USER MOD reduce.3.24.130724 H: found=0, std=0, add=283, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 245 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 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= -0.118 K(o=-0.12,f=-2.2!) USER MOD Single : A 21 LYS NZ :NH3+ -160:sc= 0.636 (180deg=0.205) USER MOD Single : A 26 HIS : no HE2:sc= -3.93! K(o=-3.9!,f=-4.6) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.0879 USER MOD Single : A 41 CYS SG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot -110:sc= -0.2 USER MOD ----------------------------------------------------------------- ATOM 125 N LEU A 13 3.809 4.782 -5.535 1.00 0.00 N ATOM 126 CA LEU A 13 3.377 3.403 -5.387 1.00 0.00 C ATOM 127 C LEU A 13 4.317 2.679 -4.421 1.00 0.00 C ATOM 128 O LEU A 13 3.874 2.137 -3.409 1.00 0.00 O ATOM 129 CB LEU A 13 3.263 2.728 -6.756 1.00 0.00 C ATOM 130 CG LEU A 13 1.886 2.164 -7.113 1.00 0.00 C ATOM 131 CD1 LEU A 13 1.539 2.448 -8.575 1.00 0.00 C ATOM 132 CD2 LEU A 13 1.802 0.672 -6.783 1.00 0.00 C ATOM 0 HA LEU A 13 2.379 3.361 -4.952 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.547 3.451 -7.520 1.00 0.00 H new ATOM 0 HB3 LEU A 13 3.989 1.916 -6.800 1.00 0.00 H new ATOM 0 HG LEU A 13 1.140 2.672 -6.501 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.556 2.036 -8.802 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.530 3.525 -8.744 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.284 1.985 -9.222 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.813 0.296 -7.046 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.559 0.131 -7.351 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.974 0.525 -5.717 1.00 0.00 H new ATOM 143 N ALA A 14 5.595 2.693 -4.767 1.00 0.00 N ATOM 144 CA ALA A 14 6.601 2.045 -3.943 1.00 0.00 C ATOM 145 C ALA A 14 6.359 2.401 -2.475 1.00 0.00 C ATOM 146 O ALA A 14 6.166 1.518 -1.641 1.00 0.00 O ATOM 147 CB ALA A 14 7.995 2.457 -4.421 1.00 0.00 C ATOM 0 H ALA A 14 5.958 3.143 -5.607 1.00 0.00 H new ATOM 0 HA ALA A 14 6.532 0.961 -4.035 1.00 0.00 H new ATOM 0 HB1 ALA A 14 8.750 1.971 -3.803 1.00 0.00 H new ATOM 0 HB2 ALA A 14 8.127 2.155 -5.460 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.102 3.539 -4.341 1.00 0.00 H new ATOM 153 N THR A 15 6.376 3.698 -2.204 1.00 0.00 N ATOM 154 CA THR A 15 6.160 4.183 -0.851 1.00 0.00 C ATOM 155 C THR A 15 4.885 3.574 -0.263 1.00 0.00 C ATOM 156 O THR A 15 4.854 3.204 0.909 1.00 0.00 O ATOM 157 CB THR A 15 6.139 5.712 -0.894 1.00 0.00 C ATOM 158 OG1 THR A 15 7.492 6.071 -1.161 1.00 0.00 O ATOM 159 CG2 THR A 15 5.852 6.333 0.474 1.00 0.00 C ATOM 0 H THR A 15 6.536 4.428 -2.898 1.00 0.00 H new ATOM 0 HA THR A 15 6.967 3.873 -0.187 1.00 0.00 H new ATOM 0 HB THR A 15 5.385 6.044 -1.608 1.00 0.00 H new ATOM 0 HG1 THR A 15 7.568 7.047 -1.207 1.00 0.00 H new ATOM 0 HG21 THR A 15 5.848 7.420 0.387 1.00 0.00 H new ATOM 0 HG22 THR A 15 4.879 5.994 0.830 1.00 0.00 H new ATOM 0 HG23 THR A 15 6.624 6.028 1.181 1.00 0.00 H new ATOM 167 N LEU A 16 3.866 3.490 -1.105 1.00 0.00 N ATOM 168 CA LEU A 16 2.592 2.932 -0.682 1.00 0.00 C ATOM 169 C LEU A 16 2.757 1.433 -0.424 1.00 0.00 C ATOM 170 O LEU A 16 2.587 0.972 0.702 1.00 0.00 O ATOM 171 CB LEU A 16 1.498 3.265 -1.700 1.00 0.00 C ATOM 172 CG LEU A 16 1.052 4.727 -1.751 1.00 0.00 C ATOM 173 CD1 LEU A 16 -0.041 4.930 -2.801 1.00 0.00 C ATOM 174 CD2 LEU A 16 0.616 5.216 -0.368 1.00 0.00 C ATOM 0 H LEU A 16 3.896 3.798 -2.077 1.00 0.00 H new ATOM 0 HA LEU A 16 2.270 3.383 0.257 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.852 2.979 -2.690 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.627 2.647 -1.482 1.00 0.00 H new ATOM 0 HG LEU A 16 1.905 5.334 -2.053 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.340 5.978 -2.817 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.340 4.647 -3.782 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.903 4.310 -2.554 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.304 6.258 -0.432 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.217 4.609 -0.013 