USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 308 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 16 GLN : amide:sc= -4.8! C(o=-26!,f=-29!) USER MOD Set 1.2: A 17 MET CE :methyl 153:sc= -21.5! (180deg=-20!) USER MOD Set 1.3: A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0997 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 35 THR OG1 : rot -65:sc= -8.19! USER MOD Single : A 36 LYS NZ :NH3+ -161:sc= 0 (180deg=-0.144) USER MOD Single : A 37 ASN : amide:sc= -0.542 X(o=-0.54,f=-0.75) USER MOD Single : A 38 TYR OH : rot 150:sc= -0.409 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN :FLIP amide:sc= -0.09 F(o=-1.4,f=-0.09) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 7.131 4.198 1.972 1.00 0.00 N ATOM 125 CA LEU A 10 6.118 3.679 1.010 1.00 0.00 C ATOM 126 C LEU A 10 6.680 2.426 0.348 1.00 0.00 C ATOM 127 O LEU A 10 6.032 1.401 0.291 1.00 0.00 O ATOM 128 CB LEU A 10 5.890 4.802 -0.010 1.00 0.00 C ATOM 129 CG LEU A 10 5.371 4.212 -1.323 1.00 0.00 C ATOM 130 CD1 LEU A 10 4.524 5.257 -2.053 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.556 3.811 -2.204 1.00 0.00 C ATOM 0 HA LEU A 10 5.175 3.408 1.485 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.174 5.523 0.383 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.821 5.341 -0.186 1.00 0.00 H new ATOM 0 HG LEU A 10 4.761 3.334 -1.111 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.154 4.837 -2.988 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.680 5.544 -1.426 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.133 6.135 -2.266 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.188 3.390 -3.140 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.166 4.689 -2.416 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.160 3.067 -1.685 1.00 0.00 H new ATOM 143 N ILE A 11 7.894 2.492 -0.127 1.00 0.00 N ATOM 144 CA ILE A 11 8.501 1.295 -0.751 1.00 0.00 C ATOM 145 C ILE A 11 8.522 0.175 0.292 1.00 0.00 C ATOM 146 O ILE A 11 8.305 -0.980 -0.015 1.00 0.00 O ATOM 147 CB ILE A 11 9.913 1.749 -1.167 1.00 0.00 C ATOM 148 CG1 ILE A 11 9.958 1.915 -2.688 1.00 0.00 C ATOM 149 CG2 ILE A 11 10.967 0.723 -0.741 1.00 0.00 C ATOM 150 CD1 ILE A 11 9.535 0.606 -3.355 1.00 0.00 C ATOM 0 H ILE A 11 8.486 3.323 -0.108 1.00 0.00 H new ATOM 0 HA ILE A 11 7.961 0.909 -1.616 1.00 0.00 H new ATOM 0 HB ILE A 11 10.133 2.696 -0.674 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.295 2.724 -2.996 1.00 0.00 H new ATOM 0 HG13 ILE A 11 10.964 2.189 -3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.955 1.068 -1.047 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.943 0.605 0.342 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.754 -0.235 -1.215 1.00 0.00 H new ATOM 0 HD11 ILE A 11 9.567 0.723 -4.438 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.216 -0.191 -3.056 1.00 0.00 H new ATOM 0 HD13 ILE A 11 8.521 0.352 -3.047 1.00 0.00 H new ATOM 162 N GLU A 12 8.761 0.516 1.532 1.00 0.00 N ATOM 163 CA GLU A 12 8.767 -0.519 2.589 1.00 0.00 C ATOM 164 C GLU A 12 7.405 -1.206 2.623 1.00 0.00 C ATOM 165 O GLU A 12 7.291 -2.390 2.372 1.00 0.00 O ATOM 166 CB GLU A 12 9.026 0.229 3.884 1.00 0.00 C ATOM 167 CG GLU A 12 10.317 -0.286 4.524 1.00 0.00 C ATOM 168 CD GLU A 12 10.273 -1.813 4.604 1.00 0.00 C ATOM 169 OE1 GLU A 12 9.188 -2.347 4.768 1.00 0.00 O ATOM 170 OE2 GLU A 12 11.325 -2.423 4.502 1.00 0.00 O ATOM 0 H GLU A 12 8.951 1.466 1.850 1.00 0.00 H new ATOM 0 HA GLU A 12 9.520 -1.289 2.422 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.106 1.298 3.688 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.189 0.092 4.569 1.00 0.00 H new ATOM 0 HG2 GLU A 12 11.179 0.033 3.938 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.435 0.138 5.521 1.00 0.00 H new ATOM 177 N SER A 13 6.362 -0.472 2.910 1.00 0.00 N ATOM 178 CA SER A 13 5.023 -1.081 2.932 1.00 0.00 C ATOM 179 C SER A 13 4.742 -1.711 1.569 1.00 0.00 C ATOM 180 O SER A 13 4.049 -2.703 1.462 1.00 0.00 O ATOM 181 CB SER A 13 4.086 0.088 3.220 1.00 0.00 C ATOM 182 OG SER A 13 4.694 0.949 4.174 1.00 0.00 O ATOM 0 H SER A 13 6.391 0.524 3.129 1.00 0.00 H new ATOM 0 HA SER A 13 4.908 -1.872 3.673 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.874 0.635 2.301 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.132 -0.279 3.599 1.00 0.00 H new ATOM 0 HG SER A 13 4.097 1.703 4.362 1.00 0.00 H new ATOM 188 N LEU A 14 5.303 -1.158 0.527 1.00 0.00 N ATOM 189 CA LEU A 14 5.092 -1.747 -0.823 1.00 0.00 C ATOM 190 C LEU A 14 5.848 -3.068 -0.913 1.00 0.00 C ATOM 191 O LEU A 14 5.424 -4.001 -1.565 1.00 0.00 O ATOM 192 CB LEU A 14 5.684 -0.735 -1.806 1.00 0.00 C ATOM 193 CG LEU A 14 4.566 -0.112 -2.638 1.00 0.00 C ATOM 194 CD1 LEU A 14 3.712 -1.219 -3.256 1.00 0.00 C ATOM 195 CD2 LEU A 14 3.691 0.763 -1.739 