USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=4 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 Single : A 8 HIS : no HD1:sc= 0.367 K(o=0.37,f=-2!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00628) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.126 X(o=-0.13,f=-0.45) USER MOD Single : A 19 CYS SG : rot 76:sc= 0.333 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 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.0564 X(o=-0.056,f=-0.0042) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 97 N LEU A 7 2.873 -2.118 -4.429 1.00 0.00 N ATOM 98 CA LEU A 7 2.897 -2.475 -3.015 1.00 0.00 C ATOM 99 C LEU A 7 3.305 -3.933 -2.828 1.00 0.00 C ATOM 100 O LEU A 7 4.145 -4.250 -1.986 1.00 0.00 O ATOM 101 CB LEU A 7 1.525 -2.232 -2.383 1.00 0.00 C ATOM 102 CG LEU A 7 0.940 -0.831 -2.566 1.00 0.00 C ATOM 103 CD1 LEU A 7 -0.532 -0.814 -2.187 1.00 0.00 C ATOM 104 CD2 LEU A 7 1.717 0.183 -1.740 1.00 0.00 C ATOM 0 HA LEU A 7 3.635 -1.844 -2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 7 0.823 -2.954 -2.799 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.598 -2.437 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 7 1.027 -0.556 -3.617 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -0.931 0.191 -2.324 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.079 -1.511 -2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.643 -1.110 -1.144 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.287 1.174 -1.882 1.00 0.00 H new ATOM 0 HD22 LEU A 7 1.662 -0.088 -0.686 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.759 0.190 -2.059 1.00 0.00 H new ATOM 116 N HIS A 8 2.706 -4.815 -3.622 1.00 0.00 N ATOM 117 CA HIS A 8 3.010 -6.240 -3.546 1.00 0.00 C ATOM 118 C HIS A 8 4.500 -6.467 -3.313 1.00 0.00 C ATOM 119 O HIS A 8 4.893 -7.208 -2.412 1.00 0.00 O ATOM 120 CB HIS A 8 2.569 -6.946 -4.829 1.00 0.00 C ATOM 121 CG HIS A 8 1.237 -6.487 -5.338 1.00 0.00 C ATOM 122 ND1 HIS A 8 1.072 -5.342 -6.089 1.00 0.00 N ATOM 123 CD2 HIS A 8 0.003 -7.026 -5.201 1.00 0.00 C ATOM 124 CE1 HIS A 8 -0.206 -5.197 -6.391 1.00 0.00 C ATOM 125 NE2 HIS A 8 -0.876 -6.206 -5.864 1.00 0.00 N ATOM 0 H HIS A 8 2.008 -4.569 -4.324 1.00 0.00 H new ATOM 0 HA HIS A 8 2.461 -6.658 -2.702 1.00 0.00 H new ATOM 0 HB2 HIS A 8 3.320 -6.781 -5.601 1.00 0.00 H new ATOM 0 HB3 HIS A 8 2.529 -8.020 -4.648 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.244 -7.933 -4.669 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -0.631 -4.391 -6.970 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -1.883 -6.352 -5.938 1.00 0.00 H new ATOM 133 N LYS A 9 5.326 -5.824 -4.131 1.00 0.00 N ATOM 134 CA LYS A 9 6.774 -5.954 -4.015 1.00 0.00 C ATOM 135 C LYS A 9 7.230 -5.698 -2.582 1.00 0.00 C ATOM 136 O LYS A 9 8.073 -6.422 -2.049 1.00 0.00 O ATOM 137 CB LYS A 9 7.472 -4.979 -4.965 1.00 0.00 C ATOM 138 CG LYS A 9 7.351 -5.364 -6.429 1.00 0.00 C ATOM 139 CD LYS A 9 8.372 -4.633 -7.285 1.00 0.00 C ATOM 140 CE LYS A 9 8.023 -3.160 -7.433 1.00 0.00 C ATOM 141 NZ LYS A 9 9.004 -2.441 -8.292 1.00 0.00 N ATOM 0 H LYS A 9 5.017 -5.207 -4.882 1.00 0.00 H new ATOM 0 HA LYS A 9 7.045 -6.974 -4.287 1.00 0.00 H new ATOM 0 HB2 LYS A 9 7.051 -3.983 -4.824 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.528 -4.919 -4.700 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.489 -6.440 -6.536 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.346 -5.135 -6.784 1.00 0.00 H new ATOM 0 HD2 LYS A 9 9.361 -4.730 -6.837 1.00 0.00 H new ATOM 0 HD3 LYS A 9 8.422 -5.097 -8.270 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.026 -3.064 -7.863 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.992 -2.693 -6.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 8.731 -1.440 -8.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 9.952 -2.510 -7.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 9.015 -2.870 -9.240 1.00 0.00 H new ATOM 155 N LEU A 10 6.668 -4.667 -1.962 1.00 0.00 N ATOM 156 CA LEU A 10 7.015 -4.317 -0.589 1.00 0.00 C ATOM 157 C LEU A 10 6.762 -5.490 0.353 1.00 0.00 C ATOM 158 O LEU A 10 5.792 -6.230 0.193 1.00 0.00 O ATOM 159 CB LEU A 10 6.210 -3.099 -0.133 1.00 0.00 C ATOM 160 CG LEU A 10 6.497 -1.790 -0.870 1.00 0.00 C ATOM 161 CD1 LEU A 10 5.458 -0.738 -0.514 1.00 0.00 C ATOM 162 CD2 LEU A 10 7.897 -1.291 -0.544 1.00 0.00 C ATOM 0 H LEU A 10 5.969 -4.058 -2.388 1.00 0.00 H new ATOM 0 HA LEU A 10 8.077 -4.074 -0.560 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.150 -3.328 -0.241 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.396 -2.943 0.930 1.00 0.00 H new ATOM 0 HG LEU A 10 6.440 -1.979 -1.942 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.679 0.186 -1.048 