USER MOD reduce.3.24.130724 H: found=0, std=0, add=307, rem=0, adj=11 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 Single : A 13 SER OG : rot 110:sc= -5.37! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.319 K(o=-0.32,f=-1.6!) USER MOD Single : A 17 MET CE :methyl 156:sc= -25.2! (180deg=-27.2!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl 177:sc= -2 (180deg=-2.07) 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) USER MOD Single : A 35 THR OG1 : rot -42:sc= -7.6! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.861 X(o=-0.86,f=-0.72!) USER MOD Single : A 38 TYR OH : rot 180:sc= -1.8! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -0.152 X(o=-0.15,f=-0.57) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 6.939 4.285 2.167 1.00 0.00 N ATOM 125 CA LEU A 10 6.012 3.793 1.108 1.00 0.00 C ATOM 126 C LEU A 10 6.606 2.532 0.487 1.00 0.00 C ATOM 127 O LEU A 10 5.924 1.552 0.264 1.00 0.00 O ATOM 128 CB LEU A 10 5.930 4.926 0.075 1.00 0.00 C ATOM 129 CG LEU A 10 5.556 4.359 -1.298 1.00 0.00 C ATOM 130 CD1 LEU A 10 4.620 5.333 -2.016 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.824 4.163 -2.132 1.00 0.00 C ATOM 0 HA LEU A 10 5.022 3.543 1.490 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.189 5.661 0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.887 5.444 0.015 1.00 0.00 H new ATOM 0 HG LEU A 10 5.053 3.400 -1.169 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.354 4.929 -2.993 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.716 5.473 -1.423 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.122 6.292 -2.144 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.558 3.760 -3.109 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.327 5.121 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.491 3.468 -1.622 1.00 0.00 H new ATOM 143 N ILE A 11 7.883 2.550 0.217 1.00 0.00 N ATOM 144 CA ILE A 11 8.528 1.354 -0.376 1.00 0.00 C ATOM 145 C ILE A 11 8.378 0.176 0.588 1.00 0.00 C ATOM 146 O ILE A 11 7.954 -0.893 0.204 1.00 0.00 O ATOM 147 CB ILE A 11 9.999 1.768 -0.586 1.00 0.00 C ATOM 148 CG1 ILE A 11 10.275 1.883 -2.086 1.00 0.00 C ATOM 149 CG2 ILE A 11 10.958 0.737 0.021 1.00 0.00 C ATOM 150 CD1 ILE A 11 10.155 0.503 -2.734 1.00 0.00 C ATOM 0 H ILE A 11 8.503 3.342 0.383 1.00 0.00 H new ATOM 0 HA ILE A 11 8.085 1.033 -1.318 1.00 0.00 H new ATOM 0 HB ILE A 11 10.162 2.725 -0.090 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.568 2.575 -2.545 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.273 2.289 -2.253 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.987 1.057 -0.143 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.771 0.652 1.091 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.799 -0.231 -0.453 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.352 0.585 -3.803 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.879 -0.175 -2.283 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.148 0.114 -2.579 1.00 0.00 H new ATOM 162 N GLU A 12 8.703 0.363 1.838 1.00 0.00 N ATOM 163 CA GLU A 12 8.547 -0.755 2.801 1.00 0.00 C ATOM 164 C GLU A 12 7.182 -1.399 2.596 1.00 0.00 C ATOM 165 O GLU A 12 7.077 -2.507 2.112 1.00 0.00 O ATOM 166 CB GLU A 12 8.638 -0.122 4.174 1.00 0.00 C ATOM 167 CG GLU A 12 9.787 -0.756 4.959 1.00 0.00 C ATOM 168 CD GLU A 12 9.308 -1.117 6.366 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.122 -1.363 6.520 1.00 0.00 O ATOM 170 OE2 GLU A 12 10.132 -1.139 7.264 1.00 0.00 O ATOM 0 H GLU A 12 9.066 1.233 2.228 1.00 0.00 H new ATOM 0 HA GLU A 12 9.303 -1.530 2.674 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.798 0.952 4.080 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.699 -0.258 4.711 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.143 -1.649 4.445 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.627 -0.064 5.016 1.00 0.00 H new ATOM 177 N SER A 13 6.128 -0.701 2.928 1.00 0.00 N ATOM 178 CA SER A 13 4.784 -1.268 2.708 1.00 0.00 C ATOM 179 C SER A 13 4.737 -1.827 1.291 1.00 0.00 C ATOM 180 O SER A 13 4.333 -2.951 1.068 1.00 0.00 O ATOM 181 CB SER A 13 3.840 -0.079 2.869 1.00 0.00 C ATOM 182 OG SER A 13 3.275 -0.096 4.172 1.00 0.00 O ATOM 0 H SER A 13 6.148 0.232 3.340 1.00 0.00 H new ATOM 0 HA SER A 13 4.519 -2.074 3.392 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.381 0.853 2.708 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.051 -0.123 2.118 1.00 0.00 H new ATOM 0 HG SER A 13 3.642 0.645 4.698 1.00 0.00 H new ATOM 188 N LEU A 14 5.184 -1.057 0.328 1.00 0.00 N ATOM 189 CA LEU A 14 5.194 -1.565 -1.071 1.00 0.00 C ATOM 190 C LEU A 14 5.916 -2.910 -1.116 1.00 0.00 C ATOM 191 O LEU A 14 5.440 -3.859 -1.708 1.00 0.00 O ATOM 192 CB LEU A 14 5.965 -0.514 -1.876 1.00 0.00 C ATOM 193 CG LEU A 14 5.620 -0.631 -3.364 1.00 0.00 C ATOM 194 CD1 LEU A 14 5.577 -2.103 -3.781 1.00 0.00 C ATOM 195 CD2 LEU A 14 4.255 0.005 -3.620 1.00 0.00 C ATOM 0 H LEU A 14 5.538 -0.109 0.452 1.00 0.00 H new ATOM 0 HA LEU A 14 4.191 -1.717 -1.469 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.718 0.484 -1.515 1.00 0.00 H new ATOM 0 HB3 LEU A 14 7.037 -0.649 -1.732 1.00 0.00 H new ATOM 0 HG LEU A 14 6.384 -0.117 -3.947 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.331 -2.174 -4.840 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.550 -2.560 -3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.819 -2.625 -3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.008 -0.077 -4.678 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.497 -0.510 -3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.284 1.057 -3.335 1.00 0.00 H new ATOM 207 N SER A 15 7.055 -3.012 -0.481 1.00 0.00 N ATOM 208 CA SER A 15 7.775 -4.307 -0.485 1.00 0.00 C ATOM 209 C SER A 15 6.871 -5.363 0.139 1.00 0.00 C ATOM 210 O SER A 15 6.756 -6.474 -0.341 1.00 0.00 O ATOM 211 CB SER A 15 9.020 -4.080 0.372 1.00 0.00 C ATOM 212 OG SER A 15 9.915 -5.170 0.198 1.00 0.00 O ATOM 0 H SER A 15 7.510 -2.258 0.034 1.00 0.00 H new ATOM 0 HA SER A 15 8.047 -4.646 -1.485 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.506 -3.147 0.088 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.741 -3.987 1.422 1.00 0.00 H new ATOM 0 HG SER A 15 10.715 -5.027 0.745 1.00 0.00 H new ATOM 218 N GLN A 16 6.220 -5.008 1.210 1.00 0.00 N ATOM 219 CA GLN A 16 5.307 -5.952 1.887 1.00 0.00 C ATOM 220 C GLN A 16 4.237 -6.454 0.923 1.00 0.00 C ATOM 221 O GLN A 16 3.974 -7.639 0.845 1.00 0.00 O ATOM 222 CB GLN A 16 4.700 -5.128 3.011 1.00 0.00 C ATOM 223 CG GLN A 16 5.336 -5.535 4.337 1.00 0.00 C ATOM 224 CD GLN A 16 4.269 -6.136 5.253 1.00 0.00 C ATOM 225 OE1 GLN A 16 3.115 -5.764 5.185 1.00 0.00 O ATOM 226 NE2 GLN A 16 4.608 -7.056 6.114 1.00 0.00 N ATOM 0 H GLN A 16 6.287 -4.089 1.647 1.00 0.00 H new ATOM 0 HA GLN A 16 5.813 -6.845 2.255 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.863 -4.066 2.827 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.622 -5.283 3.049 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.131 -6.260 4.163 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.793 -4.668 4.814 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.577 -7.369 6.171 1.00 0.00 H new ATOM 0 HE22 GLN A 16 3.904 -7.463 6.730 1.00 0.00 H new ATOM 235 N MET A 17 3.622 -5.583 0.171 1.00 0.00 N ATOM 236 CA MET A 17 2.596 -6.061 -0.782 1.00 0.00 C ATOM 237 C MET A 17 3.290 -6.818 -1.908 1.00 0.00 C ATOM 238 O MET A 17 2.698 -7.640 -2.580 1.00 0.00 O ATOM 239 CB MET A 17 1.918 -4.801 -1.296 1.00 0.00 C ATOM 240 CG MET A 17 0.750 -4.458 -0.381 1.00 0.00 C ATOM 241 SD MET A 17 1.393 -3.611 1.071 1.00 0.00 S ATOM 242 CE MET A 17 2.035 -2.159 0.205 1.00 0.00 C ATOM 0 H MET A 17 3.786 -4.576 0.178 1.00 0.00 H new ATOM 0 HA MET A 17 1.869 -6.739 -0.334 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.629 -3.975 -1.324 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.565 -4.953 -2.316 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.033 -3.824 -0.903 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.220 -5.364 -0.087 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.095 -1.319 0.897 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.029 -2.378 -0.186 1.00 0.00 H new ATOM 0 HE3 MET A 17 1.369 -1.903 -0.619 1.00 0.00 H new ATOM 252 N LEU A 18 4.556 -6.564 -2.097 1.00 0.00 N ATOM 253 CA LEU A 18 5.303 -7.288 -3.156 1.00 0.00 C ATOM 254 C LEU A 18 5.434 -8.747 -2.745 1.00 0.00 C ATOM 255 O LEU A 18 5.511 -9.639 -3.567 1.00 0.00 O ATOM 256 CB LEU A 18 6.672 -6.611 -3.225 1.00 0.00 C ATOM 257 CG LEU A 18 7.358 -6.978 -4.542 1.00 0.00 C ATOM 258 CD1 LEU A 18 7.882 -5.709 -5.216 1.00 0.00 C ATOM 259 CD2 LEU A 18 8.528 -7.924 -4.258 1.00 0.00 C ATOM 0 H LEU A 18 5.102 -5.887 -1.563 1.00 0.00 H new ATOM 0 HA LEU A 18 4.808 -7.259 -4.127 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.559 -5.529 -3.151 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.288 -6.925 -2.382 1.00 0.00 H new ATOM 0 HG LEU A 18 6.642 -7.469 -5.201 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.371 -5.971 -6.154 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.050 -5.033 -5.416 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.599 -5.217 -4.558 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.019 -8.187 -5.195 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.243 -7.431 -3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.156 -8.828 -3.777 1.00 0.00 H new ATOM 271 N SER A 19 5.435 -8.992 -1.467 1.00 0.00 N ATOM 272 CA SER A 19 5.534 -10.394 -0.979 1.00 0.00 C ATOM 273 C SER A 19 4.167 -10.843 -0.464 1.00 0.00 C ATOM 274 O SER A 19 4.061 -11.632 0.454 1.00 0.00 O ATOM 275 CB SER A 19 6.558 -10.359 0.154 1.00 0.00 C ATOM 276 OG SER A 19 7.748 -11.014 -0.268 1.00 0.00 O ATOM 0 H SER A 19 5.371 -8.282 -0.738 1.00 0.00 H new ATOM 0 HA SER A 19 5.836 -11.092 -1.760 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.776 -9.328 0.431 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.154 -10.849 1.040 1.00 0.00 H new ATOM 0 HG SER A 19 8.408 -10.992 0.456 1.00 0.00 H new ATOM 282 N MET A 20 3.122 -10.333 -1.052 1.00 0.00 N ATOM 283 CA MET A 20 1.753 -10.712 -0.611 1.00 0.00 C ATOM 284 C MET A 20 1.021 -11.457 -1.720 1.00 0.00 C ATOM 285 O MET A 20 0.669 -12.613 -1.590 1.00 0.00 O ATOM 286 CB MET A 20 1.064 -9.391 -0.308 1.00 0.00 C ATOM 287 CG MET A 20 1.010 -9.176 1.206 1.00 0.00 C ATOM 288 SD MET A 20 -0.505 -9.911 1.871 1.00 0.00 S ATOM 289 CE MET A 20 -0.327 -9.297 3.564 1.00 0.00 C ATOM 0 H MET A 20 3.158 -9.666 -1.823 1.00 0.00 H new ATOM 0 HA MET A 20 1.767 -11.376 0.253 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.603 -8.571 -0.783 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.056 -9.392 -0.722 1.00 0.00 H new ATOM 0 HG2 MET A 20 1.883 -9.627 1.679 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.039 -8.110 1.433 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.196 -9.592 4.151 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.573 -9.719 4.011 1.00 0.00 H new ATOM 0 HE3 MET A 20 -0.251 -8.210 3.551 1.00 0.00 H new ATOM 299 N GLY A 21 0.777 -10.788 -2.800 1.00 0.00 N ATOM 300 CA GLY A 21 0.054 -11.413 -3.927 1.00 0.00 C ATOM 301 C GLY A 21 -1.097 -10.502 -4.302 1.00 0.00 C ATOM 302 O GLY A 21 -2.216 -10.928 -4.502 1.00 0.00 O ATOM 0 H GLY A 21 1.053 -9.818 -2.952 1.00 0.00 H new ATOM 0 HA2 GLY A 21 0.721 -11.555 -4.777 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.316 -12.399 -3.644 1.00 0.00 H new ATOM 306 N PHE A 22 -0.827 -9.237 -4.345 1.00 0.00 N ATOM 307 CA PHE A 22 -1.888 -8.261 -4.644 1.00 0.00 C ATOM 308 C PHE A 22 -1.845 -7.765 -6.082 1.00 0.00 C ATOM 309 O PHE A 22 -1.026 -8.161 -6.887 1.00 0.00 O ATOM 310 CB PHE A 22 -1.604 -7.122 -3.682 1.00 0.00 C ATOM 311 CG PHE A 22 -1.964 -7.573 -2.299 1.00 0.00 C ATOM 312 CD1 PHE A 22 -3.176 -8.234 -2.085 1.00 0.00 C ATOM 313 CD2 PHE A 22 -1.092 -7.337 -1.236 1.00 0.00 C ATOM 314 CE1 PHE A 22 -3.517 -8.658 -0.803 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.436 -7.762 0.048 1.00 0.00 C ATOM 316 CZ PHE A 22 -2.652 -8.422 0.262 1.00 0.00 C ATOM 0 H PHE A 22 0.096 -8.835 -4.183 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.880 -8.699 -4.530 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.552 -6.840 -3.728 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -2.183 -6.240 -3.956 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.847 -8.416 -2.912 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.155 -6.828 -1.406 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.453 -9.170 -0.635 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.765 -7.582 0.875 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.920 -8.749 1.256 1.00 0.00 H new ATOM 326 N SER A 23 -2.759 -6.897 -6.387 1.00 0.00 N ATOM 327 CA SER A 23 -2.864 -6.328 -7.746 1.00 0.00 C ATOM 328 C SER A 23 -2.359 -4.886 -7.772 1.00 0.00 C ATOM 329 O SER A 23 -1.456 -4.512 -7.050 1.00 0.00 O ATOM 330 CB SER A 23 -4.359 -6.347 -8.050 1.00 0.00 C ATOM 331 OG SER A 23 -4.573 -6.879 -9.350 1.00 0.00 O ATOM 0 H SER A 23 -3.457 -6.550 -5.729 1.00 0.00 H new ATOM 0 HA SER A 23 -2.270 -6.888 -8.468 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.884 -6.949 -7.308 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.766 -5.338 -7.987 1.00 0.00 H new ATOM 0 HG SER A 23 -5.534 -6.892 -9.544 1.00 0.00 H new ATOM 337 N ASP A 24 -2.954 -4.074 -8.601 1.00 0.00 N ATOM 338 CA ASP A 24 -2.543 -2.650 -8.692 1.00 0.00 C ATOM 339 C ASP A 24 -3.676 -1.828 -9.307 1.00 0.00 C ATOM 340 O ASP A 24 -3.445 -0.898 -10.050 1.00 0.00 O ATOM 341 CB ASP A 24 -1.318 -2.646 -9.603 1.00 0.00 C ATOM 342 CG ASP A 24 -0.362 -1.532 -9.174 1.00 0.00 C ATOM 343 OD1 ASP A 24 -0.737 -0.759 -8.307 1.00 0.00 O ATOM 344 OD2 ASP A 24 0.728 -1.472 -9.717 1.00 0.00 O ATOM 0 H ASP A 24 -3.715 -4.342 -9.225 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.319 -2.215 -7.718 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.813 -3.611 -9.554 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.623 -2.498 -10.639 1.00 0.00 H new ATOM 349 N GLU A 25 -4.903 -2.166 -9.004 1.00 0.00 N ATOM 350 CA GLU A 25 -6.046 -1.398 -9.575 1.00 0.00 C ATOM 351 C GLU A 25 -5.751 0.099 -9.478 1.00 0.00 C ATOM 352 O GLU A 25 -5.282 0.580 -8.465 1.00 0.00 O ATOM 353 CB GLU A 25 -7.249 -1.770 -8.704 1.00 0.00 C ATOM 354 CG