USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 318 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 Single : A 1 CYS N :NH3+ -127:sc= 0.764 (180deg=-2.73!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.113) USER MOD Single : A 6 ASN : amide:sc=-0.00352 X(o=-0.0035,f=-0.27) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -2.57 K(o=-2.6,f=-3.5!) USER MOD Single : A 18 MET CE :methyl -152:sc= -5.17! (180deg=-6.18!) USER MOD Single : A 19 LYS NZ :NH3+ 160:sc= -0.0829 (180deg=-0.489) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.877 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -0.249 F(o=-2.1!,f=-0.25) USER MOD Single : A 27 GLN : amide:sc= 0.161 K(o=0.16,f=-4!) USER MOD Single : A 28 GLN : amide:sc= -0.456 X(o=-0.46,f=-0.69) USER MOD Single : A 30 SER OG : rot -65:sc= -0.827 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.116 USER MOD Single : A 34 THR OG1 : rot 180:sc= -0.162 USER MOD Single : A 36 THR OG1 : rot 180:sc= -1.14 USER MOD Single : A 40 LYS NZ :NH3+ 147:sc= 1.12 (180deg=-0.487) USER MOD Single : A 41 LYS NZ :NH3+ -140:sc= -3.28! (180deg=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.082 -0.299 0.061 1.00 0.00 N ATOM 2 CA CYS A 1 2.422 -0.712 -1.327 1.00 0.00 C ATOM 3 C CYS A 1 1.135 -0.984 -2.129 1.00 0.00 C ATOM 4 O CYS A 1 0.458 -1.969 -1.912 1.00 0.00 O ATOM 5 CB CYS A 1 3.273 -1.977 -1.358 1.00 0.00 C ATOM 6 SG CYS A 1 3.642 -2.644 -3.001 1.00 0.00 S ATOM 0 H1 CYS A 1 2.560 0.597 0.283 1.00 0.00 H new ATOM 0 H2 CYS A 1 1.053 -0.172 0.143 1.00 0.00 H new ATOM 0 H3 CYS A 1 2.395 -1.033 0.728 1.00 0.00 H new ATOM 0 HA CYS A 1 2.991 0.107 -1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.216 -1.770 -0.851 1.00 0.00 H new ATOM 0 HB3 CYS A 1 2.764 -2.748 -0.780 1.00 0.00 H new ATOM 13 N ALA A 2 0.830 -0.094 -3.026 1.00 0.00 N ATOM 14 CA ALA A 2 -0.377 -0.202 -3.898 1.00 0.00 C ATOM 15 C ALA A 2 0.223 0.024 -5.288 1.00 0.00 C ATOM 16 O ALA A 2 1.421 0.212 -5.387 1.00 0.00 O ATOM 17 CB ALA A 2 -1.396 0.899 -3.546 1.00 0.00 C ATOM 0 H ALA A 2 1.390 0.740 -3.200 1.00 0.00 H new ATOM 0 HA ALA A 2 -0.920 -1.142 -3.802 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.270 0.806 -4.191 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.701 0.793 -2.505 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.939 1.878 -3.693 1.00 0.00 H new ATOM 23 N LYS A 3 -0.558 0.014 -6.333 1.00 0.00 N ATOM 24 CA LYS A 3 0.037 0.224 -7.681 1.00 0.00 C ATOM 25 C LYS A 3 -0.876 1.123 -8.520 1.00 0.00 C ATOM 26 O LYS A 3 -2.087 0.999 -8.453 1.00 0.00 O ATOM 27 CB LYS A 3 0.221 -1.182 -8.288 1.00 0.00 C ATOM 28 CG LYS A 3 1.235 -1.176 -9.462 1.00 0.00 C ATOM 29 CD LYS A 3 1.631 -2.630 -9.837 1.00 0.00 C ATOM 30 CE LYS A 3 2.415 -3.301 -8.666 1.00 0.00 C ATOM 31 NZ LYS A 3 2.952 -4.636 -9.089 1.00 0.00 N ATOM 0 H LYS A 3 -1.568 -0.128 -6.313 1.00 0.00 H new ATOM 0 HA LYS A 3 0.999 0.735 -7.642 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.565 -1.869 -7.515 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.741 -1.554 -8.641 1.00 0.00 H new ATOM 0 HG2 LYS A 3 0.798 -0.676 -10.327 1.00 0.00 H new ATOM 0 HG3 LYS A 3 2.124 -0.610 -9.182 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.736 -3.210 -10.063 1.00 0.00 H new ATOM 0 HD3 LYS A 3 2.244 -2.625 -10.738 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.235 -2.655 -8.353 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.759 -3.423 -7.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.471 -5.068 -8.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.164 -5.255 -9.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 3.595 -4.511 -9.897 1.00 0.00 H new ATOM 45 N LYS A 4 -0.234 1.987 -9.264 1.00 0.00 N ATOM 46 CA LYS A 4 -0.928 2.954 -10.160 1.00 0.00 C ATOM 47 C LYS A 4 -2.065 2.290 -10.991 1.00 0.00 C ATOM 48 O LYS A 4 -1.892 1.869 -12.128 1.00 0.00 O ATOM 49 CB LYS A 4 0.163 3.615 -11.075 1.00 0.00 C ATOM 50 CG LYS A 4 1.107 2.599 -11.784 1.00 0.00 C ATOM 51 CD LYS A 4 2.116 3.437 -12.638 1.00 0.00 C ATOM 52 CE LYS A 4 3.275 2.572 -13.182 1.00 0.00 C ATOM 53 NZ LYS A 4 2.738 1.400 -13.946 1.00 0.00 N ATOM 0 H LYS A 4 0.783 2.062 -9.285 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.429 3.715 -9.561 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.334 4.221 -11.833 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.766 4.292 -10.470 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.635 1.987 -11.053 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.537 1.919 -12.417 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.588 3.900 -13.471 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.522 4.245 -12.029 1.00 0.00 H new ATOM 0 HE2 LYS A 4 3.914 3.174 -13.828 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.895 2.223 -12.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.519 0.915 -14.432 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.276 0.740 -13.