USER MOD reduce.3.24.130724 H: found=0, std=0, add=495, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 495 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 28 HIS HD1 : A 28 HIS ND1 : A 67 ZNZN :(H bumps) USER MOD Set 1.1: A 12 THR OG1 : rot -10:sc= -3.84! USER MOD Set 1.2: A 33 SER OG : rot 170:sc= 0.374 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 146:sc=-0.00935 (180deg=-0.701) USER MOD Single : A 4 GLN : amide:sc= -3.23! C(o=-3.2!,f=-4.5!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.272 USER MOD Single : A 13 LYS NZ :NH3+ -132:sc= -1.98 (180deg=-2.8) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0.314 K(o=0.31,f=-1.4) USER MOD Single : A 18 SER OG : rot 180:sc= -0.0192 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 MET CE :methyl -172:sc= -13.1! (180deg=-13.6!) USER MOD Single : A 24 ASN : amide:sc= -1.73 K(o=-1.7,f=-3.1!) USER MOD Single : A 29 THR OG1 : rot 88:sc= -4.42! USER MOD Single : A 45 ASN : amide:sc= -2.87! C(o=-2.9!,f=-4.2!) USER MOD Single : A 51 THR OG1 : rot 137:sc= 0.523 USER MOD Single : A 55 LYS NZ :NH3+ 155:sc= -0.814 (180deg=-1.92!) USER MOD Single : A 56 SER OG : rot 56:sc= 0.726 USER MOD Single : A 57 ASN : amide:sc= -9.66! C(o=-9.7!,f=-9.8!) USER MOD Single : A 61 GLN : amide:sc= -0.374 K(o=-0.37,f=-3.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -10.690 -2.074 -9.116 1.00 0.00 N ATOM 2 CA MET A 1 -12.125 -2.238 -8.742 1.00 0.00 C ATOM 3 C MET A 1 -12.268 -3.297 -7.644 1.00 0.00 C ATOM 4 O MET A 1 -12.662 -4.417 -7.901 1.00 0.00 O ATOM 5 CB MET A 1 -12.819 -2.694 -10.026 1.00 0.00 C ATOM 6 CG MET A 1 -12.269 -4.057 -10.452 1.00 0.00 C ATOM 7 SD MET A 1 -13.637 -5.226 -10.632 1.00 0.00 S ATOM 8 CE MET A 1 -12.692 -6.564 -11.401 1.00 0.00 C ATOM 0 H1 MET A 1 -10.618 -1.859 -10.131 1.00 0.00 H new ATOM 0 H2 MET A 1 -10.275 -1.294 -8.567 1.00 0.00 H new ATOM 0 H3 MET A 1 -10.175 -2.954 -8.911 1.00 0.00 H new ATOM 0 HA MET A 1 -12.559 -1.318 -8.351 1.00 0.00 H new ATOM 0 HB2 MET A 1 -13.895 -2.759 -9.866 1.00 0.00 H new ATOM 0 HB3 MET A 1 -12.658 -1.962 -10.818 1.00 0.00 H new ATOM 0 HG2 MET A 1 -11.728 -3.965 -11.394 1.00 0.00 H new ATOM 0 HG3 MET A 1 -11.558 -4.423 -9.711 1.00 0.00 H new ATOM 0 HE1 MET A 1 -13.353 -7.407 -11.604 1.00 0.00 H new ATOM 0 HE2 MET A 1 -12.257 -6.211 -12.336 1.00 0.00 H new ATOM 0 HE3 MET A 1 -11.896 -6.881 -10.727 1.00 0.00 H new ATOM 20 N ASP A 2 -11.948 -2.948 -6.426 1.00 0.00 N ATOM 21 CA ASP A 2 -12.062 -3.929 -5.305 1.00 0.00 C ATOM 22 C ASP A 2 -11.609 -5.319 -5.763 1.00 0.00 C ATOM 23 O ASP A 2 -12.264 -6.311 -5.512 1.00 0.00 O ATOM 24 CB ASP A 2 -13.548 -3.938 -4.932 1.00 0.00 C ATOM 25 CG ASP A 2 -14.348 -4.708 -5.985 1.00 0.00 C ATOM 26 OD1 ASP A 2 -14.762 -4.092 -6.953 1.00 0.00 O ATOM 27 OD2 ASP A 2 -14.538 -5.900 -5.802 1.00 0.00 O ATOM 0 H ASP A 2 -11.612 -2.023 -6.158 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.433 -3.659 -4.457 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.683 -4.398 -3.953 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.919 -2.916 -4.858 1.00 0.00 H new ATOM 32 N ASP A 3 -10.494 -5.397 -6.438 1.00 0.00 N ATOM 33 CA ASP A 3 -10.006 -6.723 -6.917 1.00 0.00 C ATOM 34 C ASP A 3 -9.139 -7.396 -5.847 1.00 0.00 C ATOM 35 O ASP A 3 -9.641 -8.058 -4.960 1.00 0.00 O ATOM 36 CB ASP A 3 -9.183 -6.415 -8.167 1.00 0.00 C ATOM 37 CG ASP A 3 -8.492 -7.693 -8.648 1.00 0.00 C ATOM 38 OD1 ASP A 3 -8.713 -8.728 -8.040 1.00 0.00 O ATOM 39 OD2 ASP A 3 -7.753 -7.615 -9.615 1.00 0.00 O ATOM 0 H ASP A 3 -9.901 -4.603 -6.678 1.00 0.00 H new ATOM 0 HA ASP A 3 -10.825 -7.410 -7.129 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.828 -6.019 -8.952 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.441 -5.648 -7.947 1.00 0.00 H new ATOM 44 N GLN A 4 -7.843 -7.240 -5.922 1.00 0.00 N ATOM 45 CA GLN A 4 -6.962 -7.882 -4.903 1.00 0.00 C ATOM 46 C GLN A 4 -7.554 -7.684 -3.507 1.00 0.00 C ATOM 47 O GLN A 4 -8.131 -8.588 -2.937 1.00 0.00 O ATOM 48 CB GLN A 4 -5.617 -7.166 -5.024 1.00 0.00 C ATOM 49 CG GLN A 4 -4.498 -8.198 -5.167 1.00 0.00 C ATOM 50 CD GLN A 4 -3.733 -8.306 -3.848 1.00 0.00 C ATOM 51 OE1 GLN A 4 -2.518 -8.335 -3.837 1.00 0.00 O ATOM 52 NE2 GLN A 4 -4.396 -8.368 -2.725 1.00 0.00 N ATOM 0 H GLN A 4 -7.360 -6.700 -6.639 1.00 0.00 H new ATOM 0 HA GLN A 4 -6.860 -8.956 -5.061 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.624 -6.500 -5.887 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -5.443 -6.546 -4.145 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -4.916 -9.168 -5.438 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.821 -7.907 -5.970 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.416 -8.344 -2.733 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -3.894 -8.441 -1.840 1.00 0.00 H new ATOM 61 N GLY A 5 -7.433 -6.505 -2.954 1.00 0.00 N ATOM 62 CA GLY A 5 -8.011 -6.266 -1.603 1.00 0.00 C ATOM 63 C GLY A 5 -6.994 -5.567 -0.694 1.00 0.00 C ATOM 64 O GLY A 5 -6.328 -6.212 0.090 1.00 0.00 O ATOM 0 H GLY A 5 -6.963 -5.705 -3.377 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -8.909 -5.655 -1.689 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -8.312 -7.214 -1.158 1.00 0.00 H new ATOM 68 N CYS A 6 -6.879 -4.257 -0.788 1.00 0.00 N ATOM 69 CA CYS A 6 -5.924 -3.502 0.076 1.00 0.00 C ATOM 70 C CYS A 6 -5.663 -4.231 1.415 1.00 0.00 C ATOM 71 O CYS A 6 -6.573 -4.762 2.018 1.00 0.00 O ATOM 72 CB CYS A 6 -6.641 -2.167 0.331 1.00 0.00 C ATOM 73 SG CYS A 6 -6.134 -1.513 1.922 1.00 0.00 S ATOM 0 H CYS A 6 -7.415 -3.679 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.948 -3.389 -0.396 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -6.402 -1.456 -0.460 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -7.721 -2.312 0.313 1.00 0.00 H new ATOM 78 N PRO A 7 -4.422 -4.203 1.840 1.00 0.00 N ATOM 79 CA PRO A 7 -4.025 -4.833 3.121 1.00 0.00 C ATOM 80 C PRO A 7 -4.049 -3.838 4.309 1.00 0.00 C ATOM 81 O PRO A 7 -4.881 -3.924 5.190 1.00 0.00 O ATOM 82 CB PRO A 7 -2.589 -5.260 2.845 1.00 0.00 C ATOM 83 CG PRO A 7 -2.085 -4.332 1.772 1.00 0.00 C ATOM 84 CD PRO A 7 -3.269 -3.618 1.161 1.00 0.00 C ATOM 0 HA PRO A 7 -4.700 -5.639 3.407 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -1.979 -5.185 3.745 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -2.546 -6.298 2.516 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -1.384 -3.611 2.193 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -1.546 -4.893 1.009 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.214 -2.542 1.324 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -3.318 -3.776 0.084 1.00 0.00 H new ATOM 92 N ARG A 8 -3.096 -2.933 4.357 1.00 0.00 N ATOM 93 CA ARG A 8 -2.991 -1.960 5.506 1.00 0.00 C ATOM 94 C ARG A 8 -4.272 -1.154 5.753 1.00 0.00 C ATOM 95 O ARG A 8 -4.697 -1.003 6.882 1.00 0.00 O ATOM 96 CB ARG A 8 -1.867 -0.993 5.113 1.00 0.00 C ATOM 97 CG ARG A 8 -1.180 -0.432 6.356 1.00 0.00 C ATOM 98 CD ARG A 8 0.268 -0.086 6.013 1.00 0.00 C ATOM 99 NE ARG A 8 1.095 -0.960 6.888 1.00 0.00 N ATOM 100 CZ ARG A 8 2.085 -0.450 7.570 1.00 0.00 C ATOM 101 NH1 ARG A 8 1.941 0.701 8.169 1.00 0.00 N ATOM 102 NH2 ARG A 8 3.219 -1.090 7.651 1.00 0.00 N ATOM 0 H ARG A 8 -2.376 -2.823 3.642 1.00 0.00 H new ATOM 0 HA ARG A 8 -2.806 -2.511 6.428 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.137 -1.510 4.490 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.274 -0.177 4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.706 0.456 6.708 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.211 -1.162 7.165 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.478 -0.271 4.960 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.476 0.968 6.199 1.00 0.00 H new ATOM 0 HE ARG A 8 0.889 -1.957 6.955 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.055 1.202 8.104 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.714 1.099 8.702 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.332 -1.989 7.182 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.992 -0.692 8.184 1.00 0.00 H new ATOM 116 N CYS A 9 -4.867 -0.585 4.740 1.00 0.00 N ATOM 117 CA CYS A 9 -6.073 0.251 4.994 1.00 0.00 C ATOM 118 C CYS A 9 -7.266 -0.219 4.158 1.00 0.00 C ATOM 119 O CYS A 9 -7.826 0.519 3.381 1.00 0.00 O ATOM 120 CB CYS A 9 -5.612 1.682 4.644 1.00 0.00 C ATOM 121 SG CYS A 9 -5.621 2.035 2.850 1.00 0.00 S ATOM 0 H CYS A 9 -4.577 -0.660 3.765 1.00 0.00 H new ATOM 0 HA CYS A 9 -6.431 0.187 6.021 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -6.260 2.398 5.150 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.605 1.835 5.031 1.00 0.00 H new ATOM 126 N LYS A 10 -7.636 -1.472 4.301 1.00 0.00 N ATOM 127 CA LYS A 10 -8.773 -2.026 3.500 1.00 0.00 C ATOM 128 C LYS A 10 -9.981 -1.078 3.543 1.00 0.00 C ATOM 129 O LYS A 10 -10.652 -0.945 4.546 1.00 0.00 O ATOM 130 CB LYS A 10 -9.073 -3.405 4.129 1.00 0.00 C ATOM 131 CG LYS A 10 -10.424 -3.415 4.858 1.00 0.00 C ATOM 132 CD LYS A 10 -10.692 -4.812 5.421 1.00 0.00 C ATOM 133 CE LYS A 10 -11.724 -4.718 6.547 1.00 0.00 C ATOM 134 NZ LYS A 10 -12.014 -6.131 6.921 1.00 0.00 N ATOM 0 H LYS A 10 -7.197 -2.135 4.940 1.00 0.00 H new ATOM 0 HA LYS A 10 -8.532 -2.129 2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.074 -4.168 3.350 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -8.280 -3.666 4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.419 -2.682 5.664 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.221 -3.129 4.172 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.057 -5.470 4.632 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.766 -5.248 5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -11.333 -4.157 7.396 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -12.626 -4.204 6.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -12.715 -6.150 7.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.391 -6.638 6.095 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.138 -6.592 7.240 1.00 0.00 H new ATOM 148 N THR A 11 -10.247 -0.415 2.450 1.00 0.00 N ATOM 149 CA THR A 11 -11.399 0.535 2.397 1.00 0.00 C ATOM 150 C THR A 11 -11.388 1.274 1.065 1.00 0.00 C ATOM 151 O THR A 11 -12.396 1.708 0.557 1.00 0.00 O ATOM 152 CB THR A 11 -11.129 1.551 3.514 1.00 0.00 C ATOM 153 OG1 THR A 11 -12.292 2.342 3.722 1.00 0.00 O ATOM 154 CG2 THR A 11 -9.960 2.458 3.100 1.00 0.00 C ATOM 0 H THR A 11 -9.713 -0.490 1.585 1.00 0.00 H new ATOM 0 HA THR A 11 -12.355 0.023 2.508 1.00 0.00 H new ATOM 0 HB THR A 11 -10.877 1.027 4.436 1.00 0.00 H new ATOM 0 HG1 THR A 11 -12.123 2.991 4.436 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.764 3.182 3.891 1.00 0.00 H new ATOM 0 HG22 THR A 11 -9.070 1.851 2.935 1.00 0.00 H new ATOM 0 HG23 THR A 11 -10.216 2.985 2.181 1.00 0.00 H new ATOM 162 N THR A 12 -10.220 1.467 0.552 1.00 0.00 N ATOM 163 CA THR A 12 -10.032 2.237 -0.695 1.00 0.00 C ATOM 164 C THR A 12 -10.774 1.678 -1.920 1.00 0.00 C ATOM 165 O THR A 12 -11.936 1.951 -2.113 1.00 0.00 O ATOM 166 CB THR A 12 -8.540 2.173 -0.896 1.00 0.00 C ATOM 167 OG1 THR A 12 -7.895 2.755 0.224 1.00 0.00 O ATOM 168 CG2 THR A 12 -8.198 2.935 -2.150 1.00 0.00 C ATOM 0 H THR A 12 -9.355 1.111 0.959 1.00 0.00 H new ATOM 0 HA THR A 12 -10.444 3.242 -0.602 1.00 0.00 H new ATOM 0 HB THR A 12 -8.208 1.140 -0.994 1.00 0.00 H new ATOM 0 HG1 THR A 12 -8.559 3.204 0.787 1.00 0.00 H new ATOM 0 HG21 THR A 12 -7.121 2.901 -2.314 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.709 2.484 -3.001 1.00 0.00 H new ATOM 0 HG23 THR A 12 -8.516 3.972 -2.044 1.00 0.00 H new ATOM 176 N LYS A 13 -10.092 0.955 -2.781 1.00 0.00 N ATOM 177 CA LYS A 13 -10.744 0.446 -4.023 1.00 0.00 C ATOM 178 C LYS A 13 -12.207 0.066 -3.774 1.00 0.00 C ATOM 179 O LYS A 13 -13.054 0.302 -4.613 1.00 0.00 O ATOM 180 CB LYS A 13 -9.890 -0.739 -4.463 1.00 0.00 C ATOM 181 CG LYS A 13 -10.197 -1.949 -3.596 1.00 0.00 C ATOM 182 CD LYS A 13 -9.523 -1.775 -2.244 1.00 0.00 C ATOM 183 CE LYS A 13 -9.630 -3.083 -1.462 1.00 0.00 C ATOM 184 NZ LYS A 13 -11.089 -3.325 -1.304 1.00 0.00 N ATOM 0 H LYS A 13 -9.111 0.698 -2.673 1.00 0.00 H new ATOM 0 HA LYS A 13 -10.790 1.203 -4.806 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -10.087 -0.971 -5.510 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.833 -0.485 -4.386 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -11.274 -2.057 -3.468 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.841 -2.859 -4.080 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.477 -1.501 -2.378 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.996 -0.965 -1.689 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.151 -3.902 -1.998 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.137 -3.004 -0.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.296 -3.561 -0.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.614 -2.469 -1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.378 -4.115 -1.916 1.00 0.00 H new ATOM 198 N TYR A 14 -12.542 -0.467 -2.629 1.00 0.00 N ATOM 199 CA TYR A 14 -13.979 -0.769 -2.389 1.00 0.00 C ATOM 200 C TYR A 14 -14.725 0.562 -2.473 1.00 0.00 C ATOM 201 O TYR A 14 -15.668 0.723 -3.221 1.00 0.00 O ATOM 202 CB TYR A 14 -14.065 -1.383 -0.989 1.00 0.00 C ATOM 203 CG TYR A 14 -14.849 -2.672 -1.057 1.00 0.00 C ATOM 204 CD1 TYR A 14 -16.237 -2.637 -1.245 1.00 0.00 C ATOM 205 CD2 TYR A 14 -14.192 -3.902 -0.935 1.00 0.00 C ATOM 206 CE1 TYR A 14 -16.966 -3.830 -1.310 1.00 0.00 C ATOM 207 CE2 TYR A 14 -14.921 -5.096 -1.002 1.00 0.00 C ATOM 208 CZ TYR A 14 -16.308 -5.059 -1.189 1.00 0.00 C ATOM 209 OH TYR A 14 -17.026 -6.236 -1.254 1.00 0.00 O ATOM 0 H TYR A 14 -11.902 -0.700 -1.870 1.00 0.00 H new ATOM 0 HA TYR A 14 -14.414 -1.463 -3.109 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -13.064 -1.573 -0.600 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -14.547 -0.687 -0.303 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -16.745 -1.689 -1.340 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -13.122 -3.930 -0.789 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -18.036 -3.802 -1.454 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -14.413 -6.045 -0.909 1.00 0.00 H new ATOM 0 HH TYR A 14 -16.417 -6.997 -1.153 1.00 0.00 H new ATOM 219 N ARG A 15 -14.248 1.533 -1.745 1.00 0.00 N ATOM 220 CA ARG A 15 -14.843 2.896 -1.799 1.00 0.00 C ATOM 221 C ARG A 15 -14.139 3.685 -2.903 1.00 0.00 C ATOM 222 O ARG A 15 -14.669 3.908 -3.974 1.00 0.00 O ATOM 223 CB ARG A 15 -14.522 3.520 -0.444 1.00 0.00 C ATOM 224 CG ARG A 15 -15.528 3.037 0.600 1.00 0.00 C ATOM 225 CD ARG A 15 -14.780 2.323 1.729 1.00 0.00 C ATOM 226 NE ARG A 15 -14.569 0.932 1.238 1.00 0.00 N ATOM 227 CZ ARG A 15 -15.182 -0.064 1.821 1.00 0.00 C ATOM 228 NH1 ARG A 15 -14.815 -0.444 3.014 1.00 0.00 N ATOM 229 NH2 ARG A 15 -16.159 -0.677 1.212 