GLU A 25 -8.037 -2.897 -9.376 1.00 0.00 C ATOM 355 CD GLU A 25 -7.113 -4.092 -9.618 1.00 0.00 C ATOM 356 OE1 GLU A 25 -6.298 -4.012 -10.521 1.00 0.00 O ATOM 357 OE2 GLU A 25 -7.238 -5.067 -8.896 1.00 0.00 O ATOM 0 H GLU A 25 -5.161 -2.937 -8.388 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.226 -1.627 -10.625 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.913 -2.086 -7.716 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.890 -0.900 -8.559 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -8.876 -3.194 -8.747 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.455 -2.550 -10.321 1.00 0.00 H new ATOM 364 N GLY A 26 -6.003 0.840 -10.521 1.00 0.00 N ATOM 365 CA GLY A 26 -5.709 2.298 -10.468 1.00 0.00 C ATOM 366 C GLY A 26 -4.307 2.483 -9.888 1.00 0.00 C ATOM 367 O GLY A 26 -3.992 3.496 -9.295 1.00 0.00 O ATOM 0 H GLY A 26 -6.396 0.503 -11.400 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.768 2.734 -11.465 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.446 2.812 -9.851 1.00 0.00 H new ATOM 371 N GLY A 27 -3.468 1.498 -10.056 1.00 0.00 N ATOM 372 CA GLY A 27 -2.085 1.582 -9.521 1.00 0.00 C ATOM 373 C GLY A 27 -2.128 1.935 -8.035 1.00 0.00 C ATOM 374 O GLY A 27 -1.547 2.912 -7.607 1.00 0.00 O ATOM 0 H GLY A 27 -3.687 0.631 -10.547 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.571 0.631 -9.664 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.519 2.336 -10.068 1.00 0.00 H new ATOM 378 N TRP A 28 -2.816 1.157 -7.237 1.00 0.00 N ATOM 379 CA TRP A 28 -2.885 1.474 -5.795 1.00 0.00 C ATOM 380 C TRP A 28 -1.683 0.896 -5.045 1.00 0.00 C ATOM 381 O TRP A 28 -1.247 1.453 -4.061 1.00 0.00 O ATOM 382 CB TRP A 28 -4.200 0.864 -5.313 1.00 0.00 C ATOM 383 CG TRP A 28 -4.184 -0.618 -5.416 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.929 -1.321 -6.276 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.445 -1.580 -4.636 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.683 -2.671 -6.092 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.771 -2.878 -5.087 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.528 -1.453 -3.601 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -3.201 -4.010 -4.517 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.960 -2.575 -3.024 1.00 0.00 C ATOM 391 CH2 TRP A 28 -2.287 -3.855 -3.473 1.00 0.00 C ATOM 0 H TRP A 28 -3.327 0.323 -7.528 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.854 2.548 -5.611 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.380 1.156 -4.278 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.025 1.262 -5.904 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.613 -0.902 -6.999 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.123 -3.416 -6.633 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -2.256 -0.471 -3.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.461 -4.995 -4.876 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.254 -2.458 -2.215 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.835 -4.722 -3.015 1.00 0.00 H new ATOM 402 N LEU A 29 -1.123 -0.192 -5.490 1.00 0.00 N ATOM 403 CA LEU A 29 0.056 -0.730 -4.761 1.00 0.00 C ATOM 404 C LEU A 29 1.019 0.423 -4.465 1.00 0.00 C ATOM 405 O LEU A 29 1.735 0.416 -3.486 1.00 0.00 O ATOM 406 CB LEU A 29 0.674 -1.766 -5.699 1.00 0.00 C ATOM 407 CG LEU A 29 0.470 -3.155 -5.090 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.131 -4.220 -5.966 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.096 -3.189 -3.697 1.00 0.00 C ATOM 0 H LEU A 29 -1.422 -0.722 -6.308 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.196 -1.189 -3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.208 -1.712 -6.683 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.736 -1.565 -5.838 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.598 -3.362 -5.025 1.00 0.00 H new ATOM 0 HD11 LEU A 29 0.978 -5.203 -5.521 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.687 -4.199 -6.961 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.199 -4.018 -6.041 1.00 0.00 H new ATOM 0 HD21 LEU A 29 0.954 -4.177 -3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.162 -2.975 -3.772 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.619 -2.439 -3.066 1.00 0.00 H new ATOM 421 N THR A 30 1.006 1.433 -5.296 1.00 0.00 N ATOM 422 CA THR A 30 1.886 2.614 -5.064 1.00 0.00 C ATOM 423 C THR A 30 1.067 3.775 -4.468 1.00 0.00 C ATOM 424 O THR A 30 1.525 4.484 -3.593 1.00 0.00 O ATOM 425 CB THR A 30 2.431 2.978 -6.447 1.00 0.00 C ATOM 426 OG1 THR A 30 3.527 2.127 -6.756 1.00 0.00 O ATOM 427 CG2 THR A 30 2.898 4.436 -6.461 1.00 0.00 C ATOM 0 H THR A 30 0.420 1.489 -6.129 1.00 0.00 H new ATOM 0 HA THR A 30 2.690 2.405 -4.358 1.00 0.00 H new ATOM 0 HB THR A 30 1.642 2.851 -7.189 1.00 0.00 H new ATOM 0 HG1 