USER MOD reduce.3.24.130724 H: found=0, std=0, add=279, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 280 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 10 TYR OH : rot 30:sc= -0.0275 USER MOD Set 1.2: A 14 LYS NZ :NH3+ 142:sc= 0.0133 (180deg=-0.257) USER MOD Single : A 9 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.328) USER MOD Single : A 22 GLN : amide:sc= -1.05 K(o=-1,f=-3.3) USER MOD Single : A 24 THR OG1 : rot -120:sc= -0.551 USER MOD Single : A 26 LYS NZ :NH3+ 166:sc=-0.00745 (180deg=-0.218) USER MOD Single : A 27 ASN : amide:sc= -1.33 K(o=-1.3,f=-8.2!) USER MOD Single : A 32 LYS NZ :NH3+ -157:sc= -0.115 (180deg=-0.633) USER MOD ----------------------------------------------------------------- ATOM 90 N VAL A 7 2.098 -7.658 -3.734 1.00 0.00 N ATOM 91 CA VAL A 7 1.784 -6.256 -3.337 1.00 0.00 C ATOM 92 C VAL A 7 2.570 -5.847 -2.094 1.00 0.00 C ATOM 93 O VAL A 7 3.240 -4.835 -2.086 1.00 0.00 O ATOM 94 CB VAL A 7 0.278 -6.169 -3.026 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.055 -4.768 -2.491 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.514 -6.411 -4.309 1.00 0.00 C ATOM 0 HA VAL A 7 2.058 -5.586 -4.152 1.00 0.00 H new ATOM 0 HB VAL A 7 0.017 -6.919 -2.279 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.121 -4.706 -2.271 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.515 -4.581 -1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.204 -4.021 -3.241 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.581 -6.351 -4.095 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.249 -5.655 -5.048 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.278 -7.400 -4.701 1.00 0.00 H new ATOM 106 N ARG A 8 2.476 -6.637 -1.065 1.00 0.00 N ATOM 107 CA ARG A 8 3.216 -6.296 0.175 1.00 0.00 C ATOM 108 C ARG A 8 4.712 -6.179 -0.089 1.00 0.00 C ATOM 109 O ARG A 8 5.397 -5.404 0.549 1.00 0.00 O ATOM 110 CB ARG A 8 2.989 -7.407 1.203 1.00 0.00 C ATOM 111 CG ARG A 8 3.565 -6.952 2.546 1.00 0.00 C ATOM 112 CD ARG A 8 3.218 -7.980 3.630 1.00 0.00 C ATOM 113 NE ARG A 8 3.371 -7.341 4.972 1.00 0.00 N ATOM 114 CZ ARG A 8 4.557 -7.256 5.515 1.00 0.00 C ATOM 115 NH1 ARG A 8 5.439 -6.455 4.984 1.00 0.00 N ATOM 116 NH2 ARG A 8 4.818 -7.975 6.572 1.00 0.00 N ATOM 0 H ARG A 8 1.925 -7.495 -1.029 1.00 0.00 H new ATOM 0 HA ARG A 8 2.851 -5.337 0.543 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.925 -7.621 1.300 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.471 -8.329 0.877 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.647 -6.840 2.470 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.161 -5.976 2.814 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.197 -8.337 3.497 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.872 -8.848 3.549 1.00 0.00 H new ATOM 0 HE ARG A 8 2.555 -6.973 5.461 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.198 -5.907 4.158 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.369 -6.376 5.395 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.102 -8.590 6.960 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.738 -7.923 7.010 1.00 0.00 H new ATOM 130 N LYS A 9 5.198 -6.948 -1.027 1.00 0.00 N ATOM 131 CA LYS A 9 6.642 -6.885 -1.335 1.00 0.00 C ATOM 132 C LYS A 9 7.025 -5.495 -1.804 1.00 0.00 C ATOM 133 O LYS A 9 8.070 -4.989 -1.458 1.00 0.00 O ATOM 134 CB LYS A 9 6.932 -7.894 -2.454 1.00 0.00 C ATOM 135 CG LYS A 9 6.354 -9.267 -2.073 1.00 0.00 C ATOM 136 CD LYS A 9 6.860 -9.680 -0.679 1.00 0.00 C ATOM 137 CE LYS A 9 6.715 -11.197 -0.518 1.00 0.00 C ATOM 138 NZ LYS A 9 5.339 -11.629 -0.884 1.00 0.00 N ATOM 0 H LYS A 9 4.657 -7.609 -1.585 1.00 0.00 H new ATOM 0 HA LYS A 9 7.219 -7.118 -0.440 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.492 -7.550 -3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 9 8.007 -7.973 -2.617 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.265 -9.226 -2.077 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.648 -10.013 -2.812 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.903 -9.388 -0.556 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.291 -9.164 0.095 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.443 -11.707 -1.149 1.00 0.00 H new ATOM 0 HE3 LYS A 9 6.931 -11.482 0.