USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 326 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 31 GLN : amide:sc= -2.46 K(o=-5.2,f=-12!) USER MOD Set 1.2: A 35 HIS : no HD1:sc= -2.74 K(o=-5.2,f=-6.4!) USER MOD Single : A 8 HIS : no HD1:sc= -0.214 X(o=-0.21,f=-0.71) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 CYS SG : rot 77:sc= -0.774 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= -0.0765 K(o=-0.077,f=-1.5!) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 3.108 -2.367 -4.792 1.00 0.00 N ATOM 98 CA LEU A 7 2.821 -2.552 -3.374 1.00 0.00 C ATOM 99 C LEU A 7 3.172 -3.967 -2.927 1.00 0.00 C ATOM 100 O LEU A 7 3.908 -4.159 -1.958 1.00 0.00 O ATOM 101 CB LEU A 7 1.345 -2.267 -3.091 1.00 0.00 C ATOM 102 CG LEU A 7 0.917 -0.801 -3.166 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.599 -0.687 -3.181 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.501 -0.015 -2.000 1.00 0.00 C ATOM 0 HA LEU A 7 3.435 -1.850 -2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.744 -2.837 -3.799 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.107 -2.643 -2.096 1.00 0.00 H new ATOM 0 HG LEU A 7 1.302 -0.377 -4.094 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.884 0.364 -3.235 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -0.995 -1.215 -4.048 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.006 -1.128 -2.271 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.186 1.026 -2.069 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.146 -0.440 -1.061 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.589 -0.068 -2.034 1.00 0.00 H new ATOM 116 N HIS A 8 2.644 -4.956 -3.641 1.00 0.00 N ATOM 117 CA HIS A 8 2.904 -6.355 -3.320 1.00 0.00 C ATOM 118 C HIS A 8 4.380 -6.574 -3.003 1.00 0.00 C ATOM 119 O HIS A 8 4.729 -7.078 -1.935 1.00 0.00 O ATOM 120 CB HIS A 8 2.482 -7.254 -4.482 1.00 0.00 C ATOM 121 CG HIS A 8 1.136 -6.913 -5.044 1.00 0.00 C ATOM 122 ND1 HIS A 8 0.965 -6.122 -6.161 1.00 0.00 N ATOM 123 CD2 HIS A 8 -0.107 -7.263 -4.639 1.00 0.00 C ATOM 124 CE1 HIS A 8 -0.325 -5.998 -6.417 1.00 0.00 C ATOM 125 NE2 HIS A 8 -0.998 -6.682 -5.508 1.00 0.00 N ATOM 0 H HIS A 8 2.033 -4.815 -4.446 1.00 0.00 H new ATOM 0 HA HIS A 8 2.318 -6.615 -2.438 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.227 -7.183 -5.275 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.474 -8.290 -4.145 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.353 -7.884 -3.790 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.756 -5.434 -7.231 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.013 -6.765 -5.460 1.00 0.00 H new ATOM 133 N LYS A 9 5.244 -6.193 -3.937 1.00 0.00 N ATOM 134 CA LYS A 9 6.683 -6.346 -3.758 1.00 0.00 C ATOM 135 C LYS A 9 7.097 -5.975 -2.338 1.00 0.00 C ATOM 136 O LYS A 9 7.757 -6.754 -1.649 1.00 0.00 O ATOM 137 CB LYS A 9 7.439 -5.477 -4.765 1.00 0.00 C ATOM 138 CG LYS A 9 7.523 -6.087 -6.153 1.00 0.00 C ATOM 139 CD LYS A 9 8.470 -7.275 -6.184 1.00 0.00 C ATOM 140 CE LYS A 9 8.435 -7.981 -7.531 1.00 0.00 C ATOM 141 NZ LYS A 9 9.597 -8.894 -7.708 1.00 0.00 N ATOM 0 H LYS A 9 4.972 -5.775 -4.827 1.00 0.00 H new ATOM 0 HA LYS A 9 6.936 -7.392 -3.930 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.949 -4.506 -4.833 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.448 -5.300 -4.394 1.00 0.00 H new ATOM 0 HG2 LYS A 9 6.530 -6.404 -6.473 1.00 0.00 H new ATOM 0 HG3 LYS A 9 7.861 -5.332 -6.863 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.485 -6.938 -5.975 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.199 -7.978 -5.396 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.509 -8.550 -7.619 1.00 0.00 H new ATOM 0 HE3 LYS A 9 8.431 -7.239 -8.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 9.537 -9.356 -8.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.480 -8.348 -7.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.587 -9.617 -6.961 1.00 0.00 H new ATOM 155 N LEU A 10 6.705 -4.782 -1.905 1.00 0.00 N ATOM 156 CA LEU A 10 7.035 -4.307 -0.565 1.00 0.00 C ATOM 157 C LEU A 10 6.809 -5.403 0.471 1.00 0.00 C ATOM 158 O LEU A 10 5.745 -6.022 0.515 1.00 0.00 O ATOM 159 CB LEU A 10 6.193 -3.078 -0.217 1.00 0.00 C ATOM 160 CG LEU A 10 6.396 -1.851 -1.106 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.327 -0.806 -0.827 1.00 0.00 C ATOM 162 CD2 LEU A 10 7.785 -1.266 -0.897 1.00 0.00 C ATOM 0 H LEU A 10 6.158 -4.125 -2.462 1.00 0.00 H new ATOM 0 HA LEU A 10 8.090 -4.032 -0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.141 -3.360 -0.257 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.408 -2.795 0.813 1.00 0.00 H new ATOM 0 HG LEU A 10 6.307 -2.161 -2.147 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.488 0.060 -1.469 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.343 -1.229 -1.029 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.383 -0.498 0.217 1.00 0.00 H new ATOM 0 HD21 LEU A 10 7.912 -0.393 -1.538 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.902 -0.971 0.146 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.537 -2.014 -1.149 1.00 0.00 H new ATOM 174 N LYS A 11 7.815 -5.637 1.306 1.00 0.00 N ATOM 175 CA LYS A 11 7.727 -6.656 2.346 1.00 0.00 C ATOM 176 C LYS A 11 6.720 -6.252 3.418 1.00 0.00 C ATOM 177 O LYS A 11 6.179 -5.146 3.392 1.00 0.00 O ATOM 178 CB LYS A 11 9.100 -6.886 2.981 1.00 0.00 C ATOM 179 CG LYS A 11 10.038 -7.713 2.118 1.00 0.00 C ATOM 180 CD LYS A 11 9.737 -9.198 2.232 1.00 0.00 C ATOM 181 CE LYS A 11 10.158 -9.750 3.585 1.00 0.00 C ATOM 182 NZ LYS A 11 10.117 -11.238 3.615 1.00 0.00 N ATOM 0 H LYS A 11 8.702 -5.134 1.283 1.00 0.00 H new ATOM 0 HA LYS A 11 7.388 -7.583 1.884 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.563 -5.921 3.185 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.968 -7.385 3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.946 -7.401 1.078 1.00 0.00 H new ATOM 0 HG3 LYS A 11 11.069 -7.526 2.417 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.670 -9.366 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.257 -9.737 1.440 1.00 0.00 H new ATOM 0 HE2 LYS A 11 11.167 -9.410 3.818 1.00 0.00 H new ATOM 0 HE3 LYS A 11 9.501 -9.353 4.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 10.411 -11.575 4.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 9.149 -11.563 3.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.763 -11.618 2.894 1.00 0.00 H new ATOM 196 N LEU A 12 6.474 -7.155 4.361 1.00 0.00 N ATOM 197 CA LEU A 12 5.533 -6.892 5.445 1.00 0.00 C ATOM 198 C LEU A 12 5.929 -5.639 6.218 1.00 0.00 C ATOM 199 O LEU A 12 5.081 -4.816 6.563 1.00 0.00 O ATOM 200 CB LEU A 12 5.468 -8.091 6.392 1.00 0.00 C ATOM 201 CG LEU A 12 4.243 -8.161 7.305 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.984 -8.410 6.489 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.422 -9.245 8.357 1.00 0.00 C ATOM 0 H LEU A 12 6.913 -8.075 4.397 1.00 0.00 H new ATOM 0 HA LEU A 12 4.548 -6.729 5.007 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.504 -9.002 5.795 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.361 -8.084 7.016 1.00 0.00 H new ATOM 0 HG LEU A 12 4.138 -7.203 7.815 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.122 -8.457 7.155 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.847 -7.598 5.775 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.079 -9.354 5.952 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.541 -9.280 8.997 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.553 -10.210 7.867 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.301 -9.023 8.962 1.00 0.00 H new ATOM 215 N ALA A 13 7.223 -5.500 6.486 1.00 0.00 N ATOM 216 CA ALA A 13 7.733 -4.345 7.215 1.00 0.00 C ATOM 217 C ALA A 13 7.509 -3.057 6.429 1.00 0.00 C ATOM 218 O ALA A 13 7.152 -2.026 6.999 1.00 0.00 O ATOM 219 CB ALA A 13 9.211 -4.526 7.525 1.00 0.00 C ATOM 0 H ALA A 13 7.938 -6.173 6.209 1.00 0.00 H new ATOM 0 HA ALA A 13 7.184 -4.268 8.153 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.578 -3.656 8.069 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.348 -5.419 8.134 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.768 -4.633 6.594 1.00 0.00 H new ATOM 225 N GLU A 14 7.721 -3.125 5.119 1.00 0.00 N ATOM 226 CA GLU A 14 7.544 -1.963 4.256 1.00 0.00 C ATOM 227 C GLU A 14 6.081 -1.528 4.222 1.00 0.00 C ATOM 228 O GLU A 14 5.773 -0.338 4.300 1.00 0.00 O ATOM 229 CB GLU A 14 8.027 -2.274 2.838 1.00 0.00 C ATOM 230 CG GLU A 14 9.510 -2.018 2.631 1.00 0.00 C ATOM 231 CD GLU A 14 9.827 -0.548 2.433 1.00 0.00 C ATOM 232 OE1 GLU A 14 9.997 0.164 3.444 1.00 0.00 O ATOM 233 OE2 GLU A 14 9.904 -0.111 1.265 1.00 0.00 O ATOM 0 H GLU A 14 8.015 -3.972 4.632 1.00 0.00 H new ATOM 0 HA GLU A 14 8.139 -1.146 4.664 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.812 -3.318 2.611 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.460 -1.670 2.129 1.00 0.00 H new ATOM 0 HG2 GLU A 14 10.063 -2.392 3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.854 -2.580 1.763 1.00 0.00 H new ATOM 240 N LEU A 15 5.184 -2.501 4.106 1.00 0.00 N ATOM 241 CA LEU A 15 3.753 -2.221 4.062 1.00 0.00 C ATOM 242 C LEU A 15 3.281 -1.591 5.368 1.00 0.00 C ATOM 243 O LEU A 15 2.583 -0.577 5.365 1.00 0.00 O ATOM 244 CB LEU A 15 2.970 -3.506 3.789 1.00 0.00 C ATOM 245 CG LEU A 15 3.281 -4.215 2.471 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.713 -5.626 2.476 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.731 -3.421 1.295 1.00 0.00 C ATOM 0 H LEU A 15 5.422 -3.491 4.041 1.00 0.00 H new ATOM 0 HA LEU A 15 3.571 -1.514 3.253 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.158 -4.203 4.606 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.906 -3.270 3.809 1.00 0.00 H new ATOM 0 HG LEU A 15 4.364 -4.282 2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.944 -6.115 1.530 1.00 0.00 H new ATOM 0 HD12 LEU A 15 3.155 -6.193 3.295 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.632 -5.583 2.607 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.962 -3.941 0.365 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.650 -3.322 1.397 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.186 -2.431 1.280 1.00 0.00 H new ATOM 259 N LYS A 16 3.667 -2.198 6.485 1.00 0.00 N ATOM 260 CA LYS A 16 3.287 -1.696 7.800 1.00 0.00 C ATOM 261 C LYS A 16 3.769 -0.262 7.995 1.00 0.00 C ATOM 262 O LYS A 16 3.048 0.575 8.537 1.00 0.00 O ATOM 263 CB LYS A 16 3.864 -2.594 8.897 1.00 0.00 C ATOM 264 CG LYS A 16 3.044 -3.846 9.153 1.00 0.00 C ATOM 265 CD LYS A 16 3.393 -4.478 10.490 1.00 0.00 C ATOM 266 CE LYS A 16 2.224 -5.270 11.055 1.00 0.00 C ATOM 267 NZ LYS A 16 2.635 -6.122 12.205 1.00 0.00 N ATOM 0 H LYS A 16 4.243 -3.039 6.506 1.00 0.00 H new ATOM 0 HA LYS A 16 2.199 -1.706 7.865 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.878 -2.884 8.621 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.937 -2.022 9.822 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.983 -3.597 9.133 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.218 -4.566 8.353 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.254 -5.135 10.369 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.682 -3.700 11.197 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.440 -4.583 11.374 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.798 -5.898 10.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.810 -6.645 12.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.365 -6.795 11.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 3.018 -5.521 12.963 1.00 0.00 H new ATOM 281 N GLN A 17 4.990 0.013 7.550 1.00 0.00 N ATOM 282 CA GLN A 17 5.566 1.346 7.676 1.00 0.00 C ATOM 283 C GLN A 17 4.727 2.375 6.925 1.00 0.00 C ATOM 284 O GLN A 17 4.436 3.451 7.446 1.00 0.00 O ATOM 285 CB GLN A 17 7.001 1.357 7.146 1.00 0.00 C ATOM 286 CG GLN A 17 7.658 2.727 7.195 1.00 0.00 C ATOM 287 CD GLN A 17 9.115 2.691 6.777 1.00 0.00 C ATOM 288 OE1 GLN A 17 10.009 2.559 7.613 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.361 2.808 5.478 1.00 0.00 N ATOM 0 H GLN A 17 5.600 -0.669 7.099 1.00 0.00 H new ATOM 0 HA GLN A 17 5.574 1.612 8.733 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.599 0.655 7.727 1.00 0.00 H new ATOM 0 HB3 GLN A 17 7.002 1.000 6.116 1.00 0.00 H new ATOM 0 HG2 GLN A 17 7.114 3.410 6.543 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.584 3.125 8.207 1.00 0.00 H new ATOM 0 HE21 GLN A 17 8.589 2.916 4.820 1.00 0.00 H new ATOM 0 HE22 GLN A 17 10.322 2.790 5.137 1.00 0.00 H new ATOM 298 N GLU A 18 4.342 2.036 5.698 1.00 0.00 N ATOM 299 CA GLU A 18 3.537 2.931 4.876 1.00 0.00 C ATOM 300 C GLU A 18 2.190 3.212 5.536 1.00 0.00 C ATOM 301 O GLU A 18 1.750 4.360 5.609 1.00 0.00 O ATOM 302 CB GLU A 18 3.321 2.328 3.487 1.00 0.00 C ATOM 303 CG GLU A 18 4.606 2.145 2.696 1.00 0.00 C ATOM 304 CD GLU A 18 5.204 3.463 2.242 1.00 0.00 C ATOM 305 OE1 GLU A 18 5.776 4.179 3.089 1.00 0.00 O ATOM 306 OE2 GLU A 18 5.099 3.777 1.037 1.00 0.00 O ATOM 0 H GLU A 18 4.575 1.149 5.252 1.00 0.00 H new ATOM 0 HA GLU A 18 4.076 3.873 4.775 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.828 1.361 3.592 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.645 2.970 2.922 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.333 1.612 3.309 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.406 1.521 1.825 1.00 0.00 H new ATOM 313 N CYS A 19 1.541 2.157 6.014 1.00 0.00 N ATOM 314 CA CYS A 19 0.243 2.288 6.666 1.00 0.00 C ATOM 315 C CYS A 19 0.368 3.065 7.973 1.00 0.00 C ATOM 316 O CYS A 19 -0.510 3.855 8.325 1.00 0.00 O ATOM 317 CB CYS A 19 -0.359 0.908 6.935 1.00 0.00 C ATOM 318 SG CYS A 19 -0.794 -0.011 5.440 1.00 0.00 S ATOM 0 H CYS A 19 1.892 1.201 5.962 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.418 2.840 5.997 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.352 0.320 7.516 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.252 1.026 7.549 1.00 0.00 H new ATOM 0 HG CYS A 19 0.284 -0.501 4.903 1.00 0.00 H new ATOM 324 N LEU A 20 1.462 2.835 8.690 1.00 0.00 N ATOM 325 CA LEU A 20 1.702 3.512 9.960 1.00 0.00 C ATOM 326 C LEU A 20 1.790 5.022 9.764 1.00 0.00 C ATOM 327 O LEU A 20 1.204 5.791 10.524 1.00 0.00 O ATOM 328 CB LEU A 20 2.991 2.993 10.601 1.00 0.00 C ATOM 329 CG LEU A 20 3.036 3.017 12.129 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.115 2.078 12.646 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.272 4.433 12.634 1.00 0.00 C ATOM 0 H LEU A 20 2.198 2.185 8.414 1.00 0.00 H new ATOM 0 HA LEU A 20 0.863 3.299 10.622 