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.468 -1.094 -0.798 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.482 -0.552 0.560 1.00 0.00 H new ATOM 0 HD21 LEU A 10 8.084 -0.359 -1.077 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.981 -1.119 0.529 1.00 0.00 H new ATOM 0 HD23 LEU A 10 8.630 -2.038 -0.850 1.00 0.00 H new ATOM 174 N LYS A 11 7.641 -5.652 1.336 1.00 0.00 N ATOM 175 CA LYS A 11 7.512 -6.732 2.307 1.00 0.00 C ATOM 176 C LYS A 11 6.523 -6.360 3.407 1.00 0.00 C ATOM 177 O LYS A 11 5.992 -5.249 3.429 1.00 0.00 O ATOM 178 CB LYS A 11 8.875 -7.058 2.922 1.00 0.00 C ATOM 179 CG LYS A 11 9.920 -7.472 1.900 1.00 0.00 C ATOM 180 CD LYS A 11 11.131 -8.104 2.565 1.00 0.00 C ATOM 181 CE LYS A 11 12.270 -8.302 1.577 1.00 0.00 C ATOM 182 NZ LYS A 11 11.915 -9.277 0.509 1.00 0.00 N ATOM 0 H LYS A 11 8.451 -5.049 1.481 1.00 0.00 H new ATOM 0 HA LYS A 11 7.135 -7.612 1.786 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.237 -6.186 3.466 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.753 -7.860 3.650 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.481 -8.178 1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.233 -6.601 1.325 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.467 -7.472 3.387 1.00 0.00 H new ATOM 0 HD3 LYS A 11 10.851 -9.065 2.996 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.528 -7.345 1.124 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.155 -8.652 2.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.729 -9.410 -0.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.660 -10.188 0.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 11.107 -8.915 -0.037 1.00 0.00 H new ATOM 196 N LEU A 12 6.280 -7.295 4.319 1.00 0.00 N ATOM 197 CA LEU A 12 5.355 -7.065 5.423 1.00 0.00 C ATOM 198 C LEU A 12 5.768 -5.841 6.234 1.00 0.00 C ATOM 199 O LEU A 12 4.936 -5.005 6.582 1.00 0.00 O ATOM 200 CB LEU A 12 5.296 -8.296 6.330 1.00 0.00 C ATOM 201 CG LEU A 12 4.205 -8.289 7.401 1.00 0.00 C ATOM 202 CD1 LEU A 12 2.828 -8.376 6.762 1.00 0.00 C ATOM 203 CD2 LEU A 12 4.413 -9.433 8.382 1.00 0.00 C ATOM 0 H LEU A 12 6.711 -8.220 4.316 1.00 0.00 H new ATOM 0 HA LEU A 12 4.366 -6.883 5.003 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.157 -9.177 5.704 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.261 -8.405 6.824 1.00 0.00 H new ATOM 0 HG LEU A 12 4.269 -7.350 7.950 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.065 -8.370 7.540 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.679 -7.522 6.101 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.752 -9.298 6.186 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.627 -9.412 9.137 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.377 -10.382 7.847 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.384 -9.326 8.866 1.00 0.00 H new ATOM 215 N ALA A 13 7.060 -5.742 6.529 1.00 0.00 N ATOM 216 CA ALA A 13 7.585 -4.619 7.294 1.00 0.00 C ATOM 217 C ALA A 13 7.390 -3.305 6.545 1.00 0.00 C ATOM 218 O ALA A 13 7.076 -2.278 7.147 1.00 0.00 O ATOM 219 CB ALA A 13 9.058 -4.835 7.608 1.00 0.00 C ATOM 0 H ALA A 13 7.762 -6.427 6.249 1.00 0.00 H new ATOM 0 HA ALA A 13 7.030 -4.560 8.230 1.00 0.00 H new ATOM 0 HB1 ALA A 13 9.436 -3.988 8.180 1.00 0.00 H new ATOM 0 HB2 ALA A 13 9.176 -5.748 8.192 1.00 0.00 H new ATOM 0 HB3 ALA A 13 9.619 -4.924 6.678 1.00 0.00 H new ATOM 225 N GLU A 14 7.578 -3.345 5.230 1.00 0.00 N ATOM 226 CA GLU A 14 7.423 -2.156 4.400 1.00 0.00 C ATOM 227 C GLU A 14 5.970 -1.691 4.381 1.00 0.00 C ATOM 228 O GLU A 14 5.687 -0.498 4.496 1.00 0.00 O ATOM 229 CB GLU A 14 7.899 -2.438 2.973 1.00 0.00 C ATOM 230 CG GLU A 14 9.400 -2.642 2.860 1.00 0.00 C ATOM 231 CD GLU A 14 10.171 -1.337 2.901 1.00 0.00 C ATOM 232 OE1 GLU A 14 10.156 -0.671 3.957 1.00 0.00 O ATOM 233 OE2 GLU A 14 10.789 -0.982 1.875 1.00 0.00 O ATOM 0 H GLU A 14 7.838 -4.187 4.717 1.00 0.00 H new ATOM 0 HA GLU A 14 8.034 -1.362 4.829 1.00 0.00 H new ATOM 0 HB2 GLU A 14 7.391 -3.327 2.599 1.00 0.00 H new ATOM 0 HB3 GLU A 14 7.604 -1.608 2.330 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.738 -3.285 3.673 1.00 0.00 H new ATOM 0 HG3 GLU A 14 9.623 -3.162 1.929 1.00 0.00 H new ATOM 240 N LEU A 15 5.053 -2.641 4.235 1.00 0.00 N ATOM 241 CA LEU A 15 3.628 -2.330 4.200 1.00 0.00 C ATOM 242 C LEU A 15 3.176 -1.703 5.515 1.00 0.00 C ATOM 243 O LEU A 15 2.442 -0.714 5.525 1.00 0.00 O ATOM 244 CB LEU A 15 2.816 -3.595 3.919 1.00 0.00 C ATOM 245 CG LEU A 15 3.102 -4.294 2.589 1.00 0.00 C ATOM 246 CD1 LEU A 15 2.491 -5.686 2.576 1.00 0.00 C ATOM 247 CD2 LEU A 15 2.573 -3.466 1.427 1.00 0.00 C ATOM 0 H LEU A 15 5.271 -3.633 4.139 1.00 0.00 H new ATOM 0 HA LEU A 15 3.457 -1.612 3.398 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.996 -4.305 4.726 1.00 0.00 H new ATOM 0 HB3 LEU A 15 1.757 -3.338 3.951 1.00 0.00 H new ATOM 0 HG LEU A 15 4.182 -4.393 2.477 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.705 -6.168 1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.918 -6.278 3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.412 -5.611 2.711 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.785 -3.978 0.489 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.496 -3.336 1.534 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.058 -2.490 1.425 1.00 0.00 H new ATOM 259 N LYS A 16 3.619 -2.284 6.625 1.00 0.00 N ATOM 260 CA LYS A 16 3.264 -1.782 7.947 1.00 0.00 C ATOM 261 C LYS A 16 3.792 -0.365 8.151 1.00 0.00 C ATOM 262 O LYS A 16 3.119 0.478 8.743 1.00 0.00 O ATOM 263 CB LYS A 16 3.820 -2.706 9.032 1.00 0.00 C ATOM 264 CG LYS A 16 2.971 -3.943 9.271 1.00 0.00 C ATOM 265 CD LYS A 16 3.271 -4.573 10.621 1.00 0.00 C ATOM 266 CE LYS A 16 2.060 -5.309 11.174 1.00 0.00 C ATOM 267 NZ LYS A 16 2.308 -5.833 12.546 1.00 0.00 N ATOM 0 H LYS A 16 4.225 -3.104 6.635 1.00 0.00 H new ATOM 0 HA LYS A 16 2.177 -1.760 8.020 1.00 0.00 H new ATOM 0 HB2 LYS A 16 4.827 -3.015 8.753 1.00 0.00 H new ATOM 0 HB3 LYS A 16 3.905 -2.148 9.964 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.915 -3.676 9.219 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.155 -4.670 8.480 1.00 0.00 H new ATOM 0 HD2 LYS A 16 4.106 -5.267 10.522 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.580 -3.800 11.324 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.203 -4.636 11.192 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.803 -6.135 10.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.459 -6.328 12.887 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.110 -6.495 12.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.528 -5.043 13.185 1.00 0.00 H new ATOM 281 N GLN A 17 4.999 -0.111 7.655 1.00 0.00 N ATOM 282 CA GLN A 17 5.615 1.204 7.783 1.00 0.00 C ATOM 283 C GLN A 17 4.785 2.266 7.071 1.00 0.00 C ATOM 284 O GLN A 17 4.585 3.363 7.591 1.00 0.00 O ATOM 285 CB GLN A 17 7.035 1.182 7.214 1.00 0.00 C ATOM 286 CG GLN A 17 7.853 2.412 7.573 1.00 0.00 C ATOM 287 CD GLN A 17 8.172 2.490 9.053 1.00 0.00 C ATOM 288 OE1 GLN A 17 7.364 2.971 9.849 1.00 0.00 O ATOM 289 NE2 GLN A 17 9.354 2.017 9.430 1.00 0.00 N ATOM 0 H GLN A 17 5.569 -0.798 7.161 1.00 0.00 H new ATOM 0 HA GLN A 17 5.659 1.455 8.843 1.00 0.00 H new ATOM 0 HB2 GLN A 17 7.550 0.294 7.580 1.00 0.00 H new ATOM 0 HB3 GLN A 17 6.981 1.095 6.129 1.00 0.00 H new ATOM 0 HG2 GLN A 17 8.783 2.403 7.005 1.00 0.00 H new ATOM 0 HG3 GLN A 17 7.306 3.307 7.276 1.00 0.00 H new ATOM 0 HE21 GLN A 17 9.992 1.627 8.736 1.00 0.00 H new ATOM 0 HE22 GLN A 17 9.624 2.043 10.413 1.00 0.00 H new ATOM 298 N GLU A 18 4.305 1.932 5.876 1.00 0.00 N ATOM 299 CA GLU A 18 3.498 2.859 5.092 1.00 0.00 C ATOM 300 C GLU A 18 2.190 3.183 5.810 1.00 0.00 C ATOM 301 O GLU A 18 1.765 4.338 5.857 1.00 0.00 O ATOM 302 CB GLU A 18 3.202 2.271 3.711 1.00 0.00 C ATOM 303 CG GLU A 18 4.390 2.314 2.764 1.00 0.00 C ATOM 304 CD GLU A 18 4.505 3.638 2.034 1.00 0.00 C ATOM 305 OE1 GLU A 18 5.170 4.553 2.563 1.00 0.00 O ATOM 306 OE2 GLU A 18 3.930 3.759 0.932 1.00 0.00 O ATOM 0 H GLU A 18 4.461 1.028 5.431 1.00 0.00 H new ATOM 0 HA GLU A 18 4.065 3.782 4.972 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.878 1.237 3.828 1.00 0.00 H new ATOM 0 HB3 GLU A 18 2.371 2.817 3.263 1.00 0.00 H new ATOM 0 HG2 GLU A 18 5.306 2.133 3.327 1.00 0.00 H new ATOM 0 HG3 GLU A 18 4.299 1.508 2.036 1.00 0.00 H new ATOM 313 N CYS A 19 1.558 2.156 6.366 1.00 0.00 N ATOM 314 CA CYS A 19 0.298 2.330 7.080 1.00 0.00 C ATOM 315 C CYS A 19 0.489 3.205 8.314 1.00 0.00 C ATOM 316 O CYS A 19 -0.386 3.997 8.669 1.00 0.00 O ATOM 317 CB CYS A 19 -0.273 0.971 7.487 1.00 0.00 C ATOM 318 SG CYS A 19 -0.709 -0.095 6.093 1.00 0.00 S ATOM 0 H CYS A 19 1.897 1.194 6.336 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.405 2.826 6.411 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.457 0.455 8.111 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.160 1.131 8.100 1.00 0.00 H new ATOM 0 HG CYS A 19 0.373 -0.589 5.569 1.00 0.00 H new ATOM 324 N LEU A 20 1.637 3.057 8.966 1.00 0.00 N ATOM 325 CA LEU A 20 1.942 3.833 10.163 1.00 0.00 C ATOM 326 C LEU A 20 2.062 5.318 9.833 1.00 0.00 C ATOM 327 O LEU A 20 1.505 6.166 10.530 1.00 0.00 O ATOM 328 CB LEU A 20 3.240 3.334 10.801 1.00 0.00 C ATOM 329 CG LEU A 20 3.347 3.494 12.318 1.00 0.00 C ATOM 330 CD1 LEU A 20 4.462 2.619 12.869 1.00 0.00 C ATOM 331 CD2 LEU A 20 3.580 4.953 12.685 1.00 0.00 C ATOM 0 H LEU A 20 2.372 2.407 8.686 1.00 0.00 H new ATOM 0 HA LEU A 20 1.123 3.702 10.870 1.00 0.00 H new