 -0.730 -4.207 -4.574 24 H GLY 5 H GLY 5 1.016 -0.227 -1.636 25 HA2 GLY 5 2HA GLY 5 1.550 0.793 -4.225 26 HA3 GLY 5 1HA GLY 5 0.047 1.531 -3.675 27 H CYS 6 H CYS 6 0.418 2.077 -1.068 28 HA CYS 6 HA CYS 6 1.463 3.619 0.387 29 HB2 CYS 6 2HB CYS 6 3.288 1.725 -0.413 30 HB3 CYS 6 1HB CYS 6 4.107 3.215 -0.881 31 HG CYS 6 HG CYS 6 3.923 2.234 1.917 32 H SER 7 H SER 7 0.633 4.314 -2.478 33 HA SER 7 HA SER 7 1.615 7.062 -2.541 34 HB2 SER 7 2HB SER 7 3.473 5.980 -3.672 35 HB3 SER 7 1HB SER 7 2.382 4.937 -4.579 36 HG SER 7 HG SER 7 3.333 7.246 -5.325 37 H ARG 8 H ARG 8 0.212 4.351 -4.290 38 HA ARG 8 HA ARG 8 -2.251 5.920 -4.683 39 HB2 ARG 8 2HB ARG 8 -0.824 4.050 -6.597 40 HB3 ARG 8 1HB ARG 8 -2.455 4.665 -6.882 41 HG2 ARG 8 2HG ARG 8 -1.649 6.624 -7.638 42 HG3 ARG 8 1HG ARG 8 -0.676 6.835 -6.183 43 HD2 ARG 8 2HD ARG 8 0.086 5.327 -8.700 44 HD3 ARG 8 1HD ARG 8 0.889 6.745 -7.998 45 HE ARG 8 HE ARG 8 1.107 5.061 -5.925 46 HH11 ARG 8 1HH1 ARG 8 2.451 5.154 -8.992 47 HH12 ARG 8 2HH1 ARG 8 3.139 3.565 -8.935 48 HH21 ARG 8 1HH2 ARG 8 1.562 2.701 -5.970 49 HH22 ARG 8 2HH2 ARG 8 2.635 2.177 -7.224 50 HA PRO 9 HA PRO 9 -2.449 1.868 -2.340 51 HB2 PRO 9 2HB PRO 9 -3.532 2.910 -0.070 52 HB3 PRO 9 1HB PRO 9 -1.789 2.795 -0.348 53 HG2 PRO 9 2HG PRO 9 -3.613 5.104 -0.694 54 HG3 PRO 9 1HG PRO 9 -1.980 5.046 -0.014 55 HD2 PRO 9 2HD PRO 9 -2.473 5.937 -2.510 56 HD3 PRO 9 1HD PRO 9 -0.978 5.083 -2.077 57 H GLY 10 H GLY 10 -4.253 1.350 -0.774 58 HA2 GLY 10 2HA GLY 10 -6.942 2.091 -1.634 59 HA3 GLY 10 1HA GLY 10 -6.480 0.376 -1.824 Start of MODEL 2 1 H1 MET 1 H MET 1 -5.691 1.212 0.556 2 HA MET 1 HA MET 1 -5.435 2.982 2.664 3 HB2 MET 1 2HB MET 1 -7.763 1.957 2.964 4 HB3 MET 1 1HB MET 1 -6.928 0.452 3.347 5 HG2 MET 1 2HG MET 1 -5.613 2.270 4.953 6 HG3 MET 1 1HG MET 1 -7.271 2.870 4.991 7 HE1 MET 1 3HE MET 1 -6.851 2.506 7.485 8 HE2 MET 1 1HE MET 1 -7.690 1.139 8.232 9 HE3 MET 1 2HE MET 1 -8.548 2.201 7.117 10 H ASP 2 H ASP 2 -3.302 2.433 1.808 11 HA ASP 2 HA ASP 2 -1.189 1.450 2.210 12 HB2 ASP 2 2HB ASP 2 -2.727 0.932 4.445 13 HB3 ASP 2 1HB ASP 2 -2.244 -0.689 3.943 14 H CYS 3 H CYS 3 -1.637 0.731 -0.095 15 HA CYS 3 HA CYS 3 -2.299 -2.158 -0.387 16 HB2 CYS 3 2HB CYS 3 -1.865 0.160 -2.292 17 HB3 CYS 3 1HB CYS 3 -2.190 -1.487 -2.832 18 HG CYS 3 HG CYS 3 -4.461 -1.252 -1.299 19 H SER 4 H SER 4 -0.828 -3.245 -2.122 20 HA SER 4 HA SER 4 1.834 -3.431 -1.064 21 HB2 SER 4 2HB SER 4 0.772 -5.301 -2.097 22 HB3 SER 4 1HB SER 4 0.400 -4.376 -3.549 23 HG SER 4 HG SER 4 2.497 -4.461 -4.148 24 H GLY 5 H GLY 5 1.812 -0.785 -1.459 25 HA2 GLY 5 2HA GLY 5 3.966 -0.247 -3.218 26 HA3 GLY 5 1HA GLY 5 2.479 0.169 -4.071 27 H CYS 6 H CYS 6 1.080 0.962 -1.594 28 HA CYS 6 HA CYS 6 0.685 3.007 -0.461 29 HB2 CYS 6 2HB CYS 6 3.696 2.941 -0.162 30 HB3 CYS 6 1HB CYS 6 2.511 3.593 0.970 31 HG CYS 6 HG CYS 6 2.468 0.533 0.373 32 H SER 7 H SER 7 0.092 4.466 -2.116 33 HA SER 7 HA SER 7 1.792 6.675 -2.730 34 HB2 SER 7 2HB SER 7 2.596 4.491 -4.076 35 HB3 SER 7 1HB SER 7 1.290 4.984 -5.151 36 HG SER 7 HG SER 7 3.641 6.364 -4.420 37 H ARG 8 H ARG 8 -0.705 4.501 -3.912 38 HA ARG 8 HA ARG 8 -2.701 6.610 -3.745 39 HB2 ARG 8 2HB ARG 8 -3.295 5.663 -6.266 40 HB3 ARG 8 1HB ARG 8 -2.412 7.154 -5.961 41 HG2 ARG 8 2HG ARG 8 -1.111 5.892 -7.536 42 HG3 ARG 8 1HG ARG 8 -0.278 5.766 -5.988 43 HD2 ARG 