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 176:sc= -3.49! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -0.102 X(o=-0.1,f=0) USER MOD Single : A 17 MET CE :methyl -142:sc= -3.38! (180deg=-8.36!) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 MET CE :methyl -129:sc= -0.221 (180deg=-1.22) 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= -0.835 K(o=-0.84,f=-5.1!) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.82! K(o=-1.8!,f=-1.2) USER MOD Single : A 38 TYR OH : rot 165:sc= -0.0132 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -3.82! C(o=-3.8!,f=-5!) USER MOD Single : A 49 TYR OH : rot -0:sc= -2.52! USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 7.293 4.069 2.260 1.00 0.00 N ATOM 125 CA LEU A 10 6.325 3.418 1.339 1.00 0.00 C ATOM 126 C LEU A 10 6.986 2.183 0.740 1.00 0.00 C ATOM 127 O LEU A 10 6.374 1.144 0.596 1.00 0.00 O ATOM 128 CB LEU A 10 6.011 4.463 0.262 1.00 0.00 C ATOM 129 CG LEU A 10 5.532 3.768 -1.014 1.00 0.00 C ATOM 130 CD1 LEU A 10 4.511 4.656 -1.727 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.726 3.520 -1.939 1.00 0.00 C ATOM 0 HA LEU A 10 5.409 3.096 1.834 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.245 5.150 0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.899 5.058 0.051 1.00 0.00 H new ATOM 0 HG LEU A 10 5.068 2.816 -0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.170 4.161 -2.636 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.660 4.833 -1.069 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.974 5.608 -1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.385 3.025 -2.848 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.191 4.472 -2.197 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.454 2.886 -1.432 1.00 0.00 H new ATOM 143 N ILE A 11 8.246 2.284 0.417 1.00 0.00 N ATOM 144 CA ILE A 11 8.958 1.109 -0.145 1.00 0.00 C ATOM 145 C ILE A 11 8.756 -0.071 0.807 1.00 0.00 C ATOM 146 O ILE A 11 8.438 -1.168 0.393 1.00 0.00 O ATOM 147 CB ILE A 11 10.433 1.553 -0.241 1.00 0.00 C ATOM 148 CG1 ILE A 11 10.848 1.598 -1.713 1.00 0.00 C ATOM 149 CG2 ILE A 11 11.356 0.585 0.509 1.00 0.00 C ATOM 150 CD1 ILE A 11 10.693 0.206 -2.329 1.00 0.00 C ATOM 0 H ILE A 11 8.809 3.128 0.519 1.00 0.00 H new ATOM 0 HA ILE A 11 8.600 0.788 -1.123 1.00 0.00 H new ATOM 0 HB ILE A 11 10.525 2.539 0.214 1.00 0.00 H new ATOM 0 HG12 ILE A 11 10.233 2.317 -2.254 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.881 1.933 -1.801 1.00 0.00 H new ATOM 0 HG21 ILE A 11 12.388 0.925 0.422 1.00 0.00 H new ATOM 0 HG22 ILE A 11 11.072 0.552 1.561 1.00 0.00 H new ATOM 0 HG23 ILE A 11 11.265 -0.412 0.078 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.988 0.237 -3.378 1.00 0.00 H new ATOM 0 HD12 ILE A 11 11.327 -0.501 -1.794 1.00 0.00 H new ATOM 0 HD13 ILE A 11 9.653 -0.111 -2.254 1.00 0.00 H new ATOM 162 N GLU A 12 8.917 0.152 2.084 1.00 0.00 N ATOM 163 CA GLU A 12 8.706 -0.950 3.048 1.00 0.00 C ATOM 164 C GLU A 12 7.305 -1.519 2.854 1.00 0.00 C ATOM 165 O GLU A 12 7.134 -2.673 2.513 1.00 0.00 O ATOM 166 CB GLU A 12 8.840 -0.319 4.419 1.00 0.00 C ATOM 167 CG GLU A 12 9.945 -1.027 5.203 1.00 0.00 C ATOM 168 CD GLU A 12 9.446 -2.397 5.665 1.00 0.00 C ATOM 169 OE1 GLU A 12 8.252 -2.531 5.877 1.00 0.00 O ATOM 170 OE2 GLU A 12 10.266 -3.292 5.799 1.00 0.00 O ATOM 0 H GLU A 12 9.184 1.047 2.493 1.00 0.00 H new ATOM 0 HA GLU A 12 9.418 -1.765 2.918 1.00 0.00 H new ATOM 0 HB2 GLU A 12 9.072 0.742 4.321 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.895 -0.391 4.957 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.831 -1.143 4.579 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.237 -0.426 6.064 1.00 0.00 H new ATOM 177 N SER A 13 6.295 -0.711 3.045 1.00 0.00 N ATOM 178 CA SER A 13 4.918 -1.196 2.846 1.00 0.00 C ATOM 179 C SER A 13 4.801 -1.761 1.432 1.00 0.00 C ATOM 180 O SER A 13 4.142 -2.756 1.203 1.00 0.00 O ATOM 181 CB SER A 13 4.045 0.043 3.032 1.00 0.00 C ATOM 182 OG SER A 13 3.626 0.123 4.388 1.00 0.00 O ATOM 0 H SER A 13 6.375 0.265 3.331 1.00 0.00 H new ATOM 0 HA SER A 13 4.624 -1.988 3.534 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.602 0.939 2.758 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.178 -0.007 2.374 1.00 0.00 H new ATOM 0 HG SER A 13 3.120 0.951 4.526 1.00 0.00 H new ATOM 188 N LEU A 14 5.464 -1.153 0.482 1.00 0.00 N ATOM 189 CA LEU A 14 5.409 -1.691 -0.904 1.00 0.00 C ATOM 190 C LEU A 14 6.104 -3.050 -0.923 1.00 0.00 C ATOM 191 O LEU A 14 5.636 -3.989 -1.536 1.00 0.00 O ATOM 192 CB LEU A 14 6.164 -0.683 -1.772 1.00 0.00 C ATOM 193 CG LEU A 14 5.176 0.060 -2.673 1.00 0.00 C ATOM 194 CD1 LEU A 14 4.660 -0.888 -3.756 1.00 0.00 C ATOM 195 CD2 