USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 348 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 NoAdj-H: A 30 HIS HD1 : A 30 HIS ND1 : A 54 ZNZN :(H bumps) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0453 K(o=-0.045,f=-0.72) USER MOD Single : A 7 ASN : amide:sc=-0.00697 X(o=-0.007,f=0) USER MOD Single : A 9 GLN : amide:sc= -1.84! K(o=-1.8!,f=-0.93) USER MOD Single : A 12 CYS SG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -1.01 K(o=-1,f=0.33) USER MOD Single : A 31 GLN : amide:sc= -0.766 K(o=-0.77,f=-8.1!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 MET CE :methyl 172:sc= -2.45! (180deg=-2.76!) USER MOD Single : A 43 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 46 TYR OH : rot 30:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -0.0269 X(o=-0.027,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -13.765 5.969 2.978 1.00 0.00 N ATOM 2 CA SER A 1 -12.346 5.815 3.413 1.00 0.00 C ATOM 3 C SER A 1 -11.387 5.676 2.213 1.00 0.00 C ATOM 4 O SER A 1 -11.436 4.698 1.444 1.00 0.00 O ATOM 5 CB SER A 1 -12.200 4.617 4.377 1.00 0.00 C ATOM 6 OG SER A 1 -12.970 4.815 5.567 1.00 0.00 O ATOM 0 H1 SER A 1 -14.377 6.059 3.814 1.00 0.00 H new ATOM 0 H2 SER A 1 -13.857 6.821 2.388 1.00 0.00 H new ATOM 0 H3 SER A 1 -14.052 5.134 2.428 1.00 0.00 H new ATOM 0 HA SER A 1 -12.066 6.725 3.944 1.00 0.00 H new ATOM 0 HB2 SER A 1 -12.524 3.704 3.878 1.00 0.00 H new ATOM 0 HB3 SER A 1 -11.150 4.482 4.638 1.00 0.00 H new ATOM 0 HG SER A 1 -12.861 4.042 6.159 1.00 0.00 H new ATOM 11 N VAL A 2 -10.532 6.662 2.057 1.00 0.00 N ATOM 12 CA VAL A 2 -9.554 6.681 0.994 1.00 0.00 C ATOM 13 C VAL A 2 -8.187 6.429 1.618 1.00 0.00 C ATOM 14 O VAL A 2 -7.885 6.990 2.666 1.00 0.00 O ATOM 15 CB VAL A 2 -9.544 8.063 0.289 1.00 0.00 C ATOM 16 CG1 VAL A 2 -8.571 8.073 -0.884 1.00 0.00 C ATOM 17 CG2 VAL A 2 -10.949 8.445 -0.171 1.00 0.00 C ATOM 0 H VAL A 2 -10.496 7.478 2.668 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.797 5.918 0.254 1.00 0.00 H new ATOM 0 HB VAL A 2 -9.206 8.806 1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.585 9.054 -1.360 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -7.565 7.858 -0.524 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.867 7.314 -1.609 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.919 9.417 -0.663 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.319 7.696 -0.871 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -11.613 8.495 0.692 1.00 0.00 H new ATOM 27 N CYS A 3 -7.374 5.572 1.008 1.00 0.00 N ATOM 28 CA CYS A 3 -6.060 5.276 1.555 1.00 0.00 C ATOM 29 C CYS A 3 -5.040 6.309 1.020 1.00 0.00 C ATOM 30 O CYS A 3 -5.421 7.234 0.288 1.00 0.00 O ATOM 31 CB CYS A 3 -5.623 3.837 1.159 1.00 0.00 C ATOM 32 SG CYS A 3 -4.447 3.742 -0.220 1.00 0.00 S ATOM 0 H CYS A 3 -7.600 5.077 0.145 1.00 0.00 H new ATOM 0 HA CYS A 3 -6.101 5.336 2.643 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.177 3.357 2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -6.512 3.263 0.898 1.00 0.00 H new ATOM 37 N ALA A 4 -3.770 6.132 1.357 1.00 0.00 N ATOM 38 CA ALA A 4 -2.738 7.003 0.883 1.00 0.00 C ATOM 39 C ALA A 4 -2.166 6.462 -0.431 1.00 0.00 C ATOM 40 O ALA A 4 -1.737 5.336 -0.486 1.00 0.00 O ATOM 41 CB ALA A 4 -1.625 7.123 1.923 1.00 0.00 C ATOM 0 H ALA A 4 -3.441 5.381 1.964 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.164 7.991 0.711 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -0.847 7.789 1.548 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -2.034 7.528 2.849 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -1.199 6.138 2.115 1.00 0.00 H new ATOM 47 N ALA A 5 -2.276 7.253 -1.489 1.00 0.00 N ATOM 48 CA ALA A 5 -1.657 7.009 -2.795 1.00 0.00 C ATOM 49 C ALA A 5 -2.069 8.130 -3.723 1.00 0.00 C ATOM 50 O ALA A 5 -3.238 8.504 -3.723 1.00 0.00 O ATOM 51 CB ALA A 5 -2.085 5.648 -3.401 1.00 0.00 C ATOM 0 H ALA A 5 -2.818 8.117 -1.466 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.575 6.976 -2.669 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.601 5.512 -4.368 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -1.788 4.842 -2.730 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -3.167 5.632 -3.531 1.00 0.00 H new ATOM 57 N GLN A 6 -1.105 8.698 -4.481 1.00 0.00 N ATOM 58 CA GLN A 6 -1.395 9.756 -5.485 1.00 0.00 C ATOM 59 C GLN A 6 -2.553 9.354 -6.403 1.00 0.00 C ATOM 60 O GLN A 6 -3.324 10.195 -6.853 1.00 0.00 O ATOM 61 CB GLN A 6 -0.145 10.057 -6.329 1.00 0.00 C ATOM 62 CG GLN A 6 1.006 10.664 -5.556 1.00 0.00 C ATOM 63 CD GLN A 6 2.203 10.936 -6.448 1.00 0.00 C ATOM 64 OE1 GLN A 6 2.436 10.234 -7.427 1.00 0.00 O ATOM 65 NE2 GLN A 6 2.960 11.960 -6.133 1.00 0.00 N ATOM 0 H GLN A 6 -0.119 8.444 -4.420 1.00 0.00 H new ATOM 0 HA GLN A 6 -1.685 10.654 -4.939 1.00 0.00 H new ATOM 0 HB2 GLN A 6 0.195 9.132 -6.794 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -0.422 10.736 -7.135 1.00 0.00 H new ATOM 0 HG2 GLN A 6 0.681 11.594 -5.091 1.00 0.00 H new ATOM 0 HG3 GLN A 6 1.298 9.990 -4.751 1.00 0.00 H new ATOM 0 HE21 GLN A 6 2.739 12.524 -5.312 1.00 0.00 H new ATOM 0 HE22 GLN A 6 3.769 12.192 -6.709 1.00 0.00 H new ATOM 74 N ASN A 7 -2.646 8.084 -6.683 1.00 0.00 N ATOM 75 CA ASN A 7 -3.753 7.556 -7.439 1.00 0.00 C ATOM 76 C ASN A 7 -4.291 6.326 -6.768 1.00 0.00 C ATOM 77 O ASN A 7 -3.780 5.219 -6.988 1.00 0.00 O ATOM 78 CB ASN A 7 -3.353 7.246 -8.890 1.00 0.00 C ATOM 79 CG ASN A 7 -4.532 6.777 -9.741 1.00 0.00 C ATOM 80 OD1 ASN A 7 -5.230 7.578 -10.341 1.00 