THR A 30 3.879 2.355 -7.642 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.284 4.685 -7.449 1.00 0.00 H new ATOM 0 HG22 THR A 30 2.058 5.089 -6.224 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.685 4.573 -5.719 1.00 0.00 H new ATOM 435 N ARG A 31 -0.137 3.979 -4.945 1.00 0.00 N ATOM 436 CA ARG A 31 -0.984 5.098 -4.418 1.00 0.00 C ATOM 437 C ARG A 31 -1.811 4.632 -3.213 1.00 0.00 C ATOM 438 O ARG A 31 -1.975 5.362 -2.256 1.00 0.00 O ATOM 439 CB ARG A 31 -1.901 5.479 -5.581 1.00 0.00 C ATOM 440 CG ARG A 31 -2.784 6.658 -5.170 1.00 0.00 C ATOM 441 CD ARG A 31 -2.907 7.637 -6.340 1.00 0.00 C ATOM 442 NE ARG A 31 -4.217 8.316 -6.136 1.00 0.00 N ATOM 443 CZ ARG A 31 -5.240 7.998 -6.881 1.00 0.00 C ATOM 444 NH1 ARG A 31 -5.999 6.988 -6.553 1.00 0.00 N ATOM 445 NH2 ARG A 31 -5.505 8.691 -7.955 1.00 0.00 N ATOM 0 H ARG A 31 -0.572 3.418 -5.678 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.382 5.939 -4.075 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.306 5.744 -6.455 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.521 4.628 -5.863 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.771 6.301 -4.875 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.356 7.162 -4.304 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.086 8.354 -6.343 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -2.877 7.115 -7.297 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.314 9.030 -5.414 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.793 6.446 -5.714 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -6.798 6.740 -7.136 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -4.913 9.481 -8.212 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.305 8.443 -8.538 1.00 0.00 H new ATOM 459 N LEU A 32 -2.323 3.424 -3.255 1.00 0.00 N ATOM 460 CA LEU A 32 -3.129 2.899 -2.107 1.00 0.00 C ATOM 461 C LEU A 32 -2.494 3.384 -0.806 1.00 0.00 C ATOM 462 O LEU A 32 -3.089 4.090 -0.017 1.00 0.00 O ATOM 463 CB LEU A 32 -3.006 1.387 -2.188 1.00 0.00 C ATOM 464 CG LEU A 32 -4.109 0.734 -1.355 1.00 0.00 C ATOM 465 CD1 LEU A 32 -5.270 0.331 -2.267 1.00 0.00 C ATOM 466 CD2 LEU A 32 -3.552 -0.510 -0.662 1.00 0.00 C ATOM 0 H LEU A 32 -2.217 2.778 -4.037 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.168 3.227 -2.139 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.080 1.062 -3.226 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.028 1.072 -1.824 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.465 1.442 -0.606 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.056 -0.134 -1.672 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.667 1.216 -2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.915 -0.377 -3.016 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.337 -0.977 -0.067 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.196 -1.216 -1.412 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.725 -0.225 -0.012 1.00 0.00 H new ATOM 478 N LEU A 33 -1.252 3.028 -0.621 1.00 0.00 N ATOM 479 CA LEU A 33 -0.496 3.473 0.574 1.00 0.00 C ATOM 480 C LEU A 33 -0.741 4.962 0.773 1.00 0.00 C ATOM 481 O LEU A 33 -1.272 5.403 1.772 1.00 0.00 O ATOM 482 CB LEU A 33 0.957 3.234 0.166 1.00 0.00 C ATOM 483 CG LEU A 33 1.458 1.915 0.741 1.00 0.00 C ATOM 484 CD1 LEU A 33 1.667 0.925 -0.404 1.00 0.00 C ATOM 485 CD2 LEU A 33 2.787 2.145 1.457 1.00 0.00 C ATOM 0 H LEU A 33 -0.724 2.436 -1.262 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.770 2.962 1.497 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.039 3.219 -0.921 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.581 4.054 0.521 1.00 0.00 H new ATOM 0 HG LEU A 33 0.729 1.519 1.448 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.026 -0.023 -0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.722 0.765 -0.924 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.402 1.326 -1.102 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.146 1.202 1.869 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.519 2.534 0.749 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.646 2.863 2.265 1.00 0.00 H new ATOM 497 N GLN A 34 -0.351 5.727 -0.202 1.00 0.00 N ATOM 498 CA GLN A 34 -0.532 7.190 -0.149 1.00 0.00 C ATOM 499 C GLN A 34 -2.002 7.550 0.099 1.00 0.00 C ATOM 500 O GLN A 34 -2.304 8.544 0.730 1.00 0.00 O ATOM 501 CB GLN A 34 -0.084 7.643 -1.536 1.00 0.00 C ATOM 502 CG GLN A 34 1.378 8.086 -1.479 1.00 0.00 C ATOM 503 CD GLN A 34 1.545 9.400 -2.242 1.00 0.00 C ATOM 504 OE1 GLN A 34 1.271 10.461 -1.719 1.00 0.00 O ATOM 505 NE2 GLN A 34 1.989 9.372 -3.471 1.00 0.00 N ATOM 0 H GLN A 34 0.096 5.386 -1.053 1.00 0.00 H new ATOM 0 HA GLN A 34 0.027 7.664 0.658 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -0.201 6.829 -2.252 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.711 