*HEADER CHAPERONE 03-AUG-12 SMS21024 *TITLE MDCSGCSRPG CYCLIC PEPTIDE BOUND TO CU(I) FROM ACIDIC CONDITIONS *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 13 *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 1.797 0.040 5.416 2 HA MET 1 HA MET 1 0.201 0.281 7.026 3 HB2 MET 1 2HB MET 1 2.208 1.371 8.366 4 HB3 MET 1 1HB MET 1 1.399 2.880 7.940 5 HG2 MET 1 2HG MET 1 0.234 2.482 9.867 6 HG3 MET 1 1HG MET 1 -0.725 1.438 8.817 7 HE1 MET 1 3HE MET 1 -0.458 0.628 12.231 8 HE2 MET 1 1HE MET 1 -0.964 -0.902 11.502 9 HE3 MET 1 2HE MET 1 -1.520 0.626 10.825 10 H ASP 2 H ASP 2 -0.671 0.632 4.797 11 HA ASP 2 HA ASP 2 -2.148 1.778 3.366 12 HB2 ASP 2 2HB ASP 2 -3.338 2.023 5.503 13 HB3 ASP 2 1HB ASP 2 -2.378 3.449 5.895 14 H CYS 3 H CYS 3 -0.551 2.556 1.892 15 HA CYS 3 HA CYS 3 -0.421 5.336 1.450 16 HB2 CYS 3 2HB CYS 3 2.057 5.615 2.151 17 HB3 CYS 3 1HB CYS 3 0.818 5.649 3.432 18 HG CYS 3 HG CYS 3 1.999 2.853 2.920 19 H SER 4 H SER 4 0.213 5.583 -0.588 20 HA SER 4 HA SER 4 0.760 4.747 -2.778 21 HB2 SER 4 2HB SER 4 2.516 6.233 -1.985 22 HB3 SER 4 1HB SER 4 3.286 4.909 -1.114 23 HG SER 4 HG SER 4 4.353 4.741 -2.936 24 H GLY 5 H GLY 5 -0.315 2.493 -2.055 25 HA2 GLY 5 2HA GLY 5 1.099 0.403 -3.235 26 HA3 GLY 5 1HA GLY 5 1.545 0.329 -1.509 27 H CYS 6 H CYS 6 -0.669 0.766 -0.118 28 HA CYS 6 HA CYS 6 -2.556 -0.457 0.664 29 HB2 CYS 6 2HB CYS 6 -3.042 1.128 -1.543 30 HB3 CYS 6 1HB CYS 6 -3.735 -0.441 -2.036 31 HG CYS 6 HG CYS 6 -5.130 -0.358 0.264 32 H SER 7 H SER 7 -0.313 -2.000 -0.602 33 HA SER 7 HA SER 7 -1.610 -4.601 -0.802 34 HB2 SER 7 2HB SER 7 -1.829 -3.664 -3.099 35 HB3 SER 7 1HB SER 7 -0.105 -3.312 -3.118 36 HG SER 7 HG SER 7 -1.424 -5.814 -3.089 37 H ARG 8 H ARG 8 1.215 -2.582 -1.398 38 HA ARG 8 HA ARG 8 2.735 -4.282 0.450 39 HB2 ARG 8 2HB ARG 8 4.773 -3.365 -0.969 40 HB3 ARG 8 1HB ARG 8 3.890 -4.789 -1.505 41 HG2 ARG 8 2HG ARG 8 2.548 -2.463 -2.507 42 HG3 ARG 8 1HG ARG 8 4.262 -2.344 -2.893 43 HD2 ARG 8 2HD ARG 8 3.252 -3.606 -4.672 44 HD3 ARG 8 1HD ARG 8 4.117 -4.777 -3.657 45 HE ARG 8 HE ARG 8 1.384 -4.331 -2.781 46 HH11 ARG 8 1HH1 ARG 8 1.954 -5.302 -5.793 47 HH12 ARG 8 2HH1 ARG 8 1.559 -6.977 -5.593 48 HH21 ARG 8 1HH2 ARG 8 1.518 -6.824 -2.129 49 HH22 ARG 8 2HH2 ARG 8 1.314 -7.838 -3.518 50 HA PRO 9 HA PRO 9 2.066 0.218 1.528 51 HB2 PRO 9 2HB PRO 9 0.955 -0.271 3.973 52 HB3 PRO 9 1HB PRO 9 0.002 -0.155 2.462 53 HG2 PRO 9 2HG PRO 9 1.028 -2.554 3.891 54 HG3 PRO 9 1HG PRO 9 -0.561 -2.264 3.165 55 HD2 PRO 9 2HD PRO 9 1.286 -3.756 1.930 56 HD3 PRO 9 1HD PRO 9 0.191 -2.685 1.026 57 H GLY 10 H GLY 10 2.248 1.027 3.835 58 HA2 GLY 10 2HA GLY 10 4.513 -0.001 5.361 59 HA3 GLY 10 1HA GLY 10 4.696 1.646 4.644 Start of MODEL 2 1 H1 MET 1 H MET 1 2.068 1.974 5.074 2 HA MET 1 HA MET 1 0.570 0.471 6.888 3 HB2 MET 1 2HB MET 1 2.154 1.749 8.365 4 HB3 MET 1 1HB MET 1 1.440 3.238 7.746 5 HG2 MET 1 2HG MET 1 -0.822 2.044 8.502 6 HG3 MET 1 1HG MET 1 0.270 1.205 9.603 7 HE1 MET 1 3HE MET 1 -1.410 4.584 8.602 8 HE2 MET 1 1HE MET 1 0.238 4.660 7.963 9 HE3 MET 1 2HE MET 1 -0.264 5.755 9.249 10 H ASP 2 H ASP 2 -0.463 0.650 4.710 11 HA ASP 2 HA ASP 2 -2.379 1.378 3.522 12 HB2 ASP 2 2HB ASP 2 -2.943 2.067 5.990 13 HB3 ASP 2 1HB ASP 2 -2.545 3.698 5.449 14 H CYS 3 H CYS 3 -0.710 1.916 1.880 15 HA CYS 3 HA CYS 3 -0.004 4.806 1.657 16 HB2 CYS 3 2HB CYS 3 1.586 3.998 0.002 17 HB3 CYS 3 1HB CYS 3 1.679 2.927 1.426 18 HG CYS 3 HG CYS 3 0.349 1.124 0.132 19 H SER 4 H SER 4 -0.115 5.577 -0.720 20 HA SER 4 HA SER 4 -2.859 5.596 -1.560 21 HB2 SER 4 2HB SER 4 -1.415 7.457 -1.944 22 HB3 SER 4 1HB SER 4 -0.205 6.446 -2.727 23 HG SER 4 HG SER 4 -1.343 7.441 -4.342 24 H GLY 5 H GLY 5 -2.528 2.937 -1.506 25 HA2 GLY 5 2HA GLY 5 -3.095 2.050 -4.150 26 HA3 GLY 5 1HA GLY 5 -1.388 1.671 -3.795 27 H CYS 6 H CYS 6 -1.909 1.274 -0.918 28 HA CYS 6 HA CYS 6 -2.344 -0.590 0.484 29 HB2 CYS 6 2HB CYS 6 -4.835 -0.897 -1.202 30 HB3 CYS 6 1HB CYS 6 -4.639 -1.132 0.554 31 HG CYS 6 HG CYS 6 -4.129 1.761 -0.337 32 H SER 7 H SER 7 -0.793 -2.135 -0.238 33 HA SER 7 HA SER 7 -1.703 -4.548 -1.455 34 HB2 SER 7 2HB