USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=5 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 26 GLN : amide:sc= -9.79! K(o=-18!,f=-1.8) USER MOD Set 1.2: A 55 GLN : amide:sc= -7.74! K(o=-18!,f=-1.8) USER MOD Set 2.1: A 40 GLN : amide:sc= 0.163 K(o=0.4,f=-0.62) USER MOD Set 2.2: A 43 ASN : amide:sc= 0.241 K(o=0.4,f=-0.62!) USER MOD Set 3.1: A 21 ASN : amide:sc= -2.72 K(o=-5.5,f=-2.1) USER MOD Set 3.2: A 52 ASN : amide:sc= -2.79 K(o=-5.5,f=-11!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.853 USER MOD Single : A 18 ASN : amide:sc= -2.19 X(o=-2.2,f=-2.3) USER MOD Single : A 23 ASN : amide:sc= -2.55 K(o=-2.5,f=-0.25) USER MOD Single : A 28 LYS NZ :NH3+ -140:sc= -2.27 (180deg=-4.89!) USER MOD Single : A 33 SER OG : rot 73:sc= 0.867 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -96:sc= 0.0507 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 1.2 (180deg=1.2) USER MOD ----------------------------------------------------------------- ATOM 164 N TRP A 11 7.460 -2.846 2.401 1.00 0.00 N ATOM 165 CA TRP A 11 7.614 -2.528 1.007 1.00 0.00 C ATOM 166 C TRP A 11 6.445 -1.705 0.480 1.00 0.00 C ATOM 167 O TRP A 11 6.632 -0.642 -0.088 1.00 0.00 O ATOM 168 CB TRP A 11 7.677 -3.845 0.227 1.00 0.00 C ATOM 169 CG TRP A 11 8.182 -3.572 -1.130 1.00 0.00 C ATOM 170 CD1 TRP A 11 9.477 -3.478 -1.431 1.00 0.00 C ATOM 171 CD2 TRP A 11 7.439 -3.353 -2.360 1.00 0.00 C ATOM 172 NE1 TRP A 11 9.599 -3.181 -2.778 1.00 0.00 N ATOM 173 CE2 TRP A 11 8.366 -3.108 -3.396 1.00 0.00 C ATOM 174 CE3 TRP A 11 6.068 -3.337 -2.673 1.00 0.00 C ATOM 175 CZ2 TRP A 11 7.949 -2.858 -4.703 1.00 0.00 C ATOM 176 CZ3 TRP A 11 5.644 -3.087 -3.987 1.00 0.00 C ATOM 177 CH2 TRP A 11 6.582 -2.848 -5.001 1.00 0.00 C ATOM 0 HA TRP A 11 8.522 -1.939 0.882 1.00 0.00 H new ATOM 0 HB2 TRP A 11 8.329 -4.554 0.737 1.00 0.00 H new ATOM 0 HB3 TRP A 11 6.688 -4.301 0.177 1.00 0.00 H new ATOM 0 HD1 TRP A 11 10.295 -3.611 -0.739 1.00 0.00 H new ATOM 0 HE1 TRP A 11 10.489 -3.034 -3.255 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.338 -3.518 -1.898 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 8.676 -2.673 -5.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.589 -3.079 -4.218 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.250 -2.656 -6.011 1.00 0.00 H new ATOM 188 N ALA A 12 5.239 -2.203 0.656 1.00 0.00 N ATOM 189 CA ALA A 12 4.075 -1.483 0.167 1.00 0.00 C ATOM 190 C ALA A 12 3.766 -0.223 0.965 1.00 0.00 C ATOM 191 O ALA A 12 3.221 0.731 0.429 1.00 0.00 O ATOM 192 CB ALA A 12 2.857 -2.375 0.167 1.00 0.00 C ATOM 0 H ALA A 12 5.037 -3.086 1.124 1.00 0.00 H new ATOM 0 HA ALA A 12 4.322 -1.177 -0.850 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.997 -1.816 -0.203 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.036 -3.235 -0.478 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.658 -2.719 1.182 1.00 0.00 H new ATOM 198 N THR A 13 4.051 -0.247 2.257 1.00 0.00 N ATOM 199 CA THR A 13 3.700 0.890 3.104 1.00 0.00 C ATOM 200 C THR A 13 4.347 2.162 2.616 1.00 0.00 C ATOM 201 O THR A 13 3.661 3.164 2.456 1.00 0.00 O ATOM 202 CB THR A 13 4.099 0.639 4.570 1.00 0.00 C ATOM 203 OG1 THR A 13 3.382 -0.477 5.074 1.00 0.00 O ATOM 204 CG2 THR A 13 3.779 1.877 5.421 1.00 0.00 C ATOM 0 H THR A 13 4.513 -1.019 2.737 1.00 0.00 H new ATOM 0 HA THR A 13 2.617 1.004 3.047 1.00 0.00 H new ATOM 0 HB THR A 13 5.169 0.438 4.617 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.638 -0.637 6.006 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.064 1.691 6.456 1.00 0.00 H new ATOM 0 HG22 THR A 13 4.335 2.734 5.040 1.00 0.00 H new ATOM 0 HG23 THR A 13 2.710 2.086 5.371 1.00 0.00 H new ATOM 212 N TRP A 14 5.644 2.114 2.350 1.00 0.00 N ATOM 213 CA TRP A 14 6.335 3.289 1.854 1.00 0.00 C ATOM 214 C TRP A 14 5.871 3.590 0.406 1.00 0.00 C ATOM 215 O TRP A 14 5.689 4.754 0.049 1.00 0.00 O ATOM 216 CB TRP A 14 7.869 3.089 1.970 1.00 0.00 C ATOM 217 CG TRP A 14 8.473 3.191 0.619 1.00 0.00 C ATOM 218 CD1 TRP A 14 8.695 4.333 -0.066 1.00 0.00 C ATOM 219 CD2 TRP A 14 8.856 2.112 -0.240 1.00 0.00 C ATOM 220 NE1 TRP A 14 9.156 4.005 -1.322 1.00 0.00 N ATOM 221 CE2 TRP A 14 9.276 2.641 -1.470 1.00 0.00 C ATOM 222 CE3 TRP A 14 8.867 0.732 -0.065 1.00 0.00 C ATOM 223 CZ2 TRP A 14 9.680 1.818 -2.499 1.00 0.00 C ATOM 224 CZ3 TRP A 14 9.278 -0.101 -1.098 1.00 0.00 C ATOM 225 CH2 TRP A 14 9.677 0.439 -2.315 1.00 0.00 C ATOM 0 H TRP A 14 6.229 1.287 2.468 1.00 0.00 H new ATOM 0 HA TRP A 14 6.086 4.160 2.459 1.00 0.00 H new ATOM 0 HB2 TRP A 14 8.298 3.841 2.632 1.00 0.00 H new ATOM 0 HB3 TRP A 14 8.090 2.116 2.409 1.00 0.00 H new ATOM 0 HD1 TRP A 14 8.538 5.334 0.307 1.00 0.00 H new ATOM 0 HE1 TRP A 14 9.380 4.685 -2.049 1.00 0.00 H new ATOM 0 HE3 TRP A 14 8.555 0.307 0.877 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 9.997 2.240 -3.