0.00 O ATOM 81 ND2 ASN A 7 -4.746 5.486 -9.798 1.00 0.00 N ATOM 0 H ASN A 7 -1.960 7.386 -6.396 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.532 8.317 -7.471 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -2.917 8.138 -9.341 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -2.580 6.477 -8.893 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -5.517 5.121 -10.357 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -4.142 4.846 -9.283 1.00 0.00 H new ATOM 88 N CYS A 8 -5.273 6.491 -5.911 1.00 0.00 N ATOM 89 CA CYS A 8 -5.833 5.356 -5.282 1.00 0.00 C ATOM 90 C CYS A 8 -7.066 4.877 -6.018 1.00 0.00 C ATOM 91 O CYS A 8 -8.062 5.589 -6.137 1.00 0.00 O ATOM 92 CB CYS A 8 -6.113 5.544 -3.782 1.00 0.00 C ATOM 93 SG CYS A 8 -6.874 4.074 -3.002 1.00 0.00 S ATOM 0 H CYS A 8 -5.682 7.388 -5.649 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.069 4.581 -5.338 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.179 5.776 -3.271 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.772 6.402 -3.647 1.00 0.00 H new ATOM 98 N GLN A 9 -6.983 3.651 -6.489 1.00 0.00 N ATOM 99 CA GLN A 9 -8.063 2.979 -7.196 1.00 0.00 C ATOM 100 C GLN A 9 -9.218 2.670 -6.237 1.00 0.00 C ATOM 101 O GLN A 9 -10.300 2.285 -6.658 1.00 0.00 O ATOM 102 CB GLN A 9 -7.524 1.671 -7.761 1.00 0.00 C ATOM 103 CG GLN A 9 -6.333 1.823 -8.697 1.00 0.00 C ATOM 104 CD GLN A 9 -5.797 0.491 -9.162 1.00 0.00 C ATOM 105 OE1 GLN A 9 -6.520 -0.471 -9.272 1.00 0.00 O ATOM 106 NE2 GLN A 9 -4.521 0.435 -9.428 1.00 0.00 N ATOM 0 H GLN A 9 -6.145 3.077 -6.391 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.432 3.624 -7.994 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -7.237 1.024 -6.932 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -8.327 1.165 -8.297 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -6.627 2.416 -9.563 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -5.542 2.373 -8.188 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -3.941 1.268 -9.324 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.103 -0.442 -9.740 1.00 0.00 H new ATOM 115 N ARG A 10 -8.947 2.853 -4.936 1.00 0.00 N ATOM 116 CA ARG A 10 -9.893 2.559 -3.847 1.00 0.00 C ATOM 117 C ARG A 10 -10.553 1.159 -3.918 1.00 0.00 C ATOM 118 O ARG A 10 -11.739 1.039 -3.681 1.00 0.00 O ATOM 119 CB ARG A 10 -10.915 3.684 -3.754 1.00 0.00 C ATOM 120 CG ARG A 10 -10.327 4.956 -3.166 1.00 0.00 C ATOM 121 CD ARG A 10 -11.233 6.134 -3.373 1.00 0.00 C ATOM 122 NE ARG A 10 -11.271 6.538 -4.786 1.00 0.00 N ATOM 123 CZ ARG A 10 -12.307 7.137 -5.371 1.00 0.00 C ATOM 124 NH1 ARG A 10 -13.453 7.262 -4.718 1.00 0.00 N ATOM 125 NH2 ARG A 10 -12.211 7.561 -6.623 1.00 0.00 N ATOM 0 H ARG A 10 -8.052 3.214 -4.605 1.00 0.00 H new ATOM 0 HA ARG A 10 -9.314 2.515 -2.924 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -11.310 3.895 -4.748 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -11.755 3.358 -3.140 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -10.150 4.816 -2.100 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -9.359 5.156 -3.626 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -12.239 5.885 -3.037 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -10.891 6.970 -2.763 1.00 0.00 H new ATOM 0 HE ARG A 10 -10.448 6.347 -5.357 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -13.541 6.900 -3.769 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.247 7.720 -5.165 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -11.342 7.429 -7.141 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -13.006 8.019 -7.069 1.00 0.00 H new ATOM 139 N PRO A 11 -9.773 0.062 -4.173 1.00 0.00 N ATOM 140 CA PRO A 11 -10.339 -1.272 -4.240 1.00 0.00 C ATOM 141 C PRO A 11 -10.589 -1.826 -2.836 1.00 0.00 C ATOM 142 O PRO A 11 -9.685 -1.772 -1.951 1.00 0.00 O ATOM 143 CB PRO A 11 -9.234 -2.097 -4.946 1.00 0.00 C ATOM 144 CG PRO A 11 -8.203 -1.105 -5.359 1.00 0.00 C ATOM 145 CD PRO A 11 -8.334 0.023 -4.397 1.00 0.00 C ATOM 0 HA PRO A 11 -11.298 -1.297 -4.758 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.813 -2.845 -4.274 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -9.633 -2.631 -5.808 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.204 -1.539 -5.323 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.368 -0.770 -6.383 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -7.782 -0.160 -3.475 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.960 0.959 -4.812 1.00 0.00 H new ATOM 153 N CYS A 12 -11.763 -2.359 -2.626 1.00 0.00 N ATOM 154 CA CYS A 12 -12.107 -2.927 -1.361 1.00 0.00 C ATOM 155 C CYS A 12 -12.356 -4.412 -1.541 1.00 0.00 C ATOM 156 O CYS A 12 -13.301 -4.814 -2.198 1.00 0.00 O ATOM 157 CB CYS A 12 -13.339 -2.217 -0.775 1.00 0.00 C ATOM 158 SG CYS A 12 -13.816 -2.765 0.884 1.00 0.00 S ATOM 0 H CYS A 12 -12.502 -2.409 -3.328 1.00 0.00 H new ATOM 0 HA CYS A 12 -11.287 -2.791 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -13.143 -1.145 -0.746 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -14.182 -2.369 -1.449 1.00 0.00 H new ATOM 0 HG CYS A 12 -14.861 -2.099 1.277 1.00 0.00 H new ATOM 164 N LYS A 13 -11.471 -5.214 -0.998 1.00 0.00 N ATOM 165 CA LYS A 13 -11.562 -6.659 -1.071 1.00 0.00 C ATOM 166 C LYS A 13 -11.183 -7.193 0.289 1.00 0.00 C ATOM 167 O LYS A 13 -10.472 -6.524 1.035 1.00 0.00 O ATOM 168 CB LYS A 13 -10.604 -7.245 -2.149 1.00 0.00 C ATOM 169 CG LYS A 13 -10.874 -6.778 -3.583 1.00 0.00 C ATOM 170 CD LYS A 13 -9.891 -7.412 -4.564 1.00 0.00 C ATOM 171 CE LYS A 13 -10.161 -6.956 -6.001 1.00 0.00 C ATOM 172 NZ LYS A 13 -9.204 -7.558 -6.979 1.00 0.00 N ATOM 0 H LYS A 13 -10.655 -4.880 -0.485 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.574 -6.949 -1.353 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.580 -6.981 -1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.671 -8.333 -2.119 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.894 -7.038 -3.867 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.795 -5.692 -3.636 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.872 -7.147 -4.282 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.966 -8.498 -4.505 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.179 -7.226 -6.280 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.094 -5.869 -6.