SER 7 -1.506 -2.597 -3.287 35 HB3 SER 7 1HB SER 7 0.190 -3.067 -3.235 36 HG SER 7 HG SER 7 -1.540 -4.210 -4.672 37 H ARG 8 H ARG 8 0.941 -2.275 -1.106 38 HA ARG 8 HA ARG 8 2.422 -4.177 0.525 39 HB2 ARG 8 2HB ARG 8 4.449 -3.988 -0.918 40 HB3 ARG 8 1HB ARG 8 3.099 -4.690 -1.811 41 HG2 ARG 8 2HG ARG 8 3.283 -1.731 -1.884 42 HG3 ARG 8 1HG ARG 8 4.564 -2.598 -2.732 43 HD2 ARG 8 2HD ARG 8 3.153 -3.178 -4.411 44 HD3 ARG 8 1HD ARG 8 1.930 -3.757 -3.261 45 HE ARG 8 HE ARG 8 1.117 -1.451 -3.048 46 HH11 ARG 8 1HH2 ARG 8 1.272 -2.090 -6.060 47 HH12 ARG 8 2HH2 ARG 8 1.948 -0.614 -6.663 48 HH21 ARG 8 1HH1 ARG 8 2.976 0.498 -3.543 49 HH22 ARG 8 2HH1 ARG 8 2.913 0.851 -5.238 50 HA PRO 9 HA PRO 9 2.596 0.344 1.520 51 HB2 PRO 9 2HB PRO 9 1.173 0.240 3.833 52 HB3 PRO 9 1HB PRO 9 0.416 0.484 2.225 53 HG2 PRO 9 2HG PRO 9 0.522 -1.890 3.938 54 HG3 PRO 9 1HG PRO 9 -0.685 -1.402 2.745 55 HD2 PRO 9 2HD PRO 9 1.284 -3.362 2.409 56 HD3 PRO 9 1HD PRO 9 0.295 -2.634 1.129 57 H GLY 10 H GLY 10 2.729 1.208 3.761 58 HA2 GLY 10 2HA GLY 10 4.829 -0.197 5.307 59 HA3 GLY 10 1HA GLY 10 4.697 1.603 5.182 Start of MODEL 3 1 H1 MET 1 H MET 1 2.063 1.957 5.064 2 HA MET 1 HA MET 1 0.552 0.444 6.849 3 HB2 MET 1 2HB MET 1 2.158 1.701 8.341 4 HB3 MET 1 1HB MET 1 1.405 3.192 7.777 5 HG2 MET 1 2HG MET 1 -0.286 2.949 9.249 6 HG3 MET 1 1HG MET 1 -0.637 1.337 8.626 7 HE1 MET 1 3HE MET 1 0.170 -1.011 10.971 8 HE2 MET 1 1HE MET 1 1.437 -0.929 9.739 9 HE3 MET 1 2HE MET 1 -0.230 -0.535 9.323 10 H ASP 2 H ASP 2 -0.524 0.648 4.718 11 HA ASP 2 HA ASP 2 -2.430 1.427 3.546 12 HB2 ASP 2 2HB ASP 2 -2.917 2.152 6.039 13 HB3 ASP 2 1HB ASP 2 -2.535 3.768 5.446 14 H CYS 3 H CYS 3 -0.713 1.921 1.915 15 HA CYS 3 HA CYS 3 0.017 4.804 1.675 16 HB2 CYS 3 2HB CYS 3 1.200 2.246 1.083 17 HB3 CYS 3 1HB CYS 3 1.049 3.180 -0.432 18 HG CYS 3 HG CYS 3 2.200 4.876 1.824 19 H SER 4 H SER 4 -0.028 5.532 -0.723 20 HA SER 4 HA SER 4 -2.753 5.580 -1.615 21 HB2 SER 4 2HB SER 4 -1.301 7.415 -2.021 22 HB3 SER 4 1HB SER 4 -0.060 6.378 -2.717 23 HG SER 4 HG SER 4 -1.131 7.342 -4.404 24 H GLY 5 H GLY 5 -2.473 2.916 -1.509 25 HA2 GLY 5 2HA GLY 5 -3.010 1.994 -4.147 26 HA3 GLY 5 1HA GLY 5 -1.314 1.591 -3.756 27 H CYS 6 H CYS 6 -1.843 1.230 -0.898 28 HA CYS 6 HA CYS 6 -2.348 -0.587 0.537 29 HB2 CYS 6 2HB CYS 6 -4.818 -0.857 -1.184 30 HB3 CYS 6 1HB CYS 6 -4.654 -1.102 0.574 31 HG CYS 6 HG CYS 6 -5.608 1.403 -0.469 32 H SER 7 H SER 7 -0.781 -2.139 -0.196 33 HA SER 7 HA SER 7 -1.724 -4.588 -1.308 34 HB2 SER 7 2HB SER 7 -1.535 -2.667 -3.203 35 HB3 SER 7 1HB SER 7 0.135 -3.222 -3.196 36 HG SER 7 HG SER 7 -0.749 -5.378 -3.436 37 H ARG 8 H ARG 8 0.928 -2.307 -1.101 38 HA ARG 8 HA ARG 8 2.451 -4.181 0.531 39 HB2 ARG 8 2HB ARG 8 4.448 -3.970 -0.952 40 HB3 ARG 8 1HB ARG 8 3.091 -4.698 -1.812 41 HG2 ARG 8 2HG ARG 8 3.214 -1.739 -1.907 42 HG3 ARG 8 1HG ARG 8 4.502 -2.581 -2.770 43 HD2 ARG 8 2HD ARG 8 3.079 -3.169 -4.433 44 HD3 ARG 8 1HD ARG 8 1.917 -3.832 -3.267 45 HE ARG 8 HE ARG 8 1.314 -1.336 -2.854 46 HH11 ARG 8 1HH2 ARG 8 3.325 -1.492 -5.486 47 HH12 ARG 8 2HH2 ARG 8 2.217 -0.798 -6.621 48 HH21 ARG 8 1HH1 ARG 8 -0.491 -0.925 -4.461 49 HH22 ARG 8 2HH1 ARG 8 0.057 -0.476 -6.041 50 HA PRO 9 HA PRO 9 2.628 0.342 1.505 51 HB2 PRO 9 2HB PRO 9 1.186 0.263 3.806 52 HB3 PRO 9 1HB PRO 9 0.442 0.498 2.192 53 HG2 PRO 9 2HG PRO 9 0.503 -1.852 3.931 54 HG3 PRO 9 1HG PRO 9 -0.670 -1.381 2.698 55 HD2 PRO 9 2HD PRO 9 1.328 -3.343 2.457 56 HD3 PRO 9 1HD PRO 9 0.332 -2.676 1.149 57 H GLY 10 H GLY 10 2.748 1.215 3.751 58 HA2 GLY 10 2HA GLY 10 4.836 -0.195 5.307 59 HA3 GLY 10 1HA GLY 10 4.700 1.604 5.191 Start of MODEL 4 1 H1 MET 1 H MET 1 2.028 1.928 5.013 2 HA MET 1 HA MET 1 0.516 0.414 6.779 3 HB2 MET 1 2HB MET 1 2.084 1.507 8.358 4 HB3 MET 1 1HB MET 1 1.544 3.080 7.772 5 HG2 MET 1 2HG MET 1 -0.133 3.040 9.279 6 HG3 MET 1 1HG MET 1 -0.792 1.619 8.468 7 HE1 MET 1 3HE MET 1 -1.744 0.744 11.098 8 HE2 MET 1 1HE MET 1 -1.209 2.424 11.236 9 HE3 MET 1 2HE MET 1 -0.696 1.231 12.427 10 H ASP 2 H ASP 2 -0.619 0.695 4.705 11 HA ASP 2 HA ASP 2 -2.388 1.600 3.446 12 HB2 ASP 