8 2HD ARG 8 -2.085 3.629 -5.955 44 HD3 ARG 8 1HD ARG 8 -1.451 3.647 -7.612 45 HE ARG 8 HE ARG 8 0.156 3.285 -5.153 46 HH11 ARG 8 1HH2 ARG 8 1.523 5.192 -7.047 47 HH12 ARG 8 2HH2 ARG 8 2.468 4.110 -8.014 48 HH21 ARG 8 1HH1 ARG 8 0.708 1.284 -7.049 49 HH22 ARG 8 2HH1 ARG 8 2.007 1.898 -8.016 50 HA PRO 9 HA PRO 9 -3.911 2.238 -2.833 51 HB2 PRO 9 2HB PRO 9 -4.103 2.483 -0.138 52 HB3 PRO 9 1HB PRO 9 -2.594 2.048 -0.962 53 HG2 PRO 9 2HG PRO 9 -3.397 4.551 0.292 54 HG3 PRO 9 1HG PRO 9 -1.784 3.904 -0.013 55 HD2 PRO 9 2HD PRO 9 -3.117 5.928 -1.464 56 HD3 PRO 9 1HD PRO 9 -1.581 5.144 -1.878 57 H GLY 10 H GLY 10 -5.455 1.622 -1.048 58 HA2 GLY 10 2HA GLY 10 -7.890 3.291 -1.214 59 HA3 GLY 10 1HA GLY 10 -7.889 1.518 -0.984 Start of MODEL 3 1 H1 MET 1 H MET 1 -4.953 0.710 0.528 2 HA MET 1 HA MET 1 -5.157 2.672 2.445 3 HB2 MET 1 2HB MET 1 -7.388 1.552 2.678 4 HB3 MET 1 1HB MET 1 -6.540 0.072 3.127 5 HG2 MET 1 2HG MET 1 -5.428 1.460 4.983 6 HG3 MET 1 1HG MET 1 -6.646 2.689 4.641 7 HE1 MET 1 3HE MET 1 -8.831 2.328 4.300 8 HE2 MET 1 1HE MET 1 -9.459 2.223 5.950 9 HE3 MET 1 2HE MET 1 -9.855 0.974 4.772 10 H ASP 2 H ASP 2 -2.881 2.286 1.929 11 HA ASP 2 HA ASP 2 -0.740 1.486 2.516 12 HB2 ASP 2 2HB ASP 2 -2.588 1.015 4.742 13 HB3 ASP 2 1HB ASP 2 -1.239 -0.123 4.741 14 H CYS 3 H CYS 3 -1.072 0.129 0.473 15 HA CYS 3 HA CYS 3 -0.172 -2.531 0.839 16 HB2 CYS 3 2HB CYS 3 -2.385 -3.656 0.149 17 HB3 CYS 3 1HB CYS 3 -2.258 -3.092 1.813 18 HG CYS 3 HG CYS 3 -3.475 -0.976 -0.017 19 H SER 4 H SER 4 0.595 -3.225 -1.093 20 HA SER 4 HA SER 4 1.234 -2.965 -3.375 21 HB2 SER 4 2HB SER 4 -0.677 -4.535 -3.267 22 HB3 SER 4 1HB SER 4 -1.791 -3.183 -3.445 23 HG SER 4 HG SER 4 0.076 -4.224 -5.293 24 H GLY 5 H GLY 5 1.502 -0.457 -2.536 25 HA2 GLY 5 2HA GLY 5 0.996 1.201 -4.735 26 HA3 GLY 5 1HA GLY 5 -0.373 1.438 -3.648 27 H CYS 6 H CYS 6 0.588 1.525 -1.184 28 HA CYS 6 HA CYS 6 1.569 3.123 0.286 29 HB2 CYS 6 2HB CYS 6 3.402 1.397 -1.036 30 HB3 CYS 6 1HB CYS 6 4.184 2.973 -0.914 31 HG CYS 6 HG CYS 6 4.479 2.583 1.509 32 H SER 7 H SER 7 0.506 4.184 -2.308 33 HA SER 7 HA SER 7 1.636 6.865 -2.205 34 HB2 SER 7 2HB SER 7 3.141 5.233 -3.674 35 HB3 SER 7 1HB SER 7 1.847 5.432 -4.852 36 HG SER 7 HG SER 7 3.595 7.349 -3.751 37 H ARG 8 H ARG 8 -0.086 4.431 -4.085 38 HA ARG 8 HA ARG 8 -2.469 6.152 -4.037 39 HB2 ARG 8 2HB ARG 8 -2.710 4.939 -6.486 40 HB3 ARG 8 1HB ARG 8 -2.036 6.550 -6.268 41 HG2 ARG 8 2HG ARG 8 -0.493 5.270 -7.625 42 HG3 ARG 8 1HG ARG 8 0.237 5.493 -6.035 43 HD2 ARG 8 2HD ARG 8 -1.154 3.153 -5.661 44 HD3 ARG 8 1HD ARG 8 -0.640 3.003 -7.353 45 HE ARG 8 HE ARG 8 1.153 3.192 -5.016 46 HH11 ARG 8 1HH2 ARG 8 0.955 4.243 -8.239 47 HH12 ARG 8 2HH2 ARG 8 2.504 3.623 -8.703 48 HH21 ARG 8 1HH1 ARG 8 3.058 2.013 -5.681 49 HH22 ARG 8 2HH1 ARG 8 3.695 2.360 -7.254 50 HA PRO 9 HA PRO 9 -3.001 1.700 -2.785 51 HB2 PRO 9 2HB PRO 9 -3.503 2.138 -0.155 52 HB3 PRO 9 1HB PRO 9 -1.864 1.898 -0.793 53 HG2 PRO 9 2HG PRO 9 -3.231 4.352 0.046 54 HG3 PRO 9 1HG PRO 9 -1.515 3.938 0.093 55 HD2 PRO 9 2HD PRO 9 -2.735 5.610 -1.763 56 HD3 PRO 9 1HD PRO 9 -1.140 4.857 -1.930 57 H GLY 10 H GLY 10 -4.620 0.994 -1.090 58 HA2 GLY 10 2HA GLY 10 -7.242 2.234 -1.651 59 HA3 GLY 10 1HA GLY 10 -7.001 0.512 -1.238 Start of MODEL 4 1 H1 MET 1 H MET 1 -5.447 2.907 1.076 2 HA MET 1 HA MET 1 -5.203 2.812 