USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 329 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 150:sc= -0.343 USER MOD Single : A 14 GLN : amide:sc= -0.461 X(o=-0.46,f=-0.089) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -139:sc= 0.207 (180deg=-1.19) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -1.12 X(o=-1.1,f=-1.2!) USER MOD Single : A 26 ASN : amide:sc= -0.0602 X(o=-0.06,f=-0.38) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ -123:sc= 0.55 (180deg=-0.416) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0179 USER MOD Single : A 39 LYS NZ :NH3+ 155:sc= -1.41 (180deg=-2.12!) USER MOD Single : A 42 SER OG : rot -15:sc= 0.891 USER MOD Single : A 45 GLN :FLIP amide:sc= -0.116 F(o=-2.9!,f=-0.12) USER MOD Single : A 48 GLN : amide:sc= -1.52 K(o=-1.5,f=-3) USER MOD ----------------------------------------------------------------- ATOM 150 N TRP A 9 -11.131 -0.832 -10.092 1.00 0.00 N ATOM 151 CA TRP A 9 -9.890 -0.499 -9.421 1.00 0.00 C ATOM 152 C TRP A 9 -8.979 -1.712 -9.371 1.00 0.00 C ATOM 153 O TRP A 9 -9.297 -2.763 -9.929 1.00 0.00 O ATOM 154 CB TRP A 9 -10.160 -0.009 -7.999 1.00 0.00 C ATOM 155 CG TRP A 9 -11.090 -0.885 -7.215 1.00 0.00 C ATOM 156 CD1 TRP A 9 -11.505 -2.144 -7.541 1.00 0.00 C ATOM 157 CD2 TRP A 9 -11.711 -0.566 -5.967 1.00 0.00 C ATOM 158 NE1 TRP A 9 -12.341 -2.629 -6.567 1.00 0.00 N ATOM 159 CE2 TRP A 9 -12.484 -1.678 -5.590 1.00 0.00 C ATOM 160 CE3 TRP A 9 -11.685 0.554 -5.128 1.00 0.00 C ATOM 161 CZ2 TRP A 9 -13.225 -1.704 -4.412 1.00 0.00 C ATOM 162 CZ3 TRP A 9 -12.422 0.527 -3.959 1.00 0.00 C ATOM 163 CH2 TRP A 9 -13.181 -0.597 -3.610 1.00 0.00 C ATOM 0 HA TRP A 9 -9.403 0.298 -9.984 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -9.212 0.065 -7.466 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -10.579 0.996 -8.046 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -11.218 -2.679 -8.434 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -12.784 -3.548 -6.569 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -11.100 1.423 -5.389 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -13.814 -2.568 -4.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.412 1.386 -3.305 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.743 -0.590 -2.688 1.00 0.00 H new ATOM 174 N CYS A 10 -7.849 -1.562 -8.702 1.00 0.00 N ATOM 175 CA CYS A 10 -6.907 -2.652 -8.565 1.00 0.00 C ATOM 176 C CYS A 10 -6.779 -3.052 -7.104 1.00 0.00 C ATOM 177 O CYS A 10 -5.747 -2.832 -6.468 1.00 0.00 O ATOM 178 CB CYS A 10 -5.553 -2.265 -9.148 1.00 0.00 C ATOM 179 SG CYS A 10 -5.499 -0.592 -9.868 1.00 0.00 S ATOM 0 H CYS A 10 -7.564 -0.695 -8.246 1.00 0.00 H new ATOM 0 HA CYS A 10 -7.278 -3.511 -9.124 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.799 -2.335 -8.364 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.281 -2.988 -9.917 1.00 0.00 H new ATOM 184 N ALA A 11 -7.853 -3.636 -6.584 1.00 0.00 N ATOM 185 CA ALA A 11 -7.902 -4.086 -5.202 1.00 0.00 C ATOM 186 C ALA A 11 -6.704 -4.969 -4.868 1.00 0.00 C ATOM 187 O ALA A 11 -6.380 -5.181 -3.700 1.00 0.00 O ATOM 188 CB ALA A 11 -9.196 -4.842 -4.946 1.00 0.00 C ATOM 0 H ALA A 11 -8.710 -3.809 -7.109 1.00 0.00 H new ATOM 0 HA ALA A 11 -7.865 -3.208 -4.557 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -9.224 -5.175 -3.909 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.045 -4.186 -5.139 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.248 -5.708 -5.606 1.00 0.00 H new ATOM 194 N VAL A 12 -6.056 -5.484 -5.908 1.00 0.00 N ATOM 195 CA VAL A 12 -4.893 -6.345 -5.738 1.00 0.00 C ATOM 196 C VAL A 12 -3.607 -5.533 -5.823 1.00 0.00 C ATOM 197 O VAL A 12 -2.663 -5.760 -5.067 1.00 0.00 O ATOM 198 CB VAL A 12 -4.858 -7.459 -6.801 1.00 0.00 C ATOM 199 CG1 VAL A 12 -3.734 -8.442 -6.511 1.00 0.00 C ATOM 200 CG2 VAL A 12 -6.199 -8.174 -6.870 1.00 0.00 C ATOM 0 H VAL A 12 -6.318 -5.319 -6.880 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.972 -6.803 -4.752 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.666 -7.002 -7.772 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.726 -9.221 -7.273 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.779 -7.916 -6.520 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.890 -8.894 -5.532 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -6.155 -8.958 -7.626 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.425 -8.618 -5.900 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.979 -7.460 -7.133 1.00 0.00 H new ATOM 210 N SER A 13 -3.582 -4.584 -6.755 1.00 0.00 N ATOM 211 CA SER A 13 -2.419 -3.727 -6.946 1.00 0.00 C ATOM 212 C SER A 13 -2.576 -2.427 -6.165 1.00 0.00 C ATOM 213 O SER A 13 -3.065 -1.428 -6.692 1.00 0.00 O ATOM 214 CB SER A 13 -2.222 -3.427 -8.431 1.00 0.00 C ATOM 215 OG SER A 13 -2.053 -4.621 -9.175 1.00 0.00 O ATOM 0 H SER A 13 -4.356 -4.390 -7.390 1.00 0.00 H new ATOM 0 HA SER A 13 -1.540 -4.252 -6.572 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.083 -2.877 -8.811 