ATOM 0 HB2 LEU A 20 3.358 2.278 10.558 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.074 3.863 10.340 1.00 0.00 H new ATOM 0 HG LEU A 20 2.406 3.173 12.766 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.524 2.746 13.950 1.00 0.00 H new ATOM 0 HD12 LEU A 20 4.253 1.575 12.637 1.00 0.00 H new ATOM 0 HD13 LEU A 20 5.410 2.909 12.415 1.00 0.00 H new ATOM 0 HD21 LEU A 20 3.654 5.048 13.768 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.506 5.300 12.226 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.747 5.557 12.323 1.00 0.00 H new ATOM 343 N ALA A 21 2.792 5.624 8.765 1.00 0.00 N ATOM 344 CA ALA A 21 2.981 7.006 8.340 1.00 0.00 C ATOM 345 C ALA A 21 1.663 7.627 7.890 1.00 0.00 C ATOM 346 O ALA A 21 1.409 8.808 8.129 1.00 0.00 O ATOM 347 CB ALA A 21 4.011 7.078 7.222 1.00 0.00 C ATOM 0 H ALA A 21 3.262 4.934 8.179 1.00 0.00 H new ATOM 0 HA ALA A 21 3.348 7.576 9.194 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.142 8.115 6.914 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.962 6.682 7.578 1.00 0.00 H new ATOM 0 HB3 ALA A 21 3.667 6.488 6.372 1.00 0.00 H new ATOM 353 N ARG A 22 0.830 6.825 7.235 1.00 0.00 N ATOM 354 CA ARG A 22 -0.461 7.298 6.749 1.00 0.00 C ATOM 355 C ARG A 22 -1.450 7.459 7.900 1.00 0.00 C ATOM 356 O ARG A 22 -2.290 8.357 7.890 1.00 0.00 O ATOM 357 CB ARG A 22 -1.025 6.327 5.710 1.00 0.00 C ATOM 358 CG ARG A 22 -0.240 6.303 4.409 1.00 0.00 C ATOM 359 CD ARG A 22 -1.028 5.631 3.295 1.00 0.00 C ATOM 360 NE ARG A 22 -0.199 5.366 2.122 1.00 0.00 N ATOM 361 CZ ARG A 22 0.185 6.305 1.266 1.00 0.00 C ATOM 362 NH1 ARG A 22 -0.183 7.566 1.450 1.00 0.00 N ATOM 363 NH2 ARG A 22 0.939 5.985 0.222 1.00 0.00 N ATOM 0 H ARG A 22 1.026 5.845 7.029 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.311 8.272 6.283 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.040 5.323 6.134 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -2.059 6.598 5.496 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.011 7.322 4.115 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.701 5.774 4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.447 4.694 3.662 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.867 6.266 3.010 1.00 0.00 H new ATOM 0 HE ARG A 22 0.101 4.406 1.951 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.763 7.816 2.251 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.114 8.285 0.790 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.224 5.017 0.077 1.00 0.00 H new ATOM 0 HH22 ARG A 22 1.233 6.707 -0.435 1.00 0.00 H new ATOM 377 N GLY A 23 -1.343 6.580 8.893 1.00 0.00 N ATOM 378 CA GLY A 23 -2.234 6.642 10.037 1.00 0.00 C ATOM 379 C GLY A 23 -3.377 5.652 9.936 1.00 0.00 C ATOM 380 O GLY A 23 -4.500 5.945 10.347 1.00 0.00 O ATOM 0 H GLY A 23 -0.656 5.827 8.925 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.667 6.445 10.947 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.638 7.651 10.125 1.00 0.00 H new ATOM 384 N LEU A 24 -3.092 4.476 9.386 1.00 0.00 N ATOM 385 CA LEU A 24 -4.106 3.439 9.229 1.00 0.00 C ATOM 386 C LEU A 24 -3.862 2.288 10.200 1.00 0.00 C ATOM 387 O LEU A 24 -2.877 2.285 10.937 1.00 0.00 O ATOM 388 CB LEU A 24 -4.112 2.916 7.792 1.00 0.00 C ATOM 389 CG LEU A 24 -4.286 3.968 6.696 1.00 0.00 C ATOM 390 CD1 LEU A 24 -3.851 3.412 5.349 1.00 0.00 C ATOM 391 CD2 LEU A 24 -5.731 4.442 6.637 1.00 0.00 C ATOM 0 H LEU A 24 -2.167 4.217 9.042 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.078 3.879 9.452 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.175 2.387 7.615 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.914 2.184 7.696 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.653 4.823 6.935 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.982 4.175 4.581 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.801 3.122 5.397 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -4.457 2.541 5.102 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.837 5.190 5.852 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.383 3.596 6.422 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.010 4.880 7.595 1.00 0.00 H new ATOM 403 N GLU A 25 -4.766 1.313 10.193 1.00 0.00 N ATOM 404 CA GLU A 25 -4.647 0.156 11.073 1.00 0.00 C ATOM 405 C GLU A 25 -3.641 -0.848 10.518 1.00 0.00 C ATOM 406 O GLU A 25 -3.868 -1.459 9.473 1.00 0.00 O ATOM 407 CB GLU A 25 -6.009 -0.516 11.255 1.00 0.00 C ATOM 408 CG GLU A 25 -6.138 -1.289 12.557 1.00 0.00 C ATOM 409 CD GLU A 25 -6.357 -0.384 13.753 1.00 0.00 C ATOM 410 OE1 GLU A 25 -7.150 0.573 13.635 1.00 0.00 O ATOM 411 OE2 GLU A 25 -5.735 -0.633 14.808 1.00 0.00 O ATOM 0 H GLU A 25 -5.588 1.301 9.589 1.00 0.00 H new ATOM 0 HA GLU A 25 -4.290 0.504 12.042 