1.00 0.00 C ATOM 0 H LEU A 14 5.895 -0.328 0.554 1.00 0.00 H new ATOM 0 HA LEU A 14 4.041 -1.943 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.223 0.042 -1.263 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.406 -1.227 -2.459 1.00 0.00 H new ATOM 0 HG LEU A 14 5.000 0.498 -3.431 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.914 -0.774 -3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.335 -1.845 -3.896 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.278 -1.829 -2.464 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.892 1.209 -2.331 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.258 0.152 -0.947 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.299 1.553 -1.297 1.00 0.00 H new ATOM 207 N SER A 15 6.974 -3.151 -0.258 1.00 0.00 N ATOM 208 CA SER A 15 7.764 -4.402 -0.300 1.00 0.00 C ATOM 209 C SER A 15 6.980 -5.543 0.343 1.00 0.00 C ATOM 210 O SER A 15 6.989 -6.657 -0.139 1.00 0.00 O ATOM 211 CB SER A 15 9.031 -4.100 0.496 1.00 0.00 C ATOM 212 OG SER A 15 10.057 -5.005 0.106 1.00 0.00 O ATOM 0 H SER A 15 7.377 -2.401 0.304 1.00 0.00 H new ATOM 0 HA SER A 15 7.992 -4.712 -1.320 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.349 -3.073 0.319 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.834 -4.193 1.564 1.00 0.00 H new ATOM 0 HG SER A 15 10.873 -4.813 0.614 1.00 0.00 H new ATOM 218 N GLN A 16 6.302 -5.288 1.431 1.00 0.00 N ATOM 219 CA GLN A 16 5.540 -6.372 2.078 1.00 0.00 C ATOM 220 C GLN A 16 4.330 -6.752 1.216 1.00 0.00 C ATOM 221 O GLN A 16 3.846 -7.864 1.273 1.00 0.00 O ATOM 222 CB GLN A 16 5.151 -5.800 3.448 1.00 0.00 C ATOM 223 CG GLN A 16 3.757 -5.177 3.402 1.00 0.00 C ATOM 224 CD GLN A 16 2.738 -6.165 3.975 1.00 0.00 C ATOM 225 OE1 GLN A 16 2.431 -7.164 3.357 1.00 0.00 O ATOM 226 NE2 GLN A 16 2.197 -5.925 5.138 1.00 0.00 N ATOM 0 H GLN A 16 6.249 -4.379 1.890 1.00 0.00 H new ATOM 0 HA GLN A 16 6.105 -7.297 2.194 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.176 -6.591 4.197 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.880 -5.049 3.753 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.742 -4.250 3.975 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.495 -4.922 2.375 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.455 -5.086 5.657 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.516 -6.577 5.528 1.00 0.00 H new ATOM 235 N MET A 17 3.858 -5.851 0.394 1.00 0.00 N ATOM 236 CA MET A 17 2.711 -6.188 -0.485 1.00 0.00 C ATOM 237 C MET A 17 3.243 -6.957 -1.692 1.00 0.00 C ATOM 238 O MET A 17 2.513 -7.644 -2.378 1.00 0.00 O ATOM 239 CB MET A 17 2.123 -4.834 -0.902 1.00 0.00 C ATOM 240 CG MET A 17 1.014 -4.357 0.070 1.00 0.00 C ATOM 241 SD MET A 17 1.122 -5.177 1.690 1.00 0.00 S ATOM 242 CE MET A 17 1.419 -3.695 2.680 1.00 0.00 C ATOM 0 H MET A 17 4.219 -4.902 0.297 1.00 0.00 H new ATOM 0 HA MET A 17 1.955 -6.809 -0.004 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.918 -4.089 -0.938 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.713 -4.912 -1.909 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.091 -3.278 0.205 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.037 -4.554 -0.371 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.054 -3.856 3.695 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.488 -3.484 2.708 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.894 -2.849 2.236 1.00 0.00 H new ATOM 252 N LEU A 18 4.524 -6.858 -1.941 1.00 0.00 N ATOM 253 CA LEU A 18 5.114 -7.599 -3.085 1.00 0.00 C ATOM 254 C LEU A 18 5.234 -9.074 -2.720 1.00 0.00 C ATOM 255 O LEU A 18 5.280 -9.940 -3.571 1.00 0.00 O ATOM 256 CB LEU A 18 6.496 -6.978 -3.301 1.00 0.00 C ATOM 257 CG LEU A 18 6.959 -7.249 -4.732 1.00 0.00 C ATOM 258 CD1 LEU A 18 7.521 -5.963 -5.341 1.00 0.00 C ATOM 259 CD2 LEU A 18 8.049 -8.324 -4.720 1.00 0.00 C ATOM 0 H LEU A 18 5.182 -6.296 -1.400 1.00 0.00 H new ATOM 0 HA LEU A 18 4.507 -7.533 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.457 -5.904 -3.117 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.209 -7.397 -2.591 1.00 0.00 H new ATOM 0 HG LEU A 18 6.113 -7.593 -5.327 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.851 -6.158 -6.362 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.747 -5.196 -5.350 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.367 -5.618 -4.746 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.380 -8.518 -5.740 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.894 -7.979 -4.124 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.650 -9.242 -4.287 1.00 0.00 H new ATOM 271 N SER A 19 5.271 -9.363 -1.451 1.00 0.00 N ATOM 272 CA SER A 19 5.372 -10.783 -1.009 1.00 0.00 C ATOM 273 C SER A 19 4.004 -11.276 -0.532 1.00 0.00 C ATOM 274 O SER A 19 3.891 -11.964 0.462 1.00 0.00 O ATOM 275 