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.350 -2.786 -8.563 1.00 0.00 H new ATOM 0 HG SER A 13 -2.398 -4.492 -10.083 1.00 0.00 H new ATOM 221 N GLN A 14 -2.157 -2.451 -4.906 1.00 0.00 N ATOM 222 CA GLN A 14 -2.254 -1.281 -4.041 1.00 0.00 C ATOM 223 C GLN A 14 -1.433 -0.120 -4.599 1.00 0.00 C ATOM 224 O GLN A 14 -0.511 -0.334 -5.385 1.00 0.00 O ATOM 225 CB GLN A 14 -1.770 -1.630 -2.632 1.00 0.00 C ATOM 226 CG GLN A 14 -2.366 -2.917 -2.089 1.00 0.00 C ATOM 227 CD GLN A 14 -3.877 -2.859 -1.982 1.00 0.00 C ATOM 228 OE1 GLN A 14 -4.423 -2.436 -0.964 1.00 0.00 O ATOM 229 NE2 GLN A 14 -4.562 -3.292 -3.034 1.00 0.00 N ATOM 0 H GLN A 14 -1.745 -3.271 -4.460 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.299 -0.974 -3.998 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.684 -1.717 -2.641 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.019 -0.811 -1.957 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -2.083 -3.746 -2.737 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -1.943 -3.122 -1.106 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.068 -3.635 -3.858 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -5.582 -3.282 -3.018 1.00 0.00 H new ATOM 238 N PRO A 15 -1.755 1.129 -4.205 1.00 0.00 N ATOM 239 CA PRO A 15 -1.026 2.307 -4.678 1.00 0.00 C ATOM 240 C PRO A 15 0.472 2.178 -4.431 1.00 0.00 C ATOM 241 O PRO A 15 1.288 2.564 -5.269 1.00 0.00 O ATOM 242 CB PRO A 15 -1.614 3.465 -3.855 1.00 0.00 C ATOM 243 CG PRO A 15 -2.391 2.824 -2.754 1.00 0.00 C ATOM 244 CD PRO A 15 -2.838 1.491 -3.280 1.00 0.00 C ATOM 0 HA PRO A 15 -1.134 2.451 -5.753 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.825 4.103 -3.457 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -2.255 4.097 -4.470 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.776 2.704 -1.862 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -3.246 3.438 -2.472 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.951 0.758 -2.481 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -3.800 1.558 -3.789 1.00 0.00 H new ATOM 252 N GLU A 16 0.826 1.624 -3.276 1.00 0.00 N ATOM 253 CA GLU A 16 2.221 1.428 -2.913 1.00 0.00 C ATOM 254 C GLU A 16 2.714 0.064 -3.385 1.00 0.00 C ATOM 255 O GLU A 16 2.851 -0.867 -2.590 1.00 0.00 O ATOM 256 CB GLU A 16 2.395 1.553 -1.400 1.00 0.00 C ATOM 257 CG GLU A 16 2.226 2.973 -0.884 1.00 0.00 C ATOM 258 CD GLU A 16 2.438 3.079 0.614 1.00 0.00 C ATOM 259 OE1 GLU A 16 1.466 2.862 1.368 1.00 0.00 O ATOM 260 OE2 GLU A 16 3.575 3.380 1.033 1.00 0.00 O ATOM 0 H GLU A 16 0.160 1.302 -2.573 1.00 0.00 H new ATOM 0 HA GLU A 16 2.815 2.199 -3.404 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.671 0.907 -0.905 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.386 1.191 -1.125 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.933 3.627 -1.394 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.226 3.329 -1.132 1.00 0.00 H new ATOM 267 N ALA A 17 2.977 -0.050 -4.684 1.00 0.00 N ATOM 268 CA ALA A 17 3.455 -1.301 -5.262 1.00 0.00 C ATOM 269 C ALA A 17 4.939 -1.499 -4.994 1.00 0.00 C ATOM 270 O ALA A 17 5.571 -2.382 -5.574 1.00 0.00 O ATOM 271 CB ALA A 17 3.163 -1.345 -6.753 1.00 0.00 C ATOM 0 H ALA A 17 2.867 0.709 -5.356 1.00 0.00 H new ATOM 0 HA ALA A 17 2.920 -2.121 -4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 17 3.527 -2.285 -7.167 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.088 -1.268 -6.916 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.665 -0.513 -7.247 1.00 0.00 H new ATOM 277 N THR A 18 5.490 -0.672 -4.112 1.00 0.00 N ATOM 278 CA THR A 18 6.896 -0.777 -3.752 1.00 0.00 C ATOM 279 C THR A 18 7.145 -2.110 -3.063 1.00 0.00 C ATOM 280 O THR A 18 8.273 -2.599 -3.004 1.00 0.00 O ATOM 281 CB THR A 18 7.331 0.368 -2.817 1.00 0.00 C ATOM 282 OG1 THR A 18 8.749 0.322 -2.611 1.00 0.00 O ATOM 283 CG2 THR A 18 6.618 0.275 -1.476 1.00 0.00 C ATOM 0 H THR A 18 4.985 0.075 -3.636 1.00 0.00 H new ATOM 0 HA THR A 18 7.483 -0.708 -4.668 1.00 0.00 H new ATOM 0 HB THR A 18 7.062 1.313 -3.289 1.00 0.00 H new ATOM 0 HG1 THR A 18 9.017 1.054 -2.017 1.00 0.00 H new ATOM 0 HG21 THR A 18 6.942 1.094 -0.834 1.00 0.00 H new ATOM 0 HG22 THR A 18 5.541 0.340 -1.631 1.00 0.00 H new ATOM 0 HG23 THR A 18 6.859 -0.676 -1.001 1.00 0.00 H new ATOM 291 N LYS A 19 6.066 -2.687 -2.541 1.00 0.00 N ATOM 292 CA LYS A 19 6.129 -3.970 -1.858 1.00 0.00 C ATOM 293 C LYS A 19 5.892 -5.105 -2.845 1.00 0.00 C ATOM 294 O LYS A 19 5.027 -5.958 -2.643 1.00 0.00 O ATOM 295 CB LYS A 19 5.087 -4.027 -0.745 1.00 0.00 C ATOM 296 CG LYS A 19 5.198 -5.271 0.121 1.00 0.00 C ATOM 297 CD LYS A 19 3.868 -5.611 0.771 1.00 0.00 C ATOM 298 CE LYS A 19 4.044 -6.543 1.959 1.00 0.00 C ATOM 299 NZ LYS A 19 4.408 -7.923 1.536 1.00 0.00 N ATOM 0 H LYS A 19 5.132 -2.280 -2.580 1.00 0.00 H new ATOM 0 HA LYS A 19 7.121 -4.082 -1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.191 -3.144 -0.115 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.091 -3.988 -1.187 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.533 -6.111 -0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.952 -5.114 0.892 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.378 -4.694 1.098 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.213 -6.078 0.036 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.819 -6.149 2.617 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.120 -6.573 2.