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 9.288 -1.171 -0.955 1.00 0.00 H new ATOM 0 HH2 TRP A 14 9.985 -0.213 -3.119 1.00 0.00 H new ATOM 236 N GLU A 15 5.685 2.535 -0.422 1.00 0.00 N ATOM 237 CA GLU A 15 5.257 2.721 -1.814 1.00 0.00 C ATOM 238 C GLU A 15 3.930 3.469 -1.894 1.00 0.00 C ATOM 239 O GLU A 15 3.776 4.423 -2.658 1.00 0.00 O ATOM 240 CB GLU A 15 5.031 1.340 -2.429 1.00 0.00 C ATOM 241 CG GLU A 15 6.346 0.604 -2.651 1.00 0.00 C ATOM 242 CD GLU A 15 6.991 1.006 -3.984 1.00 0.00 C ATOM 243 OE1 GLU A 15 7.092 2.193 -4.249 1.00 0.00 O ATOM 244 OE2 GLU A 15 7.381 0.115 -4.718 1.00 0.00 O ATOM 0 H GLU A 15 5.824 1.562 -0.148 1.00 0.00 H new ATOM 0 HA GLU A 15 6.025 3.292 -2.336 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.389 0.750 -1.775 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.507 1.445 -3.379 1.00 0.00 H new ATOM 0 HG2 GLU A 15 7.031 0.824 -1.832 1.00 0.00 H new ATOM 0 HG3 GLU A 15 6.170 -0.472 -2.639 1.00 0.00 H new ATOM 251 N ILE A 16 2.994 3.017 -1.092 1.00 0.00 N ATOM 252 CA ILE A 16 1.661 3.601 -1.019 1.00 0.00 C ATOM 253 C ILE A 16 1.749 4.979 -0.394 1.00 0.00 C ATOM 254 O ILE A 16 1.114 5.926 -0.847 1.00 0.00 O ATOM 255 CB ILE A 16 0.819 2.625 -0.197 1.00 0.00 C ATOM 256 CG1 ILE A 16 0.826 1.305 -0.973 1.00 0.00 C ATOM 257 CG2 ILE A 16 -0.628 3.122 0.002 1.00 0.00 C ATOM 258 CD1 ILE A 16 0.146 0.226 -0.157 1.00 0.00 C ATOM 0 H ILE A 16 3.131 2.226 -0.463 1.00 0.00 H new ATOM 0 HA ILE A 16 1.202 3.742 -1.998 1.00 0.00 H new ATOM 0 HB ILE A 16 1.237 2.517 0.804 1.00 0.00 H new ATOM 0 HG12 ILE A 16 0.313 1.430 -1.926 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.851 1.011 -1.199 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -1.185 2.394 0.592 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -0.616 4.079 0.524 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -1.107 3.245 -0.969 1.00 0.00 H new ATOM 0 HD11 ILE A 16 0.154 -0.711 -0.714 1.00 0.00 H new ATOM 0 HD12 ILE A 16 0.678 0.093 0.785 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -0.884 0.518 0.046 1.00 0.00 H new ATOM 270 N PHE A 17 2.575 5.079 0.628 1.00 0.00 N ATOM 271 CA PHE A 17 2.791 6.355 1.311 1.00 0.00 C ATOM 272 C PHE A 17 3.440 7.391 0.386 1.00 0.00 C ATOM 273 O PHE A 17 3.370 8.592 0.654 1.00 0.00 O ATOM 274 CB PHE A 17 3.700 6.156 2.528 1.00 0.00 C ATOM 275 CG PHE A 17 2.917 6.162 3.828 1.00 0.00 C ATOM 276 CD1 PHE A 17 1.830 7.038 4.022 1.00 0.00 C ATOM 277 CD2 PHE A 17 3.294 5.287 4.853 1.00 0.00 C ATOM 278 CE1 PHE A 17 1.137 7.027 5.236 1.00 0.00 C ATOM 279 CE2 PHE A 17 2.595 5.275 6.062 1.00 0.00 C ATOM 280 CZ PHE A 17 1.516 6.144 6.256 1.00 0.00 C ATOM 0 H PHE A 17 3.110 4.299 1.009 1.00 0.00 H new ATOM 0 HA PHE A 17 1.813 6.722 1.621 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.235 5.211 2.431 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.451 6.946 2.553 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.533 7.716 3.235 1.00 0.00 H new ATOM 0 HD2 PHE A 17 4.129 4.618 4.708 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.307 7.701 5.388 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.888 4.594 6.848 1.00 0.00 H new ATOM 0 HZ PHE A 17 0.976 6.134 7.191 1.00 0.00 H new ATOM 290 N ASN A 18 4.075 6.923 -0.691 1.00 0.00 N ATOM 291 CA ASN A 18 4.740 7.823 -1.637 1.00 0.00 C ATOM 292 C ASN A 18 3.743 8.396 -2.633 1.00 0.00 C ATOM 293 O ASN A 18 4.130 8.961 -3.660 1.00 0.00 O ATOM 294 CB ASN A 18 5.866 7.084 -2.378 1.00 0.00 C ATOM 295 CG ASN A 18 7.095 6.928 -1.481 1.00 0.00 C ATOM 296 OD1 ASN A 18 8.165 6.561 -1.963 1.00 0.00 O ATOM 297 ND2 ASN A 18 7.011 7.184 -0.202 1.00 0.00 N ATOM 0 H ASN A 18 4.143 5.934 -0.929 1.00 0.00 H new ATOM 0 HA ASN A 18 5.173 8.649 -1.072 1.00 0.00 H new ATOM 0 HB2 ASN A 18 5.515 6.102 -2.696 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.136 7.633 -3.280 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.832 7.079 0.394 1.00 0.00 H new ATOM 0 HD22 ASN A 18 6.124 7.489 0.200 1.00 0.00 H new ATOM 304 N LEU A 19 2.459 8.266 -2.314 1.00 0.00 N ATOM 305 CA LEU A 19 1.420 8.786 -3.172 1.00 0.00 C ATOM 306 C LEU A 19 1.127 10.219 -2.795 1.00 0.00 C ATOM 307 O LEU A 19 0.841 10.507 -1.629 1.00 0.00 O ATOM 308 CB LEU A 19 0.162 7.939 -3.051 1.00 0.00 C ATOM 309 CG LEU A 19 0.368 6.591 -3.757 1.00 0.00 C ATOM 310 CD1 LEU A 19 -0.972 5.908 -3.981 1.00 0.00 C ATOM 311 CD2 LEU A 19 1.035 6.793 -5.108 1.00 0.00 C ATOM 0 H LEU A 19 2.122 7.805 -1.469 1.00 0.00 H new ATOM 0 HA LEU A 19 1.758 8.750 -4.208 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.077 7.776 -2.000 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.685 8.465 -3.493 1.00 0.00 H new ATOM 0 HG LEU A 19 1.003 5.973 -3.122 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -0.814 4.953 -4.482 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.459 5.738 -3.021 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -1.605 6.543 -4.601 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.173 5.827 -5.594 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.406 7.427 -5.733 1.00 0.00 H new ATOM 0 HD23 LEU A 19 2.005 7.270 -4.967 1.00 0.00 H new ATOM 323 N PRO A 20 1.238 11.131 -3.729 1.00 0.00 N ATOM 324 CA PRO A 20 1.030 12.556 -3.437 1.00 0.00 C ATOM 325 C PRO A 20 -0.426 12.974 -3.205 1.00 0.00 C ATOM 326 O PRO A 20 -0.677 14.172 -3.042 1.00 0.00 O ATOM 327 CB PRO A 20 1.616 13.303 -4.649 1.00 0.00 C ATOM 328 CG PRO A 20 2.134 12.267 -5.595 1.00 0.00 C ATOM 329 CD PRO A 20 1.574 10.920 -5.148 1.00 0.00 C ATOM 0 HA PRO A 20 1.515 12.796 -2.491 1.00 0.00 H new ATOM 0 HB2 PRO A 20 0.853 13.916 -5.129 1.00 0.00 H new ATOM 0 HB3 PRO A 20 2.416 13.975 -4.338 1.00 0.00 H new ATOM 0 HG2 PRO A 20 1.825 12.491 -6.616 1.00 0.00 H new ATOM 0 HG3 PRO A 20 3.224 12.251 -5.588 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.696 10.639 -5.729 1.00 0.00 H new ATOM 0 HD3 PRO A 20 2.306 10.122 -5.271 1.00 0.00 H new ATOM 337 N ASN