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 80:sc= -6.53! USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 GLN : amide:sc= -2.58 K(o=-2.6,f=-12!) USER MOD Single : A 17 MET CE :methyl -173:sc= -10! (180deg=-10.2!) USER MOD Single : A 19 SER OG : rot -55:sc= 0.312 USER MOD Single : A 20 MET CE :methyl 158:sc= -0.0532 (180deg=-0.776) USER MOD Single : A 23 SER OG : rot 180:sc= 0.249 USER MOD Single : A 30 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot -48:sc= -5.21! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.441 X(o=-0.44,f=-0.42) USER MOD Single : A 38 TYR OH : rot 15:sc= -2! USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 GLN : amide:sc= -2.16! K(o=-2.2!,f=0.23) USER MOD Single : A 49 TYR OH : rot 124:sc= -1.99! USER MOD ----------------------------------------------------------------- ATOM 124 N LEU A 10 6.802 4.525 2.139 1.00 0.00 N ATOM 125 CA LEU A 10 5.908 4.078 1.036 1.00 0.00 C ATOM 126 C LEU A 10 6.472 2.793 0.436 1.00 0.00 C ATOM 127 O LEU A 10 5.764 1.831 0.213 1.00 0.00 O ATOM 128 CB LEU A 10 5.922 5.216 0.008 1.00 0.00 C ATOM 129 CG LEU A 10 5.588 4.671 -1.384 1.00 0.00 C ATOM 130 CD1 LEU A 10 4.722 5.681 -2.135 1.00 0.00 C ATOM 131 CD2 LEU A 10 6.883 4.432 -2.163 1.00 0.00 C ATOM 0 HA LEU A 10 4.892 3.870 1.371 1.00 0.00 H new ATOM 0 HB2 LEU A 10 5.199 5.981 0.291 1.00 0.00 H new ATOM 0 HB3 LEU A 10 6.902 5.693 -0.005 1.00 0.00 H new ATOM 0 HG LEU A 10 5.045 3.731 -1.284 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.485 5.292 -3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 10 3.799 5.851 -1.582 1.00 0.00 H new ATOM 0 HD13 LEU A 10 5.264 6.622 -2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 10 6.645 4.044 -3.154 1.00 0.00 H new ATOM 0 HD22 LEU A 10 7.427 5.371 -2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 10 7.501 3.710 -1.629 1.00 0.00 H new ATOM 143 N ILE A 11 7.752 2.771 0.184 1.00 0.00 N ATOM 144 CA ILE A 11 8.374 1.552 -0.388 1.00 0.00 C ATOM 145 C ILE A 11 8.210 0.399 0.604 1.00 0.00 C ATOM 146 O ILE A 11 7.820 -0.693 0.239 1.00 0.00 O ATOM 147 CB ILE A 11 9.849 1.940 -0.606 1.00 0.00 C ATOM 148 CG1 ILE A 11 10.106 2.111 -2.106 1.00 0.00 C ATOM 149 CG2 ILE A 11 10.791 0.864 -0.056 1.00 0.00 C ATOM 150 CD1 ILE A 11 9.982 0.755 -2.803 1.00 0.00 C ATOM 0 H ILE A 11 8.392 3.548 0.351 1.00 0.00 H new ATOM 0 HA ILE A 11 7.923 1.217 -1.322 1.00 0.00 H new ATOM 0 HB ILE A 11 10.042 2.872 -0.076 1.00 0.00 H new ATOM 0 HG12 ILE A 11 9.391 2.816 -2.530 1.00 0.00 H new ATOM 0 HG13 ILE A 11 11.100 2.527 -2.270 1.00 0.00 H new ATOM 0 HG21 ILE A 11 11.825 1.165 -0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 11 10.618 0.741 1.013 1.00 0.00 H new ATOM 0 HG23 ILE A 11 10.601 -0.081 -0.565 1.00 0.00 H new ATOM 0 HD11 ILE A 11 10.165 0.877 -3.871 1.00 0.00 H new ATOM 0 HD12 ILE A 11 10.714 0.063 -2.386 1.00 0.00 H new ATOM 0 HD13 ILE A 11 8.979 0.358 -2.650 1.00 0.00 H new ATOM 162 N GLU A 12 8.485 0.631 1.860 1.00 0.00 N ATOM 163 CA GLU A 12 8.318 -0.457 2.850 1.00 0.00 C ATOM 164 C GLU A 12 6.965 -1.119 2.632 1.00 0.00 C ATOM 165 O GLU A 12 6.880 -2.274 2.266 1.00 0.00 O ATOM 166 CB GLU A 12 8.378 0.215 4.210 1.00 0.00 C ATOM 167 CG GLU A 12 9.554 -0.347 5.011 1.00 0.00 C ATOM 168 CD GLU A 12 10.006 0.685 6.046 1.00 0.00 C ATOM 169 OE1 GLU A 12 9.948 1.865 5.741 1.00 0.00 O ATOM 170 OE2 GLU A 12 10.401 0.277 7.127 1.00 0.00 O ATOM 0 H GLU A 12 8.815 1.520 2.235 1.00 0.00 H new ATOM 0 HA GLU A 12 9.083 -1.228 2.763 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.489 1.293 4.089 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.446 0.049 4.750 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.260 -1.272 5.508 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.379 -0.593 4.342 1.00 0.00 H new ATOM 177 N SER A 13 5.900 -0.390 2.820 1.00 0.00 N ATOM 178 CA SER A 13 4.572 -0.979 2.586 1.00 0.00 C ATOM 179 C SER A 13 4.563 -1.600 1.197 1.00 0.00 C ATOM 180 O SER A 13 4.207 -2.748 1.021 1.00 0.00 O ATOM 181 CB SER A 13 3.604 0.198 2.671 1.00 0.00 C ATOM 182 OG SER A 13 3.038 0.252 3.974 1.00 0.00 O ATOM 0 H SER A 13 5.901 0.584 3.124 1.00 0.00 H new ATOM 0 HA SER A 13 4.304 -1.759 3.299 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.126 1.129 2.451 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.817 0.090 1.925 1.00 0.00 H new ATOM 0 HG SER A 13 3.674 0.673 4.590 1.00 0.00 H new ATOM 188 N LEU A 14 4.970 -0.858 0.202 1.00 0.00 N ATOM 189 CA LEU A 14 4.994 -1.435 -1.168 1.00 0.00 C ATOM 190 C LEU A 14 5.731 -2.772 -1.144 1.00 0.00 C ATOM 191 O LEU A 14 5.375 -3.699 -1.843 1.00 0.00 O ATOM 192 CB LEU A 14 5.746 -0.426 -2.024 