2 2HB ASP 2 -3.351 1.709 5.736 13 HB3 ASP 2 1HB ASP 2 -2.654 3.317 5.938 14 H CYS 3 H CYS 3 0.092 2.596 2.730 15 HA CYS 3 HA CYS 3 -0.608 5.390 1.967 16 HB2 CYS 3 2HB CYS 3 2.131 4.611 2.985 17 HB3 CYS 3 1HB CYS 3 1.477 6.250 2.723 18 HG CYS 3 HG CYS 3 0.333 6.156 4.939 19 H SER 4 H SER 4 -0.183 5.721 -0.123 20 HA SER 4 HA SER 4 0.272 4.991 -2.364 21 HB2 SER 4 2HB SER 4 1.966 6.603 -1.592 22 HB3 SER 4 1HB SER 4 2.936 5.283 -0.944 23 HG SER 4 HG SER 4 3.134 6.246 -3.305 24 H GLY 5 H GLY 5 -0.458 2.629 -1.196 25 HA2 GLY 5 2HA GLY 5 1.190 0.713 -2.622 26 HA3 GLY 5 1HA GLY 5 1.395 0.572 -0.854 27 H CYS 6 H CYS 6 -1.014 0.868 0.208 28 HA CYS 6 HA CYS 6 -2.895 -0.519 0.702 29 HB2 CYS 6 2HB CYS 6 -3.157 1.211 -1.482 30 HB3 CYS 6 1HB CYS 6 -3.877 -0.324 -2.038 31 HG CYS 6 HG CYS 6 -5.721 1.040 -0.729 32 H SER 7 H SER 7 -0.511 -1.944 -0.409 33 HA SER 7 HA SER 7 -1.742 -4.520 -0.981 34 HB2 SER 7 2HB SER 7 -1.589 -2.979 -3.150 35 HB3 SER 7 1HB SER 7 0.113 -3.426 -3.087 36 HG SER 7 HG SER 7 -1.584 -4.814 -4.257 37 H ARG 8 H ARG 8 1.085 -2.456 -1.272 38 HA ARG 8 HA ARG 8 2.540 -4.252 0.536 39 HB2 ARG 8 2HB ARG 8 4.556 -3.464 -1.129 40 HB3 ARG 8 1HB ARG 8 3.666 -4.967 -1.353 41 HG2 ARG 8 2HG ARG 8 3.690 -3.814 -3.472 42 HG3 ARG 8 1HG ARG 8 2.054 -3.697 -2.827 43 HD2 ARG 8 2HD ARG 8 3.011 -1.442 -1.761 44 HD3 ARG 8 1HD ARG 8 4.119 -1.554 -3.141 45 HE ARG 8 HE ARG 8 1.207 -1.165 -3.302 46 HH11 ARG 8 1HH2 ARG 8 3.729 -0.113 -4.917 47 HH12 ARG 8 2HH2 ARG 8 3.322 -0.731 -6.483 48 HH21 ARG 8 1HH1 ARG 8 0.838 -2.839 -5.298 49 HH22 ARG 8 2HH1 ARG 8 1.685 -2.274 -6.699 50 HA PRO 9 HA PRO 9 2.639 0.300 1.453 51 HB2 PRO 9 2HB PRO 9 1.184 0.221 3.748 52 HB3 PRO 9 1HB PRO 9 0.443 0.431 2.127 53 HG2 PRO 9 2HG PRO 9 0.582 -1.927 3.872 54 HG3 PRO 9 1HG PRO 9 -0.648 -1.454 2.697 55 HD2 PRO 9 2HD PRO 9 1.293 -3.412 2.327 56 HD3 PRO 9 1HD PRO 9 0.335 -2.643 1.049 57 H GLY 10 H GLY 10 2.736 1.188 3.705 58 HA2 GLY 10 2HA GLY 10 4.830 -0.194 5.272 59 HA3 GLY 10 1HA GLY 10 4.680 1.603 5.143 Start of MODEL 5 1 H1 MET 1 H MET 1 2.031 1.932 5.017 2 HA MET 1 HA MET 1 0.539 0.414 6.802 3 HB2 MET 1 2HB MET 1 2.136 1.629 8.314 4 HB3 MET 1 1HB MET 1 1.424 3.143 7.755 5 HG2 MET 1 2HG MET 1 -0.780 1.597 8.496 6 HG3 MET 1 1HG MET 1 0.418 1.256 9.745 7 HE1 MET 1 3HE MET 1 1.545 4.821 10.776 8 HE2 MET 1 1HE MET 1 2.177 3.439 9.868 9 HE3 MET 1 2HE MET 1 1.428 3.194 11.443 10 H ASP 2 H ASP 2 -0.490 0.686 4.623 11 HA ASP 2 HA ASP 2 -2.234 1.555 3.299 12 HB2 ASP 2 2HB ASP 2 -3.395 1.414 5.449 13 HB3 ASP 2 1HB ASP 2 -2.725 2.969 5.942 14 H CYS 3 H CYS 3 -0.510 2.711 2.037 15 HA CYS 3 HA CYS 3 -1.127 5.540 1.810 16 HB2 CYS 3 2HB CYS 3 1.317 6.186 2.315 17 HB3 CYS 3 1HB CYS 3 0.265 5.807 3.705 18 HG CYS 3 HG CYS 3 2.771 4.452 3.383 19 H SER 4 H SER 4 -0.737 6.154 -0.217 20 HA SER 4 HA SER 4 -0.308 5.722 -2.542 21 HB2 SER 4 2HB SER 4 1.342 7.286 -1.673 22 HB3 SER 4 1HB SER 4 2.339 5.957 -1.086 23 HG SER 4 HG SER 4 1.635 6.459 -3.795 24 H GLY 5 H GLY 5 -0.984 3.209 -1.813 25 HA2 GLY 5 2HA GLY 5 -0.023 1.390 -3.494 26 HA3 GLY 5 1HA GLY 5 1.350 1.447 -2.358 27 H CYS 6 H CYS 6 -2.234 1.145 -2.220 28 HA CYS 6 HA CYS 6 -2.151 -0.317 0.299 29 HB2 CYS 6 2HB CYS 6 -4.346 -0.249 -1.780 30 HB3 CYS 6 1HB CYS 6 -4.509 -0.460 -0.017 31 HG CYS 6 HG CYS 6 -4.760 2.151 -1.208 32 H SER 7 H SER 7 -0.576 -1.967 -0.403 33 HA SER 7 HA SER 7 -1.752 -4.478 -1.136 34 HB2 SER 7 2HB SER 7 -1.450 -2.885 -3.282 35 HB3 SER 7 1HB SER 7 0.204 -3.477 -3.173 36 HG SER 7 HG SER 7 -2.034 -5.205 -3.085 37 H ARG 8 H ARG 8 1.079 -2.410 -1.252 38 HA ARG 8 HA ARG 8 2.469 -4.236 0.573 39 HB2 ARG 8 2HB ARG 8 4.536 -3.486 -1.061 40 HB3 ARG 8 1HB ARG 8 3.646 -4.991 -1.265 41 HG2 ARG 8 2HG ARG 8 3.723 -3.876 -3.412 42 HG3 ARG 8 1HG ARG 8 2.071 -3.762 -2.806 43 HD2 ARG 8 2HD ARG 8 3.059 -1.482 -1.750 44 HD3 ARG 8 1HD ARG 8 4.094 -1.608 -3.186 45 HE ARG 8 HE ARG 8 1.121 -1.865 -3.411 46 HH11 ARG 8 1HH1 ARG 8 2.877 0.791 -3.490 47 HH12 ARG 8 2HH1 ARG 8 2.821 1.091 -5.195 48 HH21 ARG 8 1HH2 ARG 8 1.592 -2.055 -5.978 49 HH22 ARG 8 2HH2 ARG 8 2.094 -0.520 -6.603 50 HA PRO 9 HA PRO 9 2.637 0.313 1.465 51 HB2 PRO 9 2HB PRO 9 1.181 0.255 3.760 52 HB3 PRO 9 1HB PRO 9 0.443 0.474 2.139 53 HG2 PRO 9 2HG PRO 9 0.550 -1.885 3.886 54 HG3 PRO 9 1HG PRO 9 -0.672 -1.397 2.705 55 HD2 PRO 9 2HD PRO 9 1.245 -3.381 2.343 56 HD3 PRO 9 1HD PRO 9 0.302 -2.601 1.059 57 H GLY 10 H GLY 10 2.747 1.211 3.708 58 HA2 GLY 10 2HA GLY 10 4.835 -0.184 5.275 59 HA3 GLY 10 1HA GLY 10 4.686 1.614 5.153 Start of MODEL 6 1 H1 MET 1 H MET 1 2.033 1.931 5.016 2 HA MET 1 HA MET 1 0.537 0.413 6.796 3 HB2 MET 1 2HB MET 1 2.244 1.792 8.189 4 HB3 MET 1 1HB MET 1 1.203 3.164 7.810 5 HG2 MET 1 2HG MET 1 0.208 0.607 9.102 6 HG3 MET 1 1HG MET 1 0.659 2.050 10.010 7 HE1 MET 1 3HE MET 1 -3.204 0.874 8.956 8 HE2 MET 1 1HE MET 1 -1.657 0.017 8.924 9 HE3 MET 1 2HE MET 1 -2.346 0.655 7.433 10 H ASP 2 H ASP 2 -0.514 0.676 4.636 11 HA ASP 2 HA ASP 2 -2.257 1.556 3.312 12 HB2 ASP 2 2HB ASP 2 -3.317 1.459 5.566 13 HB3 ASP 2 1HB ASP 2 -2.744 3.096 5.888 14 H CYS 3 H CYS 3 -0.062 2.704 2.434 15 HA CYS 3 HA CYS 3 -0.775 5.586 2.172 16 HB2 CYS 3 2HB CYS 3 2.048 4.625 2.679 17 HB3 CYS 3 1HB CYS 3 1.429 6.297 2.732 18 HG CYS 3 HG CYS 3 1.070 4.167 4.959 19 H SER 4 H SER 4 -0.600 6.247 0.125 20 HA SER 4 HA SER 4 -0.529 5.799 -2.253 21 HB2 SER 4 2HB SER 4 1.177 7.405 -1.508 22 HB3 SER 4 1HB SER 4 2.301 6.083 -1.205 23 HG SER 4 HG SER 4 2.446 5.709 -3.351 24 H GLY 5 H GLY 5 -0.954 3.232 -1.379 25 HA2 GLY 5 2HA GLY 5 -0.031 1.529 -3.297 26 HA3 GLY 5 1HA GLY 5 1.328 1.535 -2.142 27 H CYS 6 H CYS 6 -2.242 1.131 -2.166 28 HA CYS 6 HA CYS 6 -2.220 -0.386 0.333 29 HB2 CYS 6 2HB CYS 6 -4.345 -0.265 -1.817 30 HB3 CYS 6 1HB CYS 6 -4.567 -0.555 -0.071 31 HG CYS 6 HG CYS 6 -4.828 2.098 -1.136 32 H SER 7 H SER 7 -0.600 -1.998 -0.390 33 HA SER 7 HA SER 7 -1.730 -4.497 -1.219 34 HB2 SER 7 2HB SER 7 -1.363 -2.792 -3.299 35 HB3 SER 7 1HB SER 7 0.254 -3.483 -3.202 36 HG SER 7 HG SER 7 -1.028 -5.571 -3.080 37 H ARG 8 H ARG 8 1.076 -2.396 -1.232 38 HA ARG 8 HA ARG 8 2.460 -4.236 0.576 39 HB2 ARG 8 2HB ARG 8 4.539 -3.494 -1.049 40 HB3 ARG 8 1HB ARG 8 3.644 -4.998 -1.254 41 HG2 ARG 8 2HG ARG 8 3.732 -3.892 -3.403 42 HG3 ARG 8 1HG ARG 8 2.079 -3.765 -2.804 43 HD2 ARG 8 2HD ARG 8 3.087 -1.488 -1.751 44 HD3 ARG 8 1HD ARG 8 4.110 -1.625 -3.193 45 HE ARG 8 HE ARG 8 1.130 -1.842 -3.381 46 HH11 ARG 8 1HH1 ARG 8 3.715 0.276 -3.772 47 HH12 ARG 8 2HH1 ARG 8 3.306 0.750 -5.386 48 HH21 ARG 8 1HH2 ARG 8 0.792 -1.611 -5.729 49 HH22 ARG 8 2HH2 ARG 8 1.652 -0.317 -6.494 50 HA PRO 9 HA PRO 9 2.639 0.313 1.465 51 HB2 PRO 9 2HB PRO 9 1.180 0.261 3.759 52 HB3 PRO 9 1HB PRO 9 0.445 0.475 2.137 53 HG2 PRO 9 2HG PRO 9 0.548 -1.879 3.888 54 HG3 PRO 9 1HG PRO 9 -0.671 -1.394 2.707 55 HD2 PRO 9 2HD PRO 9 1.245 -3.377 2.350 56 HD3 PRO 9 1HD PRO 9 0.303 -2.602 1.064 57 H GLY 10 H GLY 10 2.751 1.214 3.707 58 HA2 GLY 10 2HA GLY 10 4.837 -0.182 5.273 59 HA3 GLY 10 1HA GLY 10 4.687 1.615 5.154 Start of MODEL 7 1 H1 MET 1 H MET 1 1.825 0.071 5.518 2 HA MET 1 HA MET 1 0.246 0.376 7.147 3 HB2 MET 1 2HB MET 1 2.222 1.589 8.425 4 HB3 MET 1 1HB MET 1 1.412 3.054 7.869 5 HG2 MET 1 2HG MET 1 0.275 2.777 9.847 6 HG3 MET 1 1HG MET 1 -0.728 1.743 8.828 7 HE1 MET 1 3HE MET 1 -1.396 -0.478 11.019 8 HE2 MET 1 1HE MET 1 -0.669 -1.448 9.730 9 HE3 MET 1 2HE MET 1 -1.491 0.063 9.346 10 H ASP 2 H ASP 2 -0.530 0.557 4.839 11 HA ASP 2 HA ASP 2 -2.194 1.519 3.458 12 HB2 ASP 2 2HB ASP 2 -2.676 2.523 5.906 13 HB3 ASP 2 1HB ASP 2 -2.178 4.017 5.111 14 H CYS 3 H CYS 3 -0.887 1.841 1.662 15 HA CYS 3 HA CYS 3 0.477 4.509 1.428 16 HB2 CYS 3 2HB CYS 3 1.652 2.080 1.405 17 HB3 CYS 3 1HB CYS 3 1.195 2.192 -0.317 18 HG CYS 3 HG CYS 3 2.456 4.765 0.220 19 H SER 4 H SER 4 0.634 5.144 -0.960 20 HA SER 4 HA SER 4 -1.987 5.423 -2.066 21 HB2 SER 4 2HB SER 4 -0.269 7.038 -2.446 22 HB3 SER 4 1HB SER 4 0.843 5.814 -3.052 23 HG SER 4 HG SER 4 -0.676 5.504 -4.793 24 H GLY 5 H GLY 5 -2.282 2.863 -1.898 25 HA2 GLY 5 2HA GLY 5 -2.771 1.767 -4.384 26 HA3 GLY 5 1HA GLY 5 -1.076 1.313 -4.061 27 H CYS 6 H CYS 6 -1.763 1.261 -1.084 28 HA CYS 6 HA CYS 6 -2.188 -0.528 