USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=6 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 22 ASN : amide:sc= 0.242 K(o=-1.9,f=-5.4!) USER MOD Set 1.2: A 53 ASN : amide:sc= -2.1! C(o=-1.9!,f=-8.1!) USER MOD Single : A 11 GLN : amide:sc= -1.02 X(o=-1,f=-1.2!) USER MOD Single : A 12 ASN :FLIP amide:sc= -0.149 F(o=-1.8!,f=-0.15) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -3.06! C(o=-3.1!,f=-13!) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.56) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.29) USER MOD Single : A 34 SER OG : rot -53:sc= 1.11 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 42 SER OG : rot 180:sc= -0.584 USER MOD Single : A 44 ASN :FLIP amide:sc= -0.497 F(o=-2.9!,f=-0.5) USER MOD Single : A 50 LYS NZ :NH3+ 160:sc= -0.0165 (180deg=-0.309) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.760 -2.524 71.228 1.00 23.31 N ATOM 168 CA GLN A 11 -7.139 -3.702 71.818 1.00 35.21 C ATOM 169 C GLN A 11 -7.365 -4.943 70.968 1.00 31.32 C ATOM 170 O GLN A 11 -6.477 -5.786 70.848 1.00 14.42 O ATOM 171 CB GLN A 11 -7.708 -3.940 73.219 1.00 43.44 C ATOM 172 CG GLN A 11 -6.912 -5.044 73.916 1.00 25.43 C ATOM 173 CD GLN A 11 -7.458 -5.268 75.322 1.00 5.02 C ATOM 174 OE1 GLN A 11 -8.309 -4.511 75.787 1.00 45.33 O ATOM 175 NE2 GLN A 11 -7.017 -6.272 76.031 1.00 62.12 N ATOM 0 HA GLN A 11 -6.066 -3.518 71.873 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.661 -3.020 73.802 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.759 -4.222 73.153 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -6.974 -5.968 73.341 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -5.858 -4.769 73.965 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -6.311 -6.899 75.644 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -7.378 -6.430 76.972 1.00 62.12 H new ATOM 184 N ASN A 12 -8.549 -5.065 70.379 1.00 13.41 N ATOM 185 CA ASN A 12 -8.832 -6.224 69.558 1.00 72.10 C ATOM 186 C ASN A 12 -7.796 -6.350 68.455 1.00 64.04 C ATOM 187 O ASN A 12 -7.369 -7.454 68.114 1.00 71.12 O ATOM 188 CB ASN A 12 -10.227 -6.102 68.941 1.00 65.50 C ATOM 189 CG ASN A 12 -10.626 -7.420 68.282 1.00 14.44 C ATOM 190 OD1 ASN A 12 -9.866 -8.471 68.428 1.00 30.24 O flip ATOM 191 ND2 ASN A 12 -11.657 -7.491 67.613 1.00 22.34 N flip ATOM 0 H ASN A 12 -9.310 -4.390 70.454 1.00 13.41 H new ATOM 0 HA ASN A 12 -8.794 -7.114 70.186 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.952 -5.837 69.711 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -10.238 -5.300 68.203 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -12.249 -6.668 67.500 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -11.919 -8.372 67.171 1.00 22.34 H new ATOM 198 N ALA A 13 -7.389 -5.212 67.897 1.00 31.21 N ATOM 199 CA ALA A 13 -6.402 -5.224 66.836 1.00 71.52 C ATOM 200 C ALA A 13 -5.063 -5.749 67.324 1.00 24.53 C ATOM 201 O ALA A 13 -4.366 -6.448 66.597 1.00 54.55 O ATOM 202 CB ALA A 13 -6.214 -3.803 66.296 1.00 63.24 C ATOM 0 H ALA A 13 -7.725 -4.286 68.161 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.765 -5.886 66.050 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -5.472 -3.812 65.498 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -7.162 -3.434 65.905 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.874 -3.150 67.100 1.00 63.24 H new ATOM 208 N PHE A 14 -4.700 -5.392 68.553 1.00 65.22 N ATOM 209 CA PHE A 14 -3.422 -5.821 69.100 1.00 35.44 C ATOM 210 C PHE A 14 -3.319 -7.342 69.141 1.00 4.41 C ATOM 211 O PHE A 14 -2.309 -7.914 68.730 1.00 71.43 O ATOM 212 CB PHE A 14 -3.271 -5.231 70.506 