CB SER A 19 6.373 -10.772 0.144 1.00 0.00 C ATOM 276 OG SER A 19 7.656 -11.141 -0.343 1.00 0.00 O ATOM 0 H SER A 19 5.236 -8.676 -0.698 1.00 0.00 H new ATOM 0 HA SER A 19 5.691 -11.448 -1.812 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.414 -9.781 0.595 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.055 -11.464 0.924 1.00 0.00 H new ATOM 0 HG SER A 19 8.301 -11.133 0.395 1.00 0.00 H new ATOM 282 N MET A 20 2.963 -10.921 -1.235 1.00 0.00 N ATOM 283 CA MET A 20 1.599 -11.356 -0.825 1.00 0.00 C ATOM 284 C MET A 20 0.838 -11.937 -2.010 1.00 0.00 C ATOM 285 O MET A 20 0.408 -13.074 -1.999 1.00 0.00 O ATOM 286 CB MET A 20 0.923 -10.090 -0.323 1.00 0.00 C ATOM 287 CG MET A 20 -0.259 -10.451 0.583 1.00 0.00 C ATOM 288 SD MET A 20 0.317 -11.468 1.967 1.00 0.00 S ATOM 289 CE MET A 20 0.160 -10.209 3.257 1.00 0.00 C ATOM 0 H MET A 20 2.999 -10.347 -2.077 1.00 0.00 H new ATOM 0 HA MET A 20 1.629 -12.137 -0.065 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.639 -9.479 0.226 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.576 -9.494 -1.167 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.732 -9.543 0.959 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.015 -10.991 0.013 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.469 -10.628 4.214 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.794 -9.357 3.013 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.878 -9.882 3.322 1.00 0.00 H new ATOM 299 N GLY A 21 0.651 -11.149 -3.013 1.00 0.00 N ATOM 300 CA GLY A 21 -0.100 -11.600 -4.201 1.00 0.00 C ATOM 301 C GLY A 21 -1.120 -10.525 -4.501 1.00 0.00 C ATOM 302 O GLY A 21 -2.294 -10.777 -4.679 1.00 0.00 O ATOM 0 H GLY A 21 0.994 -10.190 -3.063 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.569 -11.747 -5.049 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.589 -12.556 -4.011 1.00 0.00 H new ATOM 306 N PHE A 22 -0.668 -9.314 -4.486 1.00 0.00 N ATOM 307 CA PHE A 22 -1.575 -8.173 -4.689 1.00 0.00 C ATOM 308 C PHE A 22 -1.685 -7.739 -6.143 1.00 0.00 C ATOM 309 O PHE A 22 -0.942 -8.155 -7.009 1.00 0.00 O ATOM 310 CB PHE A 22 -0.959 -7.069 -3.844 1.00 0.00 C ATOM 311 CG PHE A 22 -1.298 -7.299 -2.403 1.00 0.00 C ATOM 312 CD1 PHE A 22 -1.836 -8.522 -1.983 1.00 0.00 C ATOM 313 CD2 PHE A 22 -1.093 -6.275 -1.488 1.00 0.00 C ATOM 314 CE1 PHE A 22 -2.168 -8.712 -0.649 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.431 -6.460 -0.152 1.00 0.00 C ATOM 316 CZ PHE A 22 -1.972 -7.682 0.267 1.00 0.00 C ATOM 0 H PHE A 22 0.310 -9.064 -4.339 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.597 -8.427 -4.407 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.123 -7.055 -3.977 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -1.333 -6.097 -4.167 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.992 -9.317 -2.697 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.671 -5.336 -1.814 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.577 -9.656 -0.322 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.277 -5.663 0.561 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.238 -7.826 1.304 1.00 0.00 H new ATOM 326 N SER A 23 -2.642 -6.896 -6.386 1.00 0.00 N ATOM 327 CA SER A 23 -2.898 -6.378 -7.746 1.00 0.00 C ATOM 328 C SER A 23 -2.401 -4.939 -7.884 1.00 0.00 C ATOM 329 O SER A 23 -1.476 -4.514 -7.218 1.00 0.00 O ATOM 330 CB SER A 23 -4.418 -6.404 -7.877 1.00 0.00 C ATOM 331 OG SER A 23 -4.786 -7.177 -9.012 1.00 0.00 O ATOM 0 H SER A 23 -3.276 -6.535 -5.673 1.00 0.00 H new ATOM 0 HA SER A 23 -2.388 -6.966 -8.509 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.863 -6.827 -6.977 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.802 -5.389 -7.976 1.00 0.00 H new ATOM 0 HG SER A 23 -5.762 -7.194 -9.094 1.00 0.00 H new ATOM 337 N ASP A 24 -3.029 -4.185 -8.744 1.00 0.00 N ATOM 338 CA ASP A 24 -2.633 -2.766 -8.943 1.00 0.00 C ATOM 339 C ASP A 24 -3.648 -2.081 -9.864 1.00 0.00 C ATOM 340 O ASP A 24 -3.302 -1.234 -10.664 1.00 0.00 O ATOM 341 CB ASP A 24 -1.253 -2.819 -9.593 1.00 0.00 C ATOM 342 CG ASP A 24 -0.457 -1.576 -9.197 1.00 0.00 C ATOM 343 OD1 ASP A 24 -0.918 -0.857 -8.327 1.00 0.00 O ATOM 344 OD2 ASP A 24 0.600 -1.364 -9.770 1.00 0.00 O ATOM 0 H ASP A 24 -3.808 -4.497 -9.323 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.607 -2.201 -8.012 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.725 -3.719 -9.277 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.351 -2.871 -10.677 1.00 0.00 H new ATOM 349 N GLU A 25 -4.900 -2.450 -9.749 1.00 0.00 N ATOM 350 CA GLU A 25 -5.954 -1.832 -10.609 1.00 0.00 C ATOM 351 C GLU A 25 -5.684 -0.342 -10.781 1.00 0.00 C ATOM 352 O GLU A 25 -5.115 0.092 -11.762 1.00 0.00 O ATOM 353 CB GLU A 25 -7.263 -2.057 -9.850 1.00 0.00 C ATOM 354 CG GLU A 25 -7.698 -3.516 -10.003 