USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 352 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 39 SER OG : rot -74:sc= 1.65 USER MOD Set 1.2: A 40 GLN : amide:sc= 0.407 K(o=2.1,f=1.1) USER MOD Set 2.1: A 23 ASN : amide:sc= -1.52 K(o=-16,f=-24!) USER MOD Set 2.2: A 26 GLN : amide:sc= -9.55! C(o=-16!,f=-23!) USER MOD Set 2.3: A 55 GLN : amide:sc= -4.55 K(o=-16,f=-17!) USER MOD Set 3.1: A 21 ASN : amide:sc= -2.63 K(o=-5.4,f=-2.3) USER MOD Set 3.2: A 52 ASN : amide:sc= -2.81 K(o=-5.4,f=-10!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.321 USER MOD Single : A 18 ASN : amide:sc= -2.52! X(o=-2.5!,f=-2.1) USER MOD Single : A 28 LYS NZ :NH3+ 164:sc= 0.161 (180deg=-0.593) USER MOD Single : A 33 SER OG : rot 160:sc= -0.0373 USER MOD Single : A 41 SER OG : rot 173:sc= -4.24! USER MOD Single : A 43 ASN : amide:sc= -0.0378 K(o=-0.038,f=-1.4) USER MOD Single : A 49 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0218) USER MOD Single : A 50 LYS NZ :NH3+ -155:sc= 1.04 (180deg=0.637) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.732 -2.645 2.253 1.00 0.00 N ATOM 165 CA TRP A 11 7.815 -2.250 0.869 1.00 0.00 C ATOM 166 C TRP A 11 6.572 -1.489 0.417 1.00 0.00 C ATOM 167 O TRP A 11 6.666 -0.402 -0.139 1.00 0.00 O ATOM 168 CB TRP A 11 7.961 -3.517 0.018 1.00 0.00 C ATOM 169 CG TRP A 11 8.469 -3.160 -1.322 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.767 -3.029 -1.622 1.00 0.00 C ATOM 171 CD2 TRP A 11 7.723 -2.893 -2.537 1.00 0.00 C ATOM 172 NE1 TRP A 11 9.878 -2.664 -2.955 1.00 0.00 N ATOM 173 CE2 TRP A 11 8.640 -2.581 -3.563 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.352 -2.889 -2.842 1.00 0.00 C ATOM 175 CZ2 TRP A 11 8.212 -2.273 -4.854 1.00 0.00 C ATOM 176 CZ3 TRP A 11 5.915 -2.582 -4.140 1.00 0.00 C ATOM 177 CH2 TRP A 11 6.844 -2.276 -5.145 1.00 0.00 C ATOM 0 HA TRP A 11 8.672 -1.587 0.749 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.644 -4.215 0.502 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.998 -4.021 -0.070 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.590 -3.182 -0.940 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.763 -2.480 -3.428 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.630 -3.123 -2.074 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.931 -2.034 -5.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.859 -2.581 -4.366 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.503 -2.043 -6.143 1.00 0.00 H new ATOM 188 N ALA A 12 5.405 -2.068 0.633 1.00 0.00 N ATOM 189 CA ALA A 12 4.177 -1.413 0.206 1.00 0.00 C ATOM 190 C ALA A 12 3.829 -0.180 1.026 1.00 0.00 C ATOM 191 O ALA A 12 3.238 0.758 0.511 1.00 0.00 O ATOM 192 CB ALA A 12 3.009 -2.375 0.262 1.00 0.00 C ATOM 0 H ALA A 12 5.279 -2.971 1.091 1.00 0.00 H new ATOM 0 HA ALA A 12 4.362 -1.089 -0.818 1.00 0.00 H new ATOM 0 HB1 ALA A 12 2.102 -1.865 -0.061 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.203 -3.222 -0.396 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.880 -2.732 1.284 1.00 0.00 H new ATOM 198 N THR A 13 4.133 -0.205 2.313 1.00 0.00 N ATOM 199 CA THR A 13 3.748 0.908 3.170 1.00 0.00 C ATOM 200 C THR A 13 4.352 2.207 2.695 1.00 0.00 C ATOM 201 O THR A 13 3.633 3.189 2.544 1.00 0.00 O ATOM 202 CB THR A 13 4.155 0.641 4.627 1.00 0.00 C ATOM 203 OG1 THR A 13 3.570 -0.578 5.066 1.00 0.00 O ATOM 204 CG2 THR A 13 3.677 1.796 5.522 1.00 0.00 C ATOM 0 H THR A 13 4.632 -0.962 2.780 1.00 0.00 H new ATOM 0 HA THR A 13 2.663 0.998 3.117 1.00 0.00 H new ATOM 0 HB THR A 13 5.241 0.567 4.690 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.831 -0.750 5.995 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.968 1.601 6.554 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.131 2.728 5.186 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.592 1.879 5.461 1.00 0.00 H new ATOM 212 N TRP A 14 5.649 2.205 2.430 1.00 0.00 N ATOM 213 CA TRP A 14 6.304 3.406 1.944 1.00 0.00 C ATOM 214 C TRP A 14 5.849 3.702 0.488 1.00 0.00 C ATOM 215 O TRP A 14 5.645 4.863 0.137 1.00 0.00 O ATOM 216 CB TRP A 14 7.839 3.268 2.092 1.00 0.00 C ATOM 217 CG TRP A 14 8.471 3.458 0.768 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.707 4.640 0.160 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.873 2.434 -0.144 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.205 4.387 -1.101 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.327 3.035 -1.327 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.879 1.048 -0.053 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.758 2.274 -2.391 1.00 0.00 C ATOM 224 CZ3 TRP A 14 9.317 0.277 -1.121 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.750 0.887 -2.291 1.00 0.00 C ATOM 0 H TRP A 14 6.261 1.396 2.542 1.00 0.00 H new ATOM 0 HA TRP A 14 6.011 4.267 2.545 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.217 4.007 2.799 1.00 0.00 H new ATOM 0 HB3 TRP A 14 8.092 2.286 2.492 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.535 5.617 0.588 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.451 5.109 -1.779 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.541 0.568 0.853 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 10.100 2.751 -3.297 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.321 -0.800 -1.042 1.00 0.00 H new ATOM 0 HH2 TRP A 14 10.081 0.284 -3.124 1.00 0.00 H new ATOM 236 N GLU A 15 5.695 2.650 -0.353 1.00 0.00 N ATOM 237 CA GLU A 15 5.274 2.839 -1.750 1.00 0.00 C ATOM 238 C GLU A 15 3.935 3.558 -1.841 1.00 0.00 C ATOM 239 O GLU A 15 3.770 4.519 -2.596 1.00 0.00 O ATOM 240 CB GLU A 15 5.066 