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.150 -12.568 -0.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 4.650 -10.945 -0.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.254 -11.676 -1.919 1.00 0.00 H new ATOM 152 N TYR A 10 6.183 -4.901 -2.593 1.00 0.00 N ATOM 153 CA TYR A 10 6.496 -3.552 -3.080 1.00 0.00 C ATOM 154 C TYR A 10 6.665 -2.612 -1.887 1.00 0.00 C ATOM 155 O TYR A 10 7.617 -1.868 -1.802 1.00 0.00 O ATOM 156 CB TYR A 10 5.321 -3.085 -3.965 1.00 0.00 C ATOM 157 CG TYR A 10 5.341 -1.569 -4.092 1.00 0.00 C ATOM 158 CD1 TYR A 10 4.725 -0.799 -3.142 1.00 0.00 C ATOM 159 CD2 TYR A 10 5.978 -0.962 -5.142 1.00 0.00 C ATOM 160 CE1 TYR A 10 4.740 0.567 -3.232 1.00 0.00 C ATOM 161 CE2 TYR A 10 5.997 0.412 -5.245 1.00 0.00 C ATOM 162 CZ TYR A 10 5.377 1.192 -4.287 1.00 0.00 C ATOM 163 OH TYR A 10 5.394 2.567 -4.383 1.00 0.00 O ATOM 0 H TYR A 10 5.299 -5.294 -2.916 1.00 0.00 H new ATOM 0 HA TYR A 10 7.421 -3.551 -3.657 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.393 -3.543 -4.952 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.375 -3.410 -3.531 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.222 -1.274 -2.313 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.468 -1.564 -5.893 1.00 0.00 H new ATOM 0 HE1 TYR A 10 4.251 1.160 -2.473 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.499 0.882 -6.078 1.00 0.00 H new ATOM 0 HH TYR A 10 5.366 2.958 -3.485 1.00 0.00 H new ATOM 173 N ALA A 11 5.731 -2.671 -0.998 1.00 0.00 N ATOM 174 CA ALA A 11 5.795 -1.805 0.197 1.00 0.00 C ATOM 175 C ALA A 11 7.153 -1.899 0.856 1.00 0.00 C ATOM 176 O ALA A 11 7.719 -0.909 1.274 1.00 0.00 O ATOM 177 CB ALA A 11 4.742 -2.296 1.194 1.00 0.00 C ATOM 0 H ALA A 11 4.919 -3.286 -1.046 1.00 0.00 H new ATOM 0 HA ALA A 11 5.617 -0.771 -0.100 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.768 -1.672 2.088 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.754 -2.236 0.738 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.953 -3.330 1.467 1.00 0.00 H new ATOM 183 N ARG A 12 7.645 -3.091 0.938 1.00 0.00 N ATOM 184 CA ARG A 12 8.969 -3.290 1.564 1.00 0.00 C ATOM 185 C ARG A 12 10.060 -2.554 0.788 1.00 0.00 C ATOM 186 O ARG A 12 10.919 -1.921 1.373 1.00 0.00 O ATOM 187 CB ARG A 12 9.285 -4.791 1.559 1.00 0.00 C ATOM 188 CG ARG A 12 8.230 -5.537 2.401 1.00 0.00 C ATOM 189 CD ARG A 12 8.423 -5.224 3.905 1.00 0.00 C ATOM 190 NE ARG A 12 7.621 -4.016 4.257 1.00 0.00 N ATOM 191 CZ ARG A 12 7.356 -3.762 5.511 1.00 0.00 C ATOM 192 NH1 ARG A 12 7.819 -4.566 6.433 1.00 0.00 N ATOM 193 NH2 ARG A 12 6.639 -2.711 5.802 1.00 0.00 N ATOM 0 H ARG A 12 7.189 -3.938 0.599 1.00 0.00 H new ATOM 0 HA ARG A 12 8.943 -2.896 2.580 1.00 0.00 H new ATOM 0 HB2 ARG A 12 9.286 -5.171 0.537 1.00 0.00 H new ATOM 0 HB3 ARG A 12 10.281 -4.966 1.965 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.229 -5.242 2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 12 8.313 -6.611 2.232 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.108 -6.074 4.510 1.00 0.00 H new ATOM 0 HD3 ARG A 12 9.477 -5.052 4.121 1.00 0.00 H new ATOM 0 HE ARG A 12 7.282 -3.393 3.524 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.378 -5.377 6.168 1.00 0.00 H new ATOM 0 HH12 ARG A 12 7.621 -4.382 7.417 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.296 -2.105 5.056 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.421 -2.496 6.775 1.00 0.00 H new ATOM 207 N GLU A 13 10.008 -2.650 -0.513 1.00 0.00 N ATOM 208 CA GLU A 13 11.037 -1.959 -1.336 1.00 0.00 C ATOM 209 C GLU A 13 11.094 -0.471 -1.001 1.00 0.00 C ATOM 210 O GLU A 13 12.141 0.055 -0.676 1.00 0.00 O ATOM 211 CB GLU A 13 10.662 -2.108 -2.821 1.00 0.00 C ATOM 212 CG GLU A 13 10.849 -3.562 -3.253 1.00 0.00 C ATOM 213 CD GLU A 13 10.512 -3.693 -4.740 1.00 0.00 C ATOM 214 OE1 GLU A 13 9.328 -3.785 -5.019 1.00 0.00 O ATOM 215 OE2 GLU A 13 11.455 -3.691 -5.512 1.00 0.00 O ATOM 0 H GLU A 13 9.305 -3.172 -1.036 1.00 0.00 H new ATOM 0 HA GLU A 13 12.009 -2.407 -1.128 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.628 -1.801 -2.978 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.285 -1.454 -3.431 