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.889 -8.612 2.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.160 -8.056 0.535 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.431 -8.066 1.661 1.00 0.00 H new ATOM 313 N CYS A 20 6.658 -5.102 -3.923 1.00 0.00 N ATOM 314 CA CYS A 20 6.534 -6.130 -4.941 1.00 0.00 C ATOM 315 C CYS A 20 7.684 -7.126 -4.831 1.00 0.00 C ATOM 316 O CYS A 20 8.638 -7.088 -5.609 1.00 0.00 O ATOM 317 CB CYS A 20 6.480 -5.489 -6.334 1.00 0.00 C ATOM 318 SG CYS A 20 6.751 -6.650 -7.711 1.00 0.00 S ATOM 0 H CYS A 20 7.372 -4.399 -4.115 1.00 0.00 H new ATOM 0 HA CYS A 20 5.604 -6.677 -4.785 1.00 0.00 H new ATOM 0 HB2 CYS A 20 5.508 -5.012 -6.463 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.231 -4.701 -6.387 1.00 0.00 H new ATOM 323 N PHE A 21 7.586 -8.014 -3.842 1.00 0.00 N ATOM 324 CA PHE A 21 8.610 -9.025 -3.616 1.00 0.00 C ATOM 325 C PHE A 21 7.977 -10.354 -3.176 1.00 0.00 C ATOM 326 O PHE A 21 7.087 -10.860 -3.855 1.00 0.00 O ATOM 327 CB PHE A 21 9.650 -8.509 -2.607 1.00 0.00 C ATOM 328 CG PHE A 21 9.186 -8.391 -1.175 1.00 0.00 C ATOM 329 CD1 PHE A 21 8.017 -7.724 -0.845 1.00 0.00 C ATOM 330 CD2 PHE A 21 9.940 -8.953 -0.156 1.00 0.00 C ATOM 331 CE1 PHE A 21 7.611 -7.626 0.474 1.00 0.00 C ATOM 332 CE2 PHE A 21 9.538 -8.856 1.161 1.00 0.00 C ATOM 333 CZ PHE A 21 8.372 -8.193 1.476 1.00 0.00 C ATOM 0 H PHE A 21 6.806 -8.051 -3.186 1.00 0.00 H new ATOM 0 HA PHE A 21 9.132 -9.221 -4.553 1.00 0.00 H new ATOM 0 HB2 PHE A 21 10.513 -9.174 -2.634 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.992 -7.529 -2.938 1.00 0.00 H new ATOM 0 HD1 PHE A 21 7.418 -7.277 -1.624 1.00 0.00 H new ATOM 0 HD2 PHE A 21 10.855 -9.474 -0.396 1.00 0.00 H new ATOM 0 HE1 PHE A 21 6.697 -7.105 0.720 1.00 0.00 H new ATOM 0 HE2 PHE A 21 10.136 -9.299 1.943 1.00 0.00 H new ATOM 0 HZ PHE A 21 8.054 -8.117 2.505 1.00 0.00 H new ATOM 343 N GLN A 22 8.444 -10.943 -2.071 1.00 0.00 N ATOM 344 CA GLN A 22 7.868 -12.196 -1.592 1.00 0.00 C ATOM 345 C GLN A 22 7.023 -11.969 -0.344 1.00 0.00 C ATOM 346 O GLN A 22 7.451 -11.321 0.612 1.00 0.00 O ATOM 347 CB GLN A 22 8.945 -13.239 -1.304 1.00 0.00 C ATOM 348 CG GLN A 22 8.447 -14.669 -1.470 1.00 0.00 C ATOM 349 CD GLN A 22 9.516 -15.700 -1.170 1.00 0.00 C ATOM 350 OE1 GLN A 22 9.677 -16.133 -0.028 1.00 0.00 O ATOM 351 NE2 GLN A 22 10.254 -16.102 -2.199 1.00 0.00 N ATOM 0 H GLN A 22 9.207 -10.577 -1.502 1.00 0.00 H new ATOM 0 HA GLN A 22 7.228 -12.576 -2.389 1.00 0.00 H new ATOM 0 HB2 GLN A 22 9.790 -13.075 -1.972 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.312 -13.103 -0.287 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.596 -14.832 -0.809 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.090 -14.809 -2.490 1.00 0.00 H new ATOM 0 HE21 GLN A 22 10.086 -15.717 -3.128 1.00 0.00 H new ATOM 0 HE22 GLN A 22 10.988 -16.796 -2.060 1.00 0.00 H new ATOM 360 N TRP A 23 5.817 -12.515 -0.379 1.00 0.00 N ATOM 361 CA TRP A 23 4.856 -12.391 0.711 1.00 0.00 C ATOM 362 C TRP A 23 4.321 -13.767 1.080 1.00 0.00 C ATOM 363 O TRP A 23 4.920 -14.494 1.874 1.00 0.00 O ATOM 364 CB TRP A 23 3.717 -11.474 0.243 1.00 0.00 C ATOM 365 CG TRP A 23 4.122 -10.710 -0.959 1.00 0.00 C ATOM 366 CD1 TRP A 23 4.952 -9.638 -1.009 1.00 0.00 C ATOM 367 CD2 TRP A 23 3.767 -11.009 -2.302 1.00 0.00 C ATOM 368 NE1 TRP A 23 5.142 -9.255 -2.303 1.00 0.00 N ATOM 369 CE2 TRP A 23 4.426 -10.081 -3.115 1.00 0.00 C ATOM 370 CE3 TRP A 23 2.957 -11.972 -2.901 1.00 0.00 C ATOM 371 CZ2 TRP A 23 4.315 -10.090 -4.485 1.00 0.00 C ATOM 372 CZ3 TRP A 23 2.843 -11.975 -4.275 1.00 0.00 C ATOM 373 CH2 TRP A 23 3.524 -11.042 -5.056 1.00 0.00 C ATOM 0 H TRP A 23 5.473 -13.061 -1.169 1.00 0.00 H new ATOM 0 HA TRP A 23 5.330 -11.963 1.594 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.832 -12.070 0.020 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.445 -10.786 1.043 1.00 0.00 H new ATOM 0 HD1 TRP A 23 5.397 -9.159 -0.150 1.00 0.00 H new ATOM 0 HE1 TRP A 23 5.725 -8.477 -2.612 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.430 -12.700 -2.302 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 4.838 -9.365 -5.091 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 2.216 -12.712 -4.754 1.00 0.00 H new ATOM 0 HH2 TRP A 23 3.423 -11.074 -6.131 1.00 0.00 H new ATOM 384 N GLN A 24 3.186 -14.110 0.493 1.00 0.00 N ATOM 385 CA GLN A 24 2.553 -15.392 0.707 1.00 0.00 C ATOM 386 C GLN A 24 1.844 -15.805 -0.571 1.00 0.00 C ATOM 387 O GLN A 24 1.377 -14.950 -1.325 1.00 0.00 O ATOM 388 CB GLN A 24 1.567 -15.315 1.870 1.00 0.00 C ATOM 389 CG GLN A 24 0.612 -14.139 1.773 1.00 0.00 