USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 15 ASN : amide:sc= 0.0905 K(o=-0.16,f=-1) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.254 K(o=-0.16,f=-2.7) USER MOD Single : A 5 MET CE :methyl -162:sc= -0.422 (180deg=-1.62) USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -0.114 X(o=-0.11,f=-0.00013) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc=-0.00525 K(o=-0.0053,f=-1.7) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 158:sc= 0 (180deg=-0.582) USER MOD Single : A 40 ASN : amide:sc= -0.0172 K(o=-0.017,f=-1.1!) USER MOD Single : A 42 MET CE :methyl 152:sc= -0.339 (180deg=-1.3!) USER MOD Single : A 46 LYS NZ :NH3+ 147:sc= -0.215 (180deg=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 34 N GLU A 3 6.633 -3.234 -5.406 1.00 43.42 N ATOM 35 CA GLU A 3 6.646 -2.989 -6.843 1.00 42.31 C ATOM 36 C GLU A 3 6.829 -4.292 -7.616 1.00 32.55 C ATOM 37 O GLU A 3 7.941 -4.639 -8.017 1.00 3.34 O ATOM 38 CB GLU A 3 7.761 -2.007 -7.205 1.00 44.03 C ATOM 39 CG GLU A 3 7.867 -1.729 -8.695 1.00 44.43 C ATOM 40 CD GLU A 3 8.703 -0.501 -9.001 1.00 14.00 C ATOM 41 OE1 GLU A 3 9.547 -0.132 -8.158 1.00 60.41 O ATOM 42 OE2 GLU A 3 8.514 0.090 -10.085 1.00 34.25 O1- ATOM 0 HA GLU A 3 5.685 -2.555 -7.120 1.00 42.31 H new ATOM 0 HB2 GLU A 3 7.591 -1.067 -6.680 1.00 44.03 H new ATOM 0 HB3 GLU A 3 8.712 -2.403 -6.849 1.00 44.03 H new ATOM 0 HG2 GLU A 3 8.304 -2.595 -9.192 1.00 44.43 H new ATOM 0 HG3 GLU A 3 6.867 -1.596 -9.108 1.00 44.43 H new ATOM 49 N CYS A 4 5.731 -5.011 -7.820 1.00 44.43 N ATOM 50 CA CYS A 4 5.768 -6.277 -8.543 1.00 43.44 C ATOM 51 C CYS A 4 6.248 -6.070 -9.978 1.00 13.12 C ATOM 52 O CYS A 4 6.641 -4.967 -10.358 1.00 11.42 O ATOM 53 CB CYS A 4 4.384 -6.927 -8.546 1.00 71.32 C ATOM 54 SG CYS A 4 3.068 -5.872 -9.233 1.00 14.43 S ATOM 0 H CYS A 4 4.803 -4.739 -7.495 1.00 44.43 H new ATOM 0 HA CYS A 4 6.471 -6.937 -8.034 1.00 43.44 H new ATOM 0 HB2 CYS A 4 4.430 -7.852 -9.121 1.00 71.32 H new ATOM 0 HB3 CYS A 4 4.120 -7.199 -7.524 1.00 71.32 H new ATOM 59 N MET A 5 6.214 -7.138 -10.767 1.00 53.43 N ATOM 60 CA MET A 5 6.644 -7.073 -12.159 1.00 64.25 C ATOM 61 C MET A 5 5.495 -7.424 -13.100 1.00 74.04 C ATOM 62 O MET A 5 4.486 -7.992 -12.680 1.00 44.04 O ATOM 63 CB MET A 5 7.820 -8.022 -12.397 1.00 61.24 C ATOM 64 CG MET A 5 8.947 -7.856 -11.390 1.00 34.21 C ATOM 65 SD MET A 5 10.320 -8.985 -11.693 1.00 40.45 S ATOM 66 CE MET A 5 9.484 -10.566 -11.603 1.00 11.32 C ATOM 0 H MET A 5 5.893 -8.059 -10.467 1.00 53.43 H new ATOM 0 HA MET A 5 6.962 -6.052 -12.367 1.00 64.25 H new ATOM 0 HB2 MET A 5 7.460 -9.050 -12.361 1.00 61.24 H new ATOM 0 HB3 MET A 5 8.213 -7.857 -13.400 1.00 61.24 H new ATOM 0 HG2 MET A 5 9.311 -6.829 -11.424 1.00 34.21 H new ATOM 0 HG3 MET A 5 8.559 -8.023 -10.385 1.00 34.21 H new ATOM 0 HE1 MET A 5 10.218 -11.357 -11.449 1.00 11.32 H new ATOM 0 HE2 MET A 5 8.779 -10.558 -10.771 1.00 11.32 H new ATOM 0 HE3 MET A 5 8.945 -10.746 -12.533 1.00 11.32 H new ATOM 76 N THR A 6 5.654 -7.080 -14.374 1.00 41.24 N ATOM 77 CA THR A 6 4.630 -7.356 -15.374 1.00 50.54 C ATOM 78 C THR A 6 4.958 -8.618 -16.163 1.00 3.51 C ATOM 79 O THR A 6 5.997 -9.244 -15.948 1.00 45.04 O ATOM 80 CB THR A 6 4.468 -6.179 -16.354 1.00 32.04 C ATOM 81 OG1 THR A 6 5.719 -5.900 -16.995 1.00 72.12 O ATOM 82 CG2 THR A 6 3.976 -4.935 -15.629 1.00 74.52 C ATOM 0 H THR A 6 6.483 -6.609 -14.738 1.00 41.24 H new ATOM 0 HA THR A 6 3.694 -7.501 -14.835 1.00 50.54 H new ATOM 0 HB THR A 6 3.729 -6.459 -17.105 1.00 32.04 H new ATOM 0 HG1 THR A 6 5.608 -5.152 -17.618 1.00 72.12 H new ATOM 0 HG21 THR A 6 3.869 -4.117 -16.341 1.00 74.52 H new ATOM 0 HG22 THR A 6 3.011 -5.141 -15.166 1.00 74.52 H new ATOM 0 HG23 THR A 6 4.695 -4.654 -14.859 1.00 74.52 H new ATOM 90 N ASP A 7 4.068 -8.988 -17.077 1.00 50.52 N ATOM 91 CA ASP A 7 4.265 -10.175 -17.900 1.00 45.45 C ATOM 92 C ASP A 7 5.445 -9.989 -18.849 1.00 74.12 C ATOM 93 O ASP A 7 5.757 -8.871 -19.256 1.00 42.33 O ATOM 94 CB ASP A 7 2.997 -10.485 -18.698 1.00 52.12 C ATOM 95 CG ASP A 7 2.691 -9.422 -19.734 1.00 45.04 C ATOM 96 OD1 ASP A 7 3.364 -9.406 -20.786 1.00 72.44 O1- ATOM 97 OD2 ASP A 7 1.778 -8.605 -19.493 1.00 31.12 O ATOM 0 H ASP A 7 3.203 -8.483 -17.267 1.00 50.52 H new ATOM 0 HA ASP A 7 4.483 -11.013 -17.238 1.00 45.45 H new ATOM 0 HB2 ASP A 7 3.110 -11.449 -19.193 1.00 52.12 H new ATOM 0 HB3 ASP A 7 2.153 -10.575 -18.014 1.00 52.12 H new ATOM 102 N GLY A 8 6.098 -11.093 -19.197 1.00 25.13 N ATOM 103 CA GLY A 8 7.237 -11.030 -20.094 1.00 32.31 C ATOM 104 C GLY A 8 