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.450 5.129 0.328 1.00 0.00 H new ATOM 185 N ALA A 17 3.085 0.714 -1.489 1.00 0.00 N ATOM 186 CA ALA A 17 3.274 -0.723 -1.392 1.00 0.00 C ATOM 187 C ALA A 17 4.017 -1.048 -0.095 1.00 0.00 C ATOM 188 O ALA A 17 3.827 -2.119 0.481 1.00 0.00 O ATOM 189 CB ALA A 17 4.017 -1.224 -2.631 1.00 0.00 C ATOM 0 H ALA A 17 3.224 1.101 -2.423 1.00 0.00 H new ATOM 0 HA ALA A 17 2.313 -1.236 -1.359 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.159 -2.302 -2.559 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.434 -0.994 -3.523 1.00 0.00 H new ATOM 0 HB3 ALA A 17 4.988 -0.734 -2.696 1.00 0.00 H new ATOM 195 N GLN A 18 4.846 -0.106 0.328 1.00 0.00 N ATOM 196 CA GLN A 18 5.617 -0.279 1.547 1.00 0.00 C ATOM 197 C GLN A 18 4.683 -0.416 2.751 1.00 0.00 C ATOM 198 O GLN A 18 4.511 -1.509 3.287 1.00 0.00 O ATOM 199 CB GLN A 18 6.599 0.878 1.744 1.00 0.00 C ATOM 200 CG GLN A 18 8.018 0.357 1.985 1.00 0.00 C ATOM 201 CD GLN A 18 8.296 0.202 3.482 1.00 0.00 C ATOM 202 OE1 GLN A 18 7.441 0.414 4.324 1.00 0.00 O ATOM 203 NE2 GLN A 18 9.539 -0.180 3.763 1.00 0.00 N ATOM 0 H GLN A 18 5.001 0.781 -0.152 1.00 0.00 H new ATOM 0 HA GLN A 18 6.200 -1.196 1.458 1.00 0.00 H new ATOM 0 HB2 GLN A 18 6.589 1.522 0.865 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.283 1.488 2.590 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.147 -0.603 1.486 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.741 1.044 1.546 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.206 -0.341 3.008 1.00 0.00 H new ATOM 0 HE22 GLN A 18 9.825 -0.312 4.733 1.00 0.00 H new ATOM 210 N ARG A 19 4.106 0.711 3.142 1.00 0.00 N ATOM 211 CA ARG A 19 3.194 0.731 4.274 1.00 0.00 C ATOM 212 C ARG A 19 2.239 -0.462 4.206 1.00 0.00 C ATOM 213 O ARG A 19 2.293 -1.354 5.051 1.00 0.00 O ATOM 214 CB ARG A 19 2.381 2.026 4.303 1.00 0.00 C ATOM 215 CG ARG A 19 3.155 3.144 5.007 1.00 0.00 C ATOM 216 CD ARG A 19 3.655 4.182 4.001 1.00 0.00 C ATOM 217 NE ARG A 19 5.123 4.071 3.847 1.00 0.00 N ATOM 218 CZ ARG A 19 6.003 4.369 4.812 1.00 0.00 C ATOM 219 NH1 ARG A 19 5.571 4.799 6.005 1.00 0.00 N ATOM 220 NH2 ARG A 19 7.318 4.239 4.582 1.00 0.00 N ATOM 0 H ARG A 19 4.252 1.616 2.696 1.00 0.00 H new ATOM 0 HA ARG A 19 3.792 0.671 5.183 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.140 2.331 3.285 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.435 1.854 4.817 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.514 3.627 5.744 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.001 2.720 5.549 1.00 0.00 H new ATOM 0 HD2 ARG A 19 3.168 4.031 3.038 1.00 0.00 H new ATOM 0 HD3 ARG A 19 3.391 5.184 4.338 1.00 0.00 H new ATOM 0 HE ARG A 19 5.487 3.748 2.951 1.00 0.00 H new ATOM 0 HH11 ARG A 19 4.571 4.900 6.179 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.242 5.026 6.739 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.647 3.914 3.673 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.989 4.466 5.316 1.00 0.00 H new ATOM 231 N VAL A 20 1.385 -0.438 3.194 1.00 0.00 N ATOM 232 CA VAL A 20 0.418 -1.506 3.005 1.00 0.00 C ATOM 233 C VAL A 20 1.083 -2.850 3.308 1.00 0.00 C ATOM 234 O VAL A 20 0.489 -3.709 3.958 1.00 0.00 O ATOM 235 CB VAL A 20 -0.171 -1.436 1.594 1.00 0.00 C ATOM 236 CG1 VAL A 20 -1.282 -0.386 1.516 1.00 0.00 C ATOM 237 CG2 VAL A 20 0.920 -1.160 0.558 1.00 0.00 C ATOM 0 H VAL A 20 1.342 0.304 2.496 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.416 -1.392 3.697 1.00 0.00 H new ATOM 0 HB VAL A 20 -0.611 -2.407 1.365 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -1.684 -0.356 0.503 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -2.078 -0.645 2.215 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -0.877 0.592 1.775 1.00 0.00 H new ATOM 0 HG21 VAL A 20 0.475 -1.115 -0.436 1.00 0.00 H new ATOM 0 HG22 VAL A 20 1.403 -0.209 0.783 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.661 -1.959 0.588 1.00 0.00 H new ATOM 247 N LYS A 21 2.308 -2.991 2.824 1.00 0.00 N ATOM 248 CA LYS A 21 3.062 -4.215 3.035 1.00 0.00 