USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 466 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 58 THR OG1 : rot -113:sc= 0.695 USER MOD Set 1.2: A 61 SER OG : rot 180:sc= 0.636 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -2.48! C(o=-2.5!,f=-9.2!) USER MOD Single : A 18 THR OG1 : rot -7:sc= -3.5! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0.37 X(o=0.37,f=-0.062) USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 153:sc= -0.144 (180deg=-0.746) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 67 TYR OH : rot 147:sc= 0.534 USER MOD Single : A 68 HIS : no HD1:sc= -0.062 X(o=-0.062,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.343 36.640 1.193 1.00 0.00 N ATOM 2 CA GLY A 1 -10.571 36.323 -0.244 1.00 0.00 C ATOM 3 C GLY A 1 -9.383 35.524 -0.786 1.00 0.00 C ATOM 4 O GLY A 1 -9.172 34.384 -0.425 1.00 0.00 O ATOM 0 H1 GLY A 1 -11.150 37.183 1.561 1.00 0.00 H new ATOM 0 H2 GLY A 1 -10.245 35.756 1.732 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.474 37.203 1.291 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -11.491 35.750 -0.359 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.695 37.243 -0.815 1.00 0.00 H new ATOM 10 N LYS A 2 -8.605 36.116 -1.650 1.00 0.00 N ATOM 11 CA LYS A 2 -7.431 35.393 -2.215 1.00 0.00 C ATOM 12 C LYS A 2 -6.314 36.398 -2.503 1.00 0.00 C ATOM 13 O LYS A 2 -6.565 37.521 -2.894 1.00 0.00 O ATOM 14 CB LYS A 2 -7.837 34.692 -3.513 1.00 0.00 C ATOM 15 CG LYS A 2 -6.809 33.613 -3.853 1.00 0.00 C ATOM 16 CD LYS A 2 -7.530 32.303 -4.178 1.00 0.00 C ATOM 17 CE LYS A 2 -6.920 31.167 -3.356 1.00 0.00 C ATOM 18 NZ LYS A 2 -7.485 29.865 -3.809 1.00 0.00 N ATOM 0 H LYS A 2 -8.732 37.070 -1.989 1.00 0.00 H new ATOM 0 HA LYS A 2 -7.080 34.649 -1.500 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -8.826 34.246 -3.404 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.902 35.416 -4.325 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.204 33.928 -4.703 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.129 33.467 -3.014 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.593 32.396 -3.956 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -7.444 32.083 -5.242 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.836 31.164 -3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.130 31.317 -2.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.070 29.093 -3.250 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -8.517 29.870 -3.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.263 29.722 -4.815 1.00 0.00 H new ATOM 32 N GLU A 3 -5.082 36.009 -2.313 1.00 0.00 N ATOM 33 CA GLU A 3 -3.961 36.954 -2.576 1.00 0.00 C ATOM 34 C GLU A 3 -2.750 36.192 -3.105 1.00 0.00 C ATOM 35 O GLU A 3 -2.184 36.540 -4.119 1.00 0.00 O ATOM 36 CB GLU A 3 -3.587 37.676 -1.280 1.00 0.00 C ATOM 37 CG GLU A 3 -2.881 38.992 -1.612 1.00 0.00 C ATOM 38 CD GLU A 3 -1.853 39.309 -0.525 1.00 0.00 C ATOM 39 OE1 GLU A 3 -2.162 39.097 0.636 1.00 0.00 O ATOM 40 OE2 GLU A 3 -0.773 39.758 -0.872 1.00 0.00 O ATOM 0 H GLU A 3 -4.805 35.082 -1.989 1.00 0.00 H new ATOM 0 HA GLU A 3 -4.276 37.684 -3.322 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -4.482 37.871 -0.689 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -2.936 37.045 -0.675 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.389 38.918 -2.582 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.610 39.799 -1.685 1.00 0.00 H new ATOM 47 N CYS A 4 -2.343 35.161 -2.430 1.00 0.00 N ATOM 48 CA CYS A 4 -1.160 34.393 -2.910 1.00 0.00 C ATOM 49 C CYS A 4 -1.538 32.929 -3.156 1.00 0.00 C ATOM 50 O CYS A 4 -1.851 32.197 -2.238 1.00 0.00 O ATOM 51 CB CYS A 4 -0.037 34.457 -1.870 1.00 0.00 C ATOM 52 SG CYS A 4 0.283 36.179 -1.411 1.00 0.00 S ATOM 0 H CYS A 4 -2.772 34.815 -1.572 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.818 34.836 -3.845 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.315 33.882 -0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.869 34.005 -2.273 1.00 0.00 H new ATOM 57 N ASP A 5 -1.498 32.490 -4.389 1.00 0.00 N ATOM 58 CA ASP A 5 -1.839 31.072 -4.688 1.00 0.00 C ATOM 59 C ASP A 5 -0.545 30.294 -4.945 1.00 0.00 C ATOM 60 O ASP A 5 -0.498 29.086 -4.822 1.00 0.00 O ATOM 61 CB ASP A 5 -2.728 31.010 -5.932 1.00 0.00 C ATOM 62 CG ASP A 5 -4.125 30.525 -5.540 1.00 0.00 C ATOM 63 OD1 ASP A 5 -4.227 29.419 -5.036 1.00 0.00 O ATOM 64 OD2 ASP A 5 -5.069 31.268 -5.753 1.00 0.00 O ATOM 0 H ASP A 5 -1.244 33.055 -5.199 1.00 0.00 H new ATOM 0 HA ASP A 5 -2.372 30.635 -3.844 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.791 31.994 -6.396 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.292 30.337 -6.670 1.00 0.00 H new ATOM 69 N CYS A 6 0.505 30.986 -5.295 1.00 0.00 N ATOM 70 CA CYS A 6 1.805 30.303 -5.557 1.00 0.00 C ATOM 71 C CYS A 6 2.830 30.770 -4.515 1.00 0.00 C ATOM 72 O CYS A 6 2.508 31.521 -3.615 1.00 0.00 O ATOM 73 CB CYS A 6 2.282 30.654 -6.976 1.00 0.00 C ATOM 74 SG CYS A 6 2.992 32.321 -7.004 1.00 0.00 S ATOM 0 H CYS A 6 0.519 31.999 -5.411 1.00 0.00 H new ATOM 0 HA CYS A 6 1.689 29.222 -5.483 1.00 0.00 H new ATOM 0 HB2 CYS A 6 3.025 29.929 -7.307 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.446 30.595 -7.673 1.00 0.00 H new ATOM 79 N SER A 7 4.058 30.339 -4.619 1.00 0.00 N ATOM 80 CA SER A 7 5.079 30.774 -3.624 1.00 0.00 C ATOM 81 C SER A 7 6.428 30.977 -4.316 1.00 0.00 C ATOM 82 O SER A 7 7.471 30.717 -3.749 1.00 0.00 O ATOM 83 CB SER A 7 5.220 29.707 -2.539 1.00 0.00 C ATOM 84 OG SER A 7 5.633 30.324 -1.327 1.00 0.00 O ATOM 0 H SER A 7 4.397 29.708 -5.345 1.00 0.00 H new ATOM 0 HA SER A 7 4.762 31.715 -3.174 1.00 0.00 H new ATOM 0 HB2 SER A 7 4.271 29.192 -2.393 1.00 0.00 H new ATOM 0 HB3 SER A 7 5.947 28.955 -2.844 1.00 0.00 H new ATOM 0 HG SER A 7 5.723 29.643 -0.628 1.00 0.00 H new ATOM 90 N SER A 8 6.421 31.441 -5.536 1.00 0.00 N ATOM 91 CA SER A 8 7.708 31.662 -6.253 1.00 0.00 C ATOM 92 C SER A 8 7.663 33.016 -6.976 1.00 0.00 C ATOM 93 O SER A 8 6.692 33.325 -7.639 1.00 0.00 O ATOM 94 CB SER A 8 7.920 30.546 -7.277 1.00 0.00 C ATOM 95 OG SER A 8 6.856 29.609 -7.177 1.00 0.00 O ATOM 0 H SER A 8 5.582 31.676 -6.066 1.00 0.00 H new ATOM 0 HA SER A 8 8.529 31.658 -5.536 1.00 0.00 H new ATOM 0 HB2 SER A 8 7.960 30.963 -8.283 1.00 0.00 H new ATOM 0 HB3 SER A 8 8.874 30.050 -7.100 1.00 0.00 H new ATOM 0 HG SER A 8 6.988 28.893 -7.833 1.00 0.00 H new ATOM 101 N PRO A 9 8.714 33.785 -6.828 1.00 0.00 N ATOM 102 CA PRO A 9 8.821 35.114 -7.460 1.00 0.00 C ATOM 103 C PRO A 9 9.219 34.985 -8.935 1.00 0.00 C ATOM 104 O PRO A 9 9.574 35.955 -9.576 1.00 0.00 O ATOM 105 CB PRO A 9 9.930 35.802 -6.660 1.00 0.00 C ATOM 106 CG PRO A 9 10.772 34.674 -6.018 1.00 0.00 C ATOM 107 CD PRO A 9 9.890 33.411 -6.016 1.00 0.00 C ATOM 0 HA PRO A 9 7.881 35.666 -7.449 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.546 36.425 -7.308 1.00 0.00 H new ATOM 0 HB3 PRO A 9 9.509 36.455 -5.896 1.00 0.00 H new ATOM 0 HG2 PRO A 9 11.688 34.505 -6.583 1.00 0.00 H new ATOM 0 HG3 PRO A 9 11.068 34.941 -5.004 1.00 0.00 H new ATOM 0 HD2 PRO A 9 10.415 32.558 -6.446 1.00 0.00 H new ATOM 0 HD3 PRO A 9 9.601 33.129 -5.003 1.00 0.00 H new ATOM 115 N GLU A 10 9.166 33.800 -9.481 1.00 0.00 N ATOM 116 CA GLU A 10 9.545 33.624 -10.911 1.00 0.00 C ATOM 117 C GLU A 10 