C ATOM 390 CD GLN A 24 -0.391 -14.102 2.912 1.00 0.00 C ATOM 391 OE1 GLN A 24 -1.519 -13.641 2.745 1.00 0.00 O ATOM 392 NE2 GLN A 24 0.020 -14.583 4.080 1.00 0.00 N ATOM 0 H GLN A 24 2.679 -13.500 -0.148 1.00 0.00 H new ATOM 0 HA GLN A 24 3.308 -16.136 0.962 1.00 0.00 H new ATOM 0 HB2 GLN A 24 0.991 -16.239 1.910 1.00 0.00 H new ATOM 0 HB3 GLN A 24 2.124 -15.246 2.805 1.00 0.00 H new ATOM 0 HG2 GLN A 24 1.184 -13.211 1.768 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.077 -14.188 0.825 1.00 0.00 H new ATOM 0 HE21 GLN A 24 0.965 -14.956 4.174 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.609 -14.579 4.883 1.00 0.00 H new ATOM 401 N ARG A 25 1.786 -17.104 -0.828 1.00 0.00 N ATOM 402 CA ARG A 25 1.116 -17.621 -2.021 1.00 0.00 C ATOM 403 C ARG A 25 -0.236 -16.941 -2.252 1.00 0.00 C ATOM 404 O ARG A 25 -0.782 -16.995 -3.352 1.00 0.00 O ATOM 405 CB ARG A 25 0.919 -19.135 -1.921 1.00 0.00 C ATOM 406 CG ARG A 25 0.178 -19.582 -0.670 1.00 0.00 C ATOM 407 CD ARG A 25 1.125 -19.775 0.505 1.00 0.00 C ATOM 408 NE ARG A 25 0.899 -18.794 1.562 1.00 0.00 N ATOM 409 CZ ARG A 25 1.459 -18.863 2.766 1.00 0.00 C ATOM 410 NH1 ARG A 25 2.283 -19.860 3.063 1.00 0.00 N ATOM 411 NH2 ARG A 25 1.195 -17.935 3.676 1.00 0.00 N ATOM 0 H ARG A 25 2.194 -17.822 -0.229 1.00 0.00 H new ATOM 0 HA ARG A 25 1.761 -17.398 -2.871 1.00 0.00 H new ATOM 0 HB2 ARG A 25 0.370 -19.478 -2.798 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.895 -19.620 -1.946 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.578 -18.841 -0.410 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.347 -20.516 -0.872 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.999 -20.779 0.910 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.155 -19.700 0.156 1.00 0.00 H new ATOM 0 HE ARG A 25 0.276 -18.011 1.366 1.00 0.00 H new ATOM 0 HH11 ARG A 25 2.488 -20.576 2.367 1.00 0.00 H new ATOM 0 HH12 ARG A 25 2.711 -19.910 3.988 1.00 0.00 H new ATOM 0 HH21 ARG A 25 0.562 -17.167 3.453 1.00 0.00 H new ATOM 0 HH22 ARG A 25 1.625 -17.989 4.599 1.00 0.00 H new ATOM 425 N ASN A 26 -0.773 -16.309 -1.213 1.00 0.00 N ATOM 426 CA ASN A 26 -2.051 -15.615 -1.324 1.00 0.00 C ATOM 427 C ASN A 26 -2.063 -14.318 -0.515 1.00 0.00 C ATOM 428 O ASN A 26 -2.811 -14.192 0.455 1.00 0.00 O ATOM 429 CB ASN A 26 -3.194 -16.522 -0.872 1.00 0.00 C ATOM 430 CG ASN A 26 -3.541 -17.569 -1.910 1.00 0.00 C ATOM 431 OD1 ASN A 26 -3.042 -18.693 -1.867 1.00 0.00 O ATOM 432 ND2 ASN A 26 -4.396 -17.199 -2.858 1.00 0.00 N ATOM 0 H ASN A 26 -0.345 -16.263 -0.288 1.00 0.00 H new ATOM 0 HA ASN A 26 -2.191 -15.357 -2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -2.917 -17.015 0.060 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -4.075 -15.916 -0.662 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -4.663 -17.858 -3.589 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -4.785 -16.256 -2.854 1.00 0.00 H new ATOM 439 N MET A 27 -1.232 -13.357 -0.917 1.00 0.00 N ATOM 440 CA MET A 27 -1.172 -12.065 -0.234 1.00 0.00 C ATOM 441 C MET A 27 -2.542 -11.397 -0.280 1.00 0.00 C ATOM 442 O MET A 27 -3.184 -11.190 0.750 1.00 0.00 O ATOM 443 CB MET A 27 -0.122 -11.160 -0.891 1.00 0.00 C ATOM 444 CG MET A 27 -0.109 -9.742 -0.340 1.00 0.00 C ATOM 445 SD MET A 27 0.188 -9.689 1.437 1.00 0.00 S ATOM 446 CE MET A 27 0.082 -7.929 1.747 1.00 0.00 C ATOM 0 H MET A 27 -0.594 -13.447 -1.708 1.00 0.00 H new ATOM 0 HA MET A 27 -0.886 -12.227 0.805 1.00 0.00 H new ATOM 0 HB2 MET A 27 0.864 -11.603 -0.754 1.00 0.00 H new ATOM 0 HB3 MET A 27 -0.308 -11.122 -1.964 1.00 0.00 H new ATOM 0 HG2 MET A 27 0.662 -9.165 -0.850 1.00 0.00 H new ATOM 0 HG3 MET A 27 -1.063 -9.263 -0.559 1.00 0.00 H new ATOM 0 HE1 MET A 27 0.245 -7.736 2.807 1.00 0.00 H new ATOM 0 HE2 MET A 27 0.842 -7.410 1.163 1.00 0.00 H new ATOM 0 HE3 MET A 27 -0.905 -7.568 1.460 1.00 0.00 H new ATOM 456 N ARG A 28 -2.973 -11.064 -1.489 1.00 0.00 N ATOM 457 CA ARG A 28 -4.274 -10.447 -1.710 1.00 0.00 C ATOM 458 C ARG A 28 -5.074 -11.308 -2.676 1.00 0.00 C ATOM 459 O ARG A 28 -6.160 -11.787 -2.353 1.00 0.00 O ATOM 460 CB ARG A 28 -4.110 -9.032 -2.273 1.00 0.00 C ATOM 461 CG ARG A 28 -3.499 -8.049 -1.288 1.00 0.00 C ATOM 462 CD ARG A 28 -4.556 -7.414 -0.397 1.00 0.00 C ATOM 463 NE ARG A 28 -5.246 -8.401 0.430 1.00 0.00 N ATOM 464 CZ ARG A 28 -6.280 -8.110 1.215 1.00 0.00 C ATOM 465 NH1 ARG A 28 -6.738 -6.867 1.279 1.00 0.00 N ATOM 466 NH2 ARG A 28 -6.855 -9.062 1.937 1.00 0.00 N ATOM 0 H ARG A 28 -2.433 -11.213 -2.341 1.00 0.00 H new ATOM 0 HA ARG A 28 -4.804 -10.374 -0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -3.484 -9.076 -3.164 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -5.085 -8.660 -2.586 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.763 -8.563 -0.670 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.968 -7.270 -1.834 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.087 -6.668 0.245 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -5.283 -6.889 -1.016 