USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 343 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 40 SER OG : rot -79:sc= 1.22 USER MOD Set 1.2: A 41 GLN : amide:sc= -1.43! C(o=-0.88!,f=-5.8!) USER MOD Set 1.3: A 44 ASN : amide:sc= -0.679! K(o=-0.88!,f=-2.8) USER MOD Set 2.1: A 24 ASN : amide:sc= -6.98! C(o=-7.8!,f=-2.2!) USER MOD Set 2.2: A 27 GLN : amide:sc= -0.792 K(o=-7.8,f=-2.9) USER MOD Set 3.1: A 22 ASN : amide:sc= -4.08! K(o=-9.1!,f=-2.3) USER MOD Set 3.2: A 53 ASN : amide:sc= -5.03! K(o=-9.1!,f=-2.3) USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0015) USER MOD Single : A 29 ASN : amide:sc= -2.3! K(o=-2.3!,f=-0.36) USER MOD Single : A 33 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 34 SER OG : rot 77:sc= 0.401 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -94:sc= 0.00102 USER MOD Single : A 50 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0837) USER MOD Single : A 51 LYS NZ :NH3+ -163:sc= -0.153 (180deg=-0.808) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.553 -2.868 71.125 1.00 23.31 N ATOM 168 CA GLN A 11 -7.085 -4.015 71.892 1.00 35.21 C ATOM 169 C GLN A 11 -7.157 -5.275 71.046 1.00 31.32 C ATOM 170 O GLN A 11 -6.291 -6.151 71.124 1.00 14.42 O ATOM 171 CB GLN A 11 -7.948 -4.196 73.141 1.00 43.44 C ATOM 172 CG GLN A 11 -7.767 -2.991 74.062 1.00 25.43 C ATOM 173 CD GLN A 11 -8.664 -3.131 75.289 1.00 5.02 C ATOM 174 OE1 GLN A 11 -9.597 -3.936 75.290 1.00 45.33 O ATOM 175 NE2 GLN A 11 -8.436 -2.391 76.339 1.00 62.12 N ATOM 0 HA GLN A 11 -6.051 -3.837 72.187 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -8.996 -4.299 72.860 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -7.666 -5.111 73.662 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.725 -2.912 74.371 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -8.011 -2.074 73.526 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -7.663 -1.725 76.336 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -9.031 -2.478 77.163 1.00 62.12 H new ATOM 184 N ASN A 12 -8.206 -5.355 70.232 1.00 13.41 N ATOM 185 CA ASN A 12 -8.394 -6.506 69.371 1.00 72.10 C ATOM 186 C ASN A 12 -7.195 -6.705 68.457 1.00 64.04 C ATOM 187 O ASN A 12 -6.781 -7.831 68.205 1.00 71.12 O ATOM 188 CB ASN A 12 -9.656 -6.326 68.524 1.00 65.50 C ATOM 189 CG ASN A 12 -9.962 -7.606 67.755 1.00 14.44 C ATOM 190 OD1 ASN A 12 -9.731 -7.675 66.548 1.00 30.24 O ATOM 191 ND2 ASN A 12 -10.479 -8.627 68.383 1.00 22.34 N ATOM 0 H ASN A 12 -8.930 -4.641 70.154 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.500 -7.387 70.004 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.499 -6.068 69.165 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.520 -5.499 67.828 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -10.692 -9.484 67.873 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -10.669 -8.567 69.383 1.00 22.34 H new ATOM 198 N ALA A 13 -6.646 -5.600 67.957 1.00 31.21 N ATOM 199 CA ALA A 13 -5.505 -5.681 67.059 1.00 71.52 C ATOM 200 C ALA A 13 -4.300 -6.290 67.737 1.00 24.53 C ATOM 201 O ALA A 13 -3.562 -7.035 67.107 1.00 54.55 O ATOM 202 CB ALA A 13 -5.143 -4.276 66.574 1.00 63.24 C ATOM 0 H ALA A 13 -6.969 -4.653 68.157 1.00 31.21 H new ATOM 0 HA ALA A 13 -5.784 -6.320 66.221 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -4.288 -4.333 65.900 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -5.993 -3.843 66.046 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -4.890 -3.650 67.429 1.00 63.24 H new ATOM 208 N PHE A 14 -4.083 -5.980 69.008 1.00 65.22 N ATOM 209 CA PHE A 14 -2.914 -6.530 69.673 1.00 35.44 C ATOM 210 C PHE A 14 -2.941 -8.053 69.643 1.00 4.41 C ATOM 211 O PHE A 14 -1.953 -8.684 69.276 1.00 71.43 O ATOM 212 CB PHE A 14 -2.872 -6.031 71.120 1.00 55.01 C ATOM 213 CG PHE A 14 -1.592 -6.474 71.787 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.427 -5.714 71.627 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.568 -7.635 72.569 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.763 -6.114 72.247 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.378 -8.034 73.191 1.00 42.42 C ATOM 218 CZ PHE A 14 0.787 -7.274 73.030 1.00 2.31 C ATOM 0 H PHE A 14 -4.675 -5.376 69.579 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.019 -6.198 69.147 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.943 -4.944 71.140 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.730 -6.417 71.671 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.446 -4.818 71.024 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.466 -8.222 72.693 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.661 -5.528 72.121 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.359 -8.929 73.795 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.704 -7.583 73.510 1.00 2.31 H new ATOM 228 N TRP A 15 -4.086 -8.643 69.985 1.00 12.23 N ATOM 229 CA TRP A 15 -4.212 -10.099 69.938 1.00 25.15 C ATOM 230 C TRP A 15 -4.036 -10.665 68.535 1.00 25.25 C ATOM 231 O TRP A 15 -3.445 -11.730 68.361 1.00 74.33 O ATOM 232 CB TRP A 15 -5.561 -10.540 70.511 1.00 34.13 C ATOM 233 CG TRP A 15 -5.558 -10.340 71.990 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.159 -9.326 72.646 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.936 -11.178 73.002 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.938 -9.481 74.004 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.190 -10.612 74.274 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.179 -12.363 72.938 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.711 -11.202 75.443 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.696 -12.961 74.114 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.961 -12.381 75.363 1.00 14.45 C ATOM 0 H TRP A 15 -4.923 -8.148 70.291 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.404 -10.499 70.550 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.368 -9.965 70.056 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.744 -11.588 70.275 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.720 -8.525 72.187 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -6.284 -8.840 74.717 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.968 -12.815 71.980 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.917 -10.753 76.403 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -3.118 -13.871 74.056 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.586 -12.844 76.264 1.00 14.45 H new ATOM 252 N GLU A 16 -4.572 -9.970 67.535 1.00 74.21 N ATOM 253 CA GLU A 16 -4.471 -10.466 66.170 1.00 41.10 C ATOM 254 C GLU A 16 -3.035 -10.540 65.687 1.00 51.32 C ATOM 255 O GLU A 16 -2.687 -11.454 64.939 1.00 41.00 O ATOM 256 CB GLU A 16 -5.284 -9.582 65.213 1.00 2.25 C ATOM 257 CG GLU A 16 -6.788 -9.687 65.514 1.00 70.52 C ATOM 258 CD GLU A 16 -7.290 -11.115 65.302 1.00 51.23 C ATOM 259 OE1 GLU A 16 -6.606 -11.872 64.632 1.00 3.24 O ATOM 260 OE2 GLU A 16 -8.360 -11.423 65.798 1.00 0.43 O ATOM 0 H GLU A 16 -5.068 -9.085 67.641 1.00 74.21 H new ATOM 0 HA GLU A 16 -4.877 -11.478 66.175 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -4.962 -8.545 65.307 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.093 -9.883 64.183 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -6.979 -9.379 66.542 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.340 -9.004 64.869 1.00 70.52 H new ATOM 267 N ILE A 17 -2.188 -9.595 66.088 1.00 1.12 N ATOM 268 CA ILE A 17 -0.819 -9.664 65.620 1.00 74.12 C ATOM 269 C ILE A 17 -0.217 -10.968 66.125 1.00 52.43 C ATOM 270 O ILE A 17 0.470 -11.686 65.398 1.00 71.24 O ATOM 271 CB ILE A 17 0.026 -8.489 66.141 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.632 -7.131 65.812 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.408 -8.540 65.486 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.213 -7.106 64.395 1.00 11.10 C ATOM 0 H ILE A 17 -2.413 -8.814 66.704 1.00 1.12 H new ATOM 0 HA ILE A 17 -0.819 -9.615 64.531 1.00 74.12 H new ATOM 0 HB ILE A 17 0.106 -8.580 67.224 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.424 -6.927 66.533 1.00 21.11 H new ATOM 0 HG13 ILE A 17 0.106 -6.335 65.916 1.00 21.11 H new ATOM 0 HG21 ILE A 17 2.014 -7.710 65.850 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.895 -9.482 65.737 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.301 -8.464 64.404 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.666 -6.133 64.205 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.417 -7.283 63.672 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.970 -7.884 64.298 1.00 11.10 H new ATOM 286 N LEU A 18 -0.500 -11.256 67.396 1.00 13.32 N ATOM 287 CA LEU A 18 -0.017 -12.469 68.045 1.00 64.35 C ATOM 288 C LEU A 18 -0.567 -13.728 67.391 1.00 73.55 C ATOM 289 O LEU A 18 0.111 -14.754 67.328 1.00 1.11 O ATOM 290 CB LEU A 18 -0.456 -12.456 69.514 1.00 23.24 C ATOM 291 CG LEU A 18 0.073 -11.203 70.233 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.318 -11.272 71.717 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.607 -11.121 70.111 1.00 62.50 C ATOM 0 H LEU A 18 -1.066 -10.658 67.998 1.00 13.32 H new ATOM 0 HA LEU A 18 1.069 -12.483 67.953 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.544 -12.482 69.573 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.088 -13.351 70.016 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.363 -10.317 69.772 1.00 32.10 H new ATOM 0 HD11 LEU A 18 0.054 -10.387 72.233 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.404 -11.314 71.806 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.118 -12.164 72.167 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.966 -10.229 70.625 1.00 62.50 H new ATOM 0 HD22 LEU A 18 2.056 -12.005 70.563 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.886 -11.070 69.059 1.00 62.50 H new ATOM 305 N HIS A 19 -1.822 -13.662 66.964 1.00 44.31 N ATOM 306 CA HIS A 19 -2.473 -14.827 66.386 1.00 21.24 C ATOM 307 C HIS A 19 -1.785 -15.376 65.133 1.00 30.12 C ATOM 308 O HIS A 19 -1.599 -16.576 65.027 1.00 12.43 O ATOM 309 CB HIS A 19 -3.921 -14.479 66.041 1.00 12.43 C ATOM 310 CG HIS A 19 -4.624 -15.710 65.541 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.865 -16.805 66.356 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.143 -16.036 64.311 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.502 -17.729 65.615 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.697 -17.313 64.362 1.00 31.43 N ATOM 0 H HIS A 19 -2.402 -12.824 67.007 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.414 -15.610 67.142 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.432 -14.087 66.920 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.948 -13.698 65.282 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.124 -15.400 63.439 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.818 -18.692 65.989 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.154 -17.821 63.604 1.00 31.43 H new ATOM 323 N LEU A 20 -1.413 -14.491 64.203 1.00 53.41 N ATOM 324 CA LEU A 20 -0.781 -14.895 62.928 1.00 33.53 C ATOM 325 C LEU A 20 0.158 -16.100 63.089 1.00 54.01 C ATOM 326 