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.046 1.731 -14.648 1.00 0.00 H new ATOM 67 N ARG A 5 -3.209 2.195 -10.372 1.00 0.00 N ATOM 68 CA ARG A 5 -4.418 1.590 -11.011 1.00 0.00 C ATOM 69 C ARG A 5 -5.538 1.809 -10.005 1.00 0.00 C ATOM 70 O ARG A 5 -6.613 2.266 -10.330 1.00 0.00 O ATOM 71 CB ARG A 5 -4.217 0.066 -11.249 1.00 0.00 C ATOM 72 CG ARG A 5 -5.254 -0.438 -12.289 1.00 0.00 C ATOM 73 CD ARG A 5 -5.071 0.310 -13.635 1.00 0.00 C ATOM 74 NE ARG A 5 -3.603 0.354 -13.951 1.00 0.00 N ATOM 75 CZ ARG A 5 -3.179 -0.244 -15.023 1.00 0.00 C ATOM 76 NH1 ARG A 5 -3.367 -1.527 -15.101 1.00 0.00 N ATOM 77 NH2 ARG A 5 -2.603 0.461 -15.951 1.00 0.00 N ATOM 0 H ARG A 5 -3.363 2.522 -9.418 1.00 0.00 H new ATOM 0 HA ARG A 5 -4.627 2.038 -11.983 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -3.205 -0.127 -11.606 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -4.333 -0.478 -10.311 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.135 -1.511 -12.442 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -6.264 -0.280 -11.912 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -5.616 -0.199 -14.430 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -5.476 1.320 -13.567 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.953 0.843 -13.336 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.831 -2.022 -14.339 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -3.051 -2.040 -15.924 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -2.490 1.468 -15.831 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.264 0.008 -16.799 1.00 0.00 H new ATOM 91 N ASN A 6 -5.195 1.459 -8.799 1.00 0.00 N ATOM 92 CA ASN A 6 -6.126 1.589 -7.640 1.00 0.00 C ATOM 93 C ASN A 6 -5.481 2.691 -6.879 1.00 0.00 C ATOM 94 O ASN A 6 -4.338 3.050 -7.119 1.00 0.00 O ATOM 95 CB ASN A 6 -6.150 0.336 -6.748 1.00 0.00 C ATOM 96 CG ASN A 6 -6.813 -0.810 -7.492 1.00 0.00 C ATOM 97 OD1 ASN A 6 -7.916 -0.689 -7.979 1.00 0.00 O ATOM 98 ND2 ASN A 6 -6.190 -1.943 -7.611 1.00 0.00 N ATOM 0 H ASN A 6 -4.280 1.076 -8.559 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.158 1.748 -7.952 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -5.134 0.059 -6.466 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -6.692 0.545 -5.825 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -6.630 -2.717 -8.109 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -5.261 -2.059 -7.206 1.00 0.00 H new ATOM 105 N TRP A 7 -6.230 3.209 -5.965 1.00 0.00 N ATOM 106 CA TRP A 7 -5.647 4.298 -5.190 1.00 0.00 C ATOM 107 C TRP A 7 -5.377 3.908 -3.764 1.00 0.00 C ATOM 108 O TRP A 7 -5.771 2.864 -3.284 1.00 0.00 O ATOM 109 CB TRP A 7 -6.604 5.466 -5.288 1.00 0.00 C ATOM 110 CG TRP A 7 -7.968 5.331 -4.666 1.00 0.00 C ATOM 111 CD1 TRP A 7 -8.248 4.835 -3.448 1.00 0.00 C ATOM 112 CD2 TRP A 7 -9.164 5.755 -5.176 1.00 0.00 C ATOM 113 NE1 TRP A 7 -9.514 4.929 -3.161 1.00 0.00 N ATOM 114 CE2 TRP A 7 -10.099 5.483 -4.190 1.00 0.00 C ATOM 115 CE3 TRP A 7 -9.554 6.343 -6.367 1.00 0.00 C ATOM 116 CZ2 TRP A 7 -11.433 5.799 -4.390 1.00 0.00 C ATOM 117 CZ3 TRP A 7 -10.891 6.665 -6.579 1.00 0.00 C ATOM 118 CH2 TRP A 7 -11.836 6.392 -5.587 1.00 0.00 C ATOM 0 H TRP A 7 -7.184 2.935 -5.731 1.00 0.00 H new ATOM 0 HA TRP A 7 -4.671 4.566 -5.594 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -6.118 6.331 -4.837 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -6.743 5.693 -6.345 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -7.509 4.409 -2.786 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -9.964 4.627 -2.297 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -8.820 6.552 -7.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -12.160 5.587 -3.620 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -11.197 7.124 -7.507 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -12.875 6.639 -5.746 1.00 0.00 H new ATOM 129 N CYS A 8 -4.697 4.815 -3.150 1.00 0.00 N ATOM 130 CA CYS A 8 -4.291 4.692 -1.730 1.00 0.00 C ATOM 131 C CYS A 8 -5.207 5.609 -0.909 1.00 0.00 C ATOM 132 O CYS A 8 -5.208 5.582 0.304 1.00 0.00 O ATOM 133 CB CYS A 8 -2.826 5.099 -1.713 1.00 0.00 C ATOM 134 SG CYS A 8 -2.379 6.186 -3.092 1.00 0.00 S ATOM 0 H CYS A 8 -4.389 5.681 -3.593 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.388 3.696 -1.298 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.606 5.604 -0.773 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.205 4.204 -1.747 1.00 0.00 H new ATOM 139 N GLY A 9 -5.979 6.414 -1.600 1.00 0.00 N ATOM 140 CA GLY A 9 -6.925 7.365 -0.935 1.00 0.00 C ATOM 141 C GLY A 9 -6.072 8.575 -0.579 1.00 0.00 C ATOM 142 O GLY A 9 -6.245 9.659 -1.098 1.00 0.00 O ATOM 0 H GLY A 9 -5.993 6.452 -2.619 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.743 7.640 -1.601 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.373 6.921 -0.046 1.00 0.00 H new ATOM 146 N LYS A 10 -5.164 8.324 0.315 1.00 0.00 N ATOM 147 CA LYS A 10 -4.215 9.356 0.803 1.00 0.00 C ATOM 