8.555 -11.224 -19.372 1.00 51.44 C ATOM 105 O GLY A 8 9.572 -11.539 -19.991 1.00 71.21 O ATOM 0 H GLY A 8 5.859 -12.030 -18.874 1.00 25.13 H new ATOM 0 HA2 GLY A 8 7.132 -11.795 -20.864 1.00 32.31 H new ATOM 0 HA3 GLY A 8 7.243 -10.065 -20.602 1.00 32.31 H new ATOM 109 N THR A 9 8.541 -11.033 -18.056 1.00 2.55 N ATOM 110 CA THR A 9 9.746 -11.185 -17.249 1.00 54.50 C ATOM 111 C THR A 9 9.815 -12.574 -16.623 1.00 5.11 C ATOM 112 O THR A 9 8.863 -13.028 -15.989 1.00 64.31 O ATOM 113 CB THR A 9 9.811 -10.127 -16.132 1.00 71.32 C ATOM 114 OG1 THR A 9 9.823 -8.813 -16.701 1.00 70.11 O ATOM 115 CG2 THR A 9 11.050 -10.324 -15.272 1.00 54.00 C ATOM 0 H THR A 9 7.709 -10.773 -17.527 1.00 2.55 H new ATOM 0 HA THR A 9 10.595 -11.048 -17.918 1.00 54.50 H new ATOM 0 HB THR A 9 8.929 -10.241 -15.502 1.00 71.32 H new ATOM 0 HG1 THR A 9 9.863 -8.146 -15.984 1.00 70.11 H new ATOM 0 HG21 THR A 9 11.074 -9.565 -14.490 1.00 54.00 H new ATOM 0 HG22 THR A 9 11.023 -11.314 -14.817 1.00 54.00 H new ATOM 0 HG23 THR A 9 11.942 -10.234 -15.893 1.00 54.00 H new ATOM 123 N VAL A 10 10.950 -13.243 -16.805 1.00 35.44 N ATOM 124 CA VAL A 10 11.144 -14.580 -16.256 1.00 45.31 C ATOM 125 C VAL A 10 10.827 -14.613 -14.765 1.00 44.22 C ATOM 126 O VAL A 10 11.167 -13.689 -14.027 1.00 62.21 O ATOM 127 CB VAL A 10 12.587 -15.071 -16.474 1.00 72.13 C ATOM 128 CG1 VAL A 10 12.779 -16.452 -15.867 1.00 62.50 C ATOM 129 CG2 VAL A 10 12.929 -15.080 -17.956 1.00 51.34 C ATOM 0 H VAL A 10 11.748 -12.881 -17.328 1.00 35.44 H new ATOM 0 HA VAL A 10 10.459 -15.242 -16.785 1.00 45.31 H new ATOM 0 HB VAL A 10 13.266 -14.382 -15.972 1.00 72.13 H new ATOM 0 HG11 VAL A 10 13.805 -16.782 -16.031 1.00 62.50 H new ATOM 0 HG12 VAL A 10 12.578 -16.410 -14.796 1.00 62.50 H new ATOM 0 HG13 VAL A 10 12.092 -17.155 -16.338 1.00 62.50 H new ATOM 0 HG21 VAL A 10 13.953 -15.430 -18.091 1.00 51.34 H new ATOM 0 HG22 VAL A 10 12.246 -15.746 -18.483 1.00 51.34 H new ATOM 0 HG23 VAL A 10 12.834 -14.071 -18.357 1.00 51.34 H new ATOM 139 N CYS A 11 10.174 -15.685 -14.330 1.00 12.15 N ATOM 140 CA CYS A 11 9.809 -15.841 -12.926 1.00 30.32 C ATOM 141 C CYS A 11 9.895 -17.304 -12.502 1.00 10.33 C ATOM 142 O CYS A 11 10.012 -18.199 -13.339 1.00 15.02 O ATOM 143 CB CYS A 11 8.395 -15.309 -12.682 1.00 15.03 C ATOM 144 SG CYS A 11 7.078 -16.354 -13.382 1.00 63.14 S ATOM 0 H CYS A 11 9.886 -16.459 -14.929 1.00 12.15 H new ATOM 0 HA CYS A 11 10.514 -15.265 -12.327 1.00 30.32 H new ATOM 0 HB2 CYS A 11 8.235 -15.212 -11.608 1.00 15.03 H new ATOM 0 HB3 CYS A 11 8.316 -14.309 -13.108 1.00 15.03 H new ATOM 149 N TYR A 12 9.836 -17.539 -11.196 1.00 44.13 N ATOM 150 CA TYR A 12 9.909 -18.893 -10.658 1.00 0.11 C ATOM 151 C TYR A 12 9.098 -19.013 -9.372 1.00 74.21 C ATOM 152 O TYR A 12 9.171 -18.151 -8.496 1.00 1.51 O ATOM 153 CB TYR A 12 11.365 -19.281 -10.394 1.00 24.32 C ATOM 154 CG TYR A 12 12.047 -19.915 -11.585 1.00 0.02 C ATOM 155 CD1 TYR A 12 11.991 -21.288 -11.794 1.00 65.24 C ATOM 156 CD2 TYR A 12 12.751 -19.142 -12.500 1.00 53.52 C ATOM 157 CE1 TYR A 12 12.614 -21.872 -12.880 1.00 72.31 C ATOM 158 CE2 TYR A 12 13.376 -19.717 -13.590 1.00 2.34 C ATOM 159 CZ TYR A 12 13.304 -21.082 -13.776 1.00 4.11 C ATOM 160 OH TYR A 12 13.927 -21.659 -14.859 1.00 13.10 O ATOM 0 H TYR A 12 9.738 -16.810 -10.490 1.00 44.13 H new ATOM 0 HA TYR A 12 9.486 -19.574 -11.397 1.00 0.11 H new ATOM 0 HB2 TYR A 12 11.921 -18.392 -10.098 1.00 24.32 H new ATOM 0 HB3 TYR A 12 11.401 -19.974 -9.554 1.00 24.32 H new ATOM 0 HD1 TYR A 12 11.451 -21.909 -11.095 1.00 65.24 H new ATOM 0 HD2 TYR A 12 12.811 -18.073 -12.357 1.00 53.52 H new ATOM 0 HE1 TYR A 12 12.561 -22.941 -13.027 1.00 72.31 H new ATOM 0 HE2 TYR A 12 13.918 -19.101 -14.292 1.00 2.34 H new ATOM 0 HH TYR A 12 14.367 -20.964 -15.392 1.00 13.10 H new ATOM 170 N ILE A 13 8.325 -20.088 -9.266 1.00 52.31 N ATOM 171 CA ILE A 13 7.501 -20.324 -8.088 1.00 74.23 C ATOM 172 C ILE A 13 8.359 -20.677 -6.877 1.00 32.24 C ATOM 173 O ILE A 13 7.935 -20.518 -5.733 1.00 73.10 O ATOM 174 CB ILE A 13 6.483 -21.455 -8.328 1.00 40.51 C ATOM 175 CG1 ILE A 13 5.629 -21.149 -9.560 1.00 14.55 C ATOM 176 CG2 ILE A 13 5.605 -21.647 -7.101 1.00 73.53 C ATOM 177 CD1 ILE A 13 6.142 -21.794 -10.828 1.00 42.45 C ATOM 0 H ILE A 13 8.252 -20.810 -9.983 1.00 52.31 H new ATOM 0 HA ILE A 13 6.962 -19.397 -7.891 1.00 74.23 H new ATOM 0 HB ILE A 13 7.027 -22.382 -8.508 1.00 40.51 H new ATOM 0 HG12 ILE A 13 4.609 -21.487 -9.378 1.00 14.55 H new ATOM 0 HG13 ILE A 13 5.586 -20.069 -9.703 1.00 14.55 H new ATOM 