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.151 1.967 10.269 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.825 3.585 10.223 1.00 0.00 H new ATOM 0 HG LEU A 20 2.073 2.674 12.507 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.132 2.108 13.735 1.00 0.00 H new ATOM 0 HD12 LEU A 20 3.902 1.062 12.315 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.085 2.390 12.259 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.301 4.431 13.724 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.221 4.804 12.247 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.463 5.080 12.294 1.00 0.00 H new ATOM 343 N ALA A 21 2.524 5.438 8.737 1.00 0.00 N ATOM 344 CA ALA A 21 2.685 6.856 8.439 1.00 0.00 C ATOM 345 C ALA A 21 1.362 7.479 8.007 1.00 0.00 C ATOM 346 O ALA A 21 1.053 8.616 8.366 1.00 0.00 O ATOM 347 CB ALA A 21 3.740 7.052 7.360 1.00 0.00 C ATOM 0 H ALA A 21 3.016 4.814 8.098 1.00 0.00 H new ATOM 0 HA ALA A 21 3.014 7.358 9.349 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.850 8.115 7.147 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.693 6.651 7.706 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.434 6.530 6.453 1.00 0.00 H new ATOM 353 N ARG A 22 0.584 6.729 7.233 1.00 0.00 N ATOM 354 CA ARG A 22 -0.705 7.209 6.751 1.00 0.00 C ATOM 355 C ARG A 22 -1.718 7.286 7.890 1.00 0.00 C ATOM 356 O ARG A 22 -2.621 8.121 7.876 1.00 0.00 O ATOM 357 CB ARG A 22 -1.233 6.294 5.645 1.00 0.00 C ATOM 358 CG ARG A 22 -0.433 6.372 4.355 1.00 0.00 C ATOM 359 CD ARG A 22 -1.238 5.866 3.168 1.00 0.00 C ATOM 360 NE ARG A 22 -0.442 5.826 1.944 1.00 0.00 N ATOM 361 CZ ARG A 22 -0.072 6.911 1.273 1.00 0.00 C ATOM 362 NH1 ARG A 22 -0.424 8.114 1.704 1.00 0.00 N ATOM 363 NH2 ARG A 22 0.651 6.793 0.167 1.00 0.00 N ATOM 0 H ARG A 22 0.824 5.786 6.926 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.563 8.211 6.347 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.228 5.265 6.004 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.271 6.554 5.435 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.129 7.403 4.176 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.479 5.783 4.455 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.617 4.868 3.386 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -2.104 6.510 3.016 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.155 4.916 1.585 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.981 8.209 2.553 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.138 8.945 1.186 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.923 5.869 -0.168 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.935 7.626 -0.348 1.00 0.00 H new ATOM 377 N GLY A 23 -1.560 6.407 8.875 1.00 0.00 N ATOM 378 CA GLY A 23 -2.468 6.391 10.007 1.00 0.00 C ATOM 379 C GLY A 23 -3.545 5.333 9.872 1.00 0.00 C ATOM 380 O GLY A 23 -4.681 5.533 10.304 1.00 0.00 O ATOM 0 H GLY A 23 -0.820 5.706 8.909 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.901 6.213 10.921 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.936 7.370 10.107 1.00 0.00 H new ATOM 384 N LEU A 24 -3.189 4.203 9.270 1.00 0.00 N ATOM 385 CA LEU A 24 -4.135 3.109 9.078 1.00 0.00 C ATOM 386 C LEU A 24 -3.898 2.000 10.098 1.00 0.00 C ATOM 387 O LEU A 24 -2.992 2.088 10.926 1.00 0.00 O ATOM 388 CB LEU A 24 -4.014 2.548 7.660 1.00 0.00 C ATOM 389 CG LEU A 24 -4.234 3.545 6.522 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.716 2.980 5.209 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.708 3.904 6.406 1.00 0.00 C ATOM 0 H LEU A 24 -2.253 4.021 8.907 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.142 3.501 9.222 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.022 2.112 7.547 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.733 1.737 7.549 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.676 4.454 6.747 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.881 3.704 4.411 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.649 2.774 5.297 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.246 2.056 4.976 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.846 4.615 5.591 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.287 3.003 6.204 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.048 4.352 7.340 1.00 0.00 H new ATOM 403 N GLU A 25 -4.719 0.956 10.030 1.00 0.00 N ATOM 404 CA GLU A 25 -4.597 -0.171 10.948 1.00 0.00 C ATOM 405 C GLU A 25 -3.572 -1.180 10.438 1.00 0.00 C ATOM 406 O GLU A 25 -3.717 -1.733 9.347 1.00 0.00 O ATOM 407 CB GLU A 25 -5.954 -0.855 11.133 1.00 0.00 C ATOM 408 CG GLU A 25 -5.897 -2.091 12.015 1.00 0.00 C ATOM 409 CD GLU A 25 -7.249 -2.456 12.595 1.00 0.00 C ATOM 410 OE1 GLU A 25 -8.162 -2.784 11.809 1.00 0.00 O ATOM 411 OE2 GLU A 25 -7.395 -2.413 13.835 1.00 0.00 O ATOM 0 H GLU A 25 -5.474 0.867 9.350 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.256 