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.427 -7.219 -7.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.233 -7.280 -6.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.285 -8.594 -6.951 1.00 0.00 H new ATOM 186 N ASP A 14 -11.633 -8.369 0.611 1.00 0.00 N ATOM 187 CA ASP A 14 -11.358 -8.973 1.917 1.00 0.00 C ATOM 188 C ASP A 14 -10.097 -9.816 1.855 1.00 0.00 C ATOM 189 O ASP A 14 -9.612 -10.303 2.868 1.00 0.00 O ATOM 190 CB ASP A 14 -12.542 -9.847 2.339 1.00 0.00 C ATOM 191 CG ASP A 14 -12.737 -11.035 1.420 1.00 0.00 C ATOM 192 OD1 ASP A 14 -12.939 -10.820 0.181 1.00 0.00 O ATOM 193 OD2 ASP A 14 -12.733 -12.193 1.914 1.00 0.00 O ATOM 0 H ASP A 14 -12.200 -8.949 -0.008 1.00 0.00 H new ATOM 0 HA ASP A 14 -11.213 -8.178 2.648 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -12.384 -10.201 3.358 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -13.450 -9.245 2.348 1.00 0.00 H new ATOM 198 N LYS A 15 -9.563 -9.972 0.661 1.00 0.00 N ATOM 199 CA LYS A 15 -8.370 -10.769 0.456 1.00 0.00 C ATOM 200 C LYS A 15 -7.213 -9.885 0.004 1.00 0.00 C ATOM 201 O LYS A 15 -6.205 -10.377 -0.482 1.00 0.00 O ATOM 202 CB LYS A 15 -8.630 -11.889 -0.563 1.00 0.00 C ATOM 203 CG LYS A 15 -9.748 -12.854 -0.161 1.00 0.00 C ATOM 204 CD LYS A 15 -9.919 -13.953 -1.190 1.00 0.00 C ATOM 205 CE LYS A 15 -11.056 -14.903 -0.811 1.00 0.00 C ATOM 206 NZ LYS A 15 -11.228 -15.985 -1.809 1.00 0.00 N ATOM 0 H LYS A 15 -9.940 -9.553 -0.189 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.099 -11.233 1.404 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -8.881 -11.440 -1.524 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.710 -12.456 -0.706 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -9.521 -13.294 0.810 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -10.684 -12.306 -0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.122 -13.511 -2.165 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.989 -14.515 -1.282 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.853 -15.340 0.167 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -11.985 -14.340 -0.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.008 -16.607 -1.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -11.447 -15.570 -2.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -10.350 -16.539 -1.876 1.00 0.00 H new ATOM 220 N VAL A 16 -7.352 -8.584 0.188 1.00 0.00 N ATOM 221 CA VAL A 16 -6.291 -7.679 -0.176 1.00 0.00 C ATOM 222 C VAL A 16 -5.597 -7.114 1.069 1.00 0.00 C ATOM 223 O VAL A 16 -6.160 -6.324 1.822 1.00 0.00 O ATOM 224 CB VAL A 16 -6.751 -6.518 -1.138 1.00 0.00 C ATOM 225 CG1 VAL A 16 -7.839 -5.685 -0.491 1.00 0.00 C ATOM 226 CG2 VAL A 16 -5.566 -5.613 -1.500 1.00 0.00 C ATOM 0 H VAL A 16 -8.181 -8.140 0.583 1.00 0.00 H new ATOM 0 HA VAL A 16 -5.574 -8.274 -0.742 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.143 -6.975 -2.046 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -8.142 -4.890 -1.172 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.698 -6.318 -0.268 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -7.461 -5.247 0.433 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -5.905 -4.818 -2.165 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.152 -5.175 -0.592 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -4.798 -6.202 -2.001 1.00 0.00 H new ATOM 236 N ASP A 17 -4.419 -7.600 1.308 1.00 0.00 N ATOM 237 CA ASP A 17 -3.547 -7.068 2.370 1.00 0.00 C ATOM 238 C ASP A 17 -2.993 -5.692 1.987 1.00 0.00 C ATOM 239 O ASP A 17 -2.730 -5.411 0.805 1.00 0.00 O ATOM 240 CB ASP A 17 -2.420 -8.058 2.746 1.00 0.00 C ATOM 241 CG ASP A 17 -2.972 -9.325 3.404 1.00 0.00 C ATOM 242 OD1 ASP A 17 -3.499 -10.182 2.710 1.00 0.00 O ATOM 243 OD2 ASP A 17 -2.908 -9.431 4.624 1.00 0.00 O ATOM 0 H ASP A 17 -4.013 -8.376 0.786 1.00 0.00 H new ATOM 0 HA ASP A 17 -4.159 -6.942 3.263 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.860 -8.328 1.851 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.720 -7.571 3.425 1.00 0.00 H new ATOM 248 N TRP A 18 -2.823 -4.852 2.986 1.00 0.00 N ATOM 249 CA TRP A 18 -2.417 -3.444 2.834 1.00 0.00 C ATOM 250 C TRP A 18 -0.986 -3.251 3.325 1.00 0.00 C ATOM 251 O TRP A 18 -0.475 -4.082 4.082 1.00 0.00 O ATOM 252 CB TRP A 18 -3.355 -2.540 3.659 1.00 0.00 C ATOM 253 CG TRP A 18 -4.808 -2.584 3.251 1.00 0.00 C ATOM 254 CD1 TRP A 18 -5.578 -3.692 3.091 1.00 0.00 C ATOM 255 CD2 TRP A 18 -5.667 -1.474 3.021 1.00 0.00 C ATOM 256 NE1 TRP A 18 -6.840 -3.352 2.719 1.00 0.00 N ATOM 257 CE2 TRP A 18 -6.936 -1.992 2.686 1.00 0.00 C ATOM 258 CE3 TRP A 18 -5.489 -0.088 3.055 1.00 0.00 C ATOM 259 CZ2 TRP A 18 -8.018 -1.175 2.389 1.00 0.00 C ATOM 260 CZ3 TRP A 18 -6.569 0.722 2.764 1.00 0.00 C ATOM 261 CH2 TRP A 18 -7.816 0.182 2.435 1.00 0.00 C ATOM 0 H TRP A 18 -2.964 -5.124 3.959 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.477 -3.177 1.779 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.279 -2.825 4.708 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.003 -1.511 3.582 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -5.234 -4.705 3.239 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.592 -4.006 2.500 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -4.529 0.340 3.