USER MOD reduce.3.24.130724 H: found=0, std=0, add=432, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 432 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0103 USER MOD Single : A 11 ASN : amide:sc= -1.2 K(o=-1.2,f=-4.9!) USER MOD Single : A 18 THR OG1 : rot 160:sc= -4.68! USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 35 GLN : amide:sc= -1.99 K(o=-2,f=-4.1!) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -160:sc= -3.83! USER MOD Single : A 43 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.202) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN : amide:sc= -0.499 X(o=-0.5,f=-0.0036) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.205 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 SER OG : rot -98:sc= 0.0363 USER MOD Single : A 67 TYR OH : rot 180:sc= -2.27! USER MOD Single : A 68 HIS : no HD1:sc= -0.112 X(o=-0.11,f=0) USER MOD ----------------------------------------------------------------- ATOM 47 N CYS A 4 9.453 -2.194 -0.444 1.00 0.00 N ATOM 48 CA CYS A 4 9.162 -0.772 -0.766 1.00 0.00 C ATOM 49 C CYS A 4 7.937 -0.694 -1.678 1.00 0.00 C ATOM 50 O CYS A 4 8.042 -0.753 -2.886 1.00 0.00 O ATOM 51 CB CYS A 4 10.364 -0.138 -1.472 1.00 0.00 C ATOM 52 SG CYS A 4 11.717 0.101 -0.290 1.00 0.00 S ATOM 0 HA CYS A 4 8.964 -0.231 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 4 10.694 -0.776 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 4 10.077 0.819 -1.909 1.00 0.00 H new ATOM 57 N ASP A 5 6.773 -0.558 -1.104 1.00 0.00 N ATOM 58 CA ASP A 5 5.537 -0.473 -1.931 1.00 0.00 C ATOM 59 C ASP A 5 5.704 0.618 -2.991 1.00 0.00 C ATOM 60 O ASP A 5 5.338 0.446 -4.136 1.00 0.00 O ATOM 61 CB ASP A 5 4.346 -0.131 -1.031 1.00 0.00 C ATOM 62 CG ASP A 5 3.066 -0.714 -1.634 1.00 0.00 C ATOM 63 OD1 ASP A 5 2.502 -0.075 -2.507 1.00 0.00 O ATOM 64 OD2 ASP A 5 2.671 -1.788 -1.211 1.00 0.00 O ATOM 0 H ASP A 5 6.625 -0.502 -0.096 1.00 0.00 H new ATOM 0 HA ASP A 5 5.361 -1.431 -2.421 1.00 0.00 H new ATOM 0 HB2 ASP A 5 4.505 -0.533 -0.031 1.00 0.00 H new ATOM 0 HB3 ASP A 5 4.253 0.950 -0.929 1.00 0.00 H new ATOM 69 N CYS A 6 6.256 1.740 -2.618 1.00 0.00 N ATOM 70 CA CYS A 6 6.449 2.843 -3.605 1.00 0.00 C ATOM 71 C CYS A 6 7.891 3.352 -3.514 1.00 0.00 C ATOM 72 O CYS A 6 8.691 2.837 -2.759 1.00 0.00 O ATOM 73 CB CYS A 6 5.484 3.995 -3.296 1.00 0.00 C ATOM 74 SG CYS A 6 3.958 3.351 -2.566 1.00 0.00 S ATOM 0 H CYS A 6 6.582 1.942 -1.673 1.00 0.00 H new ATOM 0 HA CYS A 6 6.250 2.468 -4.609 1.00 0.00 H new ATOM 0 HB2 CYS A 6 5.955 4.700 -2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.256 4.543 -4.210 1.00 0.00 H new ATOM 79 N SER A 7 8.232 4.359 -4.274 1.00 0.00 N ATOM 80 CA SER A 7 9.621 4.894 -4.221 1.00 0.00 C ATOM 81 C SER A 7 9.579 6.402 -3.966 1.00 0.00 C ATOM 82 O SER A 7 10.589 7.077 -4.012 1.00 0.00 O ATOM 83 CB SER A 7 10.321 4.618 -5.553 1.00 0.00 C ATOM 84 OG SER A 7 9.909 5.586 -6.510 1.00 0.00 O ATOM 0 H SER A 7 7.609 4.833 -4.928 1.00 0.00 H new ATOM 0 HA SER A 7 10.169 4.407 -3.414 1.00 0.00 H new ATOM 0 HB2 SER A 7 11.403 4.656 -5.423 1.00 0.00 H new ATOM 0 HB3 SER A 7 10.077 3.616 -5.904 1.00 0.00 H new ATOM 0 HG SER A 7 10.357 5.413 -7.364 1.00 0.00 H new ATOM 90 N SER A 8 8.420 6.939 -3.693 1.00 0.00 N ATOM 91 CA SER A 8 8.317 8.402 -3.431 1.00 0.00 C ATOM 92 C SER A 8 8.329 8.652 -1.916 1.00 0.00 C ATOM 93 O SER A 8 7.466 8.170 -1.210 1.00 0.00 O ATOM 94 CB SER A 8 7.014 8.933 -4.020 1.00 0.00 C ATOM 95 OG SER A 8 6.471 7.967 -4.911 1.00 0.00 O ATOM 0 H SER A 8 7.540 6.426 -3.640 1.00 0.00 H new ATOM 0 HA SER A 8 9.162 8.914 -3.892 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.303 9.149 -3.223 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.195 9.869 -4.548 1.00 0.00 H new ATOM 0 HG SER A 8 5.633 8.306 -5.289 1.00 0.00 H new ATOM 101 N PRO A 9 9.308 9.395 -1.458 1.00 0.00 N ATOM 102 CA PRO A 9 9.452 9.717 -0.026 1.00 0.00 C ATOM 103 C PRO A 9 8.484 10.833 0.383 1.00 0.00 C ATOM 104 O PRO A 9 8.546 11.346 1.482 1.00 0.00 O ATOM 105 CB PRO A 9 10.902 10.190 0.091 1.00 0.00 C ATOM 106 CG PRO A 9 11.326 10.654 -1.322 1.00 0.00 C ATOM 107 CD PRO A 9 10.358 9.982 -2.315 1.00 0.00 C ATOM 0 HA PRO A 9 9.226 8.871 0.623 1.00 0.00 H new ATOM 0 HB2 PRO A 9 10.988 11.005 0.809 1.00 0.00 H new ATOM 0 HB3 PRO A 9 11.546 9.385 0.445 1.00 0.00 H new ATOM 0 HG2 PRO A 9 11.274 11.740 -1.405 1.00 0.00 H new ATOM 0 HG3 PRO A 9 12.357 10.367 -1.531 1.00 0.00 H new ATOM 0 HD2 PRO A 9 9.941 10.705 -3.016 1.00 0.00 H new ATOM 0 HD3 PRO A 9 10.862 9.218 -2.907 1.00 0.00 H new ATOM 115 N GLU A 10 7.591 11.213 -0.489 1.00 0.00 N ATOM 116 CA GLU A 10 6.626 12.295 -0.138 1.00 0.00 C ATOM 117 C GLU A 10 5.196 11.782 -0.311 1.00 0.00 C ATOM 118 O GLU A 10 4.243 12.435 0.066 1.00 0.00 O ATOM 119 CB GLU A 10 6.853 13.498 -1.057 1.00 0.00 C ATOM 120 CG GLU A 10 7.224 14.720 -0.214 1.00 0.00 C ATOM 121 CD GLU A 10 8.746 14.846 -0.135 1.00 0.00 C ATOM 122 OE1 GLU A 10 9.331 15.345 -1.083 1.00 0.00 O ATOM 123 OE2 GLU A 10 9.303 14.440 0.872 1.00 0.00 O ATOM 0 H GLU A 10 7.487 10.823 -1.426 1.00 0.00 H new ATOM 0 HA GLU A 10 6.779 12.595 0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 10 7.648 13.280 -1.770 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.952 13.702 -1.636 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.797 15.621 -0.654 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.804 14.624 0.787 1.00 0.00 H new ATOM 130 N ASN A 11 5.037 10.617 -0.877 1.00 0.00 N ATOM 131 CA ASN A 11 3.670 10.065 -1.073 1.00 0.00 C ATOM 132 C ASN A 11 3.044 9.757 0.294 1.00 0.00 C ATOM 133 O ASN A 11 3.722 9.295 1.190 1.00 0.00 O ATOM 134 CB ASN A 11 3.756 8.781 -1.899 1.00 0.00 C ATOM 135 CG ASN A 11 2.788 8.870 -3.082 1.00 0.00 C ATOM 136 OD1 ASN A 11 2.305 9.936 -3.407 1.00 0.00 O ATOM 137 ND2 ASN A 11 2.484 7.787 -3.745 1.00 0.00 N ATOM 0 H ASN A 11 5.797 10.024 -1.212 1.00 0.00 H new ATOM 0 HA ASN A 11 3.052 10.793 -1.598 1.00 0.00 H new ATOM 0 HB2 ASN A 11 4.774 8.635 -2.259 1.00 0.00 H new ATOM 0 HB3 ASN A 11 3.510 7.919 -1.278 1.00 0.00 H new ATOM 0 HD21 ASN A 11 1.841 7.836 -4.535 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.889 6.892 -3.473 1.00 0.00 H new ATOM 144 N PRO A 12 1.767 10.026 0.413 1.00 0.00 N ATOM 145 CA PRO A 12 1.019 9.791 1.660 1.00 0.00 C ATOM 146 C PRO A 12 0.659 8.309 1.802 1.00 0.00 C ATOM 147 O PRO A 12 0.518 7.795 2.893 1.00 0.00 O ATOM 148 CB PRO A 12 -0.244 10.638 1.485 1.00 0.00 C ATOM 149 CG PRO A 12 -0.424 10.844 -0.039 1.00 0.00 C ATOM 150 CD PRO A 12 0.953 10.590 -0.683 1.00 0.00 C ATOM 0 HA PRO A 12 1.587 10.053 2.553 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.111 10.136 1.914 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.144 11.595 1.997 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.171 10.157 -0.437 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -0.772 