A 21 -1.395 12.037 -3.209 1.00 0.00 N ATOM 338 CA ASN A 21 -2.782 12.442 -3.019 1.00 0.00 C ATOM 339 C ASN A 21 -3.470 11.628 -1.924 1.00 0.00 C ATOM 340 O ASN A 21 -4.634 11.880 -1.610 1.00 0.00 O ATOM 341 CB ASN A 21 -3.535 12.306 -4.347 1.00 0.00 C ATOM 342 CG ASN A 21 -2.777 13.012 -5.472 1.00 0.00 C ATOM 343 OD1 ASN A 21 -2.374 14.165 -5.327 1.00 0.00 O ATOM 344 ND2 ASN A 21 -2.563 12.384 -6.594 1.00 0.00 N ATOM 0 H ASN A 21 -1.243 11.036 -3.337 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.794 13.483 -2.695 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.662 11.252 -4.593 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.533 12.733 -4.250 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.062 12.849 -7.351 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -2.897 11.428 -6.715 1.00 0.00 H new ATOM 351 N LEU A 22 -2.755 10.665 -1.327 1.00 0.00 N ATOM 352 CA LEU A 22 -3.338 9.853 -0.262 1.00 0.00 C ATOM 353 C LEU A 22 -3.485 10.616 1.043 1.00 0.00 C ATOM 354 O LEU A 22 -2.896 11.679 1.250 1.00 0.00 O ATOM 355 CB LEU A 22 -2.467 8.642 0.052 1.00 0.00 C ATOM 356 CG LEU A 22 -2.495 7.609 -1.070 1.00 0.00 C ATOM 357 CD1 LEU A 22 -1.716 6.359 -0.625 1.00 0.00 C ATOM 358 CD2 LEU A 22 -3.936 7.209 -1.374 1.00 0.00 C ATOM 0 H LEU A 22 -1.789 10.435 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.317 9.557 -0.639 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.440 8.968 0.219 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.809 8.180 0.978 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.041 8.039 -1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.732 5.617 -1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.684 6.633 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.179 5.941 0.269 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -3.947 6.471 -2.176 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.391 6.781 -0.481 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -4.501 8.089 -1.682 1.00 0.00 H new ATOM 370 N ASN A 23 -4.247 9.992 1.930 1.00 0.00 N ATOM 371 CA ASN A 23 -4.490 10.480 3.268 1.00 0.00 C ATOM 372 C ASN A 23 -4.139 9.349 4.228 1.00 0.00 C ATOM 373 O ASN A 23 -4.222 8.175 3.854 1.00 0.00 O ATOM 374 CB ASN A 23 -5.963 10.875 3.417 1.00 0.00 C ATOM 375 CG ASN A 23 -6.244 11.374 4.828 1.00 0.00 C ATOM 376 OD1 ASN A 23 -5.648 12.351 5.279 1.00 0.00 O ATOM 377 ND2 ASN A 23 -7.124 10.749 5.554 1.00 0.00 N ATOM 0 H ASN A 23 -4.722 9.112 1.728 1.00 0.00 H new ATOM 0 HA ASN A 23 -3.886 11.362 3.482 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.212 11.652 2.694 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -6.599 10.018 3.195 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.323 11.069 6.502 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.615 9.939 5.175 1.00 0.00 H new ATOM 384 N GLY A 24 -3.737 9.695 5.447 1.00 0.00 N ATOM 385 CA GLY A 24 -3.364 8.692 6.445 1.00 0.00 C ATOM 386 C GLY A 24 -4.401 7.571 6.538 1.00 0.00 C ATOM 387 O GLY A 24 -4.069 6.449 6.908 1.00 0.00 O ATOM 0 H GLY A 24 -3.660 10.660 5.769 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.393 8.268 6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -3.257 9.170 7.419 1.00 0.00 H new ATOM 391 N VAL A 25 -5.652 7.882 6.192 1.00 0.00 N ATOM 392 CA VAL A 25 -6.726 6.894 6.235 1.00 0.00 C ATOM 393 C VAL A 25 -6.592 5.890 5.091 1.00 0.00 C ATOM 394 O VAL A 25 -6.664 4.681 5.311 1.00 0.00 O ATOM 395 CB VAL A 25 -8.082 7.602 6.145 1.00 0.00 C ATOM 396 CG1 VAL A 25 -9.206 6.558 6.099 1.00 0.00 C ATOM 397 CG2 VAL A 25 -8.268 8.490 7.381 1.00 0.00 C ATOM 0 H VAL A 25 -5.943 8.808 5.880 1.00 0.00 H new ATOM 0 HA VAL A 25 -6.657 6.351 7.178 1.00 0.00 H new ATOM 0 HB VAL A 25 -8.116 8.211 5.242 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -10.170 7.063 6.035 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -9.073 5.918 5.226 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -9.175 5.950 7.003 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -9.231 8.997 7.323 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -8.235 7.874 8.280 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -7.470 9.231 7.420 1.00 0.00 H new ATOM 407 N GLN A 26 -6.412 6.407 3.872 1.00 0.00 N ATOM 408 CA GLN A 26 -6.290 5.570 2.690 1.00 0.00 C ATOM 409 C GLN A 26 -5.014 4.760 2.717 1.00 0.00 C ATOM 410 O GLN A 26 -5.031 3.559 2.451 1.00 0.00 O ATOM 411 CB GLN A 26 -6.316 6.473 1.465 1.00 0.00 C ATOM 412 CG GLN A 26 -7.684 7.171 1.401 1.00 0.00 C ATOM 413 CD GLN A 26 -7.535 8.683 1.259 1.00 0.00 C ATOM 414 OE1 GLN A 26 -8.444 9.429 1.621 1.00 0.00 O ATOM 415 NE2 GLN A 26 -6.450 9.186 0.754 1.00 0.00 N ATOM 0 H GLN A 26 -6.348 7.408 3.685 1.00 0.00 H new ATOM 0 HA GLN A 26 -7.119 4.863 2.661 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.516 7.212 1.522 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -6.146 5.889 0.560 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -8.254 6.780 0.558 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -8.252 6.944 2.303 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -5.695 8.570 0.453 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -6.353 10.197 0.658 1.00 0.00 H new ATOM 424 N VAL A 27 -3.911 5.417 3.058 1.00 0.00 N ATOM 425 CA VAL A 27 -2.634 4.731 3.124 1.00 0.00 C ATOM 426 C VAL A 27 -2.723 3.602 4.138 1.00 0.00 C ATOM 427 O VAL A 27 -2.399 2.454 3.833 1.00 0.00 O ATOM 428 CB VAL A 27 -1.522 5.705 3.528 1.00 0.00 C ATOM 429 CG1 VAL A 27 -0.180 4.971 3.460 1.00 0.00 C ATOM 430 CG2 VAL A 27 -1.507 6.900 2.570 1.00 0.00 C ATOM 0 H VAL A 27 -3.878 6.410 3.289 1.00 0.00 H new ATOM 0 HA VAL A 27 -2.397 4.325 2.141 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.696 6.068 4.541 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.622 5.652 3.745 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -0.195 4.122 4.143 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -0.010 4.616 2.443 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -0.715 7.590 2.861 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.327 6.549 1.554 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -2.468 7.412 2.612 1.00 0.00 H new ATOM 440 N LYS A 28 -3.214 3.941 5.330 1.00 0.00 N ATOM 441 CA LYS A 28 -3.392 2.961 6.390 1.00 0.00 C ATOM 442 C LYS A 28 -4.289 1.838 5.895 1.00 0.00 C ATOM 443 O LYS A 28 -4.099 0.693 6.261 1.00 0.00 O ATOM 444 CB LYS A 28 -4.012 3.618 7.629 1.00 0.00 C ATOM 445 CG LYS A 28 -4.016 2.634 8.813 1.00 0.00 C ATOM 446 CD LYS A 28 -5.348 2.727 9.576 1.00 0.00 C ATOM 447 CE LYS A 28 -6.256 1.551 9.188 1.00 0.00 C ATOM 448 NZ LYS A 28 -6.662 1.677 7.758 1.00 0.00 N ATOM 0 H LYS A 28 -3.494 4.889 5.581 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.418 2.555 6.665 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.449 4.513 7.894 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.031 3.936 7.408 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.866 1.617 8.451 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.187 2.858 9.485 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.163 2.716 10.650 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.843 3.671 9.347 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.732 0.608 9.345 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -7.139 1.535 9.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -7.661 1.406 7.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.537 2.661 7.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.072 1.052 7.173 1.00 0.00 H new ATOM 462 N ALA A 29 -5.269 2.192 5.064 1.00 0.00 N ATOM 463 CA ALA A 29 -6.205 1.220 4.516 1.00 0.00 C ATOM 464 C ALA A 29 -5.493 0.233 3.605 1.00 0.00 C ATOM 465 O ALA A 29 -5.798 -0.962 3.617 1.00 0.00 O ATOM 466 CB ALA A 29 -7.292 1.943 3.718 1.00 0.00 C ATOM 0 H ALA A 29 -5.433 3.151 4.756 1.00 0.00 H new ATOM 0 HA ALA A 29 -6.652 0.673 5.346 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -7.990 1.212 3.310 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.828 2.630 4.373 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.833 2.502 2.902 1.00 0.00 H new ATOM 472 N PHE A 30 -4.544 0.735 2.813 1.00 0.00 N ATOM 473 CA PHE A 30 -3.813 -0.108 1.911 1.00 0.00 C ATOM 474 C PHE A 30 -2.845 -0.959 2.704 1.00 0.00 C ATOM 475 O PHE A 30 -2.735 -2.164 2.489 1.00 0.00 O ATOM 476 CB PHE A 30 -3.139 0.768 0.860 1.00 0.00 C ATOM 477 CG PHE A 30 -4.233 1.499 0.098 1.00 0.00 C ATOM 478 CD1 PHE A 30 -5.331 0.780 -0.400 1.00 0.00 C ATOM 479 CD2 PHE A 30 -4.182 2.890 -0.080 1.00 0.00 C ATOM 480 CE1 PHE A 30 -6.357 1.441 -1.064 1.00 0.00 C ATOM 481 CE2 PHE A 30 -5.215 3.544 -0.741 1.00 0.00 C ATOM 482 CZ PHE A 30 -6.301 2.818 -1.232 1.00 0.00 C ATOM 0 H PHE A 30 -4.276 1.719 2.789 1.00 0.00 H new ATOM 0 HA PHE A 30 -4.470 -0.796 1.379 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.461 1.479 1.332 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.541 0.160 0.181 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -5.378 -0.291 -0.267 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.340 3.452 0.297 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -7.198 0.884 -1.449 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.177 4.615 -0.875 1.00 0.00 H new ATOM 0 HZ PHE A 30 -7.102 3.330 -1.745 1.00 0.00 H new ATOM 492 N ILE A 31 -2.207 -0.322 3.669 1.00 0.00 N ATOM 493 CA ILE A 31 -1.301 -1.003 4.571 1.00 0.00 C ATOM 494 C ILE A 31 -2.093 -1.962 5.460 1.00 0.00 C ATOM 495 O ILE A 31 -1.610 -3.030 5.834 1.00 0.00 O ATOM 496 CB ILE A 31 -0.511 0.033 5.365 1.00 0.00 C ATOM 497 CG1 ILE A 31 0.407 0.759 4.375 1.00 0.00 C ATOM 498 CG2 ILE A 31 0.340 -0.637 6.453 1.00 0.00 C ATOM 499 CD1 ILE A 31 0.549 2.215 4.767 1.00 0.00 C ATOM 0 H ILE A 31 -2.303 0.678 3.848 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.579 -1.605 4.018 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.195 0.724 5.858 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.387 0.282 4.359 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.001 0.684 3.367 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.892 0.125 7.003 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.309 -1.181 7.139 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.042 -1.331 5.990 1.00 0.00 H new ATOM 0 HD11 ILE A 31 1.203 2.721 4.057 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.432 2.691 4.760 1.00 0.00 H new ATOM 0 HD13 ILE A 31 0.978 2.282 5.767 1.00 0.00 H new ATOM 511 N ASP A 32 -3.327 -1.582 5.780 1.00 0.00 N ATOM 512 CA ASP A 32 -4.179 -2.455 6.591 1.00 0.00 C ATOM 513 C ASP A 32 -4.398 -3.761 5.824 1.00 0.00 C ATOM 514 O ASP A 32 -4.371 -4.851 6.398 1.00 0.00 O ATOM 515 CB ASP A 32 -5.529 -1.789 6.889 1.00 0.00 C ATOM 516 CG ASP A 32 -6.347 -2.665 7.835 1.00 0.00 