0.212 11.910 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.655 -0.142 11.566 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.347 -1.134 10.155 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -5.517 -2.931 11.433 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.191 -1.921 12.828 1.00 0.00 H new ATOM 418 N THR A 26 -2.534 -1.414 11.234 1.00 0.00 N ATOM 419 CA THR A 26 -1.483 -2.354 10.864 1.00 0.00 C ATOM 420 C THR A 26 -1.711 -3.715 11.511 1.00 0.00 C ATOM 421 O THR A 26 -0.764 -4.379 11.935 1.00 0.00 O ATOM 422 CB THR A 26 -0.093 -1.830 11.271 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.054 -1.587 12.682 1.00 0.00 O ATOM 424 CG2 THR A 26 0.245 -0.550 10.522 1.00 0.00 C ATOM 0 H THR A 26 -2.398 -0.965 12.140 1.00 0.00 H new ATOM 0 HA THR A 26 -1.520 -2.460 9.780 1.00 0.00 H new ATOM 0 HB THR A 26 0.646 -2.589 11.013 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.834 -1.256 12.932 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.231 -0.200 10.827 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.244 -0.745 9.450 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.498 0.213 10.752 1.00 0.00 H new ATOM 432 N LYS A 27 -2.972 -4.127 11.584 1.00 0.00 N ATOM 433 CA LYS A 27 -3.325 -5.411 12.177 1.00 0.00 C ATOM 434 C LYS A 27 -3.922 -6.348 11.132 1.00 0.00 C ATOM 435 O LYS A 27 -4.729 -5.933 10.301 1.00 0.00 O ATOM 436 CB LYS A 27 -4.318 -5.211 13.324 1.00 0.00 C ATOM 437 CG LYS A 27 -3.739 -4.448 14.503 1.00 0.00 C ATOM 438 CD LYS A 27 -4.813 -4.090 15.517 1.00 0.00 C ATOM 439 CE LYS A 27 -5.155 -5.274 16.409 1.00 0.00 C ATOM 440 NZ LYS A 27 -6.516 -5.148 16.999 1.00 0.00 N ATOM 0 H LYS A 27 -3.767 -3.589 11.239 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.414 -5.864 12.568 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -5.191 -4.676 12.949 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.665 -6.186 13.668 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -2.969 -5.050 14.985 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -3.256 -3.538 14.147 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.471 -3.257 16.131 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.710 -3.755 14.996 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.094 -6.195 15.829 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -4.418 -5.351 17.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -6.712 -5.974 17.600 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.567 -4.282 17.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.222 -5.100 16.237 1.00 0.00 H new ATOM 454 N GLY A 28 -3.519 -7.615 11.180 1.00 0.00 N ATOM 455 CA GLY A 28 -4.026 -8.590 10.232 1.00 0.00 C ATOM 456 C GLY A 28 -2.917 -9.290 9.472 1.00 0.00 C ATOM 457 O GLY A 28 -1.988 -9.829 10.074 1.00 0.00 O ATOM 0 H GLY A 28 -2.851 -7.983 11.858 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.623 -9.332 10.763 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.690 -8.093 9.524 1.00 0.00 H new ATOM 461 N ILE A 29 -3.015 -9.284 8.147 1.00 0.00 N ATOM 462 CA ILE A 29 -2.013 -9.924 7.305 1.00 0.00 C ATOM 463 C ILE A 29 -1.568 -8.997 6.178 1.00 0.00 C ATOM 464 O ILE A 29 -2.052 -7.871 6.058 1.00 0.00 O ATOM 465 CB ILE A 29 -2.543 -11.235 6.695 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.636 -10.940 5.667 1.00 0.00 C ATOM 467 CG2 ILE A 29 -3.071 -12.152 7.789 1.00 0.00 C ATOM 468 CD1 ILE A 29 -4.323 -12.181 5.142 1.00 0.00 C ATOM 0 H ILE A 29 -3.778 -8.843 7.634 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.161 -10.149 7.946 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.721 -11.741 6.188 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.381 -10.286 6.119 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.199 -10.395 4.830 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.442 -13.075 7.343 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.268 -12.385 8.488 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.882 -11.654 8.321 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.086 -11.896 4.418 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.589 -12.827 4.660 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.790 -12.716 5.969 1.00 0.00 H new ATOM 480 N LYS A 30 -0.644 -9.478 5.353 1.00 0.00 N ATOM 481 CA LYS A 30 -0.135 -8.695 4.234 1.00 0.00 C ATOM 482 C LYS A 30 -1.278 -8.181 3.365 1.00 0.00 C ATOM 483 O LYS A 30 -1.329 -6.999 3.025 1.00 0.00 O ATOM 484 CB LYS A 30 0.823 -9.538 3.389 1.00 0.00 C ATOM 485 CG LYS A 30 1.743 -8.712 2.507 1.00 0.00 C ATOM 486 CD LYS A 30 2.911 -9.537 1.992 1.00 0.00 C ATOM 487 CE LYS A 30 3.668 -8.807 0.894 1.00 0.00 C ATOM 488 NZ LYS A 30 5.088 -9.247 0.812 1.00 0.00 N ATOM 0 H LYS A 30 -0.232 -10.407 5.439 1.00 0.00 H new ATOM 0 HA LYS A 30 0.404 -7.838 4.638 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.428 -10.158 4.050 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.242 -10.214 2.761 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.179 -8.313 1.664 1.00 0.00 H new ATOM 0 HG3 LYS A 30 2.120 -7.859 3.071 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.589 -9.762 2.815 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.544 -10.490 1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.178 -8.983 -0.064 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.631 -7.733 1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 5.570 -8.726 0.