148 C LYS A 10 -2.860 8.727 0.584 1.00 0.00 C ATOM 149 O LYS A 10 -2.753 7.609 0.125 1.00 0.00 O ATOM 150 CB LYS A 10 -4.454 9.648 2.320 1.00 0.00 C ATOM 151 CG LYS A 10 -4.144 8.355 3.143 1.00 0.00 C ATOM 152 CD LYS A 10 -3.461 8.647 4.499 1.00 0.00 C ATOM 153 CE LYS A 10 -4.467 8.652 5.669 1.00 0.00 C ATOM 154 NZ LYS A 10 -5.377 9.817 5.552 1.00 0.00 N ATOM 0 H LYS A 10 -5.036 7.408 0.745 1.00 0.00 H new ATOM 0 HA LYS A 10 -4.324 10.312 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.815 10.467 2.651 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -5.485 9.961 2.485 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -5.073 7.813 3.320 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.502 7.701 2.553 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.693 7.897 4.686 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.958 9.613 4.450 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -5.045 7.728 5.666 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.933 8.692 6.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -6.051 9.812 6.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -4.821 10.696 5.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -5.898 9.762 4.654 1.00 0.00 H new ATOM 168 N ASN A 11 -1.841 9.444 0.932 1.00 0.00 N ATOM 169 CA ASN A 11 -0.470 8.896 0.740 1.00 0.00 C ATOM 170 C ASN A 11 -0.161 7.867 1.844 1.00 0.00 C ATOM 171 O ASN A 11 0.878 7.955 2.465 1.00 0.00 O ATOM 172 CB ASN A 11 0.486 10.095 0.790 1.00 0.00 C ATOM 173 CG ASN A 11 1.785 9.882 0.013 1.00 0.00 C ATOM 174 OD1 ASN A 11 2.532 10.818 -0.166 1.00 0.00 O ATOM 175 ND2 ASN A 11 2.125 8.729 -0.482 1.00 0.00 N ATOM 0 H ASN A 11 -1.890 10.378 1.338 1.00 0.00 H new ATOM 0 HA ASN A 11 -0.365 8.374 -0.211 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.025 10.972 0.392 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.728 10.312 1.831 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.997 8.634 -1.002 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.519 7.919 -0.350 1.00 0.00 H new ATOM 182 N GLU A 12 -1.048 6.924 2.055 1.00 0.00 N ATOM 183 CA GLU A 12 -0.803 5.894 3.119 1.00 0.00 C ATOM 184 C GLU A 12 -0.037 4.623 2.703 1.00 0.00 C ATOM 185 O GLU A 12 1.135 4.517 3.009 1.00 0.00 O ATOM 186 CB GLU A 12 -2.184 5.468 3.710 1.00 0.00 C ATOM 187 CG GLU A 12 -2.207 5.588 5.266 1.00 0.00 C ATOM 188 CD GLU A 12 -3.641 5.789 5.800 1.00 0.00 C ATOM 189 OE1 GLU A 12 -4.584 5.600 5.043 1.00 0.00 O ATOM 190 OE2 GLU A 12 -3.722 6.150 6.962 1.00 0.00 O ATOM 0 H GLU A 12 -1.924 6.821 1.543 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.145 6.385 3.836 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -2.970 6.092 3.285 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -2.402 4.440 3.421 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -1.777 4.689 5.707 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.582 6.426 5.576 1.00 0.00 H new ATOM 197 N ASP A 13 -0.686 3.715 2.013 1.00 0.00 N ATOM 198 CA ASP A 13 0.002 2.446 1.602 1.00 0.00 C ATOM 199 C ASP A 13 0.294 2.162 0.116 1.00 0.00 C ATOM 200 O ASP A 13 -0.041 1.121 -0.423 1.00 0.00 O ATOM 201 CB ASP A 13 -0.837 1.275 2.208 1.00 0.00 C ATOM 202 CG ASP A 13 -0.808 1.342 3.743 1.00 0.00 C ATOM 203 OD1 ASP A 13 -1.435 2.260 4.243 1.00 0.00 O ATOM 204 OD2 ASP A 13 -0.159 0.477 4.308 1.00 0.00 O ATOM 0 H ASP A 13 -1.659 3.796 1.717 1.00 0.00 H new ATOM 0 HA ASP A 13 1.017 2.557 1.983 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.866 1.333 1.853 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -0.437 0.319 1.871 1.00 0.00 H new ATOM 209 N CYS A 14 0.941 3.081 -0.538 1.00 0.00 N ATOM 210 CA CYS A 14 1.271 2.870 -1.976 1.00 0.00 C ATOM 211 C CYS A 14 2.672 2.275 -1.966 1.00 0.00 C ATOM 212 O CYS A 14 3.308 2.165 -0.931 1.00 0.00 O ATOM 213 CB CYS A 14 1.252 4.186 -2.736 1.00 0.00 C ATOM 214 SG CYS A 14 1.162 3.844 -4.508 1.00 0.00 S ATOM 0 H CYS A 14 1.256 3.967 -0.143 1.00 0.00 H new ATOM 0 HA CYS A 14 0.549 2.221 -2.472 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.398 4.787 -2.425 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.148 4.764 -2.510 1.00 0.00 H new ATOM 219 N CYS A 15 3.099 1.873 -3.127 1.00 0.00 N ATOM 220 CA CYS A 15 4.444 1.265 -3.300 1.00 0.00 C ATOM 221 C CYS A 15 5.257 2.371 -3.951 1.00 0.00 C ATOM 222 O CYS A 15 5.070 2.659 -5.116 1.00 0.00 O ATOM 223 CB CYS A 15 4.269 0.036 -4.193 1.00 0.00 C ATOM 224 SG CYS A 15 5.136 -1.476 -3.704 1.00 0.00 S ATOM 0 H CYS A 15 2.556 1.943 -3.987 1.00 0.00 H new ATOM 0 HA CYS A 15 4.937 0.926 -2.389 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.204 -0.190 -4.251 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.594 0.301 -5.199 1.00 0.00 H new ATOM 229 N CYS A 16 6.106 2.933 -3.143 1.00 0.00 N ATOM 230 CA CYS A 16 7.008 4.046 -3.552 1.00 0.00 C ATOM 231 C CYS A 16 7.647 4.008 -4.961 1.00 0.00 C ATOM 232 O CYS A 16 7.813 2.961 -5.557 1.00 0.00 O ATOM 233 CB