O LEU A 20 1.352 -15.910 63.324 1.00 31.14 O ATOM 327 CB LEU A 20 0.029 -13.717 62.355 1.00 25.23 C ATOM 328 CG LEU A 20 -0.746 -12.399 62.504 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.048 -11.266 61.854 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.104 -12.510 61.814 1.00 14.15 C ATOM 0 H LEU A 20 -1.536 -13.484 64.304 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.587 -15.183 62.253 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.986 -13.642 62.872 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.248 -13.898 61.303 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.893 -12.193 63.564 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.501 -10.330 61.959 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.018 -11.175 62.343 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.194 -11.484 60.796 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.646 -11.571 61.925 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.958 -12.722 60.755 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.679 -13.317 62.269 1.00 14.15 H new ATOM 342 N PRO A 21 -0.319 -17.340 62.992 1.00 5.43 N ATOM 343 CA PRO A 21 0.589 -18.512 63.183 1.00 4.55 C ATOM 344 C PRO A 21 1.622 -18.619 62.059 1.00 42.01 C ATOM 345 O PRO A 21 2.751 -19.065 62.259 1.00 40.55 O ATOM 346 CB PRO A 21 -0.366 -19.716 63.199 1.00 51.03 C ATOM 347 CG PRO A 21 -1.543 -19.286 62.384 1.00 52.01 C ATOM 348 CD PRO A 21 -1.697 -17.774 62.612 1.00 10.12 C ATOM 0 HA PRO A 21 1.182 -18.438 64.095 1.00 4.55 H new ATOM 0 HB2 PRO A 21 0.107 -20.601 62.773 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.662 -19.971 64.216 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.386 -19.506 61.328 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.443 -19.819 62.690 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.045 -17.265 61.713 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.418 -17.558 63.400 1.00 10.12 H new ATOM 356 N ASN A 22 1.180 -18.227 60.869 1.00 21.44 N ATOM 357 CA ASN A 22 1.997 -18.282 59.663 1.00 1.13 C ATOM 358 C ASN A 22 3.285 -17.469 59.767 1.00 54.44 C ATOM 359 O ASN A 22 4.300 -17.821 59.166 1.00 64.32 O ATOM 360 CB ASN A 22 1.182 -17.764 58.479 1.00 64.41 C ATOM 361 CG ASN A 22 -0.027 -18.672 58.231 1.00 1.31 C ATOM 362 OD1 ASN A 22 -0.062 -19.804 58.714 1.00 33.00 O ATOM 363 ND2 ASN A 22 -1.021 -18.242 57.489 1.00 41.12 N ATOM 0 H ASN A 22 0.241 -17.861 60.714 1.00 21.44 H new ATOM 0 HA ASN A 22 2.284 -19.324 59.525 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.847 -16.746 58.677 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.807 -17.726 57.587 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.824 -18.846 57.312 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.991 -17.304 57.090 1.00 41.12 H new ATOM 370 N LEU A 23 3.218 -16.339 60.470 1.00 72.44 N ATOM 371 CA LEU A 23 4.368 -15.433 60.571 1.00 24.15 C ATOM 372 C LEU A 23 5.202 -15.690 61.825 1.00 4.35 C ATOM 373 O LEU A 23 4.663 -15.992 62.890 1.00 20.33 O ATOM 374 CB LEU A 23 3.870 -13.987 60.602 1.00 62.31 C ATOM 375 CG LEU A 23 2.955 -13.694 59.403 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.619 -12.203 59.398 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.638 -14.070 58.081 1.00 50.21 C ATOM 0 H LEU A 23 2.388 -16.028 60.975 1.00 72.44 H new ATOM 0 HA LEU A 23 5.002 -15.613 59.702 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.328 -13.805 61.530 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.720 -13.305 60.590 1.00 62.31 H new ATOM 0 HG LEU A 23 2.048 -14.291 59.496 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.969 -11.979 58.552 1.00 2.41 H new ATOM 0 HD12 LEU A 23 2.110 -11.942 60.326 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.538 -11.623 59.313 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.967 -13.852 57.250 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.555 -13.492 57.968 1.00 50.21 H new ATOM 0 HD23 LEU A 23 3.877 -15.133 58.085 1.00 50.21 H new ATOM 389 N ASN A 24 6.526 -15.541 61.694 1.00 53.33 N ATOM 390 CA ASN A 24 7.421 -15.735 62.834 1.00 34.12 C ATOM 391 C ASN A 24 7.370 -14.499 63.732 1.00 21.20 C ATOM 392 O ASN A 24 6.701 -13.518 63.407 1.00 4.03 O ATOM 393 CB ASN A 24 8.860 -16.021 62.378 1.00 54.45 C ATOM 394 CG ASN A 24 9.519 -14.779 61.789 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.687 -14.827 61.401 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.848 -13.670 61.684 1.00 10.10 N ATOM 0 H ASN A 24 6.993 -15.290 60.822 1.00 53.33 H new ATOM 0 HA ASN A 24 7.085 -16.605 63.398 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.446 -16.378 63.225 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.855 -16.818 61.635 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.289 -12.843 61.281 1.00 10.10 H new ATOM 0 HD22 ASN A 24 7.881 -13.627 62.004 1.00 10.10 H new ATOM 403 N GLU A 25 8.019 -14.570 64.885 1.00 2.50 N ATOM 404 CA GLU A 25 7.972 -13.469 65.846 1.00 70.01 C ATOM 405 C GLU A 25 8.545 -12.141 65.328 1.00 23.41 C ATOM 406 O GLU A 25 8.058 -11.078 65.720 1.00 54.44 O ATOM 407 CB GLU A 25 8.740 -13.878 67.104 1.00 41.34 C ATOM 408 CG GLU A 25 8.035 -15.059 67.773 1.00 14.41 C ATOM 409 CD GLU A 25 8.754 -15.432 69.064 1.00 31.22 C ATOM 410 OE1 GLU A 25 9.827 -14.899 69.296 1.00 60.43 O ATOM 411 OE2 GLU A 25 8.223 -16.246 69.800 1.00 53.54 O ATOM 0 H GLU A 25 8.580 -15.369 65.180 1.00 2.50 H new ATOM 0 HA GLU A 25 6.916 -13.287 66.046 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.763 -14.151 