8.448 32.841 -11.633 1.00 0.00 C ATOM 118 O GLU A 10 8.693 32.174 -12.618 1.00 0.00 O ATOM 119 CB GLU A 10 10.865 32.856 -11.001 1.00 0.00 C ATOM 120 CG GLU A 10 11.599 33.252 -12.284 1.00 0.00 C ATOM 121 CD GLU A 10 13.089 33.426 -11.987 1.00 0.00 C ATOM 122 OE1 GLU A 10 13.428 34.367 -11.288 1.00 0.00 O ATOM 123 OE2 GLU A 10 13.867 32.614 -12.461 1.00 0.00 O ATOM 0 H GLU A 10 8.877 32.949 -8.999 1.00 0.00 H new ATOM 0 HA GLU A 10 9.664 34.601 -11.379 1.00 0.00 H new ATOM 0 HB2 GLU A 10 11.485 33.075 -10.132 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.675 31.783 -10.995 1.00 0.00 H new ATOM 0 HG2 GLU A 10 11.457 32.487 -13.048 1.00 0.00 H new ATOM 0 HG3 GLU A 10 11.186 34.179 -12.680 1.00 0.00 H new ATOM 130 N ASN A 11 7.238 32.918 -11.152 1.00 0.00 N ATOM 131 CA ASN A 11 6.127 32.179 -11.813 1.00 0.00 C ATOM 132 C ASN A 11 5.281 33.169 -12.625 1.00 0.00 C ATOM 133 O ASN A 11 4.951 34.234 -12.143 1.00 0.00 O ATOM 134 CB ASN A 11 5.254 31.513 -10.747 1.00 0.00 C ATOM 135 CG ASN A 11 5.071 30.032 -11.088 1.00 0.00 C ATOM 136 OD1 ASN A 11 5.406 29.601 -12.173 1.00 0.00 O ATOM 137 ND2 ASN A 11 4.547 29.230 -10.201 1.00 0.00 N ATOM 0 H ASN A 11 6.971 33.460 -10.330 1.00 0.00 H new ATOM 0 HA ASN A 11 6.534 31.414 -12.475 1.00 0.00 H new ATOM 0 HB2 ASN A 11 5.717 31.616 -9.766 1.00 0.00 H new ATOM 0 HB3 ASN A 11 4.284 32.008 -10.695 1.00 0.00 H new ATOM 0 HD21 ASN A 11 4.419 28.242 -10.419 1.00 0.00 H new ATOM 0 HD22 ASN A 11 4.266 29.592 -9.290 1.00 0.00 H new ATOM 144 N PRO A 12 4.961 32.794 -13.840 1.00 0.00 N ATOM 145 CA PRO A 12 4.162 33.640 -14.744 1.00 0.00 C ATOM 146 C PRO A 12 2.677 33.577 -14.380 1.00 0.00 C ATOM 147 O PRO A 12 2.001 34.585 -14.318 1.00 0.00 O ATOM 148 CB PRO A 12 4.412 33.026 -16.124 1.00 0.00 C ATOM 149 CG PRO A 12 4.859 31.565 -15.877 1.00 0.00 C ATOM 150 CD PRO A 12 5.364 31.498 -14.424 1.00 0.00 C ATOM 0 HA PRO A 12 4.437 34.694 -14.692 1.00 0.00 H new ATOM 0 HB2 PRO A 12 3.509 33.058 -16.733 1.00 0.00 H new ATOM 0 HB3 PRO A 12 5.180 33.581 -16.663 1.00 0.00 H new ATOM 0 HG2 PRO A 12 4.029 30.875 -16.031 1.00 0.00 H new ATOM 0 HG3 PRO A 12 5.646 31.278 -16.574 1.00 0.00 H new ATOM 0 HD2 PRO A 12 4.917 30.662 -13.885 1.00 0.00 H new ATOM 0 HD3 PRO A 12 6.445 31.362 -14.384 1.00 0.00 H new ATOM 158 N CYS A 13 2.162 32.404 -14.143 1.00 0.00 N ATOM 159 CA CYS A 13 0.721 32.284 -13.787 1.00 0.00 C ATOM 160 C CYS A 13 0.391 33.263 -12.662 1.00 0.00 C ATOM 161 O CYS A 13 -0.365 34.199 -12.840 1.00 0.00 O ATOM 162 CB CYS A 13 0.433 30.858 -13.314 1.00 0.00 C ATOM 163 SG CYS A 13 0.816 29.687 -14.639 1.00 0.00 S ATOM 0 H CYS A 13 2.676 31.524 -14.180 1.00 0.00 H new ATOM 0 HA CYS A 13 0.111 32.512 -14.661 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.029 30.630 -12.431 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.614 30.765 -13.025 1.00 0.00 H new ATOM 168 N CYS A 14 0.949 33.049 -11.503 1.00 0.00 N ATOM 169 CA CYS A 14 0.664 33.955 -10.357 1.00 0.00 C ATOM 170 C CYS A 14 1.530 35.211 -10.445 1.00 0.00 C ATOM 171 O CYS A 14 2.734 35.142 -10.591 1.00 0.00 O ATOM 172 CB CYS A 14 0.962 33.226 -9.046 1.00 0.00 C ATOM 173 SG CYS A 14 2.742 32.934 -8.911 1.00 0.00 S ATOM 0 H CYS A 14 1.592 32.283 -11.300 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.386 34.245 -10.390 1.00 0.00 H new ATOM 0 HB2 CYS A 14 0.615 33.819 -8.200 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.424 32.279 -9.013 1.00 0.00 H new ATOM 178 N ASP A 15 0.920 36.357 -10.347 1.00 0.00 N ATOM 179 CA ASP A 15 1.690 37.628 -10.409 1.00 0.00 C ATOM 180 C ASP A 15 2.500 37.780 -9.123 1.00 0.00 C ATOM 181 O ASP A 15 2.055 37.409 -8.054 1.00 0.00 O ATOM 182 CB ASP A 15 0.717 38.801 -10.539 1.00 0.00 C ATOM 183 CG ASP A 15 0.596 39.208 -12.008 1.00 0.00 C ATOM 184 OD1 ASP A 15 0.983 38.419 -12.855 1.00 0.00 O ATOM 185 OD2 ASP A 15 0.118 40.302 -12.263 1.00 0.00 O ATOM 0 H ASP A 15 -0.087 36.468 -10.226 1.00 0.00 H new ATOM 0 HA ASP A 15 2.361 37.615 -11.268 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.261 38.520 -10.147 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.068 39.645 -9.945 1.00 0.00 H new ATOM 190 N ALA A 16 3.684 38.320 -9.213 1.00 0.00 N ATOM 191 CA ALA A 16 4.519 38.492 -7.992 1.00 0.00 C ATOM 192 C ALA A 16 3.973 39.653 -7.157 1.00 0.00 C ATOM 193 O ALA A 16 3.812 39.544 -5.958 1.00 0.00 O ATOM 194 CB ALA A 16 5.964 38.789 -8.398 1.00 0.00 C ATOM 0 H ALA A 16 4.109 38.650 -10.080 1.00 0.00 H new ATOM 0 HA ALA A 16 4.489 37.576 -7.401 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.575 38.915 -7.504 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.353 37.960 -8.990 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.995 39.704 -8.990 1.00 0.00 H new ATOM 200 N ALA A 17 3.688 40.765 -7.779 1.00 0.00 N ATOM 201 CA ALA A 17 3.154 41.928 -7.017 1.00 0.00 C ATOM 202 C ALA A 17 1.915 41.496 -6.230 1.00 0.00 C ATOM 203 O ALA A 17 1.670 41.962 -5.134 1.00 0.00 O ATOM 204 CB ALA A 17 2.775 43.046 -7.990 1.00 0.00 C ATOM 0 H ALA A 17 3.802 40.917 -8.781 1.00 0.00 H new ATOM 0 HA ALA A 17 3.916 42.290 -6.327 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.384 43.897 -7.432 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.657 43.354 -8.551 1.00 0.00 H new ATOM 0 HB3 ALA A 17 2.013 42.684 -8.681 1.00 0.00 H new ATOM 210 N THR A 18 1.133 40.607 -6.777 1.00 0.00 N ATOM 211 CA THR A 18 -0.088 40.148 -6.057 1.00 0.00 C ATOM 212 C THR A 18 0.034 38.651 -5.748 1.00 0.00 C ATOM 213 O THR A 18 -0.928 38.007 -5.386 1.00 0.00 O ATOM 214 CB THR A 18 -1.320 40.397 -6.932 1.00 0.00 C ATOM 215 OG1 THR A 18 -2.460 39.811 -6.322 1.00 0.00 O ATOM 216 CG2 THR A 18 -1.099 39.780 -8.314 1.00 0.00 C ATOM 0 H THR A 18 1.286 40.179 -7.690 1.00 0.00 H new ATOM 0 HA THR A 18 -0.192 40.701 -5.124 1.00 0.00 H new ATOM 0 HB THR A 18 -1.480 41.470 -7.039 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.181 39.286 -5.543 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.976 39.958 -8.936 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.225 40.235 -8.780 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.938 38.707 -8.212 1.00 0.00 H new ATOM 224 N CYS A 19 1.215 38.106 -5.895 1.00 0.00 N ATOM 225 CA CYS A 19 1.451 36.651 -5.612 1.00 0.00 C ATOM 226 C CYS A 19 0.272 35.781 -6.073 1.00 0.00 C ATOM 227 O CYS A 19 0.103 34.678 -5.598 1.00 0.00 O ATOM 228 CB CYS A 19 1.669 36.437 -4.103 1.00 0.00 C ATOM 229 SG CYS A 19 0.312 37.182 -3.165 1.00 0.00 S ATOM 0 H CYS A 19 2.043 38.615 -6.205 1.00 0.00 H new ATOM 0 HA CYS A 19 2.339 36.352 -6.169 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.730 35.371 -3.884 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.617 36.880 -3.799 1.00 0.00 H new ATOM 234 N LYS A 20 -0.539 36.232 -6.990 1.00 0.00 N ATOM 235 CA LYS A 20 -1.680 35.368 -7.420 1.00 0.00 C ATOM 236 C LYS A 20 -1.865 35.426 -8.934 1.00 0.00 C ATOM 237 O LYS A 20 -1.381 36.316 -9.601 1.00 0.00 O ATOM 238 CB LYS A 20 -2.971 35.823 -6.733 1.00 0.00 C ATOM 239 CG LYS A 20 -3.043 37.351 -6.709 1.00 0.00 C ATOM 240 CD LYS A 20 -4.198 37.820 -7.596 1.00 0.00 C ATOM 241 CE LYS A 20 -5.514 37.256 -7.059 1.00 0.00 C ATOM 242 NZ LYS A 20 -6.629 38.180 -7.406 1.00 0.00 N ATOM 0 H LYS A 20 -0.467 37.138 -7.452 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.454 34.341 -7.133 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.835 35.419 -7.261 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.008 35.433 -5.716 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.188 37.703 -5.688 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.103 37.776 -7.062 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.237 38.909 -7.615 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -4.040 37.489 -8.622 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.699 36.270 -7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.454 37.131 -5.