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.563 -9.056 1.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.124 -10.267 0.610 1.00 0.00 H new ATOM 502 N GLN A 31 -2.195 -9.076 3.010 1.00 0.00 N ATOM 503 CA GLN A 31 -3.338 -8.712 2.181 1.00 0.00 C ATOM 504 C GLN A 31 -4.110 -7.551 2.799 1.00 0.00 C ATOM 505 O GLN A 31 -4.566 -6.651 2.094 1.00 0.00 O ATOM 506 CB GLN A 31 -4.264 -9.914 1.996 1.00 0.00 C ATOM 507 CG GLN A 31 -3.856 -10.825 0.849 1.00 0.00 C ATOM 508 CD GLN A 31 -3.729 -10.084 -0.468 1.00 0.00 C ATOM 509 OE1 GLN A 31 -4.301 -9.009 -0.646 1.00 0.00 O ATOM 510 NE2 GLN A 31 -2.976 -10.657 -1.399 1.00 0.00 N ATOM 0 H GLN A 31 -2.168 -10.058 3.284 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.963 -8.398 1.207 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -4.284 -10.493 2.919 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -5.279 -9.557 1.822 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -2.904 -11.300 1.088 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -4.592 -11.622 0.744 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -2.520 -11.549 -1.208 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -2.853 -10.205 -2.305 1.00 0.00 H new ATOM 519 N ASP A 32 -4.252 -7.578 4.120 1.00 0.00 N ATOM 520 CA ASP A 32 -4.969 -6.527 4.833 1.00 0.00 C ATOM 521 C ASP A 32 -4.262 -5.184 4.675 1.00 0.00 C ATOM 522 O ASP A 32 -4.902 -4.158 4.437 1.00 0.00 O ATOM 523 CB ASP A 32 -5.093 -6.881 6.316 1.00 0.00 C ATOM 524 CG ASP A 32 -6.184 -7.900 6.578 1.00 0.00 C ATOM 525 OD1 ASP A 32 -7.104 -8.013 5.741 1.00 0.00 O ATOM 526 OD2 ASP A 32 -6.118 -8.585 7.621 1.00 0.00 O ATOM 0 H ASP A 32 -3.880 -8.316 4.718 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.967 -6.445 4.402 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.141 -7.272 6.674 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.301 -5.976 6.887 1.00 0.00 H new ATOM 531 N LEU A 33 -2.941 -5.197 4.811 1.00 0.00 N ATOM 532 CA LEU A 33 -2.147 -3.980 4.684 1.00 0.00 C ATOM 533 C LEU A 33 -2.235 -3.416 3.270 1.00 0.00 C ATOM 534 O LEU A 33 -2.492 -2.227 3.080 1.00 0.00 O ATOM 535 CB LEU A 33 -0.686 -4.260 5.043 1.00 0.00 C ATOM 536 CG LEU A 33 -0.428 -4.750 6.468 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.937 -5.414 6.565 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.533 -3.597 7.456 1.00 0.00 C ATOM 0 H LEU A 33 -2.397 -6.037 5.009 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.550 -3.240 5.376 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.298 -5.005 4.348 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.112 -3.347 4.885 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.188 -5.489 6.721 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.103 -5.756 7.586 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.976 -6.266 5.886 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.711 -4.696 6.292 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.346 -3.964 8.465 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.205 -2.835 7.205 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.533 -3.165 7.406 1.00 0.00 H new ATOM 550 N ILE A 34 -2.023 -4.278 2.281 1.00 0.00 N ATOM 551 CA ILE A 34 -2.082 -3.866 0.884 1.00 0.00 C ATOM 552 C ILE A 34 -3.484 -3.399 0.507 1.00 0.00 C ATOM 553 O ILE A 34 -3.654 -2.354 -0.121 1.00 0.00 O ATOM 554 CB ILE A 34 -1.665 -5.011 -0.059 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.154 -5.241 0.021 1.00 0.00 C ATOM 556 CG2 ILE A 34 -2.084 -4.700 -1.488 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.279 -6.596 -0.492 1.00 0.00 C ATOM 0 H ILE A 34 -1.809 -5.265 2.421 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.382 -3.038 0.770 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.170 -5.924 0.256 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.354 -4.465 -0.552 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.167 -5.134 1.057 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.782 -5.518 -2.142 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.167 -4.581 -1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.604 -3.778 -1.815 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.362 -6.689 -0.405 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.201 -7.378 