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.917 -9.366 0.404 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -6.297 -6.132 0.726 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.531 -6.646 1.881 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -6.505 -10.019 1.891 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -7.648 -8.837 2.538 1.00 0.00 H new ATOM 480 N LYS A 29 -4.511 -11.501 -3.864 1.00 0.00 N ATOM 481 CA LYS A 29 -5.129 -12.322 -4.893 1.00 0.00 C ATOM 482 C LYS A 29 -4.062 -12.943 -5.768 1.00 0.00 C ATOM 483 O LYS A 29 -4.118 -12.881 -6.997 1.00 0.00 O ATOM 484 CB LYS A 29 -6.111 -11.503 -5.731 1.00 0.00 C ATOM 485 CG LYS A 29 -7.441 -11.257 -5.036 1.00 0.00 C ATOM 486 CD LYS A 29 -8.287 -12.520 -4.989 1.00 0.00 C ATOM 487 CE LYS A 29 -9.496 -12.349 -4.084 1.00 0.00 C ATOM 488 NZ LYS A 29 -9.100 -12.109 -2.669 1.00 0.00 N ATOM 0 H LYS A 29 -3.617 -11.093 -4.138 1.00 0.00 H new ATOM 0 HA LYS A 29 -5.693 -13.119 -4.409 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.655 -10.544 -5.977 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -6.292 -12.020 -6.673 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.262 -10.900 -4.022 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.986 -10.472 -5.559 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.618 -12.775 -5.996 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -7.680 -13.352 -4.633 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -10.100 -11.514 -4.439 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -10.121 -13.241 -4.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -9.532 -12.833 -2.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.065 -12.159 -2.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.426 -11.167 -2.372 1.00 0.00 H new ATOM 502 N VAL A 30 -3.085 -13.541 -5.107 1.00 0.00 N ATOM 503 CA VAL A 30 -1.992 -14.195 -5.778 1.00 0.00 C ATOM 504 C VAL A 30 -2.301 -15.679 -5.974 1.00 0.00 C ATOM 505 O VAL A 30 -2.705 -16.361 -5.032 1.00 0.00 O ATOM 506 CB VAL A 30 -0.700 -14.045 -4.963 1.00 0.00 C ATOM 507 CG1 VAL A 30 0.456 -14.617 -5.735 1.00 0.00 C ATOM 508 CG2 VAL A 30 -0.443 -12.585 -4.600 1.00 0.00 C ATOM 0 H VAL A 30 -3.034 -13.583 -4.089 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.858 -13.725 -6.752 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.811 -14.598 -4.030 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.371 -14.509 -5.153 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.274 -15.673 -5.932 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.562 -14.084 -6.680 1.00 0.00 H new ATOM 0 HG21 VAL A 30 0.479 -12.510 -4.023 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -0.349 -11.995 -5.511 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -1.275 -12.206 -4.006 1.00 0.00 H new ATOM 518 N ARG A 31 -2.119 -16.172 -7.195 1.00 0.00 N ATOM 519 CA ARG A 31 -2.387 -17.577 -7.496 1.00 0.00 C ATOM 520 C ARG A 31 -1.568 -18.486 -6.584 1.00 0.00 C ATOM 521 O ARG A 31 -2.051 -18.934 -5.543 1.00 0.00 O ATOM 522 CB ARG A 31 -2.077 -17.876 -8.965 1.00 0.00 C ATOM 523 CG ARG A 31 -2.872 -17.023 -9.943 1.00 0.00 C ATOM 524 CD ARG A 31 -4.363 -17.313 -9.856 1.00 0.00 C ATOM 525 NE ARG A 31 -5.145 -16.425 -10.712 1.00 0.00 N ATOM 526 CZ ARG A 31 -6.469 -16.314 -10.647 1.00 0.00 C ATOM 527 NH1 ARG A 31 -7.157 -17.039 -9.775 1.00 0.00 N ATOM 528 NH2 ARG A 31 -7.107 -15.476 -11.452 1.00 0.00 N ATOM 0 H ARG A 31 -1.789 -15.624 -7.989 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.444 -17.772 -7.317 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -1.013 -17.720 -9.142 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -2.282 -18.928 -9.164 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.693 -15.968 -9.735 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -2.523 -17.211 -10.958 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -4.548 -18.348 -10.143 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -4.694 -17.204 -8.823 1.00 0.00 H new ATOM 0 HE ARG A 31 -4.648 -15.858 -11.399 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -6.671 -17.684 -9.152 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -8.172 -16.952 -9.728 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.583 -14.915 -12.123 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -8.122 -15.393 -11.400 1.00 0.00 H new ATOM 542 N GLY A 32 -0.328 -18.759 -6.982 1.00 0.00 N ATOM 543 CA GLY A 32 0.544 -19.595 -6.179 1.00 0.00 C ATOM 544 C GLY A 32 1.479 -18.756 -5.331 1.00 0.00 C ATOM 545 O GLY A 32 1.138 -17.622 -4.998 1.00 0.00 O ATOM 0 H GLY A 32 0.088 -18.415 -7.848 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -0.056 -20.238 -5.536 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.126 -20.248 -6.829 1.00 0.00 H new ATOM 549 N PRO A 33 2.667 -19.275 -4.959 1.00 0.00 N ATOM 550 CA PRO A 33 3.632 -18.520 -4.155 1.00 0.00 C ATOM 551 C PRO A 33 3.787 -17.092 -4.674 1.00 0.00 C ATOM 552 O PRO A 33 3.486 -16.830 -5.838 1.00 0.00 O ATOM 