C ATOM 517 OD1 ASP A 32 -6.156 -2.546 9.035 1.00 0.00 O ATOM 518 OD2 ASP A 32 -7.149 -3.445 7.347 1.00 0.00 O ATOM 0 H ASP A 32 -3.754 -0.699 5.500 1.00 0.00 H new ATOM 0 HA ASP A 32 -3.690 -2.651 7.545 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -5.369 -0.808 7.336 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -6.078 -1.631 5.961 1.00 0.00 H new ATOM 523 N SER A 33 -4.580 -3.620 4.505 1.00 0.00 N ATOM 524 CA SER A 33 -4.770 -4.767 3.617 1.00 0.00 C ATOM 525 C SER A 33 -3.471 -5.568 3.493 1.00 0.00 C ATOM 526 O SER A 33 -3.497 -6.773 3.236 1.00 0.00 O ATOM 527 CB SER A 33 -5.221 -4.288 2.235 1.00 0.00 C ATOM 528 OG SER A 33 -6.379 -3.475 2.373 1.00 0.00 O ATOM 0 H SER A 33 -4.599 -2.717 4.030 1.00 0.00 H new ATOM 0 HA SER A 33 -5.539 -5.413 4.041 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.422 -3.724 1.755 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.437 -5.143 1.594 1.00 0.00 H new ATOM 0 HG SER A 33 -6.127 -2.610 2.759 1.00 0.00 H new ATOM 534 N LEU A 34 -2.336 -4.881 3.682 1.00 0.00 N ATOM 535 CA LEU A 34 -1.016 -5.523 3.598 1.00 0.00 C ATOM 536 C LEU A 34 -0.944 -6.670 4.601 1.00 0.00 C ATOM 537 O LEU A 34 -0.443 -7.753 4.301 1.00 0.00 O ATOM 538 CB LEU A 34 0.089 -4.498 3.959 1.00 0.00 C ATOM 539 CG LEU A 34 1.032 -4.207 2.801 1.00 0.00 C ATOM 540 CD1 LEU A 34 1.447 -5.504 2.097 1.00 0.00 C ATOM 541 CD2 LEU A 34 0.316 -3.246 1.857 1.00 0.00 C ATOM 0 H LEU A 34 -2.305 -3.884 3.893 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.869 -5.894 2.584 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.378 -3.568 4.283 1.00 0.00 H new ATOM 0 HB3 LEU A 34 0.665 -4.876 4.803 1.00 0.00 H new ATOM 0 HG LEU A 34 1.954 -3.748 3.158 1.00 0.00 H new ATOM 0 HD11 LEU A 34 2.121 -5.271 1.273 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.954 -6.157 2.807 1.00 0.00 H new ATOM 0 HD13 LEU A 34 0.561 -6.007 1.710 1.00 0.00 H new ATOM 0 HD21 LEU A 34 0.965 -3.015 1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -0.602 -3.709 1.494 1.00 0.00 H new ATOM 0 HD23 LEU A 34 0.072 -2.327 2.390 1.00 0.00 H new ATOM 553 N ARG A 35 -1.463 -6.399 5.792 1.00 0.00 N ATOM 554 CA ARG A 35 -1.492 -7.380 6.875 1.00 0.00 C ATOM 555 C ARG A 35 -2.346 -8.578 6.474 1.00 0.00 C ATOM 556 O ARG A 35 -1.989 -9.730 6.728 1.00 0.00 O ATOM 557 CB ARG A 35 -2.098 -6.735 8.124 1.00 0.00 C ATOM 558 CG ARG A 35 -1.239 -5.548 8.579 1.00 0.00 C ATOM 559 CD ARG A 35 -2.026 -4.712 9.592 1.00 0.00 C ATOM 560 NE ARG A 35 -2.422 -5.538 10.729 1.00 0.00 N ATOM 561 CZ ARG A 35 -2.260 -5.120 11.979 1.00 0.00 C ATOM 562 NH1 ARG A 35 -3.176 -4.387 12.544 1.00 0.00 N ATOM 563 NH2 ARG A 35 -1.185 -5.443 12.638 1.00 0.00 N ATOM 0 H ARG A 35 -1.874 -5.498 6.036 1.00 0.00 H new ATOM 0 HA ARG A 35 -0.475 -7.714 7.079 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.113 -6.398 7.912 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.167 -7.471 8.925 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.312 -5.906 9.028 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.962 -4.935 7.721 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.417 -3.876 9.935 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.910 -4.288 9.116 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.832 -6.456 10.559 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -4.018 -4.134 12.026 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.052 -4.066 13.504 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.468 -6.017 12.194 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -1.060 -5.122 13.598 1.00 0.00 H new ATOM 577 N ASP A 36 -3.477 -8.276 5.840 1.00 0.00 N ATOM 578 CA ASP A 36 -4.414 -9.295 5.380 1.00 0.00 C ATOM 579 C ASP A 36 -3.807 -10.127 4.258 1.00 0.00 C ATOM 580 O ASP A 36 -4.191 -11.280 4.046 1.00 0.00 O ATOM 581 CB ASP A 36 -5.708 -8.626 4.895 1.00 0.00 C ATOM 582 CG ASP A 36 -6.763 -9.684 4.570 1.00 0.00 C ATOM 583 OD1 ASP A 36 -7.434 -10.127 5.487 1.00 0.00 O ATOM 584 OD2 ASP A 36 -6.881 -10.037 3.407 1.00 0.00 O ATOM 0 H ASP A 36 -3.768 -7.321 5.632 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.638 -9.960 6.214 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -6.085 -7.950 5.662 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -5.504 -8.022 4.011 1.00 0.00 H new ATOM 589 N ASP A 37 -2.855 -9.530 3.549 1.00 0.00 N ATOM 590 CA ASP A 37 -2.184 -10.199 2.451 1.00 0.00 C ATOM 591 C ASP A 37 -0.923 -9.439 2.055 1.00 0.00 C ATOM 592 O ASP A 37 -0.997 -8.336 1.505 1.00 0.00 O ATOM 593 CB ASP A 37 -3.115 -10.329 1.241 1.00 0.00 C ATOM 594 CG ASP A 37 -2.586 -11.403 0.284 1.00 0.00 C ATOM 595 OD1 ASP A 37 -1.435 -11.306 -0.116 1.00 0.00 O ATOM 596 OD2 ASP A 37 -3.340 -12.305 -0.040 1.00 0.00 O ATOM 0 H ASP A 37 -2.532 -8.578 3.720 1.00 0.00 H new ATOM 0 HA ASP A 37 -1.906 -11.199 2.785 1.00 0.00 H new ATOM 0 HB2 ASP A 37 -4.121 -10.589 1.572 1.00 0.00 H new ATOM 0 HB3 ASP A 37 -3.187 -9.373 0.723 1.00 0.00 H new ATOM 601 N PRO A 38 0.225 -10.009 2.320 1.00 0.00 N ATOM 602 CA PRO A 38 1.534 -9.386 1.987 1.00 0.00 C ATOM 603 C PRO A 38 1.852 -9.444 0.492 1.00 0.00 C ATOM 604 O PRO A 38 2.543 -8.570 -0.035 1.00 0.00 O ATOM 605 CB PRO A 38 2.546 -10.186 2.820 1.00 0.00 C ATOM 606 CG PRO A 38 1.766 -11.179 3.620 1.00 0.00 C ATOM 607 CD PRO A 38 0.416 -11.316 2.962 1.00 0.00 C ATOM 0 HA PRO A 38 1.548 -8.321 2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 