0.429 29 HB2 CYS 6 2HB CYS 6 -4.689 -0.806 -1.250 30 HB3 CYS 6 1HB CYS 6 -4.507 -0.999 0.512 31 HG CYS 6 HG CYS 6 -5.404 1.499 -0.598 32 H SER 7 H SER 7 -0.637 -2.101 -0.308 33 HA SER 7 HA SER 7 -1.633 -4.608 -1.278 34 HB2 SER 7 2HB SER 7 -1.529 -2.888 -3.291 35 HB3 SER 7 1HB SER 7 0.203 -3.190 -3.201 36 HG SER 7 HG SER 7 -0.107 -5.234 -3.802 37 H ARG 8 H ARG 8 1.033 -2.352 -1.268 38 HA ARG 8 HA ARG 8 2.592 -4.165 0.421 39 HB2 ARG 8 2HB ARG 8 4.623 -3.424 -1.029 40 HB3 ARG 8 1HB ARG 8 3.545 -4.639 -1.711 41 HG2 ARG 8 2HG ARG 8 3.665 -3.170 -3.492 42 HG3 ARG 8 1HG ARG 8 2.281 -2.486 -2.645 43 HD2 ARG 8 2HD ARG 8 4.836 -1.489 -1.614 44 HD3 ARG 8 1HD ARG 8 4.563 -1.085 -3.318 45 HE ARG 8 HE ARG 8 2.300 -0.663 -1.447 46 HH11 ARG 8 1HH2 ARG 8 2.788 0.424 -4.322 47 HH12 ARG 8 2HH2 ARG 8 3.069 2.096 -3.967 48 HH21 ARG 8 1HH1 ARG 8 3.553 1.567 -0.574 49 HH22 ARG 8 2HH1 ARG 8 3.501 2.743 -1.846 50 HA PRO 9 HA PRO 9 2.039 0.265 1.635 51 HB2 PRO 9 2HB PRO 9 0.970 -0.253 4.086 52 HB3 PRO 9 1HB PRO 9 -0.009 -0.102 2.595 53 HG2 PRO 9 2HG PRO 9 0.949 -2.517 4.017 54 HG3 PRO 9 1HG PRO 9 -0.600 -2.209 3.219 55 HD2 PRO 9 2HD PRO 9 1.375 -3.713 2.116 56 HD3 PRO 9 1HD PRO 9 0.203 -2.787 1.157 57 H GLY 10 H GLY 10 2.269 1.042 3.916 58 HA2 GLY 10 2HA GLY 10 4.513 -0.016 5.449 59 HA3 GLY 10 1HA GLY 10 4.746 1.614 4.707 Start of MODEL 8 1 H1 MET 1 H MET 1 1.802 0.047 5.429 2 HA MET 1 HA MET 1 0.207 0.300 7.041 3 HB2 MET 1 2HB MET 1 2.230 1.451 8.343 4 HB3 MET 1 1HB MET 1 1.348 2.922 7.936 5 HG2 MET 1 2HG MET 1 -0.188 0.636 9.104 6 HG3 MET 1 1HG MET 1 0.827 1.595 10.183 7 HE1 MET 1 3HE MET 1 -0.727 4.602 10.943 8 HE2 MET 1 1HE MET 1 0.416 3.276 11.195 9 HE3 MET 1 2HE MET 1 -1.275 3.084 11.650 10 H ASP 2 H ASP 2 -0.661 0.616 4.806 11 HA ASP 2 HA ASP 2 -2.143 1.735 3.357 12 HB2 ASP 2 2HB ASP 2 -3.109 2.059 5.728 13 HB3 ASP 2 1HB ASP 2 -2.443 3.691 5.648 14 H CYS 3 H CYS 3 0.301 2.346 2.558 15 HA CYS 3 HA CYS 3 0.171 5.272 2.008 16 HB2 CYS 3 2HB CYS 3 2.739 3.870 2.774 17 HB3 CYS 3 1HB CYS 3 2.424 5.623 2.673 18 HG CYS 3 HG CYS 3 2.271 4.956 5.201 19 H SER 4 H SER 4 0.533 5.654 -0.081 20 HA SER 4 HA SER 4 0.600 4.894 -2.390 21 HB2 SER 4 2HB SER 4 2.464 6.373 -1.724 22 HB3 SER 4 1HB SER 4 3.414 4.963 -1.266 23 HG SER 4 HG SER 4 3.938 4.783 -3.284 24 H GLY 5 H GLY 5 -0.208 2.541 -1.357 25 HA2 GLY 5 2HA GLY 5 1.217 0.592 -2.939 26 HA3 GLY 5 1HA GLY 5 1.572 0.374 -1.204 27 H CYS 6 H CYS 6 -0.749 0.764 0.070 28 HA CYS 6 HA CYS 6 -2.680 -0.500 0.656 29 HB2 CYS 6 2HB CYS 6 -2.986 1.163 -1.563 30 HB3 CYS 6 1HB CYS 6 -3.727 -0.377 -2.075 31 HG CYS 6 HG CYS 6 -5.543 1.010 -0.768 32 H SER 7 H SER 7 -0.351 -1.980 -0.519 33 HA SER 7 HA SER 7 -1.617 -4.580 -0.941 34 HB2 SER 7 2HB SER 7 -1.420 -3.092 -3.180 35 HB3 SER 7 1HB SER 7 0.249 -3.649 -3.108 36 HG SER 7 HG SER 7 -2.131 -5.091 -3.458 37 H ARG 8 H ARG 8 1.200 -2.544 -1.395 38 HA ARG 8 HA ARG 8 2.714 -4.273 0.447 39 HB2 ARG 8 2HB ARG 8 4.687 -3.219 -1.116 40 HB3 ARG 8 1HB ARG 8 3.933 -4.773 -1.464 41 HG2 ARG 8 2HG ARG 8 3.899 -3.486 -3.502 42 HG3 ARG 8 1HG ARG 8 2.247 -3.532 -2.889 43 HD2 ARG 8 2HD ARG 8 2.930 -1.289 -1.678 44 HD3 ARG 8 1HD ARG 8 4.179 -1.228 -2.937 45 HE ARG 8 HE ARG 8 1.256 -1.503 -3.543 46 HH11 ARG 8 1HH2 ARG 8 4.368 -1.346 -4.836 47 HH12 ARG 8 2HH2 ARG 8 3.990 -0.160 -6.040 48 HH21 ARG 8 1HH1 ARG 8 0.791 0.428 -4.839 49 HH22 ARG 8 2HH1 ARG 8 1.966 0.845 -6.042 50 HA PRO 9 HA PRO 9 2.074 0.221 1.545 51 HB2 PRO 9 2HB PRO 9 0.964 -0.265 3.989 52 HB3 PRO 9 1HB PRO 9 0.010 -0.149 2.481 53 HG2 PRO 9 2HG PRO 9 1.019 -2.545 3.920 54 HG3 PRO 9 1HG PRO 9 -0.561 -2.255 3.174 55 HD2 PRO 9 2HD PRO 9 1.319 -3.754 1.979 56 HD3 PRO 9 1HD PRO 9 0.205 -2.722 1.057 57 H GLY 10 H GLY 10 2.260 1.028 3.846 58 HA2 GLY 10 2HA GLY 10 4.516 -0.006 5.381 59 HA3 GLY 10 1HA GLY 10 4.710 1.637 4.658 Start of MODEL 9 1 H1 MET 1 H MET 1 1.819 0.060 5.532 2 HA MET 1 HA MET 1 0.235 0.370 7.152 3 HB2 MET 1 2HB MET 1 2.195 1.526 8.468 4 HB3 MET 1 1HB MET 1 1.471 3.024 7.881 5 HG2 MET 1 2HG MET 1 -0.735 2.199 8.840 6 HG3 MET 1 1HG MET 1 0.182 0.913 