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.981 -1.591 2.132 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.448 1.795 2.791 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.638 0.847 2.212 1.00 0.00 H new ATOM 272 N VAL A 19 -0.343 -2.166 2.906 1.00 0.00 N ATOM 273 CA VAL A 19 1.026 -1.880 3.314 1.00 0.00 C ATOM 274 C VAL A 19 1.130 -0.497 3.963 1.00 0.00 C ATOM 275 O VAL A 19 0.507 0.449 3.513 1.00 0.00 O ATOM 276 CB VAL A 19 2.043 -1.965 2.137 1.00 0.00 C ATOM 277 CG1 VAL A 19 2.200 -3.387 1.649 1.00 0.00 C ATOM 278 CG2 VAL A 19 1.630 -1.047 0.983 1.00 0.00 C ATOM 0 H VAL A 19 -0.750 -1.469 2.282 1.00 0.00 H new ATOM 0 HA VAL A 19 1.285 -2.652 4.038 1.00 0.00 H new ATOM 0 HB VAL A 19 3.008 -1.627 2.515 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.916 -3.413 0.828 1.00 0.00 H new ATOM 0 HG12 VAL A 19 2.561 -4.014 2.465 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.237 -3.761 1.302 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.358 -1.127 0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.647 -1.343 0.616 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.590 -0.016 1.335 1.00 0.00 H new ATOM 288 N GLN A 20 1.905 -0.413 5.020 1.00 0.00 N ATOM 289 CA GLN A 20 2.166 0.841 5.724 1.00 0.00 C ATOM 290 C GLN A 20 3.582 1.284 5.416 1.00 0.00 C ATOM 291 O GLN A 20 4.479 0.456 5.320 1.00 0.00 O ATOM 292 CB GLN A 20 2.012 0.661 7.243 1.00 0.00 C ATOM 293 CG GLN A 20 2.237 1.945 8.036 1.00 0.00 C ATOM 294 CD GLN A 20 2.153 1.750 9.538 1.00 0.00 C ATOM 295 OE1 GLN A 20 1.443 0.884 10.032 1.00 0.00 O ATOM 296 NE2 GLN A 20 2.887 2.546 10.272 1.00 0.00 N ATOM 0 H GLN A 20 2.382 -1.218 5.427 1.00 0.00 H new ATOM 0 HA GLN A 20 1.447 1.590 5.392 1.00 0.00 H new ATOM 0 HB2 GLN A 20 1.012 0.283 7.456 1.00 0.00 H new ATOM 0 HB3 GLN A 20 2.719 -0.096 7.584 1.00 0.00 H new ATOM 0 HG2 GLN A 20 3.217 2.351 7.784 1.00 0.00 H new ATOM 0 HG3 GLN A 20 1.497 2.685 7.732 1.00 0.00 H new ATOM 0 HE21 GLN A 20 3.468 3.258 9.828 1.00 0.00 H new ATOM 0 HE22 GLN A 20 2.879 2.455 11.288 1.00 0.00 H new ATOM 305 N CYS A 21 3.783 2.565 5.205 1.00 0.00 N ATOM 306 CA CYS A 21 5.126 3.037 5.012 1.00 0.00 C ATOM 307 C CYS A 21 5.727 3.450 6.358 1.00 0.00 C ATOM 308 O CYS A 21 5.455 4.554 6.891 1.00 0.00 O ATOM 309 CB CYS A 21 5.231 4.164 3.955 1.00 0.00 C ATOM 310 SG CYS A 21 4.422 5.710 4.367 1.00 0.00 S ATOM 0 H CYS A 21 3.054 3.277 5.164 1.00 0.00 H new ATOM 0 HA CYS A 21 5.711 2.213 4.604 1.00 0.00 H new ATOM 0 HB2 CYS A 21 6.286 4.367 3.774 1.00 0.00 H new ATOM 0 HB3 CYS A 21 4.812 3.796 3.019 1.00 0.00 H new ATOM 315 N ASP A 22 6.557 2.588 6.890 1.00 0.00 N ATOM 316 CA ASP A 22 7.171 2.769 8.223 1.00 0.00 C ATOM 317 C ASP A 22 8.415 3.663 8.149 1.00 0.00 C ATOM 318 O ASP A 22 9.269 3.657 9.033 1.00 0.00 O ATOM 319 CB ASP A 22 7.486 1.406 8.894 1.00 0.00 C ATOM 320 CG ASP A 22 6.237 0.652 9.395 1.00 0.00 C ATOM 321 OD1 ASP A 22 5.449 0.152 8.562 1.00 0.00 O ATOM 322 OD2 ASP A 22 6.040 0.571 10.633 1.00 0.00 O ATOM 0 H ASP A 22 6.841 1.727 6.423 1.00 0.00 H new ATOM 0 HA ASP A 22 6.442 3.278 8.853 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.017 0.775 8.181 1.00 0.00 H new ATOM 0 HB3 ASP A 22 8.159 1.573 9.735 1.00 0.00 H new ATOM 327 N GLY A 23 8.447 4.502 7.122 1.00 0.00 N ATOM 328 CA GLY A 23 9.542 5.403 6.923 1.00 0.00 C ATOM 329 C GLY A 23 9.265 6.791 7.511 1.00 0.00 C ATOM 330 O GLY A 23 10.128 7.667 7.480 1.00 0.00 O ATOM 0 H GLY A 23 7.714 4.567 6.416 1.00 0.00 H new ATOM 0 HA2 GLY A 23 10.439 4.988 7.382 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.744 5.496 5.856 1.00 0.00 H new ATOM 334 N GLY A 24 8.051 7.011 8.032 1.00 0.00 N ATOM 335 CA GLY A 24 7.763 8.313 8.623 1.00 0.00 C ATOM 336 C GLY A 24 6.326 8.833 8.445 1.00 0.00 C ATOM 337 O GLY A 24 5.909 9.725 9.187 1.00 0.00 O ATOM 0 H GLY A 24 7.287 6.335 8.055 1.00 0.00 H new ATOM 0 HA2 GLY A 24 7.980 8.261 9.690 1.00 0.00 H new ATOM 0 HA3 GLY A 24 8.448 9.044 8.194 1.00 0.00 H new ATOM 341 N CYS A 25 5.567 8.317 7.461 1.00 0.00 N ATOM 342 CA CYS A 25 4.189 8.834 7.277 1.00 0.00 C ATOM 343 C CYS A 25 3.214 7.996 8.102 1.00 0.00 C ATOM 344 O CYS A 25 2.218 8.506 8.623 1.00 0.00 O ATOM 345 CB CYS A 25 3.730 8.761 5.810 1.00 0.00 C ATOM 346 SG CYS A 25 4.924 9.338 4.592 1.00 0.00 S ATOM 0 H CYS A 25 5.857 7.585 6.813 1.00 0.00 H new ATOM 0 HA CYS A 25 4.197 9.876 7.596 1.00 0.00 H new ATOM 0 HB2 CYS A 25 3.473 7.727 5.579 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.817 9.347 5.704 1.00 0.00 H new ATOM 351 N ASP A 26 3.534 6.686 8.205 1.00 0.00 N ATOM 352 CA ASP A 26 2.690 5.678 8.900 1.00 0.00 C ATOM 353 C ASP A 26 1.326 5.530 8.227 1.00 0.00 C ATOM 354 O ASP A 26 0.372 5.022 8.821 1.00 0.00 O ATOM 355 CB ASP A 26 2.530 5.987 10.413 1.00 0.00 C ATOM 356 CG ASP A 26 3.818 5.851 11.209 1.00 0.00 C ATOM 357 OD1 ASP A 26 4.738 6.663 11.005 1.00 0.00 O ATOM 358 OD2 ASP A 26 3.905 4.928 12.072 1.00 0.00 O ATOM 0 H ASP A 26 4.388 6.293 7.808 1.00 0.00 