1.00 0.00 C ATOM 355 CD GLU A 25 -8.045 -3.794 -11.466 1.00 0.00 C ATOM 356 OE1 GLU A 25 -8.695 -2.957 -12.070 1.00 0.00 O ATOM 357 OE2 GLU A 25 -7.657 -4.842 -11.958 1.00 0.00 O ATOM 0 H GLU A 25 -5.238 -3.155 -9.094 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.982 -2.267 -11.608 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.130 -1.815 -8.796 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -8.037 -1.393 -10.235 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.899 -4.181 -9.675 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.561 -3.718 -9.369 1.00 0.00 H new ATOM 364 N GLY A 26 -6.078 0.436 -9.823 1.00 0.00 N ATOM 365 CA GLY A 26 -5.839 1.904 -9.904 1.00 0.00 C ATOM 366 C GLY A 26 -4.428 2.210 -9.398 1.00 0.00 C ATOM 367 O GLY A 26 -4.213 3.149 -8.657 1.00 0.00 O ATOM 0 H GLY A 26 -6.559 0.122 -8.980 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.952 2.247 -10.932 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.577 2.439 -9.306 1.00 0.00 H new ATOM 371 N GLY A 27 -3.463 1.422 -9.792 1.00 0.00 N ATOM 372 CA GLY A 27 -2.068 1.659 -9.339 1.00 0.00 C ATOM 373 C GLY A 27 -2.056 2.004 -7.850 1.00 0.00 C ATOM 374 O GLY A 27 -1.334 2.880 -7.418 1.00 0.00 O ATOM 0 H GLY A 27 -3.585 0.621 -10.412 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.462 0.771 -9.520 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.623 2.472 -9.913 1.00 0.00 H new ATOM 378 N TRP A 28 -2.847 1.330 -7.054 1.00 0.00 N ATOM 379 CA TRP A 28 -2.861 1.642 -5.606 1.00 0.00 C ATOM 380 C TRP A 28 -1.591 1.122 -4.935 1.00 0.00 C ATOM 381 O TRP A 28 -1.128 1.689 -3.970 1.00 0.00 O ATOM 382 CB TRP A 28 -4.103 0.947 -5.057 1.00 0.00 C ATOM 383 CG TRP A 28 -4.025 -0.518 -5.273 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.732 -1.192 -6.191 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.244 -1.497 -4.561 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.416 -2.538 -6.101 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.505 -2.769 -5.110 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.339 -1.408 -3.510 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -2.891 -3.910 -4.628 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.725 -2.543 -3.019 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.994 -3.797 -3.574 1.00 0.00 C ATOM 0 H TRP A 28 -3.477 0.584 -7.348 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.889 2.715 -5.416 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.202 1.157 -3.992 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.993 1.344 -5.545 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.434 -0.757 -6.887 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.813 -3.263 -6.698 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.115 -0.445 -3.075 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.106 -4.874 -5.064 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.029 -2.461 -2.197 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.505 -4.677 -3.184 1.00 0.00 H new ATOM 402 N LEU A 29 -1.001 0.072 -5.435 1.00 0.00 N ATOM 403 CA LEU A 29 0.247 -0.414 -4.793 1.00 0.00 C ATOM 404 C LEU A 29 1.159 0.791 -4.534 1.00 0.00 C ATOM 405 O LEU A 29 1.959 0.797 -3.623 1.00 0.00 O ATOM 406 CB LEU A 29 0.864 -1.388 -5.800 1.00 0.00 C ATOM 407 CG LEU A 29 0.621 -2.830 -5.338 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.355 -3.800 -6.263 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.145 -3.019 -3.913 1.00 0.00 C ATOM 0 H LEU A 29 -1.322 -0.460 -6.244 1.00 0.00 H new ATOM 0 HA LEU A 29 0.083 -0.909 -3.836 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.426 -1.233 -6.786 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.934 -1.201 -5.893 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.450 -3.029 -5.365 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.179 -4.823 -5.931 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.986 -3.681 -7.282 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.424 -3.589 -6.237 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.968 -4.046 -3.593 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.215 -2.810 -3.888 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.626 -2.335 -3.241 1.00 0.00 H new ATOM 421 N THR A 30 1.009 1.826 -5.322 1.00 0.00 N ATOM 422 CA THR A 30 1.827 3.058 -5.123 1.00 0.00 C ATOM 423 C THR A 30 0.993 4.143 -4.420 1.00 0.00 C ATOM 424 O THR A 30 1.457 4.806 -3.513 1.00 0.00 O ATOM 425 CB THR A 30 2.211 3.515 -6.531 1.00 0.00 C ATOM 426 OG1 THR A 30 3.157 2.608 -7.080 1.00 0.00 O ATOM 427 CG2 THR A 30 2.824 4.917 -6.465 1.00 0.00 C ATOM 0 H THR A 30 0.350 1.869 -6.099 1.00 0.00 H new ATOM 0 HA THR A 30 2.702 2.872 -4.500 1.00 0.00 H new ATOM 0 HB THR A 30 1.322 3.539 -7.161 