CYS A 16 8.077 4.108 -2.482 1.00 0.00 C ATOM 234 SG CYS A 16 7.477 4.417 -0.802 1.00 0.00 S ATOM 0 H CYS A 16 6.217 2.653 -2.168 1.00 0.00 H new ATOM 0 HA CYS A 16 6.383 4.935 -3.638 1.00 0.00 H new ATOM 0 HB2 CYS A 16 8.626 3.166 -2.486 1.00 0.00 H new ATOM 0 HB3 CYS A 16 8.787 4.892 -2.746 1.00 0.00 H new ATOM 239 N PRO A 17 8.000 5.182 -5.450 1.00 0.00 N ATOM 240 CA PRO A 17 7.755 6.551 -4.870 1.00 0.00 C ATOM 241 C PRO A 17 6.439 7.188 -5.358 1.00 0.00 C ATOM 242 O PRO A 17 6.374 7.940 -6.306 1.00 0.00 O ATOM 243 CB PRO A 17 8.995 7.319 -5.267 1.00 0.00 C ATOM 244 CG PRO A 17 9.111 6.879 -6.750 1.00 0.00 C ATOM 245 CD PRO A 17 8.772 5.362 -6.718 1.00 0.00 C ATOM 0 HA PRO A 17 7.610 6.537 -3.790 1.00 0.00 H new ATOM 0 HB2 PRO A 17 8.872 8.397 -5.159 1.00 0.00 H new ATOM 0 HB3 PRO A 17 9.868 7.037 -4.678 1.00 0.00 H new ATOM 0 HG2 PRO A 17 8.418 7.430 -7.386 1.00 0.00 H new ATOM 0 HG3 PRO A 17 10.112 7.056 -7.142 1.00 0.00 H new ATOM 0 HD2 PRO A 17 8.184 5.068 -7.587 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.676 4.752 -6.723 1.00 0.00 H new ATOM 253 N MET A 18 5.394 6.867 -4.653 1.00 0.00 N ATOM 254 CA MET A 18 4.032 7.380 -4.996 1.00 0.00 C ATOM 255 C MET A 18 3.426 8.311 -3.969 1.00 0.00 C ATOM 256 O MET A 18 3.708 8.211 -2.788 1.00 0.00 O ATOM 257 CB MET A 18 3.099 6.224 -5.110 1.00 0.00 C ATOM 258 CG MET A 18 2.235 6.283 -6.352 1.00 0.00 C ATOM 259 SD MET A 18 2.950 5.549 -7.839 1.00 0.00 S ATOM 260 CE MET A 18 3.128 3.903 -7.104 1.00 0.00 C ATOM 0 H MET A 18 5.423 6.258 -3.835 1.00 0.00 H new ATOM 0 HA MET A 18 4.161 7.941 -5.922 1.00 0.00 H new ATOM 0 HB2 MET A 18 3.675 5.299 -5.118 1.00 0.00 H new ATOM 0 HB3 MET A 18 2.458 6.193 -4.229 1.00 0.00 H new ATOM 0 HG2 MET A 18 1.291 5.782 -6.140 1.00 0.00 H new ATOM 0 HG3 MET A 18 2.002 7.327 -6.561 1.00 0.00 H new ATOM 0 HE1 MET A 18 3.959 3.381 -7.578 1.00 0.00 H new ATOM 0 HE2 MET A 18 3.323 4.001 -6.036 1.00 0.00 H new ATOM 0 HE3 MET A 18 2.210 3.336 -7.255 1.00 0.00 H new ATOM 270 N LYS A 19 2.590 9.175 -4.472 1.00 0.00 N ATOM 271 CA LYS A 19 1.903 10.138 -3.554 1.00 0.00 C ATOM 272 C LYS A 19 0.444 9.865 -3.953 1.00 0.00 C ATOM 273 O LYS A 19 0.240 9.623 -5.132 1.00 0.00 O ATOM 274 CB LYS A 19 2.315 11.597 -3.890 1.00 0.00 C ATOM 275 CG LYS A 19 2.062 12.560 -2.675 1.00 0.00 C ATOM 276 CD LYS A 19 0.600 12.482 -2.155 1.00 0.00 C ATOM 277 CE LYS A 19 0.299 13.549 -1.090 1.00 0.00 C ATOM 278 NZ LYS A 19 0.446 14.898 -1.703 1.00 0.00 N ATOM 0 H LYS A 19 2.352 9.260 -5.460 1.00 0.00 H new ATOM 0 HA LYS A 19 2.122 10.022 -2.493 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.370 11.625 -4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.751 11.945 -4.755 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.747 12.308 -1.866 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.285 13.584 -2.974 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.087 12.604 -2.992 1.00 0.00 H new ATOM 0 HD3 LYS A 19 0.419 11.492 -1.735 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -0.711 13.420 -0.702 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.981 13.442 -0.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.065 15.598 -1.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.453 15.153 -1.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.053 14.887 -2.666 1.00 0.00 H new ATOM 292 N CYS A 20 -0.548 9.885 -3.080 1.00 0.00 N ATOM 293 CA CYS A 20 -1.890 9.603 -3.642 1.00 0.00 C ATOM 294 C CYS A 20 -2.350 10.952 -4.189 1.00 0.00 C ATOM 295 O CYS A 20 -2.306 11.942 -3.478 1.00 0.00 O ATOM 296 CB CYS A 20 -2.793 9.084 -2.533 1.00 0.00 C ATOM 297 SG CYS A 20 -3.767 7.657 -3.052 1.00 0.00 S ATOM 0 H CYS A 20 -0.486 10.071 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.901 8.841 -4.422 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.185 8.811 -1.670 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.464 9.881 -2.211 1.00 0.00 H new ATOM 302 N ILE A 21 -2.766 10.921 -5.427 1.00 0.00 N ATOM 303 CA ILE A 21 -3.244 12.129 -6.159 1.00 0.00 C ATOM 304 C ILE A 21 -4.747 12.193 -6.124 1.00 0.00 C ATOM 305 O ILE A 21 -5.382 11.205 -5.832 1.00 0.00 O ATOM 306 CB ILE A 21 -2.789 12.050 -7.614 1.00 0.00 C ATOM 307 CG1 ILE A 21 -1.396 11.458 -7.722 1.00 0.00 C ATOM 308 CG2 ILE A 21 -2.813 13.427 -8.314 1.00 0.00 C ATOM 309 CD1 ILE A 21 -0.390 12.124 -6.813 1.00 0.00 C ATOM 0 H ILE A 21 -2.794 10.067 -5.984 1.00 0.00 H new ATOM 0 HA ILE A 21 -2.831 13.018 -5.683 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.501 11.398 -8.120 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -1.441 10.395 -7.485 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -1.053 11.540 -8.753 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -2.481 13.316 -9.346 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -3.828 13.825 -8.300 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -2.147 14.113 -7.790 1.00 0.00 H new ATOM 0 HD11 ILE A 21 0.584 11.652 -6.941 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -0.317 13.182 -7.065 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -0.711 12.019 -5.777 1.00 0.00 H new ATOM 321 N TYR A 22 -5.195 13.367 -6.453 1.00 0.00 N ATOM 322 CA TYR A 22 -6.639 13.730 -6.490 1.00 0.00 C ATOM 323 C TYR A 22 -7.096 14.217 -7.878 1.00 0.00 C ATOM 324 O TYR A 22 -8.111 13.763 -8.365 1.00 0.00 O ATOM 325 CB TYR A 22 -6.762 14.788 -5.379 1.00 0.00 C ATOM 326 CG TYR A 22 -6.157 14.112 -4.139 1.00 0.00 C ATOM 327 CD1 TYR A 22 -6.852 13.176 -3.400 1.00 0.00 C ATOM 328 CD2 TYR A 22 -4.856 14.397 -3.796 1.00 0.00 C ATOM 329 CE1 TYR A 22 -6.250 12.526 -2.341 1.00 0.00 C ATOM 330 CE2 TYR A 22 -4.262 13.755 -2.748 1.00 0.00 C ATOM 331 CZ TYR A 22 -4.941 12.814 -2.009 1.00 0.00 C ATOM 332 OH TYR A 22 -4.277 12.176 -0.979 1.00 0.00 O ATOM 0 H TYR A 22 -4.580 14.138 -6.714 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.301 12.881 -6.318 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.223 15.700 -5.637 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.802 15.069 -5.211 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.877 12.950 -3.653 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.301 15.133 -4.359 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.803 11.793 -1.773 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.239 13.990 -2.494 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.364 12.525 -0.912 1.00 0.00 H new ATOM 342 N ALA A 23 -6.312 15.122 -8.422 1.00 0.00 N ATOM 343 CA ALA A 23 -6.489 15.789 -9.759 1.00 0.00 C ATOM 344 C ALA A 23 -6.749 17.247 -9.374 1.00 0.00 C ATOM 345 O ALA A 23 -6.325 17.689 -8.324 1.00 0.00 O ATOM 346 CB ALA A 23 -7.723 15.233 -10.550 1.00 0.00 C ATOM 0 H ALA A 23 -5.476 15.454 -7.941 1.00 0.00 H new ATOM 0 HA ALA A 23 -5.629 15.630 -10.410 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -7.804 15.749 -11.507 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -7.593 14.165 -10.723 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.631 15.398 -9.970 1.00 0.00 H new ATOM 352 N TRP A 24 -7.431 17.944 -10.237 1.00 0.00 N ATOM 353 CA TRP A 24 -7.773 19.377 -9.990 1.00 0.00 C ATOM 354 C TRP A 24 -9.201 19.297 -9.401 1.00 0.00 C ATOM 355 O TRP A 24 -9.621 20.116 -8.609 1.00 0.00 O ATOM 356 CB TRP A 24 -7.748 20.152 -11.348 1.00 0.00 C ATOM 357 CG TRP A 24 -8.890 19.617 -12.220 1.00 0.00 C ATOM 358 CD1 TRP A 24 -8.892 18.664 -13.208 1.00 0.00 C ATOM 359 CD2 TRP A 24 -10.191 20.001 -12.094 1.00 0.00 C ATOM 360 NE1 TRP A 24 -10.102 18.461 -13.666 1.00 0.00 N ATOM 361 CE2 TRP A 24 -10.915 19.255 -13.010 1.00 0.00 C ATOM 362 CE3 TRP A 24 -10.809 20.917 -11.258 1.00 0.00 C ATOM 363 CZ2 TRP A 24 -12.296 19.442 -13.075 1.00 0.00 C ATOM 364 CZ3 TRP A 24 -12.173 21.100 -11.326 1.00 0.00 C ATOM 365 CH2 TRP A 24 -12.927 20.362 -12.235 1.00 0.00 C ATOM 0 H TRP A 24 -7.775 17.575 -11.124 1.00 0.00 H new ATOM 0 HA TRP A 24 -7.084 19.900 -9.327 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.867 21.222 -11.178 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -6.790 20.013 -11.848 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -8.011 18.149 -13.561 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.365 17.804 -14.400 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -10.222 21.487 -10.553 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -12.882 18.871 -13.780 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -12.656 21.814 -10.676 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -13.997 20.501 -12.290 1.00 0.00 H new ATOM 376 N TYR A 25 -9.884 18.277 -9.855 1.00 0.00 N ATOM 377 CA TYR A 25 -11.279 17.972 -9.450 1.00 0.00 C ATOM 378 C TYR A 25 -11.275 17.410 -8.008 1.00 0.00 C ATOM 379 O TYR A 25 -10.234 17.172 -7.429 1.00 0.00 O ATOM 380 CB TYR A 25 -11.827 16.945 -10.471 1.00 0.00 C ATOM 381 CG TYR A 25 -13.209 16.465 -10.033 1.00 0.00 C ATOM 382 CD1 TYR A 25 -14.300 17.311 -10.046 1.00 0.00 C ATOM 383 CD2 TYR A 25 -13.364 15.170 -9.592 1.00 0.00 C ATOM 384 CE1 TYR A 25 -15.528 16.858 -9.618 1.00 0.00 C ATOM 385 CE2 TYR A 25 -14.591 14.724 -9.166 1.00 0.00 C ATOM 386 CZ TYR A 25 -15.676 15.565 -9.175 1.00 0.00 C ATOM 387 OH TYR A 25 -16.900 15.118 -8.735 1.00 0.00 O ATOM 0 H TYR A 25 -9.503 17.611 -10.527 1.00 0.00 H new ATOM 0 HA TYR A 25 -11.914 18.858 -9.449 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -11.886 17.399 -11.460 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -11.146 16.098 -10.549 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -14.190 18.328 -10.392 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -12.516 14.501 -9.581 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -16.380 17.522 -9.630 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.703 13.706 -8.822 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.826 14.180 -8.459 1.00 0.00 H new ATOM 397 N ASN A 26 -12.445 17.196 -7.467 1.00 0.00 N ATOM 398 CA