1.00 0.00 C ATOM 193 CG LEU A 14 4.884 -0.079 -3.233 1.00 0.00 C ATOM 194 CD1 LEU A 14 5.077 1.388 -3.587 1.00 0.00 C ATOM 195 CD2 LEU A 14 5.294 -0.955 -4.416 1.00 0.00 C ATOM 0 H LEU A 14 5.283 0.110 0.279 1.00 0.00 H new ATOM 0 HA LEU A 14 3.993 -1.618 -1.559 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.966 0.471 -1.446 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.701 -0.840 -2.346 1.00 0.00 H new ATOM 0 HG LEU A 14 3.834 -0.258 -2.999 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.461 1.638 -4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.783 2.008 -2.740 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.125 1.570 -3.823 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.679 -0.709 -5.282 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.343 -0.778 -4.654 1.00 0.00 H new ATOM 0 HD23 LEU A 14 5.153 -2.005 -4.158 1.00 0.00 H new ATOM 207 N SER A 15 6.756 -2.884 -0.339 1.00 0.00 N ATOM 208 CA SER A 15 7.500 -4.166 -0.276 1.00 0.00 C ATOM 209 C SER A 15 6.565 -5.284 0.177 1.00 0.00 C ATOM 210 O SER A 15 6.489 -6.329 -0.438 1.00 0.00 O ATOM 211 CB SER A 15 8.610 -3.936 0.750 1.00 0.00 C ATOM 212 OG SER A 15 9.853 -4.347 0.195 1.00 0.00 O ATOM 0 H SER A 15 7.104 -2.145 0.272 1.00 0.00 H new ATOM 0 HA SER A 15 7.906 -4.461 -1.244 1.00 0.00 H new ATOM 0 HB2 SER A 15 8.653 -2.883 1.027 1.00 0.00 H new ATOM 0 HB3 SER A 15 8.402 -4.497 1.661 1.00 0.00 H new ATOM 0 HG SER A 15 10.568 -4.200 0.849 1.00 0.00 H new ATOM 218 N GLN A 16 5.846 -5.077 1.248 1.00 0.00 N ATOM 219 CA GLN A 16 4.923 -6.125 1.725 1.00 0.00 C ATOM 220 C GLN A 16 3.812 -6.344 0.697 1.00 0.00 C ATOM 221 O GLN A 16 3.254 -7.417 0.590 1.00 0.00 O ATOM 222 CB GLN A 16 4.389 -5.583 3.057 1.00 0.00 C ATOM 223 CG GLN A 16 3.135 -4.733 2.833 1.00 0.00 C ATOM 224 CD GLN A 16 1.888 -5.588 3.064 1.00 0.00 C ATOM 225 OE1 GLN A 16 0.961 -5.553 2.279 1.00 0.00 O ATOM 226 NE2 GLN A 16 1.824 -6.359 4.114 1.00 0.00 N ATOM 0 H GLN A 16 5.864 -4.224 1.807 1.00 0.00 H new ATOM 0 HA GLN A 16 5.397 -7.097 1.859 1.00 0.00 H new ATOM 0 HB2 GLN A 16 4.158 -6.412 3.726 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.158 -4.984 3.546 1.00 0.00 H new ATOM 0 HG2 GLN A 16 3.135 -3.881 3.512 1.00 0.00 H new ATOM 0 HG3 GLN A 16 3.131 -4.333 1.819 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.602 -6.389 4.773 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.996 -6.932 4.276 1.00 0.00 H new ATOM 235 N MET A 17 3.501 -5.338 -0.072 1.00 0.00 N ATOM 236 CA MET A 17 2.454 -5.492 -1.100 1.00 0.00 C ATOM 237 C MET A 17 3.051 -6.210 -2.310 1.00 0.00 C ATOM 238 O MET A 17 2.346 -6.717 -3.158 1.00 0.00 O ATOM 239 CB MET A 17 2.056 -4.062 -1.454 1.00 0.00 C ATOM 240 CG MET A 17 1.363 -3.406 -0.261 1.00 0.00 C ATOM 241 SD MET A 17 1.929 -1.693 -0.109 1.00 0.00 S ATOM 242 CE MET A 17 0.762 -0.946 -1.269 1.00 0.00 C ATOM 0 H MET A 17 3.933 -4.415 -0.027 1.00 0.00 H new ATOM 0 HA MET A 17 1.596 -6.076 -0.766 1.00 0.00 H new ATOM 0 HB2 MET A 17 2.939 -3.488 -1.734 1.00 0.00 H new ATOM 0 HB3 MET A 17 1.390 -4.063 -2.317 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.281 -3.433 -0.394 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.586 -3.957 0.652 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.020 0.102 -1.420 1.00 0.00 H new ATOM 0 HE2 MET A 17 0.809 -1.473 -2.222 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.248 -1.016 -0.865 1.00 0.00 H new ATOM 252 N LEU A 18 4.355 -6.259 -2.391 1.00 0.00 N ATOM 253 CA LEU A 18 5.001 -6.948 -3.541 1.00 0.00 C ATOM 254 C LEU A 18 5.113 -8.444 -3.258 1.00 0.00 C ATOM 255 O LEU A 18 5.282 -9.247 -4.154 1.00 0.00 O ATOM 256 CB LEU A 18 6.387 -6.313 -3.659 1.00 0.00 C ATOM 257 CG LEU A 18 7.056 -6.790 -4.949 1.00 0.00 C ATOM 258 CD1 LEU A 18 7.484 -5.578 -5.781 1.00 0.00 C ATOM 259 CD2 LEU A 18 8.287 -7.629 -4.601 1.00 0.00 C ATOM 0 H LEU A 18 4.997 -5.852 -1.711 1.00 0.00 H new ATOM 0 HA LEU A 18 4.430 -6.842 -4.463 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.302 -5.226 -3.661 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.998 -6.584 -2.798 1.00 0.00 H new ATOM 0 HG LEU A 18 6.353 -7.394 -5.523 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.961 -5.918 -6.700 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.608 -4.978 -6.027 1.00 0.00 H new ATOM 0 HD13 LEU A 18 8.188 -4.974 -5.209 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.766 -7.970 -5.519 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.990 -7.024 -4.028 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.984 -8.491 -4.008 1.00 0.00 H new ATOM 271 N SER A 19 5.016 -8.825 -2.017 1.00 0.00 N ATOM 272 