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.403 2.899 -7.983 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.097 5.242 -7.469 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.098 5.612 -6.044 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.714 4.896 -5.836 1.00 0.00 H new ATOM 435 N ARG A 31 -0.233 4.336 -4.843 1.00 0.00 N ATOM 436 CA ARG A 31 -1.098 5.387 -4.215 1.00 0.00 C ATOM 437 C ARG A 31 -1.832 4.830 -2.991 1.00 0.00 C ATOM 438 O ARG A 31 -2.015 5.528 -2.014 1.00 0.00 O ATOM 439 CB ARG A 31 -2.099 5.777 -5.304 1.00 0.00 C ATOM 440 CG ARG A 31 -2.607 7.197 -5.046 1.00 0.00 C ATOM 441 CD ARG A 31 -2.877 7.894 -6.382 1.00 0.00 C ATOM 442 NE ARG A 31 -3.674 9.102 -6.028 1.00 0.00 N ATOM 443 CZ ARG A 31 -4.967 9.104 -6.202 1.00 0.00 C ATOM 444 NH1 ARG A 31 -5.674 8.064 -5.854 1.00 0.00 N ATOM 445 NH2 ARG A 31 -5.554 10.148 -6.722 1.00 0.00 N ATOM 0 H ARG A 31 -0.674 3.810 -5.598 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.513 6.238 -3.866 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.626 5.721 -6.284 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.934 5.077 -5.313 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.519 7.166 -4.449 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.870 7.760 -4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -1.947 8.166 -6.881 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -3.426 7.244 -7.063 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.209 9.927 -5.650 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.216 7.249 -5.446 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.685 8.066 -5.990 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.002 10.962 -6.992 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.565 10.150 -6.858 1.00 0.00 H new ATOM 459 N LEU A 32 -2.248 3.585 -3.041 1.00 0.00 N ATOM 460 CA LEU A 32 -2.968 2.970 -1.878 1.00 0.00 C ATOM 461 C LEU A 32 -2.415 3.547 -0.577 1.00 0.00 C ATOM 462 O LEU A 32 -3.124 4.138 0.213 1.00 0.00 O ATOM 463 CB LEU A 32 -2.656 1.485 -1.943 1.00 0.00 C ATOM 464 CG LEU A 32 -3.544 0.735 -0.949 1.00 0.00 C ATOM 465 CD1 LEU A 32 -5.004 0.831 -1.393 1.00 0.00 C ATOM 466 CD2 LEU A 32 -3.123 -0.735 -0.897 1.00 0.00 C ATOM 0 H LEU A 32 -2.119 2.966 -3.841 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.040 3.164 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.825 1.111 -2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.605 1.313 -1.711 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.436 1.180 0.040 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.636 0.296 -0.684 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.305 1.878 -1.429 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.113 0.387 -2.383 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.756 -1.270 -0.189 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.230 -1.179 -1.887 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.083 -0.805 -0.579 1.00 0.00 H new ATOM 478 N LEU A 33 -1.128 3.411 -0.380 1.00 0.00 N ATOM 479 CA LEU A 33 -0.492 3.980 0.829 1.00 0.00 C ATOM 480 C LEU A 33 -0.892 5.441 0.924 1.00 0.00 C ATOM 481 O LEU A 33 -1.541 5.867 1.855 1.00 0.00 O ATOM 482 CB LEU A 33 1.005 3.866 0.557 1.00 0.00 C ATOM 483 CG LEU A 33 1.525 2.523 1.059 1.00 0.00 C ATOM 484 CD1 LEU A 33 1.336 1.471 -0.032 1.00 0.00 C ATOM 485 CD2 LEU A 33 3.011 2.649 1.395 1.00 0.00 C ATOM 0 H LEU A 33 -0.493 2.926 -1.014 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.778 3.480 1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.197 3.964 -0.511 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.536 4.679 1.052 1.00 0.00 H new ATOM 0 HG LEU A 33 0.975 2.226 1.952 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.706 0.509 0.322 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.277 1.385 -0.275 1.00 0.00 H new ATOM 0 HD13 LEU A 33 1.890 1.767 -0.923 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.385 1.690 1.754 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.562 2.942 0.502 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.146 3.404 2.169 1.00 0.00 H new ATOM 497 N GLN A 34 -0.520 6.204 -0.055 1.00 0.00 N ATOM 498 CA GLN A 34 -0.875 7.632 -0.064 1.00 0.00 C ATOM 499 C GLN A 34 -2.377 7.794 0.197 1.00 0.00 C ATOM 500 O GLN A 34 -2.810 8.762 0.790 1.00 0.00 O ATOM 501 CB GLN A 34 -0.506 8.080 -1.472 1.00 0.00 C ATOM 502 CG GLN A 34 0.906 8.668 -1.468 1.00 0.00 C ATOM 503 CD GLN A 34 0.945 9.911 -2.358 1.00 0.00 C ATOM 504 OE1 GLN A 34 0.290 10.894 -2.079 1.00 0.00 O ATOM 505 NE2 GLN A 34 1.696 9.908 -3.427 1.00 0.00 N ATOM 0 H GLN A 34 0.023 5.890 -0.859 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.367 8.217 0.703 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.557 7.235 -2.159 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -1.220 