ASN A 26 -12.559 16.658 -6.078 1.00 0.00 C ATOM 399 C ASN A 26 -13.039 15.206 -6.168 1.00 0.00 C ATOM 400 O ASN A 26 -14.224 14.937 -6.228 1.00 0.00 O ATOM 401 CB ASN A 26 -13.570 17.510 -5.283 1.00 0.00 C ATOM 402 CG ASN A 26 -13.631 17.078 -3.807 1.00 0.00 C ATOM 403 OD1 ASN A 26 -13.017 16.015 -3.367 1.00 0.00 O flip ATOM 404 ND2 ASN A 26 -14.263 17.732 -3.006 1.00 0.00 N flip ATOM 0 H ASN A 26 -13.336 17.372 -7.932 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.597 16.696 -5.568 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.290 18.562 -5.345 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.559 17.417 -5.732 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -14.758 18.571 -3.310 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.300 17.444 -2.028 1.00 0.00 H new ATOM 411 N GLN A 27 -12.071 14.325 -6.177 1.00 0.00 N ATOM 412 CA GLN A 27 -12.345 12.858 -6.257 1.00 0.00 C ATOM 413 C GLN A 27 -11.696 12.285 -4.987 1.00 0.00 C ATOM 414 O GLN A 27 -11.599 12.990 -3.999 1.00 0.00 O ATOM 415 CB GLN A 27 -11.683 12.280 -7.553 1.00 0.00 C ATOM 416 CG GLN A 27 -12.656 11.306 -8.291 1.00 0.00 C ATOM 417 CD GLN A 27 -13.086 10.152 -7.379 1.00 0.00 C ATOM 418 OE1 GLN A 27 -12.270 9.360 -6.958 1.00 0.00 O ATOM 419 NE2 GLN A 27 -14.333 10.015 -7.039 1.00 0.00 N ATOM 0 H GLN A 27 -11.081 14.567 -6.131 1.00 0.00 H new ATOM 0 HA GLN A 27 -13.405 12.611 -6.311 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.405 13.097 -8.219 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.764 11.754 -7.293 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.536 11.854 -8.628 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -12.169 10.907 -9.181 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.031 10.673 -7.385 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -14.613 9.249 -6.426 1.00 0.00 H new ATOM 428 N GLN A 28 -11.274 11.049 -5.044 1.00 0.00 N ATOM 429 CA GLN A 28 -10.630 10.405 -3.864 1.00 0.00 C ATOM 430 C GLN A 28 -9.124 10.385 -4.183 1.00 0.00 C ATOM 431 O GLN A 28 -8.670 11.306 -4.836 1.00 0.00 O ATOM 432 CB GLN A 28 -11.241 8.992 -3.706 1.00 0.00 C ATOM 433 CG GLN A 28 -11.083 8.497 -2.230 1.00 0.00 C ATOM 434 CD GLN A 28 -12.320 7.673 -1.845 1.00 0.00 C ATOM 435 OE1 GLN A 28 -13.440 8.094 -2.037 1.00 0.00 O ATOM 436 NE2 GLN A 28 -12.193 6.501 -1.298 1.00 0.00 N ATOM 0 H GLN A 28 -11.350 10.453 -5.868 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.789 10.925 -2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -12.296 9.011 -3.980 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.748 8.297 -4.385 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -10.182 7.892 -2.130 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.973 9.347 -1.557 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -11.264 6.118 -1.123 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.022 5.964 -1.044 1.00 0.00 H new ATOM 445 N GLY A 29 -8.374 9.390 -3.772 1.00 0.00 N ATOM 446 CA GLY A 29 -6.905 9.444 -4.102 1.00 0.00 C ATOM 447 C GLY A 29 -6.471 8.569 -5.271 1.00 0.00 C ATOM 448 O GLY A 29 -7.298 8.039 -5.979 1.00 0.00 O ATOM 0 H GLY A 29 -8.691 8.576 -3.246 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -6.636 10.477 -4.323 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -6.339 9.149 -3.218 1.00 0.00 H new ATOM 452 N SER A 30 -5.179 8.443 -5.471 1.00 0.00 N ATOM 453 CA SER A 30 -4.652 7.587 -6.589 1.00 0.00 C ATOM 454 C SER A 30 -3.137 7.445 -6.539 1.00 0.00 C ATOM 455 O SER A 30 -2.436 8.417 -6.365 1.00 0.00 O ATOM 456 CB SER A 30 -5.056 8.197 -7.936 1.00 0.00 C ATOM 457 OG SER A 30 -4.616 9.542 -7.833 1.00 0.00 O ATOM 0 H SER A 30 -4.462 8.898 -4.906 1.00 0.00 H new ATOM 0 HA SER A 30 -5.085 6.594 -6.473 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.580 7.681 -8.770 1.00 0.00 H new ATOM 0 HB3 SER A 30 -6.132 8.138 -8.097 1.00 0.00 H new ATOM 0 HG SER A 30 -5.122 9.999 -7.128 1.00 0.00 H new ATOM 463 N CYS A 31 -2.644 6.253 -6.705 1.00 0.00 N ATOM 464 CA CYS A 31 -1.172 6.066 -6.664 1.00 0.00 C ATOM 465 C CYS A 31 -0.485 6.672 -7.895 1.00 0.00 C ATOM 466 O CYS A 31 -0.443 5.980 -8.899 1.00 0.00 O ATOM 467 CB CYS A 31 -0.859 4.555 -6.600 1.00 0.00 C ATOM 468 SG CYS A 31 -0.799 3.749 -4.986 1.00 0.00 S ATOM 0 H CYS A 31 -3.191 5.407 -6.866 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.790 6.578 -5.781 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.607 4.037 -7.200 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.104 4.396 -7.085 1.00 0.00 H new ATOM 473 N GLN A 32 0.019 7.892 -7.836 1.00 0.00 N ATOM 474 CA GLN A 32 0.689 8.413 -9.073 1.00 0.00 C ATOM 475 C GLN A 32 2.057 8.863 -8.629 1.00 0.00 C ATOM 476 O GLN A 32 2.256 9.431 -7.563 1.00 0.00 O ATOM 477 CB GLN A 32 -0.006 9.622 -9.704 1.00 0.00 C ATOM 478 CG GLN A 32 -1.525 9.375 -10.033 1.00 0.00 C ATOM 479 CD GLN A 32 -1.719 8.866 -11.480 1.00 0.00 C ATOM 480 OE1 GLN A 32 -1.342 7.774 -11.851 1.00 0.00 O