CA SER A 19 5.109 -10.273 -1.675 1.00 0.00 C ATOM 273 C SER A 19 3.841 -10.722 -0.944 1.00 0.00 C ATOM 274 O SER A 19 3.902 -11.349 0.096 1.00 0.00 O ATOM 275 CB SER A 19 6.325 -10.386 -0.756 1.00 0.00 C ATOM 276 OG SER A 19 6.594 -11.758 -0.496 1.00 0.00 O ATOM 0 H SER A 19 4.876 -8.199 -1.224 1.00 0.00 H new ATOM 0 HA SER A 19 5.208 -10.902 -2.560 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.191 -9.916 -1.221 1.00 0.00 H new ATOM 0 HB3 SER A 19 6.139 -9.857 0.179 1.00 0.00 H new ATOM 0 HG SER A 19 5.790 -12.186 -0.134 1.00 0.00 H new ATOM 282 N MET A 20 2.691 -10.397 -1.471 1.00 0.00 N ATOM 283 CA MET A 20 1.426 -10.797 -0.787 1.00 0.00 C ATOM 284 C MET A 20 0.358 -11.266 -1.784 1.00 0.00 C ATOM 285 O MET A 20 -0.574 -11.957 -1.426 1.00 0.00 O ATOM 286 CB MET A 20 0.975 -9.539 -0.060 1.00 0.00 C ATOM 287 CG MET A 20 -0.146 -9.872 0.927 1.00 0.00 C ATOM 288 SD MET A 20 0.386 -11.194 2.043 1.00 0.00 S ATOM 289 CE MET A 20 1.628 -10.238 2.946 1.00 0.00 C ATOM 0 H MET A 20 2.572 -9.875 -2.339 1.00 0.00 H new ATOM 0 HA MET A 20 1.581 -11.640 -0.114 1.00 0.00 H new ATOM 0 HB2 MET A 20 1.817 -9.095 0.471 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.627 -8.799 -0.781 1.00 0.00 H new ATOM 0 HG2 MET A 20 -0.412 -8.985 1.501 1.00 0.00 H new ATOM 0 HG3 MET A 20 -1.040 -10.180 0.385 1.00 0.00 H new ATOM 0 HE1 MET A 20 1.811 -10.702 3.915 1.00 0.00 H new ATOM 0 HE2 MET A 20 2.556 -10.215 2.374 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.267 -9.220 3.094 1.00 0.00 H new ATOM 299 N GLY A 21 0.470 -10.878 -3.018 1.00 0.00 N ATOM 300 CA GLY A 21 -0.543 -11.273 -4.021 1.00 0.00 C ATOM 301 C GLY A 21 -1.397 -10.053 -4.286 1.00 0.00 C ATOM 302 O GLY A 21 -2.583 -10.131 -4.542 1.00 0.00 O ATOM 0 H GLY A 21 1.229 -10.298 -3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.065 -11.616 -4.938 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.152 -12.098 -3.651 1.00 0.00 H new ATOM 306 N PHE A 22 -0.786 -8.918 -4.166 1.00 0.00 N ATOM 307 CA PHE A 22 -1.508 -7.645 -4.335 1.00 0.00 C ATOM 308 C PHE A 22 -1.508 -7.154 -5.771 1.00 0.00 C ATOM 309 O PHE A 22 -0.485 -7.003 -6.410 1.00 0.00 O ATOM 310 CB PHE A 22 -0.748 -6.695 -3.429 1.00 0.00 C ATOM 311 CG PHE A 22 -1.142 -6.972 -2.000 1.00 0.00 C ATOM 312 CD1 PHE A 22 -1.889 -8.118 -1.684 1.00 0.00 C ATOM 313 CD2 PHE A 22 -0.778 -6.077 -0.995 1.00 0.00 C ATOM 314 CE1 PHE A 22 -2.276 -8.360 -0.370 1.00 0.00 C ATOM 315 CE2 PHE A 22 -1.163 -6.323 0.326 1.00 0.00 C ATOM 316 CZ PHE A 22 -1.916 -7.466 0.636 1.00 0.00 C ATOM 0 H PHE A 22 0.207 -8.820 -3.953 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.565 -7.736 -4.085 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.326 -6.828 -3.558 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -0.975 -5.661 -3.690 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.164 -8.813 -2.463 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -0.201 -5.197 -1.236 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.855 -9.240 -0.130 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.881 -5.634 1.108 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.217 -7.653 1.656 1.00 0.00 H new ATOM 326 N SER A 23 -2.675 -6.896 -6.257 1.00 0.00 N ATOM 327 CA SER A 23 -2.839 -6.397 -7.637 1.00 0.00 C ATOM 328 C SER A 23 -2.262 -4.993 -7.770 1.00 0.00 C ATOM 329 O SER A 23 -1.308 -4.631 -7.117 1.00 0.00 O ATOM 330 CB SER A 23 -4.349 -6.341 -7.843 1.00 0.00 C ATOM 331 OG SER A 23 -4.636 -6.284 -9.234 1.00 0.00 O ATOM 0 H SER A 23 -3.548 -7.013 -5.742 1.00 0.00 H new ATOM 0 HA SER A 23 -2.329 -7.029 -8.363 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.820 -7.218 -7.399 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.763 -5.468 -7.339 1.00 0.00 H new ATOM 0 HG SER A 23 -5.606 -6.250 -9.367 1.00 0.00 H new ATOM 337 N ASP A 24 -2.856 -4.202 -8.613 1.00 0.00 N ATOM 338 CA ASP A 24 -2.373 -2.813 -8.806 1.00 0.00 C ATOM 339 C ASP A 24 -3.427 -2.009 -9.570 1.00 0.00 C ATOM 340 O ASP A 24 -3.123 -1.033 -10.224 1.00 0.00 O ATOM 341 CB ASP A 24 -1.088 -2.955 -9.619 1.00 0.00 C ATOM 342 CG ASP A 24 -0.485 -1.575 -9.879 1.00 0.00 C ATOM 343 OD1 ASP A 24 -0.023 -0.963 -8.929 1.00 0.00 O ATOM 344 OD2 ASP A 24 -0.495 -1.150 -11.023 1.00 0.00 O ATOM 0 H ASP A 24 -3.662 -4.461 -9.181 1.00 0.00 H new ATOM 0 HA ASP A 24 -2.193 -2.288 -7.868 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -0.374 -3.579 -9.081 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -1.298 -3.454 -10.565 1.00 0.00 H new ATOM 349 N GLU A 25 -4.671 -2.409 -9.485 1.00 0.00 N ATOM 350 CA GLU A 25 -5.741 -1.658 -10.200 1.00 0.00 C ATOM 351 C GLU A 25 -5.596 -0.173 -9.882 1.00 0.00 C ATOM 352 O GLU A 25 -5.339 0.204 -8.755 1.00 0.00 O ATOM 353 CB GLU A 25 -7.058 -2.213 -9.653 1.00 0.00 C ATOM 354 CG GLU A 25 -7.166 -1.908 -8.159 1.00 0.00 C ATOM 355 CD GLU A 25 -8.567 -2.271 -7.664 1.00 0.00 C ATOM 356 OE1 GLU A 25 -9.281 -2.930 -8.401 1.00 0.00 O ATOM 357 OE2 GLU A 25 -8.900 -1.885 -6.556 1.00 0.00 O ATOM 0 H GLU A 25 -4.988 -3.220 -8.953 1.00 0.00 H new ATOM 0 HA GLU A 25 -5.692 -1.769 -11.283 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.899 -1.770 -10.186 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -7.107 -3.289 -9.819 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -6.416 -2.474 -7.606 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -6.967 -0.852 -7.977 1.00 0.00 H new ATOM 364 N GLY A 26 -5.727 0.677 -10.860 1.00 0.00 N ATOM 365 CA GLY A 26 -5.557 2.128 -10.586 1.00 0.00 C ATOM 366 C GLY A 26 -4.164 2.338 -9.990 1.00 0.00 C ATOM 367 O GLY A 26 -3.882 3.342 -9.368 1.00 0.00 O ATOM 0 H GLY A 26 -5.942 0.433 -11.827 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -5.669 2.705 -11.504 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -6.324 2.477 -9.894 1.00 0.00 H new ATOM 371 N GLY A 27 -3.292 1.383 -10.183 1.00 0.00 N ATOM 372 CA GLY A 27 -1.914 1.493 -9.642 1.00 0.00 C ATOM 373 C GLY A 27 -1.960 1.848 -8.157 1.00 0.00 C ATOM 374 O GLY A 27 -1.446 2.869 -7.744 1.00 0.00 O ATOM 0 H GLY A 27 -3.483 0.524 -10.699 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.384 0.551 -9.782 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.360 2.256 -10.189 1.00 0.00 H new ATOM 378 N TRP A 28 -2.573 1.027 -7.340 1.00 0.00 N ATOM 379 CA TRP A 28 -2.635 1.354 -5.901 1.00 0.00 C ATOM 380 C TRP A 28 -1.458 0.745 -5.142 1.00 0.00 C ATOM 381 O TRP A 28 -1.052 1.262 -4.121 1.00 0.00 O ATOM 382 CB TRP A 28 -3.972 0.799 -5.416 1.00 0.00 C ATOM 383 CG TRP A 28 -3.968 -0.688 -5.319 1.00 0.00 C ATOM 384 CD1 TRP A 28 -4.741 -1.485 -6.069 1.00 0.00 C ATOM 385 CD2 TRP A 28 -3.233 -1.563 -4.428 1.00 0.00 C ATOM 386 NE1 TRP A 28 -4.511 -2.803 -5.721 1.00 0.00 N ATOM 387 CE2 TRP A 28 -3.592 -2.901 -4.713 1.00 0.00 C ATOM 388 CE3 TRP A 28 -2.296 -1.340 -3.422 1.00 0.00 C ATOM 389 CZ2 TRP A 28 -3.044 -3.970 -4.023 1.00 0.00 C ATOM 390 CZ3 TRP A 28 -1.751 -2.402 -2.726 1.00 0.00 C ATOM 391 CH2 TRP A 28 -2.117 -3.717 -3.016 1.00 0.00 C ATOM 0 H TRP A 28 -3.026 0.155 -7.613 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.566 2.428 -5.727 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -4.206 1.223 -4.440 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -4.762 1.114 -6.098 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -5.435 -1.150 -6.826 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.969 -3.601 -6.161 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.994 -0.331 -3.184 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -3.331 -4.983 -4.263 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.030 -2.211 -1.945 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -1.683 -4.535 -2.461 1.00 0.00 H new ATOM 402 N LEU A 29 -0.892 -0.331 -5.622 1.00 0.00 N ATOM 403 CA LEU A 29 0.269 -0.921 -4.894 1.00 0.00 C ATOM 404 C LEU A 29 1.220 0.201 -4.481 1.00 0.00 C ATOM 405 O LEU A 29 1.812 0.174 -3.421 1.00 0.00 O ATOM 406 CB LEU A 29 0.938 -1.876 -5.884 1.00 0.00 C ATOM 407 CG LEU A 29 0.991 -3.272 -5.260 1.00 0.00 C ATOM 408 CD1 LEU A 29 1.103 -4.332 -6.349 1.00 0.00 C ATOM 409 CD2 LEU A 29 2.207 -3.378 -4.346 1.00 0.00 C ATOM 0 H LEU A 29 -1.177 -0.819 -6.471 1.00 0.00 H new ATOM 0 HA LEU A 29 -0.026 -1.451 -3.988 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.380 -1.902 -6.820 1.00 0.00 H new ATOM 0 HB3 LEU A 29 1.944 -1.530 -6.122 1.00 0.00 H new ATOM 0 HG LEU A 29 0.077 -3.433 -4.688 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.140 -5.321 -5.892 1.00 0.00 H new ATOM 0 HD12 LEU A 29 0.237 -4.269 -7.008 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.012 -4.165 -6.927 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.243 -4.373 -3.902 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.114 -3.206 -4.926 1.00 0.00 H new ATOM 0 HD23 LEU A 29 2.134 -2.631 -3.556 1.00 0.00 H new ATOM 421 N THR A 30 1.348 1.201 -5.307 1.00 0.00 N ATOM 422 CA THR A 30 2.234 2.347 -4.966 1.00 0.00 C ATOM 423 C THR A 30 1.394 3.537 -4.487 1.00 0.00 C ATOM 424 O THR A 30 1.885 4.424 -3.817 1.00 0.00 O ATOM 425 CB THR A 30 2.961 2.686 -6.268 1.00 0.00 C ATOM 426 OG1 THR A 30 3.646 1.532 -6.740 1.00 0.00 O ATOM 427 CG2 THR A 30 3.960 3.819 -6.015 1.00 0.00 C ATOM 0 H THR A 30 0.875 1.274 -6.208 1.00 0.00 H new ATOM 0 HA THR A 30 2.932 2.109 -4.163 1.00 0.00 