1.459 -2.369 1.00 0.00 C ATOM 241 CG GLU A 15 6.384 0.826 -2.763 1.00 0.00 C ATOM 242 CD GLU A 15 6.822 1.337 -4.136 1.00 0.00 C ATOM 243 OE1 GLU A 15 7.457 2.376 -4.189 1.00 0.00 O ATOM 244 OE2 GLU A 15 6.503 0.687 -5.117 1.00 0.00 O ATOM 0 H GLU A 15 5.855 1.678 -0.087 1.00 0.00 H new ATOM 0 HA GLU A 15 6.039 3.426 -2.258 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.549 0.814 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.425 1.545 -3.247 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.146 1.060 -2.019 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.283 -0.259 -2.785 1.00 0.00 H new ATOM 251 N ILE A 16 3.000 3.072 -1.061 1.00 0.00 N ATOM 252 CA ILE A 16 1.655 3.619 -1.000 1.00 0.00 C ATOM 253 C ILE A 16 1.707 4.998 -0.376 1.00 0.00 C ATOM 254 O ILE A 16 1.066 5.935 -0.841 1.00 0.00 O ATOM 255 CB ILE A 16 0.835 2.618 -0.188 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.889 1.297 -0.967 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.626 3.069 -0.003 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.211 0.199 -0.169 1.00 0.00 C ATOM 0 H ILE A 16 3.148 2.276 -0.441 1.00 0.00 H new ATOM 0 HA ILE A 16 1.195 3.751 -1.980 1.00 0.00 H new ATOM 0 HB ILE A 16 1.247 2.523 0.817 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.397 1.414 -1.933 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.925 1.025 -1.168 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.166 2.323 0.581 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.648 4.025 0.520 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.099 3.178 -0.979 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.253 -0.736 -0.728 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.722 0.074 0.786 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.830 0.469 0.009 1.00 0.00 H new ATOM 270 N PHE A 17 2.518 5.111 0.658 1.00 0.00 N ATOM 271 CA PHE A 17 2.708 6.390 1.341 1.00 0.00 C ATOM 272 C PHE A 17 3.366 7.427 0.423 1.00 0.00 C ATOM 273 O PHE A 17 3.278 8.629 0.681 1.00 0.00 O ATOM 274 CB PHE A 17 3.600 6.202 2.572 1.00 0.00 C ATOM 275 CG PHE A 17 2.793 6.172 3.857 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.681 7.018 4.040 1.00 0.00 C ATOM 277 CD2 PHE A 17 3.174 5.294 4.878 1.00 0.00 C ATOM 278 CE1 PHE A 17 0.964 6.970 5.241 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.459 5.254 6.076 1.00 0.00 C ATOM 280 CZ PHE A 17 1.353 6.091 6.260 1.00 0.00 C ATOM 0 H PHE A 17 3.058 4.338 1.048 1.00 0.00 H new ATOM 0 HA PHE A 17 1.722 6.749 1.634 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.162 5.273 2.475 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.328 7.012 2.620 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.383 7.700 3.257 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.025 4.644 4.738 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.108 7.613 5.383 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.760 4.577 6.862 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.800 6.059 7.187 1.00 0.00 H new ATOM 290 N ASN A 18 4.030 6.958 -0.635 1.00 0.00 N ATOM 291 CA ASN A 18 4.711 7.855 -1.571 1.00 0.00 C ATOM 292 C ASN A 18 3.734 8.403 -2.603 1.00 0.00 C ATOM 293 O ASN A 18 4.143 8.945 -3.633 1.00 0.00 O ATOM 294 CB ASN A 18 5.866 7.120 -2.269 1.00 0.00 C ATOM 295 CG ASN A 18 7.104 7.103 -1.374 1.00 0.00 C ATOM 296 OD1 ASN A 18 7.008 7.302 -0.161 1.00 0.00 O ATOM 297 ND2 ASN A 18 8.274 6.887 -1.907 1.00 0.00 N ATOM 0 H ASN A 18 4.111 5.967 -0.865 1.00 0.00 H new ATOM 0 HA ASN A 18 5.118 8.694 -1.006 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.566 6.099 -2.505 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.099 7.610 -3.214 1.00 0.00 H new ATOM 0 HD21 ASN A 18 9.109 6.883 -1.321 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.355 6.722 -2.910 1.00 0.00 H new ATOM 304 N LEU A 19 2.443 8.275 -2.311 1.00 0.00 N ATOM 305 CA LEU A 19 1.423 8.769 -3.206 1.00 0.00 C ATOM 306 C LEU A 19 1.122 10.212 -2.875 1.00 0.00 C ATOM 307 O LEU A 19 0.832 10.539 -1.721 1.00 0.00 O ATOM 308 CB LEU A 19 0.164 7.920 -3.097 1.00 0.00 C ATOM 309 CG LEU A 19 0.387 6.564 -3.783 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.944 5.874 -4.039 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.089 6.751 -5.118 1.00 0.00 C ATOM 0 H LEU A 19 2.088 7.834 -1.463 1.00 0.00 H new ATOM 0 HA LEU A 19 1.784 8.707 -4.233 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.094 7.769 -2.049 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.676 8.438 -3.560 1.00 0.00 H new ATOM 0 HG LEU A 19 1.003 5.955 -3.121 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.769 4.914 -4.526 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.458 5.712 -3.092 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.561 6.500 -4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.239 5.780 -5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.477 7.379 -5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.055 7.229 -4.957 1.00 0.00 H new ATOM 323 N PRO A 20 1.237 11.093 -3.840 1.00 0.00 N ATOM 324 CA PRO A 20 1.027 12.527 -3.599 1.00 0.00 C ATOM 325 C PRO A 20 -0.423 12.946 -3.329 1.00 0.00 C ATOM 326 O PRO A 20 -0.671 14.145 -3.171 1.00 0.00 O ATOM 327 CB PRO A 20 1.564 13.234 -4.855 1.00 0.00 C ATOM 328 CG PRO A 20 2.064 12.172 -5.780 1.00 0.00 C ATOM 329 CD PRO A 20 1.580 10.826 -5.249 1.00 0.00 C ATOM 0 HA PRO A 20 1.545 12.804 -2.681 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.779 13.821 -5.332 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.365 13.926 -4.594 