3.360 3 HB2 MET 1 2HB MET 1 -7.670 1.761 3.234 4 HB3 MET 1 1HB MET 1 -6.780 0.275 3.571 5 HG2 MET 1 2HG MET 1 -6.918 0.875 5.749 6 HG3 MET 1 1HG MET 1 -5.678 2.070 5.366 7 HE1 MET 1 3HE MET 1 -6.109 3.857 6.926 8 HE2 MET 1 1HE MET 1 -7.217 2.774 7.779 9 HE3 MET 1 2HE MET 1 -7.689 4.438 7.446 10 H ASP 2 H ASP 2 -3.242 2.277 1.976 11 HA ASP 2 HA ASP 2 -1.186 1.101 2.005 12 HB2 ASP 2 2HB ASP 2 -2.579 0.268 4.266 13 HB3 ASP 2 1HB ASP 2 -2.205 -1.249 3.446 14 H CYS 3 H CYS 3 -1.470 0.727 -0.256 15 HA CYS 3 HA CYS 3 -2.028 -2.123 -0.933 16 HB2 CYS 3 2HB CYS 3 -3.100 0.291 -2.430 17 HB3 CYS 3 1HB CYS 3 -3.416 -1.401 -2.814 18 HG CYS 3 HG CYS 3 -4.996 -1.583 -0.854 19 H SER 4 H SER 4 -0.630 -2.878 -2.552 20 HA SER 4 HA SER 4 1.311 -2.857 -3.895 21 HB2 SER 4 2HB SER 4 -0.191 -1.692 -5.366 22 HB3 SER 4 1HB SER 4 -0.036 -0.205 -4.435 23 HG SER 4 HG SER 4 1.495 -1.133 -6.447 24 H GLY 5 H GLY 5 1.401 -1.761 -1.080 25 HA2 GLY 5 2HA GLY 5 3.451 -1.166 0.072 26 HA3 GLY 5 1HA GLY 5 3.982 -0.315 -1.379 27 H CYS 6 H CYS 6 2.646 1.635 -1.974 28 HA CYS 6 HA CYS 6 0.799 3.003 -0.388 29 HB2 CYS 6 2HB CYS 6 2.488 4.479 0.929 30 HB3 CYS 6 1HB CYS 6 2.173 2.859 1.540 31 HG CYS 6 HG CYS 6 4.747 3.648 -0.058 32 H SER 7 H SER 7 0.234 4.312 -2.137 33 HA SER 7 HA SER 7 1.867 6.541 -2.943 34 HB2 SER 7 2HB SER 7 2.730 4.221 -4.034 35 HB3 SER 7 1HB SER 7 1.444 4.595 -5.176 36 HG SER 7 HG SER 7 3.873 5.822 -4.757 37 H ARG 8 H ARG 8 -0.495 4.151 -3.943 38 HA ARG 8 HA ARG 8 -2.576 6.206 -4.076 39 HB2 ARG 8 2HB ARG 8 -3.187 4.732 -6.316 40 HB3 ARG 8 1HB ARG 8 -2.305 6.255 -6.373 41 HG2 ARG 8 2HG ARG 8 -1.061 4.610 -7.651 42 HG3 ARG 8 1HG ARG 8 -0.164 4.947 -6.170 43 HD2 ARG 8 2HD ARG 8 -1.640 2.897 -5.261 44 HD3 ARG 8 1HD ARG 8 -1.609 2.461 -6.980 45 HE ARG 8 HE ARG 8 0.808 2.838 -5.268 46 HH11 ARG 8 1HH1 ARG 8 -0.505 0.472 -7.025 47 HH12 ARG 8 2HH1 ARG 8 0.772 0.291 -8.180 48 HH21 ARG 8 1HH2 ARG 8 2.372 3.230 -7.268 49 HH22 ARG 8 2HH2 ARG 8 2.401 1.852 -8.318 50 HA PRO 9 HA PRO 9 -3.380 2.097 -2.118 51 HB2 PRO 9 2HB PRO 9 -3.884 3.025 0.383 52 HB3 PRO 9 1HB PRO 9 -2.264 2.599 -0.187 53 HG2 PRO 9 2HG PRO 9 -3.531 5.236 0.128 54 HG3 PRO 9 1HG PRO 9 -1.842 4.757 0.333 55 HD2 PRO 9 2HD PRO 9 -2.851 6.101 -1.856 56 HD3 PRO 9 1HD PRO 9 -1.346 5.162 -1.843 57 H GLY 10 H GLY 10 -4.996 1.731 -0.365 58 HA2 GLY 10 2HA GLY 10 -7.560 3.088 -0.595 59 HA3 GLY 10 1HA GLY 10 -7.522 1.389 -1.147 Start of MODEL 5 1 H1 MET 1 H MET 1 -5.360 2.910 0.932 2 HA MET 1 HA MET 1 -5.252 3.135 3.212 3 HB2 MET 1 2HB MET 1 -7.653 2.182 3.240 4 HB3 MET 1 1HB MET 1 -6.896 0.602 3.451 5 HG2 MET 1 2HG MET 1 -6.283 1.037 5.607 6 HG3 MET 1 1HG MET 1 -5.929 2.732 5.270 7 HE1 MET 1 3HE MET 1 -6.840 1.833 7.661 8 HE2 MET 1 1HE MET 1 -8.539 1.953 8.138 9 HE3 MET 1 2HE MET 1 -7.590 3.413 7.876 10 H ASP 2 H ASP 2 -3.185 2.481 2.036 11 HA ASP 2 HA ASP 2 -1.103 1.401 2.340 12 HB2 ASP 2 2HB ASP 2 -2.586 0.913 4.650 13 HB3 ASP 2 1HB ASP 2 -2.112 -0.702 4.125 14 H CYS 3 H CYS 3 -2.070 0.757 0.059 15 HA CYS 3 HA CYS 3 -2.675 -2.147 -0.168 16 HB2 CYS 3 2HB CYS 3 -3.641 0.037 -1.423 17 HB3 CYS 3 1HB CYS 3 -2.308 -0.342 -2.513 18 HG CYS 3 HG CYS 3 -4.888 -1.891 -2.338 19 H SER 4 H SER 4 -1.485 -2.981 -2.338 20 HA SER 4 HA SER 4 1.272 -3.349 -1.627 21 HB2 SER 4 2HB SER 4 0.056 -5.029 -2.798 22 HB3 SER 4 1HB