9.626 7 HE1 MET 1 3HE MET 1 0.019 4.560 8.827 8 HE2 MET 1 1HE MET 1 1.772 4.565 9.060 9 HE3 MET 1 2HE MET 1 0.728 5.423 10.190 10 H ASP 2 H ASP 2 -0.544 0.570 4.855 11 HA ASP 2 HA ASP 2 -2.225 1.551 3.503 12 HB2 ASP 2 2HB ASP 2 -2.611 2.667 5.924 13 HB3 ASP 2 1HB ASP 2 -2.077 4.107 5.055 14 H CYS 3 H CYS 3 -0.932 1.744 1.680 15 HA CYS 3 HA CYS 3 0.517 4.351 1.309 16 HB2 CYS 3 2HB CYS 3 1.091 1.490 0.525 17 HB3 CYS 3 1HB CYS 3 1.818 2.842 -0.385 18 HG CYS 3 HG CYS 3 2.794 3.667 2.002 19 H SER 4 H SER 4 0.692 4.850 -1.109 20 HA SER 4 HA SER 4 -1.918 5.132 -2.237 21 HB2 SER 4 2HB SER 4 -0.184 6.689 -2.719 22 HB3 SER 4 1HB SER 4 0.926 5.412 -3.206 23 HG SER 4 HG SER 4 -1.516 6.017 -4.528 24 H GLY 5 H GLY 5 -2.294 2.606 -1.935 25 HA2 GLY 5 2HA GLY 5 -2.811 1.372 -4.341 26 HA3 GLY 5 1HA GLY 5 -1.120 0.906 -4.007 27 H CYS 6 H CYS 6 -1.789 1.052 -1.027 28 HA CYS 6 HA CYS 6 -2.229 -0.630 0.597 29 HB2 CYS 6 2HB CYS 6 -4.737 -0.963 -1.058 30 HB3 CYS 6 1HB CYS 6 -4.552 -1.077 0.711 31 HG CYS 6 HG CYS 6 -5.415 1.381 -0.506 32 H SER 7 H SER 7 -0.601 -2.131 -0.305 33 HA SER 7 HA SER 7 -1.619 -4.751 -0.929 34 HB2 SER 7 2HB SER 7 -1.832 -3.416 -3.104 35 HB3 SER 7 1HB SER 7 -0.080 -3.258 -3.083 36 HG SER 7 HG SER 7 -0.731 -5.060 -4.313 37 H ARG 8 H ARG 8 0.974 -2.428 -1.259 38 HA ARG 8 HA ARG 8 2.717 -4.159 0.350 39 HB2 ARG 8 2HB ARG 8 3.440 -2.622 -2.160 40 HB3 ARG 8 1HB ARG 8 4.597 -3.506 -1.161 41 HG2 ARG 8 2HG ARG 8 4.047 -5.454 -2.137 42 HG3 ARG 8 1HG ARG 8 2.335 -5.187 -1.806 43 HD2 ARG 8 2HD ARG 8 3.915 -4.169 -4.181 44 HD3 ARG 8 1HD ARG 8 2.557 -5.308 -4.197 45 HE ARG 8 HE ARG 8 1.737 -2.894 -2.891 46 HH11 ARG 8 1HH2 ARG 8 1.779 -4.628 -5.807 47 HH12 ARG 8 2HH2 ARG 8 1.128 -3.341 -6.765 48 HH21 ARG 8 1HH1 ARG 8 1.233 -1.018 -4.192 49 HH22 ARG 8 2HH1 ARG 8 0.818 -1.297 -5.851 50 HA PRO 9 HA PRO 9 2.010 0.261 1.643 51 HB2 PRO 9 2HB PRO 9 0.964 -0.294 4.095 52 HB3 PRO 9 1HB PRO 9 -0.026 -0.154 2.611 53 HG2 PRO 9 2HG PRO 9 0.983 -2.557 4.015 54 HG3 PRO 9 1HG PRO 9 -0.572 -2.275 3.219 55 HD2 PRO 9 2HD PRO 9 1.442 -3.732 2.111 56 HD3 PRO 9 1HD PRO 9 0.237 -2.841 1.159 57 H GLY 10 H GLY 10 2.245 1.025 3.925 58 HA2 GLY 10 2HA GLY 10 4.506 -0.012 5.447 59 HA3 GLY 10 1HA GLY 10 4.728 1.618 4.700 Start of MODEL 10 1 H1 MET 1 H MET 1 2.073 1.957 5.055 2 HA MET 1 HA MET 1 0.542 0.452 6.829 3 HB2 MET 1 2HB MET 1 2.164 1.707 8.319 4 HB3 MET 1 1HB MET 1 1.385 3.194 7.777 5 HG2 MET 1 2HG MET 1 -0.738 1.536 8.541 6 HG3 MET 1 1HG MET 1 0.490 1.278 9.782 7 HE1 MET 1 3HE MET 1 -2.327 2.507 10.410 8 HE2 MET 1 1HE MET 1 -1.838 3.764 11.553 9 HE3 MET 1 2HE MET 1 -1.041 2.194 11.572 10 H ASP 2 H ASP 2 -0.594 0.637 4.761 11 HA ASP 2 HA ASP 2 -2.451 1.448 3.552 12 HB2 ASP 2 2HB ASP 2 -2.541 2.575 6.181 13 HB3 ASP 2 1HB ASP 2 -2.984 3.846 5.042 14 H CYS 3 H CYS 3 -0.697 1.961 1.953 15 HA CYS 3 HA CYS 3 -0.049 4.873 1.732 16 HB2 CYS 3 2HB CYS 3 1.427 2.521 1.482 17 HB3 CYS 3 1HB CYS 3 1.118 3.008 -0.207 18 HG CYS 3 HG CYS 3 2.064 5.363 1.477 19 H SER 4 H SER 4 0.068 5.529 -0.693 20 HA SER 4 HA SER 4 -2.584 5.471 -1.777 21 HB2 SER 4 2HB SER 4 -1.146 7.325 -2.147 22 HB3 SER 4 1HB SER 4 0.161 6.294 -2.718 23 HG SER 4 HG SER 4 -1.345 7.503 -4.280 24 H GLY 5 H GLY 5 -2.305 2.840 -1.567 25 HA2 GLY 5 2HA GLY 5 -2.585 1.811 -4.209 26 HA3 GLY 5 1HA GLY 5 -0.939 1.425 -3.632 27 H CYS 6 H CYS 6 -1.787 1.208 -0.824 28 HA CYS 6 HA CYS 6 -2.359 -0.602 0.604 29 HB2 CYS 6 2HB CYS 6 -4.788 -0.826 -1.166 30 HB3 CYS 6 1HB CYS 6 -4.678 -0.955 0.608 31 HG CYS 6 HG CYS 6 -3.946 1.834 -0.451 32 H SER 7 H SER 7 -0.734 -2.085 -0.265 33 HA SER 7 HA SER 7 -1.743 -4.585 -1.227 34 HB2 SER 7 2HB SER 7 -1.937 -3.480 -3.335 35 HB3 SER 7 1HB SER 7 -0.435 -2.597 -3.092 36 HG SER 7 HG SER 7 -0.726 -5.404 -3.461 37 H ARG 8 H ARG 8 0.941 -2.320 -1.114 38 HA ARG 8 HA ARG 8 2.441 -4.178 0.543 39 HB2 ARG 8 2HB ARG 8 4.277 -4.442 -0.926 40 HB3 ARG 8 1HB ARG 8 2.896 -4.522 -2.009 41 HG2 ARG 8 2HG ARG 8 4.782 -2.198 -1.576 42 HG3 ARG 8 1HG ARG 8 4.472 -3.086 -3.060 43 HD2 ARG 8 2HD ARG 8 2.415 -1.365 -1.637 44 HD3 ARG 8 1HD