553 CB PRO A 33 4.927 -19.308 -4.341 1.00 0.00 C ATOM 554 CG PRO A 33 4.481 -20.712 -4.570 1.00 0.00 C ATOM 555 CD PRO A 33 3.160 -20.627 -5.292 1.00 0.00 C ATOM 0 HA PRO A 33 3.332 -18.421 -3.112 1.00 0.00 H new ATOM 0 HB2 PRO A 33 5.502 -18.932 -5.187 1.00 0.00 H new ATOM 0 HB3 PRO A 33 5.567 -19.233 -3.462 1.00 0.00 H new ATOM 0 HG2 PRO A 33 5.213 -21.260 -5.163 1.00 0.00 H new ATOM 0 HG3 PRO A 33 4.373 -21.244 -3.625 1.00 0.00 H new ATOM 0 HD2 PRO A 33 3.282 -20.755 -6.368 1.00 0.00 H new ATOM 0 HD3 PRO A 33 2.469 -21.400 -4.955 1.00 0.00 H new ATOM 563 N PRO A 34 4.243 -16.142 -3.831 1.00 0.00 N ATOM 564 CA PRO A 34 4.413 -14.749 -4.238 1.00 0.00 C ATOM 565 C PRO A 34 4.916 -14.619 -5.660 1.00 0.00 C ATOM 566 O PRO A 34 5.959 -15.168 -6.014 1.00 0.00 O ATOM 567 CB PRO A 34 5.436 -14.229 -3.244 1.00 0.00 C ATOM 568 CG PRO A 34 5.091 -14.955 -1.997 1.00 0.00 C ATOM 569 CD PRO A 34 4.633 -16.335 -2.420 1.00 0.00 C ATOM 0 HA PRO A 34 3.474 -14.195 -4.232 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.455 -14.442 -3.566 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.361 -13.149 -3.116 1.00 0.00 H new ATOM 0 HG2 PRO A 34 5.953 -15.018 -1.333 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.305 -14.435 -1.450 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.430 -17.072 -2.319 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.797 -16.685 -1.815 1.00 0.00 H new ATOM 577 N VAL A 35 4.172 -13.881 -6.473 1.00 0.00 N ATOM 578 CA VAL A 35 4.540 -13.728 -7.879 1.00 0.00 C ATOM 579 C VAL A 35 4.184 -12.355 -8.463 1.00 0.00 C ATOM 580 O VAL A 35 5.061 -11.507 -8.638 1.00 0.00 O ATOM 581 CB VAL A 35 3.898 -14.852 -8.729 1.00 0.00 C ATOM 582 CG1 VAL A 35 3.826 -14.472 -10.204 1.00 0.00 C ATOM 583 CG2 VAL A 35 4.678 -16.147 -8.563 1.00 0.00 C ATOM 0 H VAL A 35 3.325 -13.386 -6.193 1.00 0.00 H new ATOM 0 HA VAL A 35 5.626 -13.806 -7.918 1.00 0.00 H new ATOM 0 HB VAL A 35 2.879 -14.995 -8.371 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.370 -15.286 -10.768 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.225 -13.570 -10.318 1.00 0.00 H new ATOM 0 HG13 VAL A 35 4.832 -14.288 -10.582 1.00 0.00 H new ATOM 0 HG21 VAL A 35 4.217 -16.929 -9.166 1.00 0.00 H new ATOM 0 HG22 VAL A 35 5.707 -15.996 -8.890 1.00 0.00 H new ATOM 0 HG23 VAL A 35 4.670 -16.445 -7.514 1.00 0.00 H new ATOM 593 N SER A 36 2.904 -12.135 -8.762 1.00 0.00 N ATOM 594 CA SER A 36 2.471 -10.879 -9.375 1.00 0.00 C ATOM 595 C SER A 36 2.310 -9.747 -8.367 1.00 0.00 C ATOM 596 O SER A 36 1.544 -9.846 -7.409 1.00 0.00 O ATOM 597 CB SER A 36 1.161 -11.075 -10.134 1.00 0.00 C ATOM 598 OG SER A 36 1.248 -12.169 -11.032 1.00 0.00 O ATOM 0 H SER A 36 2.154 -12.804 -8.591 1.00 0.00 H new ATOM 0 HA SER A 36 3.263 -10.590 -10.066 1.00 0.00 H new ATOM 0 HB2 SER A 36 0.350 -11.245 -9.426 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.918 -10.167 -10.685 1.00 0.00 H new ATOM 0 HG SER A 36 0.395 -12.274 -11.504 1.00 0.00 H new ATOM 604 N CYS A 37 3.053 -8.673 -8.607 1.00 0.00 N ATOM 605 CA CYS A 37 3.009 -7.483 -7.762 1.00 0.00 C ATOM 606 C CYS A 37 3.245 -6.218 -8.586 1.00 0.00 C ATOM 607 O CYS A 37 2.640 -5.175 -8.334 1.00 0.00 O ATOM 608 CB CYS A 37 4.055 -7.576 -6.656 1.00 0.00 C ATOM 609 SG CYS A 37 5.650 -8.275 -7.197 1.00 0.00 S ATOM 0 H CYS A 37 3.702 -8.601 -9.391 1.00 0.00 H new ATOM 0 HA CYS A 37 2.017 -7.428 -7.314 1.00 0.00 H new ATOM 0 HB2 CYS A 37 4.227 -6.580 -6.248 1.00 0.00 H new ATOM 0 HB3 CYS A 37 3.658 -8.188 -5.846 1.00 0.00 H new ATOM 614 N ILE A 38 4.135 -6.330 -9.571 1.00 0.00 N ATOM 615 CA ILE A 38 4.491 -5.238 -10.445 1.00 0.00 C ATOM 616 C ILE A 38 3.275 -4.499 -11.002 1.00 0.00 C ATOM 617 O ILE A 38 3.376 -3.330 -11.376 1.00 0.00 O ATOM 618 CB ILE A 38 5.341 -5.765 -11.606 1.00 0.00 C ATOM 619 CG1 ILE A 38 5.030 -7.236 -11.899 1.00 0.00 C ATOM 620 CG2 ILE A 38 6.817 -5.592 -11.301 1.00 0.00 C ATOM 621 CD1 ILE A 38 3.595 -7.493 -12.302 1.00 0.00 C ATOM 0 H ILE A 38 4.630 -7.198 -9.779 1.00 0.00 H new ATOM 0 HA ILE A 38 5.056 -4.523 -9.847 1.00 0.00 H new ATOM 0 HB ILE A 38 5.092 -5.184 -12.494 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.688 -7.584 -12.695 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.260 -7.829 -11.013 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.408 -5.971 -12.135 1.00 0.00 H new ATOM 0 HG22 ILE A 38 7.036 -4.535 -11.152 1.00 0.00 H new ATOM 0 HG23 ILE A 38 7.069 -6.146 -10.397 1.00 0.00 H new ATOM 0 HD11 ILE A 38 3.456 -8.557 -12.492 1.00 0.00 H new ATOM 0 HD12 ILE A 38 2.929 -7.178 -11.498 1.00 0.00 H new ATOM 0 HD13 ILE A 38 3.365 -6.930 -13.206 1.00 0.00 H new ATOM 633 N LYS A 39 2.134 -5.178 -11.062 1.00 0.00 N ATOM 634 CA LYS A 39 0.916 -4.566 -11.581 1.00 0.00 C ATOM 635 C LYS A 39 0.603 -3.274 -10.837 1.00 0.00 C ATOM 636 O LYS A 39 0.595 -3.241 -9.606 1.00 0.00 O ATOM 637 CB LYS A 39 -0.265 -5.532 -11.474 1.00 0.00 C ATOM 638 CG LYS A 39 -0.087 -6.803 -12.289 1.00 0.00 C ATOM 639 CD LYS A 39 -1.419 -7.485 -12.552 