SER 4 -0.474 -3.888 -4.030 23 HG SER 4 HG SER 4 1.344 -5.328 -4.584 24 H GLY 5 H GLY 5 1.282 -0.698 -1.589 25 HA2 GLY 5 2HA GLY 5 3.284 0.300 -3.116 26 HA3 GLY 5 1HA GLY 5 1.916 0.445 -4.223 27 H CYS 6 H CYS 6 2.933 1.326 -0.920 28 HA CYS 6 HA CYS 6 0.873 3.121 -0.241 29 HB2 CYS 6 2HB CYS 6 3.841 3.390 0.298 30 HB3 CYS 6 1HB CYS 6 2.530 4.052 1.273 31 HG CYS 6 HG CYS 6 2.595 0.967 0.919 32 H SER 7 H SER 7 0.359 4.188 -2.279 33 HA SER 7 HA SER 7 1.581 6.789 -2.629 34 HB2 SER 7 2HB SER 7 2.875 4.697 -3.890 35 HB3 SER 7 1HB SER 7 1.731 5.203 -5.129 36 HG SER 7 HG SER 7 2.557 7.298 -4.961 37 H ARG 8 H ARG 8 -0.199 4.125 -4.067 38 HA ARG 8 HA ARG 8 -2.524 5.897 -4.405 39 HB2 ARG 8 2HB ARG 8 -1.483 3.815 -6.349 40 HB3 ARG 8 1HB ARG 8 -2.962 4.751 -6.574 41 HG2 ARG 8 2HG ARG 8 -1.811 6.519 -7.356 42 HG3 ARG 8 1HG ARG 8 -0.728 6.495 -5.963 43 HD2 ARG 8 2HD ARG 8 -0.467 4.885 -8.516 44 HD3 ARG 8 1HD ARG 8 0.657 6.100 -7.881 45 HE ARG 8 HE ARG 8 0.354 4.170 -5.851 46 HH11 ARG 8 1HH2 ARG 8 0.276 2.490 -8.451 47 HH12 ARG 8 2HH2 ARG 8 1.943 2.036 -8.574 48 HH21 ARG 8 1HH1 ARG 8 3.032 4.398 -6.281 49 HH22 ARG 8 2HH1 ARG 8 3.503 3.115 -7.346 50 HA PRO 9 HA PRO 9 -2.994 1.917 -2.015 51 HB2 PRO 9 2HB PRO 9 -3.748 3.050 0.338 52 HB3 PRO 9 1HB PRO 9 -2.059 2.741 -0.090 53 HG2 PRO 9 2HG PRO 9 -3.620 5.247 -0.214 54 HG3 PRO 9 1HG PRO 9 -1.930 4.987 0.239 55 HD2 PRO 9 2HD PRO 9 -2.713 5.969 -2.180 56 HD3 PRO 9 1HD PRO 9 -1.207 5.064 -1.924 57 H GLY 10 H GLY 10 -4.700 1.591 -0.310 58 HA2 GLY 10 2HA GLY 10 -7.348 2.662 -0.887 59 HA3 GLY 10 1HA GLY 10 -7.118 0.916 -1.186 Start of MODEL 6 1 H1 MET 1 H MET 1 -5.119 2.980 0.725 2 HA MET 1 HA MET 1 -4.987 3.192 3.005 3 HB2 MET 1 2HB MET 1 -7.356 2.084 3.008 4 HB3 MET 1 1HB MET 1 -6.479 0.586 3.324 5 HG2 MET 1 2HG MET 1 -5.311 2.172 5.168 6 HG3 MET 1 1HG MET 1 -6.894 2.946 5.086 7 HE1 MET 1 3HE MET 1 -5.244 1.078 7.435 8 HE2 MET 1 1HE MET 1 -6.714 0.573 8.278 9 HE3 MET 1 2HE MET 1 -6.556 2.225 7.690 10 H ASP 2 H ASP 2 -2.811 2.886 2.571 11 HA ASP 2 HA ASP 2 -0.736 1.765 2.466 12 HB2 ASP 2 2HB ASP 2 -0.351 0.592 4.503 13 HB3 ASP 2 1HB ASP 2 -1.643 1.727 4.888 14 H CYS 3 H CYS 3 -2.680 0.764 0.568 15 HA CYS 3 HA CYS 3 -2.824 -2.112 0.535 16 HB2 CYS 3 2HB CYS 3 -3.956 -0.099 -0.833 17 HB3 CYS 3 1HB CYS 3 -2.667 -0.495 -1.970 18 HG CYS 3 HG CYS 3 -4.700 -2.665 -0.986 19 H SER 4 H SER 4 -1.712 -2.191 -2.266 20 HA SER 4 HA SER 4 1.106 -2.721 -1.462 21 HB2 SER 4 2HB SER 4 0.102 -4.639 -2.323 22 HB3 SER 4 1HB SER 4 -0.877 -3.729 -3.469 23 HG SER 4 HG SER 4 1.087 -4.957 -4.239 24 H GLY 5 H GLY 5 0.347 0.003 -1.963 25 HA2 GLY 5 2HA GLY 5 1.991 0.524 -4.395 26 HA3 GLY 5 1HA GLY 5 0.457 1.370 -4.190 27 H CYS 6 H CYS 6 0.481 1.991 -1.498 28 HA CYS 6 HA CYS 6 1.391 3.528 0.061 29 HB2 CYS 6 2HB CYS 6 3.496 1.888 -1.020 30 HB3 CYS 6 1HB CYS 6 4.117 3.516 -0.751 31 HG CYS 6 HG CYS 6 4.287 2.761 1.616 32 H SER 7 H SER 7 0.479 4.392 -2.605 33 HA SER 7 HA SER 7 1.597 7.095 -2.666 34 HB2 SER 7 2HB SER 7 3.031 5.314 -4.080 35 HB3 SER 7 1HB SER 7 1.729 5.547 -5.243 36 HG SER 7 HG SER 7 3.619 7.010 -5.361 37 H ARG 8 H ARG 8 -0.139 4.552 -4.369 38 HA ARG 8 HA ARG 8 -2.520 6.286 -4.433 39 HB2 ARG 8 2HB ARG 8 -2.875 4.681 -6.628 40 HB3 ARG 8 1HB ARG 8 -2.164 6.289 -6.718 41 HG2 ARG 8 2HG ARG 8 -0.689 4.774 -7.885 42 HG3 ARG 8 