C ATOM 249 C LYS A 21 3.457 -4.317 4.510 1.00 0.00 C ATOM 250 O LYS A 21 3.299 -5.369 5.126 1.00 0.00 O ATOM 251 CB LYS A 21 4.249 -4.287 2.074 1.00 0.00 C ATOM 252 CG LYS A 21 5.058 -5.567 2.295 1.00 0.00 C ATOM 253 CD LYS A 21 4.973 -6.487 1.075 1.00 0.00 C ATOM 254 CE LYS A 21 6.173 -7.433 1.018 1.00 0.00 C ATOM 255 NZ LYS A 21 5.764 -8.811 1.369 1.00 0.00 N ATOM 0 H LYS A 21 2.798 -2.277 2.285 1.00 0.00 H new ATOM 0 HA LYS A 21 2.446 -5.085 2.808 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.891 -4.252 1.045 1.00 0.00 H new ATOM 0 HB3 LYS A 21 4.891 -3.418 2.218 1.00 0.00 H new ATOM 0 HG2 LYS A 21 6.100 -5.314 2.492 1.00 0.00 H new ATOM 0 HG3 LYS A 21 4.685 -6.090 3.176 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.050 -7.066 1.115 1.00 0.00 H new ATOM 0 HD3 LYS A 21 4.934 -5.888 0.165 1.00 0.00 H new ATOM 0 HE2 LYS A 21 6.607 -7.420 0.018 1.00 0.00 H new ATOM 0 HE3 LYS A 21 6.946 -7.091 1.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.600 -9.359 1.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.083 -8.782 2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 5.321 -9.262 0.544 1.00 0.00 H new ATOM 265 N GLU A 22 3.964 -3.210 5.032 1.00 0.00 N ATOM 266 CA GLU A 22 4.384 -3.161 6.421 1.00 0.00 C ATOM 267 C GLU A 22 3.280 -3.709 7.329 1.00 0.00 C ATOM 268 O GLU A 22 3.562 -4.387 8.316 1.00 0.00 O ATOM 269 CB GLU A 22 4.772 -1.739 6.828 1.00 0.00 C ATOM 270 CG GLU A 22 6.219 -1.685 7.323 1.00 0.00 C ATOM 271 CD GLU A 22 6.316 -2.137 8.782 1.00 0.00 C ATOM 272 OE1 GLU A 22 6.139 -3.353 9.011 1.00 0.00 O ATOM 273 OE2 GLU A 22 6.566 -1.257 9.633 1.00 0.00 O ATOM 0 H GLU A 22 4.093 -2.339 4.517 1.00 0.00 H new ATOM 0 HA GLU A 22 5.267 -3.789 6.535 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.649 -1.068 5.978 1.00 0.00 H new ATOM 0 HB3 GLU A 22 4.102 -1.386 7.612 1.00 0.00 H new ATOM 0 HG2 GLU A 22 6.845 -2.323 6.699 1.00 0.00 H new ATOM 0 HG3 GLU A 22 6.603 -0.669 7.227 1.00 0.00 H new ATOM 278 N VAL A 23 2.046 -3.395 6.961 1.00 0.00 N ATOM 279 CA VAL A 23 0.899 -3.846 7.729 1.00 0.00 C ATOM 280 C VAL A 23 0.557 -5.284 7.331 1.00 0.00 C ATOM 281 O VAL A 23 0.091 -6.067 8.157 1.00 0.00 O ATOM 282 CB VAL A 23 -0.272 -2.880 7.539 1.00 0.00 C ATOM 283 CG1 VAL A 23 -1.539 -3.413 8.213 1.00 0.00 C ATOM 284 CG2 VAL A 23 0.080 -1.485 8.058 1.00 0.00 C ATOM 0 H VAL A 23 1.816 -2.834 6.141 1.00 0.00 H new ATOM 0 HA VAL A 23 1.131 -3.849 8.794 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.471 -2.800 6.470 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -2.356 -2.707 8.063 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.806 -4.375 7.776 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -1.359 -3.537 9.281 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.769 -0.817 7.911 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.318 -1.541 9.120 1.00 0.00 H new ATOM 0 HG23 VAL A 23 0.942 -1.101 7.513 1.00 0.00 H new ATOM 294 N LEU A 24 0.804 -5.588 6.065 1.00 0.00 N ATOM 295 CA LEU A 24 0.530 -6.918 5.548 1.00 0.00 C ATOM 296 C LEU A 24 1.715 -7.385 4.700 1.00 0.00 C ATOM 297 O LEU A 24 1.727 -7.193 3.485 1.00 0.00 O ATOM 298 CB LEU A 24 -0.806 -6.936 4.801 1.00 0.00 C ATOM 299 CG LEU A 24 -1.980 -6.256 5.509 1.00 0.00 C ATOM 300 CD1 LEU A 24 -2.526 -5.096 4.674 1.00 0.00 C ATOM 301 CD2 LEU A 24 -3.070 -7.271 5.863 1.00 0.00 C ATOM 0 H LEU A 24 1.191 -4.936 5.382 1.00 0.00 H new ATOM 0 HA LEU A 24 0.423 -7.631 6.366 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -0.665 -6.456 3.832 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.077 -7.974 4.606 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.616 -5.835 6.446 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.359 -4.630 5.200 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.739 -4.359 4.516 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.869 -5.472 3.710 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.892 -6.761 6.365 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.438 -7.743 4.952 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.657 -8.033 6.525 1.00 0.00 H new ATOM 312 N PRO A 25 2.707 -8.005 5.392 1.00 0.00 N ATOM 313 CA PRO A 25 3.894 -8.501 4.716 1.00 0.00 C ATOM 314 C PRO A 25 3.586 -9.784 3.940 1.00 0.00 C ATOM 315 O PRO A 25 4.264 -10.100 2.963 1.00 0.00 O ATOM 316 CB PRO A 25 4.919 -8.707 5.819 1.00 0.00 C ATOM 317 CG PRO A 25 4.128 -8.761 7.117 1.00 0.00 C ATOM 318 CD PRO A 25 2.727 -8.249 6.831 1.00 0.00 C ATOM 0 HA PRO A 25 4.271 -7.807 3.965 1.00 0.00 H new ATOM 0 HB2 PRO A 25 5.480 -9.629 5.664 1.00 0.00 H new ATOM 0 HB3 PRO A 25 5.643 -7.893 5.836 1.00 0.00 H new ATOM 0 HG2 PRO A 25 4.091 -9.781 7.499 1.00 0.00 H new ATOM 0 HG3 PRO A 25 4.608 -8.151 7.882 1.00 0.00 H new ATOM 0 HD2 PRO A 25 1.972 -8.980 7.119 1.00 0.00 H new ATOM 0 HD3 PRO A 25 2.517 -7.337 7.390 1.00 0.00 H new ATOM 323 N HIS A 26 2.565 -10.488 4.405 1.00 0.00 N ATOM 324 CA HIS A 26 2.159 -11.729 3.766 1.00 0.00 C ATOM 325 C HIS A 26 1.802 -11.461 2.303 1.00 0.00 C ATOM 326 O HIS A 26 2.379 -12.063 1.399 1.00 0.00 O ATOM 327 CB HIS A 26 1.021 -12.393 4.543 1.00 0.00 C ATOM 328 CG HIS A 26 0.002 -11.421 5.090 1.00 0.00 C ATOM 329 ND1 HIS A 26 -1.102 -11.006 4.365 1.00 0.00 N ATOM 330 CD2 HIS A 26 -0.069 -10.788 6.296 1.00 0.00 C ATOM 331 CE1 HIS A 26 -1.798 -10.162 5.112 1.00 0.00 C ATOM 332 NE2 HIS A 26 -1.156 -10.027 6.308 1.00 0.00 N ATOM 0 H HIS A 26 2.007 -10.223 5.216 1.00 0.00 H new ATOM 0 HA HIS A 26 2.989 -12.436 3.777 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.515 -13.104 3.890 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.444 -12.964 5.370 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.339 -11.300 3.417 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.640 -10.889 7.105 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.714 -9.667 4.824 1.00 0.00 H new ATOM 339 N VAL A 27 0.852 -10.557 2.116 1.00 0.00 N ATOM 340 CA VAL A 27 0.411 -10.201 0.778 1.00 0.00 C ATOM 341 C VAL A 27 1.631 -9.896 -0.092 1.00 0.00 C ATOM 342 O VAL A 27 2.607 -9.316 0.381 1.00 0.00 O ATOM 343 CB VAL A 27 -0.582 -9.038 0.846 1.00 0.00 C ATOM 344 CG1 VAL A 27 -0.038 -7.904 1.718 1.00 0.00 C ATOM 345 CG2 VAL A 27 -0.931 -8.533 -0.556 1.00 0.00 C ATOM 0 H VAL A 27 0.375 -10.060 2.869 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.117 -11.035 0.315 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.499 -9.405 1.307 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -0.762 -7.090 1.750 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.137 -8.274 2.728 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.899 -7.539 1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -1.638 -7.707 -0.480 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -0.025 -8.190 -1.055 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.379 -9.342 -1.133 1.00 0.00 H new ATOM 355 N PRO A 28 1.534 -10.312 -1.384 1.00 0.00 N ATOM 356 CA PRO A 28 2.619 -10.089 -2.325 1.00 0.00 C ATOM 357 C PRO A 28 2.670 -8.624 -2.765 1.00 0.00 C ATOM 358 O PRO A 28 1.695 -7.891 -2.610 1.00 0.00 O ATOM 359 CB PRO A 28 2.343 -11.044 -3.475 1.00 0.00 C ATOM 360 CG PRO A 28 0.878 -11.429 -3.356 1.00 0.00 C ATOM 361 CD PRO A 28 0.394 -11.002 -1.980 1.00 0.00 C ATOM 0 HA PRO A 28 3.600 -10.281 -1.890 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.545 -10.568 -4.435 1.00 0.00 H new ATOM 0 HB3 PRO A 28 2.984 -11.924 -3.414 1.00 0.00 H new ATOM 0 HG2 PRO A 28 0.291 -10.943 -4.135 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.754 -12.504 -3.488 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -0.473 -10.345 -2.051 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.094 -11.862 -1.381 1.00 0.00 H new ATOM 366 N LEU A 29 3.820 -8.242 -3.303 1.00 0.00 N ATOM 367 CA LEU A 29 4.012 -6.878 -3.766 1.00 0.00 C ATOM 368 C LEU A 29 3.398 -6.725 -5.159 1.00 0.00 C ATOM 369 O LEU A 29 2.925 -5.648 -5.519 1.00 0.00 O ATOM 370 CB LEU A 29 5.492 -6.494 -3.700 1.00 0.00 C ATOM 371 CG LEU A 29 6.019 -6.093 -2.322 1.00 0.00 C ATOM 372 CD1 LEU A 29 7.529 -6.325 -2.223 1.00 0.00 C ATOM 373 CD2 LEU A 29 5.639 -4.649 -1.987 1.00 0.00 C ATOM 0 H LEU A 29 4.627 -8.853 -3.428 1.00 0.00 H new ATOM 0 HA LEU A 29 3.495 -6.177 -3.111 1.00 0.00 H new ATOM 0 HB2 LEU A 29 6.082 -7.336 -4.062 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.663 -5.666 -4.388 1.00 0.00 H new ATOM 0 HG LEU A 29 5.545 -6.732 -1.577 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.878 -6.032 -1.233 1.00 0.00 H new ATOM 0 HD12 LEU A 29 7.746 -7.381 -2.386 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.039 -5.728 -2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 29 6.026 -4.390 -1.002 1.00 0.00 H new ATOM 0 HD22 LEU A 29 6.066 -3.978 -2.732 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.554 -4.549 -1.988 1.00 0.00 H new ATOM 384 N GLY A 30 3.425 -7.819 -5.906 1.00 0.00 N ATOM 385 CA GLY A 30 2.877 -7.820 -7.252 1.00 0.00 C ATOM 386 C GLY A 30 1.385 -7.487 -7.236 1.00 0.00 C ATOM 387 O GLY A 30 0.917 -6.675 -8.033 1.00 0.00 O ATOM 0 H GLY A 30 3.818 -8.711 -5.605 1.00 0.00 H new ATOM 0 HA2 GLY A 30 3.409 -7.093 -7.866 1.00 0.00 H new ATOM 0 HA3 GLY A 30 3.030 -8.797 -7.710 1.00 0.00 H new ATOM 391 N VAL A 31 0.676 -8.131 -6.321 1.00 0.00 N ATOM 392 CA VAL A 31 -0.754 -7.913 -6.190 1.00 0.00 C ATOM 393 C VAL A 31 -1.006 -6.492 -5.682 1.00 0.00 C ATOM 394 O VAL A 31 -1.844 -5.774 -6.225 1.00 0.00 O ATOM 395 CB VAL A 31 -1.368 -8.988 -5.290 1.00 0.00 C ATOM 396 CG1 VAL A 31 -1.240 -8.603 -3.814 1.00 0.00 C ATOM 397 CG2 VAL A 31 -2.828 -9.248 -5.665 1.00 0.00 C ATOM 0 H VAL A 31 1.066 -8.805 -5.662 1.00 0.00 H new ATOM 0 HA VAL A 31 -1.243 -8.002 -7.160 1.00 0.00 H new ATOM 0 HB VAL A 31 -0.813 -9.914 -5.445 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -1.684 -9.383 -3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.187 -8.491 -3.557 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -1.759 -7.661 -3.638 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -3.241 -10.016 -5.011 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -3.402 -8.328 -5.552 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -2.883 -9.585 -6.700 1.00 0.00 H new ATOM 407 N ILE A 32 -0.264 -6.129 -4.646 1.00 0.00 N ATOM 408 CA ILE A 32 -0.395 -4.806 -4.059 1.00 0.00 C ATOM 409 C ILE A 32 -0.261 -3.749 -5.157 1.00 0.00 C ATOM 410 O ILE A 32 -1.163 -2.937 -5.356 1.00 0.00 O ATOM 411 CB ILE A 32 0.600 -4.629 -2.910 1.00 0.00 C ATOM 412 CG1 ILE A 32 0.317 -5.624 -1.782 1.00 0.00 C ATOM 413 CG2 ILE A 32 0.608 -3.183 -2.409 1.00 0.00 C ATOM 414 CD1 ILE A 32 1.564 -5.851 -0.926 1.00 0.00 C ATOM 0 H ILE A 32 0.430 -6.728 -4.198 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.383 -4.682 -3.616 1.00 0.00 H new ATOM 0 HB ILE A 32 1.600 -4.845 -3.288 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.494 -5.250 -1.157 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.017 -6.572 -2.204 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.323 -3.085 -1.593 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.893 -2.517 -3.224 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.387 -2.916 -2.053 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.336 -6.562 -0.132 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.366 -6.248 -1.549 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.881 -4.905 -0.486 1.00 0.00 H new ATOM 425 N GLN A 33 0.873 -3.795 -5.841 1.00 0.00 N ATOM 426 CA GLN A 33 1.137 -2.851 -6.914 1.00 0.00 C ATOM 427 C GLN A 33 -0.138 -2.592 -7.719 1.00 0.00 C ATOM 428 O GLN A 33 -0.335 -1.494 -8.239 1.00 0.00 O ATOM 429 CB GLN A 33 2.265 -3.351 -7.818 1.00 0.00 C ATOM 430 CG GLN A 33 3.631 -3.136 -7.164 1.00 0.00 C ATOM 431 CD GLN A 33 4.760 -3.624 -8.073 1.00 0.00 C ATOM 432 OE1 GLN A 33 4.986 -4.811 -8.241 1.00 0.00 O ATOM 433 NE2 GLN A 33 5.452 -2.646 -8.649 1.00 0.00 N ATOM 0 H GLN A 33 1.619 -4.470 -5.673 1.00 0.00 H new ATOM 0 HA GLN A 33 1.461 -1.909 -6.472 1.00 0.00 H new ATOM 0 HB2 GLN A 33 2.123 -4.411 -8.030 1.00 0.00 H new ATOM 0 HB3 GLN A 33 2.229 -2.827 -8.773 1.00 0.00 H new ATOM 0 HG2 GLN A 33 3.769 -2.078 -6.943 1.00 0.00 H new ATOM 0 HG3 GLN A 33 