LEU A 14 4.000 0.566 -1.835 1.00 0.00 C ATOM 0 H LEU A 14 6.034 -0.317 0.606 1.00 0.00 H new ATOM 0 HA LEU A 14 4.390 -1.826 -1.267 1.00 0.00 H new ATOM 0 HB2 LEU A 14 6.700 0.026 -1.141 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.910 -1.197 -2.379 1.00 0.00 H new ATOM 0 HG LEU A 14 5.679 0.907 -3.141 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.956 -0.358 -4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.497 -1.247 -4.354 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.158 -1.735 -3.289 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.296 1.095 -2.478 1.00 0.00 H new ATOM 0 HD22 LEU A 14 3.497 -0.280 -1.366 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.367 1.243 -1.064 1.00 0.00 H new ATOM 207 N SER A 15 7.206 -3.171 -0.230 1.00 0.00 N ATOM 208 CA SER A 15 7.905 -4.475 -0.187 1.00 0.00 C ATOM 209 C SER A 15 7.001 -5.480 0.520 1.00 0.00 C ATOM 210 O SER A 15 6.832 -6.602 0.086 1.00 0.00 O ATOM 211 CB SER A 15 9.180 -4.228 0.617 1.00 0.00 C ATOM 212 OG SER A 15 9.907 -5.445 0.729 1.00 0.00 O ATOM 0 H SER A 15 7.646 -2.422 0.304 1.00 0.00 H new ATOM 0 HA SER A 15 8.142 -4.870 -1.175 1.00 0.00 H new ATOM 0 HB2 SER A 15 9.791 -3.469 0.128 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.931 -3.847 1.607 1.00 0.00 H new ATOM 0 HG SER A 15 10.727 -5.290 1.243 1.00 0.00 H new ATOM 218 N GLN A 16 6.401 -5.065 1.602 1.00 0.00 N ATOM 219 CA GLN A 16 5.489 -5.961 2.344 1.00 0.00 C ATOM 220 C GLN A 16 4.374 -6.444 1.422 1.00 0.00 C ATOM 221 O GLN A 16 3.878 -7.545 1.556 1.00 0.00 O ATOM 222 CB GLN A 16 4.944 -5.093 3.464 1.00 0.00 C ATOM 223 CG GLN A 16 5.640 -5.457 4.772 1.00 0.00 C ATOM 224 CD GLN A 16 4.630 -6.077 5.739 1.00 0.00 C ATOM 225 OE1 GLN A 16 4.796 -7.201 6.170 1.00 0.00 O ATOM 226 NE2 GLN A 16 3.582 -5.389 6.100 1.00 0.00 N ATOM 0 H GLN A 16 6.509 -4.133 2.002 1.00 0.00 H new ATOM 0 HA GLN A 16 5.980 -6.855 2.727 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.106 -4.040 3.234 1.00 0.00 H new ATOM 0 HB3 GLN A 16 3.868 -5.237 3.560 1.00 0.00 H new ATOM 0 HG2 GLN A 16 6.452 -6.158 4.580 1.00 0.00 H new ATOM 0 HG3 GLN A 16 6.086 -4.568 5.218 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.442 -4.445 5.739 1.00 0.00 H new ATOM 0 HE22 GLN A 16 2.903 -5.795 6.744 1.00 0.00 H new ATOM 235 N MET A 17 3.991 -5.641 0.468 1.00 0.00 N ATOM 236 CA MET A 17 2.933 -6.074 -0.470 1.00 0.00 C ATOM 237 C MET A 17 3.500 -7.173 -1.364 1.00 0.00 C ATOM 238 O MET A 17 2.781 -7.976 -1.923 1.00 0.00 O ATOM 239 CB MET A 17 2.606 -4.816 -1.270 1.00 0.00 C ATOM 240 CG MET A 17 1.653 -5.156 -2.420 1.00 0.00 C ATOM 241 SD MET A 17 2.551 -5.870 -3.834 1.00 0.00 S ATOM 242 CE MET A 17 4.011 -4.794 -3.830 1.00 0.00 C ATOM 0 H MET A 17 4.367 -4.707 0.302 1.00 0.00 H new ATOM 0 HA MET A 17 2.044 -6.478 0.014 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.151 -4.070 -0.619 1.00 0.00 H new ATOM 0 HB3 MET A 17 3.523 -4.378 -1.665 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.898 -5.861 -2.073 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.127 -4.256 -2.738 1.00 0.00 H new ATOM 0 HE1 MET A 17 4.306 -4.578 -4.857 1.00 0.00 H new ATOM 0 HE2 MET A 17 3.775 -3.862 -3.316 1.00 0.00 H new ATOM 0 HE3 MET A 17 4.831 -5.295 -3.315 1.00 0.00 H new ATOM 252 N LEU A 18 4.801 -7.214 -1.488 1.00 0.00 N ATOM 253 CA LEU A 18 5.439 -8.261 -2.328 1.00 0.00 C ATOM 254 C LEU A 18 5.300 -9.617 -1.644 1.00 0.00 C ATOM 255 O LEU A 18 5.366 -10.655 -2.272 1.00 0.00 O ATOM 256 CB LEU A 18 6.907 -7.844 -2.435 1.00 0.00 C ATOM 257 CG LEU A 18 7.587 -8.645 -3.546 1.00 0.00 C ATOM 258 CD1 LEU A 18 7.781 -7.751 -4.772 1.00 0.00 C ATOM 259 CD2 LEU A 18 8.949 -9.140 -3.056 1.00 0.00 C ATOM 0 H LEU A 18 5.448 -6.564 -1.041 1.00 0.00 H new ATOM 0 HA LEU A 18 4.981 -8.353 -3.313 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.978 -6.777 -2.646 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.415 -8.016 -1.486 1.00 0.00 H new ATOM 0 HG LEU A 18 6.964 -9.499 -3.813 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.266 -8.321 -5.565 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.811 -7.396 -5.121 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.405 -6.898 -4.505 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.435 -9.711 -3.847 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.572 -8.286 -2.790 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.812 -9.776 -2.181 1.00 0.00 H new ATOM 271 N SER A 19 5.089 -9.608 -0.360 1.00 0.00 N ATOM 272 CA SER A 19 4.924 -10.894 0.377 1.00 0.00 C ATOM 273 C SER A 19 3.443 -11.286 0.402 1.00 0.00 C ATOM 274 O SER A 19 2.971 -11.917 1.326 1.00 0.00 O ATOM 275 CB SER A 19 5.430 -10.611 