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -7.524 37.797 -7.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.452 39.112 -6.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.690 38.277 -8.440 1.00 0.00 H new ATOM 256 N LEU A 21 -2.571 34.472 -9.474 1.00 0.00 N ATOM 257 CA LEU A 21 -2.800 34.447 -10.945 1.00 0.00 C ATOM 258 C LEU A 21 -3.475 35.748 -11.377 1.00 0.00 C ATOM 259 O LEU A 21 -4.547 36.090 -10.917 1.00 0.00 O ATOM 260 CB LEU A 21 -3.672 33.242 -11.306 1.00 0.00 C ATOM 261 CG LEU A 21 -3.277 32.048 -10.433 1.00 0.00 C ATOM 262 CD1 LEU A 21 -4.428 31.700 -9.486 1.00 0.00 C ATOM 263 CD2 LEU A 21 -2.969 30.842 -11.317 1.00 0.00 C ATOM 0 H LEU A 21 -3.001 33.705 -8.957 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.847 34.357 -11.467 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -4.724 33.483 -11.157 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -3.548 32.993 -12.360 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.392 32.308 -9.852 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -4.144 30.850 -8.866 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -4.647 32.557 -8.849 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -5.314 31.445 -10.068 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -2.688 29.995 -10.692 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -3.852 30.585 -11.902 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -2.146 31.085 -11.990 1.00 0.00 H new ATOM 275 N ARG A 22 -2.840 36.483 -12.250 1.00 0.00 N ATOM 276 CA ARG A 22 -3.422 37.778 -12.709 1.00 0.00 C ATOM 277 C ARG A 22 -4.511 37.539 -13.761 1.00 0.00 C ATOM 278 O ARG A 22 -5.598 38.071 -13.651 1.00 0.00 O ATOM 279 CB ARG A 22 -2.316 38.646 -13.316 1.00 0.00 C ATOM 280 CG ARG A 22 -2.493 40.094 -12.856 1.00 0.00 C ATOM 281 CD ARG A 22 -3.889 40.587 -13.240 1.00 0.00 C ATOM 282 NE ARG A 22 -3.795 41.971 -13.784 1.00 0.00 N ATOM 283 CZ ARG A 22 -3.681 42.984 -12.969 1.00 0.00 C ATOM 284 NH1 ARG A 22 -4.481 43.093 -11.945 1.00 0.00 N ATOM 285 NH2 ARG A 22 -2.766 43.890 -13.182 1.00 0.00 N ATOM 0 H ARG A 22 -1.941 36.242 -12.666 1.00 0.00 H new ATOM 0 HA ARG A 22 -3.867 38.284 -11.852 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.338 38.273 -13.011 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.353 38.592 -14.404 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.356 40.163 -11.777 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.734 40.727 -13.315 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.330 39.922 -13.983 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -4.544 40.571 -12.369 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.820 42.126 -14.792 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -5.197 42.386 -11.780 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -4.390 43.885 -11.309 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.142 43.806 -13.984 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.675 44.682 -12.546 1.00 0.00 H new ATOM 299 N PRO A 23 -4.187 36.759 -14.761 1.00 0.00 N ATOM 300 CA PRO A 23 -5.123 36.452 -15.858 1.00 0.00 C ATOM 301 C PRO A 23 -6.151 35.406 -15.420 1.00 0.00 C ATOM 302 O PRO A 23 -6.091 34.877 -14.328 1.00 0.00 O ATOM 303 CB PRO A 23 -4.216 35.907 -16.963 1.00 0.00 C ATOM 304 CG PRO A 23 -2.928 35.408 -16.267 1.00 0.00 C ATOM 305 CD PRO A 23 -2.867 36.108 -14.895 1.00 0.00 C ATOM 0 HA PRO A 23 -5.702 37.318 -16.179 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -4.705 35.095 -17.502 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.987 36.682 -17.694 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.947 34.325 -16.148 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -2.048 35.648 -16.863 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.692 35.393 -14.091 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.058 36.837 -14.855 1.00 0.00 H new ATOM 313 N GLY A 24 -7.099 35.110 -16.268 1.00 0.00 N ATOM 314 CA GLY A 24 -8.138 34.104 -15.909 1.00 0.00 C ATOM 315 C GLY A 24 -7.500 32.718 -15.821 1.00 0.00 C ATOM 316 O GLY A 24 -7.755 31.854 -16.637 1.00 0.00 O ATOM 0 H GLY A 24 -7.198 35.523 -17.195 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -8.598 34.365 -14.956 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -8.932 34.103 -16.656 1.00 0.00 H new ATOM 320 N ALA A 25 -6.674 32.495 -14.837 1.00 0.00 N ATOM 321 CA ALA A 25 -6.026 31.163 -14.698 1.00 0.00 C ATOM 322 C ALA A 25 -6.685 30.396 -13.552 1.00 0.00 C ATOM 323 O ALA A 25 -7.595 30.881 -12.909 1.00 0.00 O ATOM 324 CB ALA A 25 -4.538 31.348 -14.399 1.00 0.00 C ATOM 0 H ALA A 25 -6.420 33.178 -14.123 1.00 0.00 H new ATOM 0 HA ALA A 25 -6.142 30.603 -15.626 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -4.063 30.372 -14.297 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.068 31.897 -15.215 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -4.420 31.907 -13.471 1.00 0.00 H new ATOM 330 N GLN A 26 -6.233 29.202 -13.290 1.00 0.00 N ATOM 331 CA GLN A 26 -6.831 28.404 -12.184 1.00 0.00 C ATOM 332 C GLN A 26 -5.898 28.445 -10.972 1.00 0.00 C ATOM 333 O GLN A 26 -6.249 28.944 -9.920 1.00 0.00 O ATOM 334 CB GLN A 26 -7.008 26.956 -12.642 1.00 0.00 C ATOM 335 CG GLN A 26 -7.684 26.933 -14.015 1.00 0.00 C ATOM 336 CD GLN A 26 -9.057 27.602 -13.920 1.00 0.00 C ATOM 337 OE1 GLN A 26 -9.407 28.414 -14.753 1.00 0.00 O ATOM 338 NE2 GLN A 26 -9.854 27.294 -12.934 1.00 0.00 N ATOM 0 H GLN A 26 -5.474 28.744 -13.795 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.801 28.820 -11.913 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -6.039 26.459 -12.694 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -7.610 26.406 -11.919 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -7.064 27.453 -14.746 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.792 25.905 -14.362 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.560 26.612 -12.235 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -10.771 27.735 -12.863 1.00 0.00 H new ATOM 347 N CYS A 27 -4.711 27.926 -11.114 1.00 0.00 N ATOM 348 CA CYS A 27 -3.749 27.933 -9.975 1.00 0.00 C ATOM 349 C CYS A 27 -2.326 28.094 -10.517 1.00 0.00 C ATOM 350 O CYS A 27 -2.045 27.775 -11.656 1.00 0.00 O ATOM 351 CB CYS A 27 -3.856 26.620 -9.191 1.00 0.00 C ATOM 352 SG CYS A 27 -4.291 25.264 -10.309 1.00 0.00 S ATOM 0 H CYS A 27 -4.364 27.496 -11.971 1.00 0.00 H new ATOM 0 HA CYS A 27 -3.984 28.763 -9.309 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.909 26.404 -8.696 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -4.610 26.714 -8.410 1.00 0.00 H new ATOM 357 N GLY A 28 -1.426 28.587 -9.711 1.00 0.00 N ATOM 358 CA GLY A 28 -0.024 28.770 -10.181 