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.876 -3.878 -3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.205 -4.215 -2.663 1.00 0.00 H new ATOM 222 N LYS A 14 9.964 0.177 -1.085 1.00 0.00 N ATOM 223 CA LYS A 14 9.929 1.631 -0.777 1.00 0.00 C ATOM 224 C LYS A 14 9.896 1.872 0.730 1.00 0.00 C ATOM 225 O LYS A 14 10.217 2.948 1.194 1.00 0.00 O ATOM 226 CB LYS A 14 8.649 2.228 -1.400 1.00 0.00 C ATOM 227 CG LYS A 14 8.447 1.652 -2.804 1.00 0.00 C ATOM 228 CD LYS A 14 9.696 1.923 -3.652 1.00 0.00 C ATOM 229 CE LYS A 14 9.357 1.697 -5.130 1.00 0.00 C ATOM 230 NZ LYS A 14 8.521 2.817 -5.650 1.00 0.00 N ATOM 0 H LYS A 14 9.070 -0.236 -1.352 1.00 0.00 H new ATOM 0 HA LYS A 14 10.825 2.100 -1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 14 7.786 1.999 -0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.728 3.314 -1.449 1.00 0.00 H new ATOM 0 HG2 LYS A 14 8.260 0.580 -2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.572 2.103 -3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 14 10.041 2.945 -3.497 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.508 1.263 -3.347 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.275 1.620 -5.712 1.00 0.00 H new ATOM 0 HE3 LYS A 14 8.825 0.753 -5.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 8.805 3.038 -6.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 7.519 2.538 -5.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 8.655 3.657 -5.052 1.00 0.00 H new ATOM 244 N GLY A 15 9.514 0.869 1.467 1.00 0.00 N ATOM 245 CA GLY A 15 9.457 1.028 2.947 1.00 0.00 C ATOM 246 C GLY A 15 8.222 1.844 3.338 1.00 0.00 C ATOM 247 O GLY A 15 8.308 3.036 3.564 1.00 0.00 O ATOM 0 H GLY A 15 9.240 -0.048 1.113 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.423 0.049 3.425 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.359 1.525 3.303 1.00 0.00 H new ATOM 251 N VAL A 16 7.093 1.182 3.407 1.00 0.00 N ATOM 252 CA VAL A 16 5.833 1.894 3.780 1.00 0.00 C ATOM 253 C VAL A 16 4.904 0.969 4.570 1.00 0.00 C ATOM 254 O VAL A 16 4.799 -0.208 4.282 1.00 0.00 O ATOM 255 CB VAL A 16 5.129 2.331 2.462 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.651 2.665 2.726 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.822 3.581 1.916 1.00 0.00 C ATOM 0 H VAL A 16 6.990 0.184 3.222 1.00 0.00 H new ATOM 0 HA VAL A 16 6.066 2.756 4.405 1.00 0.00 H new ATOM 0 HB VAL A 16 5.190 1.513 1.744 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.174 2.969 1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.144 1.785 3.123 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.585 3.478 3.449 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.334 3.893 0.993 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.756 4.384 2.651 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.870 3.358 1.715 1.00 0.00 H new ATOM 267 N ASP A 17 4.249 1.527 5.555 1.00 0.00 N ATOM 268 CA ASP A 17 3.325 0.710 6.377 1.00 0.00 C ATOM 269 C ASP A 17 1.990 0.536 5.657 1.00 0.00 C ATOM 270 O ASP A 17 1.135 1.398 5.710 1.00 0.00 O ATOM 271 CB ASP A 17 3.084 1.444 7.704 1.00 0.00 C ATOM 272 CG ASP A 17 2.223 0.572 8.624 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.844 -0.494 8.162 1.00 0.00 O ATOM 274 OD2 ASP A 17 1.995 1.021 9.735 1.00 0.00 O ATOM 0 H ASP A 17 4.317 2.509 5.820 1.00 0.00 H new ATOM 0 HA ASP A 17 3.763 -0.273 6.551 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.036 1.669 8.185 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.587 2.397 7.519 1.00 0.00 H new ATOM 279 N ILE A 18 1.843 -0.582 4.997 1.00 0.00 N ATOM 280 CA ILE A 18 0.578 -0.857 4.255 1.00 0.00 C ATOM 281 C ILE A 18 -0.649 -0.396 5.046 1.00 0.00 C ATOM 282 O ILE A 18 -1.609 0.096 4.488 1.00 0.00 O ATOM 283 CB ILE A 18 0.515 -2.386 4.012 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.386 -2.696 2.812 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.052 -3.110 5.266 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.245 -4.178 2.425 1.00 0.00 C ATOM 0 H ILE A 18 2.546 -1.318 4.940 1.00 0.00 H new ATOM 0 HA ILE A 18 0.572 -0.307 3.314 1.00 0.00 H new ATOM 0 HB ILE A 18 1.526 -2.740 3.812 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.424 -2.472 3.057 