ARG 8 3.317 -0.899 -3.087 45 HE ARG 8 HE ARG 8 1.329 -3.110 -2.953 46 HH11 ARG 8 1HH2 ARG 8 2.194 -0.402 -4.646 47 HH12 ARG 8 2HH2 ARG 8 2.172 -1.133 -6.216 48 HH21 ARG 8 1HH1 ARG 8 1.857 -4.364 -4.997 49 HH22 ARG 8 2HH1 ARG 8 1.981 -3.376 -6.415 50 HA PRO 9 HA PRO 9 2.646 0.342 1.498 51 HB2 PRO 9 2HB PRO 9 1.191 0.271 3.792 52 HB3 PRO 9 1HB PRO 9 0.456 0.510 2.172 53 HG2 PRO 9 2HG PRO 9 0.511 -1.848 3.908 54 HG3 PRO 9 1HG PRO 9 -0.670 -1.361 2.689 55 HD2 PRO 9 2HD PRO 9 1.293 -3.342 2.412 56 HD3 PRO 9 1HD PRO 9 0.320 -2.631 1.111 57 H GLY 10 H GLY 10 2.763 1.214 3.745 58 HA2 GLY 10 2HA GLY 10 4.833 -0.213 5.310 59 HA3 GLY 10 1HA GLY 10 4.708 1.588 5.196 Start of MODEL 11 1 H1 MET 1 H MET 1 2.081 1.981 5.073 2 HA MET 1 HA MET 1 0.553 0.495 6.881 3 HB2 MET 1 2HB MET 1 2.095 1.712 8.406 4 HB3 MET 1 1HB MET 1 1.525 3.234 7.723 5 HG2 MET 1 2HG MET 1 -0.743 1.659 8.538 6 HG3 MET 1 1HG MET 1 0.388 1.783 9.884 7 HE1 MET 1 3HE MET 1 -0.980 4.300 11.550 8 HE2 MET 1 1HE MET 1 -1.201 2.606 11.092 9 HE3 MET 1 2HE MET 1 -2.402 3.811 10.634 10 H ASP 2 H ASP 2 -0.546 0.635 4.773 11 HA ASP 2 HA ASP 2 -2.403 1.401 3.533 12 HB2 ASP 2 2HB ASP 2 -2.549 2.545 6.151 13 HB3 ASP 2 1HB ASP 2 -3.001 3.799 4.997 14 H CYS 3 H CYS 3 -0.693 1.934 1.924 15 HA CYS 3 HA CYS 3 0.164 4.768 1.739 16 HB2 CYS 3 2HB CYS 3 1.209 2.266 1.069 17 HB3 CYS 3 1HB CYS 3 0.742 2.977 -0.501 18 HG CYS 3 HG CYS 3 2.579 4.543 1.502 19 H SER 4 H SER 4 0.181 4.629 -1.179 20 HA SER 4 HA SER 4 -2.647 5.424 -1.625 21 HB2 SER 4 2HB SER 4 -1.127 7.108 -2.195 22 HB3 SER 4 1HB SER 4 0.056 5.960 -2.814 23 HG SER 4 HG SER 4 -1.851 7.274 -4.139 24 H GLY 5 H GLY 5 -2.513 2.711 -1.505 25 HA2 GLY 5 2HA GLY 5 -3.502 1.830 -4.019 26 HA3 GLY 5 1HA GLY 5 -1.793 1.326 -3.896 27 H CYS 6 H CYS 6 -1.910 1.026 -0.976 28 HA CYS 6 HA CYS 6 -2.373 -0.675 0.602 29 HB2 CYS 6 2HB CYS 6 -4.926 -1.172 -0.917 30 HB3 CYS 6 1HB CYS 6 -4.646 -1.171 0.842 31 HG CYS 6 HG CYS 6 -5.771 1.137 -0.477 32 H SER 7 H SER 7 -0.777 -2.168 -0.201 33 HA SER 7 HA SER 7 -1.712 -4.706 -1.130 34 HB2 SER 7 2HB SER 7 -1.135 -2.619 -3.049 35 HB3 SER 7 1HB SER 7 0.012 -3.941 -3.239 36 HG SER 7 HG SER 7 -1.540 -5.025 -4.133 37 H ARG 8 H ARG 8 0.905 -2.357 -1.138 38 HA ARG 8 HA ARG 8 2.500 -4.166 0.498 39 HB2 ARG 8 2HB ARG 8 4.297 -4.352 -1.019 40 HB3 ARG 8 1HB ARG 8 2.896 -4.440 -2.074 41 HG2 ARG 8 2HG ARG 8 4.744 -2.091 -1.630 42 HG3 ARG 8 1HG ARG 8 4.407 -2.943 -3.127 43 HD2 ARG 8 2HD ARG 8 2.348 -1.308 -1.607 44 HD3 ARG 8 1HD ARG 8 3.226 -0.760 -3.040 45 HE ARG 8 HE ARG 8 0.942 -2.356 -3.193 46 HH11 ARG 8 1HH1 ARG 8 2.867 -1.397 -5.445 47 HH12 ARG 8 2HH1 ARG 8 3.178 -2.907 -6.234 48 HH21 ARG 8 1HH2 ARG 8 1.934 -4.830 -3.632 49 HH22 ARG 8 2HH2 ARG 8 2.651 -4.850 -5.208 50 HA PRO 9 HA PRO 9 2.599 0.341 1.520 51 HB2 PRO 9 2HB PRO 9 1.171 0.212 3.829 52 HB3 PRO 9 1HB PRO 9 0.413 0.457 2.221 53 HG2 PRO 9 2HG PRO 9 0.525 -1.918 3.927 54 HG3 PRO 9 1HG PRO 9 -0.667 -1.445 2.713 55 HD2 PRO 9 2HD PRO 9 1.349 -3.377 2.420 56 HD3 PRO 9 1HD PRO 9 0.340 -2.695 1.131 57 H GLY 10 H GLY 10 2.726 1.188 3.769 58 HA2 GLY 10 2HA GLY 10 4.817 -0.221 5.319 59 HA3 GLY 10 1HA GLY 10 4.700 1.578 5.188 Start of MODEL 12 1 H1 MET 1 H MET 1 1.813 0.049 5.492 2 HA MET 1 HA MET 1 0.224 0.313 7.112 3 HB2 MET 1 2HB MET 1 2.205 1.469 8.434 4 HB3 MET 1 1HB MET 1 1.405 2.958 7.931 5 HG2 MET 1 2HG MET 1 -0.718 2.107 8.938 6 HG3 MET 1 1HG MET 1 0.165 0.701 9.532 7 HE1 MET 1 3HE MET 1 0.732 0.385 11.346 8 HE2 MET 1 1HE MET 1 0.059 1.426 12.608 9 HE3 MET 1 2HE MET 1 1.803 1.317 12.388 10 H ASP 2 H ASP 2 -0.540 0.583 4.808 11 HA ASP 2 HA ASP 2 -2.194 1.603 3.458 12 HB2 ASP 2 2HB ASP 2 -2.530 2.649 5.989 13 HB3 ASP 2 1HB ASP 2 -2.259 4.106 5.032 14 H CYS 3 H CYS 3 -0.528 1.825 1.836 15 HA CYS 3 HA CYS 3 0.635 4.584 1.588 16 HB2 CYS 3 2HB CYS 3 1.528 1.825 0.705 17 HB3 CYS 3 1HB CYS 3 2.273 3.317 0.072 18 HG CYS 3 HG CYS 3 3.326 3.766 2.318 19 H SER 4 H SER 4 1.084 4.996 -0.866 20 HA SER 4 HA SER 4 -1.437 5.204 -2.206 21 HB2 SER 4 2HB SER 4 0.310 6.781 -2.567 22 HB3 SER 4 1HB SER 4 1.473 5.515 -2.948 23 HG SER 4 HG SER 4 0.045 6.853 -4.644 24 H GLY 5 H GLY 5 -1.657 2.618 -1.793 25 HA2 GLY 5 2HA GLY 5 -1.816 1.385 -4.344 26 HA3 GLY 5 1HA GLY 5 -0.313 0.819 -3.564 27 H CYS 6 H CYS 6 -1.269 0.811 -0.865 28 HA CYS 6 HA CYS 6 -2.379 -0.659 0.629 29 HB2 CYS 6 2HB CYS 6 -4.417 -0.572 -1.615 30 HB3 CYS 6 1HB CYS 6 -4.727 -0.998 0.090 31 HG CYS 6 HG CYS 6 -5.138 1.670 -0.654 32 H SER 7 H SER 7 -0.575 -2.136 -0.326 33 HA SER 7 HA SER 7 -1.614 -4.782 -0.826 34 HB2 SER 7 2HB SER 7 -1.622 -3.270 -3.050 35 HB3 SER 7 1HB SER 7 0.085 -3.701 -3.051 36 HG SER 7 HG SER 7 -0.736 -5.934 -2.753 37 H ARG 8 H ARG 8 1.006 -2.507 -1.286 38 HA ARG 8 HA ARG 8 2.717 -4.167 0.424 39 HB2 ARG 8 2HB ARG 8 4.619 -3.262 -1.155 40 HB3 ARG 8 1HB ARG 8 3.657 -4.638 -1.686 41 HG2 ARG 8 2HG ARG 8 3.565 -3.271 -3.566 42 HG3 ARG 8 1HG ARG 8 2.104 -2.765 -2.727 43 HD2 ARG 8 2HD ARG 8 4.489 -1.315 -1.827 44 HD3 ARG 8 1HD ARG 8 4.117 -1.064 -3.541 45 HE ARG 8 HE ARG 8 2.178 -0.577 -1.316 46 HH11 ARG 8 1HH2 ARG 8 1.976 -1.097 -4.555 47 HH12 ARG 8 2HH2 ARG 8 1.365 0.467 -4.980 48 HH21 ARG 8 1HH1 ARG 8 1.954 1.843 -1.855 49 HH22 ARG 8 2HH1 ARG 8 1.356 2.130 -3.455 50 HA PRO 9 HA PRO 9 2.031 0.269 1.598 51 HB2 PRO 9 2HB PRO 9 0.957 -0.243 4.048 52 HB3 PRO 9 1HB PRO 9 -0.018 -0.125 2.553 53 HG2 PRO 9 2HG PRO 9 0.972 -2.508 4.006 54 HG3 PRO 9 1HG PRO 9 -0.576 -2.235 3.196 55 HD2 PRO 9 2HD PRO 9 1.435 -3.717 2.124 56 HD3 PRO 9 1HD PRO 9 0.244 -2.832 1.152 57 H GLY 10 H GLY 10 2.245 1.047 3.902 58 HA2 GLY 10 2HA GLY 10 4.508 0.002 5.416 59 HA3 GLY 10 1HA GLY 10 4.712 1.646 4.696 Start of MODEL 13 1 H1 MET 1 H MET 1 1.802 0.047 5.417 2 HA MET 1 HA MET 1 0.210 0.287 7.033 3 HB2 MET 1 2HB MET 1 2.190 1.402 8.377 4 HB3 MET 1 1HB MET 1 1.397 2.906 7.909 5 HG2 MET 1 2HG MET 1 -0.491 2.469 9.183 6 HG3 MET 1 1HG MET 1 -0.278 0.721 9.087 7 HE1 MET 1 3HE MET 1 -0.172 2.442 12.707 8 HE2 MET 1 1HE MET 1 -1.046 2.716 11.193 9 HE3 MET 1 2HE MET 1 0.284 3.778 11.652 10 H ASP 2 H ASP 2 -0.605 0.610 4.760 11 HA ASP 2 HA ASP 2 -2.039 1.735 3.267 12 HB2 ASP 2 2HB ASP 2 -3.079 1.896 5.664 13 HB3 ASP 2 1HB ASP 2 -2.606 3.593 5.577 14 H CYS 3 H CYS 3 -0.460 2.685 1.889 15 HA CYS 3 HA CYS 3 -0.466 5.499 1.620 16 HB2 CYS 3 2HB CYS 3 1.980 5.847 2.385 17 HB3 CYS 3 1HB CYS 3 0.725 5.723 3.646 18 HG CYS 3 HG CYS 3 2.974 4.063 3.889 19 H SER 4 H SER 4 0.185 5.910 -0.385 20 HA SER 4 HA SER 4 0.824 5.285 -2.614 21 HB2 SER 4 2HB SER 4 2.546 6.703 -1.571 22 HB3 SER 4 1HB SER 4 3.340 5.272 -0.920 23 HG SER 4 HG SER 4 4.391 5.582 -2.778 24 H GLY 5 H GLY 5 -0.016 2.860 -1.187 25 HA2 GLY 5 2HA GLY 5 0.921 0.857 -2.899 26 HA3 GLY 5 1HA GLY 5 2.021 0.825 -1.495 27 H CYS 6 H CYS 6 -1.506 0.906 -2.191 28 HA CYS 6 HA CYS 6 -2.183 -0.331 0.372 29 HB2 CYS 6 2HB CYS 6 -3.679 0.095 -2.231 30 HB3 CYS 6 1HB CYS 6 -4.428 -0.418 -0.694 31 HG CYS 6 HG CYS 6 -4.344 2.329 -1.198 32 H SER 7 H SER 7 -0.337 -1.976 -0.567 33 HA SER 7 HA SER 7 -1.626 -4.545 -0.945 34 HB2 SER 7 2HB SER 7 -1.419 -3.212 -3.246 35 HB3 SER 7 1HB SER 7 0.272 -3.687 -3.125 36 HG SER 7 HG SER 7 -1.826 -5.547 -2.782 37 H ARG 8 H ARG 8 1.224 -2.566 -1.417 38 HA ARG 8 HA ARG 8 2.696 -4.279 0.477 39 HB2 ARG 8 2HB ARG 8 4.702 -3.264 -1.062 40 HB3 ARG 8 1HB ARG 8 3.929 -4.805 -1.420 41 HG2 ARG 8 2HG ARG 8 3.947 -3.521 -3.460 42 HG3 ARG 8 1HG ARG 8 2.285 -3.542 -2.874 43 HD2 ARG 8 2HD ARG 8 2.953 -1.306 -1.665 44 HD3 ARG 8 1HD ARG 8 4.259 -1.268 -2.865 45 HE ARG 8 HE ARG 8 1.351 -1.221 -3.487 46 HH11 ARG 8 1HH2 ARG 8 3.961 0.514 -4.218 47 HH12 ARG 8 2HH2 ARG 8 3.942 0.277 -5.933 48 HH21 ARG 8 1HH1 ARG 8 1.612 -2.289 -5.818 49 HH22 ARG 8 2HH1 ARG 8 2.612 -1.310 -6.839 50 HA PRO 9 HA PRO 9 2.081 0.229 1.532 51 HB2 PRO 9 2HB PRO 9 0.953 -0.237 3.974 52 HB3 PRO 9 1HB PRO 9 0.009 -0.118 2.460 53 HG2 PRO 9 2HG PRO 9 0.990 -2.517 3.913 54 HG3 PRO 9 1HG PRO 9 -0.584 -2.216 3.160 55 HD2 PRO 9 2HD PRO 9 1.283 -3.737 1.975 56 HD3 PRO 9 1HD PRO 9 0.189 -2.690 1.044 57 H GLY 10 H GLY 10 2.262 1.043 3.838 58 HA2 GLY 10 2HA GLY 10 4.515 -0.003 5.372 59 HA3 GLY 10 1HA GLY 10 4.708 1.644 4.659