66.845 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.800 -13.038 67.796 1.00 41.34 H new ATOM 0 HG2 GLU A 25 6.998 -14.801 67.986 1.00 14.41 H new ATOM 0 HG3 GLU A 25 8.018 -15.914 67.097 1.00 14.41 H new ATOM 418 N GLU A 26 9.585 -12.163 64.495 1.00 15.03 N ATOM 419 CA GLU A 26 10.158 -10.889 64.042 1.00 73.00 C ATOM 420 C GLU A 26 9.177 -10.050 63.213 1.00 60.10 C ATOM 421 O GLU A 26 9.131 -8.821 63.352 1.00 20.24 O ATOM 422 CB GLU A 26 11.409 -11.160 63.203 1.00 33.15 C ATOM 423 CG GLU A 26 12.483 -11.805 64.080 1.00 23.24 C ATOM 424 CD GLU A 26 13.758 -12.019 63.272 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.711 -11.832 62.067 1.00 64.52 O ATOM 426 OE2 GLU A 26 14.764 -12.364 63.868 1.00 33.33 O ATOM 0 H GLU A 26 10.033 -13.004 64.132 1.00 15.03 H new ATOM 0 HA GLU A 26 10.402 -10.318 64.938 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.164 -11.816 62.368 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.783 -10.229 62.778 1.00 33.15 H new ATOM 0 HG2 GLU A 26 12.691 -11.170 64.941 1.00 23.24 H new ATOM 0 HG3 GLU A 26 12.124 -12.759 64.467 1.00 23.24 H new ATOM 433 N GLN A 27 8.368 -10.697 62.378 1.00 53.11 N ATOM 434 CA GLN A 27 7.391 -9.954 61.588 1.00 10.33 C ATOM 435 C GLN A 27 6.391 -9.229 62.468 1.00 42.41 C ATOM 436 O GLN A 27 5.980 -8.109 62.163 1.00 34.43 O ATOM 437 CB GLN A 27 6.666 -10.891 60.628 1.00 64.43 C ATOM 438 CG GLN A 27 7.658 -11.427 59.593 1.00 31.30 C ATOM 439 CD GLN A 27 6.945 -12.366 58.629 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.824 -13.557 58.911 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.438 -11.897 57.521 1.00 5.41 N ATOM 0 H GLN A 27 8.367 -11.707 62.233 1.00 53.11 H new ATOM 0 HA GLN A 27 7.933 -9.202 61.015 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.217 -11.717 61.179 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.854 -10.361 60.129 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.106 -10.599 59.043 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.470 -11.954 60.094 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.541 -10.909 57.291 1.00 5.41 H new ATOM 0 HE22 GLN A 27 5.939 -12.519 56.885 1.00 5.41 H new ATOM 450 N ARG A 28 6.001 -9.866 63.567 1.00 62.14 N ATOM 451 CA ARG A 28 5.050 -9.246 64.472 1.00 4.15 C ATOM 452 C ARG A 28 5.575 -7.931 65.020 1.00 35.40 C ATOM 453 O ARG A 28 4.819 -6.974 65.183 1.00 32.24 O ATOM 454 CB ARG A 28 4.724 -10.196 65.621 1.00 51.12 C ATOM 455 CG ARG A 28 4.003 -11.431 65.076 1.00 62.14 C ATOM 456 CD ARG A 28 3.586 -12.313 66.249 1.00 71.02 C ATOM 457 NE ARG A 28 3.013 -13.577 65.786 1.00 31.13 N ATOM 458 CZ ARG A 28 3.756 -14.513 65.210 1.00 54.21 C ATOM 459 NH1 ARG A 28 5.018 -14.300 64.986 1.00 41.20 N ATOM 460 NH2 ARG A 28 3.216 -15.645 64.849 1.00 12.35 N ATOM 0 H ARG A 28 6.323 -10.793 63.846 1.00 62.14 H new ATOM 0 HA ARG A 28 4.142 -9.035 63.907 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.640 -10.493 66.132 1.00 51.12 H new ATOM 0 HB3 ARG A 28 4.098 -9.692 66.357 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.128 -11.133 64.498 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.658 -11.984 64.402 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.451 -12.513 66.882 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.857 -11.784 66.863 1.00 71.02 H new ATOM 0 HE ARG A 28 2.014 -13.743 65.910 1.00 31.13 H new ATOM 0 HH11 ARG A 28 5.440 -13.411 65.253 1.00 41.20 H new ATOM 0 HH12 ARG A 28 5.586 -15.022 64.543 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.222 -15.810 65.010 1.00 12.35 H new ATOM 0 HH22 ARG A 28 3.788 -16.364 64.406 1.00 12.35 H new ATOM 474 N ASN A 29 6.871 -7.880 65.298 1.00 24.15 N ATOM 475 CA ASN A 29 7.456 -6.658 65.817 1.00 60.44 C ATOM 476 C ASN A 29 7.223 -5.500 64.865 1.00 75.34 C ATOM 477 O ASN A 29 6.995 -4.370 65.297 1.00 70.51 O ATOM 478 CB ASN A 29 8.957 -6.830 66.053 1.00 73.24 C ATOM 479 CG ASN A 29 9.493 -5.632 66.830 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.702 -5.505 67.021 1.00 23.13 O ATOM 481 ND2 ASN A 29 8.657 -4.740 67.295 1.00 22.23 N ATOM 0 H ASN A 29 7.523 -8.655 65.175 1.00 24.15 H new ATOM 0 HA ASN A 29 6.970 -6.439 66.768 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.145 -7.750 66.607 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.477 -6.920 65.099 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.007 -3.937 67.817 1.00 22.23 H new ATOM 0 HD22 ASN A 29 7.655 -4.848 67.135 1.00 22.23 H new ATOM 488 N GLY A 30 7.312 -5.773 63.564 1.00 62.31 N ATOM 489 CA GLY A 30 7.140 -4.703 62.592 1.00 31.33 C ATOM 490 C GLY A 30 5.790 -4.001 62.731 1.00 73.22 C ATOM 491 O GLY A 30 5.728 -2.772 62.669 1.00 3.32 O ATOM 0 H GLY A 30 7.496 -6.696 63.171 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.940 -3.973 62.714 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.232 -5.112 61.586 1.00 31.33 H new ATOM 495 N PHE A 31 4.710 -4.756 62.951 1.00 73.50 N ATOM 496 CA PHE A 31 3.410 -4.115 63.128 1.00 73.42 C ATOM 497 C PHE A 31 3.377 -3.234 64.366 1.00 41.15 C ATOM 498 O PHE A 31 2.786 -2.154 64.356 1.00 74.33 O ATOM 499 CB PHE A 31 2.260 -5.132 63.198 1.00 34.44 C ATOM 500 CG PHE A 31 2.058 -5.798 61.854 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.328 -5.126 60.865 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.593 -7.066 61.588 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.127 -5.717 59.614 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.391 -7.657 60.332 1.00 64.45 C ATOM 505 CZ PHE A 31 1.657 -6.981 59.347 1.00 32.21 