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.788 0.245 11.216 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -6.184 -1.195 10.420 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.970 -1.989 12.479 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -5.237 -1.881 12.714 1.00 0.00 H new ATOM 418 N THR A 26 -2.528 -1.015 11.225 1.00 0.00 N ATOM 419 CA THR A 26 -1.486 -1.943 10.803 1.00 0.00 C ATOM 420 C THR A 26 -1.778 -3.356 11.294 1.00 0.00 C ATOM 421 O THR A 26 -0.873 -4.080 11.711 1.00 0.00 O ATOM 422 CB THR A 26 -0.103 -1.508 11.321 1.00 0.00 C ATOM 423 OG1 THR A 26 -0.090 -1.519 12.753 1.00 0.00 O ATOM 424 CG2 THR A 26 0.251 -0.117 10.817 1.00 0.00 C ATOM 0 H THR A 26 -2.325 -0.519 12.093 1.00 0.00 H new ATOM 0 HA THR A 26 -1.477 -1.934 9.713 1.00 0.00 H new ATOM 0 HB THR A 26 0.639 -2.213 10.946 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.794 -1.243 13.074 1.00 0.00 H new ATOM 0 HG21 THR A 26 1.232 0.169 11.196 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.269 -0.119 9.727 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.495 0.597 11.166 1.00 0.00 H new ATOM 432 N LYS A 27 -3.048 -3.746 11.241 1.00 0.00 N ATOM 433 CA LYS A 27 -3.460 -5.074 11.677 1.00 0.00 C ATOM 434 C LYS A 27 -3.765 -5.970 10.481 1.00 0.00 C ATOM 435 O LYS A 27 -3.888 -5.495 9.353 1.00 0.00 O ATOM 436 CB LYS A 27 -4.690 -4.977 12.583 1.00 0.00 C ATOM 437 CG LYS A 27 -5.975 -4.670 11.832 1.00 0.00 C ATOM 438 CD LYS A 27 -7.193 -5.194 12.574 1.00 0.00 C ATOM 439 CE LYS A 27 -7.340 -4.539 13.938 1.00 0.00 C ATOM 440 NZ LYS A 27 -8.686 -4.781 14.528 1.00 0.00 N ATOM 0 H LYS A 27 -3.810 -3.160 10.900 1.00 0.00 H new ATOM 0 HA LYS A 27 -2.637 -5.516 12.238 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.809 -5.917 13.122 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -4.521 -4.201 13.330 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.068 -3.593 11.693 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.933 -5.117 10.839 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.089 -5.008 11.982 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.110 -6.274 12.695 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.574 -4.925 14.611 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.172 -3.466 13.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.746 -4.318 15.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.416 -4.390 13.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.837 -5.804 14.640 1.00 0.00 H new ATOM 454 N GLY A 28 -3.889 -7.269 10.736 1.00 0.00 N ATOM 455 CA GLY A 28 -4.180 -8.210 9.670 1.00 0.00 C ATOM 456 C GLY A 28 -2.926 -8.806 9.063 1.00 0.00 C ATOM 457 O GLY A 28 -1.856 -8.769 9.673 1.00 0.00 O ATOM 0 H GLY A 28 -3.793 -7.686 11.662 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -4.808 -9.012 10.059 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -4.752 -7.706 8.891 1.00 0.00 H new ATOM 461 N ILE A 29 -3.056 -9.357 7.862 1.00 0.00 N ATOM 462 CA ILE A 29 -1.923 -9.963 7.173 1.00 0.00 C ATOM 463 C ILE A 29 -1.433 -9.076 6.034 1.00 0.00 C ATOM 464 O ILE A 29 -1.932 -7.968 5.836 1.00 0.00 O ATOM 465 CB ILE A 29 -2.284 -11.351 6.610 1.00 0.00 C ATOM 466 CG1 ILE A 29 -3.381 -11.226 5.550 1.00 0.00 C ATOM 467 CG2 ILE A 29 -2.727 -12.279 7.731 1.00 0.00 C ATOM 468 CD1 ILE A 29 -3.533 -12.460 4.690 1.00 0.00 C ATOM 0 H ILE A 29 -3.934 -9.397 7.345 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.128 -10.074 7.910 1.00 0.00 H new ATOM 0 HB ILE A 29 -1.398 -11.778 6.141 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.330 -11.018 6.044 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.161 -10.372 4.910 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.979 -13.255 7.317 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.918 -12.389 8.454 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -3.602 -11.859 8.227 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.328 -12.300 3.961 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.597 -12.657 4.168 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -3.784 -13.314 5.320 1.00 0.00 H new ATOM 480 N LYS A 30 -0.454 -9.572 5.285 1.00 0.00 N ATOM 481 CA LYS A 30 0.103 -8.827 4.162 1.00 0.00 C ATOM 482 C LYS A 30 -1.004 -8.316 3.245 1.00 0.00 C ATOM 483 O LYS A 30 -1.018 -7.145 2.868 1.00 0.00 O ATOM 484 CB LYS A 30 1.071 -9.708 3.369 1.00 0.00 C ATOM 485 CG LYS A 30 1.625 -9.035 2.125 1.00 0.00 C ATOM 486 CD LYS A 30 2.825 -9.786 1.572 1.00 0.00 C ATOM 487 CE LYS A 30 3.251 -9.238 0.219 1.00 0.00 C ATOM 488 NZ LYS A 30 4.092 -10.210 -0.534 1.00 0.00 N ATOM 0 H LYS A 30 -0.030 -10.487 5.435 1.00 0.00 H new ATOM 0 HA LYS A 30 0.645 -7.969 4.560 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.900 -9.996 4.016 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.559 -10.625 3.078 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.847 -8.979 1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.913 -8.011 2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 30 3.656 -9.713 2.273 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.581 -10.844 1.477 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.366 -8.992 -0.368 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.807 -8.311 0.