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.114 -2.063 1.968 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.090 -4.183 5.080 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.593 -2.913 6.123 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.056 -2.742 5.475 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -0.887 -4.394 1.571 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.792 -4.388 2.161 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.539 -4.804 3.268 1.00 0.00 H new ATOM 298 N ARG A 19 -0.585 -0.580 6.319 1.00 0.00 N ATOM 299 CA ARG A 19 -1.725 -0.170 7.191 1.00 0.00 C ATOM 300 C ARG A 19 -2.101 1.307 7.005 1.00 0.00 C ATOM 301 O ARG A 19 -3.196 1.624 6.586 1.00 0.00 O ATOM 302 CB ARG A 19 -1.305 -0.369 8.657 1.00 0.00 C ATOM 303 CG ARG A 19 -1.218 -1.864 8.963 1.00 0.00 C ATOM 304 CD ARG A 19 -0.537 -2.052 10.321 1.00 0.00 C ATOM 305 NE ARG A 19 -1.297 -1.289 11.353 1.00 0.00 N ATOM 306 CZ ARG A 19 -1.036 -1.484 12.616 1.00 0.00 C ATOM 307 NH1 ARG A 19 0.134 -1.140 13.080 1.00 0.00 N ATOM 308 NH2 ARG A 19 -1.953 -2.018 13.375 1.00 0.00 N ATOM 0 H ARG A 19 0.207 -0.998 6.808 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.588 -0.778 6.921 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.341 0.107 8.838 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.026 0.108 9.321 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.215 -2.305 8.977 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.654 -2.376 8.184 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.504 -3.110 10.583 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.494 -1.702 10.277 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.015 -0.620 11.073 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.828 -0.726 12.458 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.355 -1.285 14.065 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.857 -2.276 12.978 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.766 -2.178 14.365 1.00 0.00 H new ATOM 322 N LEU A 20 -1.179 2.177 7.322 1.00 0.00 N ATOM 323 CA LEU A 20 -1.448 3.632 7.182 1.00 0.00 C ATOM 324 C LEU A 20 -1.984 3.996 5.807 1.00 0.00 C ATOM 325 O LEU A 20 -2.548 5.056 5.624 1.00 0.00 O ATOM 326 CB LEU A 20 -0.131 4.393 7.398 1.00 0.00 C ATOM 327 CG LEU A 20 0.491 3.978 8.740 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.822 4.723 8.916 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.463 4.352 9.894 1.00 0.00 C ATOM 0 H LEU A 20 -0.251 1.939 7.672 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.204 3.901 7.920 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.561 4.180 6.584 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.314 5.467 7.388 1.00 0.00 H new ATOM 0 HG LEU A 20 0.660 2.901 8.752 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.276 4.438 9.865 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.495 4.463 8.099 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.641 5.798 8.908 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -0.018 4.056 10.844 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.632 5.429 9.892 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.414 3.836 9.762 1.00 0.00 H new ATOM 341 N VAL A 21 -1.808 3.127 4.860 1.00 0.00 N ATOM 342 CA VAL A 21 -2.317 3.446 3.502 1.00 0.00 C ATOM 343 C VAL A 21 -3.838 3.464 3.468 1.00 0.00 C ATOM 344 O VAL A 21 -4.489 2.657 4.096 1.00 0.00 O ATOM 345 CB VAL A 21 -1.801 2.388 2.512 1.00 0.00 C ATOM 346 CG1 VAL A 21 -2.085 2.858 1.081 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.290 2.236 2.689 1.00 0.00 C ATOM 0 H VAL A 21 -1.343 2.225 4.961 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.959 4.438 3.225 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.298 1.436 2.697 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.721 2.112 0.374 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.159 2.991 0.948 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.577 3.806 0.902 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.085 1.488 1.991 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.197 3.191 2.493 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.073 1.921 3.710 1.00 0.00 H new ATOM 357 