8.465 -1.882 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.690 8.213 -0.442 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.019 7.318 -1.912 1.00 0.00 H new ATOM 0 HE21 GLN A 34 2.219 8.480 -3.910 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.105 10.242 -3.991 1.00 0.00 H new ATOM 514 N THR A 35 -2.921 6.760 -0.395 1.00 0.00 N ATOM 515 CA THR A 35 -4.358 7.078 -0.185 1.00 0.00 C ATOM 516 C THR A 35 -4.697 7.110 1.309 1.00 0.00 C ATOM 517 O THR A 35 -5.418 7.974 1.771 1.00 0.00 O ATOM 518 CB THR A 35 -5.127 5.966 -0.887 1.00 0.00 C ATOM 519 OG1 THR A 35 -4.235 5.207 -1.692 1.00 0.00 O ATOM 520 CG2 THR A 35 -6.222 6.574 -1.766 1.00 0.00 C ATOM 0 H THR A 35 -2.736 5.913 -0.932 1.00 0.00 H new ATOM 0 HA THR A 35 -4.614 8.060 -0.582 1.00 0.00 H new ATOM 0 HB THR A 35 -5.584 5.316 -0.141 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.625 5.812 -2.164 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.771 5.777 -2.267 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.907 7.152 -1.146 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.769 7.227 -2.512 1.00 0.00 H new ATOM 528 N LYS A 36 -4.189 6.180 2.070 1.00 0.00 N ATOM 529 CA LYS A 36 -4.493 6.170 3.531 1.00 0.00 C ATOM 530 C LYS A 36 -3.202 6.063 4.349 1.00 0.00 C ATOM 531 O LYS A 36 -3.116 5.310 5.299 1.00 0.00 O ATOM 532 CB LYS A 36 -5.373 4.938 3.746 1.00 0.00 C ATOM 533 CG LYS A 36 -6.806 5.249 3.313 1.00 0.00 C ATOM 534 CD LYS A 36 -7.234 4.267 2.220 1.00 0.00 C ATOM 535 CE LYS A 36 -8.757 4.289 2.077 1.00 0.00 C ATOM 536 NZ LYS A 36 -9.008 4.921 0.753 1.00 0.00 N ATOM 0 H LYS A 36 -3.579 5.429 1.746 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.989 7.086 3.852 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.984 4.096 3.173 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.355 4.645 4.796 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -7.479 5.175 4.167 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.871 6.272 2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.766 4.535 1.273 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.897 3.261 2.469 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -9.172 3.282 2.119 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -9.221 4.859 2.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.032 4.972 0.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.607 5.881 0.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.560 4.352 0.006 1.00 0.00 H new ATOM 550 N ASN A 37 -2.203 6.824 3.997 1.00 0.00 N ATOM 551 CA ASN A 37 -0.921 6.788 4.758 1.00 0.00 C ATOM 552 C ASN A 37 -0.422 5.349 4.943 1.00 0.00 C ATOM 553 O ASN A 37 -0.500 4.788 6.017 1.00 0.00 O ATOM 554 CB ASN A 37 -1.265 7.414 6.105 1.00 0.00 C ATOM 555 CG ASN A 37 -0.026 7.420 7.002 1.00 0.00 C ATOM 556 OD1 ASN A 37 0.238 6.463 7.701 1.00 0.00 O ATOM 557 ND2 ASN A 37 0.751 8.469 7.011 1.00 0.00 N ATOM 0 H ASN A 37 -2.219 7.473 3.210 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.122 7.317 4.239 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.627 8.432 5.962 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.069 6.854 6.583 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.580 8.485 7.605 1.00 0.00 H new ATOM 0 HD22 ASN A 37 0.529 9.273 6.424 1.00 0.00 H new ATOM 564 N TYR A 38 0.105 4.756 3.906 1.00 0.00 N ATOM 565 CA TYR A 38 0.627 3.359 4.027 1.00 0.00 C ATOM 566 C TYR A 38 -0.351 2.497 4.820 1.00 0.00 C ATOM 567 O TYR A 38 0.025 1.753 5.703 1.00 0.00 O ATOM 568 CB TYR A 38 1.953 3.507 4.771 1.00 0.00 C ATOM 569 CG TYR A 38 2.863 4.442 4.003 1.00 0.00 C ATOM 570 CD1 TYR A 38 2.525 4.840 2.703 1.00 0.00 C ATOM 571 CD2 TYR A 38 4.044 4.909 4.588 1.00 0.00 C ATOM 572 CE1 TYR A 38 3.361 5.697 1.992 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.883 5.772 3.874 1.00 0.00 C ATOM 574 CZ TYR A 38 4.544 6.166 2.577 1.00 0.00 C ATOM 575 OH TYR A 38 5.371 7.024 1.880 1.00 0.00 O ATOM 0 H TYR A 38 0.198 5.175 2.981 1.00 0.00 H new ATOM 0 HA TYR A 38 0.754 2.873 3.060 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.778 3.896 5.774 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.428 2.533 4.886 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.613 4.481 2.251 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.308 4.604 5.590 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.097 6.000 0.990 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.794 6.134 4.326 1.00 0.00 H new ATOM 0 HH TYR A 38 6.147 7.252 2.433 1.00 0.00 H new ATOM 585 N ASP A 39 -1.606 2.598 4.499 1.00 0.00 N ATOM 586 CA ASP A 39 -2.637 1.790 5.216 1.00 0.00 C ATOM 587 C ASP A 39 -2.730 0.390 4.610 1.00 0.00 C ATOM 588 O ASP A 39 -3.697 -0.313 4.816 1.00 0.00 O ATOM 589 CB ASP A 39 -3.943 2.550 4.997 