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.692 12.340 -6.791 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.153 12.193 -5.833 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.716 10.465 -5.807 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.354 10.064 -5.332 1.00 0.00 H new ATOM 337 N ASN A 21 -1.390 12.008 -3.293 1.00 0.00 N ATOM 338 CA ASN A 21 -2.773 12.413 -3.065 1.00 0.00 C ATOM 339 C ASN A 21 -3.418 11.635 -1.924 1.00 0.00 C ATOM 340 O ASN A 21 -4.532 11.959 -1.525 1.00 0.00 O ATOM 341 CB ASN A 21 -3.577 12.220 -4.354 1.00 0.00 C ATOM 342 CG ASN A 21 -2.914 12.952 -5.521 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.518 14.110 -5.388 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.773 12.342 -6.663 1.00 0.00 N ATOM 0 H ASN A 21 -1.240 11.006 -3.414 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.773 13.465 -2.778 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.656 11.157 -4.583 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.592 12.592 -4.214 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.334 12.824 -7.448 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.101 11.383 -6.773 1.00 0.00 H new ATOM 351 N LEU A 22 -2.725 10.624 -1.390 1.00 0.00 N ATOM 352 CA LEU A 22 -3.283 9.839 -0.295 1.00 0.00 C ATOM 353 C LEU A 22 -3.330 10.605 1.013 1.00 0.00 C ATOM 354 O LEU A 22 -2.628 11.599 1.213 1.00 0.00 O ATOM 355 CB LEU A 22 -2.441 8.600 -0.016 1.00 0.00 C ATOM 356 CG LEU A 22 -2.522 7.573 -1.144 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.783 6.296 -0.704 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.980 7.227 -1.427 1.00 0.00 C ATOM 0 H LEU A 22 -1.795 10.337 -1.694 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.290 9.582 -0.623 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.402 8.896 0.128 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.774 8.140 0.915 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.068 7.986 -2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.833 5.554 -1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.740 6.533 -0.494 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.252 5.896 0.195 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -4.030 6.494 -2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.436 6.811 -0.529 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.517 8.128 -1.722 1.00 0.00 H new ATOM 370 N ASN A 23 -4.127 10.053 1.917 1.00 0.00 N ATOM 371 CA ASN A 23 -4.270 10.563 3.264 1.00 0.00 C ATOM 372 C ASN A 23 -4.008 9.396 4.217 1.00 0.00 C ATOM 373 O ASN A 23 -4.099 8.232 3.812 1.00 0.00 O ATOM 374 CB ASN A 23 -5.676 11.145 3.475 1.00 0.00 C ATOM 375 CG ASN A 23 -6.736 10.165 2.985 1.00 0.00 C ATOM 376 OD1 ASN A 23 -6.819 9.048 3.479 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.551 10.517 2.033 1.00 0.00 N ATOM 0 H ASN A 23 -4.697 9.229 1.729 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.562 11.371 3.451 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.832 11.361 4.532 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.770 12.090 2.939 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -8.258 9.862 1.699 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.482 11.448 1.621 1.00 0.00 H new ATOM 384 N GLY A 24 -3.663 9.701 5.461 1.00 0.00 N ATOM 385 CA GLY A 24 -3.366 8.668 6.455 1.00 0.00 C ATOM 386 C GLY A 24 -4.432 7.571 6.492 1.00 0.00 C ATOM 387 O GLY A 24 -4.134 6.434 6.846 1.00 0.00 O ATOM 0 H GLY A 24 -3.581 10.656 5.810 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.397 8.222 6.233 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.287 9.128 7.440 1.00 0.00 H new ATOM 391 N VAL A 25 -5.670 7.916 6.127 1.00 0.00 N ATOM 392 CA VAL A 25 -6.762 6.942 6.134 1.00 0.00 C ATOM 393 C VAL A 25 -6.621 5.943 4.983 1.00 0.00 C ATOM 394 O VAL A 25 -6.704 4.733 5.197 1.00 0.00 O ATOM 395 CB VAL A 25 -8.113 7.666 6.036 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.254 6.639 6.070 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.258 8.630 7.221 1.00 0.00 C ATOM 0 H VAL A 25 -5.938 8.853 5.826 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.715 6.388 7.072 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.159 8.224 5.101 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.211 7.156 6.000 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.151 5.952 5.230 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.211 6.079 7.004 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.216 9.146 7.155 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.212 8.069 8.154 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.450 9.361 7.196 1.00 0.00 H new ATOM 407 N GLN A 26 -6.415 6.459 3.766 1.00 0.00 N ATOM 408 CA GLN A 26 -6.276 5.614 2.588 1.00 0.00 C ATOM 409 C GLN A 26 -5.026 4.768 2.650 1.00 0.00 C ATOM 410 O GLN A 26 -5.073 3.562 2.404 1.00 0.00 O ATOM 411 CB GLN A 26 -6.235 6.489 1.351 1.00 0.00 C ATOM 412 CG GLN A 26 -7.633 7.041 1.113 1.00 0.00 C ATOM 413 CD GLN A 26 -7.648 7.967 -0.088 1.00 0.00 C ATOM 414 OE1 GLN A 26 -6.703 8.015 -0.868 1.00 0.00 O ATOM 415 NE2 GLN A 26 -8.682 8.711 -0.282 1.00 0.00 N ATOM 0 H GLN A 26 -6.342 7.459 3.577 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.132 4.940 2.550 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.522 7.303 1.485 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -5.902 5.912 0.488 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.331 6.219 0.953 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -7.972 7.580 1.998 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -9.468 