ATOM 481 NE2 GLN A 32 -2.310 9.641 -12.347 1.00 0.00 N ATOM 0 H GLN A 32 -0.002 8.517 -7.030 1.00 0.00 H new ATOM 0 HA GLN A 32 0.681 7.624 -9.825 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.077 10.472 -9.027 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.516 9.893 -10.621 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.936 8.648 -9.333 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.083 10.301 -9.895 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.638 10.565 -12.065 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.444 9.323 -13.307 1.00 0.00 H new ATOM 490 N THR A 33 2.989 8.601 -9.488 1.00 0.00 N ATOM 491 CA THR A 33 4.365 8.980 -9.163 1.00 0.00 C ATOM 492 C THR A 33 4.629 10.446 -9.405 1.00 0.00 C ATOM 493 O THR A 33 5.492 10.823 -10.180 1.00 0.00 O ATOM 494 CB THR A 33 5.331 8.165 -10.028 1.00 0.00 C ATOM 495 OG1 THR A 33 4.547 7.447 -10.979 1.00 0.00 O ATOM 496 CG2 THR A 33 5.982 7.194 -9.152 1.00 0.00 C ATOM 0 H THR A 33 2.853 8.145 -10.390 1.00 0.00 H new ATOM 0 HA THR A 33 4.515 8.778 -8.102 1.00 0.00 H new ATOM 0 HB THR A 33 6.065 8.800 -10.525 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.136 6.914 -11.553 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.681 6.591 -9.732 1.00 0.00 H new ATOM 0 HG22 THR A 33 6.523 7.719 -8.365 1.00 0.00 H new ATOM 0 HG23 THR A 33 5.229 6.546 -8.704 1.00 0.00 H new ATOM 504 N THR A 34 3.892 11.285 -8.753 1.00 0.00 N ATOM 505 CA THR A 34 4.191 12.697 -9.015 1.00 0.00 C ATOM 506 C THR A 34 3.869 13.540 -7.831 1.00 0.00 C ATOM 507 O THR A 34 3.304 13.048 -6.878 1.00 0.00 O ATOM 508 CB THR A 34 3.411 13.123 -10.285 1.00 0.00 C ATOM 509 OG1 THR A 34 3.729 14.501 -10.489 1.00 0.00 O ATOM 510 CG2 THR A 34 1.911 13.029 -10.013 1.00 0.00 C ATOM 0 H THR A 34 3.144 11.073 -8.093 1.00 0.00 H new ATOM 0 HA THR A 34 5.257 12.837 -9.194 1.00 0.00 H new ATOM 0 HB THR A 34 3.667 12.496 -11.139 1.00 0.00 H new ATOM 0 HG1 THR A 34 3.263 14.830 -11.286 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.360 13.328 -10.905 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.652 12.003 -9.754 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.649 13.689 -9.186 1.00 0.00 H new ATOM 518 N ILE A 35 4.272 14.772 -7.974 1.00 0.00 N ATOM 519 CA ILE A 35 4.126 15.877 -6.982 1.00 0.00 C ATOM 520 C ILE A 35 5.276 15.621 -6.008 1.00 0.00 C ATOM 521 O ILE A 35 6.059 16.485 -5.676 1.00 0.00 O ATOM 522 CB ILE A 35 2.711 15.811 -6.276 1.00 0.00 C ATOM 523 CG1 ILE A 35 2.244 17.258 -5.945 1.00 0.00 C ATOM 524 CG2 ILE A 35 2.715 15.035 -4.936 1.00 0.00 C ATOM 525 CD1 ILE A 35 1.890 18.014 -7.246 1.00 0.00 C ATOM 0 H ILE A 35 4.742 15.081 -8.825 1.00 0.00 H new ATOM 0 HA ILE A 35 4.172 16.874 -7.421 1.00 0.00 H new ATOM 0 HB ILE A 35 2.053 15.292 -6.973 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.376 17.226 -5.286 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.031 17.789 -5.410 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.710 15.034 -4.513 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.036 14.008 -5.111 1.00 0.00 H new ATOM 0 HG23 ILE A 35 3.401 15.516 -4.239 1.00 0.00 H new ATOM 0 HD11 ILE A 35 1.565 19.025 -7.002 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.768 18.061 -7.890 1.00 0.00 H new ATOM 0 HD13 ILE A 35 1.087 17.490 -7.765 1.00 0.00 H new ATOM 537 N THR A 36 5.331 14.406 -5.549 1.00 0.00 N ATOM 538 CA THR A 36 6.377 13.955 -4.600 1.00 0.00 C ATOM 539 C THR A 36 6.538 12.462 -4.914 1.00 0.00 C ATOM 540 O THR A 36 6.665 11.645 -4.025 1.00 0.00 O ATOM 541 CB THR A 36 5.859 14.204 -3.172 1.00 0.00 C ATOM 542 OG1 THR A 36 5.414 15.555 -3.153 1.00 0.00 O ATOM 543 CG2 THR A 36 7.001 14.228 -2.155 1.00 0.00 C ATOM 0 H THR A 36 4.664 13.678 -5.805 1.00 0.00 H new ATOM 0 HA THR A 36 7.333 14.472 -4.685 1.00 0.00 H new ATOM 0 HB THR A 36 5.123 13.436 -2.934 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.069 15.773 -2.262 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.597 14.406 -1.158 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.522 13.270 -2.170 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.700 15.025 -2.411 1.00 0.00 H new ATOM 551 N GLY A 37 6.526 12.135 -6.183 1.00 0.00 N ATOM 552 CA GLY A 37 6.677 10.696 -6.567 1.00 0.00 C ATOM 553 C GLY A 37 7.986 10.432 -7.280 1.00 0.00 C ATOM 554 O GLY A 37 8.084 9.617 -8.176 1.00 0.00 O ATOM 0 H GLY A 37 6.420 12.789 -6.958 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.620 10.075 -5.673 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.848 10.404 -7.212 1.00 0.00 H new ATOM 558 N LEU A 38 8.967 11.159 -6.842 1.00 0.00 N ATOM 559 CA LEU A 38 10.325 11.015 -7.436 1.00 0.00 C ATOM 560 C LEU A 38 11.356 11.434 -6.399 1.00 0.00 C ATOM 561 O LEU A 38 12.180 10.669 -5.940 1.00 0.00 O ATOM 562 CB LEU A 38 10.357 11.896 -8.702 1.00 0.00 C ATOM 563 CG LEU A 38 11.785 12.016 -9.300 1.00 0.00 C ATOM 564 CD1 LEU A 38 12.322 10.625 -9.723 1.00 0.00 