11.854 -0.255 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.879 9.897 -1.521 1.00 0.00 H new ATOM 0 HD3 PRO A 12 1.388 11.512 -1.069 1.00 0.00 H new ATOM 158 N CYS A 13 0.502 7.622 0.704 1.00 0.00 N ATOM 159 CA CYS A 13 0.144 6.176 0.770 1.00 0.00 C ATOM 160 C CYS A 13 1.415 5.328 0.804 1.00 0.00 C ATOM 161 O CYS A 13 1.381 4.143 0.555 1.00 0.00 O ATOM 162 CB CYS A 13 -0.679 5.804 -0.465 1.00 0.00 C ATOM 163 SG CYS A 13 -2.343 5.308 0.043 1.00 0.00 S ATOM 0 H CYS A 13 0.606 8.000 -0.238 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.437 5.989 1.673 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.734 6.652 -1.147 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.195 4.991 -1.006 1.00 0.00 H new ATOM 168 N CYS A 14 2.537 5.920 1.105 1.00 0.00 N ATOM 169 CA CYS A 14 3.800 5.131 1.145 1.00 0.00 C ATOM 170 C CYS A 14 4.737 5.700 2.206 1.00 0.00 C ATOM 171 O CYS A 14 5.597 6.513 1.925 1.00 0.00 O ATOM 172 CB CYS A 14 4.476 5.190 -0.226 1.00 0.00 C ATOM 173 SG CYS A 14 3.236 4.916 -1.514 1.00 0.00 S ATOM 0 H CYS A 14 2.634 6.911 1.324 1.00 0.00 H new ATOM 0 HA CYS A 14 3.571 4.095 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.956 6.159 -0.367 1.00 0.00 H new ATOM 0 HB3 CYS A 14 5.259 4.434 -0.292 1.00 0.00 H new ATOM 178 N ASP A 15 4.578 5.267 3.422 1.00 0.00 N ATOM 179 CA ASP A 15 5.453 5.757 4.518 1.00 0.00 C ATOM 180 C ASP A 15 6.901 5.833 4.032 1.00 0.00 C ATOM 181 O ASP A 15 7.471 4.851 3.594 1.00 0.00 O ATOM 182 CB ASP A 15 5.366 4.784 5.687 1.00 0.00 C ATOM 183 CG ASP A 15 5.225 5.564 6.995 1.00 0.00 C ATOM 184 OD1 ASP A 15 5.429 6.767 6.971 1.00 0.00 O ATOM 185 OD2 ASP A 15 4.915 4.945 7.999 1.00 0.00 O ATOM 0 H ASP A 15 3.872 4.588 3.706 1.00 0.00 H new ATOM 0 HA ASP A 15 5.128 6.750 4.829 1.00 0.00 H new ATOM 0 HB2 ASP A 15 4.514 4.118 5.556 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.258 4.158 5.719 1.00 0.00 H new ATOM 190 N ALA A 16 7.504 6.988 4.107 1.00 0.00 N ATOM 191 CA ALA A 16 8.913 7.123 3.654 1.00 0.00 C ATOM 192 C ALA A 16 9.841 6.454 4.670 1.00 0.00 C ATOM 193 O ALA A 16 10.962 6.099 4.364 1.00 0.00 O ATOM 194 CB ALA A 16 9.271 8.606 3.533 1.00 0.00 C ATOM 0 H ALA A 16 7.079 7.844 4.463 1.00 0.00 H new ATOM 0 HA ALA A 16 9.030 6.642 2.683 1.00 0.00 H new ATOM 0 HB1 ALA A 16 10.304 8.705 3.201 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.610 9.082 2.809 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.154 9.089 4.503 1.00 0.00 H new ATOM 200 N ALA A 17 9.383 6.280 5.880 1.00 0.00 N ATOM 201 CA ALA A 17 10.238 5.634 6.917 1.00 0.00 C ATOM 202 C ALA A 17 10.507 4.181 6.524 1.00 0.00 C ATOM 203 O ALA A 17 11.526 3.613 6.867 1.00 0.00 O ATOM 204 CB ALA A 17 9.518 5.670 8.267 1.00 0.00 C ATOM 0 H ALA A 17 8.453 6.557 6.195 1.00 0.00 H new ATOM 0 HA ALA A 17 11.183 6.171 6.994 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.143 5.198 9.025 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.325 6.705 8.549 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.573 5.133 8.190 1.00 0.00 H new ATOM 210 N THR A 18 9.602 3.573 5.807 1.00 0.00 N ATOM 211 CA THR A 18 9.807 2.157 5.393 1.00 0.00 C ATOM 212 C THR A 18 9.447 2.006 3.912 1.00 0.00 C ATOM 213 O THR A 18 9.100 0.934 3.456 1.00 0.00 O ATOM 214 CB THR A 18 8.912 1.246 6.238 1.00 0.00 C ATOM 215 OG1 THR A 18 8.942 -0.072 5.708 1.00 0.00 O ATOM 216 CG2 THR A 18 7.478 1.774 6.220 1.00 0.00 C ATOM 0 H THR A 18 8.730 3.996 5.490 1.00 0.00 H new ATOM 0 HA THR A 18 10.850 1.877 5.542 1.00 0.00 H new ATOM 0 HB THR A 18 9.277 1.232 7.265 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.651 -0.708 6.395 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.843 1.124 6.822 1.00 0.00 H new ATOM 0 HG22 THR A 18 7.457 2.783 6.631 1.00 0.00 H new ATOM 0 HG23 THR A 18 7.110 1.792 5.194 1.00 0.00 H new ATOM 224 N CYS A 19 9.529 3.081 3.167 1.00 0.00 N ATOM 225 CA CYS A 19 9.200 3.039 1.707 1.00 0.00 C ATOM 226 C CYS A 19 8.031 2.086 1.442 1.00 0.00 C ATOM 227 O CYS A 19 7.916 1.523 0.374 1.00 0.00 O ATOM 228 CB CYS A 19 10.426 2.571 0.914 1.00 0.00 C ATOM 229 SG CYS A 19 10.832 0.863 1.360 1.00 0.00 S ATOM 0 H CYS A 19 9.813 3.998 3.513 1.00 0.00 H new ATOM 0 HA CYS A 19 8.915 4.042 1.389 1.00 0.00 H new ATOM 0 HB2 CYS A 19 10.226 2.639 -0.155 1.00 0.00 H new ATOM 0 HB3 CYS A 19 11.275 3.222 1.122 1.00 0.00 H new ATOM 234 N LYS A 20 7.156 1.901 2.393 1.00 0.00 N ATOM 235 CA LYS A 20 6.008 0.980 2.162 1.00 0.00 C ATOM 236 C LYS A 20 4.693 1.727 2.378 1.00 0.00 C ATOM 237 O LYS A 20 4.678 2.879 2.760 1.00 0.00 O ATOM 238 CB LYS A 20 6.093 -0.201 3.130 1.00 0.00 C ATOM 239 CG LYS A 20 7.216 -1.143 2.687 1.00 0.00 C ATOM 240 CD LYS A 20 7.954 -1.671 3.918 1.00 0.00 C ATOM 241 CE LYS A 20 8.078 -3.195 3.825 1.00 0.00 C ATOM 242 NZ LYS A 20 6.948 -3.831 4.561 1.00 0.00 N ATOM 0 H LYS A 20 7.186 2.343 3.312 1.00 0.00 H new ATOM 0 HA LYS A 20 6.046 0.611 1.137 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.282 0.157 4.142 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.143 -0.735 3.153 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.804 -1.973 2.113 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.910 -0.616 2.032 1.00 0.00 H new ATOM 0 HD2 LYS A 20 8.943 -1.218 3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.416 -1.394 4.824 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.068 -3.508 2.781 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.029 -3.520 4.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.031 -4.866 4.498 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.977 -3.541 5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.046 -3.530 4.139 1.00 0.00 H new ATOM 256 N LEU A 21 3.589 1.080 2.128 1.00 0.00 N ATOM 257 CA LEU A 21 2.275 1.753 2.309 1.00 0.00 C ATOM 258 C LEU A 21 2.160 2.290 3.733 1.00 0.00 C ATOM 259 O LEU A 21 2.359 1.576 4.696 1.00 0.00 O ATOM 260 CB LEU A 21 1.145 0.756 2.057 1.00 0.00 C ATOM 261 CG LEU A 21 0.846 0.693 0.560 1.00 0.00 C ATOM 262 CD1 LEU A 21 -0.021 -0.532 0.266 1.00 0.00 C ATOM 263 CD2 LEU A 21 0.097 1.958 0.134 1.00 0.00 C ATOM 0 H LEU A 21 3.541 0.113 1.806 1.00 0.00 H new ATOM 0 HA LEU A 21 2.200 2.578 1.601 1.00 0.00 H new ATOM 0 HB2 LEU A 21 1.428 -0.231 2.424 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.252 1.056 2.605 1.00 0.00 H new ATOM 0 HG LEU A 21 1.782 0.620 0.006 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -0.235 -0.578 -0.802 1.00 0.00 H new ATOM 0 HD12 LEU A 21 0.510 -1.435 0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.956 -0.457 0.821 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.116 1.912 -0.934 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.839 2.031 0.688 1.00 0.00 H new ATOM 0 HD23 LEU A 21 0.712 2.833 0.344 1.00 0.00 H new ATOM 275 N ARG A 22 1.836 3.544 3.874 1.00 