1.791 1.00 0.00 C ATOM 276 OG SER A 19 6.093 -11.764 2.293 1.00 0.00 O ATOM 0 H SER A 19 5.023 -8.767 0.213 1.00 0.00 H new ATOM 0 HA SER A 19 5.469 -11.716 -0.087 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.112 -9.761 1.782 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.597 -10.345 2.441 1.00 0.00 H new ATOM 0 HG SER A 19 6.420 -11.585 3.199 1.00 0.00 H new ATOM 282 N MET A 20 2.708 -10.905 -0.608 1.00 0.00 N ATOM 283 CA MET A 20 1.254 -11.238 -0.652 1.00 0.00 C ATOM 284 C MET A 20 0.858 -11.769 -2.024 1.00 0.00 C ATOM 285 O MET A 20 0.230 -12.801 -2.155 1.00 0.00 O ATOM 286 CB MET A 20 0.545 -9.919 -0.378 1.00 0.00 C ATOM 287 CG MET A 20 -0.600 -10.134 0.614 1.00 0.00 C ATOM 288 SD MET A 20 0.031 -10.892 2.133 1.00 0.00 S ATOM 289 CE MET A 20 0.794 -9.406 2.829 1.00 0.00 C ATOM 0 H MET A 20 3.053 -10.375 -1.408 1.00 0.00 H new ATOM 0 HA MET A 20 0.994 -12.012 0.070 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.253 -9.193 0.023 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.157 -9.505 -1.309 1.00 0.00 H new ATOM 0 HG2 MET A 20 -1.077 -9.181 0.844 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.363 -10.773 0.169 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.824 -9.624 3.112 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.783 -8.609 2.086 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.236 -9.089 3.710 1.00 0.00 H new ATOM 299 N GLY A 21 1.179 -11.037 -3.040 1.00 0.00 N ATOM 300 CA GLY A 21 0.793 -11.428 -4.410 1.00 0.00 C ATOM 301 C GLY A 21 -0.276 -10.450 -4.808 1.00 0.00 C ATOM 302 O GLY A 21 -1.334 -10.795 -5.295 1.00 0.00 O ATOM 0 H GLY A 21 1.704 -10.165 -2.977 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.644 -11.380 -5.089 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.421 -12.452 -4.438 1.00 0.00 H new ATOM 306 N PHE A 22 -0.012 -9.221 -4.512 1.00 0.00 N ATOM 307 CA PHE A 22 -1.002 -8.167 -4.758 1.00 0.00 C ATOM 308 C PHE A 22 -0.893 -7.526 -6.128 1.00 0.00 C ATOM 309 O PHE A 22 0.006 -7.770 -6.907 1.00 0.00 O ATOM 310 CB PHE A 22 -0.763 -7.167 -3.634 1.00 0.00 C ATOM 311 CG PHE A 22 -1.650 -7.542 -2.499 1.00 0.00 C ATOM 312 CD1 PHE A 22 -2.033 -8.874 -2.340 1.00 0.00 C ATOM 313 CD2 PHE A 22 -2.113 -6.569 -1.629 1.00 0.00 C ATOM 314 CE1 PHE A 22 -2.890 -9.228 -1.323 1.00 0.00 C ATOM 315 CE2 PHE A 22 -2.968 -6.922 -0.600 1.00 0.00 C ATOM 316 CZ PHE A 22 -3.364 -8.253 -0.449 1.00 0.00 C ATOM 0 H PHE A 22 0.865 -8.900 -4.103 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.014 -8.571 -4.760 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.282 -7.182 -3.324 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.981 -6.154 -3.971 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.657 -9.628 -3.016 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.808 -5.540 -1.753 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.194 -10.258 -1.203 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.329 -6.169 0.086 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.040 -8.527 0.348 1.00 0.00 H new ATOM 326 N SER A 23 -1.879 -6.741 -6.409 1.00 0.00 N ATOM 327 CA SER A 23 -2.005 -6.063 -7.714 1.00 0.00 C ATOM 328 C SER A 23 -1.977 -4.544 -7.577 1.00 0.00 C ATOM 329 O SER A 23 -1.333 -3.982 -6.719 1.00 0.00 O ATOM 330 CB SER A 23 -3.406 -6.451 -8.138 1.00 0.00 C ATOM 331 OG SER A 23 -3.423 -6.786 -9.519 1.00 0.00 O ATOM 0 H SER A 23 -2.636 -6.533 -5.758 1.00 0.00 H new ATOM 0 HA SER A 23 -1.199 -6.338 -8.395 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.752 -7.298 -7.546 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.093 -5.627 -7.947 1.00 0.00 H new ATOM 0 HG SER A 23 -4.333 -7.037 -9.784 1.00 0.00 H new ATOM 337 N ASP A 24 -2.733 -3.889 -8.419 1.00 0.00 N ATOM 338 CA ASP A 24 -2.846 -2.417 -8.364 1.00 0.00 C ATOM 339 C ASP A 24 -4.336 -2.053 -8.237 1.00 0.00 C ATOM 340 O ASP A 24 -4.703 -0.910 -8.322 1.00 0.00 O ATOM 341 CB ASP A 24 -2.257 -1.914 -9.678 1.00 0.00 C ATOM 342 CG ASP A 24 -1.314 -0.742 -9.401 1.00 0.00 C ATOM 343 OD1 ASP A 24 -1.381 -0.198 -8.311 1.00 0.00 O ATOM 344 OD2 ASP A 24 -0.541 -0.407 -10.283 1.00 0.00 O ATOM 0 H ASP A 24 -3.285 -4.330 -9.155 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.322 -1.971 -7.518 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -1.717 -2.718 -10.178 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.056 -1.600 -10.350 1.00 0.00 H new ATOM 349 N GLU A 25 -5.173 -3.051 -7.988 1.00 0.00 N ATOM 350 CA GLU A 25 -6.657 -2.855 -7.794 1.00 0.00 C ATOM 351 C GLU A 25 -7.036 -1.376 -7.616 1.00 0.00 C ATOM 352 O GLU A 25 -7.300 -0.926 -6.518 1.00 0.00 O ATOM 353 CB GLU A 25 -6.965 -3.638 -6.500 1.00 0.00 C ATOM 354 CG GLU