C ATOM 0 H PHE A 31 4.708 -5.774 63.009 1.00 73.50 H new ATOM 0 HA PHE A 31 3.266 -3.492 62.245 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.479 -5.886 63.955 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.342 -4.631 63.504 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.919 -4.148 61.070 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.159 -7.586 62.347 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.562 -5.196 58.855 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.801 -8.634 60.123 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.501 -7.438 58.381 1.00 32.21 H new ATOM 515 N ILE A 32 3.986 -3.715 65.448 1.00 5.31 N ATOM 516 CA ILE A 32 3.977 -2.966 66.695 1.00 13.12 C ATOM 517 C ILE A 32 4.608 -1.590 66.529 1.00 53.33 C ATOM 518 O ILE A 32 4.079 -0.592 67.019 1.00 22.52 O ATOM 519 CB ILE A 32 4.752 -3.750 67.763 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.085 -5.118 67.962 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.735 -2.977 69.087 1.00 2.52 C ATOM 522 CD1 ILE A 32 4.906 -5.984 68.929 1.00 12.55 C ATOM 0 H ILE A 32 4.483 -4.605 65.484 1.00 5.31 H new ATOM 0 HA ILE A 32 2.939 -2.829 66.998 1.00 13.12 H new ATOM 0 HB ILE A 32 5.784 -3.884 67.440 1.00 3.21 H new ATOM 0 HG12 ILE A 32 3.076 -4.983 68.353 1.00 51.24 H new ATOM 0 HG13 ILE A 32 3.990 -5.625 67.002 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.286 -3.537 69.842 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.202 -2.002 68.945 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.705 -2.841 69.416 1.00 2.52 H new ATOM 0 HD11 ILE A 32 4.417 -6.950 69.057 1.00 12.55 H new ATOM 0 HD12 ILE A 32 5.906 -6.135 68.523 1.00 12.55 H new ATOM 0 HD13 ILE A 32 4.978 -5.483 69.894 1.00 12.55 H new ATOM 534 N GLN A 33 5.749 -1.543 65.851 1.00 33.25 N ATOM 535 CA GLN A 33 6.440 -0.274 65.656 1.00 44.43 C ATOM 536 C GLN A 33 5.583 0.713 64.867 1.00 41.02 C ATOM 537 O GLN A 33 5.568 1.916 65.150 1.00 62.52 O ATOM 538 CB GLN A 33 7.740 -0.541 64.900 1.00 11.33 C ATOM 539 CG GLN A 33 8.647 -1.414 65.767 1.00 23.13 C ATOM 540 CD GLN A 33 9.936 -1.744 65.022 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.040 -1.495 63.820 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.909 -2.336 65.657 1.00 22.34 N ATOM 0 H GLN A 33 6.208 -2.353 65.434 1.00 33.25 H new ATOM 0 HA GLN A 33 6.644 0.169 66.631 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.530 -1.039 63.954 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.237 0.399 64.662 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.880 -0.896 66.698 1.00 23.13 H new ATOM 0 HG3 GLN A 33 8.128 -2.334 66.035 1.00 23.13 H new ATOM 0 HE21 GLN A 33 10.819 -2.540 66.652 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.760 -2.595 65.158 1.00 22.34 H new ATOM 551 N SER A 34 4.866 0.193 63.875 1.00 11.43 N ATOM 552 CA SER A 34 4.009 1.026 63.046 1.00 62.44 C ATOM 553 C SER A 34 2.930 1.715 63.865 1.00 44.14 C ATOM 554 O SER A 34 2.561 2.857 63.589 1.00 31.42 O ATOM 555 CB SER A 34 3.355 0.176 61.959 1.00 73.44 C ATOM 556 OG SER A 34 4.364 -0.505 61.224 1.00 55.11 O ATOM 0 H SER A 34 4.863 -0.797 63.629 1.00 11.43 H new ATOM 0 HA SER A 34 4.634 1.796 62.594 1.00 62.44 H new ATOM 0 HB2 SER A 34 2.668 -0.542 62.407 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.767 0.807 61.293 1.00 73.44 H new ATOM 0 HG SER A 34 4.690 -1.268 61.746 1.00 55.11 H new ATOM 562 N LEU A 35 2.403 1.005 64.859 1.00 61.32 N ATOM 563 CA LEU A 35 1.342 1.565 65.677 1.00 34.02 C ATOM 564 C LEU A 35 1.803 2.842 66.361 1.00 42.43 C ATOM 565 O LEU A 35 1.047 3.806 66.470 1.00 22.40 O ATOM 566 CB LEU A 35 0.923 0.528 66.733 1.00 22.42 C ATOM 567 CG LEU A 35 -0.274 1.032 67.563 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.557 1.009 66.720 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.455 0.121 68.783 1.00 41.21 C ATOM 0 H LEU A 35 2.689 0.059 65.111 1.00 61.32 H new ATOM 0 HA LEU A 35 0.493 1.810 65.038 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.660 -0.409 66.242 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.764 0.317 67.393 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.080 2.056 67.882 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.393 1.368 67.320 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.432 1.653 65.850 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.758 -0.010 66.391 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.300 0.471 69.376 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.643 -0.900 68.450 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.449 0.144 69.391 1.00 41.21 H new ATOM 581 N LYS A 36 3.045 2.841 66.826 1.00 14.21 N ATOM 582 CA LYS A 36 3.578 4.011 67.500 1.00 33.34 C ATOM 583 C LYS A 36 3.589 5.242 66.598 1.00 11.12 C ATOM 584 O LYS A 36 3.293 6.348 67.048 1.00 20.33 O ATOM 585 CB LYS A 36 5.005 3.711 67.974 1.00 73.11 C ATOM 586 CG LYS A 36 5.544 4.878 68.808 1.00 31.42 C ATOM 587 CD LYS A 36 6.987 4.583 69.216 1.00 4.15 C ATOM 588 CE LYS A 36 7.480 5.670 70.171 1.00 25.42 C ATOM 589 NZ LYS A 36 8.801 5.274 70.733 1.00 71.12 N ATOM 0 H LYS A 36 3.691 2.056 66.750 1.00 14.21 H new ATOM 0 HA LYS A 36 2.930 4.233 68.348 1.00 33.34 H new ATOM 0 HB2 LYS A 36 5.014 2.797 68.567 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.653 3.540 67.114 1.00 73.11 H new ATOM 0 HG2 LYS A 36 5.498 5.803 68.233 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.926 5.023 69.694 1.00 31.42 H new ATOM 0 HD2 LYS A 36 7.048 3.607 69.697 1.00 4.15 H new ATOM 0 HD3 LYS