0.00 N ATOM 276 CA ARG A 22 1.704 4.124 5.239 1.00 0.00 C ATOM 277 C ARG A 22 0.283 3.885 5.777 1.00 0.00 C ATOM 278 O ARG A 22 0.126 3.486 6.915 1.00 0.00 O ATOM 279 CB ARG A 22 2.021 5.628 5.198 1.00 0.00 C ATOM 280 CG ARG A 22 1.647 6.287 6.531 1.00 0.00 C ATOM 281 CD ARG A 22 1.275 7.751 6.284 1.00 0.00 C ATOM 282 NE ARG A 22 2.104 8.630 7.156 1.00 0.00 N ATOM 283 CZ ARG A 22 1.555 9.645 7.766 1.00 0.00 C ATOM 284 NH1 ARG A 22 0.879 10.529 7.084 1.00 0.00 N ATOM 285 NH2 ARG A 22 1.683 9.777 9.058 1.00 0.00 N ATOM 0 H ARG A 22 1.657 4.191 3.106 1.00 0.00 H new ATOM 0 HA ARG A 22 2.413 3.636 5.908 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.081 5.778 4.995 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.471 6.100 4.384 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.810 5.759 6.989 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.483 6.225 7.228 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.435 8.006 5.236 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.217 7.908 6.493 1.00 0.00 H new ATOM 0 HE ARG A 22 3.099 8.439 7.276 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.780 10.427 6.074 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.450 11.322 7.561 1.00 0.00 H new ATOM 0 HH21 ARG A 22 2.212 9.087 9.591 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.254 10.570 9.535 1.00 0.00 H new ATOM 299 N PRO A 23 -0.716 4.127 4.958 1.00 0.00 N ATOM 300 CA PRO A 23 -2.119 3.933 5.360 1.00 0.00 C ATOM 301 C PRO A 23 -2.504 2.458 5.231 1.00 0.00 C ATOM 302 O PRO A 23 -1.664 1.602 5.034 1.00 0.00 O ATOM 303 CB PRO A 23 -2.902 4.782 4.356 1.00 0.00 C ATOM 304 CG PRO A 23 -1.991 4.938 3.114 1.00 0.00 C ATOM 305 CD PRO A 23 -0.556 4.612 3.571 1.00 0.00 C ATOM 0 HA PRO A 23 -2.313 4.216 6.395 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -3.843 4.300 4.090 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -3.151 5.755 4.780 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -2.305 4.264 2.317 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -2.049 5.951 2.716 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -0.098 3.854 2.935 1.00 0.00 H new ATOM 0 HD3 PRO A 23 0.085 5.493 3.529 1.00 0.00 H new ATOM 313 N GLY A 24 -3.768 2.155 5.328 1.00 0.00 N ATOM 314 CA GLY A 24 -4.206 0.737 5.197 1.00 0.00 C ATOM 315 C GLY A 24 -4.549 0.461 3.734 1.00 0.00 C ATOM 316 O GLY A 24 -5.264 -0.468 3.414 1.00 0.00 O ATOM 0 H GLY A 24 -4.517 2.828 5.492 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -3.416 0.065 5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -5.074 0.550 5.830 1.00 0.00 H new ATOM 320 N ALA A 25 -4.047 1.272 2.843 1.00 0.00 N ATOM 321 CA ALA A 25 -4.340 1.077 1.398 1.00 0.00 C ATOM 322 C ALA A 25 -3.741 -0.246 0.916 1.00 0.00 C ATOM 323 O ALA A 25 -3.012 -0.907 1.628 1.00 0.00 O ATOM 324 CB ALA A 25 -3.725 2.227 0.600 1.00 0.00 C ATOM 0 H ALA A 25 -3.443 2.066 3.057 1.00 0.00 H new ATOM 0 HA ALA A 25 -5.420 1.057 1.251 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -3.937 2.089 -0.460 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -4.153 3.172 0.935 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.646 2.242 0.755 1.00 0.00 H new ATOM 330 N GLN A 26 -4.042 -0.633 -0.294 1.00 0.00 N ATOM 331 CA GLN A 26 -3.490 -1.908 -0.829 1.00 0.00 C ATOM 332 C GLN A 26 -2.346 -1.598 -1.799 1.00 0.00 C ATOM 333 O GLN A 26 -1.649 -2.481 -2.258 1.00 0.00 O ATOM 334 CB GLN A 26 -4.593 -2.672 -1.559 1.00 0.00 C ATOM 335 CG GLN A 26 -4.961 -3.920 -0.757 1.00 0.00 C ATOM 336 CD GLN A 26 -6.235 -3.655 0.047 1.00 0.00 C ATOM 337 OE1 GLN A 26 -6.240 -2.837 0.946 1.00 0.00 O ATOM 338 NE2 GLN A 26 -7.323 -4.317 -0.238 1.00 0.00 N ATOM 0 H GLN A 26 -4.647 -0.120 -0.935 1.00 0.00 H new ATOM 0 HA GLN A 26 -3.112 -2.518 -0.008 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.469 -2.036 -1.685 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.257 -2.953 -2.557 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -5.112 -4.765 -1.429 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -4.145 -4.188 -0.086 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -7.319 -5.004 -0.992 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.177 -4.148 0.294 1.00 0.00 H new ATOM 347 N CYS A 27 -2.144 -0.345 -2.104 1.00 0.00 N ATOM 348 CA CYS A 27 -1.046 0.034 -3.033 1.00 0.00 C ATOM 349 C CYS A 27 -0.895 1.557 -3.039 1.00 0.00 C ATOM 350 O CYS A 27 -1.839 2.285 -2.806 1.00 0.00 O ATOM 351 CB CYS A 27 -1.365 -0.460 -4.443 1.00 0.00 C ATOM 352 SG CYS A 27 -2.985 0.162 -4.952 1.00 0.00 S ATOM 0 H CYS A 27 -2.696 0.435 -1.747 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.114 -0.424 -2.701 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.599 -0.121 -5.140 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -1.359 -1.550 -4.468 1.00 0.00 H new ATOM 357 N GLY A 28 0.289 2.045 -3.293 1.00 0.00 N ATOM 358 CA GLY A 28 0.498 3.520 -3.301 1.00 0.00 C ATOM 359 C GLY A 28 0.771 4.004 -4.725 1.00 0.00 C ATOM 360 O GLY A 28 0.904 5.185 -4.970 1.00 0.00 O ATOM 0 H GLY A 28 1.119 1.487 -3.495 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -0.383 4.022 -2.900 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.335 3.780 -2.653 1.00 0.00 H new ATOM 364 N GLU A 29 0.856 3.108 -5.669 1.00 0.00 N ATOM 365 CA GLU A 29 1.120 3.542 -7.068 1.00 0.00 C ATOM 366 C GLU A 29 1.148 2.325 -7.996 1.00 0.00 C ATOM 367 O GLU A 29 1.856 1.366 -7.762 1.00 0.00 O ATOM 368 CB GLU A 29 2.466 4.270 -7.125 1.00 0.00 C ATOM 369 CG GLU A 29 3.601 3.277 -6.869 1.00 0.00 C ATOM 370 CD GLU A 29 4.130 2.752 -8.204 1.00 0.00 C ATOM 371 OE1 GLU A 29 4.311 3.554 -9.105 1.00 0.00 O ATOM 372 OE2 GLU A 29 4.344 1.555 -8.304 1.00 0.00 O ATOM 0 H GLU A 29 0.755 2.102 -5.534 1.00 0.00 H new ATOM 0 HA GLU A 29 0.327 4.215 -7.394 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.595 4.741 -8.100 1.00 0.00 H new ATOM 0 HB3 GLU A 29 2.492 5.066 -6.381 1.00 0.00 H new ATOM 0 HG2 GLU A 29 4.404 3.761 -6.313 1.00 0.00 H new ATOM 0 HG3 GLU A 29 3.243 2.449 -6.257 1.00 0.00 H new ATOM 379 N GLY A 30 0.379 2.361 -9.051 1.00 0.00 N ATOM 380 CA GLY A 30 0.352 1.215 -10.002 1.00 0.00 C ATOM 381 C GLY A 30 -0.634 1.520 -11.132 1.00 0.00 C ATOM 382 O GLY A 30 -1.457 2.408 -11.027 1.00 0.00 O ATOM 0 H GLY A 30 -0.234 3.139 -9.295 1.00 0.00 H new ATOM 0 HA2 GLY A 30 1.348 1.042 -10.410 1.00 0.00 H new ATOM 0 HA3 GLY A 30 0.057 0.303 -9.483 1.00 0.00 H new ATOM 386 N LEU A 31 -0.559 0.792 -12.214 1.00 0.00 N ATOM 387 CA LEU A 31 -1.494 1.047 -13.347 1.00 0.00 C ATOM 388 C LEU A 31 -2.920 0.678 -12.933 1.00 0.00 C ATOM 389 O LEU A 31 -3.838 1.461 -13.070 1.00 0.00 O ATOM 390 CB LEU A 31 -1.087 0.203 -14.550 1.00 0.00 C ATOM 391 CG LEU A 31 -0.747 1.121 -15.725 1.00 0.00 C ATOM 392 CD1 LEU A 31 -0.490 0.277 -16.975 1.00 0.00 C ATOM 393 CD2 LEU A 31 -1.920 2.070 -15.985 1.00 0.00 C ATOM 0 H LEU A 31 0.107 0.034 -12.362 1.00 0.00 H new ATOM 0 HA LEU A 31 -1.452 2.104 -13.611 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -0.227 -0.417 -14.298 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -1.897 -0.472 -14.825 1.00 0.00 H new ATOM 0 HG LEU A 31 0.146 1.700 -15.487 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -0.248 0.931 -17.812 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.344 -0.401 -16.791 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -1.383 -0.302 -17.213 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -1.679 2.725 -16.822 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -2.812 1.490 -16.223 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -2.105 2.672 -15.095 1.00 0.00 H new ATOM 405 N CYS A 32 -3.113 -0.513 -12.435 1.00 0.00 N ATOM 406 CA CYS A 32 -4.480 -0.933 -12.023 1.00 0.00 C ATOM 407 C CYS A 32 -4.636 -0.800 -10.508 1.00 0.00 C ATOM 408 O CYS A 32 -4.700 -1.780 -9.793 1.00 0.00 O ATOM 409 CB CYS A 32 -4.709 -2.389 -12.427 1.00 0.00 C ATOM 410 SG CYS A 32 -4.271 -2.605 -14.169 1.00 0.00 S ATOM 0 H CYS A 32 -2.383 -1.212 -12.296 1.00 0.00 H new ATOM 0 HA CYS A 32 -5.211 -0.293 -12.516 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -4.106 -3.050 -11.804 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -5.752 -2.663 -12.266 1.00 0.00 H new ATOM 415 N CYS A 33 -4.712 0.404 -10.012 1.00 0.00 N ATOM 416 CA CYS A 33 -4.881 0.594 -8.545 1.00 0.00 C ATOM 417 C CYS A 33 -5.695 1.863 -8.291 1.00 0.00 C ATOM 418 O CYS A 33 -5.250 2.963 -8.548 1.00 0.00 O ATOM 419 CB CYS A 33 -3.511 0.710 -7.875 1.00 0.00 C ATOM 420 SG CYS A 33 -3.283 -0.692 -6.755 1.00 0.00 S ATOM 0 H CYS A 33 -4.664 1.264 -10.559 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.406 -0.264 -8.125 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.723 0.722 -8.628 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.440 1.648 -7.324 1.00 0.00 H new ATOM 425 N GLU A 34 -6.891 1.712 -7.790 1.00 0.00 N ATOM 426 CA GLU A 34 -7.747 2.901 -7.523 1.00 0.00 C ATOM 427 C GLU A 34 -7.040 3.828 -6.535 1.00 0.00 C ATOM 428 O GLU A 34 -5.872 3.661 -6.243 1.00 0.00 O ATOM 429 CB GLU A 34 -9.078 2.441 -6.935 1.00 0.00 C ATOM 430 CG GLU A 34 -10.212 3.294 -7.506 1.00 0.00 C ATOM 431 CD GLU A 34 -11.346 3.390 -6.484 1.00 0.00 C ATOM 432 OE1 GLU A 34 -11.868 2.353 -6.108 1.00 0.00 O ATOM 433 OE2 GLU A 34 -11.672 4.499 -6.094 1.00 0.00 O ATOM 0 H GLU A 34 -7.312 0.814 -7.554 1.00 0.00 H new ATOM 0 HA GLU A 34 -7.927 3.439 -8.453 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -9.247 1.390 -7.169 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -9.056 2.526 -5.849 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -9.844 4.290 -7.750 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -10.580 2.854 -8.433 1.00 0.00 H new ATOM 440 N GLN A 35 -7.732 4.808 -6.020 1.00 0.00 N ATOM 441 CA GLN A 35 -7.087 5.740 -5.058 1.00 0.00 C ATOM 442 C GLN A 35 -6.557 4.945 -3.865 1.00 0.00 C ATOM 443 O GLN A 35 -7.250 4.728 -2.891 1.00 0.00 O ATOM 444 CB GLN A 35 -8.113 6.770 -4.578 1.00 0.00 C ATOM 445 CG GLN A 35 -9.237 6.062 -3.818 1.00 0.00 C ATOM 446 CD GLN A 35 -10.587 6.450 -4.426 1.00 0.00 C ATOM 447 OE1 GLN A 35 -10.685 6.694 -5.612 1.00 0.00 O ATOM 448 NE2 GLN A 35 -11.639 6.519 -3.656 1.00 0.00 N ATOM 0 H GLN A 35 -8.712 5.001 -6.224 1.00 0.00 H new ATOM 0 HA GLN A 35 -6.261 6.257 -5.546 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -7.631 7.504 -3.933 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -8.523 7.314 -5.429 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -9.100 4.982 -3.868 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.208 6.338 -2.764 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -11.556 6.314 -2.660 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -12.543 6.778 -4.050 1.00 0.00 H new ATOM 457 N CYS A 36 -5.329 4.506 -3.942 1.00 0.00 N ATOM 458 CA CYS A 36 -4.740 3.722 -2.821 1.00 0.00 C ATOM 459 C CYS A 36 -5.513 2.412 -2.647 1.00 0.00 C ATOM 460 O CYS A 36 -5.810 1.996 -1.545 1.00 0.00 O ATOM 461 CB CYS A 36 -4.811 4.540 -1.530 1.00 0.00 C ATOM 462 SG CYS A 36 -3.505 5.793 -1.536 1.00 0.00 S ATOM 0 H CYS A 36 -4.707 4.658 -4.736 1.00 0.00 H new ATOM 0 HA CYS A 36 -3.698 3.496 -3.046 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.787 5.017 -1.443 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.698 3.886 -0.666 1.00 0.00 H new ATOM 467 N LYS A 37 -5.838 1.753 -3.730 1.00 0.00 N ATOM 468 CA LYS A 37 -6.589 0.468 -3.627 1.00 0.00 C ATOM 469 C LYS A 37 -6.344 -0.373 -4.885 1.00 0.00 C ATOM 470 O LYS A 37 -6.065 0.149 -5.946 1.00 0.00 O ATOM 471 CB LYS A 37 -8.083 0.762 -3.496 1.00 0.00 C ATOM 472 CG LYS A 37 -8.483 0.726 -2.019 1.00 0.00 C ATOM 473 CD LYS A 37 -10.009 0.728 -1.904 1.00 0.00 C ATOM 474 CE LYS A 37 -10.431 -0.125 -0.708 1.00 0.00 C ATOM 475 NZ LYS A 37 -10.551 -1.549 -1.129 1.00 0.00 N ATOM 0 H LYS A 37 -5.615 2.050 -4.680 1.00 0.00 H new ATOM 0 HA LYS A 37 -6.246 -0.082 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -8.311 1.739 -3.922 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.660 0.027 -4.058 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.073 -0.164 -1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -8.067 1.588 -1.497 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.374 1.748 -1.784 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.454 0.336 -2.819 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.699 -0.033 0.094 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -11.383 0.230 -0.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.838 -2.129 -0.315 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.265 -1.630 -1.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.633 -1.884 -1.486 1.00 0.00 H new ATOM 489 N PHE A 38 -6.445 -1.671 -4.775 1.00 0.00 N ATOM 490 CA PHE A 38 -6.218 -2.542 -5.966 1.00 0.00 C ATOM 491 C PHE A 38 -7.423 -2.463 -6.902 1.00 0.00 C ATOM 492 O PHE A 38 -8.538 -2.748 -6.513 1.00 0.00 O ATOM 493 CB PHE A 38 -6.052 -3.996 -5.522 1.00 0.00 C ATOM 494 CG PHE A 38 -4.607 -4.273 -5.184 1.00 0.00 C ATOM 495 CD1 PHE A 38 -3.599 -3.949 -6.100 1.00 0.00 C ATOM 496 CD2 PHE A 38 -4.276 -4.862 -3.959 1.00 0.00 C ATOM 497 CE1 PHE A 38 -2.260 -4.214 -5.789 1.00 0.00 C ATOM 498 CE2 PHE A 38 -2.937 -5.126 -3.648 1.00 0.00 C ATOM 499 CZ PHE A 38 -1.929 -4.803 -4.563 1.00 0.00 C ATOM 0 H PHE A 38 -6.675 -2.166 -3.913 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.319 -2.201 -6.480 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.681 -4.193 -4.654 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.383 -4.667 -6.315 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -3.854 -3.495 -7.046 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.054 -5.113 -3.253 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -1.482 -3.964 -6.495 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -2.682 -5.579 -2.701 1.00 0.00 H new ATOM 0 HZ PHE A 38 -0.896 -5.008 -4.324 1.00 0.00 H new ATOM 509 N SER A 39 -7.214 -2.107 -8.140 1.00 0.00 N ATOM 510 CA SER A 39 -8.361 -2.050 -9.084 1.00 0.00 C ATOM 511 C SER A 39 -8.965 -3.450 -9.185 1.00 0.00 C ATOM 512 O SER A 39 -8.548 -4.360 -8.497 1.00 0.00 O ATOM 513 CB SER A 39 -7.885 -1.596 -10.457 1.00 0.00 C ATOM 514 OG SER A 39 -7.160 -0.382 -10.327 1.00 0.00 O ATOM 0 H SER A 39 -6.307 -1.856 -8.534 1.00 0.00 H new ATOM 0 HA SER A 39 -9.106 -1.340 -8.724 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.254 -2.363 -10.907 1.00 0.00 H new ATOM 0 HB3 SER A 39 -8.738 -1.454 -11.121 1.00 0.00 H new ATOM 0 HG SER A 39 -7.127 0.074 -11.194 1.00 0.00 H new ATOM 520 N ARG A 40 -9.935 -3.640 -10.030 1.00 0.00 N ATOM 521 CA ARG A 40 -10.541 -4.987 -10.153 1.00 0.00 C ATOM 522 C ARG A 40 -9.778 -5.786 -11.209 1.00 0.00 C ATOM 523 O ARG A 40 -9.384 -5.260 -12.232 1.00 0.00 O ATOM 524 CB ARG A 40 -12.010 -4.860 -10.562 1.00 0.00 C ATOM 525 CG ARG A 40 -12.113 -4.081 -11.875 1.00 0.00 C ATOM 526 CD ARG A 40 -13.388 -4.492 -12.613 1.00 0.00 C ATOM 527 NE ARG A 40 -14.359 -3.361 -12.603 1.00 0.00 N ATOM 528 CZ ARG A 40 -14.506 -2.618 -13.666 1.00 0.00 C ATOM 529 NH1 ARG A 40 -13.460 -2.244 -14.349 1.00 0.00 N ATOM 530 NH2 ARG A 40 -15.700 -2.249 -14.044 1.00 0.00 N ATOM 0 H ARG A 40 -10.332 -2.923 -10.638 1.00 0.00 H new ATOM 0 HA ARG A 40 -10.484 -5.501 -9.194 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -12.452 -5.849 -10.679 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -12.573 -4.350 -9.780 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -12.125 -3.010 -11.675 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -11.240 -4.279 -12.497 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -13.152 -4.772 -13.639 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -13.829 -5.368 -12.137 1.00 0.00 H new ATOM 0 HE ARG A 40 -14.908 -3.168 -11.766 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -12.528 -2.532 -14.052 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -13.574 -1.663 -15.180 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -16.518 -2.541 -13.509 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -15.815 -1.668 -14.875 1.00 0.00 H new ATOM 544 N ALA A 41 -9.560 -7.051 -10.973 1.00 0.00 N ATOM 545 CA ALA A 41 -8.817 -7.875 -11.967 1.00 0.00 C ATOM 546 C ALA A 41 -9.446 -7.694 -13.346 1.00 0.00 C ATOM 547 O ALA A 41 -10.368 -6.923 -13.524 1.00 0.00 O ATOM 548 CB ALA A 41 -8.877 -9.349 -11.563 1.00 0.00 C ATOM 0 H ALA A 41 -9.864 -7.549 -10.136 1.00 0.00 H new ATOM 0 HA ALA A 41 -7.776 -7.555 -11.998 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.332 -9.949 -12.292 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -8.425 -9.475 -10.579 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -9.917 -9.675 -11.529 1.00 0.00 H new ATOM 554 N GLY A 42 -8.948 -8.388 -14.330 1.00 0.00 N ATOM 555 CA GLY A 42 -9.514 -8.238 -15.693 1.00 0.00 C ATOM 556 C GLY A 42 -9.414 -6.768 -16.102 1.00 0.00 C ATOM 557 O GLY A 42 -10.166 -6.289 -16.927 1.00 0.00 O ATOM 0 H GLY A 42 -8.176 -9.050 -14.247 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.971 -8.865 -16.400 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.553 -8.566 -15.709 1.00 0.00 H new ATOM 561 N LYS A 43 -8.491 -6.044 -15.522 1.00 0.00 N ATOM 562 CA LYS A 43 -8.352 -4.605 -15.874 1.00 0.00 C ATOM 563 C LYS A 43 -7.374 -4.458 -17.043 1.00 0.00 C ATOM 564 O LYS A 43 -6.268 -4.943 -17.005 1.00 0.00 O ATOM 565 CB LYS A 43 -7.843 -3.822 -14.656 1.00 0.00 C ATOM 566 CG LYS A 43 -7.215 -2.497 -15.105 1.00 0.00 C ATOM 567 CD LYS A 43 -8.289 -1.610 -15.735 1.00 0.00 C ATOM 568 CE LYS A 43 -8.399 -0.303 -14.949 1.00 0.00 C ATOM 569 NZ LYS A 43 -9.209 -0.531 -13.720 1.00 0.00 N ATOM 0 H LYS A 43 -7.832 -6.388 -14.824 1.00 0.00 H new ATOM 0 HA LYS A 43 -9.322 -4.206 -16.169 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -8.666 -3.628 -13.969 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.108 -4.416 -14.113 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -6.763 -1.989 -14.253 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -6.417 -2.686 -15.823 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -8.039 -1.401 -16.775 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -9.248 -2.128 -15.736 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -7.406 0.058 -14.681 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.863 0.467 -15.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -9.051 0.249 -13.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -10.217 -0.573 -13.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -8.925 -1.429 -13.278 1.00 0.00 H new ATOM 583 N ILE A 44 -7.768 -3.786 -18.083 1.00 0.00 N ATOM 584 CA ILE A 44 -6.854 -3.632 -19.245 1.00 0.00 C ATOM 585 C ILE A 44 -5.787 -2.582 -18.923 1.00 0.00 C ATOM 586 O ILE A 44 -5.991 -1.393 -19.069 1.00 0.00 O ATOM 587 CB ILE A 44 -7.668 -3.194 -20.460 1.00 0.00 C ATOM 588 CG1 ILE A 44 -6.728 -2.780 -21.595 1.00 0.00 C ATOM 589 CG2 ILE A 44 -8.549 -2.015 -20.066 1.00 0.00 C ATOM 590 CD1 ILE A 44 -6.100 -4.029 -22.216 1.00 0.00 C ATOM 0 H ILE A 44 -8.679 -3.338 -18.180 1.00 0.00 H new ATOM 0 HA ILE A 44 -6.361 -4.580 -19.459 1.00 0.00 H new ATOM 0 HB ILE A 44 -8.290 -4.021 -20.802 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -7.278 -2.221 -22.352 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -5.949 -2.119 -21.214 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -9.135 -1.695 -20.928 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -9.221 -2.316 -19.262 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -7.923 -1.190 -19.726 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -5.430 -3.736 -23.025 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -5.536 -4.569 -21.456 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -6.886 -4.673 -22.611 1.00 0.00 H new ATOM 602 N CYS A 45 -4.644 -3.033 -18.479 1.00 0.00 N ATOM 603 CA CYS A 45 -3.533 -2.103 -18.130 1.00 0.00 C ATOM 604 C CYS A 45 -2.812 -1.663 -19.402 1.00 0.00 C ATOM 605 O CYS A 45 -2.068 -0.702 -19.405 1.00 0.00 O ATOM 606 CB CYS A 45 -2.544 -2.835 -17.224 1.00 0.00 C ATOM 607 SG CYS A 45 -2.086 -4.413 -17.980 1.00 0.00 S ATOM 0 H CYS A 45 -4.431 -4.021 -18.342 1.00 0.00 H new ATOM 0 HA CYS A 45 -3.935 -1.227 -17.620 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -1.656 -2.223 -17.068 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -2.990 -3.005 -16.244 1.00 0.00 H new ATOM 612 N ARG A 46 -3.022 -2.361 -20.481 1.00 0.00 N ATOM 613 CA ARG A 46 -2.341 -1.984 -21.750 1.00 0.00 C ATOM 614 C ARG A 46 -2.762 -2.944 -22.864 1.00 0.00 C ATOM 615 O ARG A 46 -3.033 -4.105 -22.628 1.00 0.00 O ATOM 616 CB ARG A 46 -0.826 -2.069 -21.555 1.00 0.00 C ATOM 617 CG ARG A 46 -0.185 -0.727 -21.910 1.00 0.00 C ATOM 618 CD ARG A 46 1.049 -0.508 -21.034 1.00 0.00 C ATOM 619 NE ARG A 46 1.728 0.756 -21.432 1.00 0.00 N ATOM 620 CZ ARG A 46 2.934 1.009 -21.003 1.00 0.00 C ATOM 621 NH1 ARG A 46 3.113 1.468 -19.795 1.00 0.00 N ATOM 622 NH2 ARG A 46 3.961 0.804 -21.782 1.00 0.00 N ATOM 0 H ARG A 46 -3.634 -3.175 -20.540 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.621 -0.967 -22.023 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -0.597 -2.331 -20.522 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -0.412 -2.858 -22.183 1.00 0.00 H new ATOM 0 HG2 ARG A 46 0.095 -0.712 -22.963 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -0.900 0.082 -21.759 1.00 0.00 H new ATOM 0 HD2 ARG A 46 0.758 -0.461 -19.984 1.00 0.00 H new ATOM 0 HD3 ARG A 46 1.735 -1.349 -21.138 1.00 0.00 H new ATOM 0 HE ARG A 46 1.251 1.423 -22.039 1.00 0.00 H new ATOM 0 HH11 ARG A 46 2.310 1.629 -19.186 1.00 0.00 H new ATOM 0 HH12 ARG A 46 4.056 1.666 -19.459 1.00 0.00 H new ATOM 0 HH21 ARG A 46 3.821 0.446 -22.727 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.904 1.002 -21.446 1.00 0.00 H new ATOM 636 N ILE A 47 -2.814 -2.467 -24.076 1.00 0.00 N ATOM 637 CA ILE A 47 -3.213 -3.345 -25.210 1.00 0.00 C ATOM 638 C ILE A 47 -1.993 -4.124 -25.705 1.00 0.00 C ATOM 639 O ILE A 47 -0.887 -3.622 -25.713 1.00 0.00 O ATOM 640 CB ILE A 47 -3.765 -2.487 -26.350 1.00 0.00 C ATOM 641 CG1 ILE A 47 -4.105 -3.382 -27.542 1.00 0.00 C ATOM 642 CG2 ILE A 47 -2.712 -1.461 -26.775 1.00 0.00 C ATOM 643 CD1 ILE A 47 -5.561 -3.839 -27.441 1.00 0.00 C ATOM 0 H ILE A 47 -2.597 -1.504 -24.331 1.00 0.00 H new ATOM 0 HA ILE A 47 -3.980 -4.043 -24.876 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.663 -1.970 -26.011 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.947 -2.839 -28.474 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -3.442 -4.247 -27.561 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.106 -0.850 -27.587 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -2.464 -0.822 -25.928 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -1.815 -1.979 -27.113 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.802 -4.477 -28.291 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.704 -4.398 -26.516 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.217 -2.968 -27.443 1.00 0.00 H new ATOM 655 N ALA A 48 -2.184 -5.346 -26.117 1.00 0.00 N ATOM 656 CA ALA A 48 -1.034 -6.152 -26.609 1.00 0.00 C ATOM 657 C ALA A 48 -0.382 -5.443 -27.798 1.00 0.00 C ATOM 658 O ALA A 48 -0.670 -4.298 -28.084 1.00 0.00 O ATOM 659 CB ALA A 48 -1.529 -7.532 -27.044 1.00 0.00 C ATOM 0 H ALA A 48 -3.087 -5.821 -26.134 1.00 0.00 H new ATOM 0 HA ALA A 48 -0.301 -6.264 -25.810 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -0.687 -8.123 -27.405 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -1.990 -8.037 -26.195 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.263 -7.420 -27.842 1.00 0.00 H new ATOM 665 N LYS A 49 0.502 -6.111 -28.488 1.00 0.00 N ATOM 666 CA LYS A 49 1.177 -5.470 -29.650 1.00 0.00 C ATOM 667 C LYS A 49 1.493 -6.516 -30.723 1.00 0.00 C ATOM 668 O LYS A 49 2.592 -6.575 -31.237 1.00 0.00 O ATOM 669 CB LYS A 49 2.477 -4.834 -29.180 1.00 0.00 C ATOM 670 CG LYS A 49 2.197 -3.895 -28.006 1.00 0.00 C ATOM 671 CD LYS A 49 3.343 -2.889 -27.871 1.00 0.00 C ATOM 672 CE LYS A 49 4.683 -3.625 -27.941 1.00 0.00 C ATOM 673 NZ LYS A 49 5.781 -2.695 -27.553 1.00 0.00 N ATOM 0 H LYS A 49 0.785 -7.072 -28.297 1.00 0.00 H new ATOM 0 HA LYS A 49 0.516 -4.713 -30.073 1.00 0.00 H new ATOM 0 HB2 LYS A 49 3.183 -5.608 -28.879 1.00 0.00 H new ATOM 0 HB3 LYS A 49 2.939 -4.281 -29.998 1.00 0.00 H new ATOM 0 HG2 LYS A 49 1.255 -3.370 -28.163 1.00 0.00 H new ATOM 0 HG3 LYS A 49 2.092 -4.469 -27.085 1.00 0.00 H new ATOM 0 HD2 LYS A 49 3.283 -2.145 -28.666 1.00 0.00 H new ATOM 0 HD3 LYS A 49 3.260 -2.353 -26.926 1.00 0.00 H new ATOM 0 HE2 LYS A 49 4.671 -4.488 -27.276 1.00 0.00 H new ATOM 0 HE3 LYS A 49 4.851 -4.002 -28.950 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 6.692 -3.194 -27.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 5.796 -1.885 -28.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 5.622 -2.356 -26.583 1.00 0.00 H new ATOM 687 N GLY A 50 0.545 -7.343 -31.069 1.00 0.00 N ATOM 688 CA GLY A 50 0.803 -8.378 -32.108 1.00 0.00 C ATOM 689 C GLY A 50 -0.457 -9.216 -32.317 1.00 0.00 C ATOM 690 O GLY A 50 -1.331 -8.871 -33.087 1.00 0.00 O ATOM 0 H GLY A 50 -0.397 -7.346 -30.677 1.00 0.00 H new ATOM 0 HA2 GLY A 50 1.096 -7.903 -33.044 1.00 0.00 H new ATOM 0 HA3 GLY A 50 1.631 -9.017 -31.802 1.00 0.00 H new ATOM 694 N ASP A 51 -0.551 -10.315 -31.626 1.00 0.00 N ATOM 695 CA ASP A 51 -1.739 -11.191 -31.757 1.00 0.00 C ATOM 696 C ASP A 51 -1.868 -12.034 -30.490 1.00 0.00 C ATOM 697 O ASP A 51 -1.248 -13.070 -30.357 1.00 0.00 O ATOM 698 CB ASP A 51 -1.567 -12.107 -32.963 1.00 0.00 C ATOM 699 CG ASP A 51 -2.629 -11.781 -34.014 1.00 0.00 C ATOM 700 OD1 ASP A 51 -3.750 -12.238 -33.858 1.00 0.00 O ATOM 701 OD2 ASP A 51 -2.305 -11.080 -34.958 1.00 0.00 O ATOM 0 H ASP A 51 0.155 -10.645 -30.968 1.00 0.00 H new ATOM 0 HA ASP A 51 -2.635 -10.585 -31.894 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -0.571 -11.982 -33.388 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -1.654 -13.149 -32.656 1.00 0.00 H new ATOM 706 N TRP A 52 -2.658 -11.594 -29.551 1.00 0.00 N ATOM 707 CA TRP A 52 -2.811 -12.370 -28.287 1.00 0.00 C ATOM 708 C TRP A 52 -3.894 -11.719 -27.422 1.00 0.00 C ATOM 709 O TRP A 52 -4.661 -10.900 -27.885 1.00 0.00 O ATOM 710 CB TRP A 52 -1.480 -12.397 -27.512 1.00 0.00 C ATOM 711 CG TRP A 52 -0.494 -11.436 -28.113 1.00 0.00 C ATOM 712 CD1 TRP A 52 -0.723 -10.120 -28.330 1.00 0.00 C ATOM 713 CD2 TRP A 52 0.865 -11.693 -28.579 1.00 0.00 C ATOM 714 NE1 TRP A 52 0.405 -9.555 -28.892 1.00 0.00 N ATOM 715 CE2 TRP A 52 1.411 -10.480 -29.065 1.00 0.00 C ATOM 716 CE3 TRP A 52 1.671 -12.845 -28.626 1.00 0.00 C ATOM 717 CZ2 TRP A 52 2.705 -10.412 -29.577 1.00 0.00 C ATOM 718 CZ3 TRP A 52 2.976 -12.779 -29.145 1.00 0.00 C ATOM 719 CH2 TRP A 52 3.490 -11.562 -29.618 1.00 0.00 C ATOM 0 H TRP A 52 -3.203 -10.733 -29.603 1.00 0.00 H new ATOM 0 HA TRP A 52 -3.097 -13.393 -28.530 1.00 0.00 H new ATOM 0 HB2 TRP A 52 -1.656 -12.139 -26.468 1.00 0.00 H new ATOM 0 HB3 TRP A 52 -1.066 -13.405 -27.525 1.00 0.00 H new ATOM 0 HD1 TRP A 52 -1.639 -9.596 -28.101 1.00 0.00 H new ATOM 0 HE1 TRP A 52 0.484 -8.571 -29.148 1.00 0.00 H new ATOM 0 HE3 TRP A 52 1.285 -13.785 -28.261 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 3.097 -9.473 -29.940 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.586 -13.670 -29.180 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.494 -11.517 -30.014 1.00 0.00 H new ATOM 730 N ASN A 53 -3.961 -12.079 -26.167 1.00 0.00 N ATOM 731 CA ASN A 53 -4.997 -11.481 -25.275 1.00 0.00 C ATOM 732 C ASN A 53 -4.512 -10.122 -24.766 1.00 0.00 C ATOM 733 O ASN A 53 -3.329 -9.845 -24.733 1.00 0.00 O ATOM 734 CB ASN A 53 -5.244 -12.412 -24.086 1.00 0.00 C ATOM 735 CG ASN A 53 -5.871 -13.717 -24.580 1.00 0.00 C ATOM 736 OD1 ASN A 53 -5.472 -14.789 -24.171 1.00 0.00 O ATOM 737 ND2 ASN A 53 -6.844 -13.671 -25.449 1.00 0.00 N ATOM 0 H ASN A 53 -3.345 -12.759 -25.722 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.924 -11.349 -25.833 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -4.305 -12.619 -23.572 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.903 -11.930 -23.364 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -7.269 -14.535 -25.785 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -7.179 -12.771 -25.792 1.00 0.00 H new ATOM 744 N ASP A 54 -5.418 -9.268 -24.368 1.00 0.00 N ATOM 745 CA ASP A 54 -5.010 -7.927 -23.861 1.00 0.00 C ATOM 746 C ASP A 54 -4.362 -8.074 -22.484 1.00 0.00 C ATOM 747 O ASP A 54 -4.407 -9.124 -21.874 1.00 0.00 O ATOM 748 CB ASP A 54 -6.237 -7.024 -23.753 1.00 0.00 C ATOM 749 CG ASP A 54 -6.177 -5.951 -24.840 1.00 0.00 C ATOM 750 OD1 ASP A 54 -5.370 -6.096 -25.743 1.00 0.00 O ATOM 751 OD2 ASP A 54 -6.941 -5.004 -24.752 1.00 0.00 O ATOM 0 H ASP A 54 -6.423 -9.442 -24.373 1.00 0.00 H new ATOM 0 HA ASP A 54 -4.294 -7.484 -24.553 1.00 0.00 H new ATOM 0 HB2 ASP A 54 -7.147 -7.615 -23.860 1.00 0.00 H new ATOM 0 HB3 ASP A 54 -6.273 -6.558 -22.768 1.00 0.00 H new ATOM 756 N ASP A 55 -3.756 -7.029 -21.992 1.00 0.00 N ATOM 757 CA ASP A 55 -3.103 -7.105 -20.655 1.00 0.00 C ATOM 758 C ASP A 55 -4.143 -6.858 -19.561 1.00 0.00 C ATOM 759 O ASP A 55 -4.680 -5.780 -19.437 1.00 0.00 O ATOM 760 CB ASP A 55 -2.008 -6.051 -20.567 1.00 0.00 C ATOM 761 CG ASP A 55 -1.051 -6.205 -21.750 1.00 0.00 C ATOM 762 OD1 ASP A 55 -1.525 -6.205 -22.874 1.00 0.00 O ATOM 763 OD2 ASP A 55 0.140 -6.320 -21.512 1.00 0.00 O ATOM 0 H ASP A 55 -3.685 -6.125 -22.459 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.667 -8.095 -20.519 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -2.448 -5.054 -20.570 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -1.463 -6.156 -19.629 1.00 0.00 H new ATOM 768 N ARG A 56 -4.427 -7.852 -18.764 1.00 0.00 N ATOM 769 CA ARG A 56 -5.429 -7.681 -17.675 1.00 0.00 C ATOM 770 C ARG A 56 -4.712 -7.709 -16.324 1.00 0.00 C ATOM 771 O ARG A 56 -3.790 -8.474 -16.119 1.00 0.00 O ATOM 772 CB ARG A 56 -6.439 -8.820 -17.727 1.00 0.00 C ATOM 773 CG ARG A 56 -6.835 -9.105 -19.179 1.00 0.00 C ATOM 774 CD ARG A 56 -8.225 -8.529 -19.449 1.00 0.00 C ATOM 775 NE ARG A 56 -8.385 -8.285 -20.910 1.00 0.00 N ATOM 776 CZ ARG A 56 -9.338 -8.885 -21.571 1.00 0.00 C ATOM 777 NH1 ARG A 56 -9.570 -10.153 -21.373 1.00 0.00 N ATOM 778 NH2 ARG A 56 -10.056 -8.216 -22.430 1.00 0.00 N ATOM 0 H ARG A 56 -4.006 -8.779 -18.821 1.00 0.00 H new ATOM 0 HA ARG A 56 -5.946 -6.730 -17.802 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -6.013 -9.716 -17.275 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -7.323 -8.560 -17.145 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.108 -8.662 -19.859 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.832 -10.179 -19.364 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -8.991 -9.220 -19.099 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -8.359 -7.599 -18.897 1.00 0.00 H new ATOM 0 HE ARG A 56 -7.750 -7.650 -21.394 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -9.007 -10.676 -20.702 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -10.314 -10.622 -21.889 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -9.873 -7.225 -22.585 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -10.801 -8.684 -22.947 1.00 0.00 H new ATOM 792 N CYS A 57 -5.135 -6.900 -15.394 1.00 0.00 N ATOM 793 CA CYS A 57 -4.482 -6.907 -14.060 1.00 0.00 C ATOM 794 C CYS A 57 -5.227 -7.898 -13.178 1.00 0.00 C ATOM 795 O CYS A 57 -6.399 -8.154 -13.385 1.00 0.00 O ATOM 796 CB CYS A 57 -4.555 -5.517 -13.426 1.00 0.00 C ATOM 797 SG CYS A 57 -3.373 -4.413 -14.232 1.00 0.00 S ATOM 0 H CYS A 57 -5.902 -6.237 -15.501 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.434 -7.188 -14.163 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -5.564 -5.116 -13.522 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -4.337 -5.582 -12.360 1.00 0.00 H new ATOM 802 N THR A 58 -4.560 -8.456 -12.204 1.00 0.00 N ATOM 803 CA THR A 58 -5.224 -9.437 -11.302 1.00 0.00 C ATOM 804 C THR A 58 -6.102 -8.692 -10.294 1.00 0.00 C ATOM 805 O THR A 58 -6.157 -7.479 -10.281 1.00 0.00 O ATOM 806 CB THR A 58 -4.153 -10.241 -10.560 1.00 0.00 C ATOM 807 OG1 THR A 58 -3.724 -9.514 -9.418 1.00 0.00 O ATOM 808 CG2 THR A 58 -2.962 -10.482 -11.489 1.00 0.00 C ATOM 0 H THR A 58 -3.579 -8.273 -11.994 1.00 0.00 H new ATOM 0 HA THR A 58 -5.847 -10.113 -11.888 1.00 0.00 H new ATOM 0 HB THR A 58 -4.568 -11.199 -10.247 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.040 -10.028 -8.941 1.00 0.00 H new ATOM 0 HG21 THR A 58 -2.199 -11.054 -10.961 1.00 0.00 H new ATOM 0 HG22 THR A 58 -3.292 -11.039 -12.366 1.00 0.00 H new ATOM 0 HG23 THR A 58 -2.545 -9.525 -11.802 1.00 0.00 H new ATOM 816 N GLY A 59 -6.792 -9.411 -9.448 1.00 0.00 N ATOM 817 CA GLY A 59 -7.668 -8.744 -8.443 1.00 0.00 C ATOM 818 C GLY A 59 -6.812 -8.166 -7.315 1.00 0.00 C ATOM 819 O GLY A 59 -7.290 -7.432 -6.473 1.00 0.00 O ATOM 0 H GLY A 59 -6.786 -10.430 -9.410 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -8.244 -7.950 -8.918 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.384 -9.459 -8.039 1.00 0.00 H new ATOM 823 N GLN A 60 -5.549 -8.489 -7.291 1.00 0.00 N ATOM 824 CA GLN A 60 -4.661 -7.960 -6.218 1.00 0.00 C ATOM 825 C GLN A 60 -3.365 -7.437 -6.840 1.00 0.00 C ATOM 826 O GLN A 60 -2.301 -7.543 -6.263 1.00 0.00 O ATOM 827 CB GLN A 60 -4.335 -9.078 -5.228 1.00 0.00 C ATOM 828 CG GLN A 60 -5.635 -9.720 -4.739 1.00 0.00 C ATOM 829 CD GLN A 60 -5.349 -11.140 -4.247 1.00 0.00 C ATOM 830 OE1 GLN A 60 -5.352 -11.396 -3.060 1.00 0.00 O ATOM 831 NE2 GLN A 60 -5.101 -12.080 -5.117 1.00 0.00 N ATOM 0 H GLN A 60 -5.092 -9.098 -7.970 1.00 0.00 H new ATOM 0 HA GLN A 60 -5.167 -7.148 -5.696 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -3.703 -9.828 -5.704 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -3.774 -8.678 -4.383 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -6.067 -9.125 -3.934 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.367 -9.744 -5.546 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -5.099 -11.864 -6.114 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -4.910 -13.030 -4.800 1.00 0.00 H new ATOM 