8.671 0.367 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -8.714 9.340 -1.084 1.00 0.00 H new ATOM 424 N VAL A 27 -3.910 5.404 2.983 1.00 0.00 N ATOM 425 CA VAL A 27 -2.648 4.694 3.069 1.00 0.00 C ATOM 426 C VAL A 27 -2.758 3.581 4.095 1.00 0.00 C ATOM 427 O VAL A 27 -2.419 2.429 3.813 1.00 0.00 O ATOM 428 CB VAL A 27 -1.521 5.653 3.462 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.194 4.892 3.407 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.485 6.835 2.488 1.00 0.00 C ATOM 0 H VAL A 27 -3.856 6.400 3.195 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.417 4.267 2.093 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.688 6.035 4.469 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.621 5.561 3.684 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.227 4.053 4.102 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.030 4.520 2.396 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.682 7.515 2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.310 6.468 1.477 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.437 7.364 2.522 1.00 0.00 H new ATOM 440 N LYS A 28 -3.277 3.932 5.270 1.00 0.00 N ATOM 441 CA LYS A 28 -3.472 2.963 6.337 1.00 0.00 C ATOM 442 C LYS A 28 -4.333 1.819 5.829 1.00 0.00 C ATOM 443 O LYS A 28 -4.133 0.682 6.215 1.00 0.00 O ATOM 444 CB LYS A 28 -4.143 3.625 7.550 1.00 0.00 C ATOM 445 CG LYS A 28 -4.358 2.592 8.674 1.00 0.00 C ATOM 446 CD LYS A 28 -5.825 2.134 8.692 1.00 0.00 C ATOM 447 CE LYS A 28 -5.966 0.858 9.532 1.00 0.00 C ATOM 448 NZ LYS A 28 -7.161 0.093 9.072 1.00 0.00 N ATOM 0 H LYS A 28 -3.569 4.881 5.504 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.501 2.579 6.648 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.524 4.445 7.914 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.100 4.055 7.255 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.702 1.735 8.522 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.093 3.029 9.637 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.456 2.922 9.104 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.169 1.949 7.674 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.069 0.246 9.437 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.067 1.113 10.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.112 -0.880 9.437 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.024 0.552 9.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.181 0.072 8.032 1.00 0.00 H new ATOM 462 N ALA A 29 -5.289 2.146 4.964 1.00 0.00 N ATOM 463 CA ALA A 29 -6.193 1.158 4.397 1.00 0.00 C ATOM 464 C ALA A 29 -5.446 0.166 3.518 1.00 0.00 C ATOM 465 O ALA A 29 -5.741 -1.032 3.536 1.00 0.00 O ATOM 466 CB ALA A 29 -7.257 1.864 3.554 1.00 0.00 C ATOM 0 H ALA A 29 -5.456 3.099 4.640 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.657 0.614 5.219 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.935 1.124 3.129 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.821 2.553 4.183 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.775 2.419 2.749 1.00 0.00 H new ATOM 472 N PHE A 30 -4.485 0.668 2.741 1.00 0.00 N ATOM 473 CA PHE A 30 -3.724 -0.175 1.861 1.00 0.00 C ATOM 474 C PHE A 30 -2.762 -1.011 2.674 1.00 0.00 C ATOM 475 O PHE A 30 -2.639 -2.219 2.474 1.00 0.00 O ATOM 476 CB PHE A 30 -3.040 0.699 0.818 1.00 0.00 C ATOM 477 CG PHE A 30 -4.131 1.398 0.029 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.169 0.641 -0.534 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.143 2.794 -0.102 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.201 1.271 -1.215 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.177 3.416 -0.794 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.204 2.652 -1.348 1.00 0.00 C ATOM 0 H PHE A 30 -4.227 1.654 2.714 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.364 -0.875 1.325 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.385 1.427 1.297 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.417 0.094 0.159 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.165 -0.435 -0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.351 3.385 0.334 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.002 0.686 -1.642 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.185 4.491 -0.902 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.006 3.138 -1.884 1.00 0.00 H new ATOM 492 N ILE A 31 -2.142 -0.361 3.642 1.00 0.00 N ATOM 493 CA ILE A 31 -1.248 -1.034 4.560 1.00 0.00 C ATOM 494 C ILE A 31 -2.061 -1.982 5.435 1.00 0.00 C ATOM 495 O ILE A 31 -1.590 -3.049 5.816 1.00 0.00 O ATOM 496 CB ILE A 31 -0.472 0.004 5.365 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.461 0.735 4.394 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.372 -0.662 6.462 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.552 2.199 4.770 1.00 0.00 C ATOM 0 H ILE A 31 -2.244 0.640 3.811 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.512 -1.634 4.025 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.171 0.689 5.846 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.452 0.282 4.418 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.089 0.635 3.374 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.914 0.103 7.019 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.281 -1.211 7.141 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.083 -1.351 6.006 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.217 2.712 4.075 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.440 2.649 4.723 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.944 