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.362 -9.799 -1.450 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 4.949 -10.425 0.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 3.553 -11.085 -0.692 1.00 0.00 H new ATOM 502 N GLN A 31 -1.929 -9.203 2.892 1.00 0.00 N ATOM 503 CA GLN A 31 -3.040 -8.840 2.020 1.00 0.00 C ATOM 504 C GLN A 31 -3.900 -7.753 2.657 1.00 0.00 C ATOM 505 O GLN A 31 -4.409 -6.868 1.969 1.00 0.00 O ATOM 506 CB GLN A 31 -3.897 -10.069 1.712 1.00 0.00 C ATOM 507 CG GLN A 31 -3.348 -10.926 0.583 1.00 0.00 C ATOM 508 CD GLN A 31 -3.803 -12.370 0.673 1.00 0.00 C ATOM 509 OE1 GLN A 31 -5.000 -12.657 0.663 1.00 0.00 O ATOM 510 NE2 GLN A 31 -2.847 -13.287 0.760 1.00 0.00 N ATOM 0 H GLN A 31 -1.931 -10.177 3.196 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.626 -8.452 1.089 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -3.980 -10.678 2.612 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -4.904 -9.743 1.453 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.665 -10.508 -0.373 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -2.259 -10.890 0.601 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -1.867 -13.003 0.765 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -3.092 -14.275 0.822 1.00 0.00 H new ATOM 519 N ASP A 32 -4.057 -7.826 3.974 1.00 0.00 N ATOM 520 CA ASP A 32 -4.854 -6.847 4.704 1.00 0.00 C ATOM 521 C ASP A 32 -4.230 -5.458 4.610 1.00 0.00 C ATOM 522 O ASP A 32 -4.931 -4.461 4.434 1.00 0.00 O ATOM 523 CB ASP A 32 -4.991 -7.261 6.170 1.00 0.00 C ATOM 524 CG ASP A 32 -6.026 -8.350 6.370 1.00 0.00 C ATOM 525 OD1 ASP A 32 -7.195 -8.135 5.988 1.00 0.00 O ATOM 526 OD2 ASP A 32 -5.667 -9.418 6.910 1.00 0.00 O ATOM 0 H ASP A 32 -3.643 -8.553 4.558 1.00 0.00 H new ATOM 0 HA ASP A 32 -5.845 -6.811 4.251 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -4.026 -7.609 6.538 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -5.264 -6.390 6.766 1.00 0.00 H new ATOM 531 N LEU A 33 -2.908 -5.401 4.731 1.00 0.00 N ATOM 532 CA LEU A 33 -2.188 -4.134 4.661 1.00 0.00 C ATOM 533 C LEU A 33 -2.278 -3.533 3.262 1.00 0.00 C ATOM 534 O LEU A 33 -2.527 -2.337 3.105 1.00 0.00 O ATOM 535 CB LEU A 33 -0.722 -4.336 5.048 1.00 0.00 C ATOM 536 CG LEU A 33 -0.457 -4.688 6.512 1.00 0.00 C ATOM 537 CD1 LEU A 33 0.915 -5.325 6.668 1.00 0.00 C ATOM 538 CD2 LEU A 33 -0.574 -3.449 7.389 1.00 0.00 C ATOM 0 H LEU A 33 -2.313 -6.217 4.878 1.00 0.00 H new ATOM 0 HA LEU A 33 -2.651 -3.442 5.364 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.308 -5.128 4.424 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.175 -3.424 4.810 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.209 -5.409 6.834 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.086 -5.569 7.717 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.963 -6.236 6.071 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.681 -4.628 6.328 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.382 -3.719 8.427 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.155 -2.705 7.067 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.578 -3.035 7.301 1.00 0.00 H new ATOM 550 N ILE A 34 -2.076 -4.369 2.250 1.00 0.00 N ATOM 551 CA ILE A 34 -2.138 -3.921 0.865 1.00 0.00 C ATOM 552 C ILE A 34 -3.549 -3.477 0.493 1.00 0.00 C ATOM 553 O ILE A 34 -3.742 -2.408 -0.088 1.00 0.00 O ATOM 554 CB ILE A 34 -1.688 -5.028 -0.106 1.00 0.00 C ATOM 555 CG1 ILE A 34 -0.183 -5.270 0.022 1.00 0.00 C ATOM 556 CG2 ILE A 34 -2.050 -4.658 -1.537 1.00 0.00 C ATOM 557 CD1 ILE A 34 0.267 -6.599 -0.542 1.00 0.00 C ATOM 0 H ILE A 34 -1.868 -5.361 2.363 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.458 -3.074 0.777 1.00 0.00 H new ATOM 0 HB ILE A 34 -2.208 -5.950 0.153 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.350 -4.469 -0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.097 -5.218 1.074 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -1.725 -5.451 -2.211 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.130 -4.532 -1.618 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.555 -3.726 -1.808 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.345 -6.701 -0.416 