A 36 7.625 4.543 68.333 1.00 4.15 H new ATOM 0 HE2 LYS A 36 7.567 6.620 69.644 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.759 5.817 70.976 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 9.137 6.013 71.383 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 8.704 4.377 71.250 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 9.486 5.155 69.959 1.00 71.12 H new ATOM 603 N ASP A 37 3.972 5.056 65.335 1.00 24.34 N ATOM 604 CA ASP A 37 4.054 6.193 64.419 1.00 34.10 C ATOM 605 C ASP A 37 2.721 6.921 64.229 1.00 0.00 C ATOM 606 O ASP A 37 2.682 8.151 64.195 1.00 4.30 O ATOM 607 CB ASP A 37 4.551 5.701 63.060 1.00 73.02 C ATOM 608 CG ASP A 37 4.870 6.891 62.160 1.00 31.53 C ATOM 609 OD1 ASP A 37 4.787 8.009 62.640 1.00 40.14 O ATOM 610 OD2 ASP A 37 5.192 6.665 61.006 1.00 72.31 O ATOM 0 H ASP A 37 4.224 4.154 64.931 1.00 24.34 H new ATOM 0 HA ASP A 37 4.745 6.909 64.863 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.440 5.084 63.190 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.793 5.073 62.592 1.00 73.02 H new ATOM 615 N ASP A 38 1.631 6.162 64.104 1.00 14.53 N ATOM 616 CA ASP A 38 0.298 6.756 63.916 1.00 52.01 C ATOM 617 C ASP A 38 -0.790 5.935 64.631 1.00 55.12 C ATOM 618 O ASP A 38 -1.481 5.156 63.975 1.00 54.45 O ATOM 619 CB ASP A 38 -0.002 6.863 62.408 1.00 64.33 C ATOM 620 CG ASP A 38 -0.926 8.047 62.125 1.00 75.33 C ATOM 621 OD1 ASP A 38 -1.540 8.530 63.062 1.00 43.12 O ATOM 622 OD2 ASP A 38 -1.005 8.449 60.976 1.00 43.15 O ATOM 0 H ASP A 38 1.640 5.142 64.129 1.00 14.53 H new ATOM 0 HA ASP A 38 0.293 7.752 64.359 1.00 52.01 H new ATOM 0 HB2 ASP A 38 0.929 6.981 61.854 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -0.466 5.941 62.058 1.00 64.33 H new ATOM 627 N PRO A 39 -0.974 6.033 65.924 1.00 2.35 N ATOM 628 CA PRO A 39 -2.018 5.200 66.595 1.00 63.52 C ATOM 629 C PRO A 39 -3.422 5.429 66.011 1.00 2.21 C ATOM 630 O PRO A 39 -4.273 4.540 66.067 1.00 61.23 O ATOM 631 CB PRO A 39 -1.929 5.612 68.082 1.00 53.14 C ATOM 632 CG PRO A 39 -1.212 6.928 68.086 1.00 51.34 C ATOM 633 CD PRO A 39 -0.266 6.903 66.884 1.00 64.23 C ATOM 0 HA PRO A 39 -1.846 4.134 66.449 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -2.921 5.703 68.525 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.387 4.867 68.665 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -1.917 7.756 68.009 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.658 7.067 69.014 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.101 7.901 66.479 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.712 6.501 67.148 1.00 64.23 H new ATOM 641 N SER A 40 -3.661 6.618 65.458 1.00 4.33 N ATOM 642 CA SER A 40 -4.969 6.931 64.876 1.00 13.21 C ATOM 643 C SER A 40 -5.301 6.019 63.689 1.00 51.10 C ATOM 644 O SER A 40 -6.464 5.718 63.422 1.00 32.13 O ATOM 645 CB SER A 40 -4.965 8.381 64.399 1.00 51.14 C ATOM 646 OG SER A 40 -4.079 8.506 63.295 1.00 23.14 O ATOM 0 H SER A 40 -2.977 7.372 65.400 1.00 4.33 H new ATOM 0 HA SER A 40 -5.726 6.773 65.645 1.00 13.21 H new ATOM 0 HB2 SER A 40 -5.971 8.684 64.110 1.00 51.14 H new ATOM 0 HB3 SER A 40 -4.653 9.042 65.208 1.00 51.14 H new ATOM 0 HG SER A 40 -3.156 8.550 63.620 1.00 23.14 H new ATOM 652 N GLN A 41 -4.260 5.595 62.985 1.00 64.11 N ATOM 653 CA GLN A 41 -4.392 4.720 61.816 1.00 21.21 C ATOM 654 C GLN A 41 -4.378 3.250 62.202 1.00 63.34 C ATOM 655 O GLN A 41 -4.227 2.390 61.338 1.00 64.12 O ATOM 656 CB GLN A 41 -3.255 5.003 60.833 1.00 4.21 C ATOM 657 CG GLN A 41 -3.268 6.485 60.452 1.00 53.11 C ATOM 658 CD GLN A 41 -4.574 6.828 59.747 1.00 73.40 C ATOM 659 OE1 GLN A 41 -4.948 6.163 58.784 1.00 23.22 O ATOM 660 NE2 GLN A 41 -5.303 7.813 60.180 1.00 31.31 N ATOM 0 H GLN A 41 -3.296 5.846 63.205 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.354 4.932 61.350 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.297 4.740 61.283 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.369 4.386 59.942 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -3.154 7.100 61.345 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -2.423 6.709 59.801 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.992 8.365 60.980 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -6.186 8.034 59.720 1.00 31.31 H new ATOM 669 N SER A 42 -4.460 2.955 63.491 1.00 22.41 N ATOM 670 CA SER A 42 -4.363 1.567 63.923 1.00 32.10 C ATOM 671 C SER A 42 -5.428 0.688 63.289 1.00 23.14 C ATOM 672 O SER A 42 -5.171 -0.488 63.032 1.00 21.14 O ATOM 673 CB SER A 42 -4.524 1.502 65.439 1.00 2.01 C ATOM 674 OG SER A 42 -5.861 1.845 65.783 1.00 23.11 O ATOM 0 H SER A 42 -4.590 3.636 64.239 1.00 22.41 H new ATOM 0 HA SER A 42 -3.387 1.196 63.610 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.289 0.500 65.799 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.825 2.186 65.920 1.00 2.01 H new ATOM 0 HG SER A 42 -5.910 2.801 65.991 1.00 23.11 H new ATOM 680 N ALA A 43 -6.605 1.223 63.000 1.00 65.21 N ATOM 681 CA ALA A 43 -7.601 0.381 62.362 1.00 63.33 C ATOM 682 C ALA A 43 -7.112 -0.027 60.975 1.00 54.34 C ATOM 683 O ALA A 43 -7.237 -1.187 60.564 1.00 22.33 O ATOM 684 CB ALA A 43 -8.919 1.147 62.230 1.00 1.04 C ATOM 0 H ALA A 43 -6.884 2.186 63.186 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.760 -0.509 62.970 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.663 0.511 61.751 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.272 1.436 63.220 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.762 2.040 61.625 1.00 1.04 H new ATOM 690 N ASN A 44 -6.534 0.942 60.263 1.00 