2.291 5.783 1.00 0.00 H new ATOM 511 N ASP A 32 -3.304 -1.596 5.732 1.00 0.00 N ATOM 512 CA ASP A 32 -4.175 -2.462 6.529 1.00 0.00 C ATOM 513 C ASP A 32 -4.448 -3.742 5.741 1.00 0.00 C ATOM 514 O ASP A 32 -4.485 -4.838 6.302 1.00 0.00 O ATOM 515 CB ASP A 32 -5.501 -1.769 6.869 1.00 0.00 C ATOM 516 CG ASP A 32 -6.324 -2.651 7.807 1.00 0.00 C ATOM 517 OD1 ASP A 32 -6.081 -2.598 9.002 1.00 0.00 O ATOM 518 OD2 ASP A 32 -7.179 -3.368 7.317 1.00 0.00 O ATOM 0 H ASP A 32 -3.722 -0.712 5.441 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.673 -2.692 7.469 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.307 -0.805 7.339 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.062 -1.571 5.956 1.00 0.00 H new ATOM 523 N SER A 33 -4.618 -3.579 4.422 1.00 0.00 N ATOM 524 CA SER A 33 -4.864 -4.709 3.527 1.00 0.00 C ATOM 525 C SER A 33 -3.655 -5.646 3.510 1.00 0.00 C ATOM 526 O SER A 33 -3.799 -6.852 3.304 1.00 0.00 O ATOM 527 CB SER A 33 -5.169 -4.208 2.116 1.00 0.00 C ATOM 528 OG SER A 33 -5.718 -5.272 1.352 1.00 0.00 O ATOM 0 H SER A 33 -4.589 -2.673 3.954 1.00 0.00 H new ATOM 0 HA SER A 33 -5.727 -5.264 3.894 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.870 -3.374 2.157 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.259 -3.837 1.644 1.00 0.00 H new ATOM 0 HG SER A 33 -6.203 -4.906 0.583 1.00 0.00 H new ATOM 534 N LEU A 34 -2.463 -5.077 3.735 1.00 0.00 N ATOM 535 CA LEU A 34 -1.226 -5.853 3.759 1.00 0.00 C ATOM 536 C LEU A 34 -1.351 -6.977 4.785 1.00 0.00 C ATOM 537 O LEU A 34 -1.010 -8.123 4.518 1.00 0.00 O ATOM 538 CB LEU A 34 -0.084 -4.930 4.229 1.00 0.00 C ATOM 539 CG LEU A 34 1.108 -4.949 3.293 1.00 0.00 C ATOM 540 CD1 LEU A 34 0.620 -4.558 1.914 1.00 0.00 C ATOM 541 CD2 LEU A 34 2.107 -3.910 3.796 1.00 0.00 C ATOM 0 H LEU A 34 -2.334 -4.079 3.903 1.00 0.00 H new ATOM 0 HA LEU A 34 -1.032 -6.260 2.767 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.458 -3.910 4.313 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.237 -5.235 5.225 1.00 0.00 H new ATOM 0 HG LEU A 34 1.577 -5.932 3.256 1.00 0.00 H new ATOM 0 HD11 LEU A 34 1.458 -4.563 1.217 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -0.135 -5.270 1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.185 -3.559 1.952 1.00 0.00 H new ATOM 0 HD21 LEU A 34 2.979 -3.898 3.143 1.00 0.00 H new ATOM 0 HD22 LEU A 34 1.639 -2.925 3.795 1.00 0.00 H new ATOM 0 HD23 LEU A 34 2.416 -4.164 4.810 1.00 0.00 H new ATOM 553 N ARG A 35 -1.853 -6.619 5.963 1.00 0.00 N ATOM 554 CA ARG A 35 -2.041 -7.592 7.045 1.00 0.00 C ATOM 555 C ARG A 35 -2.964 -8.721 6.589 1.00 0.00 C ATOM 556 O ARG A 35 -2.712 -9.893 6.873 1.00 0.00 O ATOM 557 CB ARG A 35 -2.653 -6.911 8.277 1.00 0.00 C ATOM 558 CG ARG A 35 -1.650 -5.919 8.894 1.00 0.00 C ATOM 559 CD ARG A 35 -2.167 -4.485 8.741 1.00 0.00 C ATOM 560 NE ARG A 35 -3.510 -4.355 9.307 1.00 0.00 N ATOM 561 CZ ARG A 35 -3.696 -4.080 10.592 1.00 0.00 C ATOM 562 NH1 ARG A 35 -3.653 -5.035 11.475 1.00 0.00 N ATOM 563 NH2 ARG A 35 -3.922 -2.853 10.968 1.00 0.00 N ATOM 0 H ARG A 35 -2.137 -5.668 6.197 1.00 0.00 H new ATOM 0 HA ARG A 35 -1.065 -8.002 7.305 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.566 -6.387 7.995 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.932 -7.663 9.015 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.501 -6.149 9.949 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.681 -6.019 8.406 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.488 -3.793 9.240 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.183 -4.210 7.686 1.00 0.00 H new ATOM 0 HE ARG A 35 -4.321 -4.478 8.701 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -3.476 -5.995 11.180 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.796 -4.823 12.463 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.956 -2.105 10.275 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -4.065 -2.640 11.955 1.00 0.00 H new ATOM 577 N ASP A 36 -4.023 -8.351 5.864 1.00 0.00 N ATOM 578 CA ASP A 36 -4.981 -9.330 5.347 1.00 0.00 C ATOM 579 C ASP A 36 -4.302 -10.239 4.330 1.00 0.00 C ATOM 580 O ASP A 36 -4.549 -11.445 4.283 1.00 0.00 O ATOM 581 CB ASP A 36 -6.167 -8.606 4.698 1.00 0.00 C ATOM 582 CG ASP A 36 -7.242 -9.614 4.292 1.00 0.00 C ATOM 583 OD1 ASP A 36 -8.056 -9.955 5.134 1.00 0.00 O ATOM 584 OD2 ASP A 36 -7.231 -10.034 3.146 1.00 0.00 O ATOM 0 H ASP A 36 -4.238 -7.384 5.623 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.347 -9.940 6.173 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.584 -7.879 5.395 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.829 -8.051 3.823 1.00 0.00 H new ATOM 589 N ASP A 37 -3.438 -9.629 3.535 1.00 0.00 N ATOM 590 CA ASP A 37 -2.681 -10.331 2.509 1.00 0.00 C ATOM 591 C ASP A 37 -1.538 -9.441 2.033 1.00 0.00 C ATOM 592 O ASP A 37 -1.738 -8.518 1.238 1.00 0.00 O ATOM 593 CB ASP A 37 -3.588 -10.724 1.332 1.00 0.00 C ATOM 594 CG ASP A 37 -2.920 -11.788 0.443 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.732 -12.037 0.608 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.608 -12.331 -0.404 1.00 0.00 O ATOM 0 H ASP A 37 -3.241 -8.629 3.583 1.00 0.00 H new ATOM 0 HA ASP A 37 -2.272 -11.249 2.932 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.535 -11.107 1.712 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.817 -9.841 0.736 1.00 0.00 H new ATOM 601 N PRO A 38 -0.351 -9.685 2.534 1.00 0.00 N ATOM 602 CA PRO A 38 0.849 -8.881 2.190 1.00 0.00 C ATOM 603 C PRO A 38 1.354 -9.125 0.772 1.00 0.00 C ATOM 604 O PRO A 38 2.057 -8.283 0.209 1.00 0.00 O ATOM 605 CB PRO