H new ATOM 0 HB THR A 30 2.239 3.007 -7.019 1.00 0.00 H new ATOM 0 HG1 THR A 30 4.111 1.747 -7.575 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.478 4.061 -6.943 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.428 4.700 -5.656 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.686 3.504 -5.265 1.00 0.00 H new ATOM 435 N ARG A 31 0.134 3.569 -4.838 1.00 0.00 N ATOM 436 CA ARG A 31 -0.731 4.711 -4.417 1.00 0.00 C ATOM 437 C ARG A 31 -1.604 4.340 -3.211 1.00 0.00 C ATOM 438 O ARG A 31 -1.690 5.085 -2.258 1.00 0.00 O ATOM 439 CB ARG A 31 -1.605 5.014 -5.635 1.00 0.00 C ATOM 440 CG ARG A 31 -2.236 6.399 -5.482 1.00 0.00 C ATOM 441 CD ARG A 31 -2.353 7.063 -6.856 1.00 0.00 C ATOM 442 NE ARG A 31 -3.523 6.406 -7.503 1.00 0.00 N ATOM 443 CZ ARG A 31 -4.577 7.110 -7.815 1.00 0.00 C ATOM 444 NH1 ARG A 31 -4.601 7.792 -8.927 1.00 0.00 N ATOM 445 NH2 ARG A 31 -5.607 7.131 -7.013 1.00 0.00 N ATOM 0 H ARG A 31 -0.332 2.855 -5.397 1.00 0.00 H new ATOM 0 HA ARG A 31 -0.135 5.569 -4.107 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.005 4.975 -6.544 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.383 4.257 -5.734 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -3.221 6.313 -5.023 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.629 7.015 -4.819 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -2.506 8.138 -6.763 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -1.445 6.919 -7.442 1.00 0.00 H new ATOM 0 HE ARG A 31 -3.500 5.406 -7.702 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -3.796 7.775 -9.553 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -5.425 8.342 -9.170 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -5.587 6.598 -6.144 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -6.431 7.681 -7.256 1.00 0.00 H new ATOM 459 N LEU A 32 -2.262 3.203 -3.254 1.00 0.00 N ATOM 460 CA LEU A 32 -3.144 2.791 -2.118 1.00 0.00 C ATOM 461 C LEU A 32 -2.514 3.219 -0.791 1.00 0.00 C ATOM 462 O LEU A 32 -3.032 4.060 -0.082 1.00 0.00 O ATOM 463 CB LEU A 32 -3.220 1.275 -2.183 1.00 0.00 C ATOM 464 CG LEU A 32 -4.563 0.809 -1.615 1.00 0.00 C ATOM 465 CD1 LEU A 32 -5.125 -0.322 -2.479 1.00 0.00 C ATOM 466 CD2 LEU A 32 -4.361 0.299 -0.188 1.00 0.00 C ATOM 0 H LEU A 32 -2.224 2.543 -4.030 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.130 3.250 -2.186 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.112 0.938 -3.214 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.400 0.834 -1.616 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.262 1.645 -1.613 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.081 -0.651 -2.071 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.269 0.036 -3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.426 -1.158 -2.484 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -5.316 -0.033 0.218 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.660 -0.536 -0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.963 1.102 0.432 1.00 0.00 H new ATOM 478 N LEU A 33 -1.377 2.656 -0.465 1.00 0.00 N ATOM 479 CA LEU A 33 -0.684 3.036 0.794 1.00 0.00 C ATOM 480 C LEU A 33 -0.528 4.558 0.830 1.00 0.00 C ATOM 481 O LEU A 33 -0.703 5.187 1.853 1.00 0.00 O ATOM 482 CB LEU A 33 0.662 2.282 0.725 1.00 0.00 C ATOM 483 CG LEU A 33 1.782 3.149 0.141 1.00 0.00 C ATOM 484 CD1 LEU A 33 3.130 2.629 0.642 1.00 0.00 C ATOM 485 CD2 LEU A 33 1.748 3.040 -1.374 1.00 0.00 C ATOM 0 H LEU A 33 -0.901 1.947 -1.022 1.00 0.00 H new ATOM 0 HA LEU A 33 -1.218 2.772 1.707 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.944 1.953 1.725 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.544 1.386 0.116 1.00 0.00 H new ATOM 0 HG LEU A 33 1.646 4.186 0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.932 3.242 0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.158 2.679 1.731 1.00 0.00 H new ATOM 0 HD13 LEU A 33 3.263 1.595 0.323 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.541 3.654 -1.801 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.895 2.001 -1.667 1.00 0.00 H new ATOM 0 HD23 LEU A 33 0.783 3.388 -1.742 1.00 0.00 H new ATOM 497 N GLN A 34 -0.223 5.155 -0.288 1.00 0.00 N ATOM 498 CA GLN A 34 -0.080 6.626 -0.329 1.00 0.00 C ATOM 499 C GLN A 34 -1.447 7.286 -0.126 1.00 0.00 C ATOM 500 O GLN A 34 -1.555 8.365 0.421 1.00 0.00 O ATOM 501 CB GLN A 34 0.451 6.921 -1.730 1.00 0.00 C ATOM 502 CG GLN A 34 1.977 6.963 -1.699 1.00 0.00 C ATOM 503 CD GLN A 34 2.465 8.290 -2.282 1.00 0.00 C ATOM 504 OE1 GLN A 34 3.008 9.115 -1.575 1.00 0.00 O ATOM 505 NE2 GLN A 34 2.292 8.532 -3.553 1.00 0.00 N ATOM 0 H GLN A 34 -0.067 4.680 -1.177 1.00 0.00 H new ATOM 0 HA GLN A 