0.096 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.011 -6.699 -1.538 1.00 0.00 H new ATOM 569 N HIS A 35 -4.487 -4.180 0.897 1.00 0.00 N ATOM 570 CA HIS A 35 -5.876 -3.845 0.603 1.00 0.00 C ATOM 571 C HIS A 35 -6.227 -2.462 1.143 1.00 0.00 C ATOM 572 O HIS A 35 -6.854 -1.656 0.454 1.00 0.00 O ATOM 573 CB HIS A 35 -6.814 -4.893 1.203 1.00 0.00 C ATOM 574 CG HIS A 35 -6.950 -6.125 0.363 1.00 0.00 C ATOM 575 ND1 HIS A 35 -8.164 -6.719 0.089 1.00 0.00 N ATOM 576 CD2 HIS A 35 -6.015 -6.876 -0.266 1.00 0.00 C ATOM 577 CE1 HIS A 35 -7.970 -7.782 -0.670 1.00 0.00 C ATOM 578 NE2 HIS A 35 -6.675 -7.899 -0.901 1.00 0.00 N ATOM 0 H HIS A 35 -4.364 -5.049 1.417 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.000 -3.835 -0.480 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.447 -5.175 2.190 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.799 -4.449 1.344 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.949 -6.703 -0.268 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.740 -8.443 -1.039 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -6.236 -8.631 -1.460 1.00 0.00 H new ATOM 586 N ARG A 36 -5.820 -2.194 2.380 1.00 0.00 N ATOM 587 CA ARG A 36 -6.094 -0.909 3.012 1.00 0.00 C ATOM 588 C ARG A 36 -5.374 0.221 2.282 1.00 0.00 C ATOM 589 O ARG A 36 -5.896 1.330 2.165 1.00 0.00 O ATOM 590 CB ARG A 36 -5.664 -0.938 4.480 1.00 0.00 C ATOM 591 CG ARG A 36 -6.257 0.189 5.311 1.00 0.00 C ATOM 592 CD ARG A 36 -6.446 -0.228 6.761 1.00 0.00 C ATOM 593 NE ARG A 36 -7.696 -0.956 6.963 1.00 0.00 N ATOM 594 CZ ARG A 36 -8.871 -0.363 7.138 1.00 0.00 C ATOM 595 NH1 ARG A 36 -8.957 0.960 7.135 1.00 0.00 N ATOM 596 NH2 ARG A 36 -9.964 -1.094 7.316 1.00 0.00 N ATOM 0 H ARG A 36 -5.300 -2.849 2.964 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.167 -0.727 2.958 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.957 -1.893 4.917 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.577 -0.883 4.532 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -5.603 1.060 5.264 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.217 0.488 4.889 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.608 -0.853 7.070 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -6.435 0.657 7.397 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.665 -1.975 6.970 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -8.119 1.525 6.998 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -9.861 1.413 7.270 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.902 -2.112 7.318 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -10.866 -0.638 7.450 1.00 0.00 H new ATOM 610 N LEU A 37 -4.173 -0.068 1.794 1.00 0.00 N ATOM 611 CA LEU A 37 -3.381 0.924 1.075 1.00 0.00 C ATOM 612 C LEU A 37 -4.055 1.313 -0.237 1.00 0.00 C ATOM 613 O LEU A 37 -4.124 2.492 -0.583 1.00 0.00 O ATOM 614 CB LEU A 37 -1.977 0.381 0.799 1.00 0.00 C ATOM 615 CG LEU A 37 -1.053 0.262 2.012 1.00 0.00 C ATOM 616 CD1 LEU A 37 0.063 -0.734 1.737 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.478 1.622 2.380 1.00 0.00 C ATOM 0 H LEU A 37 -3.726 -0.981 1.883 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.304 1.814 1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.073 -0.604 0.343 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.497 1.027 0.064 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.638 -0.103 2.856 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.710 -0.806 2.611 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.367 -1.712 1.523 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.647 -0.399 0.880 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.177 1.518 3.245 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.092 2.016 1.539 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.291 2.308 2.620 1.00 0.00 H new ATOM 629 N GLN A 38 -4.551 0.314 -0.960 1.00 0.00 N ATOM 630 CA GLN A 38 -5.221 0.553 -2.233 1.00 0.00 C ATOM 631 C GLN A 38 -6.507 1.348 -2.030 1.00 0.00 C ATOM 632 O GLN A 38 -6.763 2.323 -2.736 1.00 0.00 O ATOM 633 CB GLN A 38 -5.532 -0.774 -2.927 1.00 0.00 C ATOM 634 CG GLN A 38 -4.359 -1.340 -3.710 1.00 0.00 C ATOM 635 CD GLN A 38 -4.786 -2.371 -4.737 1.00 0.00 C ATOM 636 OE1 GLN A 38 -5.910 -2.337 -5.237 1.00 0.00 O ATOM 637 NE2 GLN A 38 -3.888 -3.296 -5.056 1.00 0.00 N ATOM 0 H GLN A 38 -4.502 -0.667 -0.686 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.550 1.136 -2.864 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.843 -1.502 -2.178 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.375 -0.632 -3.603 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.836 -0.526 -4.213 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.650 -1.794 -3.018 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.968 -3.286 -4.617 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -4.119 -4.016 -5.741 1.00 0.00 H new ATOM 646 N ALA A 39 -7.312 0.925 -1.061 1.00 0.00 N ATOM 647 CA ALA A 39 -8.571 1.598 -0.765 1.00 0.00 C ATOM 648 C ALA A 39 -8.340 3.063 -0.413 1.00 0.00 C ATOM 649 O ALA A 39 -9.081 3.942 -0.854 1.00 0.00 O ATOM 650 CB ALA A 39 -9.294 0.888 0.369 1.00 0.00 C ATOM 0 H ALA A 39 -7.115 0.119 -0.467 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.194 1.560 -1.658 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.232 1.401 0.580 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.501 -0.142 0.080 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.668 0.896 1.261 1.00 0.00 H new ATOM 656 N TYR A 40 -7.308 3.320 0.383 1.00 0.00 N ATOM 657 CA TYR A 40 -6.981 4.680 0.797 1.00 0.00 C ATOM 658 C TYR A 40 -6.452 5.495 -0.380 1.00 0.00 C ATOM 659 O TYR A 40 -6.740 6.686 -0.504 1.00 0.00 O ATOM 660 CB TYR A 40 -5.946 4.658 1.923 1.00 0.00 C ATOM 661 CG TYR A 40 -5.355 6.015 2.228 1.00 0.00 C ATOM 662 CD1 TYR A 40 -4.283 6.509 1.494 1.00 0.00 C ATOM 663 CD2 TYR A 40 -5.868 6.804 3.250 1.00 0.00 C ATOM 664 CE1 TYR A 40 -3.739 7.748 1.771 1.00 0.00 C ATOM 665 CE2 TYR A 40 -5.332 8.046 3.532 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.267 8.513 2.790 1.00 0.00 C ATOM 667 OH TYR A 40 -3.729 9.749 3.067 1.00 0.00 O ATOM 0 H TYR A 40 -6.683 2.604 0.755 1.00 0.00 H new ATOM 0 HA TYR A 40 -7.894 5.151 1.161 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.412 4.263 2.826 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.142 3.973 1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -3.868 5.914 0.694 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -6.700 6.440 3.834 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -2.904 8.116 1.193 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -5.744 8.648 4.329 1.00 0.00 H new ATOM 0 HH TYR A 40 -4.216 10.158 3.812 1.00 0.00 H new ATOM 677 N LEU A 41 -5.678 4.844 -1.241 1.00 0.00 N ATOM 678 CA LEU A 41 -5.108 5.507 -2.409 1.00 0.00 C ATOM 679 C LEU A 41 -6.203 5.934 -3.381 1.00 0.00 C ATOM 680 O LEU A 41 -6.226 7.075 -3.841 1.00 0.00 O ATOM 681 CB LEU A 41 -4.118 4.578 -3.114 1.00 0.00 C ATOM 682 CG LEU A 41 -2.736 4.457 -2.472 1.00 0.00 C ATOM 683 CD1 LEU A 41 -2.031 3.199 -2.955 1.00 0.00 C ATOM 684 CD2 LEU A 41 -1.897 5.690 -2.776 1.00 0.00 C ATOM 0 H LEU A 41 -5.431 3.858 -1.153 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.581 6.399 -2.069 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.560 3.583 -3.168 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -3.991 4.926 -4.139 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.864 4.385 -1.392 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.049 3.130 -2.487 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.623 2.324 -2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.915 3.240 -4.038 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -0.917 5.587 -2.311 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.778 5.792 -3.855 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.395 6.575 -2.380 1.00 0.00 H new ATOM 696 N GLU A 42 -7.109 5.011 -3.686 1.00 0.00 N ATOM 697 CA GLU A 42 -8.208 5.294 -4.603 1.00 0.00 C ATOM 698 C GLU A 42 -9.141 6.353 -4.022 1.00 0.00 C ATOM 699 O GLU A 42 -9.634 7.221 -4.741 1.00 0.00 O ATOM 700 CB GLU A 42 -8.993 4.016 -4.903 1.00 0.00 C ATOM 701 CG GLU A 42 -9.635 3.393 -3.674 1.00 0.00 C ATOM 702 CD GLU A 42 -10.631 2.305 -4.025 1.00 0.00 C ATOM 703 OE1 GLU A 42 -11.800 2.641 -4.309 1.00 0.00 O ATOM 704 OE2 GLU A 42 -10.243 1.118 -4.015 1.00 0.00 O ATOM 0 H GLU A 42 -7.104 4.062 -3.312 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.784 5.677 -5.531 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.770 4.240 -5.634 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.324 3.288 -5.362 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.857 2.976 -3.034 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.139 4.170 -3.098 1.00 0.00 H new ATOM 711 N GLU A 43 -9.379 6.272 -2.717 1.00 0.00 N ATOM 712 CA GLU A 43 -10.254 7.223 -2.040 1.00 0.00 C ATOM 713 C GLU A 43 -9.663 8.629 -2.079 1.00 0.00 C ATOM 714 O GLU A 43 -10.306 9.572 -2.542 1.00 0.00 O ATOM 715 CB GLU A 43 -10.485 6.794 -0.590 1.00 0.00 C ATOM 716 CG GLU A 43 -11.213 7.835 0.244 1.00 0.00 C ATOM 717 CD GLU A 43 -12.720 7.666 0.201 1.00 0.00 C ATOM 718 OE1 GLU A 43 -13.188 6.508 0.206 1.00 0.00 O ATOM 719 OE2 GLU A 43 -13.430 8.692 0.164 1.00 0.00 O ATOM 0 H GLU A 43 -8.979 5.559 -2.108 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.210 7.235 -2.564 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -11.059 5.867 -0.581 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.523 6.577 -0.126 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.873 7.770 1.278 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -10.952 8.830 -0.115 1.00 0.00 H new