3.670 -3.668 -6.213 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.209 -1.673 -8.465 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.226 -2.869 -9.275 1.00 0.00 H new ATOM 440 N ARG A 34 -0.969 -3.620 -7.797 1.00 0.00 N ATOM 441 CA ARG A 34 -2.220 -3.518 -8.530 1.00 0.00 C ATOM 442 C ARG A 34 -3.337 -3.024 -7.608 1.00 0.00 C ATOM 443 O ARG A 34 -3.999 -2.031 -7.906 1.00 0.00 O ATOM 444 CB ARG A 34 -2.620 -4.868 -9.127 1.00 0.00 C ATOM 445 CG ARG A 34 -2.825 -4.760 -10.639 1.00 0.00 C ATOM 446 CD ARG A 34 -2.161 -5.930 -11.367 1.00 0.00 C ATOM 447 NE ARG A 34 -1.389 -5.431 -12.528 1.00 0.00 N ATOM 448 CZ ARG A 34 -0.880 -6.218 -13.485 1.00 0.00 C ATOM 449 NH1 ARG A 34 -1.058 -7.545 -13.428 1.00 0.00 N ATOM 450 NH2 ARG A 34 -0.193 -5.678 -14.502 1.00 0.00 N ATOM 0 H ARG A 34 -0.801 -4.528 -7.365 1.00 0.00 H new ATOM 0 HA ARG A 34 -2.072 -2.805 -9.341 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -1.848 -5.607 -8.913 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -3.538 -5.220 -8.656 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -3.891 -4.744 -10.865 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -2.409 -3.819 -11.000 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -1.502 -6.467 -10.685 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -2.919 -6.639 -11.701 1.00 0.00 H new ATOM 0 HE ARG A 34 -1.235 -4.425 -12.604 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -1.581 -7.957 -12.655 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -0.670 -8.143 -14.157 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -0.058 -4.668 -14.547 1.00 0.00 H new ATOM 0 HH22 ARG A 34 0.195 -6.277 -15.231 1.00 0.00 H new ATOM 461 N ASP A 35 -3.510 -3.739 -6.506 1.00 0.00 N ATOM 462 CA ASP A 35 -4.536 -3.385 -5.539 1.00 0.00 C ATOM 463 C ASP A 35 -4.486 -1.879 -5.277 1.00 0.00 C ATOM 464 O ASP A 35 -5.502 -1.266 -4.955 1.00 0.00 O ATOM 465 CB ASP A 35 -4.309 -4.105 -4.208 1.00 0.00 C ATOM 466 CG ASP A 35 -5.301 -5.230 -3.904 1.00 0.00 C ATOM 467 OD1 ASP A 35 -5.373 -6.162 -4.733 1.00 0.00 O ATOM 468 OD2 ASP A 35 -5.964 -5.131 -2.850 1.00 0.00 O ATOM 0 H ASP A 35 -2.958 -4.561 -6.261 1.00 0.00 H new ATOM 0 HA ASP A 35 -5.502 -3.680 -5.949 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -3.301 -4.519 -4.203 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -4.356 -3.372 -3.403 1.00 0.00 H new ATOM 472 N LEU A 36 -3.291 -1.325 -5.423 1.00 0.00 N ATOM 473 CA LEU A 36 -3.094 0.099 -5.205 1.00 0.00 C ATOM 474 C LEU A 36 -3.761 0.880 -6.340 1.00 0.00 C ATOM 475 O LEU A 36 -4.581 1.762 -6.092 1.00 0.00 O ATOM 476 CB LEU A 36 -1.608 0.414 -5.032 1.00 0.00 C ATOM 477 CG LEU A 36 -1.017 0.127 -3.651 1.00 0.00 C ATOM 478 CD1 LEU A 36 0.507 0.269 -3.665 1.00 0.00 C ATOM 479 CD2 LEU A 36 -1.666 1.010 -2.583 1.00 0.00 C ATOM 0 H LEU A 36 -2.449 -1.836 -5.690 1.00 0.00 H new ATOM 0 HA LEU A 36 -3.572 0.413 -4.277 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -1.047 -0.158 -5.771 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -1.452 1.468 -5.260 1.00 0.00 H new ATOM 0 HG LEU A 36 -1.240 -0.908 -3.392 1.00 0.00 H new ATOM 0 HD11 LEU A 36 0.901 0.060 -2.671 1.00 0.00 H new ATOM 0 HD12 LEU A 36 0.932 -0.436 -4.380 1.00 0.00 H new ATOM 0 HD13 LEU A 36 0.775 1.285 -3.955 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -1.228 0.786 -1.610 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -1.495 2.059 -2.825 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -2.738 0.815 -2.552 1.00 0.00 H new ATOM 490 N ALA A 37 -3.384 0.529 -7.560 1.00 0.00 N ATOM 491 CA ALA A 37 -3.934 1.186 -8.733 1.00 0.00 C ATOM 492 C ALA A 37 -5.461 1.103 -8.687 1.00 0.00 C ATOM 493 O ALA A 37 -6.149 1.895 -9.332 1.00 0.00 O ATOM 494 CB ALA A 37 -3.354 0.548 -9.996 1.00 0.00 C ATOM 0 H ALA A 37 -2.703 -0.203 -7.762 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.660 2.241 -8.746 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -3.767 1.042 -10.876 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.270 0.658 -9.994 