A 25 -7.534 -5.018 -6.838 1.00 0.00 C ATOM 355 CD GLU A 25 -6.565 -5.764 -7.759 1.00 0.00 C ATOM 356 OE1 GLU A 25 -6.153 -5.183 -8.750 1.00 0.00 O ATOM 357 OE2 GLU A 25 -6.253 -6.904 -7.458 1.00 0.00 O ATOM 0 H GLU A 25 -4.874 -4.023 -7.910 1.00 0.00 H new ATOM 0 HA GLU A 25 -7.221 -3.197 -8.662 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -6.057 -3.747 -5.907 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.678 -3.082 -5.891 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -7.695 -5.590 -5.924 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -8.504 -4.913 -7.323 1.00 0.00 H new ATOM 364 N GLY A 26 -7.061 -0.615 -8.675 1.00 0.00 N ATOM 365 CA GLY A 26 -7.413 0.830 -8.542 1.00 0.00 C ATOM 366 C GLY A 26 -6.134 1.635 -8.304 1.00 0.00 C ATOM 367 O GLY A 26 -6.094 2.544 -7.497 1.00 0.00 O ATOM 0 H GLY A 26 -6.854 -0.928 -9.624 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -7.915 1.180 -9.444 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.108 0.974 -7.714 1.00 0.00 H new ATOM 371 N GLY A 27 -5.086 1.299 -9.003 1.00 0.00 N ATOM 372 CA GLY A 27 -3.795 2.020 -8.840 1.00 0.00 C ATOM 373 C GLY A 27 -3.471 2.232 -7.356 1.00 0.00 C ATOM 374 O GLY A 27 -3.096 3.315 -6.953 1.00 0.00 O ATOM 0 H GLY A 27 -5.070 0.545 -9.690 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -2.994 1.452 -9.314 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.845 2.984 -9.347 1.00 0.00 H new ATOM 378 N TRP A 28 -3.599 1.221 -6.529 1.00 0.00 N ATOM 379 CA TRP A 28 -3.281 1.415 -5.093 1.00 0.00 C ATOM 380 C TRP A 28 -1.819 1.080 -4.809 1.00 0.00 C ATOM 381 O TRP A 28 -1.177 1.748 -4.030 1.00 0.00 O ATOM 382 CB TRP A 28 -4.207 0.469 -4.331 1.00 0.00 C ATOM 383 CG TRP A 28 -3.884 -0.948 -4.644 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.504 -1.673 -5.574 1.00 0.00 C ATOM 385 CD2 TRP A 28 -2.916 -1.826 -4.031 1.00 0.00 C ATOM 386 NE1 TRP A 28 -3.952 -2.934 -5.613 1.00 0.00 N ATOM 387 CE2 TRP A 28 -2.974 -3.079 -4.678 1.00 0.00 C ATOM 388 CE3 TRP A 28 -1.998 -1.660 -3.006 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -2.150 -4.129 -4.323 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.171 -2.706 -2.631 1.00 0.00 C ATOM 391 CH2 TRP A 28 -1.234 -3.946 -3.284 1.00 0.00 C ATOM 0 H TRP A 28 -3.907 0.284 -6.789 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.428 2.452 -4.790 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.109 0.641 -3.259 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.244 0.677 -4.594 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.313 -1.326 -6.200 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.240 -3.667 -6.261 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.927 -0.710 -2.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.213 -5.075 -4.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -0.467 -2.565 -1.824 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -0.580 -4.752 -2.986 1.00 0.00 H new ATOM 402 N LEU A 29 -1.267 0.066 -5.400 1.00 0.00 N ATOM 403 CA LEU A 29 0.148 -0.232 -5.081 1.00 0.00 C ATOM 404 C LEU A 29 0.973 1.056 -5.132 1.00 0.00 C ATOM 405 O LEU A 29 1.997 1.174 -4.489 1.00 0.00 O ATOM 406 CB LEU A 29 0.596 -1.276 -6.103 1.00 0.00 C ATOM 407 CG LEU A 29 0.660 -2.613 -5.366 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.172 -3.736 -6.259 1.00 0.00 C ATOM 409 CD2 LEU A 29 1.596 -2.474 -4.169 1.00 0.00 C ATOM 0 H LEU A 29 -1.719 -0.554 -6.072 1.00 0.00 H new ATOM 0 HA LEU A 29 0.283 -0.627 -4.074 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -0.104 -1.327 -6.937 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.569 -1.017 -6.520 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.351 -2.868 -5.050 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.200 -4.667 -5.693 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.507 -3.852 -7.115 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.175 -3.494 -6.609 1.00 0.00 H new ATOM 0 HD21 LEU A 29 1.649 -3.423 -3.636 1.00 0.00 H new ATOM 0 HD22 LEU A 29 2.592 -2.197 -4.516 1.00 0.00 H new ATOM 0 HD23 LEU A 29 1.217 -1.702 -3.499 1.00 0.00 H new ATOM 421 N THR A 30 0.513 2.041 -5.859 1.00 0.00 N ATOM 422 CA THR A 30 1.247 3.335 -5.906 1.00 0.00 C ATOM 423 C THR A 30 0.549 4.390 -5.032 1.00 0.00 C ATOM 424 O THR A 30 1.192 5.176 -4.366 1.00 0.00 O ATOM 425 CB THR A 30 1.234 3.753 -7.377 1.00 0.00 C ATOM 426 OG1 THR A 30 2.135 2.933 -8.109 1.00 0.00 O ATOM 427 CG2 THR A 30 1.663 5.215 -7.496 1.00 0.00 C ATOM 0 H THR A 30 -0.338 2.003 -6.420 1.00 0.00 H new ATOM 0 HA THR A 30 2.262 3.239 -5.521 1.00 0.00 H new ATOM 0 HB THR A 30 0.228 3.637 -7.779 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.126 3.199 -9.052 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.654 5.513 -8.545 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.972 5.844 -6.934 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.669 5.333 -7.094 1.00 0.00 H new ATOM 435 N ARG A 31 -0.763 4.427 -5.039 1.00 0.00 N ATOM 436 CA ARG A 31 -1.489 5.448 -4.218 1.00 0.00 C ATOM 437 C ARG A 31 -2.027 4.826 -2.925 1.00 0.00 C ATOM 438 O ARG A 31 -2.294 5.518 -1.968 1.00 0.00 O ATOM 439 CB ARG A 31 -2.642 5.915 -5.105 1.00 0.00 C ATOM 440 CG ARG A 31 -2.965 7.379 -4.799 1.00 0.00 C ATOM 441 CD ARG A 31 -3.890 7.935 -5.883 1.00 0.00 C ATOM 442 NE ARG A 31 -5.151 8.287 -5.170 1.00 0.00 N ATOM 443 CZ ARG A 31 -6.289 7.793 -5.574 1.00 0.00 C ATOM 444 NH1 ARG A 31 -6.430 6.503 -5.708 1.00 0.00 N ATOM 445 NH2 ARG A 31 -7.287 8.591 -5.843 1.00 0.00 N ATOM 0 H ARG A 31 -1.360 3.797 -5.575 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.837 6.269 -3.919 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -2.374 5.803 -6.156 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -3.521 5.294 -4.932 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.442 7.461 -3.822 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.046 7.964 -4.755 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -3.452 8.809 -6.365 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.071 7.197 -6.664 1.00 0.00 H new ATOM 0 HE ARG A 31 -5.124 8.914 -4.366 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -5.650 5.880 -5.497 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -7.320 6.117 -6.024 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -7.176 9.599 -5.737 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.177 8.206 -6.159 1.00 0.00 H new ATOM 459 N LEU A 32 -2.190 3.532 -2.894 1.00 0.00 N ATOM 460 CA LEU A 32 -2.712 2.863 -1.666 1.00 0.00 C ATOM 461 C LEU A 32 -2.092 3.509 -0.435 1.00 0.00 C ATOM 462 O LEU A 32 -2.773 4.012 0.437 1.00 0.00 O ATOM 463 CB LEU A 32 -2.240 1.418 -1.740 1.00 0.00 C ATOM 464 CG LEU A 32 -2.849 0.624 -0.583 1.00 0.00 C ATOM 465 CD1 LEU A 32 -4.153 -0.030 -1.043 1.00 0.00 C ATOM 466 CD2 LEU A 32 -1.865 -0.459 -0.137 1.00 0.00 C ATOM 0 H LEU A 32 -1.983 2.904 -3.671 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.797 2.941 -1.602 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.533 0.977 -2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.152 1.376 -1.691 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.055 1.295 0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.587 -0.596 -0.219 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.854 0.741 -1.362 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.949 -0.702 -1.876 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -2.297 -1.026 0.688 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -1.660 -1.130 -0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.935 0.007 0.191 1.00 0.00 H new ATOM 478 N LEU A 33 -0.787 3.500 -0.373 1.00 0.00 N ATOM 479 CA LEU A 33 -0.090 4.112 0.778 1.00 0.00 C ATOM 480 C LEU A 33 -0.413 5.599 0.816 1.00 0.00 C ATOM 481 O LEU A 33 -0.454 6.218 1.861 1.00 0.00 O ATOM 482 CB LEU A 33 1.390 3.886 0.483 1.00 0.00 C ATOM 483 CG LEU A 33 1.795 2.485 0.936 1.00 0.00 C ATOM 484 CD1 LEU A 33 1.739 1.524 -0.253 1.00 0.00 C ATOM 485 CD2 LEU A 33 3.218 2.520 1.494 1.00 0.00 C ATOM 0 H LEU A 33 -0.176 3.090 -1.079 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.381 3.691 1.740 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.581 4.003 -0.584 1.00 0.00 H new ATOM 0 HB3 LEU A 33 1.992 4.634 0.999 1.00 0.00 H new ATOM 0 HG LEU A 33 1.108 2.144 1.710 1.00 0.00 H new ATOM 0 HD11 LEU A 33 2.028 0.525 0.073 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.725 1.496 -0.651 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.424 1.865 -1.029 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.507 1.520 1.817 1.00 0.00 H new ATOM 0 HD22 LEU A 33 3.904 2.863 0.720 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.259 3.202 2.343 1.00 0.00 H new ATOM 497 N GLN A 34 -0.637 6.173 -0.324 1.00 0.00 N ATOM 498 CA GLN A 34 -0.951 7.605 -0.393 1.00 0.00 C ATOM 499 C GLN A 34 -2.425 7.852 -0.039 1.00 0.00 C ATOM 500 O GLN A 34 -2.785 8.908 0.442 1.00 0.00 O ATOM 501 CB GLN A 34 -0.667 7.966 -1.845 1.00 0.00 C ATOM 502 CG GLN A 34 0.696 7.402 -2.258 1.00 0.00 C ATOM 503 CD GLN A 34 1.136 8.039 -3.577 1.00 0.00 C ATOM 504 OE1 GLN A 34 0.318 8.339 -4.424 1.00 0.00 O ATOM 505 NE2 GLN A 34 2.405 8.257 -3.789 1.00 0.00 N ATOM 0 H GLN A 34 -0.614 5.695 -1.225 1.00 0.00 H new ATOM 0 HA GLN A 34 -0.371 8.205 0.308 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -1.449 7.564 -2.490 