N GLN A 22 -4.376 4.407 2.722 1.00 0.00 N ATOM 358 CA GLN A 22 -5.856 4.528 2.606 1.00 0.00 C ATOM 359 C GLN A 22 -6.243 4.859 1.165 1.00 0.00 C ATOM 360 O GLN A 22 -6.716 5.938 0.871 1.00 0.00 O ATOM 361 CB GLN A 22 -6.305 5.683 3.545 1.00 0.00 C ATOM 362 CG GLN A 22 -6.660 5.111 4.937 1.00 0.00 C ATOM 363 CD GLN A 22 -8.133 4.672 4.956 1.00 0.00 C ATOM 364 OE1 GLN A 22 -8.504 3.685 4.356 1.00 0.00 O ATOM 365 NE2 GLN A 22 -8.998 5.377 5.633 1.00 0.00 N ATOM 0 H GLN A 22 -3.845 5.096 2.190 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.338 3.591 2.885 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.509 6.421 3.636 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -7.168 6.196 3.120 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -6.015 4.263 5.168 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -6.485 5.864 5.706 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.693 6.208 6.140 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -9.979 5.097 5.655 1.00 0.00 H new ATOM 374 N GLY A 23 -6.027 3.918 0.290 1.00 0.00 N ATOM 375 CA GLY A 23 -6.375 4.154 -1.148 1.00 0.00 C ATOM 376 C GLY A 23 -7.818 3.738 -1.411 1.00 0.00 C ATOM 377 O GLY A 23 -8.744 4.332 -0.893 1.00 0.00 O ATOM 0 H GLY A 23 -5.629 3.003 0.500 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.241 5.207 -1.395 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.702 3.587 -1.791 1.00 0.00 H new ATOM 381 N THR A 24 -7.982 2.721 -2.208 1.00 0.00 N ATOM 382 CA THR A 24 -9.343 2.252 -2.516 1.00 0.00 C ATOM 383 C THR A 24 -9.919 1.509 -1.318 1.00 0.00 C ATOM 384 O THR A 24 -11.061 1.700 -0.949 1.00 0.00 O ATOM 385 CB THR A 24 -9.240 1.294 -3.707 1.00 0.00 C ATOM 386 OG1 THR A 24 -7.962 0.708 -3.595 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.192 2.072 -5.029 1.00 0.00 C ATOM 0 H THR A 24 -7.228 2.200 -2.655 1.00 0.00 H new ATOM 0 HA THR A 24 -9.994 3.095 -2.748 1.00 0.00 H new ATOM 0 HB THR A 24 -10.081 0.601 -3.703 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.438 0.911 -4.398 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.119 1.372 -5.861 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.099 2.667 -5.134 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.324 2.731 -5.032 1.00 0.00 H new ATOM 395 N GLY A 25 -9.107 0.670 -0.735 1.00 0.00 N ATOM 396 CA GLY A 25 -9.563 -0.108 0.441 1.00 0.00 C ATOM 397 C GLY A 25 -8.354 -0.604 1.234 1.00 0.00 C ATOM 398 O GLY A 25 -7.607 -1.437 0.764 1.00 0.00 O ATOM 0 H GLY A 25 -8.146 0.493 -1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.196 0.512 1.076 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.169 -0.954 0.116 1.00 0.00 H new ATOM 402 N LYS A 26 -8.181 -0.075 2.418 1.00 0.00 N ATOM 403 CA LYS A 26 -7.027 -0.508 3.250 1.00 0.00 C ATOM 404 C LYS A 26 -7.278 -1.883 3.864 1.00 0.00 C ATOM 405 O LYS A 26 -7.160 -2.065 5.059 1.00 0.00 O ATOM 406 CB LYS A 26 -6.831 0.518 4.382 1.00 0.00 C ATOM 407 CG LYS A 26 -8.155 0.727 5.127 1.00 0.00 C ATOM 408 CD LYS A 26 -7.890 1.546 6.395 1.00 0.00 C ATOM 409 CE LYS A 26 -9.220 1.818 7.106 1.00 0.00 C ATOM 410 NZ LYS A 26 -9.794 0.551 7.635 1.00 0.00 N ATOM 0 H LYS A 26 -8.785 0.631 2.839 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.140 -0.570 2.620 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.065 0.168 5.074 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.481 1.465 3.971 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.870 1.245 4.487 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.597 -0.235 5.386 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.214 1.005 7.057 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.401 2.486 6.140 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.066 2.523 7.922 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.922 2.281 6.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.556 0.770 8.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -10.177 -0.012 6.