1.00 0.00 C ATOM 359 C GLY A 28 0.787 27.520 -9.858 1.00 0.00 C ATOM 360 O GLY A 28 1.751 27.203 -10.526 1.00 0.00 O ATOM 0 H GLY A 28 -1.601 28.871 -8.747 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.011 28.958 -11.255 1.00 0.00 H new ATOM 0 HA3 GLY A 28 0.422 29.640 -9.699 1.00 0.00 H new ATOM 364 N GLU A 29 0.409 26.809 -8.836 1.00 0.00 N ATOM 365 CA GLU A 29 1.166 25.584 -8.471 1.00 0.00 C ATOM 366 C GLU A 29 0.197 24.500 -7.995 1.00 0.00 C ATOM 367 O GLU A 29 -0.977 24.746 -7.802 1.00 0.00 O ATOM 368 CB GLU A 29 2.157 25.918 -7.358 1.00 0.00 C ATOM 369 CG GLU A 29 2.604 27.378 -7.479 1.00 0.00 C ATOM 370 CD GLU A 29 3.676 27.672 -6.429 1.00 0.00 C ATOM 371 OE1 GLU A 29 3.311 27.929 -5.294 1.00 0.00 O ATOM 372 OE2 GLU A 29 4.845 27.635 -6.778 1.00 0.00 O ATOM 0 H GLU A 29 -0.390 27.023 -8.239 1.00 0.00 H new ATOM 0 HA GLU A 29 1.708 25.217 -9.342 1.00 0.00 H new ATOM 0 HB2 GLU A 29 1.695 25.749 -6.385 1.00 0.00 H new ATOM 0 HB3 GLU A 29 3.022 25.257 -7.419 1.00 0.00 H new ATOM 0 HG2 GLU A 29 2.997 27.568 -8.478 1.00 0.00 H new ATOM 0 HG3 GLU A 29 1.752 28.043 -7.340 1.00 0.00 H new ATOM 379 N GLY A 30 0.680 23.303 -7.801 1.00 0.00 N ATOM 380 CA GLY A 30 -0.213 22.203 -7.337 1.00 0.00 C ATOM 381 C GLY A 30 0.179 20.899 -8.037 1.00 0.00 C ATOM 382 O GLY A 30 0.663 20.904 -9.152 1.00 0.00 O ATOM 0 H GLY A 30 1.655 23.039 -7.944 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -0.133 22.086 -6.256 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -1.253 22.447 -7.555 1.00 0.00 H new ATOM 386 N LEU A 31 -0.026 19.783 -7.393 1.00 0.00 N ATOM 387 CA LEU A 31 0.337 18.481 -8.023 1.00 0.00 C ATOM 388 C LEU A 31 -0.500 18.272 -9.286 1.00 0.00 C ATOM 389 O LEU A 31 -0.233 17.391 -10.079 1.00 0.00 O ATOM 390 CB LEU A 31 0.060 17.340 -7.042 1.00 0.00 C ATOM 391 CG LEU A 31 1.128 17.332 -5.947 1.00 0.00 C ATOM 392 CD1 LEU A 31 0.472 17.599 -4.591 1.00 0.00 C ATOM 393 CD2 LEU A 31 1.815 15.965 -5.919 1.00 0.00 C ATOM 0 H LEU A 31 -0.429 19.716 -6.458 1.00 0.00 H new ATOM 0 HA LEU A 31 1.396 18.491 -8.282 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.928 17.460 -6.599 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.059 16.386 -7.569 1.00 0.00 H new ATOM 0 HG LEU A 31 1.865 18.108 -6.152 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.233 17.593 -3.811 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -0.020 18.571 -4.610 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.265 16.823 -4.384 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.577 15.957 -5.139 1.00 0.00 H new ATOM 0 HD22 LEU A 31 1.076 15.191 -5.713 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.282 15.773 -6.885 1.00 0.00 H new ATOM 405 N CYS A 32 -1.515 19.070 -9.478 1.00 0.00 N ATOM 406 CA CYS A 32 -2.369 18.906 -10.688 1.00 0.00 C ATOM 407 C CYS A 32 -2.657 20.275 -11.306 1.00 0.00 C ATOM 408 O CYS A 32 -3.761 20.554 -11.730 1.00 0.00 O ATOM 409 CB CYS A 32 -3.684 18.236 -10.289 1.00 0.00 C ATOM 410 SG CYS A 32 -3.349 16.926 -9.085 1.00 0.00 S ATOM 0 H CYS A 32 -1.789 19.826 -8.851 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.850 18.286 -11.419 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.365 18.972 -9.862 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -4.175 17.820 -11.169 1.00 0.00 H new ATOM 415 N CYS A 33 -1.673 21.131 -11.368 1.00 0.00 N ATOM 416 CA CYS A 33 -1.898 22.477 -11.967 1.00 0.00 C ATOM 417 C CYS A 33 -0.799 22.776 -12.989 1.00 0.00 C ATOM 418 O CYS A 33 0.370 22.832 -12.662 1.00 0.00 O ATOM 419 CB CYS A 33 -1.874 23.542 -10.867 1.00 0.00 C ATOM 420 SG CYS A 33 -2.661 25.050 -11.480 1.00 0.00 S ATOM 0 H CYS A 33 -0.726 20.957 -11.031 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.868 22.490 -12.463 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.396 23.179 -9.982 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.847 23.750 -10.568 1.00 0.00 H new ATOM 425 N GLU A 34 -1.166 22.968 -14.226 1.00 0.00 N ATOM 426 CA GLU A 34 -0.147 23.264 -15.271 1.00 0.00 C ATOM 427 C GLU A 34 -0.674 24.364 -16.197 1.00 0.00 C ATOM 428 O GLU A 34 -1.848 24.422 -16.501 1.00 0.00 O ATOM 429 CB GLU A 34 0.131 21.996 -16.084 1.00 0.00 C ATOM 430 CG GLU A 34 0.887 22.357 -17.365 1.00 0.00 C ATOM 431 CD GLU A 34 1.866 21.235 -17.713 1.00 0.00 C ATOM 432 OE1 GLU A 34 2.756 20.985 -16.919 1.00 0.00 O ATOM 433 OE2 GLU A 34 1.707 20.645 -18.770 1.00 0.00 O ATOM 0 H GLU A 34 -2.130 22.933 -14.558 1.00 0.00 H new ATOM 0 HA GLU A 34 0.776 23.600 -14.798 1.00 0.00 H new ATOM 0 HB2 GLU A 34 0.717 21.294 -15.491 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -0.807 21.499 -16.332 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.184 22.508 -18.184 1.00 0.00 H new ATOM 0 HG3 GLU A 34 1.425 23.295 -17.230 1.00 0.00 H new ATOM 440 N GLN A 35 0.187 25.236 -16.647 1.00 0.00 N ATOM 441 CA GLN A 35 -0.267 26.329 -17.553 1.00 0.00 C ATOM 442 C GLN A 35 -1.279 27.209 -16.818 1.00 0.00 C ATOM 443 O GLN A 35 -2.243 27.675 -17.393 1.00 0.00 O ATOM 444 CB GLN A 35 -0.930 25.724 -18.791 1.00 0.00 C ATOM 445 CG GLN A 35 -0.372 26.392 -20.050 1.00 0.00 C ATOM 446 CD GLN A 35 0.173 25.321 -20.997 1.00 0.00 C ATOM 447 OE1 GLN A 35 -0.576 24.522 -21.524 1.00 0.00 O ATOM 448 NE2 GLN A 35 1.455 25.270 -21.235 1.00 0.00 N ATOM 0 H GLN A 35 1.183 25.239 -16.427 1.00 0.00 H new ATOM 0 HA GLN A 35 0.591 26.930 -17.856 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -0.747 24.650 -18.826 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -2.010 25.862 -18.742 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -1.154 26.968 -20.546 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.419 27.093 -19.783 1.00 0.00 H new ATOM 0 HE21 GLN A 35 2.083 25.941 -20.792 1.00 0.00 H new ATOM 0 HE22 GLN A 35 1.829 24.559 -21.864 1.00 0.00 H new ATOM 457 N CYS A 36 -1.072 27.436 -15.551 1.00 0.00 N ATOM 458 CA CYS A 36 -2.029 28.283 -14.785 1.00 0.00 C ATOM 459 C CYS A 36 -3.411 27.625 -14.818 1.00 0.00 C ATOM 460 O CYS A 36 -4.418 28.264 -14.588 1.00 0.00 O ATOM 461 CB CYS A 36 -2.113 29.677 -15.418 1.00 0.00 C ATOM 462 SG CYS A 36 -0.500 30.144 -16.100 1.00 0.00 S ATOM 0 H CYS A 36 -0.284 27.073 -15.014 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.687 28.380 -13.755 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.866 29.683 -16.206 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.427 30.407 -14.671 1.00 0.00 H new ATOM 467 N LYS A 37 -3.465 26.352 -15.107 1.00 0.00 N ATOM 468 CA LYS A 37 -4.779 25.650 -15.161 1.00 0.00 C ATOM 469 C LYS A 37 -4.633 24.247 -14.565 1.00 0.00 C ATOM 470 O LYS A 37 -3.540 23.739 -14.415 1.00 0.00 O ATOM 471 CB LYS A 37 -5.237 25.535 -16.617 1.00 0.00 C ATOM 472 CG LYS A 37 -5.363 26.932 -17.225 1.00 0.00 C ATOM 473 CD LYS A 37 -6.816 27.177 -17.637 1.00 0.00 C ATOM 474 CE LYS A 37 -6.900 28.458 -18.468 1.00 0.00 C ATOM 475 NZ LYS A 37 -6.161 28.267 -19.748 1.00 0.00 N ATOM 0 H LYS A 37 -2.654 25.767 -15.308 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.515 26.215 -14.590 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.523 24.942 -17.188 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.195 25.017 -16.668 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -5.046 27.685 -16.503 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -4.707 27.024 -18.091 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.189 26.331 -18.214 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.447 27.262 -16.752 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -7.942 28.706 -18.670 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.476 29.294 -17.