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.677 9.049 -1.970 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.434 7.602 -1.482 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.635 6.319 -2.368 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.091 8.005 -3.078 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.710 8.679 -4.666 1.00 0.00 H new ATOM 514 N THR A 35 -3.280 6.891 -0.276 1.00 0.00 N ATOM 515 CA THR A 35 -4.714 7.077 0.043 1.00 0.00 C ATOM 516 C THR A 35 -5.024 6.550 1.447 1.00 0.00 C ATOM 517 O THR A 35 -5.734 7.171 2.213 1.00 0.00 O ATOM 518 CB THR A 35 -5.461 6.281 -1.020 1.00 0.00 C ATOM 519 OG1 THR A 35 -5.512 7.035 -2.223 1.00 0.00 O ATOM 520 CG2 THR A 35 -6.885 5.975 -0.546 1.00 0.00 C ATOM 0 H THR A 35 -3.039 5.985 -0.678 1.00 0.00 H new ATOM 0 HA THR A 35 -5.006 8.127 0.039 1.00 0.00 H new ATOM 0 HB THR A 35 -4.938 5.341 -1.197 1.00 0.00 H new ATOM 0 HG1 THR A 35 -5.991 6.524 -2.909 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.410 5.406 -1.314 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.845 5.392 0.374 1.00 0.00 H new ATOM 0 HG23 THR A 35 -7.415 6.909 -0.361 1.00 0.00 H new ATOM 528 N LYS A 36 -4.495 5.407 1.790 1.00 0.00 N ATOM 529 CA LYS A 36 -4.758 4.838 3.143 1.00 0.00 C ATOM 530 C LYS A 36 -3.611 5.195 4.094 1.00 0.00 C ATOM 531 O LYS A 36 -3.501 4.661 5.178 1.00 0.00 O ATOM 532 CB LYS A 36 -4.834 3.327 2.928 1.00 0.00 C ATOM 533 CG LYS A 36 -5.754 3.026 1.741 1.00 0.00 C ATOM 534 CD LYS A 36 -6.751 1.933 2.130 1.00 0.00 C ATOM 535 CE LYS A 36 -8.170 2.505 2.108 1.00 0.00 C ATOM 536 NZ LYS A 36 -9.029 1.384 1.633 1.00 0.00 N ATOM 0 H LYS A 36 -3.892 4.842 1.192 1.00 0.00 H new ATOM 0 HA LYS A 36 -5.672 5.229 3.589 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.838 2.925 2.741 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -5.211 2.839 3.827 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -6.287 3.929 1.442 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -5.164 2.705 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.675 1.094 1.438 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -6.517 1.550 3.123 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.475 2.844 3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.239 3.365 1.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.019 1.699 1.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -8.720 1.087 0.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -8.948 0.582 2.290 1.00 0.00 H new ATOM 550 N ASN A 37 -2.765 6.102 3.696 1.00 0.00 N ATOM 551 CA ASN A 37 -1.631 6.510 4.567 1.00 0.00 C ATOM 552 C ASN A 37 -0.733 5.313 4.908 1.00 0.00 C ATOM 553 O ASN A 37 -0.518 4.998 6.061 1.00 0.00 O ATOM 554 CB ASN A 37 -2.291 7.073 5.821 1.00 0.00 C ATOM 555 CG ASN A 37 -1.215 7.505 6.820 1.00 0.00 C ATOM 556 OD1 ASN A 37 -0.646 8.571 6.694 1.00 0.00 O ATOM 557 ND2 ASN A 37 -0.910 6.716 7.813 1.00 0.00 N ATOM 0 H ASN A 37 -2.812 6.582 2.797 1.00 0.00 H new ATOM 0 HA ASN A 37 -0.982 7.238 4.079 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -2.922 7.923 5.561 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.939 6.321 6.272 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -0.194 6.994 8.484 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -1.388 5.821 7.919 1.00 0.00 H new ATOM 564 N TYR A 38 -0.182 4.670 3.915 1.00 0.00 N ATOM 565 CA TYR A 38 0.730 3.524 4.177 1.00 0.00 C ATOM 566 C TYR A 38 0.013 2.470 5.010 1.00 0.00 C ATOM 567 O TYR A 38 0.612 1.729 5.766 1.00 0.00 O ATOM 568 CB TYR A 38 1.904 4.152 4.918 1.00 0.00 C ATOM 569 CG TYR A 38 2.649 5.048 3.952 1.00 0.00 C ATOM 570 CD1 TYR A 38 1.980 6.084 3.270 1.00 0.00 C ATOM 571 CD2 TYR A 38 4.009 4.834 3.718 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.670 6.887 2.372 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.697 5.645 2.812 1.00 0.00 C ATOM 574 CZ TYR A 38 4.029 6.671 2.137 1.00 0.00 C ATOM 575 OH TYR A 38 4.711 7.471 1.245 1.00 0.00 O ATOM 0 H TYR A 38 -0.326 4.891 2.930 1.00 0.00 H new ATOM 0 HA TYR A 38 1.060 3.008 3.275 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.550 4.727 5.773 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.566 3.378 5.306 1.00 0.00 H new ATOM 0 HD1 TYR A 38 0.928 6.254 3.446 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.529 4.042 4.237 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.154 7.681 1.854 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.749 5.479 2.632 1.00 0.00 H new ATOM 0 HH TYR A 38 5.676 7.354 1.372 1.00 0.00 H new ATOM 585 N ASP A 39 -1.273 2.397 4.851 1.00 0.00 N ATOM 586 CA ASP A 39 -2.081 1.392 5.594 1.00 0.00 C ATOM 587 C ASP A 39 -2.120 0.076 4.819 1.00 0.00 C ATOM 