1HG ARG 8 0.099 5.216 -6.373 43 HD2 ARG 8 2HD ARG 8 -1.278 3.023 -5.548 44 HD3 ARG 8 1HD ARG 8 -0.965 2.584 -7.238 45 HE ARG 8 HE ARG 8 1.064 2.920 -5.158 46 HH11 ARG 8 1HH2 ARG 8 0.369 3.356 -8.504 47 HH12 ARG 8 2HH2 ARG 8 1.970 2.955 -9.026 48 HH21 ARG 8 1HH1 ARG 8 3.127 2.268 -5.831 49 HH22 ARG 8 2HH1 ARG 8 3.531 2.339 -7.513 50 HA PRO 9 HA PRO 9 -2.797 2.138 -2.299 51 HB2 PRO 9 2HB PRO 9 -3.519 3.120 0.133 52 HB3 PRO 9 1HB PRO 9 -1.835 2.886 -0.353 53 HG2 PRO 9 2HG PRO 9 -3.482 5.348 -0.352 54 HG3 PRO 9 1HG PRO 9 -1.791 5.120 0.116 55 HD2 PRO 9 2HD PRO 9 -2.510 6.200 -2.251 56 HD3 PRO 9 1HD PRO 9 -1.041 5.225 -2.044 57 H GLY 10 H GLY 10 -4.457 1.685 -0.556 58 HA2 GLY 10 2HA GLY 10 -7.145 2.707 -1.056 59 HA3 GLY 10 1HA GLY 10 -6.869 0.972 -1.381 Start of MODEL 7 1 H1 MET 1 H MET 1 -5.745 1.099 0.698 2 HA MET 1 HA MET 1 -5.370 2.827 2.875 3 HB2 MET 1 2HB MET 1 -7.694 1.882 3.216 4 HB3 MET 1 1HB MET 1 -6.945 0.294 3.374 5 HG2 MET 1 2HG MET 1 -6.290 0.706 5.501 6 HG3 MET 1 1HG MET 1 -5.659 2.297 5.073 7 HE1 MET 1 3HE MET 1 -7.116 1.132 7.604 8 HE2 MET 1 1HE MET 1 -8.319 2.318 8.126 9 HE3 MET 1 2HE MET 1 -6.679 2.833 7.745 10 H ASP 2 H ASP 2 -3.302 2.207 1.772 11 HA ASP 2 HA ASP 2 -1.179 1.212 2.095 12 HB2 ASP 2 2HB ASP 2 -2.615 0.712 4.409 13 HB3 ASP 2 1HB ASP 2 -2.135 -0.907 3.898 14 H CYS 3 H CYS 3 -1.602 0.465 -0.154 15 HA CYS 3 HA CYS 3 -1.685 -2.517 -0.261 16 HB2 CYS 3 2HB CYS 3 -3.297 -2.497 -1.984 17 HB3 CYS 3 1HB CYS 3 -3.885 -1.264 -0.872 18 HG CYS 3 HG CYS 3 -3.051 -0.760 -3.722 19 H SER 4 H SER 4 -0.439 -3.375 -2.030 20 HA SER 4 HA SER 4 1.483 -3.353 -3.408 21 HB2 SER 4 2HB SER 4 -0.190 -2.325 -4.846 22 HB3 SER 4 1HB SER 4 0.068 -0.763 -4.075 23 HG SER 4 HG SER 4 1.872 -0.512 -5.173 24 H GLY 5 H GLY 5 1.522 -1.992 -0.674 25 HA2 GLY 5 2HA GLY 5 3.573 -1.245 0.396 26 HA3 GLY 5 1HA GLY 5 4.056 -0.501 -1.129 27 H CYS 6 H CYS 6 2.712 1.361 -1.859 28 HA CYS 6 HA CYS 6 0.783 2.800 -0.462 29 HB2 CYS 6 2HB CYS 6 2.349 4.387 0.863 30 HB3 CYS 6 1HB CYS 6 2.049 2.795 1.550 31 HG CYS 6 HG CYS 6 4.746 3.809 0.826 32 H SER 7 H SER 7 0.294 4.024 -2.299 33 HA SER 7 HA SER 7 2.040 6.175 -3.128 34 HB2 SER 7 2HB SER 7 2.132 3.538 -4.401 35 HB3 SER 7 1HB SER 7 1.735 4.817 -5.546 36 HG SER 7 HG SER 7 4.087 4.236 -4.853 37 H ARG 8 H ARG 8 -0.540 3.940 -4.050 38 HA ARG 8 HA ARG 8 -2.422 6.154 -4.124 39 HB2 ARG 8 2HB ARG 8 -2.939 6.025 -6.422 40 HB3 ARG 8 1HB ARG 8 -1.197 5.801 -6.413 41 HG2 ARG 8 2HG ARG 8 -3.345 3.708 -6.785 42 HG3 ARG 8 1HG ARG 8 -2.042 4.139 -7.878 43 HD2 ARG 8 2HD ARG 8 -1.594 2.865 -5.154 44 HD3 ARG 8 1HD ARG 8 -1.600 1.987 -6.688 45 HE ARG 8 HE ARG 8 0.636 3.352 -5.752 46 HH11 ARG 8 1HH2 ARG 8 0.087 1.969 -8.509 47 HH12 ARG 8 2HH2 ARG 8 0.621 3.225 -9.574 48 HH21 ARG 8 1HH1 ARG 8 0.665 5.661 -7.108 49 HH22 ARG 8 2HH1 ARG 8 0.949 5.316 -8.781 50 HA PRO 9 HA PRO 9 -3.857 2.023 -2.638 51 HB2 PRO 9 2HB PRO 9 -3.996 2.602 0.008 52 HB3 PRO 9 1HB PRO 9 -2.531 1.970 -0.768 53 HG2 PRO 9 2HG PRO 9 -3.160 4.665 0.160 54 HG3 PRO 9 1HG PRO 9 -1.593 3.879 -0.058 55 HD2 PRO 9 2HD PRO 9 -2.782 5.788 -1.757 56 HD3 PRO 9 1HD PRO 9 -1.328 4.829 -2.082 57 H GLY 10 H GLY 10 -5.374 1.671 -0.833 58 HA2 GLY 10 2HA GLY 10 -7.722 3.463 -1.009 59 HA3 GLY 10 1HA GLY 10 -7.844 1.686 -0.833 Start of MODEL 8 1 H1 MET 1 H MET 1 -5.371 3.301 