0 HG21 ILE A 13 4.891 -22.449 -7.286 1.00 73.53 H new ATOM 0 HG22 ILE A 13 6.228 -21.906 -6.245 1.00 73.53 H new ATOM 0 HG23 ILE A 13 5.066 -20.723 -6.891 1.00 73.53 H new ATOM 0 HD11 ILE A 13 5.487 -21.533 -11.659 1.00 42.45 H new ATOM 0 HD12 ILE A 13 7.151 -21.437 -11.035 1.00 42.45 H new ATOM 0 HD13 ILE A 13 6.158 -22.877 -10.705 1.00 42.45 H new ATOM 189 N HIS A 14 9.572 -21.155 -7.139 1.00 72.23 N ATOM 190 CA HIS A 14 10.493 -21.529 -6.071 1.00 63.03 C ATOM 191 C HIS A 14 11.663 -20.553 -5.997 1.00 52.10 C ATOM 192 O HIS A 14 12.778 -20.931 -5.639 1.00 74.11 O ATOM 193 CB HIS A 14 11.012 -22.950 -6.291 1.00 43.14 C ATOM 194 CG HIS A 14 11.369 -23.660 -5.021 1.00 25.13 C ATOM 195 ND1 HIS A 14 12.526 -24.394 -4.869 1.00 72.34 N ATOM 196 CD2 HIS A 14 10.713 -23.744 -3.840 1.00 61.22 C ATOM 197 CE1 HIS A 14 12.567 -24.900 -3.649 1.00 25.35 C ATOM 198 NE2 HIS A 14 11.478 -24.520 -3.004 1.00 60.40 N ATOM 0 H HIS A 14 9.940 -21.292 -8.081 1.00 72.23 H new ATOM 0 HA HIS A 14 9.950 -21.491 -5.126 1.00 63.03 H new ATOM 0 HB2 HIS A 14 10.254 -23.527 -6.820 1.00 43.14 H new ATOM 0 HB3 HIS A 14 11.890 -22.912 -6.936 1.00 43.14 H new ATOM 0 HD2 HIS A 14 9.765 -23.286 -3.600 1.00 61.22 H new ATOM 0 HE1 HIS A 14 13.356 -25.519 -3.247 1.00 25.35 H new ATOM 0 HE2 HIS A 14 11.244 -24.763 -2.042 1.00 60.40 H new ATOM 206 N ASN A 15 11.401 -19.295 -6.339 1.00 40.24 N ATOM 207 CA ASN A 15 12.434 -18.265 -6.312 1.00 62.35 C ATOM 208 C ASN A 15 11.961 -17.042 -5.534 1.00 0.52 C ATOM 209 O ASN A 15 12.497 -15.945 -5.694 1.00 14.32 O ATOM 210 CB ASN A 15 12.816 -17.860 -7.738 1.00 12.34 C ATOM 211 CG ASN A 15 14.150 -17.141 -7.797 1.00 21.33 C ATOM 212 OD1 ASN A 15 15.207 -17.767 -7.730 1.00 12.12 O ATOM 213 ND2 ASN A 15 14.105 -15.820 -7.921 1.00 4.23 N ATOM 0 H ASN A 15 10.483 -18.965 -6.638 1.00 40.24 H new ATOM 0 HA ASN A 15 13.310 -18.676 -5.811 1.00 62.35 H new ATOM 0 HB2 ASN A 15 12.858 -18.750 -8.367 1.00 12.34 H new ATOM 0 HB3 ASN A 15 12.040 -17.215 -8.150 1.00 12.34 H new ATOM 0 HD21 ASN A 15 14.971 -15.282 -7.964 1.00 4.23 H new ATOM 0 HD22 ASN A 15 13.205 -15.343 -7.973 1.00 4.23 H new ATOM 220 N HIS A 16 10.955 -17.238 -4.687 1.00 21.53 N ATOM 221 CA HIS A 16 10.410 -16.151 -3.881 1.00 5.04 C ATOM 222 C HIS A 16 10.037 -14.959 -4.758 1.00 15.21 C ATOM 223 O HIS A 16 10.077 -13.813 -4.313 1.00 64.14 O ATOM 224 CB HIS A 16 11.421 -15.721 -2.818 1.00 42.54 C ATOM 225 CG HIS A 16 11.428 -16.599 -1.606 1.00 41.41 C ATOM 226 ND1 HIS A 16 12.290 -17.664 -1.452 1.00 35.22 N ATOM 227 CD2 HIS A 16 10.670 -16.566 -0.485 1.00 2.23 C ATOM 228 CE1 HIS A 16 12.061 -18.249 -0.290 1.00 40.44 C ATOM 229 NE2 HIS A 16 11.083 -17.601 0.318 1.00 23.44 N ATOM 0 H HIS A 16 10.501 -18.140 -4.541 1.00 21.53 H new ATOM 0 HA HIS A 16 9.508 -16.513 -3.388 1.00 5.04 H new ATOM 0 HB2 HIS A 16 12.418 -15.716 -3.258 1.00 42.54 H new ATOM 0 HB3 HIS A 16 11.202 -14.698 -2.513 1.00 42.54 H new ATOM 0 HD2 HIS A 16 9.886 -15.857 -0.263 1.00 2.23 H new ATOM 0 HE1 HIS A 16 12.584 -19.111 0.097 1.00 40.44 H new ATOM 0 HE2 HIS A 16 10.698 -17.832 1.234 1.00 23.44 H new ATOM 237 N ASN A 17 9.676 -15.239 -6.005 1.00 3.14 N ATOM 238 CA ASN A 17 9.296 -14.190 -6.945 1.00 11.04 C ATOM 239 C ASN A 17 7.810 -13.867 -6.829 1.00 52.30 C ATOM 240 O ASN A 17 6.960 -14.747 -6.971 1.00 63.50 O ATOM 241 CB ASN A 17 9.628 -14.614 -8.376 1.00 51.01 C ATOM 242 CG ASN A 17 11.058 -14.287 -8.761 1.00 34.15 C ATOM 243 OD1 ASN A 17 11.792 -15.146 -9.248 1.00 54.24 O ATOM 244 ND2 ASN A 17 11.459 -13.040 -8.540 1.00 35.03 N ATOM 0 H ASN A 17 9.638 -16.183 -6.389 1.00 3.14 H new ATOM 0 HA ASN A 17 9.864 -13.293 -6.699 1.00 11.04 H new ATOM 0 HB2 ASN A 17 9.463 -15.686 -8.482 1.00 51.01 H new ATOM 0 HB3 ASN A 17 8.946 -14.117 -9.066 1.00 51.01 H new ATOM 0 HD21 ASN A 17 12.411 -12.761 -8.776 1.00 35.03 H new ATOM 0 HD22 ASN A 17 10.815 -12.361 -8.134 1.00 35.03 H new ATOM 251 N ASP A 18 7.503 -12.600 -6.571 1.00 51.43 N ATOM 252 CA ASP A 18 6.119 -12.160 -6.437 1.00 64.53 C ATOM 253 C ASP A 18 5.704 -11.305 -7.630 1.00 73.24 C ATOM 254 O ASP A 18 6.136 -10.160 -7.767 1.00 50.11 O ATOM 255 CB ASP A 18 5.935 -11.372 -5.139 1.00 73.32 C ATOM 256 CG ASP A 18 6.191 -12.218 -3.907 1.00 14.45 C ATOM 257 OD1 ASP A 18 5.339 -13.073 -3.588 1.00 20.34 O1- ATOM 258 OD2 ASP A 18 7.242 -12.023 -3.262 1.00 55.02 O ATOM 0 H ASP A 18 8.194 -11.860 -6.451 1.00 51.43 H new ATOM 0 HA ASP A 18 5.483 -13.045 -6.408 1.00 64.53 H new ATOM 0 HB2 ASP A 18 6.612 -10.518 -5.137 1.00 73.32 H new ATOM 0 HB3 ASP A 