A 38 1.891 -9.288 3.230 1.00 0.00 C ATOM 606 CG PRO A 38 1.259 -10.293 4.138 1.00 0.00 C ATOM 607 CD PRO A 38 -0.022 -10.764 3.478 1.00 0.00 C ATOM 0 HA PRO A 38 0.623 -7.815 2.209 1.00 0.00 H new ATOM 0 HB2 PRO A 38 2.771 -9.711 2.745 1.00 0.00 H new ATOM 0 HB3 PRO A 38 2.226 -8.419 3.796 1.00 0.00 H new ATOM 0 HG2 PRO A 38 1.933 -11.132 4.309 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.048 -9.851 5.112 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.119 -11.715 2.964 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.817 -10.912 4.209 1.00 0.00 H new ATOM 615 N SER A 39 0.982 -10.268 0.191 1.00 0.00 N ATOM 616 CA SER A 39 1.396 -10.591 -1.172 1.00 0.00 C ATOM 617 C SER A 39 0.724 -9.633 -2.148 1.00 0.00 C ATOM 618 O SER A 39 1.165 -9.469 -3.287 1.00 0.00 O ATOM 619 CB SER A 39 1.019 -12.037 -1.517 1.00 0.00 C ATOM 620 OG SER A 39 -0.383 -12.127 -1.745 1.00 0.00 O ATOM 0 H SER A 39 0.401 -10.977 0.639 1.00 0.00 H new ATOM 0 HA SER A 39 2.478 -10.487 -1.248 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.563 -12.363 -2.404 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.308 -12.702 -0.703 1.00 0.00 H new ATOM 0 HG SER A 39 -0.857 -12.079 -0.889 1.00 0.00 H new ATOM 626 N GLN A 40 -0.355 -9.011 -1.674 1.00 0.00 N ATOM 627 CA GLN A 40 -1.119 -8.071 -2.476 1.00 0.00 C ATOM 628 C GLN A 40 -0.520 -6.682 -2.435 1.00 0.00 C ATOM 629 O GLN A 40 -1.045 -5.795 -3.075 1.00 0.00 O ATOM 630 CB GLN A 40 -2.565 -7.987 -1.962 1.00 0.00 C ATOM 631 CG GLN A 40 -3.158 -9.389 -1.809 1.00 0.00 C ATOM 632 CD GLN A 40 -3.183 -10.117 -3.151 1.00 0.00 C ATOM 633 OE1 GLN A 40 -3.686 -9.585 -4.141 1.00 0.00 O ATOM 634 NE2 GLN A 40 -2.667 -11.310 -3.242 1.00 0.00 N ATOM 0 H GLN A 40 -0.718 -9.146 -0.730 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.098 -8.437 -3.503 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.588 -7.469 -1.003 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.171 -7.402 -2.655 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.570 -9.961 -1.091 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.170 -9.319 -1.409 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.251 -11.750 -2.421 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.679 -11.804 -4.134 1.00 0.00 H new ATOM 643 N SER A 41 0.565 -6.498 -1.683 1.00 0.00 N ATOM 644 CA SER A 41 1.184 -5.183 -1.535 1.00 0.00 C ATOM 645 C SER A 41 1.192 -4.395 -2.844 1.00 0.00 C ATOM 646 O SER A 41 0.891 -3.207 -2.836 1.00 0.00 O ATOM 647 CB SER A 41 2.625 -5.385 -1.028 1.00 0.00 C ATOM 648 OG SER A 41 3.507 -4.446 -1.638 1.00 0.00 O ATOM 0 H SER A 41 1.033 -7.243 -1.167 1.00 0.00 H new ATOM 0 HA SER A 41 0.599 -4.600 -0.823 1.00 0.00 H new ATOM 0 HB2 SER A 41 2.655 -5.269 0.055 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.955 -6.400 -1.250 1.00 0.00 H new ATOM 0 HG SER A 41 4.393 -4.512 -1.224 1.00 0.00 H new ATOM 654 N ALA A 42 1.491 -5.054 -3.955 1.00 0.00 N ATOM 655 CA ALA A 42 1.500 -4.387 -5.248 1.00 0.00 C ATOM 656 C ALA A 42 0.084 -3.980 -5.665 1.00 0.00 C ATOM 657 O ALA A 42 -0.119 -2.942 -6.294 1.00 0.00 O ATOM 658 CB ALA A 42 2.093 -5.321 -6.293 1.00 0.00 C ATOM 0 H ALA A 42 1.729 -6.045 -3.987 1.00 0.00 H new ATOM 0 HA ALA A 42 2.106 -3.484 -5.169 1.00 0.00 H new ATOM 0 HB1 ALA A 42 2.101 -4.824 -7.263 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.113 -5.582 -6.011 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.490 -6.227 -6.355 1.00 0.00 H new ATOM 664 N ASN A 43 -0.883 -4.809 -5.294 1.00 0.00 N ATOM 665 CA ASN A 43 -2.280 -4.559 -5.586 1.00 0.00 C ATOM 666 C ASN A 43 -2.782 -3.416 -4.718 1.00 0.00 C ATOM 667 O ASN A 43 -3.529 -2.559 -5.155 1.00 0.00 O ATOM 668 CB ASN A 43 -3.093 -5.821 -5.319 1.00 0.00 C ATOM 669 CG ASN A 43 -4.450 -5.766 -6.021 1.00 0.00 C ATOM 670 OD1 ASN A 43 -4.909 -4.701 -6.435 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.118 -6.870 -6.178 1.00 0.00 N ATOM 0 H ASN A 43 -0.716 -5.675 -4.781 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.392 -4.284 -6.635 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.538 -6.694 -5.664 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.241 -5.941 -4.246 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.025 -6.855 -6.645 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.735 -7.751 -5.834 1.00 0.00 H new ATOM 678 N LEU A 44 -2.319 -3.427 -3.479 1.00 0.00 N ATOM 679 CA LEU A 44 -2.645 -2.416 -2.495 1.00 0.00 C ATOM 680 C LEU A 44 -2.072 -1.129 -3.000 1.00 0.00 C ATOM 681 O LEU A 44 -2.698 -0.081 -2.932 1.00 0.00 O ATOM 682 CB LEU A 44 -2.064 -2.858 -1.145 1.00 0.00 C ATOM 683 CG LEU A 44 -2.531 -4.305 -0.916 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.093 -4.860 0.413 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.027 -4.370 -1.015 1.00 0.00 C ATOM 0 H LEU A 44 -1.695 -4.153 -3.126 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.716 -2.279 -2.346 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.976 -2.799 -1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.411 -2.207 -0.342 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.066 -4.917 -1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.453 -5.884 0.516 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -1.005 -4.850 0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.504 -4.248 1.216 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.358 -5.396 -0.853 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.470 -3.722 -0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.341 -4.040 -2.005 1.00 0.00 H new ATOM 697 N LEU A 45 -0.905 -1.279 -3.604 1.00 0.00 N ATOM 698 CA LEU A 45 -0.227 -0.187 -4.261 1.00 0.00 C ATOM 699 C LEU A 45 -1.108 0.293 -5.391 1.00 0.00 C ATOM 700 O LEU A 45 -1.282 1.479 -5.614 1.00 0.00 O ATOM 701 CB LEU A 45 1.058 -0.704 -4.914 1.00 0.00 C ATOM 702 CG LEU A 45 2.305 -0.147 -4.287 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.199 1.378 -4.113 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.459 -0.899 -2.979 1.00 0.00 C ATOM 0 H LEU A 45 -0.404 -2.166 -3.650 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.011 0.597 -3.535 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.080 -1.792 -4.847 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.047 -0.450 -5.974 1.00 0.00 H new ATOM 0 HG LEU A 45 3.191 -0.286 -4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.114 1.757 -3.657 1.00 0.00 H new ATOM 0 HD12 LEU A 45 2.058 1.846 -5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.350 1.613 -3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.351 -0.548 -2.460 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.583 -0.725 -2.354 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.554 -1.966 -3.182 1.00 0.00 H new ATOM 716 N ALA A 46 -1.641 -0.698 -6.105 1.00 0.00 N ATOM 717 CA ALA A 46 -2.499 -0.463 -7.255 1.00 0.00 C ATOM 718 C ALA A 46 -3.731 0.287 -6.826 1.00 0.00 C ATOM 719 O ALA A 46 -4.117 1.290 -7.420 1.00 0.00 O ATOM 720 CB ALA A 46 -2.923 -1.810 -7.842 1.00 0.00 C ATOM 0 H ALA A 46 -1.487 -1.685 -5.899 1.00 0.00 H new ATOM 0 HA ALA A 46 -1.956 0.121 -7.998 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.567 -1.644 -8.705 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.038 -2.367 -8.151 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.466 -2.380 -7.089 1.00 0.00 H new ATOM 726 N GLU A 47 -4.308 -0.208 -5.751 1.00 0.00 N ATOM 727 CA GLU A 47 -5.467 0.378 -5.159 1.00 0.00 C ATOM 728 C GLU A 47 -5.108 1.748 -4.628 1.00 0.00 C ATOM 729 O GLU A 47 -5.919 2.671 -4.621 1.00 0.00 O ATOM 730 CB GLU A 47 -5.896 -0.521 -4.024 1.00 0.00 C ATOM 731 CG GLU A 47 -6.528 -1.824 -4.552 1.00 0.00 C ATOM 732 CD GLU A 47 -7.649 -1.531 -5.554 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.556 -0.789 -5.207 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.584 -2.054 -6.655 1.00 0.00 O ATOM 0 H GLU A 47 -3.972 -1.040 -5.266 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.274 0.484 -5.884 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.035 -0.759 -3.400 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.613 0.004 -3.392 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.762 -2.436 -5.028 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.925 -2.403 -3.718 1.00 0.00 H new ATOM 741 N ALA A 48 -3.862 1.855 -4.200 1.00 0.00 N ATOM 742 CA ALA A 48 -3.339 3.096 -3.685 1.00 0.00 C ATOM 743 C ALA A 48 -3.232 4.094 -4.812 1.00 0.00 C ATOM 744 O ALA A 48 -3.634 5.245 -4.671 1.00 0.00 O ATOM 745 CB ALA A 48 -1.961 2.873 -3.083 1.00 0.00 C ATOM 0 H ALA A 48 -3.192 1.086 -4.202 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.009 3.474 -2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.575 3.817 -2.697 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.032 2.150 -2.270 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.286 2.492 -3.850 1.00 0.00 H new ATOM 751 N LYS A 49 -2.714 3.623 -5.950 1.00 0.00 N ATOM 752 CA LYS A 49 -2.585 4.471 -7.122 1.00 0.00 C ATOM 753 C LYS A 49 -3.976 4.919 -7.506 1.00 0.00 C ATOM 754 O LYS A 49 -4.196 6.056 -7.892 1.00 0.00 O ATOM 755 CB LYS A 49 -1.991 3.696 -8.310 1.00 0.00 C ATOM 756 CG LYS A 49 -0.596 3.112 -8.004 1.00 0.00 C ATOM 757 CD LYS A 49 0.189 4.010 -7.048 1.00 0.00 C ATOM 758 CE LYS A 49 1.617 3.476 -6.886 1.00 0.00 C ATOM 759 NZ LYS A 49 2.439 3.885 -8.061 1.00 0.00 N ATOM 0 H LYS A 49 -2.382 2.667 -6.077 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.926 5.308 -6.890 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.667 2.886 -8.584 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.921 4.359 -9.172 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.704 2.119 -7.567 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.039 2.992 -8.933 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.214 5.030 -7.431 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.308 4.046 -6.078 1.00 0.00 H new ATOM 0 HE2 LYS A 49 2.059 3.863 -5.968 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.602 2.390 -6.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.433 3.626 -7.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.092 3.401 -8.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.367 4.914 -8.194 1.00 0.00 H new ATOM 773 N LYS A 50 -4.912 3.985 -7.354 1.00 0.00 N ATOM 774 CA LYS A 50 -6.313 4.236 -7.654 1.00 0.00 C ATOM 775 C LYS A 50 -6.886 5.275 -6.708 1.00 0.00 C ATOM 776 O LYS A 50 -7.613 6.175 -7.131 1.00 0.00 O ATOM 777 CB LYS A 50 -7.118 2.931 -7.567 1.00 0.00 C ATOM 778 CG LYS A 50 -6.833 2.062 -8.796 1.00 0.00 C ATOM 779 CD LYS A 50 -7.617 0.749 -8.687 1.00 0.00 C ATOM 780 CE LYS A 50 -7.182 -0.206 -9.801 1.00 0.00 C ATOM 781 NZ LYS A 50 -7.663 -1.581 -9.489 1.00 0.00 N ATOM 0 H LYS A 50 -4.719 3.040 -7.022 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.383 4.623 -8.670 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.854 2.390 -6.659 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.183 3.154 -7.507 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.117 2.593 -9.704 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.765 1.855 -8.869 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.443 0.290 -7.713 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -8.687 0.946 -8.761 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -7.587 0.125 -10.757 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -6.096 -0.201 -9.