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.238 -7.408 -0.014 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.019 -6.647 -1.602 1.00 0.00 H new ATOM 569 N HIS A 35 -4.532 -4.303 0.834 1.00 0.00 N ATOM 570 CA HIS A 35 -5.927 -3.995 0.538 1.00 0.00 C ATOM 571 C HIS A 35 -6.315 -2.634 1.109 1.00 0.00 C ATOM 572 O HIS A 35 -6.966 -1.832 0.438 1.00 0.00 O ATOM 573 CB HIS A 35 -6.843 -5.079 1.107 1.00 0.00 C ATOM 574 CG HIS A 35 -8.177 -5.152 0.430 1.00 0.00 C ATOM 575 ND1 HIS A 35 -9.368 -5.236 1.121 1.00 0.00 N ATOM 576 CD2 HIS A 35 -8.505 -5.151 -0.883 1.00 0.00 C ATOM 577 CE1 HIS A 35 -10.370 -5.285 0.262 1.00 0.00 C ATOM 578 NE2 HIS A 35 -9.873 -5.235 -0.961 1.00 0.00 N ATOM 0 H HIS A 35 -4.389 -5.191 1.315 1.00 0.00 H new ATOM 0 HA HIS A 35 -6.044 -3.963 -0.545 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.347 -6.045 1.019 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.994 -4.894 2.171 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.818 -5.095 -1.715 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -11.417 -5.354 0.516 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -10.417 -5.255 -1.823 1.00 0.00 H new ATOM 586 N ARG A 36 -5.912 -2.381 2.350 1.00 0.00 N ATOM 587 CA ARG A 36 -6.220 -1.119 3.010 1.00 0.00 C ATOM 588 C ARG A 36 -5.508 0.042 2.322 1.00 0.00 C ATOM 589 O ARG A 36 -6.077 1.122 2.155 1.00 0.00 O ATOM 590 CB ARG A 36 -5.814 -1.178 4.484 1.00 0.00 C ATOM 591 CG ARG A 36 -6.637 -0.266 5.379 1.00 0.00 C ATOM 592 CD ARG A 36 -6.239 -0.412 6.840 1.00 0.00 C ATOM 593 NE ARG A 36 -7.353 -0.128 7.741 1.00 0.00 N ATOM 594 CZ ARG A 36 -7.841 1.090 7.945 1.00 0.00 C ATOM 595 NH1 ARG A 36 -7.317 2.132 7.314 1.00 0.00 N ATOM 596 NH2 ARG A 36 -8.856 1.268 8.781 1.00 0.00 N ATOM 0 H ARG A 36 -5.372 -3.033 2.918 1.00 0.00 H new ATOM 0 HA ARG A 36 -7.295 -0.955 2.942 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -5.911 -2.204 4.838 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -4.762 -0.908 4.573 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -6.504 0.770 5.066 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.695 -0.500 5.264 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -5.878 -1.425 7.018 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -5.413 0.264 7.060 1.00 0.00 H new ATOM 0 HE ARG A 36 -7.780 -0.908 8.241 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -6.537 1.999 6.670 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -7.694 3.067 7.473 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -9.262 0.469 9.268 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.230 2.204 8.937 1.00 0.00 H new ATOM 610 N LEU A 37 -4.261 -0.186 1.926 1.00 0.00 N ATOM 611 CA LEU A 37 -3.470 0.841 1.256 1.00 0.00 C ATOM 612 C LEU A 37 -4.111 1.244 -0.068 1.00 0.00 C ATOM 613 O LEU A 37 -4.213 2.429 -0.383 1.00 0.00 O ATOM 614 CB LEU A 37 -2.046 0.338 1.014 1.00 0.00 C ATOM 615 CG LEU A 37 -1.178 0.154 2.260 1.00 0.00 C ATOM 616 CD1 LEU A 37 -0.069 -0.852 1.994 1.00 0.00 C ATOM 617 CD2 LEU A 37 -0.596 1.487 2.706 1.00 0.00 C ATOM 0 H LEU A 37 -3.775 -1.073 2.057 1.00 0.00 H new ATOM 0 HA LEU A 37 -3.434 1.718 1.903 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -2.103 -0.617 0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -1.544 1.037 0.346 1.00 0.00 H new ATOM 0 HG LEU A 37 -1.806 -0.232 3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.538 -0.970 2.891 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -0.507 -1.813 1.723 1.00 0.00 H new ATOM 0 HD13 LEU A 37 0.557 -0.495 1.176 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.019 1.337 3.594 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.017 1.902 1.906 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -1.406 2.178 2.938 1.00 0.00 H new ATOM 629 N GLN A 38 -4.543 0.250 -0.838 1.00 0.00 N ATOM 630 CA GLN A 38 -5.176 0.502 -2.127 1.00 0.00 C ATOM 631 C GLN A 38 -6.489 1.258 -1.950 1.00 0.00 C ATOM 632 O GLN A 38 -6.746 2.244 -2.640 1.00 0.00 O ATOM 633 CB GLN A 38 -5.427 -0.815 -2.862 1.00 0.00 C ATOM 634 CG GLN A 38 -4.243 -1.285 -3.691 1.00 0.00 C ATOM 635 CD GLN A 38 -4.574 -2.486 -4.554 1.00 0.00 C ATOM 636 OE1 GLN A 38 -5.659 -2.571 -5.130 1.00 0.00 O ATOM 637 NE2 GLN A 38 -3.639 -3.424 -4.649 1.00 0.00 N ATOM 0 H GLN A 38 -4.466 -0.737 -0.591 1.00 0.00 H new ATOM 0 HA GLN A 38 -4.501 1.118 -2.721 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -5.678 -1.586 -2.133 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -6.293 -0.698 -3.514 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.903 -0.468 -4.327 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.416 -1.537 -3.027 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -2.754 -3.313 -4.155 