C ATOM 565 CD2 LEU A 38 11.714 12.917 -10.540 1.00 0.00 C ATOM 0 H LEU A 38 8.891 11.850 -6.096 1.00 0.00 H new ATOM 0 HA LEU A 38 10.557 9.988 -7.719 1.00 0.00 H new ATOM 0 HB2 LEU A 38 9.686 11.476 -9.451 1.00 0.00 H new ATOM 0 HB3 LEU A 38 9.982 12.890 -8.460 1.00 0.00 H new ATOM 0 HG LEU A 38 12.454 12.435 -8.548 1.00 0.00 H new ATOM 0 HD11 LEU A 38 13.324 10.733 -10.139 1.00 0.00 H new ATOM 0 HD12 LEU A 38 12.359 9.969 -8.853 1.00 0.00 H new ATOM 0 HD13 LEU A 38 11.661 10.193 -10.475 1.00 0.00 H new ATOM 0 HD21 LEU A 38 12.708 13.015 -10.976 1.00 0.00 H new ATOM 0 HD22 LEU A 38 11.038 12.475 -11.272 1.00 0.00 H new ATOM 0 HD23 LEU A 38 11.345 13.902 -10.254 1.00 0.00 H new ATOM 577 N PHE A 39 11.264 12.677 -6.032 1.00 0.00 N ATOM 578 CA PHE A 39 12.202 13.261 -5.024 1.00 0.00 C ATOM 579 C PHE A 39 11.557 13.083 -3.652 1.00 0.00 C ATOM 580 O PHE A 39 11.377 14.002 -2.876 1.00 0.00 O ATOM 581 CB PHE A 39 12.423 14.764 -5.364 1.00 0.00 C ATOM 582 CG PHE A 39 11.107 15.362 -5.891 1.00 0.00 C ATOM 583 CD1 PHE A 39 10.807 15.279 -7.240 1.00 0.00 C ATOM 584 CD2 PHE A 39 10.203 15.960 -5.039 1.00 0.00 C ATOM 585 CE1 PHE A 39 9.621 15.784 -7.728 1.00 0.00 C ATOM 586 CE2 PHE A 39 9.020 16.466 -5.525 1.00 0.00 C ATOM 587 CZ PHE A 39 8.727 16.379 -6.868 1.00 0.00 C ATOM 0 H PHE A 39 10.567 13.330 -6.391 1.00 0.00 H new ATOM 0 HA PHE A 39 13.175 12.770 -5.031 1.00 0.00 H new ATOM 0 HB2 PHE A 39 12.753 15.305 -4.477 1.00 0.00 H new ATOM 0 HB3 PHE A 39 13.209 14.868 -6.112 1.00 0.00 H new ATOM 0 HD1 PHE A 39 11.509 14.814 -7.916 1.00 0.00 H new ATOM 0 HD2 PHE A 39 10.425 16.031 -3.984 1.00 0.00 H new ATOM 0 HE1 PHE A 39 9.394 15.713 -8.782 1.00 0.00 H new ATOM 0 HE2 PHE A 39 8.318 16.934 -4.851 1.00 0.00 H new ATOM 0 HZ PHE A 39 7.797 16.777 -7.245 1.00 0.00 H new ATOM 597 N LYS A 40 11.240 11.840 -3.425 1.00 0.00 N ATOM 598 CA LYS A 40 10.593 11.376 -2.163 1.00 0.00 C ATOM 599 C LYS A 40 11.486 10.264 -1.641 1.00 0.00 C ATOM 600 O LYS A 40 12.086 9.562 -2.430 1.00 0.00 O ATOM 601 CB LYS A 40 9.188 10.826 -2.491 1.00 0.00 C ATOM 602 CG LYS A 40 8.478 10.102 -1.299 1.00 0.00 C ATOM 603 CD LYS A 40 8.175 11.080 -0.130 1.00 0.00 C ATOM 604 CE LYS A 40 7.280 10.383 0.918 1.00 0.00 C ATOM 605 NZ LYS A 40 7.990 9.192 1.479 1.00 0.00 N ATOM 0 H LYS A 40 11.411 11.091 -4.095 1.00 0.00 H new ATOM 0 HA LYS A 40 10.478 12.174 -1.430 1.00 0.00 H new ATOM 0 HB2 LYS A 40 8.558 11.650 -2.825 1.00 0.00 H new ATOM 0 HB3 LYS A 40 9.270 10.129 -3.325 1.00 0.00 H new ATOM 0 HG2 LYS A 40 7.548 9.653 -1.648 1.00 0.00 H new ATOM 0 HG3 LYS A 40 9.109 9.289 -0.939 1.00 0.00 H new ATOM 0 HD2 LYS A 40 9.106 11.407 0.333 1.00 0.00 H new ATOM 0 HD3 LYS A 40 7.678 11.972 -0.510 1.00 0.00 H new ATOM 0 HE2 LYS A 40 7.031 11.080 1.718 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.340 10.075 0.460 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 7.718 9.063 2.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 7.728 8.344 0.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 9.018 9.339 1.417 1.00 0.00 H new ATOM 619 N LYS A 41 11.550 10.120 -0.348 1.00 0.00 N ATOM 620 CA LYS A 41 12.400 9.045 0.235 1.00 0.00 C ATOM 621 C LYS A 41 11.420 8.050 0.840 1.00 0.00 C ATOM 622 O LYS A 41 10.468 8.460 1.479 1.00 0.00 O ATOM 623 CB LYS A 41 13.332 9.648 1.333 1.00 0.00 C ATOM 624 CG LYS A 41 14.013 8.537 2.205 1.00 0.00 C ATOM 625 CD LYS A 41 14.859 7.568 1.327 1.00 0.00 C ATOM 626 CE LYS A 41 15.451 6.405 2.167 1.00 0.00 C ATOM 627 NZ LYS A 41 14.377 5.679 2.911 1.00 0.00 N ATOM 0 H LYS A 41 11.052 10.698 0.329 1.00 0.00 H new ATOM 0 HA LYS A 41 13.045 8.571 -0.505 1.00 0.00 H new ATOM 0 HB2 LYS A 41 14.101 10.259 0.860 1.00 0.00 H new ATOM 0 HB3 LYS A 41 12.752 10.309 1.977 1.00 0.00 H new ATOM 0 HG2 LYS A 41 14.652 9.002 2.956 1.00 0.00 H new ATOM 0 HG3 LYS A 41 13.249 7.973 2.741 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.237 7.162 0.530 1.00 0.00 H new ATOM 0 HD3 LYS A 41 15.668 8.121 0.850 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.978 5.711 1.512 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.184 6.797 2.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.717 5.439 3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 13.536 6.286 2.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.130 4.807 2.401 1.00 0.00 H new ATOM 641 N CYS A 42 11.678 6.793 0.616 1.00 0.00 N ATOM 642 CA CYS A 42 10.818 5.702 1.149 1.00 0.00 C ATOM 643 C CYS A 42 11.893 4.990 1.971 1.00 0.00 C ATOM 644 O CYS A 42 11.845 5.108 3.180 1.00 0.00 O ATOM 645 CB CYS A 42 10.288 4.818 -0.021 1.00 0.00 C ATOM 646 SG CYS A 42 8.966 3.629 0.315 1.00 0.00 S ATOM 647 OXT CYS A 42 12.759 4.378 1.371 1.00 0.00 O ATOM 0 H CYS A 42 12.475 6.468 0.068 1.00 0.00 H new ATOM 0 HA CYS A 42 9.919 5.988 1.695 1.00 0.00 H new ATOM 0 HB2 CYS A 42 9.939 5.487 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 42 11.135 4.264 -0.426 1.00 0.00 H new TER 652 CYS A 42