38 3.264 -10.690 2.174 1.00 0.00 H new ATOM 0 HB3 PRO A 38 3.115 -9.525 3.474 1.00 0.00 H new ATOM 0 HG2 PRO A 38 2.280 -12.140 3.648 1.00 0.00 H new ATOM 0 HG3 PRO A 38 1.659 -10.844 4.652 1.00 0.00 H new ATOM 0 HD2 PRO A 38 0.402 -12.128 2.235 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -0.368 -11.526 3.690 1.00 0.00 H new ATOM 615 N SER A 39 1.331 -10.469 -0.183 1.00 0.00 N ATOM 616 CA SER A 39 1.550 -10.630 -1.621 1.00 0.00 C ATOM 617 C SER A 39 0.765 -9.579 -2.399 1.00 0.00 C ATOM 618 O SER A 39 1.133 -9.211 -3.516 1.00 0.00 O ATOM 619 CB SER A 39 1.121 -12.031 -2.066 1.00 0.00 C ATOM 620 OG SER A 39 1.587 -12.267 -3.389 1.00 0.00 O ATOM 0 H SER A 39 0.757 -11.198 0.241 1.00 0.00 H new ATOM 0 HA SER A 39 2.613 -10.500 -1.826 1.00 0.00 H new ATOM 0 HB2 SER A 39 1.526 -12.781 -1.386 1.00 0.00 H new ATOM 0 HB3 SER A 39 0.035 -12.120 -2.029 1.00 0.00 H new ATOM 0 HG SER A 39 1.315 -13.164 -3.676 1.00 0.00 H new ATOM 626 N GLN A 40 -0.326 -9.110 -1.794 1.00 0.00 N ATOM 627 CA GLN A 40 -1.185 -8.109 -2.416 1.00 0.00 C ATOM 628 C GLN A 40 -0.566 -6.733 -2.410 1.00 0.00 C ATOM 629 O GLN A 40 -1.108 -5.840 -3.033 1.00 0.00 O ATOM 630 CB GLN A 40 -2.530 -8.029 -1.682 1.00 0.00 C ATOM 631 CG GLN A 40 -3.380 -9.263 -1.982 1.00 0.00 C ATOM 632 CD GLN A 40 -3.901 -9.217 -3.416 1.00 0.00 C ATOM 633 OE1 GLN A 40 -4.630 -8.298 -3.785 1.00 0.00 O ATOM 634 NE2 GLN A 40 -3.564 -10.159 -4.253 1.00 0.00 N ATOM 0 H GLN A 40 -0.635 -9.410 -0.869 1.00 0.00 H new ATOM 0 HA GLN A 40 -1.325 -8.425 -3.450 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.360 -7.950 -0.608 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -3.064 -7.129 -1.988 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.787 -10.165 -1.833 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -4.217 -9.313 -1.286 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.959 -10.921 -3.947 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.905 -10.133 -5.214 1.00 0.00 H new ATOM 643 N SER A 41 0.547 -6.560 -1.708 1.00 0.00 N ATOM 644 CA SER A 41 1.182 -5.251 -1.591 1.00 0.00 C ATOM 645 C SER A 41 1.146 -4.458 -2.894 1.00 0.00 C ATOM 646 O SER A 41 0.857 -3.267 -2.869 1.00 0.00 O ATOM 647 CB SER A 41 2.642 -5.450 -1.169 1.00 0.00 C ATOM 648 OG SER A 41 3.281 -6.327 -2.088 1.00 0.00 O ATOM 0 H SER A 41 1.029 -7.309 -1.211 1.00 0.00 H new ATOM 0 HA SER A 41 0.625 -4.680 -0.848 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.159 -4.491 -1.144 1.00 0.00 H new ATOM 0 HB3 SER A 41 2.688 -5.864 -0.162 1.00 0.00 H new ATOM 0 HG SER A 41 3.261 -7.241 -1.735 1.00 0.00 H new ATOM 654 N ALA A 42 1.386 -5.116 -4.018 1.00 0.00 N ATOM 655 CA ALA A 42 1.348 -4.445 -5.309 1.00 0.00 C ATOM 656 C ALA A 42 -0.074 -4.008 -5.663 1.00 0.00 C ATOM 657 O ALA A 42 -0.283 -2.959 -6.272 1.00 0.00 O ATOM 658 CB ALA A 42 1.871 -5.392 -6.378 1.00 0.00 C ATOM 0 H ALA A 42 1.608 -6.110 -4.063 1.00 0.00 H new ATOM 0 HA ALA A 42 1.973 -3.554 -5.256 1.00 0.00 H new ATOM 0 HB1 ALA A 42 1.845 -4.896 -7.348 1.00 0.00 H new ATOM 0 HB2 ALA A 42 2.897 -5.676 -6.143 1.00 0.00 H new ATOM 0 HB3 ALA A 42 1.246 -6.285 -6.411 1.00 0.00 H new ATOM 664 N ASN A 43 -1.042 -4.823 -5.264 1.00 0.00 N ATOM 665 CA ASN A 43 -2.443 -4.544 -5.502 1.00 0.00 C ATOM 666 C ASN A 43 -2.897 -3.397 -4.611 1.00 0.00 C ATOM 667 O ASN A 43 -3.649 -2.529 -5.016 1.00 0.00 O ATOM 668 CB ASN A 43 -3.271 -5.793 -5.218 1.00 0.00 C ATOM 669 CG ASN A 43 -4.655 -5.695 -5.857 1.00 0.00 C ATOM 670 OD1 ASN A 43 -5.110 -4.612 -6.230 1.00 0.00 O ATOM 671 ND2 ASN A 43 -5.353 -6.781 -6.008 1.00 0.00 N ATOM 0 H ASN A 43 -0.872 -5.697 -4.766 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.583 -4.257 -6.544 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -2.752 -6.672 -5.601 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -3.373 -5.928 -4.141 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.278 -6.737 -6.435 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.976 -7.677 -5.699 1.00 0.00 H new ATOM 678 N LEU A 44 -2.391 -3.420 -3.390 1.00 0.00 N ATOM 679 CA LEU A 44 -2.674 -2.410 -2.391 1.00 0.00 C ATOM 680 C LEU A 44 -2.103 -1.124 -2.908 1.00 0.00 C ATOM 681 O LEU A 44 -2.715 -0.067 -2.813 1.00 0.00 O ATOM 682 CB LEU A 44 -2.059 -2.874 -1.061 1.00 0.00 C ATOM 683 CG LEU A 44 -2.531 -4.318 -0.842 1.00 0.00 C ATOM 684 CD1 LEU A 44 -2.080 -4.894 0.472 1.00 0.00 C ATOM 685 CD2 LEU A 44 -4.033 -4.376 -0.922 1.00 0.00 C ATOM 0 H LEU A 44 -1.762 -4.153 -3.062 1.00 0.00 H new ATOM 0 HA LEU A 44 -3.737 -2.256 -2.207 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -0.971 -2.823 -1.098 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -2.380 -2.232 -0.240 1.00 0.00 H new ATOM 0 HG LEU A 44 -2.078 -4.921 -1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.446 -5.916 0.566 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -0.991 -4.893 0.515 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.476 -4.290 1.289 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -4.366 -5.402 -0.766 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -4.463 -3.734 -0.153 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.359 -4.034 -1.904 1.00 0.00 H new ATOM 697 N LEU A 45 -0.959 -1.281 -3.552 1.00 0.00 N ATOM 698 CA LEU A 45 -0.298 -0.188 -4.226 1.00 0.00 C ATOM 699 C LEU A 45 -1.217 0.304 -5.321 1.00 0.00 C ATOM 700 O LEU A 45 -1.394 