0.42 N ATOM 691 CA ASN A 44 -6.007 0.685 58.930 1.00 64.12 C ATOM 692 C ASN A 44 -4.911 -0.377 58.944 1.00 64.33 C ATOM 693 O ASN A 44 -4.838 -1.218 58.049 1.00 73.11 O ATOM 694 CB ASN A 44 -5.467 1.993 58.351 1.00 33.42 C ATOM 695 CG ASN A 44 -6.603 3.009 58.241 1.00 41.31 C ATOM 696 OD1 ASN A 44 -7.724 2.644 57.885 1.00 74.23 O ATOM 697 ND2 ASN A 44 -6.391 4.261 58.548 1.00 54.12 N ATOM 0 H ASN A 44 -6.421 1.903 60.587 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.816 0.302 58.308 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.674 2.385 58.988 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.028 1.815 57.369 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.154 4.936 58.493 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -5.463 4.564 58.843 1.00 54.12 H new ATOM 704 N LEU A 45 -4.065 -0.339 59.976 1.00 41.32 N ATOM 705 CA LEU A 45 -2.986 -1.316 60.096 1.00 63.54 C ATOM 706 C LEU A 45 -3.536 -2.719 60.257 1.00 61.15 C ATOM 707 O LEU A 45 -2.948 -3.691 59.786 1.00 54.24 O ATOM 708 CB LEU A 45 -2.094 -0.997 61.305 1.00 51.25 C ATOM 709 CG LEU A 45 -1.490 0.410 61.195 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.521 0.623 62.363 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.732 0.572 59.866 1.00 11.44 C ATOM 0 H LEU A 45 -4.106 0.348 60.729 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.398 -1.261 59.180 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.679 -1.074 62.222 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.294 -1.734 61.374 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.292 1.147 61.228 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.085 1.620 62.297 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.060 0.525 63.305 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.272 -0.124 62.319 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.311 1.576 59.807 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.072 -0.162 59.814 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.419 0.417 59.034 1.00 11.44 H new ATOM 723 N LEU A 46 -4.647 -2.816 60.974 1.00 71.41 N ATOM 724 CA LEU A 46 -5.241 -4.110 61.246 1.00 61.10 C ATOM 725 C LEU A 46 -5.579 -4.840 59.957 1.00 31.50 C ATOM 726 O LEU A 46 -5.399 -6.053 59.861 1.00 54.02 O ATOM 727 CB LEU A 46 -6.513 -3.896 62.071 1.00 60.53 C ATOM 728 CG LEU A 46 -7.115 -5.248 62.501 1.00 44.45 C ATOM 729 CD1 LEU A 46 -6.236 -5.906 63.573 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.525 -5.009 63.055 1.00 0.20 C ATOM 0 H LEU A 46 -5.148 -2.022 61.372 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.527 -4.722 61.797 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.285 -3.297 62.952 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.243 -3.337 61.486 1.00 60.53 H new ATOM 0 HG LEU A 46 -7.164 -5.914 61.640 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -6.674 -6.860 63.867 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -5.237 -6.074 63.172 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -6.173 -5.252 64.443 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.961 -5.959 63.363 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.470 -4.340 63.914 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -9.148 -4.557 62.283 1.00 0.20 H new ATOM 742 N ALA A 47 -6.073 -4.107 58.968 1.00 34.35 N ATOM 743 CA ALA A 47 -6.425 -4.737 57.704 1.00 53.05 C ATOM 744 C ALA A 47 -5.202 -5.308 56.986 1.00 12.35 C ATOM 745 O ALA A 47 -5.278 -6.368 56.365 1.00 23.24 O ATOM 746 CB ALA A 47 -7.117 -3.723 56.791 1.00 33.42 C ATOM 0 H ALA A 47 -6.236 -3.101 59.013 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.099 -5.563 57.930 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.377 -4.202 55.847 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.023 -3.357 57.274 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.444 -2.887 56.600 1.00 33.42 H new ATOM 752 N GLU A 48 -4.082 -4.589 57.054 1.00 4.11 N ATOM 753 CA GLU A 48 -2.866 -5.033 56.382 1.00 71.31 C ATOM 754 C GLU A 48 -2.304 -6.334 56.943 1.00 53.14 C ATOM 755 O GLU A 48 -1.738 -7.135 56.197 1.00 1.34 O ATOM 756 CB GLU A 48 -1.793 -3.947 56.489 1.00 1.10 C ATOM 757 CG GLU A 48 -2.246 -2.700 55.729 1.00 43.35 C ATOM 758 CD GLU A 48 -1.151 -1.639 55.776 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.194 -1.835 56.506 1.00 1.25 O ATOM 760 OE2 GLU A 48 -1.288 -0.644 55.081 1.00 22.11 O ATOM 0 H GLU A 48 -3.993 -3.708 57.561 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.139 -5.218 55.343 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.613 -3.702 57.536 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -0.851 -4.312 56.080 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.472 -2.956 54.694 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.163 -2.308 56.169 1.00 43.35 H new ATOM 767 N ALA A 49 -2.412 -6.537 58.254 1.00 33.23 N ATOM 768 CA ALA A 49 -1.845 -7.745 58.840 1.00 2.00 C ATOM 769 C ALA A 49 -2.533 -9.008 58.342 1.00 71.01 C ATOM 770 O ALA A 49 -1.873 -10.003 58.040 1.00 35.52 O ATOM 771 CB ALA A 49 -1.962 -7.679 60.364 1.00 23.43 C ATOM 0 H ALA A 49 -2.870 -5.904 58.910 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.799 -7.793 58.536 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.538 -8.583 60.801 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.420 -6.808 60.733 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -3.012 -7.599 60.645 1.00 23.43 H new ATOM 777 N LYS A 50 -3.857 -8.969 58.249 1.00 4.25 N ATOM 778 CA LYS A 50 -4.589 -10.133 57.775 