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.050 0.008 8.119 1.00 0.00 H new ATOM 424 N ASN A 27 -7.615 -2.832 3.029 1.00 0.00 N ATOM 425 CA ASN A 27 -7.882 -4.212 3.529 1.00 0.00 C ATOM 426 C ASN A 27 -7.435 -5.246 2.497 1.00 0.00 C ATOM 427 O ASN A 27 -6.694 -4.938 1.591 1.00 0.00 O ATOM 428 CB ASN A 27 -9.405 -4.344 3.770 1.00 0.00 C ATOM 429 CG ASN A 27 -10.158 -3.619 2.651 1.00 0.00 C ATOM 430 OD1 ASN A 27 -9.621 -3.354 1.593 1.00 0.00 O ATOM 431 ND2 ASN A 27 -11.405 -3.278 2.847 1.00 0.00 N ATOM 0 H ASN A 27 -7.717 -2.710 2.021 1.00 0.00 H new ATOM 0 HA ASN A 27 -7.329 -4.388 4.452 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.691 -5.395 3.795 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.670 -3.918 4.738 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -11.922 -2.792 2.114 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -11.861 -3.498 3.733 1.00 0.00 H new ATOM 438 N GLY A 28 -7.887 -6.449 2.650 1.00 0.00 N ATOM 439 CA GLY A 28 -7.487 -7.503 1.680 1.00 0.00 C ATOM 440 C GLY A 28 -7.694 -7.014 0.245 1.00 0.00 C ATOM 441 O GLY A 28 -7.203 -7.614 -0.693 1.00 0.00 O ATOM 0 H GLY A 28 -8.512 -6.752 3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -6.441 -7.769 1.833 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -8.074 -8.406 1.852 1.00 0.00 H new ATOM 445 N ARG A 29 -8.418 -5.924 0.099 1.00 0.00 N ATOM 446 CA ARG A 29 -8.674 -5.373 -1.275 1.00 0.00 C ATOM 447 C ARG A 29 -7.774 -4.188 -1.595 1.00 0.00 C ATOM 448 O ARG A 29 -8.176 -3.272 -2.287 1.00 0.00 O ATOM 449 CB ARG A 29 -10.142 -4.907 -1.350 1.00 0.00 C ATOM 450 CG ARG A 29 -11.084 -6.043 -0.847 1.00 0.00 C ATOM 451 CD ARG A 29 -11.442 -5.815 0.630 1.00 0.00 C ATOM 452 NE ARG A 29 -12.283 -6.949 1.107 1.00 0.00 N ATOM 453 CZ ARG A 29 -13.341 -7.299 0.424 1.00 0.00 C ATOM 454 NH1 ARG A 29 -14.209 -6.380 0.088 1.00 0.00 N ATOM 455 NH2 ARG A 29 -13.498 -8.552 0.101 1.00 0.00 N ATOM 0 H ARG A 29 -8.839 -5.397 0.864 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.464 -6.161 -1.998 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.280 -4.012 -0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.396 -4.639 -2.376 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -11.992 -6.067 -1.450 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.596 -7.010 -0.966 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.535 -5.741 1.230 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -11.979 -4.874 0.746 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.035 -7.449 1.961 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -14.054 -5.409 0.359 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -15.041 -6.634 -0.445 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -12.801 -9.242 0.381 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.318 -8.842 -0.432 1.00 0.00 H new ATOM 469 N VAL A 30 -6.578 -4.220 -1.091 1.00 0.00 N ATOM 470 CA VAL A 30 -5.646 -3.092 -1.368 1.00 0.00 C ATOM 471 C VAL A 30 -5.103 -3.231 -2.792 1.00 0.00 C ATOM 472 O VAL A 30 -4.980 -4.329 -3.299 1.00 0.00 O ATOM 473 CB VAL A 30 -4.472 -3.150 -0.330 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.205 -2.487 -0.907 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.891 -2.389 0.935 1.00 0.00 C ATOM 0 H VAL A 30 -6.205 -4.967 -0.506 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.162 -2.136 -1.279 1.00 0.00 H new ATOM 0 HB VAL A 30 -4.255 -4.193 -0.101 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.401 -2.537 -0.172 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.901 -3.011 -1.813 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.416 -1.444 -1.144 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.082 -2.423 1.665 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -5.107 -1.351 0.681 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.782 -2.852 1.360 1.00 0.00 H new ATOM 485 N LEU A 31 -4.790 -2.112 -3.414 1.00 0.00 N ATOM 486 CA LEU A 31 -4.249 -2.171 -4.824 1.00 0.00 C ATOM 487 C LEU A 31 -2.762 -1.836 -4.854 1.00 0.00 C ATOM 488 O LEU A 31 -2.174 -1.492 -3.848 1.00 0.00 O ATOM 489 CB LEU A 31 -5.014 -1.115 -5.675 1.00 0.00 C ATOM 490 CG LEU A 31 -6.259 -1.758 -6.303 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.237 -2.163 -5.194 1.00 0.00 C ATOM 492 CD2 LEU A 31 -6.928 -0.737 -7.226 1.00 0.00 C ATOM 0 H LEU A 31 -4.882 -1.176 -3.019 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.385 -3.178 -5.218 