1.492 -5.528 1.00 0.00 O ATOM 701 CB LEU A 45 0.955 -0.710 -4.935 1.00 0.00 C ATOM 702 CG LEU A 45 2.234 -0.184 -4.343 1.00 0.00 C ATOM 703 CD1 LEU A 45 2.157 1.336 -4.128 1.00 0.00 C ATOM 704 CD2 LEU A 45 2.427 -0.970 -3.062 1.00 0.00 C ATOM 0 H LEU A 45 -0.466 -2.172 -3.620 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.049 0.588 -3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.963 -1.799 -4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 45 0.910 -0.434 -5.989 1.00 0.00 H new ATOM 0 HG LEU A 45 3.093 -0.318 -5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 45 3.094 1.691 -3.699 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.985 1.830 -5.084 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.337 1.566 -3.448 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.343 -0.643 -2.569 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.578 -0.800 -2.400 1.00 0.00 H new ATOM 0 HD23 LEU A 45 2.499 -2.032 -3.294 1.00 0.00 H new ATOM 716 N ALA A 46 -1.774 -0.679 -6.027 1.00 0.00 N ATOM 717 CA ALA A 46 -2.666 -0.439 -7.149 1.00 0.00 C ATOM 718 C ALA A 46 -3.887 0.315 -6.688 1.00 0.00 C ATOM 719 O ALA A 46 -4.296 1.312 -7.281 1.00 0.00 O ATOM 720 CB ALA A 46 -3.114 -1.783 -7.727 1.00 0.00 C ATOM 0 H ALA A 46 -1.615 -1.667 -5.832 1.00 0.00 H new ATOM 0 HA ALA A 46 -2.139 0.146 -7.903 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -3.784 -1.612 -8.570 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -2.242 -2.343 -8.065 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -3.636 -2.354 -6.959 1.00 0.00 H new ATOM 726 N GLU A 47 -4.428 -0.173 -5.591 1.00 0.00 N ATOM 727 CA GLU A 47 -5.570 0.417 -4.969 1.00 0.00 C ATOM 728 C GLU A 47 -5.199 1.798 -4.474 1.00 0.00 C ATOM 729 O GLU A 47 -6.011 2.723 -4.465 1.00 0.00 O ATOM 730 CB GLU A 47 -5.961 -0.468 -3.809 1.00 0.00 C ATOM 731 CG GLU A 47 -6.625 -1.771 -4.298 1.00 0.00 C ATOM 732 CD GLU A 47 -7.753 -1.482 -5.294 1.00 0.00 C ATOM 733 OE1 GLU A 47 -8.649 -0.723 -4.954 1.00 0.00 O ATOM 734 OE2 GLU A 47 -7.699 -2.021 -6.387 1.00 0.00 O ATOM 0 H GLU A 47 -4.075 -1.000 -5.109 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.402 0.508 -5.667 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.077 -0.707 -3.217 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.647 0.069 -3.154 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.876 -2.409 -4.768 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.022 -2.321 -3.445 1.00 0.00 H new ATOM 741 N ALA A 48 -3.941 1.911 -4.085 1.00 0.00 N ATOM 742 CA ALA A 48 -3.398 3.160 -3.611 1.00 0.00 C ATOM 743 C ALA A 48 -3.285 4.130 -4.763 1.00 0.00 C ATOM 744 O ALA A 48 -3.678 5.288 -4.653 1.00 0.00 O ATOM 745 CB ALA A 48 -2.015 2.928 -3.018 1.00 0.00 C ATOM 0 H ALA A 48 -3.274 1.139 -4.091 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.058 3.570 -2.847 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.609 3.874 -2.661 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.089 2.228 -2.186 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.356 2.515 -3.782 1.00 0.00 H new ATOM 751 N LYS A 49 -2.771 3.623 -5.885 1.00 0.00 N ATOM 752 CA LYS A 49 -2.634 4.432 -7.085 1.00 0.00 C ATOM 753 C LYS A 49 -4.017 4.879 -7.494 1.00 0.00 C ATOM 754 O LYS A 49 -4.216 5.992 -7.964 1.00 0.00 O ATOM 755 CB LYS A 49 -2.037 3.611 -8.239 1.00 0.00 C ATOM 756 CG LYS A 49 -0.625 3.073 -7.918 1.00 0.00 C ATOM 757 CD LYS A 49 0.131 4.009 -6.975 1.00 0.00 C ATOM 758 CE LYS A 49 1.576 3.523 -6.803 1.00 0.00 C ATOM 759 NZ LYS A 49 2.412 4.044 -7.921 1.00 0.00 N ATOM 0 H LYS A 49 -2.446 2.661 -5.982 1.00 0.00 H new ATOM 0 HA LYS A 49 -1.975 5.275 -6.877 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -2.698 2.774 -8.464 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -1.991 4.231 -9.135 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -0.706 2.085 -7.464 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -0.061 2.954 -8.843 1.00 0.00 H new ATOM 0 HD2 LYS A 49 0.125 5.024 -7.374 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -0.368 4.044 -6.006 1.00 0.00 H new ATOM 0 HE2 LYS A 49 1.974 3.864 -5.847 1.00 0.00 H new ATOM 0 HE3 LYS A 49 1.605 2.433 -6.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 3.392 3.715 -7.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 2.036 3.698 -8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 2.393 5.084 -7.913 1.00 0.00 H new ATOM 773 N LYS A 50 -4.969 3.974 -7.281 1.00 0.00 N ATOM 774 CA LYS A 50 -6.362 4.237 -7.598 1.00 0.00 C ATOM 775 C LYS A 50 -6.917 5.318 -6.687 1.00 0.00 C ATOM 776 O LYS A 50 -7.643 6.206 -7.140 1.00 0.00 O ATOM 777 CB LYS A 50 -7.184 2.948 -7.477 1.00 0.00 C ATOM 778 CG LYS A 50 -6.996 2.091 -8.733 1.00 0.00 C ATOM 779 CD LYS A 50 -7.452 0.659 -8.442 1.00 0.00 C ATOM 780 CE LYS A 50 -8.943 0.645 -8.088 1.00 0.00 C ATOM 781 NZ LYS A 50 -9.458 -0.750 -8.151 1.00 0.00 N ATOM 0 H LYS A 50 -4.795 3.049 -6.888 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.428 4.592 -8.626 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -6.873 2.389 -6.595 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -8.239 3.190 -7.345 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.571 2.507 -9.560 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -5.949 2.097 -9.038 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.270 0.027 -9.311 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.871 0.244 -7.619 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.094 1.054 -7.089 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -9.497 1.280 -8.