588 O ASP A 39 -3.102 -0.628 4.857 1.00 0.00 O ATOM 589 CB ASP A 39 -3.481 1.998 5.656 1.00 0.00 C ATOM 590 CG ASP A 39 -3.637 2.806 6.946 1.00 0.00 C ATOM 591 OD1 ASP A 39 -2.662 2.925 7.669 1.00 0.00 O ATOM 592 OD2 ASP A 39 -4.730 3.292 7.188 1.00 0.00 O ATOM 0 H ASP A 39 -1.810 3.000 4.228 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.673 1.177 6.581 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.648 2.640 4.791 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.231 1.208 5.617 1.00 0.00 H new ATOM 597 N ILE A 40 -1.073 -0.260 4.103 1.00 0.00 N ATOM 598 CA ILE A 40 -1.095 -1.536 3.317 1.00 0.00 C ATOM 599 C ILE A 40 -1.779 -2.642 4.112 1.00 0.00 C ATOM 600 O ILE A 40 -2.344 -3.545 3.545 1.00 0.00 O ATOM 601 CB ILE A 40 0.358 -1.928 3.013 1.00 0.00 C ATOM 602 CG1 ILE A 40 1.301 -1.370 4.082 1.00 0.00 C ATOM 603 CG2 ILE A 40 0.761 -1.392 1.637 1.00 0.00 C ATOM 604 CD1 ILE A 40 2.432 -2.371 4.319 1.00 0.00 C ATOM 0 H ILE A 40 -0.214 0.286 4.029 1.00 0.00 H new ATOM 0 HA ILE A 40 -1.654 -1.395 2.392 1.00 0.00 H new ATOM 0 HB ILE A 40 0.433 -3.015 3.016 1.00 0.00 H new ATOM 0 HG12 ILE A 40 1.708 -0.411 3.762 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.756 -1.191 5.009 1.00 0.00 H new ATOM 0 HG21 ILE A 40 1.793 -1.672 1.425 1.00 0.00 H new ATOM 0 HG22 ILE A 40 0.106 -1.816 0.875 1.00 0.00 H new ATOM 0 HG23 ILE A 40 0.671 -0.306 1.629 1.00 0.00 H new ATOM 0 HD11 ILE A 40 3.109 -1.982 5.079 1.00 0.00 H new ATOM 0 HD12 ILE A 40 2.014 -3.319 4.657 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.981 -2.527 3.390 1.00 0.00 H new ATOM 616 N GLY A 41 -1.759 -2.576 5.414 1.00 0.00 N ATOM 617 CA GLY A 41 -2.450 -3.630 6.206 1.00 0.00 C ATOM 618 C GLY A 41 -3.952 -3.401 6.068 1.00 0.00 C ATOM 619 O GLY A 41 -4.685 -4.245 5.593 1.00 0.00 O ATOM 0 H GLY A 41 -1.299 -1.846 5.959 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -2.179 -4.621 5.843 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -2.150 -3.581 7.253 1.00 0.00 H new ATOM 623 N ALA A 42 -4.406 -2.243 6.449 1.00 0.00 N ATOM 624 CA ALA A 42 -5.843 -1.919 6.313 1.00 0.00 C ATOM 625 C ALA A 42 -6.167 -1.773 4.833 1.00 0.00 C ATOM 626 O ALA A 42 -7.259 -2.065 4.388 1.00 0.00 O ATOM 627 CB ALA A 42 -6.000 -0.586 7.044 1.00 0.00 C ATOM 0 H ALA A 42 -3.834 -1.502 6.853 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.509 -2.679 6.721 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.040 -0.265 6.995 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.706 -0.706 8.087 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.366 0.165 6.572 1.00 0.00 H new ATOM 633 N ALA A 43 -5.207 -1.349 4.064 1.00 0.00 N ATOM 634 CA ALA A 43 -5.429 -1.212 2.610 1.00 0.00 C ATOM 635 C ALA A 43 -5.349 -2.599 1.987 1.00 0.00 C ATOM 636 O ALA A 43 -6.054 -2.906 1.052 1.00 0.00 O ATOM 637 CB ALA A 43 -4.289 -0.324 2.112 1.00 0.00 C ATOM 0 H ALA A 43 -4.274 -1.091 4.387 1.00 0.00 H new ATOM 0 HA ALA A 43 -6.397 -0.781 2.356 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -4.386 -0.176 1.036 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -4.333 0.641 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -3.334 -0.803 2.328 1.00 0.00 H new ATOM 643 N LEU A 44 -4.502 -3.448 2.524 1.00 0.00 N ATOM 644 CA LEU A 44 -4.381 -4.824 1.979 1.00 0.00 C ATOM 645 C LEU A 44 -5.759 -5.378 1.696 1.00 0.00 C ATOM 646 O LEU A 44 -5.969 -6.087 0.739 1.00 0.00 O ATOM 647 CB LEU A 44 -3.693 -5.643 3.070 1.00 0.00 C ATOM 648 CG LEU A 44 -2.278 -6.012 2.617 1.00 0.00 C ATOM 649 CD1 LEU A 44 -1.309 -5.925 3.796 1.00 0.00 C ATOM 650 CD2 LEU A 44 -2.275 -7.442 2.083 1.00 0.00 C ATOM 0 H LEU A 44 -3.893 -3.240 3.315 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.816 -4.849 1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.652 -5.071 3.997 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.267 -6.546 3.278 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.965 -5.318 1.837 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -0.306 -6.189 3.463 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.305 -4.908 4.189 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.625 -6.615 4.578 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.269 -7.708 1.760 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.595 -8.125 2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.959 -7.516 1.238 1.00 0.00 H new ATOM 662 N ASP A 45 -6.700 -5.059 2.531 1.00 0.00 N ATOM 663 CA ASP A 45 -8.073 -5.570 2.331 1.00 0.00 C ATOM 664 C ASP A 45 -8.693 -4.962 1.073 1.00 0.00 C ATOM 665 O ASP A 45 -9.551 -5.550 0.453 1.00 0.00 O ATOM 666 CB ASP A 45 -8.815 -5.178 3.631 1.00 0.00 C ATOM 667 CG ASP A 45 -10.121 -4.437 3.319 