1.00 0.00 N ATOM 0 H ARG A 15 -13.459 1.437 -1.106 1.00 0.00 H new ATOM 0 HA ARG A 15 -15.914 2.887 -2.001 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -13.511 3.250 -0.140 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -14.554 4.607 -0.517 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -16.091 3.881 0.998 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -16.250 2.361 0.141 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -13.830 2.813 1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -15.359 2.331 2.652 1.00 0.00 H new ATOM 0 HE ARG A 15 -13.947 0.758 0.448 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -14.051 0.036 3.490 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -15.292 -1.221 3.471 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -16.445 -0.379 0.279 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -16.637 -1.454 1.668 1.00 0.00 H new ATOM 243 N ASN A 16 -12.926 4.088 -2.629 1.00 0.00 N ATOM 244 CA ASN A 16 -12.117 4.852 -3.620 1.00 0.00 C ATOM 245 C ASN A 16 -12.157 4.182 -4.994 1.00 0.00 C ATOM 246 O ASN A 16 -11.463 3.215 -5.230 1.00 0.00 O ATOM 247 CB ASN A 16 -10.695 4.790 -3.066 1.00 0.00 C ATOM 248 CG ASN A 16 -10.245 6.168 -2.592 1.00 0.00 C ATOM 249 OD1 ASN A 16 -11.057 7.019 -2.285 1.00 0.00 O ATOM 250 ND2 ASN A 16 -8.967 6.421 -2.523 1.00 0.00 N ATOM 0 H ASN A 16 -12.454 3.915 -1.741 1.00 0.00 H new ATOM 0 HA ASN A 16 -12.488 5.868 -3.753 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -10.652 4.082 -2.238 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -10.015 4.423 -3.835 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.645 7.337 -2.210 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -8.290 5.703 -2.782 1.00 0.00 H new ATOM 257 N PRO A 17 -12.957 4.724 -5.863 1.00 0.00 N ATOM 258 CA PRO A 17 -13.067 4.182 -7.226 1.00 0.00 C ATOM 259 C PRO A 17 -12.062 4.881 -8.148 1.00 0.00 C ATOM 260 O PRO A 17 -12.240 4.930 -9.349 1.00 0.00 O ATOM 261 CB PRO A 17 -14.495 4.541 -7.618 1.00 0.00 C ATOM 262 CG PRO A 17 -14.859 5.740 -6.782 1.00 0.00 C ATOM 263 CD PRO A 17 -13.837 5.874 -5.673 1.00 0.00 C ATOM 0 HA PRO A 17 -12.859 3.114 -7.294 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -14.563 4.770 -8.681 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -15.174 3.710 -7.427 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -14.874 6.641 -7.396 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -15.859 5.622 -6.365 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -13.288 6.813 -5.747 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -14.309 5.857 -4.691 1.00 0.00 H new ATOM 271 N SER A 18 -11.014 5.437 -7.596 1.00 0.00 N ATOM 272 CA SER A 18 -10.015 6.146 -8.449 1.00 0.00 C ATOM 273 C SER A 18 -8.580 5.744 -8.083 1.00 0.00 C ATOM 274 O SER A 18 -7.686 6.566 -8.066 1.00 0.00 O ATOM 275 CB SER A 18 -10.240 7.629 -8.160 1.00 0.00 C ATOM 276 OG SER A 18 -11.622 7.858 -7.919 1.00 0.00 O ATOM 0 H SER A 18 -10.808 5.431 -6.597 1.00 0.00 H new ATOM 0 HA SER A 18 -10.140 5.899 -9.503 1.00 0.00 H new ATOM 0 HB2 SER A 18 -9.653 7.935 -7.294 1.00 0.00 H new ATOM 0 HB3 SER A 18 -9.902 8.231 -9.004 1.00 0.00 H new ATOM 0 HG SER A 18 -11.768 8.809 -7.732 1.00 0.00 H new ATOM 282 N LEU A 19 -8.345 4.488 -7.812 1.00 0.00 N ATOM 283 CA LEU A 19 -6.957 4.050 -7.474 1.00 0.00 C ATOM 284 C LEU A 19 -6.769 2.575 -7.793 1.00 0.00 C ATOM 285 O LEU A 19 -7.652 1.915 -8.302 1.00 0.00 O ATOM 286 CB LEU A 19 -6.772 4.294 -5.966 1.00 0.00 C ATOM 287 CG LEU A 19 -7.507 3.231 -5.127 1.00 0.00 C ATOM 288 CD1 LEU A 19 -8.917 3.023 -5.666 1.00 0.00 C ATOM 289 CD2 LEU A 19 -6.758 1.891 -5.133 1.00 0.00 C ATOM 0 H LEU A 19 -9.048 3.749 -7.810 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.223 4.606 -8.057 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -5.710 4.281 -5.722 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -7.146 5.285 -5.708 1.00 0.00 H new ATOM 0 HG LEU A 19 -7.552 3.595 -4.100 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -9.428 2.270 -5.066 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -9.468 3.962 -5.616 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -8.865 2.688 -6.702 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -7.305 1.165 -4.531 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.675 1.525 -6.156 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -5.761 2.030 -4.716 1.00 0.00 H new ATOM 301 N LYS A 20 -5.627 2.049 -7.461 1.00 0.00 N ATOM 302 CA LYS A 20 -5.372 0.608 -7.702 1.00 0.00 C ATOM 303 C LYS A 20 -4.352 0.089 -6.691 1.00 0.00 C ATOM 304 O LYS A 20 -4.117 0.698 -5.666 1.00 0.00 O ATOM 305 CB LYS A 20 -4.837 0.518 -9.133 1.00 0.00 C ATOM 306 CG LYS A 20 -3.972 1.741 -9.451 1.00 0.00 C ATOM 307 CD LYS A 20 -4.844 2.814 -10.107 1.00 0.00 C ATOM 308 CE LYS A 20 -4.081 3.459 -11.266 1.00 0.00 C ATOM 309 NZ LYS A 20 -3.746 4.828 -10.787 1.00 0.00 N ATOM 0 H LYS A 20 -4.856 2.559 -7.031 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.269 0.000 -7.585 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -4.250 -0.393 -9.253 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.667 0.458 -9.837 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.520 2.130 -8.538 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.155 1.461 -10.117 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.771 2.371 -10.471 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.119 3.572 -9.373 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.181 2.894 -11.510 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.690 3.494 -12.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.221 5.336 -11.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.622 5.344 -10.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.161 4.762 -9.930 1.00 0.00 H new ATOM 323 N LEU A 21 -3.760 -1.040 -6.954 1.00 0.00 N ATOM 324 CA LEU A 21 -2.779 -1.604 -5.987 1.00 0.00 C ATOM 325 C LEU A 21 -1.387 -1.636 -6.609 1.00 0.00 C ATOM 326 O LEU A 21 -1.215 -2.040 -7.742 1.00 0.00 O ATOM 327 CB LEU A 21 -3.278 -3.027 -5.712 1.00 0.00 C ATOM 328 CG LEU A 21 -4.440 -3.002 -4.707 1.00 0.00 C ATOM 329 CD1 LEU A 21 -5.451 -1.912 -5.084 1.00 0.00 C ATOM 330 CD2 LEU A 21 -5.146 -4.356 -4.728 1.00 0.00 C ATOM 0 H LEU A 21 -3.912 -1.597 -7.795 1.00 0.00 H new ATOM 0 HA LEU A 21 -2.704 -1.012 -5.075 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -3.604 -3.491 -6.643 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.463 -3.636 -5.320 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.043 -2.793 -3.714 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -6.268 -1.908 -4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.957 -0.940 -5.079 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.848 -2.112 -6.079 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -5.972 -4.347 -4.017 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -5.531 -4.550 -5.729 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -4.439 -5.139 -4.453 1.00 0.00 H new ATOM 342 N MET A 22 -0.385 -1.212 -5.886 1.00 0.00 N ATOM 343 CA MET A 22 0.978 -1.225 -6.459 1.00 0.00 C ATOM 344 C MET A 22 1.781 -2.378 -5.854 1.00 0.00 C ATOM 345 O MET A 22 1.847 -2.549 -4.654 1.00 0.00 O ATOM 346 CB MET A 22 1.606 0.144 -6.132 1.00 0.00 C ATOM 347 CG MET A 22 0.527 1.169 -5.720 1.00 0.00 C ATOM 348 SD MET A 22 1.272 2.777 -5.320 1.00 0.00 S ATOM 