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -6.565 28.888 -20.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.158 28.503 -19.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -6.244 27.276 -20.052 1.00 0.00 H new ATOM 489 N PHE A 38 -5.726 23.617 -14.229 1.00 0.00 N ATOM 490 CA PHE A 38 -5.646 22.247 -13.645 1.00 0.00 C ATOM 491 C PHE A 38 -5.201 21.260 -14.725 1.00 0.00 C ATOM 492 O PHE A 38 -5.299 21.532 -15.905 1.00 0.00 O ATOM 493 CB PHE A 38 -7.021 21.832 -13.116 1.00 0.00 C ATOM 494 CG PHE A 38 -7.532 22.878 -12.156 1.00 0.00 C ATOM 495 CD1 PHE A 38 -6.757 23.257 -11.053 1.00 0.00 C ATOM 496 CD2 PHE A 38 -8.784 23.469 -12.366 1.00 0.00 C ATOM 497 CE1 PHE A 38 -7.232 24.226 -10.163 1.00 0.00 C ATOM 498 CE2 PHE A 38 -9.260 24.438 -11.475 1.00 0.00 C ATOM 499 CZ PHE A 38 -8.484 24.817 -10.374 1.00 0.00 C ATOM 0 H PHE A 38 -6.669 23.991 -14.333 1.00 0.00 H new ATOM 0 HA PHE A 38 -4.926 22.245 -12.826 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -7.719 21.712 -13.944 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.953 20.867 -12.615 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -5.792 22.801 -10.889 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -9.383 23.177 -13.216 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.633 24.518 -9.313 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -10.226 24.893 -11.637 1.00 0.00 H new ATOM 0 HZ PHE A 38 -8.851 25.565 -9.687 1.00 0.00 H new ATOM 509 N SER A 39 -4.715 20.115 -14.332 1.00 0.00 N ATOM 510 CA SER A 39 -4.267 19.114 -15.340 1.00 0.00 C ATOM 511 C SER A 39 -5.489 18.468 -15.997 1.00 0.00 C ATOM 512 O SER A 39 -6.050 18.995 -16.938 1.00 0.00 O ATOM 513 CB SER A 39 -3.419 18.042 -14.654 1.00 0.00 C ATOM 514 OG SER A 39 -2.119 18.558 -14.405 1.00 0.00 O ATOM 0 H SER A 39 -4.609 19.830 -13.358 1.00 0.00 H new ATOM 0 HA SER A 39 -3.669 19.609 -16.105 1.00 0.00 H new ATOM 0 HB2 SER A 39 -3.887 17.736 -13.718 1.00 0.00 H new ATOM 0 HB3 SER A 39 -3.356 17.154 -15.283 1.00 0.00 H new ATOM 0 HG SER A 39 -1.574 17.873 -13.964 1.00 0.00 H new ATOM 520 N ARG A 40 -5.905 17.333 -15.513 1.00 0.00 N ATOM 521 CA ARG A 40 -7.089 16.655 -16.112 1.00 0.00 C ATOM 522 C ARG A 40 -7.934 16.026 -15.002 1.00 0.00 C ATOM 523 O ARG A 40 -7.455 15.764 -13.917 1.00 0.00 O ATOM 524 CB ARG A 40 -6.617 15.562 -17.071 1.00 0.00 C ATOM 525 CG ARG A 40 -6.222 16.190 -18.409 1.00 0.00 C ATOM 526 CD ARG A 40 -6.261 15.123 -19.503 1.00 0.00 C ATOM 527 NE ARG A 40 -6.233 15.780 -20.840 1.00 0.00 N ATOM 528 CZ ARG A 40 -7.312 16.340 -21.314 1.00 0.00 C ATOM 529 NH1 ARG A 40 -8.372 15.617 -21.555 1.00 0.00 N ATOM 530 NH2 ARG A 40 -7.331 17.624 -21.547 1.00 0.00 N ATOM 0 H ARG A 40 -5.476 16.844 -14.727 1.00 0.00 H new ATOM 0 HA ARG A 40 -7.689 17.385 -16.656 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -5.768 15.030 -16.643 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -7.409 14.829 -17.222 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -6.903 17.005 -18.656 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -5.223 16.620 -18.340 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -5.410 14.449 -19.399 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -7.161 14.517 -19.403 1.00 0.00 H new ATOM 0 HE ARG A 40 -5.371 15.792 -21.385 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -8.357 14.614 -21.373 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -9.215 16.056 -21.926 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -6.503 18.189 -21.359 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -8.174 18.063 -21.918 1.00 0.00 H new ATOM 544 N ALA A 41 -9.187 15.773 -15.267 1.00 0.00 N ATOM 545 CA ALA A 41 -10.055 15.151 -14.226 1.00 0.00 C ATOM 546 C ALA A 41 -9.635 13.695 -14.027 1.00 0.00 C ATOM 547 O ALA A 41 -10.411 12.779 -14.214 1.00 0.00 O ATOM 548 CB ALA A 41 -11.516 15.208 -14.677 1.00 0.00 C ATOM 0 H ALA A 41 -9.646 15.969 -16.156 1.00 0.00 H new ATOM 0 HA ALA A 41 -9.948 15.694 -13.287 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -12.150 14.753 -13.916 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -11.812 16.247 -14.822 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -11.629 14.664 -15.615 1.00 0.00 H new ATOM 554 N GLY A 42 -8.406 13.478 -13.653 1.00 0.00 N ATOM 555 CA GLY A 42 -7.914 12.089 -13.442 1.00 0.00 C ATOM 556 C GLY A 42 -6.398 12.064 -13.651 1.00 0.00 C ATOM 557 O GLY A 42 -5.865 11.195 -14.312 1.00 0.00 O ATOM 0 H GLY A 42 -7.716 14.209 -13.483 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.162 11.750 -12.436 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -8.402 11.406 -14.138 1.00 0.00 H new ATOM 561 N LYS A 43 -5.703 13.018 -13.095 1.00 0.00 N ATOM 562 CA LYS A 43 -4.223 13.061 -13.260 1.00 0.00 C ATOM 563 C LYS A 43 -3.559 12.309 -12.103 1.00 0.00 C ATOM 564 O LYS A 43 -3.775 12.613 -10.947 1.00 0.00 O ATOM 565 CB LYS A 43 -3.759 14.524 -13.272 1.00 0.00 C ATOM 566 CG LYS A 43 -2.255 14.606 -12.983 1.00 0.00 C ATOM 567 CD LYS A 43 -1.473 13.986 -14.144 1.00 0.00 C ATOM 568 CE LYS A 43 -0.361 14.944 -14.576 1.00 0.00 C ATOM 569 NZ LYS A 43 0.633 14.211 -15.411 1.00 0.00 N ATOM 0 H LYS A 43 -6.098 13.771 -12.532 1.00 0.00 H new ATOM 0 HA LYS A 43 -3.941 12.587 -14.200 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -3.975 14.974 -14.241 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -4.312 15.094 -12.525 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -1.957 15.645 -12.845 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -2.024 14.083 -12.055 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -1.047 13.030 -13.840 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -2.141 13.786 -14.981 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -0.782 15.776 -15.140 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.128 15.369 -13.699 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.388 14.863 -15.