1.00 0.00 C ATOM 590 CG ASP A 39 -4.511 2.996 6.346 1.00 0.00 C ATOM 591 OD1 ASP A 39 -3.921 3.874 6.954 1.00 0.00 O ATOM 592 OD2 ASP A 39 -5.526 2.452 6.748 1.00 0.00 O ATOM 0 H ASP A 39 -1.969 3.208 3.767 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.403 1.663 6.273 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.768 3.417 4.360 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.663 1.915 4.480 1.00 0.00 H new ATOM 597 N ILE A 40 -1.745 -0.028 3.858 1.00 0.00 N ATOM 598 CA ILE A 40 -1.829 -1.385 3.253 1.00 0.00 C ATOM 599 C ILE A 40 -2.212 -2.410 4.313 1.00 0.00 C ATOM 600 O ILE A 40 -2.719 -3.459 3.998 1.00 0.00 O ATOM 601 CB ILE A 40 -0.455 -1.711 2.679 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.648 -1.158 3.583 1.00 0.00 C ATOM 603 CG2 ILE A 40 -0.328 -1.108 1.279 1.00 0.00 C ATOM 604 CD1 ILE A 40 1.832 -2.128 3.569 1.00 0.00 C ATOM 0 H ILE A 40 -0.901 0.502 3.641 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.589 -1.412 2.472 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.346 -2.794 2.621 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.963 -0.174 3.235 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.275 -1.033 4.600 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.655 -1.342 0.870 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.099 -1.526 0.632 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.449 -0.026 1.336 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.625 -1.744 4.211 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.509 -3.102 3.936 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.207 -2.230 2.551 1.00 0.00 H new ATOM 616 N GLY A 41 -1.994 -2.115 5.566 1.00 0.00 N ATOM 617 CA GLY A 41 -2.391 -3.087 6.622 1.00 0.00 C ATOM 618 C GLY A 41 -3.915 -3.109 6.664 1.00 0.00 C ATOM 619 O GLY A 41 -4.546 -4.101 6.364 1.00 0.00 O ATOM 0 H GLY A 41 -1.563 -1.253 5.901 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.998 -4.079 6.399 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.984 -2.792 7.589 1.00 0.00 H new ATOM 623 N ALA A 42 -4.509 -1.998 6.992 1.00 0.00 N ATOM 624 CA ALA A 42 -5.987 -1.922 7.005 1.00 0.00 C ATOM 625 C ALA A 42 -6.478 -2.105 5.577 1.00 0.00 C ATOM 626 O ALA A 42 -7.507 -2.702 5.330 1.00 0.00 O ATOM 627 CB ALA A 42 -6.294 -0.514 7.516 1.00 0.00 C ATOM 0 H ALA A 42 -4.028 -1.137 7.252 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.467 -2.679 7.625 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.374 -0.370 7.558 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.872 -0.389 8.513 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.855 0.221 6.842 1.00 0.00 H new ATOM 633 N ALA A 43 -5.724 -1.621 4.630 1.00 0.00 N ATOM 634 CA ALA A 43 -6.121 -1.797 3.217 1.00 0.00 C ATOM 635 C ALA A 43 -5.932 -3.265 2.852 1.00 0.00 C ATOM 636 O ALA A 43 -6.632 -3.793 2.019 1.00 0.00 O ATOM 637 CB ALA A 43 -5.177 -0.908 2.410 1.00 0.00 C ATOM 0 H ALA A 43 -4.852 -1.113 4.779 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.159 -1.528 3.024 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.417 -0.991 1.350 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.292 0.128 2.728 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.148 -1.226 2.575 1.00 0.00 H new ATOM 643 N LEU A 44 -4.997 -3.930 3.491 1.00 0.00 N ATOM 644 CA LEU A 44 -4.770 -5.378 3.200 1.00 0.00 C ATOM 645 C LEU A 44 -6.111 -6.086 3.171 1.00 0.00 C ATOM 646 O LEU A 44 -6.413 -6.844 2.270 1.00 0.00 O ATOM 647 CB LEU A 44 -3.928 -5.909 4.358 1.00 0.00 C ATOM 648 CG LEU A 44 -2.841 -6.857 3.842 1.00 0.00 C ATOM 649 CD1 LEU A 44 -3.481 -8.182 3.436 1.00 0.00 C ATOM 650 CD2 LEU A 44 -2.131 -6.238 2.633 1.00 0.00 C ATOM 0 H LEU A 44 -4.383 -3.530 4.201 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.273 -5.536 2.243 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.469 -5.077 4.893 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.567 -6.432 5.070 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.109 -7.027 4.632 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.711 -8.860 3.068 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.974 -8.628 4.300 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -4.215 -8.006 2.650 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.360 -6.921 2.275 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.855 -6.059 1.838 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.672 -5.294 2.925 1.00 0.00 H new ATOM 662 N ASP A 45 -6.926 -5.830 4.149 1.00 0.00 N ATOM 663 CA ASP A 45 -8.259 -6.469 4.181 1.00 0.00 C ATOM 664 C ASP A 45 -8.983 -6.151 2.873 1.00 0.00 C ATOM 665 O ASP A 45 -9.893 -6.842 2.458 1.00 0.00 O ATOM 666 CB ASP A 45 -8.940 -5.857 5.426 1.00 0.00 C ATOM 667 CG ASP A 45 -10.318 -5.283 5.074 1.00 0.00 C