34 0.580 7.007 0.450 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.112 6.155 -2.427 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.058 7.873 -2.086 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.333 6.851 -0.675 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.386 6.130 -2.272 1.00 0.00 H new ATOM 0 HE21 GLN A 34 1.836 7.839 -4.147 1.00 0.00 H new ATOM 0 HE22 GLN A 34 2.613 9.414 -3.953 1.00 0.00 H new ATOM 514 N THR A 35 -2.491 6.643 -0.580 1.00 0.00 N ATOM 515 CA THR A 35 -3.853 7.219 -0.438 1.00 0.00 C ATOM 516 C THR A 35 -4.312 7.208 1.023 1.00 0.00 C ATOM 517 O THR A 35 -5.234 7.910 1.392 1.00 0.00 O ATOM 518 CB THR A 35 -4.757 6.324 -1.282 1.00 0.00 C ATOM 519 OG1 THR A 35 -3.976 5.357 -1.971 1.00 0.00 O ATOM 520 CG2 THR A 35 -5.524 7.178 -2.292 1.00 0.00 C ATOM 0 H THR A 35 -2.454 5.737 -1.046 1.00 0.00 H new ATOM 0 HA THR A 35 -3.879 8.259 -0.762 1.00 0.00 H new ATOM 0 HB THR A 35 -5.463 5.812 -0.628 1.00 0.00 H new ATOM 0 HG1 THR A 35 -3.219 5.800 -2.409 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.169 6.538 -2.894 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.133 7.910 -1.761 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.818 7.695 -2.942 1.00 0.00 H new ATOM 528 N LYS A 36 -3.697 6.416 1.858 1.00 0.00 N ATOM 529 CA LYS A 36 -4.134 6.374 3.285 1.00 0.00 C ATOM 530 C LYS A 36 -2.956 6.071 4.219 1.00 0.00 C ATOM 531 O LYS A 36 -2.931 5.059 4.890 1.00 0.00 O ATOM 532 CB LYS A 36 -5.164 5.246 3.338 1.00 0.00 C ATOM 533 CG LYS A 36 -5.924 5.307 4.664 1.00 0.00 C ATOM 534 CD LYS A 36 -7.207 4.480 4.553 1.00 0.00 C ATOM 535 CE LYS A 36 -8.411 5.349 4.926 1.00 0.00 C ATOM 536 NZ LYS A 36 -9.574 4.419 4.913 1.00 0.00 N ATOM 0 H LYS A 36 -2.919 5.802 1.619 1.00 0.00 H new ATOM 0 HA LYS A 36 -4.542 7.330 3.614 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.860 5.336 2.504 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.667 4.281 3.236 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -5.300 4.924 5.471 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -6.165 6.341 4.911 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -7.320 4.100 3.538 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -7.152 3.614 5.213 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -8.280 5.804 5.908 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -8.547 6.162 4.213 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -10.439 4.941 5.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -9.678 4.006 3.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.419 3.659 5.606 1.00 0.00 H new ATOM 550 N ASN A 37 -1.991 6.952 4.280 1.00 0.00 N ATOM 551 CA ASN A 37 -0.819 6.734 5.182 1.00 0.00 C ATOM 552 C ASN A 37 -0.424 5.252 5.227 1.00 0.00 C ATOM 553 O ASN A 37 -0.481 4.618 6.261 1.00 0.00 O ATOM 554 CB ASN A 37 -1.296 7.202 6.556 1.00 0.00 C ATOM 555 CG ASN A 37 -0.172 7.026 7.579 1.00 0.00 C ATOM 556 OD1 ASN A 37 -0.362 6.409 8.609 1.00 0.00 O ATOM 557 ND2 ASN A 37 1.001 7.545 7.335 1.00 0.00 N ATOM 0 H ASN A 37 -1.964 7.818 3.741 1.00 0.00 H new ATOM 0 HA ASN A 37 0.064 7.275 4.840 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -1.598 8.248 6.510 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.172 6.630 6.862 1.00 0.00 H new ATOM 0 HD21 ASN A 37 1.758 7.433 8.009 1.00 0.00 H new ATOM 0 HD22 ASN A 37 1.160 8.063 6.471 1.00 0.00 H new ATOM 564 N TYR A 38 -0.022 4.704 4.114 1.00 0.00 N ATOM 565 CA TYR A 38 0.381 3.267 4.082 1.00 0.00 C ATOM 566 C TYR A 38 -0.557 2.421 4.945 1.00 0.00 C ATOM 567 O TYR A 38 -0.138 1.726 5.849 1.00 0.00 O ATOM 568 CB TYR A 38 1.812 3.250 4.618 1.00 0.00 C ATOM 569 CG TYR A 38 2.618 4.300 3.891 1.00 0.00 C ATOM 570 CD1 TYR A 38 2.199 4.723 2.632 1.00 0.00 C ATOM 571 CD2 TYR A 38 3.766 4.856 4.470 1.00 0.00 C ATOM 572 CE1 TYR A 38 2.915 5.694 1.940 1.00 0.00 C ATOM 573 CE2 TYR A 38 4.487 5.838 3.779 1.00 0.00 C ATOM 574 CZ TYR A 38 4.063 6.257 2.512 1.00 0.00 C ATOM 575 OH TYR A 38 4.769 7.231 1.837 1.00 0.00 O ATOM 0 H TYR A 38 0.046 5.191 3.220 1.00 0.00 H new ATOM 0 HA TYR A 38 0.324 2.841 3.080 1.00 0.00 H new ATOM 0 HB2 TYR A 38 1.816 3.447 5.690 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.257 2.266 4.473 1.00 0.00 H new ATOM 0 HD1 TYR A 38 1.312 4.294 2.190 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.094 4.529 5.446 1.00 0.00 H new ATOM 0 HE1 TYR A 38 2.586 6.014 0.962 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.370 6.272 4.224 1.00 0.00 H new ATOM 0 HH TYR A 38 4.222 7.582 1.103 1.00 0.00 H new ATOM 585 N ASP A 39 -1.826 2.472 4.649 1.00 0.00 N ATOM 586 CA ASP A 39 -2.818 1.665 5.422 1.00 0.00 C ATOM 587 