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.044 13.432 -14.858 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.161 13.826 -16.254 1.00 0.00 H new ATOM 583 N ILE A 44 -2.755 11.330 -12.408 1.00 0.00 N ATOM 584 CA ILE A 44 -2.077 10.559 -11.329 1.00 0.00 C ATOM 585 C ILE A 44 -1.195 11.497 -10.503 1.00 0.00 C ATOM 586 O ILE A 44 -0.189 11.993 -10.970 1.00 0.00 O ATOM 587 CB ILE A 44 -1.212 9.466 -11.953 1.00 0.00 C ATOM 588 CG1 ILE A 44 -2.108 8.460 -12.678 1.00 0.00 C ATOM 589 CG2 ILE A 44 -0.422 8.750 -10.858 1.00 0.00 C ATOM 590 CD1 ILE A 44 -2.871 7.622 -11.650 1.00 0.00 C ATOM 0 H ILE A 44 -2.538 11.030 -13.358 1.00 0.00 H new ATOM 0 HA ILE A 44 -2.828 10.106 -10.682 1.00 0.00 H new ATOM 0 HB ILE A 44 -0.518 9.914 -12.664 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -2.809 8.984 -13.328 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -1.505 7.813 -13.315 1.00 0.00 H new ATOM 0 HG21 ILE A 44 0.195 7.970 -11.305 1.00 0.00 H new ATOM 0 HG22 ILE A 44 0.217 9.467 -10.342 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -1.113 8.301 -10.145 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -3.509 6.905 -12.167 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -2.162 7.087 -11.018 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -3.486 8.276 -11.032 1.00 0.00 H new ATOM 602 N CYS A 45 -1.563 11.740 -9.275 1.00 0.00 N ATOM 603 CA CYS A 45 -0.747 12.640 -8.412 1.00 0.00 C ATOM 604 C CYS A 45 0.005 11.808 -7.375 1.00 0.00 C ATOM 605 O CYS A 45 0.893 12.292 -6.701 1.00 0.00 O ATOM 606 CB CYS A 45 -1.666 13.628 -7.696 1.00 0.00 C ATOM 607 SG CYS A 45 -3.048 12.731 -6.947 1.00 0.00 S ATOM 0 H CYS A 45 -2.396 11.353 -8.831 1.00 0.00 H new ATOM 0 HA CYS A 45 -0.033 13.185 -9.030 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.110 14.168 -6.929 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.040 14.370 -8.401 1.00 0.00 H new ATOM 612 N ARG A 46 -0.345 10.559 -7.239 1.00 0.00 N ATOM 613 CA ARG A 46 0.349 9.697 -6.243 1.00 0.00 C ATOM 614 C ARG A 46 0.181 8.234 -6.631 1.00 0.00 C ATOM 615 O ARG A 46 -0.716 7.868 -7.364 1.00 0.00 O ATOM 616 CB ARG A 46 -0.253 9.931 -4.855 1.00 0.00 C ATOM 617 CG ARG A 46 0.871 10.132 -3.838 1.00 0.00 C ATOM 618 CD ARG A 46 0.541 11.331 -2.945 1.00 0.00 C ATOM 619 NE ARG A 46 1.370 12.498 -3.356 1.00 0.00 N ATOM 620 CZ ARG A 46 1.232 13.646 -2.749 1.00 0.00 C ATOM 621 NH1 ARG A 46 0.473 13.741 -1.691 1.00 0.00 N ATOM 622 NH2 ARG A 46 1.853 14.701 -3.202 1.00 0.00 N ATOM 0 H ARG A 46 -1.081 10.099 -7.774 1.00 0.00 H new ATOM 0 HA ARG A 46 1.410 9.947 -6.224 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.903 10.806 -4.872 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.871 9.080 -4.567 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.992 9.235 -3.231 1.00 0.00 H new ATOM 0 HG3 ARG A 46 1.817 10.298 -4.353 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -0.518 11.577 -3.025 1.00 0.00 H new ATOM 0 HD3 ARG A 46 0.733 11.084 -1.901 1.00 0.00 H new ATOM 0 HE ARG A 46 2.047 12.400 -4.113 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -0.014 12.918 -1.337 1.00 0.00 H new ATOM 0 HH12 ARG A 46 0.367 14.639 -1.219 1.00 0.00 H new ATOM 0 HH21 ARG A 46 2.445 14.628 -4.029 1.00 0.00 H new ATOM 0 HH22 ARG A 46 1.746 15.598 -2.729 1.00 0.00 H new ATOM 636 N ILE A 47 1.050 7.397 -6.148 1.00 0.00 N ATOM 637 CA ILE A 47 0.966 5.957 -6.483 1.00 0.00 C ATOM 638 C ILE A 47 1.145 5.139 -5.191 1.00 0.00 C ATOM 639 O ILE A 47 2.255 4.920 -4.745 1.00 0.00 O ATOM 640 CB ILE A 47 2.061 5.638 -7.521 1.00 0.00 C ATOM 641 CG1 ILE A 47 1.410 5.459 -8.895 1.00 0.00 C ATOM 642 CG2 ILE A 47 2.822 4.362 -7.158 1.00 0.00 C ATOM 643 CD1 ILE A 47 0.308 4.402 -8.806 1.00 0.00 C ATOM 0 H ILE A 47 1.821 7.653 -5.531 1.00 0.00 H new ATOM 0 HA ILE A 47 -0.002 5.700 -6.913 1.00 0.00 H new ATOM 0 HB ILE A 47 2.770 6.466 -7.535 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.993 6.406 -9.237 1.00 0.00 H new ATOM 0 HG13 ILE A 47 2.159 5.157 -9.627 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.586 4.167 -7.911 1.00 0.00 H new ATOM 0 HG22 ILE A 47 3.296 4.485 -6.184 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.128 3.523 -7.120 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.155 4.275 -9.785 1.00 0.00 H new ATOM 0 HD12 ILE A 47 0.738 3.454 -8.483 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -0.446 4.722 -8.087 1.00 0.00 H new ATOM 655 N PRO A 48 0.041 4.722 -4.625 1.00 0.00 N ATOM 656 CA PRO A 48 0.034 3.933 -3.382 1.00 0.00 C ATOM 657 C PRO A 48 0.354 2.466 -3.684 1.00 0.00 C ATOM 658 O PRO A 48 -0.116 1.905 -4.653 1.00 0.00 O ATOM 659 CB PRO A 48 -1.401 4.083 -2.869 1.00 0.00 C ATOM 660 CG PRO A 48 -2.267 4.449 -4.099 1.00 0.00 C ATOM 661 CD PRO A 48 -1.304 5.000 -5.168 1.00 0.00 C ATOM 0 HA PRO A 48 0.777 4.266 -2.657 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -1.749 3.157 -2.411 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -1.462 4.859 -2.106 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.800 3.574 -4.472 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.020 5.192 -3.836 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -1.454 4.509 -6.130 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -1.456 6.067 -5.328 1.00 0.00 H new ATOM 669 N ARG A 49 1.148 1.839 -2.860 1.00 0.00 N ATOM 670 CA ARG A 49 1.491 0.410 -3.101 1.00 0.00 C ATOM 671 C ARG A 49 1.017 -0.432 -1.915 1.00 0.00 C ATOM 672 O ARG A 49 1.717 -1.302 -1.439 1.00 0.00 O ATOM 673 CB ARG A 49 3.006 0.267 -3.263 1.00 0.00 C ATOM 674 CG ARG A 49 3.370 0.367 -4.745 1.00 0.00 C ATOM 675 CD ARG A 49 4.673 -0.390 -5.005 1.00 0.00 C ATOM 676 NE ARG A 49 4.450 -1.404 -6.073 1.00 0.00 N ATOM 677 CZ ARG A 49 4.134 -2.629 -5.753 1.00 0.00 C ATOM 678 NH1 ARG A 49 2.906 -2.922 -5.427 1.00 0.00 N ATOM 679 NH2 ARG A 49 5.048 -3.561 -5.758 1.00 0.00 N ATOM 0 H ARG A 49 1.573 2.254 -2.031 1.00 0.00 H new ATOM 0 HA ARG A 49 0.999 0.065 -4.010 1.00 0.00 H new ATOM 0 HB2 ARG A 49 3.518 1.046 -2.698 1.00 0.00 H new ATOM 0 HB3 ARG A 49 3.337 -0.690 -2.860 1.00 0.00 H new ATOM 0 HG2 ARG A 49 2.568 -0.048 -5.356 1.00 0.00 H new ATOM 0 HG3 ARG A 49 3.481 1.412 -5.033 1.00 0.00 H new ATOM 0 HD2 ARG A 49 5.457 0.305 -5.306 1.00 0.00 H new ATOM 0 HD3 ARG A 49 5.013 -0.877 -4.091 1.00 0.00 H new ATOM 0 HE ARG A 49 4.544 -1.141 -7.054 1.00 0.00 H new ATOM 0 HH11 ARG A 49 2.192 -2.194 -5.422 1.00 0.00 H new ATOM 0 HH12 ARG A 49 2.659 -3.880 -5.177 1.00 0.00 H new ATOM 0 HH21 ARG A 49 6.009 -3.332 -6.012 1.00 0.00 H new ATOM 0 HH22 ARG A 49 4.801 -4.519 -5.508 1.00 0.00 H new ATOM 693 N LEU A 50 -0.170 -0.178 -1.436 1.00 0.00 N ATOM 694 CA LEU A 50 -0.692 -0.963 -0.284 1.00 0.00 C ATOM 695 C LEU A 50 -2.082 -1.507 -0.625 1.00 0.00 C ATOM 696 O LEU A 50 -2.953 -1.587 0.219 1.00 0.00 O ATOM 697 CB LEU A 50 -0.771 -0.080 0.974 1.00 0.00 C ATOM 698 CG LEU A 50 -1.329 1.313 0.641 1.00 0.00 C ATOM 699 CD1 LEU A 50 -0.301 2.112 -0.164 1.00 0.00 C ATOM 700 CD2 LEU A 50 -2.624 1.182 -0.168 1.00 0.00 C ATOM 0 H LEU A 50 -0.800 0.540 -1.793 1.00 0.00 H new ATOM 0 HA LEU A 50 -0.015 -1.793 -0.085 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.405 -0.560 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 50 0.221 0.019 1.415 1.00 0.00 H new ATOM 0 HG LEU A 50 -1.540 1.836 1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -0.706 3.097 -0.395 1.00 0.00 H new ATOM 0 HD12 LEU A 50 0.612 2.223 0.420 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -0.076 1.586 -1.092 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -3.011 2.175 -0.399 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -2.421 0.647 -1.096 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -3.363 0.631 0.414 1.00 0.00 H new ATOM 712 N ASP A 51 -2.293 -1.882 -1.857 1.00 0.00 N ATOM 713 CA ASP A 51 -3.622 -2.424 -2.261 1.00 0.00 C ATOM 714 C ASP A 51 -4.619 -1.274 -2.423 1.00 0.00 C ATOM 715 O ASP A 51 -5.698 -1.292 -1.867 1.00 0.00 O ATOM 716 CB ASP A 51 -4.129 -3.390 -1.188 1.00 0.00 C ATOM 717 CG ASP A 51 -4.644 -4.666 -1.855 1.00 0.00 C ATOM 718 OD1 ASP A 51 -5.693 -4.604 -2.477 1.00 0.00 O ATOM 719 OD2 ASP A 51 -3.983 -5.683 -1.734 1.00 0.00 O ATOM 0 H ASP A 51 -1.600 -1.836 -2.604 1.00 0.00 H new ATOM 0 HA ASP A 51 -3.522 -2.953 -3.209 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -3.326 -3.630 -0.490 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -4.925 -2.922 -0.609 1.00 0.00 H new ATOM 724 N MET A 52 -4.267 -0.275 -3.185 1.00 0.00 N ATOM 725 CA MET A 52 -5.195 0.872 -3.386 1.00 0.00 C ATOM 726 C MET A 52 -5.082 1.372 -4.829 1.00 0.00 C ATOM 727 O MET A 52 -4.133 1.057 -5.519 1.00 0.00 O ATOM 728 CB MET A 52 -4.828 2.001 -2.422 1.00 0.00 C ATOM 729 CG MET A 52 -5.766 1.965 -1.214 1.00 0.00 C ATOM 730 SD MET A 52 -6.487 3.605 -0.960 1.00 0.00 S ATOM 731 CE MET A 52 -5.475 4.075 0.465 1.00 0.00 C ATOM 0 H MET A 52 -3.376 -0.204 -3.677 1.00 0.00 H new ATOM 0 HA MET A 52 -6.218 0.550 -3.193 1.00 0.00 H new ATOM 0 HB2 MET A 52 -3.793 1.893 -2.096 1.00 0.00 H new ATOM 0 HB3 MET A 52 -4.905 2.964 -2.927 1.00 0.00 H new ATOM 0 HG2 MET A 52 -6.555 1.230 -1.375 1.00 0.00 H new ATOM 0 HG3 MET A 52 -5.218 1.655 -0.324 1.00 0.00 H new ATOM 0 HE1 MET A 52 -5.755 5.075 0.796 1.00 0.00 H new ATOM 0 HE2 MET A 52 -5.637 3.365 1.276 1.00 0.00 H new ATOM 0 HE3 MET A 52 -4.422 4.069 0.182 1.00 0.00 H new ATOM 741 N PRO A 53 -6.060 2.138 -5.240 1.00 0.00 N ATOM 742 CA PRO A 53 -6.109 2.702 -6.600 1.00 0.00 C ATOM 743 C PRO A 53 -5.165 3.903 -6.715 1.00 0.00 C ATOM 744 O PRO A 53 -4.958 4.636 -5.769 1.00 0.00 O ATOM 745 CB PRO A 53 -7.569 3.136 -6.756 1.00 0.00 C ATOM 746 CG PRO A 53 -8.125 3.320 -5.323 1.00 0.00 C ATOM 747 CD PRO A 53 -7.206 2.513 -4.387 1.00 0.00 C ATOM 0 HA PRO A 53 -5.796 1.996 -7.369 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -7.640 4.065 -7.322 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -8.141 2.386 -7.301 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -8.134 4.373 -5.043 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -9.153 2.964 -5.258 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -6.888 3.108 -3.531 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -7.713 1.633 -3.992 1.00 0.00 H new ATOM 755 N ASP A 54 -4.590 4.106 -7.870 1.00 0.00 N ATOM 756 CA ASP A 54 -3.659 5.254 -8.048 1.00 0.00 C ATOM 757 C ASP A 54 -4.394 6.561 -7.744 1.00 0.00 C ATOM 758 O ASP A 54 -5.473 6.808 -8.244 1.00 0.00 O ATOM 759 CB ASP A 54 -3.150 5.279 -9.490 1.00 0.00 C ATOM 760 CG ASP A 54 -2.697 3.877 -9.896 1.00 0.00 C ATOM 761 OD1 ASP A 54 -2.657 3.016 -9.033 1.00 0.00 O ATOM 762 OD2 ASP A 54 -2.395 3.688 -11.064 1.00 0.00 O ATOM 0 H ASP A 54 -4.726 3.525 -8.697 1.00 0.00 H new ATOM 0 HA ASP A 54 -2.815 5.145 -7.366 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -3.938 5.626 -10.159 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -2.321 5.981 -9.582 1.00 0.00 H new ATOM 767 N ASP A 55 -3.817 7.403 -6.930 1.00 0.00 N ATOM 768 CA ASP A 55 -4.484 8.693 -6.600 1.00 0.00 C ATOM 769 C ASP A 55 -4.483 9.592 -7.839 1.00 0.00 C ATOM 770 O ASP A 55 -3.450 10.052 -8.282 1.00 0.00 O ATOM 771 CB ASP A 55 -3.727 9.386 -5.464 1.00 0.00 C ATOM 772 CG ASP A 55 -4.057 8.697 -4.137 1.00 0.00 C ATOM 773 OD1 ASP A 55 -5.011 7.939 -4.106 1.00 0.00 O ATOM 774 OD2 ASP A 55 -3.347 8.940 -3.175 1.00 0.00 O ATOM 0 H ASP A 55 -2.914 7.253 -6.480 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.510 8.504 -6.286 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.654 9.346 -5.650 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.003 10.439 -5.418 1.00 0.00 H new ATOM 779 N ARG A 56 -5.631 9.840 -8.403 1.00 0.00 N ATOM 780 CA ARG A 56 -5.695 10.703 -9.616 1.00 0.00 C ATOM 781 C ARG A 56 -6.285 12.065 -9.244 1.00 0.00 C ATOM 782 O ARG A 56 -7.031 12.193 -8.294 1.00 0.00 O ATOM 783 CB ARG A 56 -6.580 10.034 -10.668 1.00 0.00 C ATOM 784 CG ARG A 56 -5.893 8.767 -11.181 1.00 0.00 C ATOM 785 CD ARG A 56 -6.289 8.525 -12.640 1.00 0.00 C ATOM 786 NE ARG A 56 -7.312 7.444 -12.703 1.00 0.00 N ATOM 787 CZ ARG A 56 -7.028 6.251 -12.254 1.00 0.00 C ATOM 788 NH1 ARG A 56 -6.428 5.389 -13.027 1.00 0.00 N ATOM 789 NH2 ARG A 56 -7.348 5.922 -11.032 1.00 0.00 N ATOM 0 H ARG A 56 -6.529 9.483 -8.077 1.00 0.00 H new ATOM 0 HA ARG A 56 -4.691 10.841 -10.018 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -7.550 9.786 -10.238 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -6.764 10.721 -11.494 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.811 8.869 -11.099 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.180 7.912 -10.569 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -6.685 9.441 -13.077 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.412 8.246 -13.225 1.00 0.00 H new ATOM 0 HE ARG A 56 -8.233 7.635 -13.096 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.180 5.647 -13.982 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.206 4.457 -12.676 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.819 6.596 -10.429 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.127 4.991 -10.680 1.00 0.00 H new ATOM 803 N CYS A 57 -5.956 13.084 -9.990 1.00 0.00 N ATOM 804 CA CYS A 57 -6.497 14.440 -9.688 1.00 0.00 C ATOM 805 C CYS A 57 -7.944 14.528 -10.173 1.00 0.00 C ATOM 806 O CYS A 57 -8.289 14.011 -11.218 1.00 0.00 O ATOM 807 CB CYS A 57 -5.657 15.494 -10.409 1.00 0.00 C ATOM 808 SG CYS A 57 -3.907 15.232 -10.034 1.00 0.00 S ATOM 0 H CYS A 57 -5.335 13.036 -10.797 1.00 0.00 H new ATOM 0 HA CYS A 57 -6.460 14.616 -8.613 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.822 15.433 -11.485 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -5.961 16.493 -10.096 1.00 0.00 H new ATOM 813 N THR A 58 -8.793 15.179 -9.425 1.00 0.00 N ATOM 814 CA THR A 58 -10.218 15.301 -9.841 1.00 0.00 C ATOM 815 C THR A 58 -10.337 16.301 -10.993 1.00 0.00 C ATOM 816 O THR A 58 -11.403 16.509 -11.537 1.00 0.00 O ATOM 817 CB THR A 58 -11.054 15.792 -8.657 1.00 0.00 C ATOM 818 OG1 THR A 58 -10.709 17.140 -8.367 1.00 0.00 O ATOM 819 CG2 THR A 58 -10.774 14.917 -7.434 1.00 0.00 C ATOM 0 H THR A 58 -8.560 15.632 -8.542 1.00 0.00 H new ATOM 0 HA THR A 58 -10.581 14.327 -10.169 1.00 0.00 H new ATOM 0 HB THR A 58 -12.113 15.732 -8.907 1.00 0.00 H new ATOM 0 HG1 THR A 58 -10.272 17.185 -7.491 1.00 0.00 H new ATOM 0 HG21 THR A 58 -11.370 15.268 -6.591 1.00 0.00 H new ATOM 0 HG22 THR A 58 -11.036 13.883 -7.659 1.00 0.00 H new ATOM 0 HG23 THR A 58 -9.716 14.976 -7.179 1.00 0.00 H new ATOM 827 N GLY A 59 -9.253 16.922 -11.370 1.00 0.00 N ATOM 828 CA GLY A 59 -9.312 17.908 -12.485 1.00 0.00 C ATOM 829 C GLY A 59 -9.513 19.312 -11.910 1.00 0.00 C ATOM 830 O GLY A 59 -8.953 20.277 -12.392 1.00 0.00 O ATOM 0 H GLY A 59 -8.331 16.789 -10.955 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.392 17.870 -13.068 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -10.129 17.660 -13.162 1.00 0.00 H new ATOM 834 N GLN A 60 -10.305 19.433 -10.881 1.00 0.00 N ATOM 835 CA GLN A 60 -10.538 20.775 -10.275 1.00 0.00 C ATOM 836 C GLN A 60 -9.602 20.964 -9.080 1.00 0.00 C ATOM 837 O GLN A 60 -9.404 22.062 -8.601 1.00 0.00 O ATOM 838 CB GLN A 60 -11.989 20.879 -9.802 1.00 0.00 C ATOM 839 CG GLN A 60 -12.925 20.885 -11.012 1.00 0.00 C ATOM 840 CD GLN A 60 -14.358 21.155 -10.550 1.00 0.00 C ATOM 841 OE1 GLN A 60 -14.618 21.257 -9.368 1.00 0.00 O ATOM 842 NE2 GLN A 60 -15.305 21.275 -11.439 1.00 0.00 N ATOM 0 H GLN A 60 -10.801 18.662 -10.434 1.00 0.00 H new ATOM 0 HA GLN A 60 -10.342 21.546 -11.020 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -12.230 20.041 -9.148 