H new ATOM 0 HA ASP A 26 3.213 4.725 8.818 1.00 0.00 H new ATOM 0 HB2 ASP A 26 2.149 7.002 10.528 1.00 0.00 H new ATOM 0 HB3 ASP A 26 1.782 5.315 10.834 1.00 0.00 H new ATOM 363 N GLU A 27 1.255 5.935 6.970 1.00 0.00 N ATOM 364 CA GLU A 27 0.032 5.866 6.213 1.00 0.00 C ATOM 365 C GLU A 27 -0.091 4.503 5.528 1.00 0.00 C ATOM 366 O GLU A 27 0.906 3.795 5.349 1.00 0.00 O ATOM 367 CB GLU A 27 -0.048 7.029 5.207 1.00 0.00 C ATOM 368 CG GLU A 27 -0.074 8.403 5.885 1.00 0.00 C ATOM 369 CD GLU A 27 -0.164 9.570 4.914 1.00 0.00 C ATOM 370 OE1 GLU A 27 0.888 10.023 4.429 1.00 0.00 O ATOM 371 OE2 GLU A 27 -1.291 10.048 4.645 1.00 0.00 O ATOM 0 H GLU A 27 2.046 6.319 6.453 1.00 0.00 H new ATOM 0 HA GLU A 27 -0.814 5.969 6.892 1.00 0.00 H new ATOM 0 HB2 GLU A 27 0.807 6.979 4.532 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.944 6.914 4.596 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.924 8.444 6.567 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.826 8.515 6.490 1.00 0.00 H new ATOM 378 N TRP A 28 -1.296 4.148 5.168 1.00 0.00 N ATOM 379 CA TRP A 28 -1.584 2.839 4.577 1.00 0.00 C ATOM 380 C TRP A 28 -1.923 2.945 3.100 1.00 0.00 C ATOM 381 O TRP A 28 -2.763 3.754 2.691 1.00 0.00 O ATOM 382 CB TRP A 28 -2.703 2.122 5.336 1.00 0.00 C ATOM 383 CG TRP A 28 -2.329 1.738 6.737 1.00 0.00 C ATOM 384 CD1 TRP A 28 -2.310 2.546 7.844 1.00 0.00 C ATOM 385 CD2 TRP A 28 -1.921 0.443 7.180 1.00 0.00 C ATOM 386 NE1 TRP A 28 -1.914 1.827 8.940 1.00 0.00 N ATOM 387 CE2 TRP A 28 -1.676 0.529 8.556 1.00 0.00 C ATOM 388 CE3 TRP A 28 -1.747 -0.783 6.539 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -1.252 -0.567 9.303 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.331 -1.869 7.280 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.097 -1.756 8.648 1.00 0.00 C ATOM 0 H TRP A 28 -2.115 4.748 5.270 1.00 0.00 H new ATOM 0 HA TRP A 28 -0.674 2.245 4.665 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.581 2.768 5.367 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -2.987 1.225 4.786 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.569 3.594 7.851 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.812 2.194 9.886 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.935 -0.880 5.480 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -1.053 -0.480 10.361 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.185 -2.821 6.792 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.786 -2.628 9.204 1.00 0.00 H new ATOM 402 N PHE A 29 -1.264 2.128 2.323 1.00 0.00 N ATOM 403 CA PHE A 29 -1.392 2.110 0.877 1.00 0.00 C ATOM 404 C PHE A 29 -1.920 0.743 0.418 1.00 0.00 C ATOM 405 O PHE A 29 -1.793 -0.269 1.128 1.00 0.00 O ATOM 406 CB PHE A 29 0.013 2.304 0.242 1.00 0.00 C ATOM 407 CG PHE A 29 0.794 3.485 0.775 1.00 0.00 C ATOM 408 CD1 PHE A 29 1.402 3.416 2.007 1.00 0.00 C ATOM 409 CD2 PHE A 29 0.915 4.653 0.052 1.00 0.00 C ATOM 410 CE1 PHE A 29 2.101 4.472 2.508 1.00 0.00 C ATOM 411 CE2 PHE A 29 1.622 5.721 0.548 1.00 0.00 C ATOM 412 CZ PHE A 29 2.217 5.625 1.783 1.00 0.00 C ATOM 0 H PHE A 29 -0.605 1.436 2.680 1.00 0.00 H new ATOM 0 HA PHE A 29 -2.075 2.903 0.573 1.00 0.00 H new ATOM 0 HB2 PHE A 29 0.597 1.398 0.403 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -0.104 2.420 -0.835 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.324 2.508 2.587 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.447 4.729 -0.918 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.565 4.398 3.481 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.710 6.630 -0.029 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.776 6.460 2.180 1.00 0.00 H new ATOM 422 N HIS A 30 -2.513 0.707 -0.757 1.00 0.00 N ATOM 423 CA HIS A 30 -2.928 -0.557 -1.381 1.00 0.00 C ATOM 424 C HIS A 30 -1.814 -1.032 -2.254 1.00 0.00 C ATOM 425 O HIS A 30 -1.200 -0.227 -2.960 1.00 0.00 O ATOM 426 CB HIS A 30 -4.157 -0.394 -2.275 1.00 0.00 C ATOM 427 CG HIS A 30 -5.464 -0.251 -1.623 1.00 0.00 C ATOM 428 ND1 HIS A 30 -6.101 0.958 -1.517 1.00 0.00 N ATOM 429 CD2 HIS A 30 -6.322 -1.186 -1.157 1.00 0.00 C ATOM 430 CE1 HIS A 30 -7.306 0.751 -1.001 1.00 0.00 C ATOM 431 NE2 HIS A 30 -7.454 -0.543 -0.790 1.00 0.00 N ATOM 0 H HIS A 30 -2.725 1.537 -1.311 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.170 -1.255 -0.579 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.999 0.482 -2.905 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -4.206 -1.258 -2.938 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -6.138 -2.248 -1.090 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -8.041 1.513 -0.789 1.00 0.00 H new ATOM 0 HE2 HIS A 30 -8.290 -0.988 -0.410 1.00 0.00 H new ATOM 439 N GLN A 31 -1.576 -2.310 -2.252 1.00 0.00 N ATOM 440 CA GLN A 31 -0.515 -2.871 -3.061 1.00 0.00 C ATOM 441 C GLN A 31 -0.747 -2.647 -4.574 1.00 0.00 C ATOM 442 O GLN A 31 0.170 -2.369 -5.297 1.00 0.00 O ATOM 443 CB GLN A 31 -0.233 -4.329 -2.693 1.00 0.00 C ATOM 444 CG GLN A 31 0.341 -4.511 -1.287 1.00 0.00 C ATOM 445 CD GLN A 31 0.584 -5.961 -0.917 1.00 0.00 C ATOM 446 OE1 GLN A 31 1.637 -6.506 -1.179 1.00 0.00 O ATOM 447 NE2 GLN A 31 -0.362 -6.575 -0.259 1.00 0.00 N ATOM 0 H GLN A 31 -2.098 -2.991 -1.701 1.00 0.00 H new ATOM 0 HA GLN A 31 0.397 -2.322 -2.828 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -1.158 -4.900 -2.774 1.00 0.00 H new ATOM 0 HB3 GLN A 31 0.465 -4.748 -3.417 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.280 -3.963 -1.213 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.344 -4.069 -0.563 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.236 -6.092 -0.053 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.227 -7.538 0.049 1.00 0.00 H new ATOM 456 N VAL A 32 -1.977 -2.714 -5.029 1.00 0.00 N ATOM 457 CA VAL A 32 -2.245 -2.428 -6.442 1.00 0.00 C ATOM 458 C VAL A 32 -2.188 -0.891 -6.748 1.00 0.00 C ATOM 459 O VAL A 32 -1.644 -0.466 -7.764 1.00 0.00 O ATOM 460 CB VAL A 32 -3.619 -2.997 -6.886 1.00 0.00 C ATOM 461 CG1 VAL A 32 -4.716 -2.379 -6.065 1.00 0.00 C ATOM 462 CG2 VAL A 32 -3.854 -2.718 -8.348 1.00 0.00 C ATOM 0 H VAL A 32 -2.795 -2.956 -4.470 1.00 0.00 H new ATOM 0 HA VAL A 32 -1.458 -2.922 -7.012 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.618 -4.076 -6.731 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -5.678 -2.782 -6.381 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -4.555 -2.608 -5.012 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.711 -1.298 -6.206 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -4.821 -3.123 -8.645 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -3.843 -1.642 -8.519 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.068 -3.187 -8.939 1.00 0.00 H new ATOM 472 N CYS A 33 -2.740 -0.082 -5.833 1.00 0.00 N ATOM 473 CA CYS A 33 -2.875 1.360 -6.067 1.00 0.00 C ATOM 474 C CYS A 33 -1.525 2.073 -5.996 1.00 0.00 C ATOM 475 O CYS A 33 -1.291 3.025 -6.723 1.00 0.00 O ATOM 476 CB CYS A 33 -3.953 2.014 -5.134 1.00 0.00 C ATOM 477 SG CYS A 33 -3.460 2.371 -3.448 1.00 0.00 S ATOM 0 H CYS A 33 -3.097 -0.399 -4.932 1.00 0.00 H new ATOM 0 HA CYS A 33 -3.241 1.487 -7.086 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.281 2.945 -5.596 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.819 1.353 -5.101 1.00 0.00 H new ATOM 482 N VAL A 34 -0.620 1.585 -5.147 1.00 0.00 N ATOM 483 CA VAL A 34 0.662 2.205 -5.016 1.00 0.00 C ATOM 484 C VAL A 34 1.761 1.361 -5.723 1.00 0.00 C ATOM 485 O VAL A 34 2.945 1.730 -5.734 1.00 0.00 O ATOM 486 CB VAL A 34 1.012 2.381 -3.528 1.00 0.00 C ATOM 487 CG1 VAL A 34 1.703 1.181 -2.937 1.00 0.00 C ATOM 488 CG2 VAL A 34 1.712 3.674 -3.304 1.00 0.00 C ATOM 0 H VAL A 34 -0.766 0.769 -4.553 1.00 0.00 H new ATOM 0 HA VAL A 34 0.619 3.184 -5.494 1.00 0.00 H new ATOM 0 HB VAL A 34 0.080 2.437 -2.965 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.923 1.369 -1.886 1.00 0.00 H new ATOM 0 HG12 VAL A 34 1.054 0.309 -3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.633 0.995 -3.474 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.951 3.780 -2.246 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.632 3.695 -3.888 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.066 4.496 -3.614 1.00 0.00 H new ATOM 498 N GLY A 35 1.339 0.283 -6.365 1.00 0.00 N ATOM 499 CA GLY A 35 2.293 -0.636 -7.014 1.00 0.00 C ATOM 500 C GLY A 35 3.290 -1.369 -6.069 1.00 0.00 C ATOM 501 O GLY A 35 4.486 -1.064 -6.049 1.00 0.00 O ATOM 0 H GLY A 35 0.359 0.015 -6.457 1.00 0.00 H new ATOM 0 HA2 GLY A 35 1.726 -1.387 -7.563 1.00 0.00 H new ATOM 0 HA3 GLY A 35 2.868 -0.071 -7.748 1.00 0.00 H new ATOM 505 N VAL A 36 2.789 -2.326 -5.325 1.00 0.00 N ATOM 506 CA VAL A 36 3.557 -3.208 -4.460 1.00 0.00 C ATOM 507 C VAL A 36 3.115 -4.626 -4.784 1.00 0.00 C ATOM 508 O VAL A 36 1.954 -4.848 -5.109 1.00 0.00 O ATOM 509 CB VAL A 36 3.251 -2.937 -2.947 1.00 0.00 C ATOM 510 CG1 VAL A 36 3.904 -3.973 -2.025 1.00 0.00 C ATOM 511 CG2 VAL A 36 3.646 -1.538 -2.547 1.00 0.00 C ATOM 0 H VAL A 36 1.789 -2.525 -5.301 1.00 0.00 H new ATOM 0 HA VAL A 36 4.622 -3.047 -4.626 1.00 0.00 H new ATOM 0 HB VAL A 36 2.172 -3.034 -2.827 1.00 0.00 H new ATOM 0 HG11 VAL A 36 3.662 -3.741 -0.988 1.00 0.00 H new ATOM 0 HG12 VAL A 36 3.530 -4.967 -2.271 1.00 0.00 H new ATOM 0 HG13 VAL A 36 4.985 -3.949 -2.159 1.00 0.00 H new ATOM 0 HG21 VAL A 36 3.420 -1.384 -1.492 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.714 -1.400 -2.713 1.00 0.00 H new ATOM 0 HG23 VAL A 36 3.089 -0.817 -3.146 1.00 0.00 H new ATOM 521 N SER A 37 4.018 -5.577 -4.724 1.00 0.00 N ATOM 522 CA SER A 37 3.659 -6.941 -4.948 1.00 0.00 C ATOM 523 C SER A 37 3.468 -7.608 -3.585 1.00 0.00 C ATOM 524 O SER A 37 4.121 -7.202 -2.614 1.00 0.00 O ATOM 525 CB SER A 37 4.775 -7.632 -5.744 1.00 0.00 C ATOM 526 OG SER A 37 6.022 -7.497 -5.080 1.00 0.00 O ATOM 0 H SER A 37 5.006 -5.422 -4.521 1.00 0.00 H new ATOM 0 HA SER A 37 2.735 -7.016 -5.521 1.00 0.00 H new ATOM 0 HB2 SER A 37 4.537 -8.688 -5.871 1.00 0.00 H new ATOM 0 HB3 SER A 37 4.840 -7.198 -6.742 1.00 0.00 H new ATOM 0 HG SER A 37 6.720 -7.945 -5.601 1.00 0.00 H new ATOM 532 N PRO A 38 2.596 -8.645 -3.475 1.00 0.00 N ATOM 533 CA PRO A 38 2.327 -9.335 -2.186 1.00 0.00 C ATOM 534 C PRO A 38 3.614 -9.925 -1.581 1.00 0.00 C ATOM 535 O PRO A 38 3.723 -10.132 -0.378 1.00 0.00 O ATOM 536 CB PRO A 38 1.339 -10.460 -2.582 1.00 0.00 C ATOM 537 CG PRO A 38 1.505 -10.602 -4.056 1.00 0.00 C ATOM 538 CD PRO A 38 1.795 -9.227 -4.565 1.00 0.00 C ATOM 0 HA PRO A 38 1.932 -8.662 -1.425 1.00 0.00 H new ATOM 0 HB2 PRO A 38 1.570 -11.391 -2.065 1.00 0.00 H new ATOM 0 HB3 PRO A 38 0.314 -10.197 -2.322 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.319 -11.287 -4.294 1.00 0.00 H new ATOM 0 HG3 PRO A 38 0.603 -11.007 -4.514 1.00 0.00 H new ATOM 0 HD2 PRO A 38 2.346 -9.250 -5.505 1.00 0.00 H new ATOM 0 HD3 PRO A 38 0.882 -8.660 -4.745 1.00 0.00 H new ATOM 546 N GLU A 39 4.594 -10.134 -2.441 1.00 0.00 N ATOM 547 CA GLU A 39 5.863 -10.691 -2.067 1.00 0.00 C ATOM 548 C GLU A 39 6.686 -9.636 -1.296 1.00 0.00 C ATOM 549 O GLU A 39 7.398 -9.961 -0.339 1.00 0.00 O ATOM 550 CB GLU A 39 6.594 -11.119 -3.334 1.00 0.00 C ATOM 551 CG GLU A 39 7.936 -11.792 -3.125 1.00 0.00 C ATOM 552 CD GLU A 39 8.581 -12.128 -4.441 1.00 0.00 C ATOM 553 OE1 GLU A 39 8.209 -13.147 -5.058 1.00 0.00 O ATOM 554 OE2 GLU A 39 9.413 -11.353 -4.912 1.00 0.00 O ATOM 0 H GLU A 39 4.520 -9.915 -3.434 1.00 0.00 H new ATOM 0 HA GLU A 39 5.722 -11.556 -1.419 1.00 0.00 H new ATOM 0 HB2 GLU A 39 5.950 -11.800 -3.890 1.00 0.00 H new ATOM 0 HB3 GLU A 39 6.743 -10.239 -3.960 1.00 0.00 H new ATOM 0 HG2 GLU A 39 8.591 -11.135 -2.552 1.00 0.00 H new ATOM 0 HG3 GLU A 39 7.804 -12.701 -2.538 1.00 0.00 H new ATOM 561 N MET A 40 6.539 -8.351 -1.697 1.00 0.00 N ATOM 562 CA MET A 40 7.314 -7.284 -1.091 1.00 0.00 C ATOM 563 C MET A 40 6.801 -7.008 0.296 1.00 0.00 C ATOM 564 O MET A 40 7.570 -6.790 1.213 1.00 0.00 O ATOM 565 CB MET A 40 7.277 -5.985 -1.926 1.00 0.00 C ATOM 566 CG MET A 40 8.231 -4.909 -1.384 1.00 0.00 C ATOM 567 SD MET A 40 8.622 -3.567 -2.556 1.00 0.00 S ATOM 568 CE MET A 40 7.024 -2.888 -2.930 1.00 0.00 C ATOM 0 H MET A 40 5.896 -8.048 -2.428 1.00 0.00 H new ATOM 0 HA MET A 40 8.351 -7.618 -1.049 1.00 0.00 H new ATOM 0 HB2 MET A 40 7.541 -6.213 -2.959 1.00 0.00 H new ATOM 0 HB3 MET A 40 6.260 -5.592 -1.936 1.00 0.00 H new ATOM 0 HG2 MET A 40 7.791 -4.472 -0.488 1.00 0.00 H new ATOM 0 HG3 MET A 40 9.161 -5.389 -1.080 1.00 0.00 H new ATOM 0 HE1 MET A 40 7.144 -1.979 -3.519 1.00 0.00 H new ATOM 0 HE2 MET A 40 6.444 -3.615 -3.499 1.00 0.00 H new ATOM 0 HE3 MET A 40 6.502 -2.653 -2.002 1.00 0.00 H new ATOM 578 N ALA A 41 5.490 -7.066 0.422 1.00 0.00 N ATOM 579 CA ALA A 41 4.801 -6.794 1.676 1.00 0.00 C ATOM 580 C ALA A 41 5.286 -7.703 2.823 1.00 0.00 C ATOM 581 O ALA A 41 5.547 -7.233 3.915 1.00 0.00 O ATOM 582 CB ALA A 41 3.288 -6.913 1.473 1.00 0.00 C ATOM 0 H ALA A 41 4.864 -7.305 -0.347 1.00 0.00 H new ATOM 0 HA ALA A 41 5.041 -5.773 1.974 1.00 0.00 H new ATOM 0 HB1 ALA A 41 2.777 -6.709 2.414 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.964 -6.194 0.721 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.044 -7.922 1.139 1.00 0.00 H new ATOM 588 N GLU A 42 5.403 -8.994 2.557 1.00 0.00 N ATOM 589 CA GLU A 42 5.849 -9.936 3.595 1.00 0.00 C ATOM 590 C GLU A 42 7.390 -10.008 3.757 1.00 0.00 C ATOM 591 O GLU A 42 7.880 -10.489 4.767 1.00 0.00 O ATOM 592 CB GLU A 42 5.291 -11.346 3.350 1.00 0.00 C ATOM 593 CG GLU A 42 3.762 -11.437 3.359 1.00 0.00 C ATOM 594 CD GLU A 42 3.263 -12.859 3.198 1.00 0.00 C ATOM 595 OE1 GLU A 42 3.207 -13.362 2.064 1.00 0.00 O ATOM 596 OE2 GLU A 42 2.962 -13.521 4.229 1.00 0.00 O ATOM 0 H GLU A 42 5.202 -9.417 1.651 1.00 0.00 H new ATOM 0 HA GLU A 42 5.448 -9.539 4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 42 5.658 -11.706 2.389 1.00 0.00 H new ATOM 0 HB3 GLU A 42 5.686 -12.017 4.113 1.00 0.00 H new ATOM 0 HG2 GLU A 42 3.383 -11.026 4.295 1.00 0.00 H new ATOM 0 HG3 GLU A 42 3.360 -10.821 2.554 1.00 0.00 H new ATOM 603 N ASN A 43 8.146 -9.544 2.790 1.00 0.00 N ATOM 604 CA ASN A 43 9.588 -9.730 2.860 1.00 0.00 C ATOM 605 C ASN A 43 10.396 -8.444 3.050 1.00 0.00 C ATOM 606 O ASN A 43 11.459 -8.477 3.663 1.00 0.00 O ATOM 607 CB ASN A 43 10.097 -10.500 1.649 1.00 0.00 C ATOM 608 CG ASN A 43 9.651 -11.940 1.596 1.00 0.00 C ATOM 609 OD1 ASN A 43 10.303 -12.823 2.136 1.00 0.00 O ATOM 610 ND2 ASN A 43 8.576 -12.185 0.928 1.00 0.00 N ATOM 0 H ASN A 43 7.806 -9.048 1.966 1.00 0.00 H new ATOM 0 HA ASN A 43 9.750 -10.313 3.767 1.00 0.00 H new ATOM 0 HB2 ASN A 43 9.761 -9.994 0.744 1.00 0.00 H new ATOM 0 HB3 ASN A 43 11.187 -10.469 1.645 1.00 0.00 H new ATOM 0 HD21 ASN A 43 8.241 -13.144 0.835 1.00 0.00 H new ATOM 0 HD22 ASN A 43 8.061 -11.420 0.492 1.00 0.00 H new ATOM 617 N GLU A 44 9.911 -7.323 2.554 1.00 0.00 N ATOM 618 CA GLU A 44 10.679 -6.077 2.627 1.00 0.00 C ATOM 619 C GLU A 44 9.926 -4.964 3.336 1.00 0.00 C ATOM 620 O GLU A 44 8.723 -5.062 3.597 1.00 0.00 O ATOM 621 CB GLU A 44 11.120 -5.581 1.239 1.00 0.00 C ATOM 622 CG GLU A 44 12.157 -6.430 0.519 1.00 0.00 C ATOM 623 CD GLU A 44 12.526 -5.839 -0.835 1.00 0.00 C ATOM 624 OE1 GLU A 44 13.218 -4.789 -0.869 1.00 0.00 O ATOM 625 OE2 GLU A 44 12.115 -6.403 -1.859 1.00 0.00 O ATOM 0 H GLU A 44 9.001 -7.240 2.100 1.00 0.00 H new ATOM 0 HA GLU A 44 11.564 -6.324 3.213 1.00 0.00 H new ATOM 0 HB2 GLU A 44 10.237 -5.509 0.605 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.518 -4.572 1.347 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.052 -6.513 1.136 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.770 -7.440 0.382 1.00 0.00 H new ATOM 632 N ASP A 45 10.662 -3.911 3.632 1.00 0.00 N ATOM 633 CA ASP A 45 10.152 -2.718 4.307 1.00 0.00 C ATOM 634 C ASP A 45 9.652 -1.718 3.256 1.00 0.00 C ATOM 635 O ASP A 45 10.431 -1.251 2.418 1.00 0.00 O ATOM 636 CB ASP A 45 11.309 -2.107 5.104 1.00 0.00 C ATOM 637 CG ASP A 45 10.913 -0.948 5.977 1.00 0.00 C ATOM 638 OD1 ASP A 45 10.393 -1.206 7.082 1.00 0.00 O ATOM 639 OD2 ASP A 45 11.166 0.206 5.588 1.00 0.00 O ATOM 0 H ASP A 45 11.655 -3.853 3.408 1.00 0.00 H new ATOM 0 HA ASP A 45 9.325 -2.967 4.972 1.00 0.00 H new ATOM 0 HB2 ASP A 45 11.754 -2.882 5.728 1.00 0.00 H new ATOM 0 HB3 ASP A 45 12.080 -1.776 4.408 1.00 0.00 H new ATOM 644 N TYR A 46 8.354 -1.445 3.257 1.00 0.00 N ATOM 645 CA TYR A 46 7.780 -0.537 2.280 1.00 0.00 C ATOM 646 C TYR A 46 7.983 0.967 2.594 1.00 0.00 C ATOM 647 O TYR A 46 7.369 1.543 3.496 1.00 0.00 O ATOM 648 CB TYR A 46 6.292 -0.852 1.944 1.00 0.00 C ATOM 649 CG TYR A 46 5.735 0.082 0.867 1.00 0.00 C ATOM 650 CD1 TYR A 46 6.299 0.115 -0.400 1.00 0.00 C ATOM 651 CD2 TYR A 46 4.683 0.956 1.135 1.00 0.00 C ATOM 652 CE1 TYR A 46 5.849 0.993 -1.361 1.00 0.00 C ATOM 653 CE2 TYR A 46 4.211 1.834 0.154 1.00 0.00 C ATOM 654 CZ TYR A 46 4.811 1.845 -1.085 1.00 0.00 C ATOM 655 OH TYR A 46 4.395 2.739 -2.045 1.00 0.00 O ATOM 0 H TYR A 46 7.685 -1.837 3.919 1.00 0.00 H new ATOM 0 HA TYR A 46 8.365 -0.732 1.381 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.208 -1.885 1.606 1.00 0.00 H new ATOM 0 HB3 TYR A 46 5.690 -0.762 2.848 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.107 -0.561 -0.638 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.226 0.955 2.114 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.315 1.010 -2.335 1.00 0.00 H new ATOM 0 HE2 TYR A 46 3.385 2.496 0.366 1.00 0.00 H new ATOM 0 HH TYR A 46 4.557 2.362 -2.935 1.00 0.00 H new ATOM 665 N ILE A 47 8.830 1.566 1.801 1.00 0.00 N ATOM 666 CA ILE A 47 9.065 2.990 1.824 1.00 0.00 C ATOM 667 C ILE A 47 8.183 3.606 0.732 1.00 0.00 C ATOM 668 O ILE A 47 8.037 3.016 -0.325 1.00 0.00 O ATOM 669 CB ILE A 47 10.567 3.327 1.549 1.00 0.00 C ATOM 670 CG1 ILE A 47 11.479 2.623 2.568 1.00 0.00 C ATOM 671 CG2 ILE A 47 10.803 4.823 1.601 1.00 0.00 C ATOM 672 CD1 ILE A 47 11.215 3.031 4.013 1.00 0.00 C ATOM 0 H ILE A 47 9.389 1.071 1.106 1.00 0.00 H new ATOM 0 HA ILE A 47 8.823 3.392 2.808 1.00 0.00 H new ATOM 0 HB ILE A 47 10.810 2.967 0.549 1.00 0.00 H new ATOM 0 HG12 ILE A 47 11.348 1.545 2.475 1.00 0.00 H new ATOM 0 HG13 ILE A 47 12.519 2.841 2.323 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.855 5.032 1.407 1.00 0.00 H new ATOM 0 HG22 ILE A 47 10.190 5.315 0.846 1.00 0.00 H new ATOM 0 HG23 ILE A 47 10.534 5.200 2.588 1.00 0.00 H new ATOM 0 HD11 ILE A 47 11.896 2.494 4.673 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.374 4.104 4.123 1.00 0.00 H new ATOM 0 HD13 ILE A 47 10.186 2.788 4.278 1.00 0.00 H new ATOM 684 N CYS A 48 7.592 4.781 0.967 1.00 0.00 N ATOM 685 CA CYS A 48 6.685 5.344 -0.036 1.00 0.00 C ATOM 686 C CYS A 48 7.400 6.457 -0.782 1.00 0.00 C ATOM 687 O CYS A 48 8.516 6.827 -0.423 1.00 0.00 O ATOM 688 CB CYS A 48 5.446 5.958 0.614 1.00 0.00 C ATOM 689 SG CYS A 48 5.739 7.577 1.386 1.00 0.00 S ATOM 0 H CYS A 48 7.718 5.343 1.809 1.00 0.00 H new ATOM 0 HA CYS A 48 6.384 4.536 -0.703 1.00 0.00 H new ATOM 0 HB2 CYS A 48 4.667 6.063 -0.141 1.00 0.00 H new ATOM 0 HB3 CYS A 48 5.067 5.270 1.370 1.00 0.00 H new ATOM 694 N ILE A 49 6.717 7.020 -1.766 1.00 0.00 N ATOM 695 CA ILE A 49 7.215 8.127 -2.550 1.00 0.00 C ATOM 696 C ILE A 49 7.613 9.346 -1.667 1.00 0.00 C ATOM 697 O ILE A 49 8.628 9.992 -1.904 1.00 0.00 O ATOM 698 CB ILE A 49 6.187 8.542 -3.636 1.00 0.00 C ATOM 699 CG1 ILE A 49 6.752 9.666 -4.475 1.00 0.00 C ATOM 700 CG2 ILE A 49 4.832 8.924 -3.031 1.00 0.00 C ATOM 701 CD1 ILE A 49 5.886 10.062 -5.629 1.00 0.00 C ATOM 0 H ILE A 49 5.785 6.711 -2.043 1.00 0.00 H new ATOM 0 HA ILE A 49 8.123 7.783 -3.045 1.00 0.00 H new ATOM 0 HB ILE A 49 6.007 7.680 -4.278 1.00 0.00 H new ATOM 0 HG12 ILE A 49 6.910 10.536 -3.838 1.00 0.00 H new ATOM 0 HG13 ILE A 49 7.729 9.366 -4.854 1.00 0.00 H new ATOM 0 HG21 ILE A 49 4.145 9.207 -3.828 1.00 0.00 H new ATOM 0 HG22 ILE A 49 4.424 8.073 -2.485 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.962 9.764 -2.349 1.00 0.00 H new ATOM 0 HD11 ILE A 49 6.362 10.873 -6.180 1.00 0.00 H new ATOM 0 HD12 ILE A 49 5.748 9.207 -6.290 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.916 10.395 -5.259 1.00 0.00 H new ATOM 713 N ASN A 50 6.837 9.606 -0.623 1.00 0.00 N ATOM 714 CA ASN A 50 7.091 10.740 0.287 1.00 0.00 C ATOM 715 C ASN A 50 8.226 10.426 1.267 1.00 0.00 C ATOM 716 O ASN A 50 9.001 11.298 1.623 1.00 0.00 O ATOM 717 CB ASN A 50 5.817 11.145 1.051 1.00 0.00 C ATOM 718 CG ASN A 50 4.734 11.708 0.147 1.00 0.00 C ATOM 719 OD1 ASN A 50 3.922 10.970 -0.405 1.00 0.00 O ATOM 720 ND2 ASN A 50 4.706 13.017 0.005 1.00 0.00 N ATOM 0 H ASN A 50 6.019 9.049 -0.376 1.00 0.00 H new ATOM 0 HA ASN A 50 7.398 11.584 -0.330 1.00 0.00 H new ATOM 0 HB2 ASN A 50 5.425 10.276 1.579 1.00 0.00 H new ATOM 0 HB3 ASN A 50 6.074 11.888 1.806 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.992 13.451 -0.580 1.00 0.00 H new ATOM 0 HD22 ASN A 50 5.398 13.596 0.480 1.00 0.00 H new ATOM 727 N CYS A 51 8.324 9.169 1.673 1.00 0.00 N ATOM 728 CA CYS A 51 9.407 8.732 2.549 1.00 0.00 C ATOM 729 C CYS A 51 10.737 8.687 1.773 1.00 0.00 C ATOM 730 O CYS A 51 11.807 8.907 2.323 1.00 0.00 O ATOM 731 CB CYS A 51 9.127 7.334 3.145 1.00 0.00 C ATOM 732 SG CYS A 51 7.872 7.200 4.458 1.00 0.00 S ATOM 0 H CYS A 51 7.669 8.432 1.412 1.00 0.00 H new ATOM 0 HA CYS A 51 9.475 9.452 3.364 1.00 0.00 H new ATOM 0 HB2 CYS A 51 8.828 6.677 2.329 1.00 0.00 H new ATOM 0 HB3 CYS A 51 10.066 6.945 3.539 1.00 0.00 H new ATOM 737 N ALA A 52 10.640 8.434 0.490 1.00 0.00 N ATOM 738 CA ALA A 52 11.827 8.277 -0.351 1.00 0.00 C ATOM 739 C ALA A 52 12.400 9.632 -0.788 1.00 0.00 C ATOM 740 CB ALA A 52 11.504 7.409 -1.552 1.00 0.00 C ATOM 0 H ALA A 52 9.755 8.330 -0.006 1.00 0.00 H new ATOM 0 HA ALA A 52 12.596 7.783 0.242 1.00 0.00 H new ATOM 0 HB1 ALA A 52 12.394 7.299 -2.171 1.00 0.00 H new ATOM 0 HB2 ALA A 52 11.174 6.427 -1.213 1.00 0.00 H new ATOM 0 HB3 ALA A 52 10.711 7.877 -2.136 1.00 0.00 H new TER 746 ALA A 52 HETATM 747 ZN ZN A 53 5.749 7.446 3.664 1.00 0.00 ZN HETATM 748 ZN ZN A 54 -5.284 2.719 -2.043 1.00 0.00 ZN