349 CE MET A 22 2.759 2.658 -6.345 1.00 0.00 C ATOM 0 H MET A 22 -0.457 -0.861 -4.931 1.00 0.00 H new ATOM 0 HA MET A 22 0.967 -1.380 -7.538 1.00 0.00 H new ATOM 0 HB2 MET A 22 2.331 0.031 -5.326 1.00 0.00 H new ATOM 0 HB3 MET A 22 2.150 0.514 -7.001 1.00 0.00 H new ATOM 0 HG2 MET A 22 -0.193 1.289 -6.530 1.00 0.00 H new ATOM 0 HG3 MET A 22 -0.024 0.795 -4.857 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.420 3.496 -6.125 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.275 1.722 -6.130 1.00 0.00 H new ATOM 0 HE3 MET A 22 2.478 2.684 -7.398 1.00 0.00 H new ATOM 359 N VAL A 23 2.371 -3.183 -6.695 1.00 0.00 N ATOM 360 CA VAL A 23 3.156 -4.350 -6.204 1.00 0.00 C ATOM 361 C VAL A 23 4.607 -3.944 -5.948 1.00 0.00 C ATOM 362 O VAL A 23 5.008 -2.836 -6.235 1.00 0.00 O ATOM 363 CB VAL A 23 3.067 -5.363 -7.346 1.00 0.00 C ATOM 364 CG1 VAL A 23 4.187 -6.397 -7.221 1.00 0.00 C ATOM 365 CG2 VAL A 23 1.712 -6.071 -7.298 1.00 0.00 C ATOM 0 H VAL A 23 2.342 -3.081 -7.709 1.00 0.00 H new ATOM 0 HA VAL A 23 2.779 -4.750 -5.263 1.00 0.00 H new ATOM 0 HB VAL A 23 3.172 -4.837 -8.295 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.114 -7.113 -8.039 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.153 -5.894 -7.264 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.093 -6.922 -6.270 1.00 0.00 H new ATOM 0 HG21 VAL A 23 1.650 -6.793 -8.112 1.00 0.00 H new ATOM 0 HG22 VAL A 23 1.606 -6.589 -6.345 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.914 -5.336 -7.402 1.00 0.00 H new ATOM 375 N ASN A 24 5.400 -4.824 -5.400 1.00 0.00 N ATOM 376 CA ASN A 24 6.816 -4.458 -5.129 1.00 0.00 C ATOM 377 C ASN A 24 7.710 -5.696 -5.033 1.00 0.00 C ATOM 378 O ASN A 24 7.490 -6.574 -4.225 1.00 0.00 O ATOM 379 CB ASN A 24 6.791 -3.728 -3.787 1.00 0.00 C ATOM 380 CG ASN A 24 5.865 -4.463 -2.814 1.00 0.00 C ATOM 381 OD1 ASN A 24 5.645 -5.651 -2.946 1.00 0.00 O ATOM 382 ND2 ASN A 24 5.312 -3.803 -1.833 1.00 0.00 N ATOM 0 H ASN A 24 5.131 -5.770 -5.131 1.00 0.00 H new ATOM 0 HA ASN A 24 7.223 -3.846 -5.934 1.00 0.00 H new ATOM 0 HB2 ASN A 24 7.798 -3.673 -3.374 1.00 0.00 H new ATOM 0 HB3 ASN A 24 6.447 -2.703 -3.926 1.00 0.00 H new ATOM 0 HD21 ASN A 24 4.696 -4.284 -1.178 1.00 0.00 H new ATOM 0 HD22 ASN A 24 5.496 -2.806 -1.721 1.00 0.00 H new ATOM 389 N VAL A 25 8.737 -5.736 -5.840 1.00 0.00 N ATOM 390 CA VAL A 25 9.712 -6.872 -5.822 1.00 0.00 C ATOM 391 C VAL A 25 9.074 -8.202 -5.366 1.00 0.00 C ATOM 392 O VAL A 25 8.684 -9.010 -6.185 1.00 0.00 O ATOM 393 CB VAL A 25 10.830 -6.412 -4.865 1.00 0.00 C ATOM 394 CG1 VAL A 25 10.256 -5.558 -3.732 1.00 0.00 C ATOM 395 CG2 VAL A 25 11.540 -7.620 -4.261 1.00 0.00 C ATOM 0 H VAL A 25 8.948 -5.013 -6.528 1.00 0.00 H new ATOM 0 HA VAL A 25 10.087 -7.089 -6.822 1.00 0.00 H new ATOM 0 HB VAL A 25 11.539 -5.818 -5.441 1.00 0.00 H new ATOM 0 HG11 VAL A 25 11.062 -5.244 -3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.768 -4.678 -4.151 1.00 0.00 H new ATOM 0 HG13 VAL A 25 9.529 -6.143 -3.168 1.00 0.00 H new ATOM 0 HG21 VAL A 25 12.327 -7.280 -3.587 1.00 0.00 H new ATOM 0 HG22 VAL A 25 10.822 -8.224 -3.705 1.00 0.00 H new ATOM 0 HG23 VAL A 25 11.979 -8.220 -5.058 1.00 0.00 H new ATOM 405 N CYS A 26 8.987 -8.455 -4.083 1.00 0.00 N ATOM 406 CA CYS A 26 8.402 -9.753 -3.622 1.00 0.00 C ATOM 407 C CYS A 26 6.915 -9.822 -3.941 1.00 0.00 C ATOM 408 O CYS A 26 6.080 -9.948 -3.067 1.00 0.00 O ATOM 409 CB CYS A 26 8.629 -9.780 -2.124 1.00 0.00 C ATOM 410 SG CYS A 26 7.909 -8.303 -1.382 1.00 0.00 S ATOM 0 H CYS A 26 9.293 -7.825 -3.341 1.00 0.00 H new ATOM 0 HA CYS A 26 8.864 -10.605 -4.121 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.178 -10.674 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 26 9.696 -9.826 -1.908 1.00 0.00 H new ATOM 415 N GLY A 27 6.598 -9.754 -5.195 1.00 0.00 N ATOM 416 CA GLY A 27 5.175 -9.824 -5.636 1.00 0.00 C ATOM 417 C GLY A 27 4.271 -9.115 -4.628 1.00 0.00 C ATOM 418 O GLY A 27 4.329 -7.914 -4.458 1.00 0.00 O ATOM 0 H GLY A 27 7.273 -9.651 -5.952 1.00 0.00 H new ATOM 0 HA2 GLY A 27 5.068 -9.362 -6.618 1.00 0.00 H new ATOM 0 HA3 GLY A 27 4.870 -10.865 -5.739 1.00 0.00 H new ATOM 422 N HIS A 28 3.431 -9.854 -3.958 1.00 0.00 N ATOM 423 CA HIS A 28 2.515 -9.227 -2.963 1.00 0.00 C ATOM 424 C HIS A 28 1.872 -7.982 -3.573 1.00 0.00 C ATOM 425 O HIS A 28 1.713 -7.894 -4.772 1.00 0.00 O ATOM 426 CB HIS A 28 3.410 -8.896 -1.771 1.00 0.00 C ATOM 427 CG HIS A 28 3.895 -10.204 -1.200 1.00 0.00 C ATOM 428 ND1 HIS A 28 5.148 -10.381 -0.605 1.00 0.00 N ATOM 429 CD2 HIS A 28 3.294 -11.439 -1.178 1.00 0.00 C ATOM 430 CE1 HIS A 28 5.237 -11.685 -0.269 1.00 0.00 C ATOM 431 NE2 HIS A 28 4.141 -12.366 -0.593 1.00 0.00 N ATOM 0 H HIS A 28 3.339 -10.865 -4.056 1.00 0.00 H new ATOM 0 HA HIS A 28 1.691 -9.873 -2.661 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.251 -8.277 -2.082 1.00 0.00 H new ATOM 0 HB3 HIS A 28 2.858 -8.330 -1.021 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.307 -11.655 -1.560 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.100 -12.126 0.209 1.00 0.00 H new ATOM 0 HE2 HIS A 28 3.962 -13.359 -0.443 1.00 0.00 H new ATOM 439 N THR A 29 1.479 -7.026 -2.780 1.00 0.00 N ATOM 440 CA THR A 29 0.831 -5.823 -3.374 1.00 0.00 C ATOM 441 C THR A 29 0.406 -4.833 -2.291 1.00 0.00 C ATOM 442 O THR A 29 0.334 -5.157 -1.121 1.00 0.00 O ATOM 443 CB THR A 29 -0.384 -6.396 -4.122 1.00 0.00 C ATOM 444 OG1 THR A 29 -0.088 -6.463 -5.509 1.00 0.00 O ATOM 445 CG2 THR A 29 -1.638 -5.522 -3.912 1.00 0.00 C ATOM 0 H THR A 29 1.575 -7.023 -1.765 1.00 0.00 H new ATOM 0 HA THR A 29 1.499 -5.262 -4.028 1.00 0.00 H new ATOM 0 HB THR A 29 -0.591 -7.391 -3.727 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.340 -7.321 -5.711 1.00 0.00 H new ATOM 0 HG21 THR A 29 -2.478 -5.955 -4.454 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.876 -5.477 -2.849 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.446 -4.515 -4.284 1.00 0.00 H new ATOM 453 N LEU A 30 0.108 -3.629 -2.687 1.00 0.00 N ATOM 454 CA LEU A 30 -0.335 -2.607 -1.703 1.00 0.00 C ATOM 455 C LEU A 30 -1.261 -1.605 -2.384 1.00 0.00 C ATOM 456 O LEU A 30 -0.869 -0.897 -3.290 1.00 0.00 O ATOM 457 CB LEU A 30 0.953 -1.926 -1.231 1.00 0.00 C ATOM 458 CG LEU A 30 0.787 -1.267 0.142 1.00 0.00 C ATOM 459 CD1 LEU A 30 -0.310 -1.962 0.966 1.00 0.00 C ATOM 460 CD2 LEU A 30 2.112 -1.358 0.898 1.00 0.00 C ATOM 0 H LEU A 30 0.153 -3.308 -3.654 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.889 -3.038 -0.869 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.756 -2.662 -1.185 1.00 0.00 H new ATOM 0 HB3 LEU A 30 1.253 -1.173 -1.960 1.00 0.00 H new ATOM 0 HG LEU A 30 0.497 -0.227 -0.006 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -0.403 -1.471 1.935 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -1.259 -1.899 0.434 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -0.046 -3.009 1.114 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.005 -0.892 1.877 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.388 -2.405 1.023 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.889 -0.842 0.334 1.00 0.00 H new ATOM 472 N CYS A 31 -2.489 -1.544 -1.959 1.00 0.00 N ATOM 473 CA CYS A 31 -3.443 -0.595 -2.585 1.00 0.00 C ATOM 474 C CYS A 31 -2.805 0.789 -2.696 1.00 0.00 C ATOM 475 O CYS A 31 -1.697 1.005 -2.244 1.00 0.00 O ATOM 476 CB CYS A 31 -4.667 -0.618 -1.659 1.00 0.00 C ATOM 477 SG CYS