1.00 0.00 C ATOM 640 CE LYS A 39 -1.237 -8.794 -13.302 1.00 0.00 C ATOM 641 NZ LYS A 39 -0.563 -9.825 -12.466 1.00 0.00 N ATOM 0 H LYS A 39 2.027 -6.146 -10.760 1.00 0.00 H new ATOM 0 HA LYS A 39 1.080 -4.332 -12.633 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -0.412 -5.799 -10.427 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.171 -5.023 -11.803 1.00 0.00 H new ATOM 0 HG2 LYS A 39 0.395 -6.564 -13.237 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.575 -7.487 -11.759 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.925 -7.674 -11.605 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.061 -6.820 -13.129 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.210 -9.166 -13.623 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -0.650 -8.617 -14.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -0.822 -10.773 -12.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.468 -9.704 -12.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -0.864 -9.720 -11.476 1.00 0.00 H new ATOM 655 N ARG A 40 0.351 -2.209 -11.591 1.00 0.00 N ATOM 656 CA ARG A 40 0.045 -0.911 -11.002 1.00 0.00 C ATOM 657 C ARG A 40 -1.129 -0.245 -11.704 1.00 0.00 C ATOM 658 O ARG A 40 -1.885 -0.891 -12.431 1.00 0.00 O ATOM 659 CB ARG A 40 1.273 0.000 -11.062 1.00 0.00 C ATOM 660 CG ARG A 40 2.013 -0.062 -12.388 1.00 0.00 C ATOM 661 CD ARG A 40 3.268 0.797 -12.369 1.00 0.00 C ATOM 662 NE ARG A 40 4.307 0.234 -11.510 1.00 0.00 N ATOM 663 CZ ARG A 40 5.508 0.780 -11.352 1.00 0.00 C ATOM 664 NH1 ARG A 40 5.817 1.908 -11.979 1.00 0.00 N ATOM 665 NH2 ARG A 40 6.403 0.199 -10.564 1.00 0.00 N ATOM 0 H ARG A 40 0.353 -2.220 -12.611 1.00 0.00 H new ATOM 0 HA ARG A 40 -0.232 -1.075 -9.961 1.00 0.00 H new ATOM 0 HB2 ARG A 40 0.962 1.028 -10.877 1.00 0.00 H new ATOM 0 HB3 ARG A 40 1.958 -0.275 -10.260 1.00 0.00 H new ATOM 0 HG2 ARG A 40 2.282 -1.095 -12.607 1.00 0.00 H new ATOM 0 HG3 ARG A 40 1.354 0.273 -13.189 1.00 0.00 H new ATOM 0 HD2 ARG A 40 3.653 0.898 -13.384 1.00 0.00 H new ATOM 0 HD3 ARG A 40 3.016 1.799 -12.022 1.00 0.00 H new ATOM 0 HE ARG A 40 4.099 -0.626 -11.003 1.00 0.00 H new ATOM 0 HH11 ARG A 40 5.131 2.359 -12.585 1.00 0.00 H new ATOM 0 HH12 ARG A 40 6.740 2.324 -11.855 1.00 0.00 H new ATOM 0 HH21 ARG A 40 6.169 -0.667 -10.079 1.00 0.00 H new ATOM 0 HH22 ARG A 40 7.325 0.619 -10.443 1.00 0.00 H new ATOM 679 N ASP A 41 -1.274 1.055 -11.477 1.00 0.00 N ATOM 680 CA ASP A 41 -2.349 1.826 -12.066 1.00 0.00 C ATOM 681 C ASP A 41 -1.808 2.810 -13.095 1.00 0.00 C ATOM 682 O ASP A 41 -0.616 2.810 -13.405 1.00 0.00 O ATOM 683 CB ASP A 41 -3.092 2.571 -10.959 1.00 0.00 C ATOM 684 CG ASP A 41 -2.457 3.908 -10.629 1.00 0.00 C ATOM 685 OD1 ASP A 41 -1.488 3.928 -9.840 1.00 0.00 O ATOM 686 OD2 ASP A 41 -2.928 4.938 -11.159 1.00 0.00 O ATOM 0 H ASP A 41 -0.649 1.598 -10.881 1.00 0.00 H new ATOM 0 HA ASP A 41 -3.035 1.151 -12.578 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -4.126 2.729 -11.264 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -3.115 1.952 -10.062 1.00 0.00 H new ATOM 691 N SER A 42 -2.694 3.647 -13.615 1.00 0.00 N ATOM 692 CA SER A 42 -2.320 4.648 -14.609 1.00 0.00 C ATOM 693 C SER A 42 -3.349 5.784 -14.668 1.00 0.00 C ATOM 694 O SER A 42 -2.977 6.955 -14.585 1.00 0.00 O ATOM 695 CB SER A 42 -2.149 4.010 -15.994 1.00 0.00 C ATOM 696 OG SER A 42 -1.131 3.023 -15.981 1.00 0.00 O ATOM 0 H SER A 42 -3.683 3.654 -13.365 1.00 0.00 H new ATOM 0 HA SER A 42 -1.363 5.072 -14.304 1.00 0.00 H new ATOM 0 HB2 SER A 42 -3.091 3.561 -16.309 1.00 0.00 H new ATOM 0 HB3 SER A 42 -1.903 4.781 -16.725 1.00 0.00 H new ATOM 0 HG SER A 42 -0.593 3.119 -15.167 1.00 0.00 H new ATOM 702 N PRO A 43 -4.657 5.468 -14.811 1.00 0.00 N ATOM 703 CA PRO A 43 -5.702 6.477 -14.870 1.00 0.00 C ATOM 704 C PRO A 43 -6.318 6.758 -13.500 1.00 0.00 C ATOM 705 O PRO A 43 -6.156 7.848 -12.949 1.00 0.00 O ATOM 706 CB PRO A 43 -6.729 5.836 -15.804 1.00 0.00 C ATOM 707 CG PRO A 43 -6.530 4.353 -15.679 1.00 0.00 C ATOM 708 CD PRO A 43 -5.232 4.121 -14.937 1.00 0.00 C ATOM 0 HA PRO A 43 -5.332 7.444 -15.210 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.743 6.119 -15.522 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.580 6.165 -16.833 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.363 3.900 -15.142 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.495 3.888 -16.664 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.404 3.666 -13.961 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -4.570 3.453 -15.488 1.00 0.00 H new ATOM 716 N ILE A 44 -7.023 5.768 -12.957 1.00 0.00 N ATOM 717 CA ILE A 44 -7.663 5.900 -11.657 1.00 0.00 C ATOM 718 C ILE A 44 -6.886 5.141 -10.583 1.00 0.00 C ATOM 719 O ILE A 44 -6.338 4.069 -10.841 1.00 0.00 O ATOM 720 CB ILE A 44 -9.114 5.377 -11.701 1.00 0.00 C ATOM 721 CG1 ILE A 44 -9.796 5.593 -10.352 1.00 0.00 C ATOM 722 CG2 ILE A 44 -9.139 3.904 -12.087 1.00 0.00 C ATOM 723 CD1 ILE A 44 -11.278 5.286 -10.360 1.00 0.00 C ATOM 0 H ILE A 44 -7.164 4.862 -13.403 1.00 0.00 H new ATOM 0 HA ILE A 44 -7.672 6.961 -11.406 1.00 0.00 H new ATOM 0 HB ILE A 44 -9.663 5.937 -12.458 1.00 0.00 H new ATOM 0 HG12 ILE A 44 -9.309 4.967 -9.605 1.00 0.00 H new ATOM 0 HG13 ILE A 44 -9.651 6.628 -10.044 1.00 0.00 H new ATOM 0 HG21 ILE A 44 -10.170 3.552 -12.113 1.00 0.00 H new ATOM 0 HG22 ILE A 44 -8.688 3.778 -13.071 1.00 0.00 H new ATOM 0 HG23 ILE A 44 -8.577 3.326 -11.353 1.00 0.00 H new ATOM 0 HD11 ILE A 44 -11.692 5.463 -9.367 1.00 0.00 H new ATOM 0 HD12 ILE A 44 -11.779 5.930 -11.082 1.00 0.00 H new ATOM 0 HD13 ILE A 44 -11.432 4.243 -10.636 1.00 0.00 H new ATOM 735 N GLN A 45 -6.839 5.706 -9.380 1.00 0.00 N ATOM 736 CA GLN A 45 -6.131 5.081 -8.267 1.00 0.00 C ATOM 737 C GLN A 45 -6.852 3.822 -7.801 1.00 0.00 C ATOM 738 O GLN A 45 -8.080 3.794 -7.714 1.00 0.00 O ATOM 739 CB GLN A 45 -5.996 6.064 -7.102 1.00 0.00 C ATOM 740 CG GLN A 45 -5.115 7.264 -7.410 1.00 0.00 C ATOM 741 CD GLN A 45 -3.637 6.988 -7.190 1.00 0.00 C ATOM 742 OE1 GLN A 45 -3.225 5.738 -7.382 1.00 0.00 O flip ATOM 743 NE2 GLN A 45 -2.872 7.890 -6.850 1.00 0.00 N flip ATOM 0 H GLN A 45 -7.283 6.595 -9.151 1.00 0.00 H new ATOM 0 HA GLN A 45 -5.137 4.802 -8.615 1.00 0.00 H new ATOM 0 HB2 GLN A 45 -6.988 6.416 -6.820 1.00 0.00 H new ATOM 0 HB3 GLN A 45 -5.587 5.537 -6.240 1.00 0.00 H new ATOM 0 HG2 GLN A 45 -5.272 7.567 -8.445 1.00 0.00 H new ATOM 0 HG3 GLN A 45 -5.420 8.102 -6.783 1.00 0.00 H new ATOM 0 HE21 GLN A 45 -3.228 8.836 -6.713 1.00 0.00 H new ATOM 0 HE22 GLN A 45 -1.882 7.692 -6.705 1.00 0.00 H new ATOM 752 N CYS A 46 -6.080 2.782 -7.499 1.00 0.00 N ATOM 753 CA CYS A 46 -6.633 1.519 -7.041 1.00 0.00 C ATOM 754 C CYS A 46 -7.239 1.661 -5.649 1.00 0.00 C ATOM 755 O CYS A 46 -7.583 2.762 -5.222 1.00 0.00 O ATOM 756 CB CYS A 46 -5.538 0.459 -7.031 1.00 0.00 C ATOM 757 SG CYS A 46 -4.464 0.488 -8.501 1.00 0.00 S ATOM 0 H CYS A 46 -5.062 2.794 -7.565 1.00 0.00 H new ATOM 0 HA CYS A 46 -7.427 1.217 -7.724 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -4.923 0.596 -6.142 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.000 -0.525 -6.951 1.00 0.00 H new ATOM 762 N ILE A 47 -7.366 0.541 -4.944 1.00 0.00 N ATOM 763 CA ILE A 47 -7.932 0.549 -3.602 1.00 0.00 C ATOM 764 C ILE A 47 -7.052 1.331 -2.631 1.00 0.00 C ATOM 765 O ILE A 47 -5.855 1.069 -2.504 1.00 0.00 O ATOM 766 CB ILE A 47 -8.167 -0.888 -3.076 1.00 0.00 C ATOM 767 CG1 ILE A 47 -9.602 -1.314 -3.397 1.00 0.00 C ATOM 768 CG2 ILE A 47 -7.891 -0.983 -1.576 1.00 0.00 C ATOM 769 CD1 ILE A 47 -10.018 -2.633 -2.784 1.00 0.00 C ATOM 0 H ILE A 47 -7.085 -0.380 -5.280 1.00 0.00 H new ATOM 0 HA ILE A 47 -8.898 1.049 -3.667 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.471 -1.564 -3.573 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -10.284 -0.537 -3.052 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -9.714 -1.379 -4.479 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -8.065 -2.005 -1.238 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -6.855 -0.707 -1.378 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -8.556 -0.305 -1.040 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -11.048 -2.855 -3.064 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -9.364 -3.426 -3.148 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -9.942 -2.570 -1.698 1.00 0.00 H new ATOM 781 N GLN A 48 -7.665 2.295 -1.955 1.00 0.00 N ATOM 782 CA GLN A 48 -6.969 3.129 -0.983 1.00 0.00 C ATOM 783 C GLN A 48 -7.977 3.879 -0.119 1.00 0.00 C ATOM 784 O GLN A 48 -7.603 4.655 0.761 1.00 0.00 O ATOM 785 CB GLN A 48 -6.033 4.116 -1.688 1.00 0.00 C ATOM 786 CG GLN A 48 -6.662 4.823 -2.880 1.00 0.00 C ATOM 787 CD GLN A 48 -7.736 5.816 -2.480 1.00 0.00 C ATOM 788 OE1 GLN A 48 -8.916 5.474 -2.398 1.00 0.00 O ATOM 789 NE2 GLN A 48 -7.332 7.056 -2.230 1.00 0.00 N ATOM 0 H GLN A 48 -8.654 2.520 -2.064 1.00 0.00 H new ATOM 0 HA GLN A 48 -6.366 2.485 -0.343 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -5.702 4.864 -0.968 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -5.144 3.582 -2.023 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -5.884 5.343 -3.439 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -7.094 4.080 -3.550 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -6.344 7.296 -2.310 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -8.010 7.768 -1.958 1.00 0.00 H new ATOM 798 N ALA A 49 -9.257 3.633 -0.380 1.00 0.00 N ATOM 799 CA ALA A 49 -10.332 4.277 0.364 1.00 0.00 C ATOM 800 C ALA A 49 -10.710 3.465 1.597 1.00 0.00 C ATOM 801 O ALA A 49 -11.592 2.587 1.482 1.00 0.00 O ATOM 802 CB ALA A 49 -11.546 4.476 -0.533 1.00 0.00 C ATOM 803 OXT ALA A 49 -10.121 3.713 2.671 1.00 0.00 O ATOM 0 H ALA A 49 -9.575 2.989 -1.104 1.00 0.00 H new ATOM 0 HA ALA A 49 -9.977 5.251 0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -12.342 4.958 0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -11.273 5.104 -1.381 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -11.893 3.508 -0.895 1.00 0.00 H new