8.823 -1.827 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.200 8.927 -0.451 1.00 0.00 H new ATOM 0 HG3 GLN A 34 1.620 7.928 -1.828 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.246 9.082 -3.661 1.00 0.00 H new ATOM 0 HE22 GLN A 34 1.732 10.732 -4.027 1.00 0.00 H new ATOM 514 N THR A 35 -3.179 6.850 -0.234 1.00 0.00 N ATOM 515 CA THR A 35 -4.640 6.955 -0.002 1.00 0.00 C ATOM 516 C THR A 35 -4.976 6.577 1.444 1.00 0.00 C ATOM 517 O THR A 35 -5.646 7.307 2.147 1.00 0.00 O ATOM 518 CB THR A 35 -5.278 5.969 -0.979 1.00 0.00 C ATOM 519 OG1 THR A 35 -4.270 5.158 -1.562 1.00 0.00 O ATOM 520 CG2 THR A 35 -6.016 6.737 -2.075 1.00 0.00 C ATOM 0 H THR A 35 -2.878 6.014 -0.736 1.00 0.00 H new ATOM 0 HA THR A 35 -5.007 7.970 -0.158 1.00 0.00 H new ATOM 0 HB THR A 35 -5.986 5.337 -0.443 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.673 5.716 -2.103 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.470 6.032 -2.771 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.793 7.355 -1.626 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.311 7.373 -2.611 1.00 0.00 H new ATOM 528 N LYS A 36 -4.513 5.441 1.893 1.00 0.00 N ATOM 529 CA LYS A 36 -4.803 5.018 3.295 1.00 0.00 C ATOM 530 C LYS A 36 -3.632 5.385 4.211 1.00 0.00 C ATOM 531 O LYS A 36 -3.459 4.820 5.270 1.00 0.00 O ATOM 532 CB LYS A 36 -4.976 3.500 3.225 1.00 0.00 C ATOM 533 CG LYS A 36 -6.465 3.153 3.262 1.00 0.00 C ATOM 534 CD LYS A 36 -7.086 3.413 1.888 1.00 0.00 C ATOM 535 CE LYS A 36 -8.577 3.717 2.050 1.00 0.00 C ATOM 536 NZ LYS A 36 -9.192 2.419 2.444 1.00 0.00 N ATOM 0 H LYS A 36 -3.947 4.788 1.351 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.688 5.509 3.700 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.525 3.114 2.311 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.461 3.026 4.060 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.598 2.108 3.541 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.970 3.752 4.020 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.584 4.250 1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.949 2.544 1.245 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.744 4.480 2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.007 4.092 1.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.216 2.451 2.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.767 1.650 1.887 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.023 2.248 3.456 1.00 0.00 H new ATOM 550 N ASN A 37 -2.833 6.333 3.812 1.00 0.00 N ATOM 551 CA ASN A 37 -1.677 6.750 4.654 1.00 0.00 C ATOM 552 C ASN A 37 -0.800 5.547 5.033 1.00 0.00 C ATOM 553 O ASN A 37 -0.652 5.221 6.193 1.00 0.00 O ATOM 554 CB ASN A 37 -2.318 7.362 5.894 1.00 0.00 C ATOM 555 CG ASN A 37 -1.230 7.816 6.867 1.00 0.00 C ATOM 556 OD1 ASN A 37 -0.267 8.443 6.471 1.00 0.00 O ATOM 557 ND2 ASN A 37 -1.342 7.524 8.134 1.00 0.00 N ATOM 0 H ASN A 37 -2.931 6.841 2.933 1.00 0.00 H new ATOM 0 HA ASN A 37 -1.019 7.446 4.133 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.943 8.209 5.611 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.969 6.633 6.376 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.622 7.822 8.792 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.150 6.998 8.467 1.00 0.00 H new ATOM 564 N TYR A 38 -0.193 4.901 4.066 1.00 0.00 N ATOM 565 CA TYR A 38 0.694 3.746 4.377 1.00 0.00 C ATOM 566 C TYR A 38 0.002 2.794 5.348 1.00 0.00 C ATOM 567 O TYR A 38 0.627 1.989 6.009 1.00 0.00 O ATOM 568 CB TYR A 38 1.938 4.379 4.990 1.00 0.00 C ATOM 569 CG TYR A 38 2.595 5.252 3.942 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.895 6.323 3.351 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.901 4.973 3.535 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.500 7.095 2.370 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.503 5.757 2.553 1.00 0.00 C ATOM 574 CZ TYR A 38 3.807 6.817 1.967 1.00 0.00 C ATOM 575 OH TYR A 38 4.408 7.585 0.991 1.00 0.00 O ATOM 0 H TYR A 38 -0.277 5.127 3.075 1.00 0.00 H new ATOM 0 HA TYR A 38 0.940 3.147 3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.670 4.972 5.864 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.629 3.607 5.328 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.885 6.543 3.663 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.443 4.152 3.980 1.00 0.00 H new ATOM 0 HE1 TYR A 38 1.959 7.913 1.917 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.515 5.544 2.243 1.00 0.00 H new ATOM 0 HH TYR A 38 5.376 7.610 1.144 1.00 0.00 H new ATOM 585 N ASP A 39 -1.297 2.861 5.399 1.00 0.00 N ATOM 586 CA ASP A 39 -2.067 1.941 6.281 1.00 0.00 C ATOM 587 C ASP A 39 -2.495 0.746 5.446 1.00 0.00 C ATOM 588 O ASP A 39 -3.561 0.192 5.631 1.00 0.00 O ATOM 589 CB ASP A 39 -3.282 2.740 