0.898 2 HA MET 1 HA MET 1 -5.106 3.561 3.164 3 HB2 MET 1 2HB MET 1 -7.607 2.972 3.371 4 HB3 MET 1 1HB MET 1 -7.081 1.298 3.559 5 HG2 MET 1 2HG MET 1 -5.464 2.439 5.375 6 HG3 MET 1 1HG MET 1 -6.795 3.596 5.434 7 HE1 MET 1 3HE MET 1 -6.734 -0.843 5.973 8 HE2 MET 1 1HE MET 1 -5.831 0.027 7.221 9 HE3 MET 1 2HE MET 1 -5.471 0.299 5.518 10 H ASP 2 H ASP 2 -3.132 2.735 2.172 11 HA ASP 2 HA ASP 2 -1.214 1.384 2.489 12 HB2 ASP 2 2HB ASP 2 -2.653 0.891 4.680 13 HB3 ASP 2 1HB ASP 2 -2.873 -0.678 3.904 14 H CYS 3 H CYS 3 -1.164 0.899 0.249 15 HA CYS 3 HA CYS 3 -1.651 -1.890 -0.450 16 HB2 CYS 3 2HB CYS 3 -3.576 0.274 -1.070 17 HB3 CYS 3 1HB CYS 3 -3.183 -0.795 -2.417 18 HG CYS 3 HG CYS 3 -4.767 -1.588 0.087 19 H SER 4 H SER 4 -0.710 -2.418 -2.490 20 HA SER 4 HA SER 4 0.882 -2.194 -4.202 21 HB2 SER 4 2HB SER 4 -0.929 -0.829 -5.063 22 HB3 SER 4 1HB SER 4 -0.401 0.542 -4.096 23 HG SER 4 HG SER 4 1.609 0.407 -5.292 24 H GLY 5 H GLY 5 1.659 -1.456 -1.349 25 HA2 GLY 5 2HA GLY 5 3.739 -0.832 -0.412 26 HA3 GLY 5 1HA GLY 5 4.270 -0.337 -2.019 27 H CYS 6 H CYS 6 1.263 0.898 -0.788 28 HA CYS 6 HA CYS 6 0.630 3.079 -0.134 29 HB2 CYS 6 2HB CYS 6 3.541 3.332 0.646 30 HB3 CYS 6 1HB CYS 6 2.158 4.162 1.358 31 HG CYS 6 HG CYS 6 1.690 2.177 2.777 32 H SER 7 H SER 7 0.279 3.985 -2.200 33 HA SER 7 HA SER 7 1.992 6.124 -3.081 34 HB2 SER 7 2HB SER 7 2.423 3.410 -4.046 35 HB3 SER 7 1HB SER 7 1.951 4.472 -5.369 36 HG SER 7 HG SER 7 3.603 5.945 -4.377 37 H ARG 8 H ARG 8 -0.280 3.622 -4.039 38 HA ARG 8 HA ARG 8 -2.314 5.661 -4.557 39 HB2 ARG 8 2HB ARG 8 -2.693 5.011 -6.796 40 HB3 ARG 8 1HB ARG 8 -0.945 4.899 -6.673 41 HG2 ARG 8 2HG ARG 8 -2.955 2.637 -6.616 42 HG3 ARG 8 1HG ARG 8 -1.674 2.920 -7.783 43 HD2 ARG 8 2HD ARG 8 -1.210 2.250 -4.855 44 HD3 ARG 8 1HD ARG 8 -1.034 1.125 -6.208 45 HE ARG 8 HE ARG 8 0.984 2.903 -5.455 46 HH11 ARG 8 1HH1 ARG 8 0.575 0.980 -7.956 47 HH12 ARG 8 2HH1 ARG 8 1.108 2.054 -9.205 48 HH21 ARG 8 1HH2 ARG 8 1.021 4.871 -7.185 49 HH22 ARG 8 2HH2 ARG 8 1.362 4.258 -8.769 50 HA PRO 9 HA PRO 9 -3.391 1.877 -2.151 51 HB2 PRO 9 2HB PRO 9 -3.801 3.097 0.238 52 HB3 PRO 9 1HB PRO 9 -2.221 2.505 -0.286 53 HG2 PRO 9 2HG PRO 9 -3.273 5.235 -0.174 54 HG3 PRO 9 1HG PRO 9 -1.611 4.651 -0.043 55 HD2 PRO 9 2HD PRO 9 -2.778 5.855 -2.282 56 HD3 PRO 9 1HD PRO 9 -1.238 4.979 -2.241 57 H GLY 10 H GLY 10 -5.026 1.851 -0.340 58 HA2 GLY 10 2HA GLY 10 -7.479 3.365 -0.791 59 HA3 GLY 10 1HA GLY 10 -7.570 1.599 -1.053 Start of MODEL 9 1 H1 MET 1 H MET 1 -5.145 3.152 0.867 2 HA MET 1 HA MET 1 -4.759 3.016 3.130 3 HB2 MET 1 2HB MET 1 -7.252 2.390 3.373 4 HB3 MET 1 1HB MET 1 -6.722 0.713 3.235 5 HG2 MET 1 2HG MET 1 -5.430 0.850 5.231 6 HG3 MET 1 1HG MET 1 -5.530 2.610 5.264 7 HE1 MET 1 3HE MET 1 -5.960 0.562 7.463 8 HE2 MET 1 1HE MET 1 -7.035 -0.632 6.721 9 HE3 MET 1 2HE MET 1 -7.601 0.353 8.067 10 H ASP 2 H ASP 2 -2.922 2.344 1.705 11 HA ASP 2 HA ASP 2 -1.059 0.944 1.385 12 HB2 ASP 2 2HB ASP 2 -2.411 0.169 3.866 13 HB3 ASP 2 1HB ASP 2 -1.541 -1.183 3.140 14 H CYS 3 H CYS 3 -1.928 0.377 -0.755 15 HA CYS 3 HA CYS 3 -3.094 -2.374 -0.890 16 HB2 CYS 3 2HB CYS 3 -3.891 0.151 -1.948 17 HB3 CYS 3 1HB CYS 3 -3.438 -0.892 -3.297 18 HG CYS 3 HG CYS 3 -5.428 -2.328 -2.870 19 H SER 4 H SER 4 -0.334 -0.775 -1.230 20 HA SER 4 HA SER 4 1.044 -2.807 -2.674 21 HB2 SER 4 2HB SER 