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.305 -0.272 -5.049 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.363 -0.722 -6.456 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.974 -2.643 -6.873 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.122 -2.620 -5.638 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.755 -2.878 -4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.531 -1.279 -4.627 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.814 -1.182 -7.679 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.217 0.141 -6.648 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.230 -0.442 -8.009 1.00 0.00 H new ATOM 504 N LYS A 32 -2.175 -1.961 -6.015 1.00 0.00 N ATOM 505 CA LYS A 32 -0.735 -1.652 -6.134 1.00 0.00 C ATOM 506 C LYS A 32 -0.560 -0.148 -6.167 1.00 0.00 C ATOM 507 O LYS A 32 0.374 0.390 -5.604 1.00 0.00 O ATOM 508 CB LYS A 32 -0.199 -2.255 -7.441 1.00 0.00 C ATOM 509 CG LYS A 32 1.330 -2.253 -7.396 1.00 0.00 C ATOM 510 CD LYS A 32 1.878 -2.873 -8.681 1.00 0.00 C ATOM 511 CE LYS A 32 3.406 -2.758 -8.673 1.00 0.00 C ATOM 512 NZ LYS A 32 3.820 -1.328 -8.692 1.00 0.00 N ATOM 0 H LYS A 32 -2.633 -2.262 -6.875 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.190 -2.070 -5.288 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.571 -3.272 -7.568 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.552 -1.677 -8.295 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.700 -1.234 -7.285 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.680 -2.815 -6.530 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.579 -3.919 -8.753 1.00 0.00 H new ATOM 0 HD3 LYS A 32 1.466 -2.363 -9.552 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.809 -3.248 -7.787 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.820 -3.274 -9.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.786 -1.251 -9.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.168 -0.786 -9.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.796 -0.947 -7.725 1.00 0.00 H new ATOM 526 N GLU A 33 -1.474 0.511 -6.835 1.00 0.00 N ATOM 527 CA GLU A 33 -1.392 1.982 -6.924 1.00 0.00 C ATOM 528 C GLU A 33 -1.791 2.578 -5.586 1.00 0.00 C ATOM 529 O GLU A 33 -1.672 3.767 -5.361 1.00 0.00 O ATOM 530 CB GLU A 33 -2.378 2.461 -8.005 1.00 0.00 C ATOM 531 CG GLU A 33 -2.254 3.978 -8.170 1.00 0.00 C ATOM 532 CD GLU A 33 -2.943 4.402 -9.468 1.00 0.00 C ATOM 533 OE1 GLU A 33 -3.947 3.780 -9.778 1.00 0.00 O ATOM 534 OE2 GLU A 33 -2.430 5.329 -10.075 1.00 0.00 O ATOM 0 H GLU A 33 -2.266 0.087 -7.317 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.378 2.292 -7.177 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -2.168 1.963 -8.951 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -3.398 2.197 -7.726 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -2.709 4.486 -7.320 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -1.204 4.269 -8.190 1.00 0.00 H new ATOM 541 N ASP A 34 -2.257 1.715 -4.722 1.00 0.00 N ATOM 542 CA ASP A 34 -2.679 2.157 -3.387 1.00 0.00 C ATOM 543 C ASP A 34 -1.475 2.697 -2.619 1.00 0.00 C ATOM 544 O ASP A 34 -1.460 3.839 -2.189 1.00 0.00 O ATOM 545 CB ASP A 34 -3.247 0.904 -2.670 1.00 0.00 C ATOM 546 CG ASP A 34 -4.348 1.295 -1.693 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.074 2.166 -0.887 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.404 0.687 -1.808 1.00 0.00 O ATOM 0 H ASP A 34 -2.359 0.716 -4.898 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.425 2.950 -3.446 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.640 0.204 -3.407 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.447 0.390 -2.137 1.00 0.00 H new ATOM 553 N ILE A 35 -0.483 1.863 -2.474 1.00 0.00 N ATOM 554 CA ILE A 35 0.722 2.290 -1.752 1.00 0.00 C ATOM 555 C ILE A 35 1.525 3.277 -2.587 1.00 0.00 C ATOM 556 O ILE A 35 2.218 4.122 -2.059 1.00 0.00 O ATOM 557 CB ILE A 35 1.576 1.057 -1.467 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.689 -0.056 -0.907 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.643 1.443 -0.417 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.548 -1.163 -0.277 1.00 0.00 C ATOM 0 H ILE A 35 -0.465 0.907 -2.828 1.00 0.00 H new ATOM 0 HA ILE A 35 0.432 