C ASP A 39 -2.858 0.238 4.880 1.00 0.00 C ATOM 588 O ASP A 39 -3.759 -0.516 5.179 1.00 0.00 O ATOM 589 CB ASP A 39 -4.161 2.358 5.189 1.00 0.00 C ATOM 590 CG ASP A 39 -4.826 2.649 6.537 1.00 0.00 C ATOM 591 OD1 ASP A 39 -4.115 3.004 7.462 1.00 0.00 O ATOM 592 OD2 ASP A 39 -6.036 2.513 6.620 1.00 0.00 O ATOM 0 H ASP A 39 -2.223 3.041 3.901 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.569 1.604 6.481 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -4.012 3.286 4.637 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -4.808 1.726 4.581 1.00 0.00 H new ATOM 597 N ILE A 40 -1.893 -0.145 4.083 1.00 0.00 N ATOM 598 CA ILE A 40 -1.908 -1.530 3.534 1.00 0.00 C ATOM 599 C ILE A 40 -2.188 -2.536 4.648 1.00 0.00 C ATOM 600 O ILE A 40 -2.620 -3.631 4.387 1.00 0.00 O ATOM 601 CB ILE A 40 -0.536 -1.772 2.906 1.00 0.00 C ATOM 602 CG1 ILE A 40 0.557 -1.117 3.749 1.00 0.00 C ATOM 603 CG2 ILE A 40 -0.514 -1.184 1.495 1.00 0.00 C ATOM 604 CD1 ILE A 40 1.813 -1.984 3.686 1.00 0.00 C ATOM 0 H ILE A 40 -1.106 0.435 3.793 1.00 0.00 H new ATOM 0 HA ILE A 40 -2.694 -1.652 2.789 1.00 0.00 H new ATOM 0 HB ILE A 40 -0.350 -2.845 2.862 1.00 0.00 H new ATOM 0 HG12 ILE A 40 0.771 -0.115 3.377 1.00 0.00 H new ATOM 0 HG13 ILE A 40 0.224 -1.009 4.781 1.00 0.00 H new ATOM 0 HG21 ILE A 40 0.464 -1.355 1.045 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -1.282 -1.664 0.889 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -0.708 -0.113 1.544 1.00 0.00 H new ATOM 0 HD11 ILE A 40 2.601 -1.527 4.284 1.00 0.00 H new ATOM 0 HD12 ILE A 40 1.590 -2.977 4.077 1.00 0.00 H new ATOM 0 HD13 ILE A 40 2.145 -2.068 2.651 1.00 0.00 H new ATOM 616 N GLY A 41 -1.972 -2.176 5.887 1.00 0.00 N ATOM 617 CA GLY A 41 -2.278 -3.133 6.990 1.00 0.00 C ATOM 618 C GLY A 41 -3.799 -3.249 7.081 1.00 0.00 C ATOM 619 O GLY A 41 -4.370 -4.307 6.914 1.00 0.00 O ATOM 0 H GLY A 41 -1.601 -1.272 6.180 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -1.830 -4.106 6.790 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -1.862 -2.778 7.933 1.00 0.00 H new ATOM 623 N ALA A 42 -4.460 -2.148 7.300 1.00 0.00 N ATOM 624 CA ALA A 42 -5.940 -2.162 7.345 1.00 0.00 C ATOM 625 C ALA A 42 -6.436 -2.400 5.931 1.00 0.00 C ATOM 626 O ALA A 42 -7.409 -3.093 5.703 1.00 0.00 O ATOM 627 CB ALA A 42 -6.327 -0.767 7.837 1.00 0.00 C ATOM 0 H ALA A 42 -4.032 -1.235 7.450 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.362 -2.932 7.990 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -7.413 -0.691 7.899 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.894 -0.596 8.823 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.951 -0.018 7.140 1.00 0.00 H new ATOM 633 N ALA A 43 -5.741 -1.860 4.974 1.00 0.00 N ATOM 634 CA ALA A 43 -6.134 -2.087 3.570 1.00 0.00 C ATOM 635 C ALA A 43 -5.803 -3.535 3.225 1.00 0.00 C ATOM 636 O ALA A 43 -6.388 -4.117 2.348 1.00 0.00 O ATOM 637 CB ALA A 43 -5.297 -1.112 2.744 1.00 0.00 C ATOM 0 H ALA A 43 -4.918 -1.272 5.108 1.00 0.00 H new ATOM 0 HA ALA A 43 -7.195 -1.925 3.380 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -5.540 -1.228 1.688 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -5.515 -0.091 3.056 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -4.238 -1.321 2.898 1.00 0.00 H new ATOM 643 N LEU A 44 -4.884 -4.136 3.940 1.00 0.00 N ATOM 644 CA LEU A 44 -4.561 -5.562 3.658 1.00 0.00 C ATOM 645 C LEU A 44 -5.871 -6.325 3.586 1.00 0.00 C ATOM 646 O LEU A 44 -5.995 -7.335 2.923 1.00 0.00 O ATOM 647 CB LEU A 44 -3.731 -6.049 4.843 1.00 0.00 C ATOM 648 CG LEU A 44 -2.579 -6.931 4.357 1.00 0.00 C ATOM 649 CD1 LEU A 44 -3.150 -8.178 3.688 1.00 0.00 C ATOM 650 CD2 LEU A 44 -1.710 -6.158 3.356 1.00 0.00 C ATOM 0 H LEU A 44 -4.352 -3.705 4.696 1.00 0.00 H new ATOM 0 HA LEU A 44 -4.016 -5.700 2.724 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.337 -5.196 5.395 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.362 -6.610 5.532 1.00 0.00 H new ATOM 0 HG LEU A 44 -1.962 -7.220 5.208 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.333 -8.810 3.340 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.756 -8.731 4.406 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.769 -7.885 2.840 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -0.893 -6.794 3.016 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.317 -5.860 2.501 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -1.302 -5.270 3.838 1.00 0.00 H new ATOM 662 N ASP A 45 -6.857 -5.823 4.270 1.00 0.00 N ATOM 663 CA ASP A 45 -8.183 -6.476 4.262 1.00 0.00 C ATOM 664 C ASP A 45 -8.863 -6.199 2.920 1.00 0.00 C ATOM 665 O ASP A 45 -9.642 -6.987 2.421 1.00 0.00 O ATOM 666 