1.00 55.01 C ATOM 213 CG PHE A 14 -1.902 -5.529 71.066 1.00 50.04 C ATOM 214 CD1 PHE A 14 -0.820 -4.703 70.732 1.00 74.13 C ATOM 215 CD2 PHE A 14 -1.711 -6.619 71.921 1.00 43.20 C ATOM 216 CE1 PHE A 14 0.451 -4.968 71.254 1.00 14.34 C ATOM 217 CE2 PHE A 14 -0.438 -6.882 72.444 1.00 42.42 C ATOM 218 CZ PHE A 14 0.642 -6.057 72.110 1.00 2.31 C ATOM 0 H PHE A 14 -5.264 -4.816 69.178 1.00 65.22 H new ATOM 0 HA PHE A 14 -2.617 -5.463 68.458 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -3.429 -4.153 70.472 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -4.036 -5.644 71.163 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.967 -3.861 70.071 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -2.544 -7.257 72.178 1.00 43.20 H new ATOM 0 HE1 PHE A 14 1.284 -4.331 70.996 1.00 14.34 H new ATOM 0 HE2 PHE A 14 -0.290 -7.723 73.106 1.00 42.42 H new ATOM 0 HZ PHE A 14 1.623 -6.261 72.513 1.00 2.31 H new ATOM 228 N TRP A 15 -4.377 -7.994 69.615 1.00 12.23 N ATOM 229 CA TRP A 15 -4.396 -9.451 69.674 1.00 25.15 C ATOM 230 C TRP A 15 -4.253 -10.103 68.308 1.00 25.25 C ATOM 231 O TRP A 15 -3.610 -11.145 68.184 1.00 74.33 O ATOM 232 CB TRP A 15 -5.675 -9.945 70.362 1.00 34.13 C ATOM 233 CG TRP A 15 -5.593 -9.636 71.820 1.00 51.05 C ATOM 234 CD1 TRP A 15 -6.255 -8.646 72.462 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.793 -10.317 72.822 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.907 -8.680 73.803 1.00 41.15 N ATOM 237 CE2 TRP A 15 -5.007 -9.696 74.072 1.00 34.20 C ATOM 238 CE3 TRP A 15 -3.907 -11.410 72.761 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.364 -10.141 75.228 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.259 -11.861 73.921 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.486 -11.227 75.153 1.00 14.45 C ATOM 0 H TRP A 15 -5.224 -7.542 69.960 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.527 -9.748 70.261 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.549 -9.463 69.924 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.794 -11.018 70.211 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.940 -7.946 72.006 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -6.270 -8.035 74.505 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.726 -11.903 71.817 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.543 -9.650 76.173 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -2.582 -12.701 73.866 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -2.983 -11.578 76.042 1.00 14.45 H new ATOM 252 N GLU A 16 -4.866 -9.518 67.285 1.00 74.21 N ATOM 253 CA GLU A 16 -4.780 -10.121 65.965 1.00 41.10 C ATOM 254 C GLU A 16 -3.341 -10.153 65.478 1.00 51.32 C ATOM 255 O GLU A 16 -2.925 -11.111 64.825 1.00 41.00 O ATOM 256 CB GLU A 16 -5.654 -9.356 64.970 1.00 2.25 C ATOM 257 CG GLU A 16 -7.122 -9.491 65.382 1.00 70.52 C ATOM 258 CD GLU A 16 -8.018 -8.800 64.361 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.484 -8.142 63.486 1.00 3.24 O ATOM 260 OE2 GLU A 16 -9.224 -8.950 64.463 1.00 0.43 O ATOM 0 H GLU A 16 -5.410 -8.657 67.340 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.143 -11.146 66.037 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -5.365 -8.305 64.947 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -5.509 -9.748 63.963 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -7.391 -10.545 65.459 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -7.273 -9.050 66.367 1.00 70.52 H new ATOM 267 N ILE A 17 -2.568 -9.124 65.814 1.00 1.12 N ATOM 268 CA ILE A 17 -1.174 -9.108 65.406 1.00 74.12 C ATOM 269 C ILE A 17 -0.457 -10.315 