A 31 -4.785 0.871 -0.638 1.00 0.00 S ATOM 0 H CYS A 31 -2.873 -2.112 -1.204 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.724 -0.864 -3.603 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.572 -0.717 -2.259 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.615 -1.495 -1.014 1.00 0.00 H new ATOM 482 N GLU A 32 -3.484 1.734 -3.285 1.00 0.00 N ATOM 483 CA GLU A 32 -2.860 3.090 -3.389 1.00 0.00 C ATOM 484 C GLU A 32 -2.961 3.773 -2.023 1.00 0.00 C ATOM 485 O GLU A 32 -2.048 4.442 -1.581 1.00 0.00 O ATOM 486 CB GLU A 32 -3.628 3.851 -4.496 1.00 0.00 C ATOM 487 CG GLU A 32 -4.424 5.037 -3.927 1.00 0.00 C ATOM 488 CD GLU A 32 -5.683 4.533 -3.231 1.00 0.00 C ATOM 489 OE1 GLU A 32 -5.781 3.335 -3.031 1.00 0.00 O ATOM 490 OE2 GLU A 32 -6.528 5.351 -2.908 1.00 0.00 O ATOM 0 H GLU A 32 -4.416 1.636 -3.689 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.804 3.056 -3.655 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.923 4.212 -5.245 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.308 3.166 -5.003 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.807 5.595 -3.222 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.692 5.724 -4.729 1.00 0.00 H new ATOM 497 N SER A 33 -4.062 3.594 -1.345 1.00 0.00 N ATOM 498 CA SER A 33 -4.214 4.216 -0.005 1.00 0.00 C ATOM 499 C SER A 33 -3.165 3.651 0.953 1.00 0.00 C ATOM 500 O SER A 33 -2.924 4.206 2.007 1.00 0.00 O ATOM 501 CB SER A 33 -5.632 3.868 0.473 1.00 0.00 C ATOM 502 OG SER A 33 -6.573 4.597 -0.303 1.00 0.00 O ATOM 0 H SER A 33 -4.860 3.044 -1.663 1.00 0.00 H new ATOM 0 HA SER A 33 -4.071 5.296 -0.043 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.811 2.797 0.374 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.744 4.113 1.529 1.00 0.00 H new ATOM 0 HG SER A 33 -7.476 4.263 -0.121 1.00 0.00 H new ATOM 508 N CYS A 34 -2.518 2.564 0.607 1.00 0.00 N ATOM 509 CA CYS A 34 -1.485 2.031 1.536 1.00 0.00 C ATOM 510 C CYS A 34 -0.141 2.670 1.236 1.00 0.00 C ATOM 511 O CYS A 34 0.515 3.203 2.108 1.00 0.00 O ATOM 512 CB CYS A 34 -1.400 0.542 1.288 1.00 0.00 C ATOM 513 SG CYS A 34 -2.658 -0.314 2.253 1.00 0.00 S ATOM 0 H CYS A 34 -2.658 2.038 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.745 2.247 2.572 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.538 0.333 0.227 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.410 0.175 1.559 1.00 0.00 H new ATOM 518 N VAL A 35 0.270 2.632 -0.002 1.00 0.00 N ATOM 519 CA VAL A 35 1.569 3.250 -0.364 1.00 0.00 C ATOM 520 C VAL A 35 1.666 4.627 0.314 1.00 0.00 C ATOM 521 O VAL A 35 2.739 5.154 0.525 1.00 0.00 O ATOM 522 CB VAL A 35 1.545 3.341 -1.903 1.00 0.00 C ATOM 523 CG1 VAL A 35 2.319 4.572 -2.379 1.00 0.00 C ATOM 524 CG2 VAL A 35 2.178 2.079 -2.495 1.00 0.00 C ATOM 0 H VAL A 35 -0.238 2.200 -0.774 1.00 0.00 H new ATOM 0 HA VAL A 35 2.440 2.684 -0.034 1.00 0.00 H new ATOM 0 HB VAL A 35 0.511 3.428 -2.235 1.00 0.00 H new ATOM 0 HG11 VAL A 35 2.292 4.620 -3.468 1.00 0.00 H new ATOM 0 HG12 VAL A 35 1.863 5.471 -1.964 1.00 0.00 H new ATOM 0 HG13 VAL A 35 3.354 4.503 -2.045 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.163 2.140 -3.583 1.00 0.00 H new ATOM 0 HG22 VAL A 35 3.209 1.993 -2.151 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.614 1.204 -2.173 1.00 0.00 H new ATOM 534 N ASP A 36 0.543 5.203 0.671 1.00 0.00 N ATOM 535 CA ASP A 36 0.552 6.529 1.348 1.00 0.00 C ATOM 536 C ASP A 36 0.923 6.380 2.838 1.00 0.00 C ATOM 537 O ASP A 36 1.809 7.048 3.324 1.00 0.00 O ATOM 538 CB ASP A 36 -0.884 7.063 1.155 1.00 0.00 C ATOM 539 CG ASP A 36 -1.659 7.081 2.479 1.00 0.00 C ATOM 540 OD1 ASP A 36 -1.192 7.718 3.409 1.00 0.00 O ATOM 541 OD2 ASP A 36 -2.708 6.462 2.537 1.00 0.00 O ATOM 0 H ASP A 36 -0.384 4.805 0.519 1.00 0.00 H new ATOM 0 HA ASP A 36 1.294 7.213 0.936 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -0.846 8.070 0.740 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -1.411 6.440 0.432 1.00 0.00 H new ATOM 546 N LEU A 37 0.253 5.526 3.575 1.00 0.00 N ATOM 547 CA LEU A 37 0.587 5.381 5.025 1.00 0.00 C ATOM 548 C LEU A 37 1.701 4.355 5.230 1.00 0.00 C ATOM 549 O LEU A 37 2.380 4.350 6.235 1.00 0.00 O ATOM 550 CB LEU A 37 -0.708 4.905 5.683 1.00 0.00 C ATOM 551 CG LEU A 37 -1.606 6.109 5.972 1.00 0.00 C ATOM 552 CD1 LEU A 37 -3.056 5.759 5.637 1.00 0.00 C ATOM 553 CD2 LEU A 37 -1.500 6.478 7.453 1.00 0.00 C ATOM 0 H LEU A 37 -0.503 4.929 3.238 1.00 0.00 H new ATOM 0 HA LEU A 37 0.948 6.316 5.453 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -1.224 4.202 5.029 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -0.484 4.374 6.608 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.288 6.954 5.361 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -3.695 6.618 5.843 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -3.132 5.495 4.582 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -3.376 4.914 6.246 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -2.139 7.336 7.661 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -1.818 5.632 8.062 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -0.467 6.729 7.692 1.00 0.00 H new ATOM 565 N LEU A 38 1.896 3.488 4.288 1.00 0.00 N ATOM 566 CA LEU A 38 2.961 2.460 4.431 1.00 0.00 C ATOM 567 C LEU A 38 4.340 3.121 4.411 1.00 0.00 C ATOM 568 O LEU A 38 5.228 2.767 5.160 1.00 0.00 O ATOM 569 CB LEU A 38 2.789 1.562 3.197 1.00 0.00 C ATOM 570 CG LEU A 38 3.496 0.208 3.385 1.00 0.00 C ATOM 571 CD1 LEU A 38 4.766 0.370 4.225 1.00 0.00 C ATOM 572 CD2 LEU A 38 2.551 -0.766 4.088 1.00 0.00 C ATOM 0 H LEU A 38 1.363 3.443 3.419 1.00 0.00 H new ATOM 0 HA LEU A 38 2.886 1.907 5.367 1.00 0.00 H new ATOM 0 HB2 LEU A 38 1.728 1.397 3.010 1.00 0.00 H new ATOM 0 HB3 LEU A 38 3.193 2.066 2.319 1.00 0.00 H new ATOM 0 HG LEU A 38 3.771 -0.178 2.403 1.00 0.00 H new ATOM 0 HD11 LEU A 38 5.249 -0.600 4.345 1.00 0.00 H new ATOM 0 HD12 LEU A 38 5.449 1.056 3.724 1.00 0.00 H new ATOM 0 HD13 LEU A 38 4.505 0.769 5.205 1.00 0.00 H new ATOM 0 HD21 LEU A 38 3.051 -1.725 4.222 1.00 0.00 H new ATOM 0 HD22 LEU A 38 2.272 -0.363 5.062 1.00 0.00 H new ATOM 0 HD23 LEU A 38 1.655 -0.905 3.483 1.00 0.00 H new ATOM 584 N PHE A 39 4.532 4.043 3.517 1.00 0.00 N ATOM 585 CA PHE A 39 5.862 4.703 3.383 1.00 0.00 C ATOM 586 C PHE A 39 5.985 5.943 4.264 1.00 0.00 C ATOM 587 O PHE A 39 6.982 6.138 4.930 1.00 0.00 O ATOM 588 CB PHE A 39 5.947 5.074 1.903 1.00 0.00 C ATOM 589 CG PHE A 39 5.452 3.910 1.070 1.00 0.00 C ATOM 590 CD1 PHE A 39 5.464 2.612 1.604 1.00 0.00 C ATOM 591 CD2 PHE A 39 4.966 4.126 -0.221 1.00 0.00 C ATOM 592 CE1 PHE A 39 4.992 1.539 0.854 1.00 0.00 C ATOM 593 CE2 PHE A 39 4.491 3.049 -0.974 1.00 0.00 C ATOM 594 CZ PHE A 39 4.502 1.755 -0.436 1.00 0.00 C ATOM 0 H PHE A 39 3.820 4.373 2.865 1.00 0.00 H new ATOM 0 HA PHE A 39 6.671 4.047 3.705 1.00 0.00 H new ATOM 0 HB2 PHE A 39 5.347 5.961 1.703 1.00 0.00 H new ATOM 0 HB3 PHE A 39 6.975 5.318 1.635 1.00 0.00 H new ATOM 0 HD1 PHE A 39 5.841 2.445 2.602 1.00 0.00 H new ATOM 0 HD2 PHE A 39 4.957 5.123 -0.636 1.00 0.00 H new ATOM 0 HE1 PHE A 39 5.005 0.542 1.268 1.00 0.00 H new ATOM 0 HE2 PHE A 39 4.115 3.214 -1.973 1.00 0.00 H new ATOM 0 HZ PHE A 39 4.132 0.925 -1.019 1.00 0.00 H new ATOM 604 N VAL A 40 4.998 6.792 4.272 1.00 0.00 N ATOM 605 CA VAL A 40 5.108 8.017 5.115 1.00 0.00 C ATOM 606 C VAL A 40 5.542 7.630 6.529 1.00 0.00 C ATOM 607 O VAL A 40 6.073 8.434 7.269 1.00 0.00 