CB ASP A 45 -8.914 -5.845 5.471 1.00 0.00 C ATOM 667 CG ASP A 45 -10.196 -5.127 5.028 1.00 0.00 C ATOM 668 OD1 ASP A 45 -10.088 -4.186 4.260 1.00 0.00 O ATOM 669 OD2 ASP A 45 -11.260 -5.532 5.467 1.00 0.00 O ATOM 0 H ASP A 45 -6.796 -4.979 4.839 1.00 0.00 H new ATOM 0 HA ASP A 45 -8.162 -7.562 4.357 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -9.160 -6.620 6.196 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.252 -5.138 5.972 1.00 0.00 H new ATOM 674 N THR A 46 -8.524 -5.100 2.325 1.00 0.00 N ATOM 675 CA THR A 46 -9.076 -4.749 1.000 1.00 0.00 C ATOM 676 C THR A 46 -8.051 -5.127 -0.060 1.00 0.00 C ATOM 677 O THR A 46 -8.355 -5.227 -1.232 1.00 0.00 O ATOM 678 CB THR A 46 -9.317 -3.225 1.053 1.00 0.00 C ATOM 679 OG1 THR A 46 -10.699 -2.961 0.867 1.00 0.00 O ATOM 680 CG2 THR A 46 -8.509 -2.492 -0.038 1.00 0.00 C ATOM 0 H THR A 46 -7.873 -4.416 2.710 1.00 0.00 H new ATOM 0 HA THR A 46 -10.002 -5.270 0.756 1.00 0.00 H new ATOM 0 HB THR A 46 -8.989 -2.861 2.027 1.00 0.00 H new ATOM 0 HG1 THR A 46 -10.855 -1.994 0.902 1.00 0.00 H new ATOM 0 HG21 THR A 46 -8.700 -1.421 0.026 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.445 -2.680 0.109 1.00 0.00 H new ATOM 0 HG23 THR A 46 -8.810 -2.857 -1.020 1.00 0.00 H new ATOM 688 N ILE A 47 -6.836 -5.330 0.357 1.00 0.00 N ATOM 689 CA ILE A 47 -5.777 -5.704 -0.591 1.00 0.00 C ATOM 690 C ILE A 47 -5.592 -7.220 -0.563 1.00 0.00 C ATOM 691 O ILE A 47 -5.089 -7.807 -1.499 1.00 0.00 O ATOM 692 CB ILE A 47 -4.535 -4.978 -0.101 1.00 0.00 C ATOM 693 CG1 ILE A 47 -4.807 -3.474 -0.068 1.00 0.00 C ATOM 694 CG2 ILE A 47 -3.407 -5.260 -1.067 1.00 0.00 C ATOM 695 CD1 ILE A 47 -3.490 -2.711 0.093 1.00 0.00 C ATOM 0 H ILE A 47 -6.536 -5.250 1.329 1.00 0.00 H new ATOM 0 HA ILE A 47 -6.005 -5.432 -1.622 1.00 0.00 H new ATOM 0 HB ILE A 47 -4.270 -5.318 0.900 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.306 -3.166 -0.986 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.479 -3.235 0.756 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -2.505 -4.747 -0.733 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -3.221 -6.333 -1.106 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -3.681 -4.903 -2.060 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.691 -1.640 0.116 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -3.008 -3.010 1.024 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -2.832 -2.939 -0.746 1.00 0.00 H new ATOM 707 N GLN A 48 -6.046 -7.876 0.480 1.00 0.00 N ATOM 708 CA GLN A 48 -5.937 -9.346 0.501 1.00 0.00 C ATOM 709 C GLN A 48 -7.225 -9.947 -0.060 1.00 0.00 C ATOM 710 O GLN A 48 -7.315 -11.137 -0.285 1.00 0.00 O ATOM 711 CB GLN A 48 -5.736 -9.750 1.949 1.00 0.00 C ATOM 712 CG GLN A 48 -5.270 -11.208 2.000 1.00 0.00 C ATOM 713 CD GLN A 48 -3.755 -11.280 1.773 1.00 0.00 C ATOM 714 OE1 GLN A 48 -2.990 -11.236 2.716 1.00 0.00 O ATOM 715 NE2 GLN A 48 -3.281 -11.387 0.556 1.00 0.00 N ATOM 0 H GLN A 48 -6.479 -7.453 1.301 1.00 0.00 H new ATOM 0 HA GLN A 48 -5.106 -9.704 -0.107 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -4.998 -9.102 2.422 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -6.666 -9.632 2.505 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.523 -11.646 2.965 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -5.789 -11.791 1.239 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -3.920 -11.424 -0.239 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -2.274 -11.433 0.403 1.00 0.00 H new ATOM 724 N TYR A 49 -8.216 -9.110 -0.292 1.00 0.00 N ATOM 725 CA TYR A 49 -9.517 -9.576 -0.854 1.00 0.00 C ATOM 726 C TYR A 49 -9.351 -10.858 -1.676 1.00 0.00 C ATOM 727 O TYR A 49 -8.447 -10.980 -2.478 1.00 0.00 O ATOM 728 CB TYR A 49 -9.946 -8.425 -1.758 1.00 0.00 C ATOM 729 CG TYR A 49 -8.877 -8.191 -2.804 1.00 0.00 C ATOM 730 CD1 TYR A 49 -7.726 -7.480 -2.464 1.00 0.00 C ATOM 731 CD2 TYR A 49 -9.030 -8.694 -4.101 1.00 0.00 C ATOM 732 CE1 TYR A 49 -6.720 -7.265 -3.413 1.00 0.00 C ATOM 733 CE2 TYR A 49 -8.027 -8.478 -5.057 1.00 0.00 C ATOM 734 CZ TYR A 49 -6.872 -7.764 -4.711 1.00 0.00 C ATOM 735 OH TYR A 49 -5.884 -7.556 -5.651 1.00 0.00 O ATOM 0 H TYR A 49 -8.170 -8.107 -0.110 1.00 0.00 H new ATOM 0 HA TYR A 49 -10.241 -9.814 -0.075 1.00 0.00 H new ATOM 0 HB2 TYR A 49 -10.897 -8.658 -2.238 1.00 0.00 H new ATOM 0 HB3 TYR A 49 -10.099 -7.521 -1.169 1.00 0.00 H new ATOM 0 HD1 TYR A 49 -7.610 -7.093 -1.462 1.00 0.00 H new ATOM 0 HD2 TYR A 49 -9.919 -9.248 -4.365 1.00 0.00 H new ATOM 0 HE1 TYR A 49 -5.830 -6.716 -3.144 1.00 0.00 H new ATOM 0 HE2 TYR A 49 -8.145 -8.862 -6.060 1.00 0.00 H new ATOM 0 HH TYR A 49 -5.589 -8.418 -6.012 1.00 0.00 H new