4 -0.217 -2.082 -4.546 22 HB3 SER 4 1HB SER 4 -0.020 -0.387 -4.114 23 HG SER 4 HG SER 4 2.192 -2.047 -4.712 24 H GLY 5 H GLY 5 1.616 -1.462 -0.333 25 HA2 GLY 5 2HA GLY 5 3.714 -0.675 0.543 26 HA3 GLY 5 1HA GLY 5 4.113 -0.039 -1.055 27 H CYS 6 H CYS 6 2.848 1.846 -1.799 28 HA CYS 6 HA CYS 6 1.030 3.410 -0.388 29 HB2 CYS 6 2HB CYS 6 2.722 5.016 0.768 30 HB3 CYS 6 1HB CYS 6 2.397 3.477 1.556 31 HG CYS 6 HG CYS 6 4.864 3.636 -0.335 32 H SER 7 H SER 7 0.479 4.674 -2.173 33 HA SER 7 HA SER 7 2.218 6.685 -3.263 34 HB2 SER 7 2HB SER 7 3.042 4.329 -4.116 35 HB3 SER 7 1HB SER 7 1.625 4.412 -5.158 36 HG SER 7 HG SER 7 3.818 6.206 -5.008 37 H ARG 8 H ARG 8 -0.327 4.371 -3.944 38 HA ARG 8 HA ARG 8 -2.321 6.458 -4.137 39 HB2 ARG 8 2HB ARG 8 -2.997 5.365 -6.467 40 HB3 ARG 8 1HB ARG 8 -1.777 6.633 -6.410 41 HG2 ARG 8 2HG ARG 8 -0.746 4.987 -7.722 42 HG3 ARG 8 1HG ARG 8 -0.086 4.653 -6.125 43 HD2 ARG 8 2HD ARG 8 -2.651 3.298 -6.696 44 HD3 ARG 8 1HD ARG 8 -1.281 2.760 -7.682 45 HE ARG 8 HE ARG 8 -1.169 2.876 -4.691 46 HH11 ARG 8 1HH2 ARG 8 -1.483 0.661 -7.116 47 HH12 ARG 8 2HH2 ARG 8 -0.055 -0.249 -6.747 48 HH21 ARG 8 1HH1 ARG 8 1.157 2.072 -4.474 49 HH22 ARG 8 2HH1 ARG 8 1.439 0.551 -5.252 50 HA PRO 9 HA PRO 9 -3.393 2.284 -2.514 51 HB2 PRO 9 2HB PRO 9 -3.625 2.972 0.102 52 HB3 PRO 9 1HB PRO 9 -2.100 2.468 -0.631 53 HG2 PRO 9 2HG PRO 9 -3.018 5.118 0.170 54 HG3 PRO 9 1HG PRO 9 -1.376 4.492 -0.012 55 HD2 PRO 9 2HD PRO 9 -2.768 6.177 -1.798 56 HD3 PRO 9 1HD PRO 9 -1.202 5.389 -2.067 57 H GLY 10 H GLY 10 -4.934 1.931 -0.630 58 HA2 GLY 10 2HA GLY 10 -7.346 3.575 -0.645 59 HA3 GLY 10 1HA GLY 10 -7.515 1.886 -1.206 Start of MODEL 10 1 H1 MET 1 H MET 1 -5.238 2.873 0.828 2 HA MET 1 HA MET 1 -5.043 2.957 3.116 3 HB2 MET 1 2HB MET 1 -7.400 1.980 3.267 4 HB3 MET 1 1HB MET 1 -6.646 0.385 3.206 5 HG2 MET 1 2HG MET 1 -6.583 0.580 5.472 6 HG3 MET 1 1HG MET 1 -5.167 1.587 5.165 7 HE1 MET 1 3HE MET 1 -6.291 2.029 7.789 8 HE2 MET 1 1HE MET 1 -6.562 3.775 7.881 9 HE3 MET 1 2HE MET 1 -5.132 3.144 7.070 10 H ASP 2 H ASP 2 -2.898 2.675 2.664 11 HA ASP 2 HA ASP 2 -0.839 1.559 2.361 12 HB2 ASP 2 2HB ASP 2 -0.417 0.105 4.268 13 HB3 ASP 2 1HB ASP 2 -1.475 1.412 4.798 14 H CYS 3 H CYS 3 -1.869 0.815 0.191 15 HA CYS 3 HA CYS 3 -2.362 -2.122 0.076 16 HB2 CYS 3 2HB CYS 3 -2.991 0.297 -1.481 17 HB3 CYS 3 1HB CYS 3 -2.506 -1.075 -2.476 18 HG CYS 3 HG CYS 3 -5.195 -0.849 -1.417 19 H SER 4 H SER 4 -1.321 -2.934 -2.178 20 HA SER 4 HA SER 4 1.505 -3.116 -1.716 21 HB2 SER 4 2HB SER 4 0.245 -4.877 -2.743 22 HB3 SER 4 1HB SER 4 -0.378 -3.790 -3.982 23 HG SER 4 HG SER 4 1.557 -3.787 -4.968 24 H GLY 5 H GLY 5 1.363 -0.462 -1.724 25 HA2 GLY 5 2HA GLY 5 3.156 0.573 -3.504 26 HA3 GLY 5 1HA GLY 5 1.645 0.681 -4.410 27 H CYS 6 H CYS 6 2.867 1.456 -1.130 28 HA CYS 6 HA CYS 6 0.916 3.311 -0.350 29 HB2 CYS 6 2HB CYS 6 2.877 4.308 0.944 30 HB3 CYS 6 1HB CYS 6 2.587 2.583 1.170 31 HG CYS 6 HG CYS 6 4.865 2.165 0.302 32 H SER 7 H SER 7 0.325 4.506 -2.233 33 HA SER 7 HA SER 7 1.632 7.053 -2.606 34 HB2 SER 7 2HB SER 7 2.971 5.147 -3.895 35 HB3 SER 7 1HB SER 7 1.647 5.286 -5.047 36 HG SER 7 HG SER 7 3.086 6.775 -5.715 37 H ARG 8 H ARG 8 -0.277 4.506 -4.090 38 HA ARG 8 HA ARG 8 -2.594 6.314 -4.170 39 HB2 ARG 8 2HB ARG 8 -2.944 4.800 -6.456 40 HB3 ARG 8 1HB ARG 8 -2.298 6.438 -6.452 41 HG2 