O ATOM 608 CB VAL A 40 3.716 8.644 5.116 1.00 0.00 C ATOM 609 CG1 VAL A 40 3.334 9.047 3.692 1.00 0.00 C ATOM 610 CG2 VAL A 40 2.707 7.637 5.655 1.00 0.00 C ATOM 0 H VAL A 40 4.132 6.696 3.741 1.00 0.00 H new ATOM 0 HA VAL A 40 5.850 8.719 4.734 1.00 0.00 H new ATOM 0 HB VAL A 40 3.716 9.530 5.751 1.00 0.00 H new ATOM 0 HG11 VAL A 40 2.340 9.494 3.695 1.00 0.00 H new ATOM 0 HG12 VAL A 40 4.056 9.770 3.312 1.00 0.00 H new ATOM 0 HG13 VAL A 40 3.333 8.165 3.052 1.00 0.00 H new ATOM 0 HG21 VAL A 40 1.713 8.083 5.656 1.00 0.00 H new ATOM 0 HG22 VAL A 40 2.705 6.749 5.022 1.00 0.00 H new ATOM 0 HG23 VAL A 40 2.980 7.357 6.672 1.00 0.00 H new ATOM 620 N ARG A 41 5.322 6.400 6.912 1.00 0.00 N ATOM 621 CA ARG A 41 5.726 5.963 8.277 1.00 0.00 C ATOM 622 C ARG A 41 7.145 5.381 8.264 1.00 0.00 C ATOM 623 O ARG A 41 7.842 5.413 9.258 1.00 0.00 O ATOM 624 CB ARG A 41 4.711 4.888 8.663 1.00 0.00 C ATOM 625 CG ARG A 41 3.298 5.386 8.354 1.00 0.00 C ATOM 626 CD ARG A 41 2.868 6.399 9.416 1.00 0.00 C ATOM 627 NE ARG A 41 2.236 5.581 10.489 1.00 0.00 N ATOM 628 CZ ARG A 41 2.953 4.723 11.161 1.00 0.00 C ATOM 629 NH1 ARG A 41 3.779 5.141 12.080 1.00 0.00 N ATOM 630 NH2 ARG A 41 2.847 3.446 10.911 1.00 0.00 N ATOM 0 H ARG A 41 4.881 5.681 6.338 1.00 0.00 H new ATOM 0 HA ARG A 41 5.737 6.793 8.984 1.00 0.00 H new ATOM 0 HB2 ARG A 41 4.912 3.969 8.113 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.801 4.652 9.723 1.00 0.00 H new ATOM 0 HG2 ARG A 41 3.271 5.846 7.366 1.00 0.00 H new ATOM 0 HG3 ARG A 41 2.602 4.547 8.334 1.00 0.00 H new ATOM 0 HD2 ARG A 41 3.722 6.959 9.797 1.00 0.00 H new ATOM 0 HD3 ARG A 41 2.166 7.126 9.008 1.00 0.00 H new ATOM 0 HE ARG A 41 1.244 5.692 10.698 1.00 0.00 H new ATOM 0 HH11 ARG A 41 3.864 6.139 12.273 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.339 4.470 12.605 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.204 3.119 10.190 1.00 0.00 H new ATOM 0 HH22 ARG A 41 3.408 2.775 11.436 1.00 0.00 H new ATOM 644 N GLY A 42 7.583 4.844 7.153 1.00 0.00 N ATOM 645 CA GLY A 42 8.958 4.264 7.113 1.00 0.00 C ATOM 646 C GLY A 42 9.397 4.009 5.667 1.00 0.00 C ATOM 647 O GLY A 42 10.542 4.214 5.317 1.00 0.00 O ATOM 0 H GLY A 42 7.055 4.783 6.283 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.659 4.944 7.596 1.00 0.00 H new ATOM 0 HA3 GLY A 42 8.981 3.330 7.675 1.00 0.00 H new ATOM 651 N ALA A 43 8.508 3.553 4.822 1.00 0.00 N ATOM 652 CA ALA A 43 8.905 3.280 3.403 1.00 0.00 C ATOM 653 C ALA A 43 9.847 2.076 3.342 1.00 0.00 C ATOM 654 O ALA A 43 10.878 2.047 3.984 1.00 0.00 O ATOM 655 CB ALA A 43 9.621 4.547 2.934 1.00 0.00 C ATOM 0 H ALA A 43 7.532 3.359 5.048 1.00 0.00 H new ATOM 0 HA ALA A 43 8.046 3.045 2.774 1.00 0.00 H new ATOM 0 HB1 ALA A 43 9.942 4.422 1.900 1.00 0.00 H new ATOM 0 HB2 ALA A 43 8.941 5.396 3.002 1.00 0.00 H new ATOM 0 HB3 ALA A 43 10.491 4.728 3.565 1.00 0.00 H new ATOM 661 N GLY A 44 9.497 1.082 2.573 1.00 0.00 N ATOM 662 CA GLY A 44 10.365 -0.123 2.465 1.00 0.00 C ATOM 663 C GLY A 44 9.820 -1.230 3.371 1.00 0.00 C ATOM 664 O GLY A 44 10.555 -1.869 4.096 1.00 0.00 O ATOM 0 H GLY A 44 8.645 1.053 2.013 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.399 -0.468 1.432 1.00 0.00 H new ATOM 0 HA3 GLY A 44 11.387 0.125 2.751 1.00 0.00 H new ATOM 668 N ASN A 45 8.534 -1.461 3.337 1.00 0.00 N ATOM 669 CA ASN A 45 7.946 -2.527 4.200 1.00 0.00 C ATOM 670 C ASN A 45 6.695 -3.120 3.544 1.00 0.00 C ATOM 671 O ASN A 45 5.675 -2.469 3.429 1.00 0.00 O ATOM 672 CB ASN A 45 7.580 -1.822 5.507 1.00 0.00 C ATOM 673 CG ASN A 45 8.745 -0.938 5.955 1.00 0.00 C ATOM 674 OD1 ASN A 45 8.850 0.202 5.547 1.00 0.00 O ATOM 675 ND2 ASN A 45 9.631 -1.418 6.784 1.00 0.00 N ATOM 0 H ASN A 45 7.867 -0.959 2.751 1.00 0.00 H new ATOM 0 HA ASN A 45 8.639 -3.353 4.359 1.00 0.00 H new ATOM 0 HB2 ASN A 45 6.684 -1.217 5.368 1.00 0.00 H new ATOM 0 HB3 ASN A 45 7.351 -2.558 6.278 1.00 0.00 H new ATOM 0 HD21 ASN A 45 10.411 -0.836 7.089 1.00 0.00 H new ATOM 0 HD22 ASN A 45 9.543 -2.375 7.127 1.00 0.00 H new ATOM 682 N CYS A 46 6.767 -4.350 3.118 1.00 0.00 N ATOM 683 CA CYS A 46 5.585 -4.993 2.474 1.00 0.00 C ATOM 684 C CYS A 46 4.377 -4.922 3.400 1.00 0.00 C ATOM 685 O CYS A 46 4.502 -5.065 4.600 1.00 0.00 O ATOM 686 CB CYS A 46 5.973 -6.456 2.275 1.00 0.00 C ATOM 687 SG CYS A 46 5.138 -7.124 0.812 1.00 0.00 S ATOM 0 H CYS A 46 7.596 -4.941 3.188 1.00 0.00 H new ATOM 0 HA CYS A 46 5.324 -4.498 1.538 1.00 0.00 H new ATOM 0 HB2 CYS A 46 7.053 -6.542 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 46 5.700 -7.036 3.156 1.00 0.00 H new ATOM 692 N PRO A 47 3.241 -4.729 2.803 1.00 0.00 N ATOM 693 CA PRO A 47 1.983 -4.670 3.577 1.00 0.00 C ATOM 694 C PRO A 47 1.647 -6.058 4.126 1.00 0.00 C ATOM 695 O PRO A 47 0.714 -6.229 4.885 1.00 0.00 O ATOM 696 CB PRO A 47 0.958 -4.227 2.538 1.00 0.00 C ATOM 697 CG PRO A 47 1.533 -4.658 1.229 1.00 0.00 C ATOM 698 CD PRO A 47 3.020 -4.541 1.367 1.00 0.00 C ATOM 0 HA PRO A 47 2.024 -4.002 4.437 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -0.012 -4.691 2.716 1.00 0.00 H new ATOM 0 HB3 PRO A 47 0.806 -3.148 2.567 1.00 0.00 H new ATOM 0 HG2 PRO A 47 1.243 -5.682 0.995 1.00 0.00 H new ATOM 0 HG3 PRO A 47 1.167 -4.030 0.417 1.00 0.00 H new ATOM 0 HD2 PRO A 47 3.539 -5.297 0.778 1.00 0.00 H new ATOM 0 HD3 PRO A 47 3.380 -3.570 1.028 1.00 0.00 H new ATOM 706 N GLU A 48 2.402 -7.055 3.741 1.00 0.00 N ATOM 707 CA GLU A 48 2.120 -8.435 4.237 1.00 0.00 C ATOM 708 C GLU A 48 3.406 -9.168 4.655 1.00 0.00 C ATOM 709 O GLU A 48 3.450 -9.793 5.696 1.00 0.00 O ATOM 710 CB GLU A 48 1.442 -9.147 3.063 1.00 0.00 C ATOM 711 CG GLU A 48 2.485 -9.606 2.039 1.00 0.00 C ATOM 712 CD GLU A 48 1.779 -10.358 0.912 1.00 0.00 C ATOM 713 OE1 GLU A 48 1.457 -11.519 1.111 1.00 0.00 O ATOM 714 OE2 GLU A 48 1.570 -9.762 -0.131 1.00 0.00 O ATOM 0 H GLU A 48 3.198 -6.974 3.108 1.00 0.00 H new ATOM 0 HA GLU A 48 1.493 -8.416 5.128 1.00 0.00 H new ATOM 0 HB2 GLU A 48 0.879 -10.006 3.427 1.00 0.00 H new ATOM 0 HB3 GLU A 48 0.727 -8.476 2.587 1.00 0.00 H new ATOM 0 HG2 GLU A 48 3.023 -8.747 1.639 1.00 0.00 H new ATOM 0 HG3 GLU A 48 3.223 -10.250 2.517 1.00 0.00 H new ATOM 721 N CYS A 49 4.449 -9.115 3.864 1.00 0.00 N ATOM 722 CA CYS A 49 5.703 -9.834 4.255 1.00 0.00 C ATOM 723 C CYS A 49 6.796 -8.837 4.656 1.00 0.00 C ATOM 724 O CYS A 49 7.970 -9.142 4.609 1.00 0.00 O ATOM 725 CB CYS A 49 6.103 -10.666 3.014 1.00 0.00 C ATOM 726 SG CYS A 49 7.374 -9.825 2.018 1.00 0.00 S ATOM 0 H CYS A 49 4.488 -8.613 2.977 1.00 0.00 H new ATOM 0 HA CYS A 49 5.558 -10.476 5.124 1.00 0.00 H new ATOM 0 HB2 CYS A 49 6.476 -11.639 3.333 1.00 0.00 H new ATOM 0 HB3 CYS A 49 5.222 -10.849 2.399 1.00 0.00 H new ATOM 731 N GLY A 50 6.419 -7.652 5.049 1.00 0.00 N ATOM 732 CA GLY A 50 7.434 -6.638 5.450 1.00 0.00 C ATOM 733 C GLY A 50 8.580 -6.619 4.434 1.00 0.00 C ATOM 734 O GLY A 50 8.535 -5.922 3.445 1.00 0.00 O ATOM 0 H GLY A 50 5.449 -7.341 5.110 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.973 -5.652 5.509 1.00 0.00 H new ATOM 0 HA3 GLY A 50 7.820 -6.870 6.443 1.00 0.00 H new ATOM 738 N THR A 51 9.609 -7.381 4.677 1.00 0.00 N ATOM 739 CA THR A 51 10.768 -7.414 3.737 1.00 0.00 C ATOM 740 C THR A 51 11.350 -6.007 3.563 1.00 0.00 C ATOM 741 O THR A 51 10.630 -5.030 3.538 1.00 0.00 O ATOM 742 CB THR A 51 10.201 -7.938 2.413 1.00 0.00 C ATOM 743 OG1 THR A 51 10.024 -9.344 2.502 1.00 0.00 O ATOM 744 CG2 THR A 