1.00 0.00 C ATOM 668 OD1 ASP A 45 -10.061 -3.240 3.094 1.00 0.00 O ATOM 669 OD2 ASP A 45 -11.157 -5.081 3.313 1.00 0.00 O ATOM 0 H ASP A 45 -6.574 -4.462 3.348 1.00 0.00 H new ATOM 0 HA ASP A 45 -8.120 -6.646 2.166 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.031 -6.073 4.214 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.172 -4.546 4.244 1.00 0.00 H new ATOM 674 N THR A 46 -8.261 -3.814 0.677 1.00 0.00 N ATOM 675 CA THR A 46 -8.831 -3.215 -0.549 1.00 0.00 C ATOM 676 C THR A 46 -8.192 -3.864 -1.780 1.00 0.00 C ATOM 677 O THR A 46 -8.791 -3.946 -2.833 1.00 0.00 O ATOM 678 CB THR A 46 -8.523 -1.714 -0.465 1.00 0.00 C ATOM 679 OG1 THR A 46 -9.441 -1.001 -1.280 1.00 0.00 O ATOM 680 CG2 THR A 46 -7.097 -1.441 -0.944 1.00 0.00 C ATOM 0 H THR A 46 -7.541 -3.263 1.144 1.00 0.00 H new ATOM 0 HA THR A 46 -9.906 -3.375 -0.635 1.00 0.00 H new ATOM 0 HB THR A 46 -8.617 -1.387 0.571 1.00 0.00 H new ATOM 0 HG1 THR A 46 -9.248 -0.042 -1.228 1.00 0.00 H new ATOM 0 HG21 THR A 46 -6.890 -0.373 -0.880 1.00 0.00 H new ATOM 0 HG22 THR A 46 -6.392 -1.986 -0.316 1.00 0.00 H new ATOM 0 HG23 THR A 46 -6.991 -1.770 -1.978 1.00 0.00 H new ATOM 688 N ILE A 47 -6.980 -4.337 -1.651 1.00 0.00 N ATOM 689 CA ILE A 47 -6.306 -4.987 -2.791 1.00 0.00 C ATOM 690 C ILE A 47 -7.021 -6.269 -3.194 1.00 0.00 C ATOM 691 O ILE A 47 -6.976 -6.686 -4.331 1.00 0.00 O ATOM 692 CB ILE A 47 -4.949 -5.353 -2.254 1.00 0.00 C ATOM 693 CG1 ILE A 47 -4.122 -4.087 -2.103 1.00 0.00 C ATOM 694 CG2 ILE A 47 -4.275 -6.307 -3.248 1.00 0.00 C ATOM 695 CD1 ILE A 47 -4.307 -3.476 -0.725 1.00 0.00 C ATOM 0 H ILE A 47 -6.431 -4.296 -0.792 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.281 -4.336 -3.665 1.00 0.00 H new ATOM 0 HB ILE A 47 -5.037 -5.840 -1.283 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -3.069 -4.315 -2.265 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -4.413 -3.365 -2.866 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -3.289 -6.584 -2.875 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -4.884 -7.203 -3.362 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -4.172 -5.813 -4.214 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.704 -2.572 -0.644 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.357 -3.226 -0.576 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -3.992 -4.191 0.035 1.00 0.00 H new ATOM 707 N GLN A 48 -7.615 -6.938 -2.255 1.00 0.00 N ATOM 708 CA GLN A 48 -8.252 -8.228 -2.581 1.00 0.00 C ATOM 709 C GLN A 48 -9.315 -8.594 -1.544 1.00 0.00 C ATOM 710 O GLN A 48 -9.715 -9.736 -1.443 1.00 0.00 O ATOM 711 CB GLN A 48 -7.085 -9.204 -2.490 1.00 0.00 C ATOM 712 CG GLN A 48 -6.911 -9.980 -3.794 1.00 0.00 C ATOM 713 CD GLN A 48 -5.810 -9.331 -4.645 1.00 0.00 C ATOM 714 OE1 GLN A 48 -6.093 -8.494 -5.478 1.00 0.00 O ATOM 715 NE2 GLN A 48 -4.555 -9.684 -4.482 1.00 0.00 N ATOM 0 H GLN A 48 -7.685 -6.646 -1.280 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.758 -8.223 -3.546 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -6.169 -8.659 -2.263 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -7.253 -9.901 -1.669 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -6.653 -11.017 -3.579 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.850 -9.994 -4.347 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -4.309 -10.386 -3.784 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -3.826 -9.256 -5.053 1.00 0.00 H new ATOM 724 N TYR A 49 -9.730 -7.663 -0.726 1.00 0.00 N ATOM 725 CA TYR A 49 -10.710 -8.032 0.339 1.00 0.00 C ATOM 726 C TYR A 49 -11.694 -6.889 0.601 1.00 0.00 C ATOM 727 O TYR A 49 -11.771 -5.937 -0.150 1.00 0.00 O ATOM 728 CB TYR A 49 -9.838 -8.312 1.586 1.00 0.00 C ATOM 729 CG TYR A 49 -8.482 -8.867 1.160 1.00 0.00 C ATOM 730 CD1 TYR A 49 -7.558 -8.037 0.503 1.00 0.00 C ATOM 731 CD2 TYR A 49 -8.167 -10.208 1.392 1.00 0.00 C ATOM 732 CE1 TYR A 49 -6.325 -8.539 0.070 1.00 0.00 C ATOM 733 CE2 TYR A 49 -6.935 -10.717 0.964 1.00 0.00 C ATOM 734 CZ TYR A 49 -6.020 -9.889 0.301 1.00 0.00 C ATOM 735 OH TYR A 49 -4.818 -10.407 -0.111 1.00 0.00 O ATOM 0 H TYR A 49 -9.442 -6.685 -0.746 1.00 0.00 H new ATOM 0 HA TYR A 49 -11.320 -8.891 0.060 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -9.701 -7.394 2.158 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -10.342 -9.023 2.240 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -7.802 -6.999 0.330 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -8.872 -10.850 1.900 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.619 -7.896 -0.435 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -6.689 -11.753 1.146 1.00 0.00 H new ATOM 0 HH TYR A 49 -4.295 -9.707 -0.554 1.00 0.00 H new