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -7.054 -2.278 -9.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.630 -1.735 -8.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.641 -1.691 -9.824 1.00 0.00 H new ATOM 795 N LEU A 51 -6.536 5.160 -5.430 1.00 0.00 N ATOM 796 CA LEU A 51 -7.014 6.122 -4.440 1.00 0.00 C ATOM 797 C LEU A 51 -6.334 7.462 -4.664 1.00 0.00 C ATOM 798 O LEU A 51 -6.976 8.509 -4.629 1.00 0.00 O ATOM 799 CB LEU A 51 -6.782 5.612 -3.008 1.00 0.00 C ATOM 800 CG LEU A 51 -8.136 5.216 -2.375 1.00 0.00 C ATOM 801 CD1 LEU A 51 -9.093 6.423 -2.350 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.774 4.073 -3.186 1.00 0.00 C ATOM 0 H LEU A 51 -5.934 4.425 -5.059 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.090 6.248 -4.563 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.110 4.754 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.301 6.385 -2.409 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.958 4.885 -1.352 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -10.041 6.126 -1.901 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.649 7.227 -1.763 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.267 6.771 -3.368 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.728 3.797 -2.737 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.938 4.402 -4.212 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.108 3.210 -3.184 1.00 0.00 H new ATOM 814 N ASN A 52 -5.034 7.407 -4.933 1.00 0.00 N ATOM 815 CA ASN A 52 -4.261 8.608 -5.217 1.00 0.00 C ATOM 816 C ASN A 52 -4.815 9.283 -6.461 1.00 0.00 C ATOM 817 O ASN A 52 -5.023 10.492 -6.484 1.00 0.00 O ATOM 818 CB ASN A 52 -2.815 8.211 -5.459 1.00 0.00 C ATOM 819 CG ASN A 52 -1.976 9.408 -5.889 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.469 10.141 -5.050 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.797 9.646 -7.158 1.00 0.00 N ATOM 0 H ASN A 52 -4.494 6.542 -4.960 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.322 9.298 -4.376 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.397 7.779 -4.549 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.771 7.439 -6.227 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.234 10.444 -7.453 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -2.220 9.034 -7.856 1.00 0.00 H new ATOM 828 N ASP A 53 -5.069 8.467 -7.482 1.00 0.00 N ATOM 829 CA ASP A 53 -5.625 8.944 -8.736 1.00 0.00 C ATOM 830 C ASP A 53 -6.983 9.567 -8.478 1.00 0.00 C ATOM 831 O ASP A 53 -7.340 10.596 -9.056 1.00 0.00 O ATOM 832 CB ASP A 53 -5.745 7.777 -9.735 1.00 0.00 C ATOM 833 CG ASP A 53 -4.365 7.336 -10.259 1.00 0.00 C ATOM 834 OD1 ASP A 53 -3.389 8.040 -10.031 1.00 0.00 O ATOM 835 OD2 ASP A 53 -4.308 6.287 -10.879 1.00 0.00 O ATOM 0 H ASP A 53 -4.894 7.462 -7.459 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.965 9.698 -9.166 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -6.238 6.933 -9.252 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.374 8.078 -10.573 1.00 0.00 H new ATOM 840 N ALA A 54 -7.716 8.935 -7.574 1.00 0.00 N ATOM 841 CA ALA A 54 -9.027 9.407 -7.176 1.00 0.00 C ATOM 842 C ALA A 54 -8.896 10.712 -6.395 1.00 0.00 C ATOM 843 O ALA A 54 -9.749 11.595 -6.501 1.00 0.00 O ATOM 844 CB ALA A 54 -9.724 8.351 -6.317 1.00 0.00 C ATOM 0 H ALA A 54 -7.417 8.083 -7.099 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.625 9.587 -8.069 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.709 8.714 -6.022 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.833 7.430 -6.890 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.128 8.155 -5.426 1.00 0.00 H new ATOM 850 N GLN A 55 -7.809 10.826 -5.617 1.00 0.00 N ATOM 851 CA GLN A 55 -7.563 12.034 -4.827 1.00 0.00 C ATOM 852 C GLN A 55 -6.722 13.037 -5.617 1.00 0.00 C ATOM 853 O GLN A 55 -6.400 14.121 -5.123 1.00 0.00 O ATOM 854 CB GLN A 55 -6.880 11.669 -3.500 1.00 0.00 C ATOM 855 CG GLN A 55 -7.964 11.471 -2.432 1.00 0.00 C ATOM 856 CD GLN A 55 -7.356 11.512 -1.035 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.646 12.417 -0.253 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.528 10.582 -0.674 1.00 0.00 N ATOM 0 H GLN A 55 -7.096 10.103 -5.521 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.520 12.505 -4.604 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -6.291 10.759 -3.615 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.191 12.458 -3.199 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.722 12.248 -2.527 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.466 10.516 -2.588 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.288 9.832 -1.323 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.116 10.600 0.259 1.00 0.00 H new ATOM 867 N ALA A 56 -6.383 12.664 -6.849 1.00 0.00 N ATOM 868 CA ALA A 56 -5.587 13.524 -7.722 1.00 0.00 C ATOM 869 C ALA A 56 -6.431 14.669 -8.266 1.00 0.00 C ATOM 870 O ALA A 56 -7.616 14.494 -8.558 1.00 0.00 O ATOM 871 CB ALA A 56 -5.011 12.709 -8.886 1.00 0.00 C ATOM 0 H ALA A 56 -6.647 11.771 -7.266 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.769 13.941 -7.135 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.420 13.361 -9.529 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -4.377 11.914 -8.495 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.826 12.272 -9.463 1.00 0.00 H new