51 11.172 -7.617 1.273 1.00 0.00 C ATOM 0 H THR A 51 9.699 -7.988 5.492 1.00 0.00 H new ATOM 0 HA THR A 51 11.577 -8.045 4.104 1.00 0.00 H new ATOM 0 HB THR A 51 9.242 -7.460 2.214 1.00 0.00 H new ATOM 0 HG1 THR A 51 9.161 -9.591 2.109 1.00 0.00 H new ATOM 0 HG21 THR A 51 10.766 -7.991 0.333 1.00 0.00 H new ATOM 0 HG22 THR A 51 11.309 -6.538 1.205 1.00 0.00 H new ATOM 0 HG23 THR A 51 12.133 -8.094 1.468 1.00 0.00 H new ATOM 752 N PRO A 52 12.646 -5.950 3.442 1.00 0.00 N ATOM 753 CA PRO A 52 13.329 -4.649 3.260 1.00 0.00 C ATOM 754 C PRO A 52 13.100 -4.140 1.836 1.00 0.00 C ATOM 755 O PRO A 52 13.945 -4.283 0.974 1.00 0.00 O ATOM 756 CB PRO A 52 14.800 -4.979 3.494 1.00 0.00 C ATOM 757 CG PRO A 52 14.926 -6.438 3.183 1.00 0.00 C ATOM 758 CD PRO A 52 13.588 -7.074 3.465 1.00 0.00 C ATOM 0 HA PRO A 52 12.968 -3.869 3.930 1.00 0.00 H new ATOM 0 HB2 PRO A 52 15.445 -4.381 2.850 1.00 0.00 H new ATOM 0 HB3 PRO A 52 15.093 -4.768 4.523 1.00 0.00 H new ATOM 0 HG2 PRO A 52 15.210 -6.586 2.141 1.00 0.00 H new ATOM 0 HG3 PRO A 52 15.705 -6.895 3.793 1.00 0.00 H new ATOM 0 HD2 PRO A 52 13.335 -7.821 2.713 1.00 0.00 H new ATOM 0 HD3 PRO A 52 13.582 -7.579 4.431 1.00 0.00 H new ATOM 766 N LEU A 53 11.961 -3.552 1.578 1.00 0.00 N ATOM 767 CA LEU A 53 11.682 -3.042 0.208 1.00 0.00 C ATOM 768 C LEU A 53 12.617 -1.875 -0.120 1.00 0.00 C ATOM 769 O LEU A 53 12.179 -0.778 -0.392 1.00 0.00 O ATOM 770 CB LEU A 53 10.227 -2.577 0.261 1.00 0.00 C ATOM 771 CG LEU A 53 9.303 -3.728 -0.156 1.00 0.00 C ATOM 772 CD1 LEU A 53 9.364 -3.898 -1.668 1.00 0.00 C ATOM 773 CD2 LEU A 53 9.752 -5.027 0.521 1.00 0.00 C ATOM 0 H LEU A 53 11.215 -3.404 2.257 1.00 0.00 H new ATOM 0 HA LEU A 53 11.842 -3.795 -0.563 1.00 0.00 H new ATOM 0 HB2 LEU A 53 9.978 -2.244 1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 53 10.083 -1.724 -0.402 1.00 0.00 H new ATOM 0 HG LEU A 53 8.282 -3.500 0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.709 -4.715 -1.969 1.00 0.00 H new ATOM 0 HD12 LEU A 53 9.040 -2.976 -2.151 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.387 -4.124 -1.968 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.092 -5.841 0.221 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.774 -5.259 0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.710 -4.906 1.604 1.00 0.00 H new ATOM 785 N ARG A 54 13.902 -2.112 -0.095 1.00 0.00 N ATOM 786 CA ARG A 54 14.874 -1.024 -0.402 1.00 0.00 C ATOM 787 C ARG A 54 14.429 0.287 0.255 1.00 0.00 C ATOM 788 O ARG A 54 14.752 0.562 1.394 1.00 0.00 O ATOM 789 CB ARG A 54 14.862 -0.900 -1.926 1.00 0.00 C ATOM 790 CG ARG A 54 15.875 -1.877 -2.526 1.00 0.00 C ATOM 791 CD ARG A 54 15.160 -2.832 -3.483 1.00 0.00 C ATOM 792 NE ARG A 54 14.790 -4.009 -2.649 1.00 0.00 N ATOM 793 CZ ARG A 54 15.722 -4.760 -2.130 1.00 0.00 C ATOM 794 NH1 ARG A 54 16.827 -4.981 -2.790 1.00 0.00 N ATOM 795 NH2 ARG A 54 15.550 -5.294 -0.951 1.00 0.00 N ATOM 0 H ARG A 54 14.321 -3.016 0.126 1.00 0.00 H new ATOM 0 HA ARG A 54 15.872 -1.241 -0.022 1.00 0.00 H new ATOM 0 HB2 ARG A 54 13.864 -1.112 -2.311 1.00 0.00 H new ATOM 0 HB3 ARG A 54 15.107 0.121 -2.220 1.00 0.00 H new ATOM 0 HG2 ARG A 54 16.654 -1.329 -3.057 1.00 0.00 H new ATOM 0 HG3 ARG A 54 16.366 -2.441 -1.733 1.00 0.00 H new ATOM 0 HD2 ARG A 54 14.277 -2.365 -3.920 1.00 0.00 H new ATOM 0 HD3 ARG A 54 15.809 -3.122 -4.309 1.00 0.00 H new ATOM 0 HE ARG A 54 13.808 -4.228 -2.484 1.00 0.00 H new ATOM 0 HH11 ARG A 54 16.962 -4.566 -3.712 1.00 0.00 H new ATOM 0 HH12 ARG A 54 17.555 -5.568 -2.383 1.00 0.00 H new ATOM 0 HH21 ARG A 54 14.687 -5.124 -0.435 1.00 0.00 H new ATOM 0 HH22 ARG A 54 16.279 -5.881 -0.546 1.00 0.00 H new ATOM 809 N LYS A 55 13.691 1.097 -0.453 1.00 0.00 N ATOM 810 CA LYS A 55 13.230 2.386 0.132 1.00 0.00 C ATOM 811 C LYS A 55 11.802 2.703 -0.323 1.00 0.00 C ATOM 812 O LYS A 55 11.264 3.746 -0.008 1.00 0.00 O ATOM 813 CB LYS A 55 14.208 3.443 -0.392 1.00 0.00 C ATOM 814 CG LYS A 55 14.521 3.189 -1.871 1.00 0.00 C ATOM 815 CD LYS A 55 13.299 3.535 -2.726 1.00 0.00 C ATOM 816 CE LYS A 55 12.809 4.942 -2.374 1.00 0.00 C ATOM 817 NZ LYS A 55 14.034 5.789 -2.386 1.00 0.00 N ATOM 0 H LYS A 55 13.388 0.921 -1.411 1.00 0.00 H new ATOM 0 HA LYS A 55 13.213 2.353 1.221 1.00 0.00 H new ATOM 0 HB2 LYS A 55 13.780 4.438 -0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 55 15.128 3.418 0.191 1.00 0.00 H new ATOM 0 HG2 LYS A 55 15.375 3.792 -2.180 1.00 0.00 H new ATOM 0 HG3 LYS A 55 14.797 2.145 -2.020 1.00 0.00 H new ATOM 0 HD2 LYS A 55 13.556 3.482 -3.784 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.505 2.809 -2.554 1.00 0.00 H new ATOM 0 HE2 LYS A 55 12.076 5.298 -3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 55 12.326 4.959 -1.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 13.771 6.777 -2.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 14.506 5.730 -1.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.681 5.453 -3.127 1.00 0.00 H new ATOM 831 N SER A 56 11.182 1.807 -1.054 1.00 0.00 N ATOM 832 CA SER A 56 9.786 2.049 -1.524 1.00 0.00 C ATOM 833 C SER A 56 9.411 1.080 -2.663 1.00 0.00 C ATOM 834 O SER A 56 8.872 0.015 -2.438 1.00 0.00 O ATOM 835 CB SER A 56 9.764 3.490 -2.040 1.00 0.00 C ATOM 836 OG SER A 56 9.250 4.344 -1.026 1.00 0.00 O ATOM 0 H SER A 56 11.586 0.917 -1.345 1.00 0.00 H new ATOM 0 HA SER A 56 9.069 1.889 -0.719 1.00 0.00 H new ATOM 0 HB2 SER A 56 10.770 3.803 -2.320 1.00 0.00 H new ATOM 0 HB3 SER A 56 9.147 3.558 -2.936 1.00 0.00 H new ATOM 0 HG SER A 56 9.782 4.240 -0.210 1.00 0.00 H new ATOM 842 N ASN A 57 9.690 1.461 -3.884 1.00 0.00 N ATOM 843 CA ASN A 57 9.360 0.606 -5.076 1.00 0.00 C ATOM 844 C ASN A 57 7.956 -0.022 -4.985 1.00 0.00 C ATOM 845 O ASN A 57 7.777 -1.106 -4.466 1.00 0.00 O ATOM 846 CB ASN A 57 10.443 -0.489 -5.163 1.00 0.00 C ATOM 847 CG ASN A 57 10.943 -0.882 -3.775 1.00 0.00 C ATOM 848 OD1 ASN A 57 11.699 -0.158 -3.159 1.00 0.00 O ATOM 849 ND2 ASN A 57 10.548 -2.008 -3.255 1.00 0.00 N ATOM 0 H ASN A 57 10.142 2.346 -4.114 1.00 0.00 H new ATOM 0 HA ASN A 57 9.348 1.225 -5.973 1.00 0.00 H new ATOM 0 HB2 ASN A 57 10.038 -1.366 -5.668 1.00 0.00 H new ATOM 0 HB3 ASN A 57 11.278 -0.131 -5.766 1.00 0.00 H new ATOM 0 HD21 ASN A 57 10.873 -2.284 -2.328 1.00 0.00 H new ATOM 0 HD22 ASN A 57 9.913 -2.615 -3.774 1.00 0.00 H new ATOM 856 N PHE A 58 6.970 0.645 -5.542 1.00 0.00 N ATOM 857 CA PHE A 58 5.573 0.096 -5.565 1.00 0.00 C ATOM 858 C PHE A 58 5.014 0.306 -6.976 1.00 0.00 C ATOM 859 O PHE A 58 4.808 1.419 -7.417 1.00 0.00 O ATOM 860 CB PHE A 58 4.773 0.885 -4.507 1.00 0.00 C ATOM 861 CG PHE A 58 5.564 0.909 -3.234 1.00 0.00 C ATOM 862 CD1 PHE A 58 5.580 -0.227 -2.420 1.00 0.00 C ATOM 863 CD2 PHE A 58 6.282 2.048 -2.867 1.00 0.00 C ATOM 864 CE1 PHE A 58 6.319 -0.232 -1.238 1.00 0.00 C ATOM 865 CE2 PHE A 58 7.019 2.049 -1.682 1.00 0.00 C ATOM 866 CZ PHE A 58 7.044 0.907 -0.866 1.00 0.00 C ATOM 0 H PHE A 58 7.075 1.557 -5.987 1.00 0.00 H new ATOM 0 HA PHE A 58 5.523 -0.968 -5.334 1.00 0.00 H new ATOM 0 HB2 PHE A 58 4.584 1.901 -4.855 1.00 0.00 H new ATOM 0 HB3 PHE A 58 3.802 0.419 -4.341 1.00 0.00 H new ATOM 0 HD1 PHE A 58 5.018 -1.103 -2.708 1.00 0.00 H new ATOM 0 HD2 PHE A 58 6.267 2.925 -3.497 1.00 0.00 H new ATOM 0 HE1 PHE A 58 6.332 -1.111 -0.611 1.00 0.00 H new ATOM 0 HE2 PHE A 58 7.571 2.931 -1.392 1.00 0.00 H new ATOM 0 HZ PHE A 58 7.621 0.907 0.047 1.00 0.00 H new ATOM 876 N ARG A 59 