ATOM 668 OD1 ASP A 45 -10.362 -4.187 4.540 1.00 0.00 O ATOM 669 OD2 ASP A 45 -11.303 -5.951 5.342 1.00 0.00 O ATOM 0 H ASP A 45 -6.724 -5.204 4.928 1.00 0.00 H new ATOM 0 HA ASP A 45 -8.246 -7.556 4.256 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.046 -6.619 6.198 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.309 -5.070 5.840 1.00 0.00 H new ATOM 674 N THR A 46 -8.551 -5.122 2.214 1.00 0.00 N ATOM 675 CA THR A 46 -9.147 -4.742 0.920 1.00 0.00 C ATOM 676 C THR A 46 -8.245 -5.250 -0.203 1.00 0.00 C ATOM 677 O THR A 46 -8.665 -5.373 -1.337 1.00 0.00 O ATOM 678 CB THR A 46 -9.241 -3.202 0.952 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.608 -2.822 1.030 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.615 -2.581 -0.308 1.00 0.00 C ATOM 0 H THR A 46 -7.792 -4.517 2.528 1.00 0.00 H new ATOM 0 HA THR A 46 -10.133 -5.173 0.748 1.00 0.00 H new ATOM 0 HB THR A 46 -8.693 -2.840 1.822 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.675 -1.845 1.052 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.696 -1.495 -0.257 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.564 -2.864 -0.369 1.00 0.00 H new ATOM 0 HG23 THR A 46 -9.141 -2.943 -1.192 1.00 0.00 H new ATOM 688 N ILE A 47 -7.015 -5.570 0.106 1.00 0.00 N ATOM 689 CA ILE A 47 -6.119 -6.105 -0.949 1.00 0.00 C ATOM 690 C ILE A 47 -6.180 -7.631 -0.909 1.00 0.00 C ATOM 691 O ILE A 47 -5.848 -8.299 -1.867 1.00 0.00 O ATOM 692 CB ILE A 47 -4.702 -5.624 -0.661 1.00 0.00 C ATOM 693 CG1 ILE A 47 -4.728 -4.259 0.005 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.967 -5.500 -1.984 1.00 0.00 C ATOM 695 CD1 ILE A 47 -3.327 -3.642 -0.011 1.00 0.00 C ATOM 0 H ILE A 47 -6.600 -5.484 1.034 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.424 -5.761 -1.937 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.208 -6.333 0.003 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.428 -3.605 -0.515 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.081 -4.353 1.032 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.948 -5.156 -1.804 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.940 -6.471 -2.478 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.484 -4.783 -2.622 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.355 -2.664 0.468 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -2.637 -4.291 0.529 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.990 -3.532 -1.042 1.00 0.00 H new ATOM 707 N GLN A 48 -6.625 -8.199 0.192 1.00 0.00 N ATOM 708 CA GLN A 48 -6.718 -9.673 0.258 1.00 0.00 C ATOM 709 C GLN A 48 -8.124 -10.128 -0.132 1.00 0.00 C ATOM 710 O GLN A 48 -8.376 -11.306 -0.285 1.00 0.00 O ATOM 711 CB GLN A 48 -6.385 -10.049 1.692 1.00 0.00 C ATOM 712 CG GLN A 48 -5.021 -10.747 1.726 1.00 0.00 C ATOM 713 CD GLN A 48 -4.992 -11.879 0.691 1.00 0.00 C ATOM 714 OE1 GLN A 48 -5.738 -12.831 0.801 1.00 0.00 O ATOM 715 NE2 GLN A 48 -4.158 -11.817 -0.318 1.00 0.00 N ATOM 0 H GLN A 48 -6.921 -7.701 1.032 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.032 -10.159 -0.435 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.367 -9.158 2.319 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.154 -10.707 2.096 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -4.229 -10.028 1.515 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -4.832 -11.147 2.722 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.530 -11.018 -0.413 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -4.136 -12.567 -1.009 1.00 0.00 H new ATOM 724 N TYR A 49 -9.029 -9.191 -0.309 1.00 0.00 N ATOM 725 CA TYR A 49 -10.423 -9.523 -0.717 1.00 0.00 C ATOM 726 C TYR A 49 -10.473 -10.836 -1.506 1.00 0.00 C ATOM 727 O TYR A 49 -9.607 -11.118 -2.311 1.00 0.00 O ATOM 728 CB TYR A 49 -10.804 -8.358 -1.622 1.00 0.00 C ATOM 729 CG TYR A 49 -9.823 -8.291 -2.773 1.00 0.00 C ATOM 730 CD1 TYR A 49 -8.556 -7.735 -2.572 1.00 0.00 C ATOM 731 CD2 TYR A 49 -10.170 -8.797 -4.031 1.00 0.00 C ATOM 732 CE1 TYR A 49 -7.632 -7.680 -3.621 1.00 0.00 C ATOM 733 CE2 TYR A 49 -9.249 -8.741 -5.086 1.00 0.00 C ATOM 734 CZ TYR A 49 -7.979 -8.183 -4.880 1.00 0.00 C ATOM 735 OH TYR A 49 -7.070 -8.131 -5.917 1.00 0.00 O ATOM 0 H TYR A 49 -8.851 -8.194 -0.184 1.00 0.00 H new ATOM 0 HA TYR A 49 -11.089 -9.656 0.135 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -11.819 -8.489 -1.998 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -10.791 -7.424 -1.060 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -8.289 -7.345 -1.601 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -11.147 -9.230 -4.189 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -6.654 -7.251 -3.460 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -9.517 -9.128 -6.058 1.00 0.00 H new ATOM 0 HH TYR A 49 -7.469 -8.523 -6.722 1.00 0.00 H new