18 4.921 -10.975 -5.099 1.00 73.32 H new ATOM 263 N CYS A 19 4.863 -11.869 -8.491 1.00 75.22 N ATOM 264 CA CYS A 19 4.389 -11.160 -9.674 1.00 73.43 C ATOM 265 C CYS A 19 2.893 -10.877 -9.576 1.00 20.43 C ATOM 266 O CYS A 19 2.103 -11.763 -9.247 1.00 74.30 O ATOM 267 CB CYS A 19 4.685 -11.973 -10.935 1.00 30.41 C ATOM 268 SG CYS A 19 6.215 -11.484 -11.793 1.00 52.10 S ATOM 0 H CYS A 19 4.496 -12.815 -8.391 1.00 75.22 H new ATOM 0 HA CYS A 19 4.917 -10.208 -9.732 1.00 73.43 H new ATOM 0 HB2 CYS A 19 4.753 -13.027 -10.667 1.00 30.41 H new ATOM 0 HB3 CYS A 19 3.847 -11.872 -11.624 1.00 30.41 H new ATOM 273 N CYS A 20 2.509 -9.638 -9.864 1.00 50.11 N ATOM 274 CA CYS A 20 1.109 -9.238 -9.809 1.00 31.34 C ATOM 275 C CYS A 20 0.238 -10.193 -10.621 1.00 20.44 C ATOM 276 O CYS A 20 -0.939 -10.384 -10.321 1.00 3.33 O ATOM 277 CB CYS A 20 0.944 -7.809 -10.332 1.00 2.50 C ATOM 278 SG CYS A 20 1.060 -6.528 -9.044 1.00 3.24 S ATOM 0 H CYS A 20 3.149 -8.893 -10.138 1.00 50.11 H new ATOM 0 HA CYS A 20 0.787 -9.276 -8.768 1.00 31.34 H new ATOM 0 HB2 CYS A 20 1.707 -7.620 -11.087 1.00 2.50 H new ATOM 0 HB3 CYS A 20 -0.023 -7.724 -10.827 1.00 2.50 H new ATOM 283 N GLY A 21 0.827 -10.790 -11.654 1.00 4.05 N ATOM 284 CA GLY A 21 0.091 -11.716 -12.493 1.00 14.51 C ATOM 285 C GLY A 21 0.424 -13.164 -12.188 1.00 60.30 C ATOM 286 O GLY A 21 1.294 -13.447 -11.365 1.00 2.41 O ATOM 0 H GLY A 21 1.800 -10.648 -11.924 1.00 4.05 H new ATOM 0 HA2 GLY A 21 -0.978 -11.555 -12.355 1.00 14.51 H new ATOM 0 HA3 GLY A 21 0.312 -11.508 -13.540 1.00 14.51 H new ATOM 290 N SER A 22 -0.271 -14.082 -12.852 1.00 34.21 N ATOM 291 CA SER A 22 -0.049 -15.508 -12.643 1.00 13.24 C ATOM 292 C SER A 22 0.898 -16.070 -13.700 1.00 33.30 C ATOM 293 O SER A 22 0.746 -15.803 -14.892 1.00 11.40 O ATOM 294 CB SER A 22 -1.378 -16.264 -12.681 1.00 62.32 C ATOM 295 OG SER A 22 -1.800 -16.618 -11.376 1.00 63.51 O ATOM 0 H SER A 22 -0.992 -13.864 -13.539 1.00 34.21 H new ATOM 0 HA SER A 22 0.408 -15.640 -11.662 1.00 13.24 H new ATOM 0 HB2 SER A 22 -2.139 -15.645 -13.157 1.00 62.32 H new ATOM 0 HB3 SER A 22 -1.272 -17.163 -13.289 1.00 62.32 H new ATOM 0 HG SER A 22 -2.653 -17.099 -11.427 1.00 63.51 H new ATOM 301 N CYS A 23 1.877 -16.849 -13.253 1.00 2.02 N ATOM 302 CA CYS A 23 2.851 -17.449 -14.156 1.00 53.42 C ATOM 303 C CYS A 23 2.200 -18.528 -15.018 1.00 53.25 C ATOM 304 O CYS A 23 1.519 -19.419 -14.509 1.00 73.54 O ATOM 305 CB CYS A 23 4.013 -18.049 -13.363 1.00 75.30 C ATOM 306 SG CYS A 23 5.242 -16.825 -12.806 1.00 34.41 S ATOM 0 H CYS A 23 2.017 -17.080 -12.269 1.00 2.02 H new ATOM 0 HA CYS A 23 3.233 -16.665 -14.810 1.00 53.42 H new ATOM 0 HB2 CYS A 23 3.614 -18.570 -12.493 1.00 75.30 H new ATOM 0 HB3 CYS A 23 4.513 -18.796 -13.980 1.00 75.30 H new ATOM 311 N LEU A 24 2.414 -18.441 -16.326 1.00 23.14 N ATOM 312 CA LEU A 24 1.849 -19.408 -17.260 1.00 53.44 C ATOM 313 C LEU A 24 2.951 -20.207 -17.949 1.00 2.44 C ATOM 314 O LEU A 24 3.776 -19.651 -18.674 1.00 53.31 O ATOM 315 CB LEU A 24 0.990 -18.695 -18.307 1.00 12.13 C ATOM 316 CG LEU A 24 -0.326 -18.103 -17.804 1.00 65.41 C ATOM 317 CD1 LEU A 24 -1.034 -17.351 -18.920 1.00 34.43 C ATOM 318 CD2 LEU A 24 -1.224 -19.196 -17.242 1.00 1.12 C ATOM 0 H LEU A 24 2.975 -17.710 -16.764 1.00 23.14 H new ATOM 0 HA LEU A 24 1.223 -20.099 -16.695 1.00 53.44 H new ATOM 0 HB2 LEU A 24 1.581 -17.892 -18.748 1.00 12.13 H new ATOM 0 HB3 LEU A 24 0.766 -19.401 -19.106 1.00 12.13 H new ATOM 0 HG LEU A 24 -0.102 -17.398 -17.003 1.00 65.41 H new ATOM 0 HD11 LEU A 24 -1.969 -16.936 -18.543 1.00 34.43 H new ATOM 0 HD12 LEU A 24 -0.396 -16.542 -19.276 1.00 34.43 H new ATOM 0 HD13 LEU A 24 -1.245 -18.035 -19.742 1.00 34.43 H new ATOM 0 HD21 LEU A 24 -2.156 -18.755 -16.889 1.00 1.12 H new ATOM 0 HD22 LEU A 24 -1.440 -19.926 -18.022 1.00 1.12 H new ATOM 0 HD23 LEU A 24 -0.719 -19.691 -16.412 1.00 1.12 H new ATOM 330 N CYS A 25 2.957 -21.516 -17.719 1.00 10.23 N ATOM 331 CA CYS A 25 3.955 -22.394 -18.318 1.00 73.45 C ATOM 332 C CYS A 25 3.479 -22.916 -19.670 1.00 14.21 C ATOM 333 O CYS A 25 2.371 -23.438 -19.790 1.00 1.11 O ATOM 334 CB CYS A 25 4.261 -23.566 -17.384 1.00 10.14 C ATOM 335 SG CYS A 25 4.585 -23.079 -15.659 1.00 23.30 S ATOM 0 H CYS A 25 2.281 -21.992 -17.122 1.00 10.23 H new ATOM 0 HA CYS A 25 4.866 -21.815 -18.473 1.00 73.45 H new ATOM 0 HB2 CYS A 25 3.421 -24.260 -17.402 1.00 10.14 H new ATOM 0 HB3 CYS A 25 5.128 -24.105 -17.767 1.00 10.14 H new ATOM 340 N SER A 26 4.326 -22.773 -20.685 1.00 61.13 N ATOM 341 CA SER A 26 3.990 -23.227 -22.030 1.00 53.35 C ATOM 342 C SER A 26 4.545 -24.625 -22.285 1.00 42.00 C ATOM 343 O SER A 26 5.755 -24.842 -22.243 1.00 34.25 O ATOM 344 CB SER A 26 4.538 -22.250 -23.072 1.00 42.23 C ATOM 345 OG SER A 26 3.704 -22.205 -24.216 1.00 32.23 O ATOM 0 H SER A 26 5.249 -22.347 -20.602 1.00 61.13 H new ATOM 0 HA SER A 26 2.904 -23.265 -22.114 1.00 53.35 H new ATOM 0 HB2 SER A 26 4.616 -21.254 -22.636 1.00 42.23 H new ATOM 0 HB3 SER A 26 5.544 -22.551 -23.363 1.00 42.23 H new ATOM 0 HG SER A 26 4.075 -21.572 -24.866 1.00 32.23 H new ATOM 351 N ASN A 27 3.650 -25.572 -22.548 1.00 31.55 N ATOM 352 CA ASN A 27 4.048 -26.949 -22.810 1.00 65.22 C ATOM 353 C ASN A 27 3.835 -27.309 -24.278 1.00 62.51 C ATOM 354 O ASN A 27 3.611 -28.469 -24.617 1.00 34.41 O ATOM 355 CB ASN A 27 3.256 -27.909 -21.919 1.00 75.12 C ATOM 356 CG ASN A 27 3.753 -27.909 -20.486 1.00 35.42 C ATOM 357 OD1 ASN A 27 4.645 -27.141 -20.126 1.00 52.13 O ATOM 358 ND2 ASN A 27 3.174 -28.773 -19.660 1.00 23.40 N ATOM 0 H ASN A 27 2.644 -25.410 -22.585 1.00 31.55 H new ATOM 0 HA ASN A 27 5.110 -27.043 -22.582 1.00 65.22 H new ATOM 0 HB2 ASN A 27 2.202 -27.630 -21.935 1.00 75.12 H new ATOM 0 HB3 ASN A 27 3.325 -28.918 -22.325 1.00 75.12 H new ATOM 0 HD21 ASN A 27 3.465 -28.819 -18.684 1.00 23.40 H new ATOM 0 HD22 ASN A 27 2.438 -29.391 -20.002 1.00 23.40 H new ATOM 365 N GLY A 28 3.909 -26.302 -25.143 1.00 2.33 N ATOM 366 CA GLY A 28 3.723 -26.532 -26.564 1.00 41.52 C ATOM 367 C GLY A 28 4.615 -27.636 -27.095 1.00 61.33 C ATOM 368 O GLY A 28 5.483 -28.153 -26.392 1.00 15.32 O ATOM 0 H GLY A 28 4.094 -25.332 -24.886 1.00 2.33 H new ATOM 0 HA2 GLY A 28 2.681 -26.789 -26.754 1.00 41.52 H new ATOM 0 HA3 GLY A 28 3.929 -25.610 -27.108 1.00 41.52 H new ATOM 372 N PRO A 29 4.403 -28.015 -28.365 1.00 41.02 N ATOM 373 CA PRO A 29 5.186 -29.069 -29.017 1.00 51.22 C ATOM 374 C PRO A 29 6.626 -28.645 -29.280 1.00 63.10 C ATOM 375 O PRO A 29 6.887 -27.503 -29.657 1.00 3.53 O ATOM 376 CB PRO A 29 4.444 -29.295 -30.338 1.00 54.41 C ATOM 377 CG PRO A 29 3.750 -28.005 -30.607 1.00 21.41 C ATOM 378 CD PRO A 29 3.386 -27.441 -29.261 1.00 14.13 C ATOM 0 HA PRO A 29 5.263 -29.962 -28.397 1.00 51.22 H new ATOM 0 HB2 PRO A 29 5.135 -29.548 -31.142 1.00 54.41 H new ATOM 0 HB3 PRO A 29 3.734 -30.118 -30.257 1.00 54.41 H new ATOM 0 HG2 PRO A 29 4.398 -27.320 -31.155 1.00 21.41 H new ATOM 0 HG3 PRO A 29 2.861 -28.160 -31.218 1.00 21.41 H new ATOM 0 HD2 PRO A 29 3.418 -26.351 -29.260 1.00 14.13 H new ATOM 0 HD3 PRO A 29 2.378 -27.731 -28.963 1.00 14.13 H new ATOM 386 N ILE A 30 7.557 -29.572 -29.079 1.00 1.03 N ATOM 387 CA ILE A 30 8.970 -29.293 -29.297 1.00 72.23 C ATOM 388 C ILE A 30 9.574 -30.264 -30.307 1.00 24.03 C ATOM 389 O ILE A 30 9.599 -31.473 -30.080 1.00 12.53 O ATOM 390 CB ILE A 30 9.770 -29.374 -27.983 1.00 62.41 C ATOM 391 CG1 ILE A 30 9.421 -30.658 -27.227 1.00 43.43 C ATOM 392 CG2 ILE A 30 9.493 -28.153 -27.119 1.00 74.31 C ATOM 393 CD1 ILE A 30 10.629 -31.385 -26.683 1.00 21.22 C ATOM 0 H ILE A 30 7.358 -30.522 -28.766 1.00 1.03 H new ATOM 0 HA ILE A 30 9.033 -28.278 -29.690 1.00 72.23 H new ATOM 0 HB ILE A 30 10.833 -29.393 -28.222 1.00 62.41 H new ATOM 0 HG12 ILE A 30 8.752 -30.414 -26.402 1.00 43.43 H new ATOM 0 HG13 ILE A 30 8.875 -31.326 -27.894 1.00 43.43 H new ATOM 0 HG21 ILE A 30 10.065 -28.224 -26.194 1.00 74.31 H new ATOM 0 HG22 ILE A 30 9.786 -27.252 -27.658 1.00 74.31 H new ATOM 0 HG23 ILE A 30 8.429 -28.107 -26.885 1.00 74.31 H new ATOM 0 HD11 ILE A 30 10.307 -32.285 -26.159 1.00 21.22 H new ATOM 0 HD12 ILE A 30 11.289 -31.660 -27.506 1.00 21.22 H new ATOM 0 HD13 ILE A 30 11.164 -30.735 -25.991 1.00 21.22 H new ATOM 405 N ALA A 31 10.060 -29.726 -31.420 1.00 23.24 N ATOM 406 CA ALA A 31 10.667 -30.544 -32.462 1.00 22.04 C ATOM 407 C ALA A 31 12.188 -30.442 -32.425 1.00 72.14 C ATOM 408 O ALA A 31 12.892 -31.394 -32.762 1.00 23.52 O ATOM 409 CB ALA A 31 10.141 -30.133 -33.829 1.00 20.13 C ATOM 0 H ALA A 31 10.045 -28.727 -31.623 1.00 23.24 H new ATOM 0 HA ALA A 31 10.395 -31.583 -32.278 1.00 22.04 H new ATOM 0 HB1 ALA A 31 10.603 -30.752 -34.598 1.00 20.13 H new ATOM 0 HB2 ALA A 31 9.059 -30.266 -33.858 1.00 20.13 H new ATOM 0 HB3 ALA A 31 10.383 -29.086 -34.012 1.00 20.13 H new ATOM 415 N ARG A 32 12.688 -29.281 -32.015 1.00 62.12 N ATOM 416 CA ARG A 32 14.127 -29.053 -31.936 1.00 71.31 C ATOM 417 C ARG A 32 14.501 -28.394 -30.612 1.00 42.31 C ATOM 418 O ARG A 32 14.829 -27.209 -30.552 1.00 65.23 O ATOM 419 CB ARG A 32 14.590 -28.179 -33.103 1.00 15.41 