ARG 8 2HG ARG 8 -0.770 5.063 -7.715 42 HG3 ARG 8 1HG ARG 8 0.009 5.429 -6.174 43 HD2 ARG 8 2HD ARG 8 -1.356 3.126 -5.551 44 HD3 ARG 8 1HD ARG 8 -0.896 2.829 -7.239 45 HE ARG 8 HE ARG 8 1.034 3.522 -5.060 46 HH11 ARG 8 1HH2 ARG 8 0.220 1.313 -7.440 47 HH12 ARG 8 2HH2 ARG 8 1.814 1.165 -8.102 48 HH21 ARG 8 1HH1 ARG 8 3.123 3.778 -6.236 49 HH22 ARG 8 2HH1 ARG 8 3.455 2.560 -7.422 50 HA PRO 9 HA PRO 9 -3.058 2.100 -2.313 51 HB2 PRO 9 2HB PRO 9 -3.648 2.931 0.206 52 HB3 PRO 9 1HB PRO 9 -1.996 2.655 -0.357 53 HG2 PRO 9 2HG PRO 9 -3.480 5.168 0.004 54 HG3 PRO 9 1HG PRO 9 -1.758 4.826 0.215 55 HD2 PRO 9 2HD PRO 9 -2.862 6.131 -1.951 56 HD3 PRO 9 1HD PRO 9 -1.281 5.326 -1.942 57 H GLY 10 H GLY 10 -4.689 1.613 -0.543 58 HA2 GLY 10 2HA GLY 10 -7.329 2.810 -0.885 59 HA3 GLY 10 1HA GLY 10 -7.162 1.084 -1.319 Start of MODEL 11 1 H1 MET 1 H MET 1 -5.167 2.524 0.473 2 HA MET 1 HA MET 1 -5.295 2.686 2.756 3 HB2 MET 1 2HB MET 1 -7.505 1.192 2.356 4 HB3 MET 1 1HB MET 1 -6.470 -0.041 3.077 5 HG2 MET 1 2HG MET 1 -6.140 2.307 4.633 6 HG3 MET 1 1HG MET 1 -7.874 2.105 4.381 7 HE1 MET 1 3HE MET 1 -4.684 -0.464 5.257 8 HE2 MET 1 1HE MET 1 -4.993 -0.075 6.955 9 HE3 MET 1 2HE MET 1 -4.747 1.217 5.782 10 H ASP 2 H ASP 2 -3.050 2.377 1.843 11 HA ASP 2 HA ASP 2 -0.942 1.274 1.822 12 HB2 ASP 2 2HB ASP 2 -2.226 1.088 4.538 13 HB3 ASP 2 1HB ASP 2 -0.625 0.392 4.286 14 H CYS 3 H CYS 3 -2.471 -0.434 0.392 15 HA CYS 3 HA CYS 3 -1.859 -3.095 1.591 16 HB2 CYS 3 2HB CYS 3 -4.375 -1.909 0.773 17 HB3 CYS 3 1HB CYS 3 -4.065 -3.414 -0.094 18 HG CYS 3 HG CYS 3 -5.207 -4.031 2.185 19 H SER 4 H SER 4 -1.342 -1.030 -0.919 20 HA SER 4 HA SER 4 0.310 -2.759 -2.412 21 HB2 SER 4 2HB SER 4 -1.544 -4.078 -2.942 22 HB3 SER 4 1HB SER 4 -2.617 -2.685 -3.052 23 HG SER 4 HG SER 4 -1.901 -3.692 -5.098 24 H GLY 5 H GLY 5 0.820 -0.170 -1.888 25 HA2 GLY 5 2HA GLY 5 1.179 1.050 -4.427 26 HA3 GLY 5 1HA GLY 5 -0.252 1.768 -3.689 27 H CYS 6 H CYS 6 0.353 2.073 -1.086 28 HA CYS 6 HA CYS 6 1.537 3.489 0.391 29 HB2 CYS 6 2HB CYS 6 3.293 1.662 -0.883 30 HB3 CYS 6 1HB CYS 6 4.132 3.212 -0.863 31 HG CYS 6 HG CYS 6 3.985 3.262 1.707 32 H SER 7 H SER 7 0.532 4.446 -2.310 33 HA SER 7 HA SER 7 1.611 7.146 -2.263 34 HB2 SER 7 2HB SER 7 3.150 5.383 -3.643 35 HB3 SER 7 1HB SER 7 1.954 5.738 -4.887 36 HG SER 7 HG SER 7 3.492 7.637 -3.430 37 H ARG 8 H ARG 8 0.096 4.597 -4.145 38 HA ARG 8 HA ARG 8 -2.364 6.218 -4.326 39 HB2 ARG 8 2HB ARG 8 -2.643 5.116 -6.622 40 HB3 ARG 8 1HB ARG 8 -1.319 6.278 -6.525 41 HG2 ARG 8 2HG ARG 8 -0.532 3.565 -5.730 42 HG3 ARG 8 1HG ARG 8 -1.081 3.668 -7.404 43 HD2 ARG 8 2HD ARG 8 0.705 4.968 -8.044 44 HD3 ARG 8 1HD ARG 8 0.759 5.829 -6.493 45 HE ARG 8 HE ARG 8 1.753 3.729 -5.515 46 HH11 ARG 8 1HH1 ARG 8 2.677 4.986 -8.473 47 HH12 ARG 8 2HH1 ARG 8 3.594 3.607 -8.979 48 HH21 ARG 8 1HH2 ARG 8 2.535 1.608 -6.350 49 HH22 ARG 8 2HH2 ARG 8 3.514 1.694 -7.777 50 HA PRO 9 HA PRO 9 -2.507 2.000 -2.326 51 HB2 PRO 9 2HB PRO 9 -3.548 2.856 0.039 52 HB3 PRO 9 1HB PRO 9 -1.811 2.775 -0.283 53 HG2 PRO 9 2HG PRO 9 -3.656 5.089 -0.400 54 HG3 PRO 9 1HG PRO 9 -2.002 4.992 0.223 55 HD2 PRO 9 2HD PRO 9 -2.588 6.067 -2.183 56 HD3 PRO 9 1HD PRO 9 -1.063 5.219 -1.854 57 H GLY 10 H GLY 10 -4.271 1.348 -0.767 58 HA2 GLY 10 2HA GLY 10 -6.984 2.125 -1.512 59 HA3 GLY 10 1HA GLY 10 -6.512 0.435 -1.842