6.751 1.00 0.00 C ATOM 590 CG ASP A 39 -3.883 2.073 7.990 1.00 0.00 C ATOM 591 OD1 ASP A 39 -3.255 1.167 8.513 1.00 0.00 O ATOM 592 OD2 ASP A 39 -4.961 2.478 8.392 1.00 0.00 O ATOM 0 H ASP A 39 -1.864 3.519 4.864 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.494 1.579 7.135 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.990 3.764 6.982 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.026 2.792 5.956 1.00 0.00 H new ATOM 597 N ILE A 40 -1.666 0.361 4.507 1.00 0.00 N ATOM 598 CA ILE A 40 -2.017 -0.787 3.632 1.00 0.00 C ATOM 599 C ILE A 40 -2.658 -1.875 4.475 1.00 0.00 C ATOM 600 O ILE A 40 -3.843 -2.037 4.434 1.00 0.00 O ATOM 601 CB ILE A 40 -0.723 -1.306 2.974 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.348 -0.207 2.891 1.00 0.00 C ATOM 603 CG2 ILE A 40 -1.058 -1.771 1.557 1.00 0.00 C ATOM 604 CD1 ILE A 40 1.506 -0.676 2.008 1.00 0.00 C ATOM 0 H ILE A 40 -0.764 0.795 4.313 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.722 -0.484 2.858 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.328 -2.122 3.579 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -0.086 0.706 2.483 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.714 0.033 3.889 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -0.155 -2.143 1.073 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.800 -2.568 1.602 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -1.458 -0.934 0.985 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.262 0.107 1.953 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.947 -1.577 2.435 1.00 0.00 H new ATOM 0 HD13 ILE A 40 1.135 -0.893 1.006 1.00 0.00 H new ATOM 616 N GLY A 41 -1.886 -2.601 5.248 1.00 0.00 N ATOM 617 CA GLY A 41 -2.462 -3.692 6.109 1.00 0.00 C ATOM 618 C GLY A 41 -3.943 -3.429 6.392 1.00 0.00 C ATOM 619 O GLY A 41 -4.783 -4.288 6.211 1.00 0.00 O ATOM 0 H GLY A 41 -0.875 -2.487 5.322 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.347 -4.655 5.611 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.912 -3.751 7.048 1.00 0.00 H new ATOM 623 N ALA A 42 -4.273 -2.237 6.798 1.00 0.00 N ATOM 624 CA ALA A 42 -5.696 -1.907 7.047 1.00 0.00 C ATOM 625 C ALA A 42 -6.460 -1.996 5.728 1.00 0.00 C ATOM 626 O ALA A 42 -7.361 -2.797 5.574 1.00 0.00 O ATOM 627 CB ALA A 42 -5.670 -0.472 7.580 1.00 0.00 C ATOM 0 H ALA A 42 -3.615 -1.477 6.968 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.186 -2.581 7.749 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.688 -0.144 7.792 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.078 -0.434 8.495 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.225 0.186 6.833 1.00 0.00 H new ATOM 633 N ALA A 43 -6.087 -1.205 4.762 1.00 0.00 N ATOM 634 CA ALA A 43 -6.771 -1.280 3.446 1.00 0.00 C ATOM 635 C ALA A 43 -6.345 -2.568 2.754 1.00 0.00 C ATOM 636 O ALA A 43 -7.005 -3.051 1.858 1.00 0.00 O ATOM 637 CB ALA A 43 -6.292 -0.055 2.667 1.00 0.00 C ATOM 0 H ALA A 43 -5.341 -0.513 4.828 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.858 -1.286 3.526 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.758 -0.045 1.682 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -6.567 0.851 3.208 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -5.208 -0.096 2.555 1.00 0.00 H new ATOM 643 N LEU A 44 -5.257 -3.148 3.185 1.00 0.00 N ATOM 644 CA LEU A 44 -4.819 -4.408 2.571 1.00 0.00 C ATOM 645 C LEU A 44 -5.909 -5.423 2.795 1.00 0.00 C ATOM 646 O LEU A 44 -6.105 -6.332 2.014 1.00 0.00 O ATOM 647 CB LEU A 44 -3.547 -4.823 3.273 1.00 0.00 C ATOM 648 CG LEU A 44 -2.952 -5.985 2.491 1.00 0.00 C ATOM 649 CD1 LEU A 44 -1.514 -6.235 2.921 1.00 0.00 C ATOM 650 CD2 LEU A 44 -3.788 -7.241 2.732 1.00 0.00 C ATOM 0 H LEU A 44 -4.662 -2.795 3.935 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.632 -4.314 1.501 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -2.844 -3.991 3.317 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.755 -5.119 4.301 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.960 -5.737 1.430 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.104 -7.069 2.352 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.918 -5.341 2.735 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.488 -6.474 3.984 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.363 -8.074 2.172 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -3.787 -7.480 3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.811 -7.066 2.400 1.00 0.00 H new ATOM 662 N ASP A 45 -6.666 -5.246 3.836 1.00 0.00 N ATOM 663 CA ASP A 45 -7.784 -6.172 4.067 1.00 0.00 C ATOM 664 C ASP A 45 -8.576 -6.225 2.763 1.00 0.00 C ATOM 665 O ASP A 45 -9.209 -7.207 2.429 1.00 0.00 O ATOM 666 CB ASP A 45 -8.561 -5.553 5.247 1.00 0.00 C ATOM 667 CG ASP A 45 -9.787 -4.781 4.745 1.00 0.00 C ATOM 668 OD1 