C ATOM 420 CG ARG A 32 14.360 -28.811 -34.467 1.00 13.51 C ATOM 421 CD ARG A 32 14.171 -27.755 -35.545 1.00 70.12 C ATOM 422 NE ARG A 32 13.991 -28.349 -36.866 1.00 12.22 N ATOM 423 CZ ARG A 32 14.987 -28.850 -37.588 1.00 14.15 C ATOM 424 NH1 ARG A 32 16.227 -28.829 -37.119 1.00 73.00 N1+ ATOM 425 NH2 ARG A 32 14.744 -29.374 -38.783 1.00 14.44 N ATOM 0 H ARG A 32 12.119 -28.483 -31.732 1.00 62.12 H new ATOM 0 HA ARG A 32 14.627 -30.020 -31.994 1.00 71.31 H new ATOM 0 HB2 ARG A 32 14.065 -27.224 -33.061 1.00 15.41 H new ATOM 0 HB3 ARG A 32 15.652 -27.964 -32.986 1.00 15.41 H new ATOM 0 HG2 ARG A 32 15.208 -29.446 -34.723 1.00 13.51 H new ATOM 0 HG3 ARG A 32 13.481 -29.454 -34.428 1.00 13.51 H new ATOM 0 HD2 ARG A 32 13.304 -27.140 -35.303 1.00 70.12 H new ATOM 0 HD3 ARG A 32 15.037 -27.093 -35.560 1.00 70.12 H new ATOM 0 HE ARG A 32 13.049 -28.381 -37.256 1.00 12.22 H new ATOM 0 HH11 ARG A 32 16.418 -28.427 -36.201 1.00 73.00 H new ATOM 0 HH12 ARG A 32 16.990 -29.215 -37.676 1.00 73.00 H new ATOM 0 HH21 ARG A 32 13.792 -29.392 -39.148 1.00 14.44 H new ATOM 0 HH22 ARG A 32 15.510 -29.758 -39.337 1.00 14.44 H new ATOM 439 N PRO A 33 14.450 -29.178 -29.525 1.00 32.23 N ATOM 440 CA PRO A 33 14.780 -28.691 -28.182 1.00 2.14 C ATOM 441 C PRO A 33 16.268 -28.398 -28.021 1.00 14.55 C ATOM 442 O PRO A 33 16.677 -27.706 -27.090 1.00 74.31 O ATOM 443 CB PRO A 33 14.362 -29.849 -27.273 1.00 35.14 C ATOM 444 CG PRO A 33 14.437 -31.059 -28.140 1.00 24.00 C ATOM 445 CD PRO A 33 14.066 -30.599 -29.523 1.00 4.22 C ATOM 0 HA PRO A 33 14.279 -27.750 -27.955 1.00 2.14 H new ATOM 0 HB2 PRO A 33 15.026 -29.937 -26.413 1.00 35.14 H new ATOM 0 HB3 PRO A 33 13.354 -29.703 -26.884 1.00 35.14 H new ATOM 0 HG2 PRO A 33 15.439 -31.488 -28.127 1.00 24.00 H new ATOM 0 HG3 PRO A 33 13.755 -31.833 -27.790 1.00 24.00 H new ATOM 0 HD2 PRO A 33 14.600 -31.160 -30.290 1.00 4.22 H new ATOM 0 HD3 PRO A 33 13.001 -30.728 -29.717 1.00 4.22 H new ATOM 453 N TRP A 34 17.073 -28.930 -28.935 1.00 33.05 N ATOM 454 CA TRP A 34 18.516 -28.725 -28.894 1.00 31.33 C ATOM 455 C TRP A 34 18.867 -27.271 -29.192 1.00 21.13 C ATOM 456 O TRP A 34 19.870 -26.754 -28.701 1.00 23.32 O ATOM 457 CB TRP A 34 19.212 -29.646 -29.896 1.00 2.20 C ATOM 458 CG TRP A 34 19.387 -31.048 -29.393 1.00 14.43 C ATOM 459 CD1 TRP A 34 18.399 -31.947 -29.111 1.00 52.20 C ATOM 460 CD2 TRP A 34 20.626 -31.708 -29.110 1.00 55.22 C ATOM 461 NE1 TRP A 34 18.948 -33.126 -28.670 1.00 22.22 N ATOM 462 CE2 TRP A 34 20.313 -33.006 -28.661 1.00 1.31 C ATOM 463 CE3 TRP A 34 21.968 -31.329 -29.193 1.00 20.21 C ATOM 464 CZ2 TRP A 34 21.294 -33.923 -28.297 1.00 51.34 C ATOM 465 CZ3 TRP A 34 22.941 -32.242 -28.832 1.00 41.34 C ATOM 466 CH2 TRP A 34 22.601 -33.526 -28.389 1.00 64.00 C ATOM 0 H TRP A 34 16.751 -29.506 -29.713 1.00 33.05 H new ATOM 0 HA TRP A 34 18.864 -28.965 -27.889 1.00 31.33 H new ATOM 0 HB2 TRP A 34 18.634 -29.669 -30.820 1.00 2.20 H new ATOM 0 HB3 TRP A 34 20.190 -29.231 -30.142 1.00 2.20 H new ATOM 0 HD1 TRP A 34 17.341 -31.759 -29.219 1.00 52.20 H new ATOM 0 HE1 TRP A 34 18.424 -33.957 -28.394 1.00 22.22 H new ATOM 0 HE3 TRP A 34 22.240 -30.341 -29.533 1.00 20.21 H new ATOM 0 HZ2 TRP A 34 21.034 -34.913 -27.954 1.00 51.34 H new ATOM 0 HZ3 TRP A 34 23.982 -31.960 -28.893 1.00 41.34 H new ATOM 0 HH2 TRP A 34 23.385 -34.216 -28.115 1.00 64.00 H new ATOM 477 N GLU A 35 18.036 -26.619 -29.998 1.00 40.34 N ATOM 478 CA GLU A 35 18.261 -25.224 -30.361 1.00 41.11 C ATOM 479 C GLU A 35 17.406 -24.295 -29.505 1.00 42.14 C ATOM 480 O GLU A 35 17.810 -23.175 -29.194 1.00 14.04 O ATOM 481 CB GLU A 35 17.949 -25.004 -31.842 1.00 52.12 C ATOM 482 CG GLU A 35 19.035 -25.513 -32.776 1.00 23.45 C ATOM 483 CD GLU A 35 19.037 -24.799 -34.114 1.00 60.13 C ATOM 484 OE1 GLU A 35 18.036 -24.918 -34.851 1.00 13.23 O1- ATOM 485 OE2 GLU A 35 20.039 -24.121 -34.423 1.00 12.51 O ATOM 0 H GLU A 35 17.201 -27.033 -30.412 1.00 40.34 H new ATOM 0 HA GLU A 35 19.310 -24.992 -30.180 1.00 41.11 H new ATOM 0 HB2 GLU A 35 17.010 -25.502 -32.085 1.00 52.12 H new ATOM 0 HB3 GLU A 35 17.800 -23.939 -32.019 1.00 52.12 H new ATOM 0 HG2 GLU A 35 20.007 -25.386 -32.300 1.00 23.45 H new ATOM 0 HG3 GLU A 35 18.897 -26.582 -32.939 1.00 23.45 H new ATOM 492 N MET A 36 16.223 -24.769 -29.129 1.00 33.20 N ATOM 493 CA MET A 36 15.311 -23.980 -28.309 1.00 3.31 C ATOM 494 C MET A 36 14.319 -24.881 -27.579 1.00 44.42 C ATOM 495 O MET A 36 13.434 -25.473 -28.196 1.00 13.52 O ATOM 496 CB MET A 36 14.557 -22.969 -29.176 1.00 25.43 C ATOM 497 