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.611 -0.511 -10.020 1.00 0.00 H new ATOM 500 N LYS A 38 -5.949 0.140 -7.920 1.00 0.00 N ATOM 501 CA LYS A 38 -7.381 -0.055 -7.782 1.00 0.00 C ATOM 502 C LYS A 38 -8.005 1.193 -7.155 1.00 0.00 C ATOM 503 O LYS A 38 -8.927 1.781 -7.718 1.00 0.00 O ATOM 504 CB LYS A 38 -7.675 -1.343 -7.009 1.00 0.00 C ATOM 505 CG LYS A 38 -8.597 -2.265 -7.810 1.00 0.00 C ATOM 506 CD LYS A 38 -7.859 -2.878 -9.002 1.00 0.00 C ATOM 507 CE LYS A 38 -8.462 -2.401 -10.325 1.00 0.00 C ATOM 508 NZ LYS A 38 -7.595 -2.788 -11.460 1.00 0.00 N ATOM 0 H LYS A 38 -5.377 -0.515 -7.387 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.842 -0.185 -8.761 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.741 -1.860 -6.788 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -8.139 -1.100 -6.053 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -8.974 -3.058 -7.164 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.462 -1.703 -8.163 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.804 -2.606 -8.960 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -7.910 -3.965 -8.946 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -9.455 -2.832 -10.455 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.584 -1.318 -10.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -8.019 -2.456 -12.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -6.656 -2.357 -11.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -7.500 -3.823 -11.487 1.00 0.00 H new ATOM 518 N THR A 39 -7.475 1.563 -5.998 1.00 0.00 N ATOM 519 CA THR A 39 -7.967 2.731 -5.288 1.00 0.00 C ATOM 520 C THR A 39 -6.860 3.778 -5.152 1.00 0.00 C ATOM 521 O THR A 39 -6.908 4.826 -5.794 1.00 0.00 O ATOM 522 CB THR A 39 -8.532 2.266 -3.945 1.00 0.00 C ATOM 523 OG1 THR A 39 -7.627 1.249 -3.521 1.00 0.00 O ATOM 524 CG2 THR A 39 -9.869 1.535 -4.093 1.00 0.00 C ATOM 0 H THR A 39 -6.709 1.074 -5.535 1.00 0.00 H new ATOM 0 HA THR A 39 -8.768 3.221 -5.841 1.00 0.00 H new ATOM 0 HB THR A 39 -8.659 3.126 -3.288 1.00 0.00 H new ATOM 0 HG1 THR A 39 -7.917 0.893 -2.655 1.00 0.00 H new ATOM 0 HG21 THR A 39 -10.226 1.226 -3.110 1.00 0.00 H new ATOM 0 HG22 THR A 39 -10.599 2.202 -4.551 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.735 0.656 -4.723 1.00 0.00 H new ATOM 532 N GLY A 40 -5.887 3.458 -4.310 1.00 0.00 N ATOM 533 CA GLY A 40 -4.770 4.357 -4.082 1.00 0.00 C ATOM 534 C GLY A 40 -4.805 4.926 -2.661 1.00 0.00 C ATOM 535 O GLY A 40 -4.331 6.034 -2.420 1.00 0.00 O ATOM 0 H GLY A 40 -5.850 2.588 -3.778 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.832 3.825 -4.242 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -4.801 5.172 -4.805 1.00 0.00 H new ATOM 539 N CYS A 41 -5.374 4.140 -1.758 1.00 0.00 N ATOM 540 CA CYS A 41 -5.478 4.551 -0.368 1.00 0.00 C ATOM 541 C CYS A 41 -5.045 3.379 0.513 1.00 0.00 C ATOM 542 O CYS A 41 -5.739 2.366 0.591 1.00 0.00 O ATOM 543 CB CYS A 41 -6.889 5.034 -0.025 1.00 0.00 C ATOM 544 SG CYS A 41 -6.962 6.860 -0.099 1.00 0.00 S ATOM 0 H CYS A 41 -5.767 3.221 -1.962 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.821 5.401 -0.187 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -7.608 4.605 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.167 4.691 0.972 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.165 7.258 0.192 1.00 0.00 H new ATOM 549 N VAL A 42 -3.899 3.554 1.156 1.00 0.00 N ATOM 550 CA VAL A 42 -3.365 2.522 2.029 1.00 0.00 C ATOM 551 C VAL A 42 -4.499 1.940 2.876 1.00 0.00 C ATOM 552 O VAL A 42 -4.661 0.722 2.950 1.00 0.00 O ATOM 553 CB VAL A 42 -2.222 3.090 2.872 1.00 0.00 C ATOM 554 CG1 VAL A 42 -0.972 3.316 2.018 1.00 0.00 C ATOM 555 CG2 VAL A 42 -2.647 4.381 3.574 1.00 0.00 C ATOM 0 H VAL A 42 -3.326 4.395 1.090 1.00 0.00 H new ATOM 0 HA VAL A 42 -2.944 1.705 1.442 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.976 2.357 3.640 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -0.174 3.720 2.641 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -0.650 2.368 1.586 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.200 4.021 