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -12.127 21.789 -9.218 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -12.611 21.649 -11.723 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -12.873 19.927 -11.529 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -15.086 21.189 -12.432 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -16.264 21.455 -11.142 1.00 0.00 H new ATOM 851 N SER A 61 -9.027 19.899 -8.591 1.00 0.00 N ATOM 852 CA SER A 61 -8.110 20.020 -7.424 1.00 0.00 C ATOM 853 C SER A 61 -6.692 20.328 -7.910 1.00 0.00 C ATOM 854 O SER A 61 -6.036 19.495 -8.503 1.00 0.00 O ATOM 855 CB SER A 61 -8.103 18.706 -6.643 1.00 0.00 C ATOM 856 OG SER A 61 -9.429 18.396 -6.235 1.00 0.00 O ATOM 0 H SER A 61 -9.153 18.952 -8.949 1.00 0.00 H new ATOM 0 HA SER A 61 -8.455 20.828 -6.779 1.00 0.00 H new ATOM 0 HB2 SER A 61 -7.704 17.903 -7.263 1.00 0.00 H new ATOM 0 HB3 SER A 61 -7.452 18.790 -5.772 1.00 0.00 H new ATOM 0 HG SER A 61 -9.429 17.553 -5.735 1.00 0.00 H new ATOM 862 N ALA A 62 -6.213 21.516 -7.657 1.00 0.00 N ATOM 863 CA ALA A 62 -4.834 21.870 -8.099 1.00 0.00 C ATOM 864 C ALA A 62 -3.832 20.978 -7.366 1.00 0.00 C ATOM 865 O ALA A 62 -2.855 20.527 -7.933 1.00 0.00 O ATOM 866 CB ALA A 62 -4.552 23.337 -7.766 1.00 0.00 C ATOM 0 H ALA A 62 -6.715 22.255 -7.165 1.00 0.00 H new ATOM 0 HA ALA A 62 -4.742 21.721 -9.175 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -3.544 23.596 -8.089 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.273 23.972 -8.281 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.639 23.489 -6.690 1.00 0.00 H new ATOM 872 N ASP A 63 -4.070 20.714 -6.111 1.00 0.00 N ATOM 873 CA ASP A 63 -3.137 19.845 -5.338 1.00 0.00 C ATOM 874 C ASP A 63 -3.730 18.437 -5.241 1.00 0.00 C ATOM 875 O ASP A 63 -4.865 18.207 -5.607 1.00 0.00 O ATOM 876 CB ASP A 63 -2.951 20.420 -3.931 1.00 0.00 C ATOM 877 CG ASP A 63 -2.392 21.841 -4.029 1.00 0.00 C ATOM 878 OD1 ASP A 63 -2.223 22.315 -5.140 1.00 0.00 O ATOM 879 OD2 ASP A 63 -2.143 22.430 -2.990 1.00 0.00 O ATOM 0 H ASP A 63 -4.872 21.063 -5.586 1.00 0.00 H new ATOM 0 HA ASP A 63 -2.171 19.803 -5.841 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -3.904 20.429 -3.401 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -2.272 19.790 -3.356 1.00 0.00 H new ATOM 884 N CYS A 64 -2.973 17.491 -4.756 1.00 0.00 N ATOM 885 CA CYS A 64 -3.503 16.104 -4.644 1.00 0.00 C ATOM 886 C CYS A 64 -3.812 15.786 -3.183 1.00 0.00 C ATOM 887 O CYS A 64 -2.916 15.569 -2.389 1.00 0.00 O ATOM 888 CB CYS A 64 -2.472 15.118 -5.192 1.00 0.00 C ATOM 889 SG CYS A 64 -3.116 13.433 -5.055 1.00 0.00 S ATOM 0 H CYS A 64 -2.014 17.618 -4.434 1.00 0.00 H new ATOM 0 HA CYS A 64 -4.422 16.017 -5.224 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -2.249 15.350 -6.233 1.00 0.00 H new ATOM 0 HB3 CYS A 64 -1.537 15.208 -4.638 1.00 0.00 H new ATOM 894 N PRO A 65 -5.084 15.773 -2.877 1.00 0.00 N ATOM 895 CA PRO A 65 -5.574 15.493 -1.521 1.00 0.00 C ATOM 896 C PRO A 65 -5.531 13.989 -1.220 1.00 0.00 C ATOM 897 O PRO A 65 -4.887 13.223 -1.909 1.00 0.00 O ATOM 898 CB PRO A 65 -7.018 15.990 -1.563 1.00 0.00 C ATOM 899 CG PRO A 65 -7.447 16.005 -3.043 1.00 0.00 C ATOM 900 CD PRO A 65 -6.156 16.040 -3.864 1.00 0.00 C ATOM 0 HA PRO A 65 -4.974 15.970 -0.746 1.00 0.00 H new ATOM 0 HB2 PRO A 65 -7.668 15.337 -0.980 1.00 0.00 H new ATOM 0 HB3 PRO A 65 -7.095 16.987 -1.129 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -8.038 15.122 -3.285 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -8.069 16.874 -3.259 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -6.166 15.288 -4.653 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -6.019 17.007 -4.348 1.00 0.00 H new ATOM 908 N ARG A 66 -6.218 13.566 -0.191 1.00 0.00 N ATOM 909 CA ARG A 66 -6.230 12.118 0.165 1.00 0.00 C ATOM 910 C ARG A 66 -7.618 11.541 -0.124 1.00 0.00 C ATOM 911 O ARG A 66 -8.610 12.240 -0.083 1.00 0.00 O ATOM 912 CB ARG A 66 -5.910 11.959 1.654 1.00 0.00 C ATOM 913 CG ARG A 66 -5.289 10.583 1.902 1.00 0.00 C ATOM 914 CD ARG A 66 -5.738 10.060 3.269 1.00 0.00 C ATOM 915 NE ARG A 66 -4.851 10.615 4.329 1.00 0.00 N ATOM 916 CZ ARG A 66 -5.301 11.532 5.142 1.00 0.00 C ATOM 917 NH1 ARG A 66 -6.484 11.407 5.676 1.00 0.00 N ATOM 918 NH2 ARG A 66 -4.566 12.576 5.420 1.00 0.00 N ATOM 0 H ARG A 66 -6.773 14.165 0.420 1.00 0.00 H new ATOM 0 HA ARG A 66 -5.483 11.587 -0.425 1.00 0.00 H new ATOM 0 HB2 ARG A 66 -5.223 12.742 1.974 1.00 0.00 H new ATOM 0 HB3 ARG A 66 -6.819 12.071 2.245 1.00 0.00 H new ATOM 0 HG2 ARG A 66 -5.591 9.889 1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 66 -4.202 10.651 1.866 1.00 0.00 H new ATOM 0 HD2 ARG A 66 -6.772 10.347 3.458 1.00 0.00 H new ATOM 0 HD3 ARG A 66 -5.702 8.971 3.283 1.00 0.00 H new ATOM 0 HE ARG A 66 -3.892 10.279 4.420 1.00 0.00 H new ATOM 0 HH11 ARG A 66 -7.058 10.592 5.459 1.00 0.00 H new ATOM 0 HH12 ARG A 66 -6.835 12.124 6.311 1.00 0.00 H new ATOM 0 HH21 ARG A 66 -3.641 12.674 5.002 1.00 0.00 H new ATOM 0 HH22 ARG A 66 -4.917 13.293 6.055 1.00 0.00 H new ATOM 932 N TYR A 67 -7.697 10.271 -0.421 1.00 0.00 N ATOM 933 CA TYR A 67 -9.023 9.657 -0.715 1.00 0.00 C ATOM 934 C TYR A 67 -9.634 9.098 0.571 1.00 0.00 C ATOM 935 O TYR A 67 -8.979 8.994 1.589 1.00 0.00 O ATOM 936 CB TYR A 67 -8.848 8.525 -1.729 1.00 0.00 C ATOM 937 CG TYR A 67 -8.929 9.084 -3.130 1.00 0.00 C ATOM 938 CD1 TYR A 67 -10.157 9.520 -3.642 1.00 0.00 C ATOM 939 CD2 TYR A 67 -7.773 9.166 -3.917 1.00 0.00 C ATOM 940 CE1 TYR A 67 -10.230 10.038 -4.941 1.00 0.00 C ATOM 941 CE2 TYR A 67 -7.847 9.684 -5.216 1.00 0.00 C ATOM 942 CZ TYR A 67 -9.075 10.120 -5.728 1.00 0.00 C ATOM 943 OH TYR A 67 -9.146 10.630 -7.009 1.00 0.00 O ATOM 0 H TYR A 67 -6.902 9.634 -0.472 1.00 0.00 H new ATOM 0 HA TYR A 67 -9.686 10.418 -1.127 1.00 0.00 H new ATOM 0 HB2 TYR A 67 -7.887 8.033 -1.578 1.00 0.00 H new ATOM 0 HB3 TYR A 67 -9.620 7.769 -1.583 1.00 0.00 H new ATOM 0 HD1 TYR A 67 -11.048 9.457 -3.035 1.00 0.00 H new ATOM 0 HD2 TYR A 67 -6.826 8.830 -3.522 1.00 0.00 H new ATOM 0 HE1 TYR A 67 -11.177 10.374 -5.336 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -6.956 9.747 -5.823 1.00 0.00 H new ATOM 0 HH TYR A 67 -8.312 11.100 -7.221 1.00 0.00 H new ATOM 953 N HIS A 68 -10.889 8.738 0.531 1.00 0.00 N ATOM 954 CA HIS A 68 -11.552 8.186 1.747 1.00 0.00 C ATOM 955 C HIS A 68 -11.505 9.222 2.871 1.00 0.00 C ATOM 956 O HIS A 68 -12.428 10.016 2.956 1.00 0.00 O ATOM 957 CB HIS A 68 -10.828 6.913 2.195 1.00 0.00 C ATOM 958 CG HIS A 68 -11.844 5.883 2.605 1.00 0.00 C ATOM 959 ND1 HIS A 68 -11.719 4.544 2.268 1.00 0.00 N ATOM 960 CD2 HIS A 68 -13.010 5.981 3.324 1.00 0.00 C ATOM 961 CE1 HIS A 68 -12.783 3.897 2.777 1.00 0.00 C ATOM 962 NE2 HIS A 68 -13.601 4.726 3.431 1.00 0.00 N ATOM 963 OXT HIS A 68 -10.548 9.204 3.628 1.00 0.00 O ATOM 0 H HIS A 68 -11.485 8.803 -0.294 1.00 0.00 H new ATOM 0 HA HIS A 68 -12.590 7.949 1.515 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -10.209 6.528 1.384 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -10.161 7.134 3.028 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -13.408 6.894 3.743 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -12.955 2.836 2.670 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -14.472 4.490 3.907 1.00 0.00 H new TER 971 HIS A 68