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -3.806 -4.255 -5.216 1.00 0.00 H new ATOM 646 N ALA A 39 -7.316 0.788 -1.022 1.00 0.00 N ATOM 647 CA ALA A 39 -8.602 1.421 -0.754 1.00 0.00 C ATOM 648 C ALA A 39 -8.426 2.895 -0.406 1.00 0.00 C ATOM 649 O ALA A 39 -9.207 3.743 -0.839 1.00 0.00 O ATOM 650 CB ALA A 39 -9.324 0.693 0.370 1.00 0.00 C ATOM 0 H ALA A 39 -7.119 -0.028 -0.443 1.00 0.00 H new ATOM 0 HA ALA A 39 -9.206 1.358 -1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -10.283 1.176 0.560 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -9.491 -0.345 0.083 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -8.716 0.726 1.274 1.00 0.00 H new ATOM 656 N TYR A 40 -7.398 3.194 0.380 1.00 0.00 N ATOM 657 CA TYR A 40 -7.122 4.566 0.789 1.00 0.00 C ATOM 658 C TYR A 40 -6.646 5.402 -0.394 1.00 0.00 C ATOM 659 O TYR A 40 -7.048 6.555 -0.557 1.00 0.00 O ATOM 660 CB TYR A 40 -6.070 4.587 1.899 1.00 0.00 C ATOM 661 CG TYR A 40 -5.603 5.978 2.264 1.00 0.00 C ATOM 662 CD1 TYR A 40 -6.435 6.854 2.951 1.00 0.00 C ATOM 663 CD2 TYR A 40 -4.330 6.418 1.921 1.00 0.00 C ATOM 664 CE1 TYR A 40 -6.013 8.126 3.286 1.00 0.00 C ATOM 665 CE2 TYR A 40 -3.899 7.688 2.253 1.00 0.00 C ATOM 666 CZ TYR A 40 -4.744 8.538 2.935 1.00 0.00 C ATOM 667 OH TYR A 40 -4.319 9.804 3.267 1.00 0.00 O ATOM 0 H TYR A 40 -6.742 2.505 0.747 1.00 0.00 H new ATOM 0 HA TYR A 40 -8.048 4.999 1.167 1.00 0.00 H new ATOM 0 HB2 TYR A 40 -6.481 4.106 2.787 1.00 0.00 H new ATOM 0 HB3 TYR A 40 -5.210 3.995 1.585 1.00 0.00 H new ATOM 0 HD1 TYR A 40 -7.429 6.535 3.228 1.00 0.00 H new ATOM 0 HD2 TYR A 40 -3.666 5.756 1.386 1.00 0.00 H new ATOM 0 HE1 TYR A 40 -6.673 8.794 3.820 1.00 0.00 H new ATOM 0 HE2 TYR A 40 -2.906 8.013 1.980 1.00 0.00 H new ATOM 0 HH TYR A 40 -3.402 9.935 2.948 1.00 0.00 H new ATOM 677 N LEU A 41 -5.786 4.813 -1.218 1.00 0.00 N ATOM 678 CA LEU A 41 -5.254 5.502 -2.389 1.00 0.00 C ATOM 679 C LEU A 41 -6.372 5.866 -3.361 1.00 0.00 C ATOM 680 O LEU A 41 -6.440 6.994 -3.848 1.00 0.00 O ATOM 681 CB LEU A 41 -4.216 4.627 -3.093 1.00 0.00 C ATOM 682 CG LEU A 41 -2.834 4.569 -2.440 1.00 0.00 C ATOM 683 CD1 LEU A 41 -2.031 3.402 -2.994 1.00 0.00 C ATOM 684 CD2 LEU A 41 -2.089 5.879 -2.651 1.00 0.00 C ATOM 0 H LEU A 41 -5.442 3.860 -1.097 1.00 0.00 H new ATOM 0 HA LEU A 41 -4.776 6.422 -2.052 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.609 3.612 -3.157 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.098 4.988 -4.115 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.965 4.417 -1.369 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -1.051 3.376 -2.518 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.557 2.469 -2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.909 3.523 -4.070 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -1.108 5.820 -2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -1.968 6.061 -3.719 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -2.657 6.696 -2.206 1.00 0.00 H new ATOM 696 N GLU A 42 -7.246 4.904 -3.637 1.00 0.00 N ATOM 697 CA GLU A 42 -8.361 5.125 -4.550 1.00 0.00 C ATOM 698 C GLU A 42 -9.297 6.205 -4.015 1.00 0.00 C ATOM 699 O GLU A 42 -9.766 7.061 -4.765 1.00 0.00 O ATOM 700 CB GLU A 42 -9.138 3.824 -4.766 1.00 0.00 C ATOM 701 CG GLU A 42 -9.684 3.221 -3.483 1.00 0.00 C ATOM 702 CD GLU A 42 -10.559 2.008 -3.735 1.00 0.00 C ATOM 703 OE1 GLU A 42 -10.073 1.049 -4.371 1.00 0.00 O ATOM 704 OE2 GLU A 42 -11.728 2.018 -3.296 1.00 0.00 O ATOM 0 H GLU A 42 -7.204 3.965 -3.242 1.00 0.00 H new ATOM 0 HA GLU A 42 -7.954 5.460 -5.504 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.966 4.014 -5.449 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.486 3.097 -5.250 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.853 2.937 -2.837 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -10.261 3.976 -2.948 1.00 0.00 H new ATOM 711 N GLU A 43 -9.563 6.158 -2.714 1.00 0.00 N ATOM 712 CA GLU A 43 -10.443 7.132 -2.079 1.00 0.00 C ATOM 713 C GLU A 43 -9.813 8.521 -2.086 1.00 0.00 C ATOM 714 O GLU A 43 -10.450 9.503 -2.468 1.00 0.00 O ATOM 715 CB GLU A 43 -10.756 6.709 -0.642 1.00 0.00 C ATOM 716 CG GLU A 43 -11.994 7.377 -0.067 1.00 0.00 C ATOM 717 CD GLU A 43 -12.154 7.126 1.420 1.00 0.00 C ATOM 718 OE1 GLU A 43 -12.758 6.096 1.786 1.00 0.00 O ATOM 719 OE2 GLU A 43 -11.677 7.960 2.218 1.00 0.00 O ATOM 0 H GLU A 43 -9.182 5.456 -2.079 1.00 0.00 H new ATOM 0 HA GLU A 43 -11.371 7.170 -2.649 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -10.890 5.628 -0.611 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.900 6.943 -0.009 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -11.940 8.451 -0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -12.877 7.010 -0.591 1.00 0.00 H new