1.00 23.31 C ATOM 779 C LYS A 50 -4.185 -10.503 56.353 1.00 72.12 C ATOM 780 O LYS A 50 -4.056 -11.680 56.015 1.00 75.31 O ATOM 781 CB LYS A 50 -6.096 -9.854 57.838 1.00 25.20 C ATOM 782 CG LYS A 50 -6.879 -11.122 57.482 1.00 15.54 C ATOM 783 CD LYS A 50 -8.378 -10.813 57.493 1.00 73.13 C ATOM 784 CE LYS A 50 -9.167 -12.108 57.298 1.00 33.33 C ATOM 785 NZ LYS A 50 -9.009 -12.579 55.892 1.00 30.21 N ATOM 0 H LYS A 50 -4.433 -8.163 58.490 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.345 -10.976 58.421 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.370 -9.516 58.837 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.355 -9.051 57.148 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.578 -11.485 56.499 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.654 -11.914 58.196 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.656 -10.344 58.437 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.620 -10.104 56.701 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -8.811 -12.871 57.991 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -10.221 -11.941 57.521 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -9.674 -13.358 55.710 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -9.208 -11.795 55.239 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -8.035 -12.914 55.745 1.00 30.21 H new ATOM 799 N LYS A 51 -4.022 -9.480 55.515 1.00 23.43 N ATOM 800 CA LYS A 51 -3.672 -9.697 54.117 1.00 54.50 C ATOM 801 C LYS A 51 -2.342 -10.425 53.940 1.00 75.32 C ATOM 802 O LYS A 51 -2.224 -11.306 53.087 1.00 61.01 O ATOM 803 CB LYS A 51 -3.614 -8.340 53.407 1.00 24.15 C ATOM 804 CG LYS A 51 -3.394 -8.529 51.902 1.00 5.50 C ATOM 805 CD LYS A 51 -3.281 -7.155 51.241 1.00 53.11 C ATOM 806 CE LYS A 51 -3.224 -7.316 49.722 1.00 31.35 C ATOM 807 NZ LYS A 51 -2.392 -8.503 49.374 1.00 54.42 N ATOM 0 H LYS A 51 -4.126 -8.500 55.780 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.439 -10.336 53.681 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.541 -7.793 53.579 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.807 -7.738 53.825 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -2.488 -9.109 51.723 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -4.222 -9.089 51.468 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -4.134 -6.536 51.519 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -2.387 -6.643 51.596 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -4.231 -7.435 49.321 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -2.804 -6.419 49.267 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -2.115 -8.451 48.373 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -1.539 -8.516 49.969 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -2.941 -9.371 49.537 1.00 54.42 H new ATOM 821 N LEU A 52 -1.336 -10.054 54.729 1.00 14.24 N ATOM 822 CA LEU A 52 -0.034 -10.697 54.600 1.00 55.12 C ATOM 823 C LEU A 52 -0.136 -12.189 54.883 1.00 73.34 C ATOM 824 O LEU A 52 0.504 -13.005 54.220 1.00 73.02 O ATOM 825 CB LEU A 52 0.975 -10.033 55.550 1.00 71.21 C ATOM 826 CG LEU A 52 2.388 -10.621 55.348 1.00 72.12 C ATOM 827 CD1 LEU A 52 2.965 -10.176 53.990 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.307 -10.115 56.470 1.00 45.20 C ATOM 0 H LEU A 52 -1.394 -9.331 55.446 1.00 14.24 H new ATOM 0 HA LEU A 52 0.315 -10.574 53.575 1.00 55.12 H new ATOM 0 HB2 LEU A 52 0.995 -8.958 55.372 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.660 -10.180 56.583 1.00 71.21 H new ATOM 0 HG LEU A 52 2.326 -11.709 55.370 1.00 72.12 H new ATOM 0 HD11 LEU A 52 3.962 -10.599 53.862 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.317 -10.526 53.187 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.025 -9.088 53.959 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.307 -10.526 56.334 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.355 -9.027 56.438 1.00 45.20 H new ATOM 0 HD23 LEU A 52 2.912 -10.433 57.435 1.00 45.20 H new ATOM 840 N ASN A 53 -0.948 -12.538 55.878 1.00 30.55 N ATOM 841 CA ASN A 53 -1.126 -13.936 56.241 1.00 12.22 C ATOM 842 C ASN A 53 -1.620 -14.762 55.061 1.00 20.35 C ATOM 843 O ASN A 53 -1.187 -15.896 54.852 1.00 22.15 O ATOM 844 CB ASN A 53 -2.155 -14.016 57.374 1.00 4.55 C ATOM 845 CG ASN A 53 -2.267 -15.439 57.905 1.00 21.40 C ATOM 846 OD1 ASN A 53 -3.233 -16.140 57.601 1.00 11.02 O ATOM 847 ND2 ASN A 53 -1.349 -15.903 58.701 1.00 12.51 N ATOM 0 H ASN A 53 -1.486 -11.878 56.440 1.00 30.55 H new ATOM 0 HA ASN A 53 -0.163 -14.339 56.555 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.866 -13.344 58.182 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -3.127 -13.681 57.013 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -1.428 -16.849 59.075 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -0.550 -15.321 58.952 1.00 12.51 H new ATOM 854 N ASP A 54 -2.548 -14.185 54.306 1.00 50.01 N ATOM 855 CA ASP A 54 -3.126 -14.865 53.155 1.00 62.34 C ATOM 856 C ASP A 54 -2.110 -15.238 52.075 1.00 11.11 C ATOM 857 O ASP A 54 -2.235 -16.285 51.441 1.00 73.25 O ATOM 858 CB ASP A 54 -4.209 -13.982 52.536 1.00 11.40 C ATOM 859 CG ASP A 54 -4.974 -14.762 51.472 1.00 5.23 C ATOM 860 OD1 ASP A 54 -4.717 -15.947 51.337 1.00 12.01 O ATOM 861 OD2 ASP A 54 -5.803 -14.164 50.808 1.00 44.54 O ATOM 0 H ASP A 54 -2.916 -13.248 54.471 1.00 50.01 H new ATOM 0 HA ASP A 54 -3.539 -15.801 53.531 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.895 -13.638 53.310 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.757 -13.095 52.093 1.00 11.40 H new