CG MET A 36 14.007 -23.562 -30.462 1.00 51.42 C ATOM 498 SD MET A 36 12.502 -22.740 -31.019 1.00 3.53 S ATOM 499 CE MET A 36 12.947 -22.322 -32.702 1.00 51.10 C ATOM 0 H MET A 36 15.874 -25.694 -29.379 1.00 33.20 H new ATOM 0 HA MET A 36 15.901 -23.443 -27.567 1.00 3.31 H new ATOM 0 HB2 MET A 36 13.734 -22.550 -28.598 1.00 25.43 H new ATOM 0 HB3 MET A 36 15.226 -22.144 -29.423 1.00 25.43 H new ATOM 0 HG2 MET A 36 14.765 -23.492 -31.243 1.00 51.42 H new ATOM 0 HG3 MET A 36 13.802 -24.622 -30.310 1.00 51.42 H new ATOM 0 HE1 MET A 36 12.115 -21.806 -33.181 1.00 51.10 H new ATOM 0 HE2 MET A 36 13.822 -21.672 -32.696 1.00 51.10 H new ATOM 0 HE3 MET A 36 13.176 -23.233 -33.255 1.00 51.10 H new ATOM 509 N MET A 37 14.476 -24.980 -26.263 1.00 71.20 N ATOM 510 CA MET A 37 13.593 -25.808 -25.450 1.00 3.25 C ATOM 511 C MET A 37 12.579 -24.949 -24.700 1.00 23.34 C ATOM 512 O MET A 37 12.911 -24.306 -23.704 1.00 74.32 O ATOM 513 CB MET A 37 14.409 -26.638 -24.457 1.00 11.53 C ATOM 514 CG MET A 37 13.556 -27.383 -23.443 1.00 13.30 C ATOM 515 SD MET A 37 14.319 -28.921 -22.891 1.00 24.21 S ATOM 516 CE MET A 37 16.001 -28.380 -22.601 1.00 55.23 C ATOM 0 H MET A 37 15.205 -24.498 -25.738 1.00 71.20 H new ATOM 0 HA MET A 37 13.051 -26.480 -26.116 1.00 3.25 H new ATOM 0 HB2 MET A 37 15.015 -27.357 -25.008 1.00 11.53 H new ATOM 0 HB3 MET A 37 15.098 -25.981 -23.927 1.00 11.53 H new ATOM 0 HG2 MET A 37 13.378 -26.740 -22.581 1.00 13.30 H new ATOM 0 HG3 MET A 37 12.583 -27.602 -23.883 1.00 13.30 H new ATOM 0 HE1 MET A 37 16.490 -29.067 -21.911 1.00 55.23 H new ATOM 0 HE2 MET A 37 16.546 -28.364 -23.545 1.00 55.23 H new ATOM 0 HE3 MET A 37 15.992 -27.379 -22.171 1.00 55.23 H new ATOM 526 N VAL A 38 11.341 -24.944 -25.186 1.00 42.54 N ATOM 527 CA VAL A 38 10.279 -24.165 -24.561 1.00 13.22 C ATOM 528 C VAL A 38 9.771 -24.844 -23.294 1.00 44.13 C ATOM 529 O VAL A 38 8.727 -25.496 -23.302 1.00 72.31 O ATOM 530 CB VAL A 38 9.097 -23.954 -25.526 1.00 4.42 C ATOM 531 CG1 VAL A 38 8.085 -22.988 -24.927 1.00 2.14 C ATOM 532 CG2 VAL A 38 9.593 -23.451 -26.873 1.00 70.50 C ATOM 0 H VAL A 38 11.050 -25.470 -26.010 1.00 42.54 H new ATOM 0 HA VAL A 38 10.707 -23.196 -24.303 1.00 13.22 H new ATOM 0 HB VAL A 38 8.601 -24.912 -25.682 1.00 4.42 H new ATOM 0 HG11 VAL A 38 7.257 -22.851 -25.623 1.00 2.14 H new ATOM 0 HG12 VAL A 38 7.707 -23.393 -23.988 1.00 2.14 H new ATOM 0 HG13 VAL A 38 8.565 -22.027 -24.741 1.00 2.14 H new ATOM 0 HG21 VAL A 38 8.745 -23.307 -27.542 1.00 70.50 H new ATOM 0 HG22 VAL A 38 10.113 -22.503 -26.738 1.00 70.50 H new ATOM 0 HG23 VAL A 38 10.277 -24.182 -27.305 1.00 70.50 H new ATOM 542 N GLY A 39 10.517 -24.686 -22.205 1.00 31.04 N ATOM 543 CA GLY A 39 10.126 -25.290 -20.944 1.00 30.31 C ATOM 544 C GLY A 39 10.298 -24.344 -19.772 1.00 42.01 C ATOM 545 O GLY A 39 10.810 -24.733 -18.722 1.00 72.02 O ATOM 0 H GLY A 39 11.385 -24.151 -22.173 1.00 31.04 H new ATOM 0 HA2 GLY A 39 9.084 -25.605 -21.003 1.00 30.31 H new ATOM 0 HA3 GLY A 39 10.721 -26.187 -20.774 1.00 30.31 H new ATOM 549 N ASN A 40 9.870 -23.098 -19.949 1.00 11.25 N ATOM 550 CA ASN A 40 9.981 -22.094 -18.897 1.00 54.44 C ATOM 551 C ASN A 40 8.626 -21.457 -18.609 1.00 3.04 C ATOM 552 O ASN A 40 7.675 -21.619 -19.375 1.00 62.31 O ATOM 553 CB ASN A 40 10.990 -21.018 -19.297 1.00 63.10 C ATOM 554 CG ASN A 40 12.420 -21.525 -19.271 1.00 1.14 C ATOM 555 OD1 ASN A 40 12.709 -22.565 -18.679 1.00 71.25 O ATOM 556 ND2 ASN A 40 13.320 -20.791 -19.913 1.00 2.43 N ATOM 0 H ASN A 40 9.443 -22.760 -20.811 1.00 11.25 H new ATOM 0 HA ASN A 40 10.329 -22.589 -17.990 1.00 54.44 H new ATOM 0 HB2 ASN A 40 10.754 -20.657 -20.298 1.00 63.10 H new ATOM 0 HB3 ASN A 40 10.897 -20.168 -18.621 1.00 63.10 H new ATOM 0 HD21 ASN A 40 14.297 -21.082 -19.929 1.00 2.43 H new ATOM 0 HD22 ASN A 40 13.034 -19.936 -20.390 1.00 2.43 H new ATOM 563 N CYS A 41 8.545 -20.729 -17.501 1.00 51.42 N ATOM 564 CA CYS A 41 7.306 -20.064 -17.111 1.00 20.30 C ATOM 565 C CYS A 41 7.543 -18.578 -16.857 1.00 31.30 C ATOM 566 O CYS A 41 8.459 -18.200 -16.126 1.00 40.32 O ATOM 567 CB CYS A 41 6.725 -20.720 -15.857 1.00 0.44 C ATOM 568 SG CYS A 41 6.614 -22.536 -15.951 1.00 55.12 S ATOM 0 H CYS A 41 9.322 -20.584 -16.857 1.00 51.42 H new ATOM 0 HA CYS A 41 6.594 -20.166 -17.930 1.00 20.30 H new ATOM 0 HB2 CYS A 41 7.341 -20.448 -14.999 1.00 0.44 H new ATOM 0 HB3 CYS A 41 5.729 -20.315 -15.676 1.00 0.44 H new ATOM 573 N MET A 42 6.711 -17.740 -17.466 1.00 53.30 N ATOM 574 CA MET A 42 6.829 -16.295 -17.305 1.00 21.52 C ATOM 