1.218 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.816 4.764 4.166 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -2.933 5.123 2.829 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -3.495 4.177 4.228 1.00 0.00 H new ATOM 565 N ASP A 43 -5.255 2.836 3.492 1.00 0.00 N ATOM 566 CA ASP A 43 -6.369 2.426 4.330 1.00 0.00 C ATOM 567 C ASP A 43 -7.306 1.527 3.522 1.00 0.00 C ATOM 568 O ASP A 43 -7.771 0.502 4.019 1.00 0.00 O ATOM 569 CB ASP A 43 -7.172 3.637 4.808 1.00 0.00 C ATOM 570 CG ASP A 43 -7.190 3.843 6.325 1.00 0.00 C ATOM 571 OD1 ASP A 43 -6.815 2.884 7.033 1.00 0.00 O ATOM 572 OD2 ASP A 43 -7.577 4.956 6.742 1.00 0.00 O ATOM 0 H ASP A 43 -5.118 3.845 3.428 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.965 1.897 5.193 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -6.764 4.533 4.340 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -8.199 3.534 4.458 1.00 0.00 H new ATOM 576 N LEU A 44 -7.556 1.942 2.288 1.00 0.00 N ATOM 577 CA LEU A 44 -8.428 1.187 1.406 1.00 0.00 C ATOM 578 C LEU A 44 -7.790 -0.170 1.102 1.00 0.00 C ATOM 579 O LEU A 44 -8.434 -1.208 1.241 1.00 0.00 O ATOM 580 CB LEU A 44 -8.762 2.003 0.156 1.00 0.00 C ATOM 581 CG LEU A 44 -10.041 2.840 0.223 1.00 0.00 C ATOM 582 CD1 LEU A 44 -10.026 3.767 1.440 1.00 0.00 C ATOM 583 CD2 LEU A 44 -10.262 3.609 -1.081 1.00 0.00 C ATOM 0 H LEU A 44 -7.169 2.792 1.879 1.00 0.00 H new ATOM 0 HA LEU A 44 -9.382 0.988 1.894 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -7.926 2.670 -0.052 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -8.843 1.319 -0.689 1.00 0.00 H new ATOM 0 HG LEU A 44 -10.887 2.163 0.344 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -10.946 4.351 1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -9.950 3.172 2.350 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -9.171 4.440 1.374 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.178 4.196 -1.007 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -9.418 4.275 -1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -10.348 2.905 -1.908 1.00 0.00 H new ATOM 594 N THR A 45 -6.531 -0.117 0.694 1.00 0.00 N ATOM 595 CA THR A 45 -5.797 -1.329 0.369 1.00 0.00 C ATOM 596 C THR A 45 -6.092 -2.421 1.399 1.00 0.00 C ATOM 597 O THR A 45 -6.448 -3.541 1.037 1.00 0.00 O ATOM 598 CB THR A 45 -4.314 -0.971 0.269 1.00 0.00 C ATOM 599 OG1 THR A 45 -4.200 -0.312 -0.989 1.00 0.00 O ATOM 600 CG2 THR A 45 -3.422 -2.207 0.125 1.00 0.00 C ATOM 0 H THR A 45 -6.000 0.746 0.581 1.00 0.00 H new ATOM 0 HA THR A 45 -6.111 -1.738 -0.591 1.00 0.00 H new ATOM 0 HB THR A 45 -4.016 -0.409 1.154 1.00 0.00 H new ATOM 0 HG1 THR A 45 -3.705 -0.882 -1.613 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.379 -1.897 0.058 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.553 -2.854 0.993 1.00 0.00 H new ATOM 0 HG23 THR A 45 -3.698 -2.751 -0.778 1.00 0.00 H new ATOM 608 N ILE A 46 -5.930 -2.057 2.663 1.00 0.00 N ATOM 609 CA ILE A 46 -6.173 -2.993 3.748 1.00 0.00 C ATOM 610 C ILE A 46 -7.464 -3.765 3.469 1.00 0.00 C ATOM 611 O ILE A 46 -7.444 -4.988 3.339 1.00 0.00 O ATOM 612 CB ILE A 46 -6.171 -2.264 5.093 1.00 0.00 C ATOM 613 CG1 ILE A 46 -4.740 -2.016 5.579 1.00 0.00 C ATOM 614 CG2 ILE A 46 -7.004 -3.022 6.129 1.00 0.00 C ATOM 615 CD1 ILE A 46 -4.498 -0.527 5.833 1.00 0.00 C ATOM 0 H ILE A 46 -5.634 -1.127 2.960 1.00 0.00 H new ATOM 0 HA ILE A 46 -5.369 -3.726 3.807 1.00 0.00 H new ATOM 0 HB ILE A 46 -6.639 -1.289 4.954 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -4.561 -2.579 6.495 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -4.031 -2.382 4.836 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -6.986 -2.482 7.076 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -8.033 -3.105 5.778 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -6.588 -4.019 6.272 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -3.475 -0.378 6.177 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -4.655 0.030 4.909 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -5.192 -0.170 6.594 1.00 0.00 H new