4.801 -0.758 -7.699 1.00 0.00 N ATOM 877 CA ARG A 59 4.281 -0.620 -9.095 1.00 0.00 C ATOM 878 C ARG A 59 2.757 -0.714 -9.107 1.00 0.00 C ATOM 879 O ARG A 59 2.188 -1.777 -8.971 1.00 0.00 O ATOM 880 CB ARG A 59 4.909 -1.765 -9.905 1.00 0.00 C ATOM 881 CG ARG A 59 5.012 -3.039 -9.059 1.00 0.00 C ATOM 882 CD ARG A 59 5.255 -4.245 -9.970 1.00 0.00 C ATOM 883 NE ARG A 59 6.730 -4.452 -9.951 1.00 0.00 N ATOM 884 CZ ARG A 59 7.518 -3.595 -10.543 1.00 0.00 C ATOM 885 NH1 ARG A 59 7.837 -2.481 -9.943 1.00 0.00 N ATOM 886 NH2 ARG A 59 7.987 -3.855 -11.734 1.00 0.00 N ATOM 0 H ARG A 59 4.963 -1.716 -7.388 1.00 0.00 H new ATOM 0 HA ARG A 59 4.541 0.348 -9.524 1.00 0.00 H new ATOM 0 HB2 ARG A 59 4.308 -1.961 -10.793 1.00 0.00 H new ATOM 0 HB3 ARG A 59 5.900 -1.471 -10.250 1.00 0.00 H new ATOM 0 HG2 ARG A 59 5.826 -2.945 -8.340 1.00 0.00 H new ATOM 0 HG3 ARG A 59 4.095 -3.182 -8.487 1.00 0.00 H new ATOM 0 HD2 ARG A 59 4.728 -5.127 -9.606 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.896 -4.054 -10.981 1.00 0.00 H new ATOM 0 HE ARG A 59 7.125 -5.263 -9.475 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.471 -2.280 -9.012 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.452 -1.811 -10.405 1.00 0.00 H new ATOM 0 HH21 ARG A 59 7.738 -4.727 -12.201 1.00 0.00 H new ATOM 0 HH22 ARG A 59 8.602 -3.186 -12.197 1.00 0.00 H new ATOM 900 N VAL A 60 2.106 0.409 -9.255 1.00 0.00 N ATOM 901 CA VAL A 60 0.610 0.444 -9.253 1.00 0.00 C ATOM 902 C VAL A 60 0.030 0.180 -10.643 1.00 0.00 C ATOM 903 O VAL A 60 0.513 0.671 -11.643 1.00 0.00 O ATOM 904 CB VAL A 60 0.275 1.863 -8.798 1.00 0.00 C ATOM 905 CG1 VAL A 60 0.697 2.858 -9.880 1.00 0.00 C ATOM 906 CG2 VAL A 60 -1.230 1.982 -8.555 1.00 0.00 C ATOM 0 H VAL A 60 2.552 1.318 -9.379 1.00 0.00 H new ATOM 0 HA VAL A 60 0.188 -0.327 -8.609 1.00 0.00 H new ATOM 0 HB VAL A 60 0.809 2.082 -7.873 1.00 0.00 H new ATOM 0 HG11 VAL A 60 0.458 3.871 -9.556 1.00 0.00 H new ATOM 0 HG12 VAL A 60 1.770 2.775 -10.052 1.00 0.00 H new ATOM 0 HG13 VAL A 60 0.164 2.638 -10.805 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -1.467 2.995 -8.230 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.766 1.762 -9.478 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -1.531 1.274 -7.783 1.00 0.00 H new ATOM 916 N GLN A 61 -1.018 -0.601 -10.694 1.00 0.00 N ATOM 917 CA GLN A 61 -1.670 -0.927 -11.994 1.00 0.00 C ATOM 918 C GLN A 61 -3.070 -1.501 -11.734 1.00 0.00 C ATOM 919 O GLN A 61 -3.429 -1.787 -10.606 1.00 0.00 O ATOM 920 CB GLN A 61 -0.763 -1.979 -12.636 1.00 0.00 C ATOM 921 CG GLN A 61 -0.964 -3.328 -11.938 1.00 0.00 C ATOM 922 CD GLN A 61 0.397 -3.951 -11.621 1.00 0.00 C ATOM 923 OE1 GLN A 61 1.421 -3.456 -12.050 1.00 0.00 O ATOM 924 NE2 GLN A 61 0.453 -5.026 -10.882 1.00 0.00 N ATOM 0 H GLN A 61 -1.454 -1.031 -9.878 1.00 0.00 H new ATOM 0 HA GLN A 61 -1.792 -0.056 -12.637 1.00 0.00 H new ATOM 0 HB2 GLN A 61 -0.991 -2.070 -13.698 1.00 0.00 H new ATOM 0 HB3 GLN A 61 0.280 -1.670 -12.559 1.00 0.00 H new ATOM 0 HG2 GLN A 61 -1.535 -3.192 -11.020 1.00 0.00 H new ATOM 0 HG3 GLN A 61 -1.541 -3.997 -12.577 1.00 0.00 H new ATOM 0 HE21 GLN A 61 -0.406 -5.442 -10.521 1.00 0.00 H new ATOM 0 HE22 GLN A 61 1.355 -5.449 -10.665 1.00 0.00 H new ATOM 933 N LEU A 62 -3.861 -1.673 -12.762 1.00 0.00 N ATOM 934 CA LEU A 62 -5.236 -2.232 -12.567 1.00 0.00 C ATOM 935 C LEU A 62 -6.015 -2.200 -13.886 1.00 0.00 C ATOM 936 O LEU A 62 -6.260 -3.220 -14.498 1.00 0.00 O ATOM 937 CB LEU A 62 -5.900 -1.314 -11.540 1.00 0.00 C ATOM 938 CG LEU A 62 -6.590 -2.154 -10.459 1.00 0.00 C ATOM 939 CD1 LEU A 62 -5.538 -2.852 -9.599 1.00 0.00 C ATOM 940 CD2 LEU A 62 -7.441 -1.246 -9.566 1.00 0.00 C ATOM 0 H LEU A 62 -3.616 -1.451 -13.727 1.00 0.00 H new ATOM 0 HA LEU A 62 -5.211 -3.269 -12.234 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -5.154 -0.662 -11.085 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -6.628 -0.670 -12.032 1.00 0.00 H new ATOM 0 HG LEU A 62 -7.225 -2.899 -10.939 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -6.032 -3.448 -8.832 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -4.928 -3.502 -10.226 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.902 -2.105 -9.124 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.930 -1.846 -8.799 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.803 -0.500 -9.092 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -8.196 -0.745 -10.171 1.00 0.00 H new ATOM 952 N PHE A 63 -6.409 -1.035 -14.325 1.00 0.00 N ATOM 953 CA PHE A 63 -7.178 -0.933 -15.600 1.00 0.00 C ATOM 954 C PHE A 63 -6.253 -1.139 -16.803 1.00 0.00 C ATOM 955 O PHE A 63 -5.047 -1.195 -16.671 1.00 0.00 O ATOM 956 CB PHE A 63 -7.749 0.487 -15.601 1.00 0.00 C ATOM 957 CG PHE A 63 -8.865 0.584 -16.614 1.00 0.00 C ATOM 958 CD1 PHE A 63 -9.993 -0.237 -16.497 1.00 0.00 C ATOM 959 CD2 PHE A 63 -8.772 1.497 -17.672 1.00 0.00 C ATOM 960 CE1 PHE A 63 -11.028 -0.144 -17.436 1.00 0.00 C ATOM 961 CE2 PHE A 63 -9.806 1.589 -18.611 1.00 0.00 C ATOM 962 CZ PHE A 63 -10.934 0.769 -18.493 1.00 0.00 C ATOM 0 H PHE A 63 -6.231 -0.147 -13.855 1.00 0.00 H new ATOM 0 HA PHE A 63 -7.958 -1.691 -15.671 1.00 0.00 H new ATOM 0 HB2 PHE A 63 -8.122 0.740 -14.609 1.00 0.00 H new ATOM 0 HB3 PHE A 63 -6.964 1.205 -15.840 1.00 0.00 H new ATOM 0 HD1 PHE A 63 -10.065 -0.942 -15.682 1.00 0.00 H new ATOM 0 HD2 PHE A 63 -7.902 2.130 -17.763 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -11.899 -0.777 -17.345 1.00 0.00 H new ATOM 0 HE2 PHE A 63 -9.733 2.293 -19.427 1.00 0.00 H new ATOM 0 HZ PHE A 63 -11.732 0.841 -19.217 1.00 0.00 H new ATOM 972 N GLU A 64 -6.814 -1.250 -17.978 1.00 0.00 N ATOM 973 CA GLU A 64 -5.974 -1.450 -19.193 1.00 0.00 C ATOM 974 C GLU A 64 -5.019 -2.630 -18.992 1.00 0.00 C ATOM 975 O GLU A 64 -5.326 -3.754 -19.337 1.00 0.00 O ATOM 976 CB GLU A 64 -5.192 -0.146 -19.354 1.00 0.00 C ATOM 977 CG GLU A 64 -4.164 -0.299 -20.476 1.00 0.00 C ATOM 978 CD GLU A 64 -3.367 0.999 -20.620 1.00 0.00 C ATOM 979 OE1 GLU A 64 -3.114 1.631 -19.609 1.00 0.00 O ATOM 980 OE2 GLU A 64 -3.025 1.339 -21.741 1.00 0.00 O ATOM 0 H GLU A 64 -7.819 -1.211 -18.148 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.573 -1.677 -20.075 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -5.874 0.673 -19.581 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.691 0.107 -18.420 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -3.492 -1.128 -20.257 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -4.666 -0.535 -21.414 1.00 0.00 H new ATOM 987 N ASP A 65 -3.865 -2.383 -18.437 1.00 0.00 N ATOM 988 CA ASP A 65 -2.892 -3.491 -18.215 1.00 0.00 C ATOM 989 C ASP A 65 -2.646 -3.688 -16.716 1.00 0.00 C ATOM 990 O ASP A 65 -3.605 -3.949 -16.007 1.00 0.00 O ATOM 991 CB ASP A 65 -1.611 -3.040 -18.914 1.00 0.00 C ATOM 992 CG ASP A 65 -1.317 -1.583 -18.552 1.00 0.00 C ATOM 993 OD1 ASP A 65 -1.062 -1.322 -17.388 1.00 0.00 O ATOM 994 OD2 ASP A 65 -1.349 -0.752 -19.445 1.00 0.00 O ATOM 995 OXT ASP A 65 -1.504 -3.573 -16.304 1.00 0.00 O ATOM 0 H ASP A 65 -3.553 -1.463 -18.127 1.00 0.00 H new ATOM 0 HA ASP A 65 -3.255 -4.442 -18.604 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -0.778 -3.675 -18.614 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -1.718 -3.143 -19.994 1.00 0.00 H new TER 1000 ASP A 65 HETATM 1001 ZN ZN A 66 -4.779 0.289 1.593 1.00 0.00 ZN HETATM 1002 ZN ZN A 67 6.337 -8.961 0.159 1.00 0.00 ZN