575 C MET A 42 5.555 -15.710 -16.705 1.00 20.43 C ATOM 576 O MET A 42 4.511 -16.362 -16.682 1.00 34.13 O ATOM 577 CB MET A 42 7.123 -15.633 -18.653 1.00 53.43 C ATOM 578 CG MET A 42 8.561 -15.801 -19.112 1.00 41.14 C ATOM 579 SD MET A 42 8.864 -17.406 -19.877 1.00 53.01 S ATOM 580 CE MET A 42 7.755 -17.326 -21.281 1.00 72.33 C ATOM 0 H MET A 42 5.948 -18.036 -18.075 1.00 53.30 H new ATOM 0 HA MET A 42 7.656 -16.096 -16.623 1.00 21.52 H new ATOM 0 HB2 MET A 42 6.458 -16.053 -19.407 1.00 53.43 H new ATOM 0 HB3 MET A 42 6.894 -14.570 -18.584 1.00 53.43 H new ATOM 0 HG2 MET A 42 8.806 -15.012 -19.823 1.00 41.14 H new ATOM 0 HG3 MET A 42 9.227 -15.678 -18.258 1.00 41.14 H new ATOM 0 HE1 MET A 42 8.145 -17.946 -22.088 1.00 72.33 H new ATOM 0 HE2 MET A 42 6.770 -17.689 -20.988 1.00 72.33 H new ATOM 0 HE3 MET A 42 7.674 -16.294 -21.623 1.00 72.33 H new ATOM 590 N CYS A 43 5.647 -14.476 -16.219 1.00 74.21 N ATOM 591 CA CYS A 43 4.503 -13.803 -15.618 1.00 60.30 C ATOM 592 C CYS A 43 3.463 -13.448 -16.676 1.00 73.54 C ATOM 593 O CYS A 43 3.803 -13.129 -17.814 1.00 71.21 O ATOM 594 CB CYS A 43 4.956 -12.537 -14.887 1.00 43.12 C ATOM 595 SG CYS A 43 5.945 -12.854 -13.391 1.00 54.10 S ATOM 0 H CYS A 43 6.503 -13.922 -16.230 1.00 74.21 H new ATOM 0 HA CYS A 43 4.047 -14.486 -14.901 1.00 60.30 H new ATOM 0 HB2 CYS A 43 5.541 -11.924 -15.573 1.00 43.12 H new ATOM 0 HB3 CYS A 43 4.076 -11.955 -14.611 1.00 43.12 H new ATOM 600 N GLY A 44 2.192 -13.507 -16.291 1.00 14.33 N ATOM 601 CA GLY A 44 1.120 -13.189 -17.217 1.00 44.32 C ATOM 602 C GLY A 44 -0.127 -12.693 -16.514 1.00 23.01 C ATOM 603 O GLY A 44 -0.280 -12.835 -15.300 1.00 4.13 O ATOM 0 H GLY A 44 1.885 -13.769 -15.354 1.00 14.33 H new ATOM 0 HA2 GLY A 44 1.464 -12.429 -17.919 1.00 44.32 H new ATOM 0 HA3 GLY A 44 0.875 -14.075 -17.802 1.00 44.32 H new ATOM 607 N PRO A 45 -1.047 -12.094 -17.284 1.00 71.13 N ATOM 608 CA PRO A 45 -2.304 -11.561 -16.748 1.00 61.02 C ATOM 609 C PRO A 45 -3.256 -12.665 -16.299 1.00 2.25 C ATOM 610 O PRO A 45 -3.393 -13.690 -16.966 1.00 13.31 O ATOM 611 CB PRO A 45 -2.897 -10.792 -17.932 1.00 31.32 C ATOM 612 CG PRO A 45 -2.310 -11.441 -19.137 1.00 74.25 C ATOM 613 CD PRO A 45 -0.932 -11.889 -18.738 1.00 54.25 C ATOM 0 HA PRO A 45 -2.142 -10.947 -15.862 1.00 61.02 H new ATOM 0 HB2 PRO A 45 -3.985 -10.854 -17.939 1.00 31.32 H new ATOM 0 HB3 PRO A 45 -2.638 -9.734 -17.886 1.00 31.32 H new ATOM 0 HG2 PRO A 45 -2.917 -12.287 -19.459 1.00 74.25 H new ATOM 0 HG3 PRO A 45 -2.266 -10.743 -19.973 1.00 74.25 H new ATOM 0 HD2 PRO A 45 -0.643 -12.806 -19.251 1.00 54.25 H new ATOM 0 HD3 PRO A 45 -0.180 -11.138 -18.980 1.00 54.25 H new ATOM 621 N LYS A 46 -3.912 -12.448 -15.165 1.00 25.15 N ATOM 622 CA LYS A 46 -4.854 -13.423 -14.627 1.00 20.42 C ATOM 623 C LYS A 46 -6.181 -13.371 -15.378 1.00 33.01 C ATOM 624 O LYS A 46 -6.472 -12.398 -16.073 1.00 11.24 O ATOM 625 CB LYS A 46 -5.089 -13.166 -13.136 1.00 1.45 C ATOM 626 CG LYS A 46 -5.921 -11.926 -12.856 1.00 72.24 C ATOM 627 CD LYS A 46 -5.669 -11.391 -11.457 1.00 12.44 C ATOM 628 CE LYS A 46 -6.556 -12.078 -10.429 1.00 44.42 C ATOM 629 NZ LYS A 46 -6.143 -13.489 -10.195 1.00 24.24 N1+ ATOM 0 H LYS A 46 -3.809 -11.605 -14.600 1.00 25.15 H new ATOM 0 HA LYS A 46 -4.423 -14.416 -14.756 1.00 20.42 H new ATOM 0 HB2 LYS A 46 -5.586 -14.033 -12.700 1.00 1.45 H new ATOM 0 HB3 LYS A 46 -4.125 -13.067 -12.637 1.00 1.45 H new ATOM 0 HG2 LYS A 46 -5.685 -11.155 -13.589 1.00 72.24 H new ATOM 0 HG3 LYS A 46 -6.979 -12.163 -12.971 1.00 72.24 H new ATOM 0 HD2 LYS A 46 -4.622 -11.539 -11.193 1.00 12.44 H new ATOM 0 HD3 LYS A 46 -5.853 -10.317 -11.438 1.00 12.44 H new ATOM 0 HE2 LYS A 46 -6.516 -11.527 -9.489 1.00 44.42 H new ATOM 0 HE3 LYS A 46 -7.591 -12.054 -10.769 1.00 44.42 H new ATOM 0 HZ1 LYS A 46 -6.327 -13.745 -9.204 1.00 24.24 H new ATOM 0 HZ2 LYS A 46 -6.685 -14.118 -10.821 1.00 24.24 H new ATOM 0 HZ3 LYS A 46 -5.128 -13.591 -10.396 1.00 24.24 H new ATOM 643 N ALA A 47 -6.979 -14.422 -15.233 1.00 22.23 N ATOM 644 CA ALA A 47 -8.276 -14.494 -15.895 1.00 31.14 C ATOM 645 C ALA A 47 -9.415 -14.381 -14.887 1.00 12.32 C ATOM 646 O ALA A 47 -10.133 -13.382 -14.857 1.00 44.13 O ATOM 647 CB ALA A 47 -8.394 -15.789 -16.685 1.00 35.23 C ATOM 0 H ALA A 47 -6.751 -15.236 -14.663 1.00 22.23 H new ATOM 0 HA ALA A 47 -8.351 -13.653 -16.584 1.00 31.14 H new ATOM 0 HB1 ALA A 47 -9.367 -15.829 -17.174 1.00 35.23 H new ATOM 0 HB2 ALA A 47 -7.607 -15.829 -17.438 1.00 35.23 H new ATOM 0 HB3 ALA A 47 -8.292 -16.638 -16.009 1.00 35.23 H new