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -10.470 -0.758 -7.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -9.328 -1.125 -9.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.937 -1.343 -7.474 1.00 0.00 H new ATOM 795 N LEU A 51 -6.543 5.259 -5.412 1.00 0.00 N ATOM 796 CA LEU A 51 -6.993 6.272 -4.458 1.00 0.00 C ATOM 797 C LEU A 51 -6.308 7.589 -4.779 1.00 0.00 C ATOM 798 O LEU A 51 -6.945 8.638 -4.840 1.00 0.00 O ATOM 799 CB LEU A 51 -6.696 5.851 -3.002 1.00 0.00 C ATOM 800 CG LEU A 51 -8.012 5.543 -2.261 1.00 0.00 C ATOM 801 CD1 LEU A 51 -8.868 6.813 -2.140 1.00 0.00 C ATOM 802 CD2 LEU A 51 -8.795 4.456 -3.019 1.00 0.00 C ATOM 0 H LEU A 51 -5.941 4.536 -5.019 1.00 0.00 H new ATOM 0 HA LEU A 51 -8.074 6.383 -4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.051 4.973 -2.994 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.158 6.647 -2.488 1.00 0.00 H new ATOM 0 HG LEU A 51 -7.775 5.184 -1.259 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -9.794 6.579 -1.614 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -8.317 7.572 -1.584 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -9.101 7.191 -3.135 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -9.724 4.242 -2.491 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -9.022 4.806 -4.026 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.194 3.549 -3.078 1.00 0.00 H new ATOM 814 N ASN A 52 -5.001 7.506 -5.001 1.00 0.00 N ATOM 815 CA ASN A 52 -4.202 8.673 -5.342 1.00 0.00 C ATOM 816 C ASN A 52 -4.680 9.305 -6.643 1.00 0.00 C ATOM 817 O ASN A 52 -4.821 10.517 -6.727 1.00 0.00 O ATOM 818 CB ASN A 52 -2.757 8.241 -5.509 1.00 0.00 C ATOM 819 CG ASN A 52 -1.869 9.433 -5.846 1.00 0.00 C ATOM 820 OD1 ASN A 52 -1.448 10.159 -4.955 1.00 0.00 O ATOM 821 ND2 ASN A 52 -1.565 9.677 -7.089 1.00 0.00 N ATOM 0 H ASN A 52 -4.471 6.636 -4.950 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.300 9.408 -4.543 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -2.406 7.769 -4.591 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -2.685 7.494 -6.300 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -0.974 10.475 -7.322 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -1.918 9.070 -7.829 1.00 0.00 H new ATOM 828 N ASP A 53 -4.917 8.461 -7.648 1.00 0.00 N ATOM 829 CA ASP A 53 -5.376 8.924 -8.953 1.00 0.00 C ATOM 830 C ASP A 53 -6.701 9.644 -8.806 1.00 0.00 C ATOM 831 O ASP A 53 -6.921 10.714 -9.378 1.00 0.00 O ATOM 832 CB ASP A 53 -5.532 7.734 -9.909 1.00 0.00 C ATOM 833 CG ASP A 53 -5.975 8.223 -11.289 1.00 0.00 C ATOM 834 OD1 ASP A 53 -5.115 8.586 -12.073 1.00 0.00 O ATOM 835 OD2 ASP A 53 -7.172 8.235 -11.536 1.00 0.00 O ATOM 0 H ASP A 53 -4.797 7.450 -7.580 1.00 0.00 H new ATOM 0 HA ASP A 53 -4.638 9.613 -9.364 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -4.587 7.197 -9.991 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -6.264 7.031 -9.511 1.00 0.00 H new ATOM 840 N ALA A 54 -7.562 9.044 -8.004 1.00 0.00 N ATOM 841 CA ALA A 54 -8.867 9.601 -7.721 1.00 0.00 C ATOM 842 C ALA A 54 -8.707 10.903 -6.946 1.00 0.00 C ATOM 843 O ALA A 54 -9.506 11.831 -7.091 1.00 0.00 O ATOM 844 CB ALA A 54 -9.676 8.605 -6.893 1.00 0.00 C ATOM 0 H ALA A 54 -7.374 8.159 -7.533 1.00 0.00 H new ATOM 0 HA ALA A 54 -9.389 9.801 -8.657 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -10.659 9.024 -6.679 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -9.791 7.676 -7.452 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -9.156 8.403 -5.956 1.00 0.00 H new ATOM 850 N GLN A 55 -7.655 10.953 -6.125 1.00 0.00 N ATOM 851 CA GLN A 55 -7.361 12.129 -5.315 1.00 0.00 C ATOM 852 C GLN A 55 -6.452 13.101 -6.067 1.00 0.00 C ATOM 853 O GLN A 55 -6.158 14.195 -5.580 1.00 0.00 O ATOM 854 CB GLN A 55 -6.709 11.672 -4.011 1.00 0.00 C ATOM 855 CG GLN A 55 -7.784 11.077 -3.103 1.00 0.00 C ATOM 856 CD GLN A 55 -7.133 10.487 -1.871 1.00 0.00 C ATOM 857 OE1 GLN A 55 -7.221 11.062 -0.787 1.00 0.00 O ATOM 858 NE2 GLN A 55 -6.465 9.374 -1.984 1.00 0.00 N ATOM 0 H GLN A 55 -6.992 10.187 -6.006 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.287 12.660 -5.096 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -5.936 10.931 -4.215 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.222 12.513 -3.518 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -8.500 11.847 -2.816 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -8.341 10.307 -3.637 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -6.400 8.908 -2.889 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -6.007 8.969 -1.168 1.00 0.00 H new ATOM 867 N ALA A 56 -6.020 12.692 -7.260 1.00 0.00 N ATOM 868 CA ALA A 56 -5.152 13.524 -8.088 1.00 0.00 C ATOM 869 C ALA A 56 -5.970 14.582 -8.809 1.00 0.00 C ATOM 870 O ALA A 56 -7.105 14.326 -9.212 1.00 0.00 O ATOM 871 CB ALA A 56 -4.410 12.657 -9.112 1.00 0.00 C ATOM 0 H ALA A 56 -6.258 11.790 -7.673 1.00 0.00 H new ATOM 0 HA ALA A 56 -4.424 14.016 -7.443 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -3.766 13.288 -9.724 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.803 11.917 -8.590 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.133 12.149 -9.751 1.00 0.00 H new