2.780 -0.822 1.00 0.00 H new ATOM 0 HB ILE A 35 2.054 0.706 -2.381 1.00 0.00 H new ATOM 0 HG12 ILE A 35 0.009 0.354 -0.160 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.074 -0.474 -1.704 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.267 0.577 -0.197 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.265 2.248 -0.809 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.151 1.777 0.496 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.900 -1.947 0.116 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.210 -1.585 -1.033 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.144 -0.744 0.534 1.00 0.00 H new ATOM 572 N ASP A 36 1.428 3.156 -3.879 1.00 0.00 N ATOM 573 CA ASP A 36 2.185 4.089 -4.744 1.00 0.00 C ATOM 574 C ASP A 36 1.872 5.522 -4.346 1.00 0.00 C ATOM 575 O ASP A 36 2.757 6.357 -4.248 1.00 0.00 O ATOM 576 CB ASP A 36 1.753 3.871 -6.200 1.00 0.00 C ATOM 577 CG ASP A 36 2.633 4.718 -7.120 1.00 0.00 C ATOM 578 OD1 ASP A 36 2.549 5.928 -6.987 1.00 0.00 O ATOM 579 OD2 ASP A 36 3.343 4.108 -7.903 1.00 0.00 O ATOM 0 H ASP A 36 0.864 2.460 -4.366 1.00 0.00 H new ATOM 0 HA ASP A 36 3.254 3.906 -4.634 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.840 2.817 -6.463 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.706 4.145 -6.326 1.00 0.00 H new ATOM 584 N ALA A 37 0.611 5.781 -4.113 1.00 0.00 N ATOM 585 CA ALA A 37 0.206 7.146 -3.720 1.00 0.00 C ATOM 586 C ALA A 37 0.706 7.469 -2.319 1.00 0.00 C ATOM 587 O ALA A 37 1.065 8.593 -2.031 1.00 0.00 O ATOM 588 CB ALA A 37 -1.330 7.221 -3.725 1.00 0.00 C ATOM 0 H ALA A 37 -0.148 5.102 -4.180 1.00 0.00 H new ATOM 0 HA ALA A 37 0.633 7.862 -4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.646 8.223 -3.437 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.702 6.997 -4.725 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.732 6.496 -3.017 1.00 0.00 H new ATOM 594 N PHE A 38 0.724 6.469 -1.465 1.00 0.00 N ATOM 595 CA PHE A 38 1.201 6.706 -0.078 1.00 0.00 C ATOM 596 C PHE A 38 2.457 7.555 -0.064 1.00 0.00 C ATOM 597 O PHE A 38 2.444 8.691 0.368 1.00 0.00 O ATOM 598 CB PHE A 38 1.556 5.371 0.559 1.00 0.00 C ATOM 599 CG PHE A 38 1.874 5.613 2.016 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.855 5.726 2.918 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.185 5.707 2.454 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.118 5.921 4.253 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.454 5.904 3.791 1.00 0.00 C ATOM 604 CZ PHE A 38 2.420 6.011 4.692 1.00 0.00 C ATOM 0 H PHE A 38 0.431 5.514 -1.672 1.00 0.00 H new ATOM 0 HA PHE A 38 0.406 7.218 0.464 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.726 4.671 0.462 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.411 4.924 0.052 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.168 5.661 2.579 1.00 0.00 H new ATOM 0 HD2 PHE A 38 3.997 5.626 1.747 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.304 6.004 4.957 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.476 5.974 4.132 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.629 6.165 5.740 1.00 0.00 H new ATOM 614 N LEU A 39 3.524 6.980 -0.544 1.00 0.00 N ATOM 615 CA LEU A 39 4.799 7.719 -0.574 1.00 0.00 C ATOM 616 C LEU A 39 4.786 8.783 -1.668 1.00 0.00 C ATOM 617 O LEU A 39 4.774 9.966 -1.385 1.00 0.00 O ATOM 618 CB LEU A 39 5.925 6.709 -0.857 1.00 0.00 C ATOM 619 CG LEU A 39 7.277 7.297 -0.409 1.00 0.00 C ATOM 620 CD1 LEU A 39 8.349 6.205 -0.519 1.00 0.00 C ATOM 621 CD2 LEU A 39 7.661 8.494 -1.315 1.00 0.00 C ATOM 0 H LEU A 39 3.560 6.030 -0.915 1.00 0.00 H new ATOM 0 HA LEU A 39 4.953 8.219 0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.731 5.776 -0.328 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.955 6.472 -1.921 1.00 0.00 H new ATOM 0 HG LEU A 39 7.202 7.646 0.621 1.00 0.00 H new ATOM 0 HD11 LEU A 39 9.312 6.608 -0.205 1.00 0.00 H new ATOM 0 HD12 LEU A 39 8.080 5.365 0.122 1.00 0.00 H new ATOM 0 HD13 LEU A 39 8.418 5.865 -1.552 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.618 8.903 -0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.742 8.157 -2.348 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.894 9.265 -1.244 1.00 0.00 H new