ASP A 45 -10.694 -5.418 4.234 1.00 0.00 O ATOM 669 OD2 ASP A 45 -9.797 -3.569 4.881 1.00 0.00 O ATOM 0 H ASP A 45 -6.555 -4.505 4.528 1.00 0.00 H new ATOM 0 HA ASP A 45 -7.514 -7.197 4.320 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.876 -6.339 5.933 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.908 -4.884 5.807 1.00 0.00 H new ATOM 674 N THR A 46 -8.478 -5.169 2.001 1.00 0.00 N ATOM 675 CA THR A 46 -9.143 -5.122 0.686 1.00 0.00 C ATOM 676 C THR A 46 -8.157 -5.641 -0.365 1.00 0.00 C ATOM 677 O THR A 46 -8.537 -6.189 -1.381 1.00 0.00 O ATOM 678 CB THR A 46 -9.495 -3.635 0.464 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.728 -3.546 -0.235 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.399 -2.922 -0.350 1.00 0.00 C ATOM 0 H THR A 46 -7.955 -4.328 2.246 1.00 0.00 H new ATOM 0 HA THR A 46 -10.041 -5.736 0.622 1.00 0.00 H new ATOM 0 HB THR A 46 -9.574 -3.150 1.437 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.956 -2.604 -0.377 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.673 -1.876 -0.491 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.452 -2.980 0.186 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.296 -3.405 -1.322 1.00 0.00 H new ATOM 688 N ILE A 47 -6.885 -5.468 -0.113 1.00 0.00 N ATOM 689 CA ILE A 47 -5.859 -5.937 -1.061 1.00 0.00 C ATOM 690 C ILE A 47 -5.591 -7.431 -0.853 1.00 0.00 C ATOM 691 O ILE A 47 -5.008 -8.091 -1.690 1.00 0.00 O ATOM 692 CB ILE A 47 -4.648 -5.102 -0.742 1.00 0.00 C ATOM 693 CG1 ILE A 47 -5.068 -3.639 -0.669 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.628 -5.266 -1.854 1.00 0.00 C ATOM 695 CD1 ILE A 47 -5.911 -3.279 -1.897 1.00 0.00 C ATOM 0 H ILE A 47 -6.520 -5.014 0.724 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.157 -5.830 -2.104 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.216 -5.417 0.208 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.640 -3.460 0.241 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.186 -3.000 -0.622 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.747 -4.664 -1.631 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.341 -6.315 -1.933 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.063 -4.937 -2.798 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -6.209 -2.232 -1.840 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.324 -3.441 -2.801 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -6.801 -3.908 -1.925 1.00 0.00 H new ATOM 707 N GLN A 48 -6.033 -7.995 0.245 1.00 0.00 N ATOM 708 CA GLN A 48 -5.828 -9.446 0.431 1.00 0.00 C ATOM 709 C GLN A 48 -7.101 -10.172 0.002 1.00 0.00 C ATOM 710 O GLN A 48 -7.117 -11.371 -0.192 1.00 0.00 O ATOM 711 CB GLN A 48 -5.526 -9.668 1.901 1.00 0.00 C ATOM 712 CG GLN A 48 -4.128 -10.284 2.032 1.00 0.00 C ATOM 713 CD GLN A 48 -4.154 -11.729 1.516 1.00 0.00 C ATOM 714 OE1 GLN A 48 -3.393 -12.077 0.506 1.00 0.00 O flip ATOM 715 NE2 GLN A 48 -4.878 -12.553 2.036 1.00 0.00 N flip ATOM 0 H GLN A 48 -6.518 -7.515 1.003 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.003 -9.831 -0.169 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.574 -8.723 2.443 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.272 -10.328 2.344 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -3.406 -9.697 1.464 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -3.807 -10.264 3.073 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -5.472 -12.287 2.822 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.893 -13.511 1.687 1.00 0.00 H new ATOM 724 N TYR A 49 -8.162 -9.427 -0.185 1.00 0.00 N ATOM 725 CA TYR A 49 -9.444 -10.026 -0.644 1.00 0.00 C ATOM 726 C TYR A 49 -9.781 -11.292 0.152 1.00 0.00 C ATOM 727 O TYR A 49 -9.051 -11.702 1.032 1.00 0.00 O ATOM 728 CB TYR A 49 -9.185 -10.342 -2.114 1.00 0.00 C ATOM 729 CG TYR A 49 -8.703 -9.088 -2.814 1.00 0.00 C ATOM 730 CD1 TYR A 49 -7.369 -8.676 -2.674 1.00 0.00 C ATOM 731 CD2 TYR A 49 -9.589 -8.331 -3.590 1.00 0.00 C ATOM 732 CE1 TYR A 49 -6.922 -7.510 -3.310 1.00 0.00 C ATOM 733 CE2 TYR A 49 -9.141 -7.166 -4.227 1.00 0.00 C ATOM 734 CZ TYR A 49 -7.809 -6.756 -4.087 1.00 0.00 C ATOM 735 OH TYR A 49 -7.371 -5.607 -4.714 1.00 0.00 O ATOM 0 H TYR A 49 -8.190 -8.418 -0.036 1.00 0.00 H new ATOM 0 HA TYR A 49 -10.298 -9.363 -0.501 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -8.440 -11.132 -2.203 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -10.096 -10.709 -2.586 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -6.685 -9.259 -2.075 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -10.617 -8.645 -3.698 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.895 -7.194 -3.201 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -9.824 -6.583 -4.827 1.00 0.00 H new ATOM 0 HH TYR A 49 -8.112 -5.204 -5.213 1.00 0.00 H new