840 N SER A 61 -3.446 -6.874 -8.014 1.00 0.00 N ATOM 841 CA SER A 61 -2.219 -6.345 -8.671 1.00 0.00 C ATOM 842 C SER A 61 -2.348 -4.831 -8.847 1.00 0.00 C ATOM 843 O SER A 61 -3.427 -4.312 -9.059 1.00 0.00 O ATOM 844 CB SER A 61 -2.047 -7.007 -10.038 1.00 0.00 C ATOM 845 OG SER A 61 -0.974 -6.384 -10.732 1.00 0.00 O ATOM 0 H SER A 61 -4.308 -6.758 -8.546 1.00 0.00 H new ATOM 0 HA SER A 61 -1.350 -6.565 -8.051 1.00 0.00 H new ATOM 0 HB2 SER A 61 -1.847 -8.072 -9.916 1.00 0.00 H new ATOM 0 HB3 SER A 61 -2.968 -6.920 -10.615 1.00 0.00 H new ATOM 0 HG SER A 61 -1.331 -5.718 -11.356 1.00 0.00 H new ATOM 851 N ALA A 62 -1.259 -4.117 -8.760 1.00 0.00 N ATOM 852 CA ALA A 62 -1.325 -2.637 -8.922 1.00 0.00 C ATOM 853 C ALA A 62 -0.584 -2.229 -10.195 1.00 0.00 C ATOM 854 O ALA A 62 -0.917 -1.250 -10.833 1.00 0.00 O ATOM 855 CB ALA A 62 -0.668 -1.960 -7.718 1.00 0.00 C ATOM 0 H ALA A 62 -0.328 -4.494 -8.584 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.368 -2.328 -8.991 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.717 -0.878 -7.838 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -1.193 -2.248 -6.807 1.00 0.00 H new ATOM 0 HB3 ALA A 62 0.375 -2.271 -7.650 1.00 0.00 H new ATOM 861 N ASP A 63 0.421 -2.971 -10.570 1.00 0.00 N ATOM 862 CA ASP A 63 1.184 -2.624 -11.802 1.00 0.00 C ATOM 863 C ASP A 63 0.766 -3.559 -12.936 1.00 0.00 C ATOM 864 O ASP A 63 -0.091 -4.404 -12.773 1.00 0.00 O ATOM 865 CB ASP A 63 2.683 -2.771 -11.547 1.00 0.00 C ATOM 866 CG ASP A 63 2.983 -2.594 -10.056 1.00 0.00 C ATOM 867 OD1 ASP A 63 2.887 -1.473 -9.581 1.00 0.00 O ATOM 868 OD2 ASP A 63 3.303 -3.580 -9.414 1.00 0.00 O ATOM 0 H ASP A 63 0.747 -3.802 -10.077 1.00 0.00 H new ATOM 0 HA ASP A 63 0.969 -1.592 -12.078 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.022 -3.752 -11.880 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.233 -2.030 -12.127 1.00 0.00 H new ATOM 873 N CYS A 64 1.362 -3.416 -14.087 1.00 0.00 N ATOM 874 CA CYS A 64 0.992 -4.298 -15.227 1.00 0.00 C ATOM 875 C CYS A 64 2.252 -4.890 -15.848 1.00 0.00 C ATOM 876 O CYS A 64 3.039 -4.188 -16.452 1.00 0.00 O ATOM 877 CB CYS A 64 0.225 -3.491 -16.269 1.00 0.00 C ATOM 878 SG CYS A 64 -0.087 -4.523 -17.721 1.00 0.00 S ATOM 0 H CYS A 64 2.088 -2.728 -14.287 1.00 0.00 H new ATOM 0 HA CYS A 64 0.359 -5.109 -14.868 1.00 0.00 H new ATOM 0 HB2 CYS A 64 -0.718 -3.139 -15.850 1.00 0.00 H new ATOM 0 HB3 CYS A 64 0.797 -2.608 -16.553 1.00 0.00 H new ATOM 883 N PRO A 65 2.404 -6.174 -15.669 1.00 0.00 N ATOM 884 CA PRO A 65 3.556 -6.917 -16.184 1.00 0.00 C ATOM 885 C PRO A 65 3.359 -7.267 -17.663 1.00 0.00 C ATOM 886 O PRO A 65 2.585 -6.643 -18.362 1.00 0.00 O ATOM 887 CB PRO A 65 3.566 -8.179 -15.322 1.00 0.00 C ATOM 888 CG PRO A 65 2.137 -8.359 -14.764 1.00 0.00 C ATOM 889 CD PRO A 65 1.432 -7.009 -14.927 1.00 0.00 C ATOM 0 HA PRO A 65 4.489 -6.356 -16.133 1.00 0.00 H new ATOM 0 HB2 PRO A 65 3.861 -9.046 -15.912 1.00 0.00 H new ATOM 0 HB3 PRO A 65 4.288 -8.085 -14.510 1.00 0.00 H new ATOM 0 HG2 PRO A 65 1.605 -9.142 -15.305 1.00 0.00 H new ATOM 0 HG3 PRO A 65 2.165 -8.658 -13.716 1.00 0.00 H new ATOM 0 HD2 PRO A 65 0.496 -7.113 -15.476 1.00 0.00 H new ATOM 0 HD3 PRO A 65 1.187 -6.569 -13.960 1.00 0.00 H new ATOM 897 N ARG A 66 4.052 -8.265 -18.140 1.00 0.00 N ATOM 898 CA ARG A 66 3.911 -8.666 -19.562 1.00 0.00 C ATOM 899 C ARG A 66 3.843 -10.192 -19.651 1.00 0.00 C ATOM 900 O ARG A 66 3.697 -10.873 -18.656 1.00 0.00 O ATOM 901 CB ARG A 66 5.115 -8.161 -20.361 1.00 0.00 C ATOM 902 CG ARG A 66 4.949 -6.668 -20.649 1.00 0.00 C ATOM 903 CD ARG A 66 5.403 -6.369 -22.078 1.00 0.00 C ATOM 904 NE ARG A 66 4.221 -6.002 -22.910 1.00 0.00 N ATOM 905 CZ ARG A 66 4.103 -6.475 -24.120 1.00 0.00 C ATOM 906 NH1 ARG A 66 5.161 -6.884 -24.765 1.00 0.00 N ATOM 907 NH2 ARG A 66 2.928 -6.536 -24.686 1.00 0.00 N ATOM 0 H ARG A 66 4.714 -8.822 -17.599 1.00 0.00 H new ATOM 0 HA ARG A 66 2.999 -8.233 -19.974 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.034 -8.334 -19.801 1.00 0.00 H new ATOM 0 HB3 ARG A 66 5.202 -8.715 -21.296 1.00 0.00 H new ATOM 0 HG2 ARG A 66 3.907 -6.376 -20.519 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.535 -6.083 -19.940 1.00 0.00 H new ATOM 0 HD2 ARG A 66 6.128 -5.555 -22.078 1.00 0.00 H new ATOM 0 HD3 ARG A 66 5.903 -7.240 -22.502 1.00 0.00 H new ATOM 0 HE ARG A 66 3.505 -5.381 -22.533 1.00 0.00 H new ATOM 0 HH11 ARG A 66 6.079 -6.834 -24.323 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.070 -7.254 -25.711 1.00 0.00 H new ATOM 0 HH21 ARG A 66 2.102 -6.214 -24.182 1.00 0.00 H new ATOM 0 HH22 ARG A 66 2.836 -6.906 -25.632 1.00 0.00 H new ATOM 921 N TYR A 67 3.946 -10.735 -20.834 1.00 0.00 N ATOM 922 CA TYR A 67 3.888 -12.217 -20.982 1.00 0.00 C ATOM 923 C TYR A 67 4.354 -12.607 -22.386 1.00 0.00 C ATOM 924 O TYR A 67 5.004 -13.615 -22.576 1.00 0.00 O ATOM 925 CB TYR A 67 2.456 -12.731 -20.765 1.00 0.00 C ATOM 926 CG TYR A 67 1.538 -11.598 -20.362 1.00 0.00 C ATOM 927 CD1 TYR A 67 1.276 -10.556 -21.260 1.00 0.00 C ATOM 928 CD2 TYR A 67 0.953 -11.591 -19.090 1.00 0.00 C ATOM 929 CE1 TYR A 67 0.430 -9.506 -20.885 1.00 0.00 C ATOM 930 CE2 TYR A 67 0.105 -10.542 -18.716 1.00 0.00 C ATOM 931 CZ TYR A 67 -0.157 -9.499 -19.613 1.00 0.00 C ATOM 932 OH TYR A 67 -0.991 -8.464 -19.245 1.00 0.00 O ATOM 0 H TYR A 67 4.068 -10.216 -21.704 1.00 0.00 H new ATOM 0 HA TYR A 67 4.539 -12.665 -20.232 1.00 0.00 H new ATOM 0 HB2 TYR A 67 2.088 -13.196 -21.680 1.00 0.00 H new ATOM 0 HB3 TYR A 67 2.453 -13.500 -19.993 1.00 0.00 H new ATOM 0 HD1 TYR A 67 1.727 -10.563 -22.242 1.00 0.00 H new ATOM 0 HD2 TYR A 67 1.156 -12.395 -18.398 1.00 0.00 H new ATOM 0 HE1 TYR A 67 0.230 -8.701 -21.576 1.00 0.00 H new ATOM 0 HE2 TYR A 67 -0.347 -10.537 -17.735 1.00 0.00 H new ATOM 0 HH TYR A 67 -1.314 -8.613 -18.332 1.00 0.00 H new ATOM 942 N HIS A 68 4.029 -11.817 -23.371 1.00 0.00 N ATOM 943 CA HIS A 68 4.456 -12.146 -24.760 1.00 0.00 C ATOM 944 C HIS A 68 4.933 -10.873 -25.461 1.00 0.00 C ATOM 945 O HIS A 68 4.351 -9.830 -25.212 1.00 0.00 O ATOM 946 CB HIS A 68 3.276 -12.742 -25.531 1.00 0.00 C ATOM 947 CG HIS A 68 3.321 -14.243 -25.443 1.00 0.00 C ATOM 948 ND1 HIS A 68 2.285 -14.982 -24.896 1.00 0.00 N ATOM 949 CD2 HIS A 68 4.270 -15.158 -25.831 1.00 0.00 C ATOM 950 CE1 HIS A 68 2.630 -16.281 -24.969 1.00 0.00 C ATOM 951 NE2 HIS A 68 3.831 -16.444 -25.531 1.00 0.00 N ATOM 952 OXT HIS A 68 5.872 -10.963 -26.236 1.00 0.00 O ATOM 0 H HIS A 68 3.487 -10.958 -23.275 1.00 0.00 H new ATOM 0 HA HIS A 68 5.270 -12.870 -24.727 1.00 0.00 H new ATOM 0 HB2 HIS A 68 2.336 -12.372 -25.121 1.00 0.00 H new ATOM 0 HB3 HIS A 68 3.314 -12.428 -26.574 1.00 0.00 H new ATOM 0 HD2 HIS A 68 5.213 -14.916 -26.298 1.00 0.00 H new ATOM 0 HE1 HIS A 68 2.011 -17.093 -24.616 1.00 0.00 H new ATOM 0 HE2 HIS A 68 4.321 -17.322 -25.703 1.00 0.00 H new