66.003 1.00 52.43 C ATOM 270 O ILE A 17 0.320 -10.990 65.327 1.00 71.24 O ATOM 271 CB ILE A 17 -0.495 -7.810 65.889 1.00 31.21 C ATOM 272 CG1 ILE A 17 -1.248 -6.566 65.372 1.00 21.11 C ATOM 273 CG2 ILE A 17 0.964 -7.762 65.402 1.00 5.42 C ATOM 274 CD1 ILE A 17 -1.569 -6.693 63.880 1.00 11.10 C ATOM 0 H ILE A 17 -2.875 -8.314 66.352 1.00 1.12 H new ATOM 0 HA ILE A 17 -1.119 -9.151 64.318 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.518 -7.805 66.979 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -2.172 -6.437 65.936 1.00 21.11 H new ATOM 0 HG13 ILE A 17 -0.644 -5.675 65.542 1.00 21.11 H new ATOM 0 HG21 ILE A 17 1.433 -6.841 65.749 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.508 -8.619 65.799 1.00 5.42 H new ATOM 0 HG23 ILE A 17 0.985 -7.792 64.313 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -2.099 -5.802 63.545 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.642 -6.797 63.316 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -2.194 -7.571 63.716 1.00 11.10 H new ATOM 286 N LEU A 18 -0.735 -10.583 67.279 1.00 13.32 N ATOM 287 CA LEU A 18 -0.122 -11.716 67.964 1.00 64.35 C ATOM 288 C LEU A 18 -0.532 -13.047 67.333 1.00 73.55 C ATOM 289 O LEU A 18 0.237 -14.009 67.313 1.00 1.11 O ATOM 290 CB LEU A 18 -0.588 -11.757 69.426 1.00 23.24 C ATOM 291 CG LEU A 18 -0.264 -10.446 70.163 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.623 -10.598 71.651 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.224 -10.096 70.018 1.00 62.50 C ATOM 0 H LEU A 18 -1.375 -10.035 67.853 1.00 13.32 H new ATOM 0 HA LEU A 18 0.957 -11.585 67.888 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.662 -11.938 69.461 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.107 -12.591 69.938 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.850 -9.639 69.723 1.00 32.10 H new ATOM 0 HD11 LEU A 18 -0.395 -9.671 72.177 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.686 -10.818 71.748 1.00 51.45 H new ATOM 0 HD13 LEU A 18 -0.043 -11.413 72.084 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.432 -9.166 70.546 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.829 -10.897 70.442 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.468 -9.976 68.963 1.00 62.50 H new ATOM 305 N HIS A 19 -1.790 -13.104 66.908 1.00 44.31 N ATOM 306 CA HIS A 19 -2.374 -14.333 66.372 1.00 21.24 C ATOM 307 C HIS A 19 -1.685 -14.923 65.134 1.00 30.12 C ATOM 308 O HIS A 19 -1.488 -16.126 65.076 1.00 12.43 O ATOM 309 CB HIS A 19 -3.844 -14.072 66.040 1.00 12.43 C ATOM 310 CG HIS A 19 -4.494 -15.352 65.589 1.00 42.34 C ATOM 311 ND1 HIS A 19 -4.669 -16.431 66.440 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.019 -15.737 64.380 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.279 -17.405 65.740 1.00 13.41 C ATOM 314 NE2 HIS A 19 -5.514 -17.034 64.478 1.00 31.43 N ATOM 0 H HIS A 19 -2.430 -12.310 66.924 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.240 -15.079 67.155 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.361 -13.679 66.915 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -3.922 -13.317 65.258 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.044 -15.127 63.489 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -5.546 -18.369 66.148 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -5.960 -17.584 63.744 1.00 31.43 H new ATOM 323 N LEU A 20 -1.347 -14.082 64.153 1.00 53.41 N ATOM 324 CA LEU A 20 -0.743 -14.551 62.883 1.00 33.53 C ATOM 325 C LEU A 20 0.170 -15.776 63.079 1.00 54.01 C ATOM 326 O LEU A 20 1.374 -15.613 63.287 1.00 31.14 O ATOM 327 CB LEU A 20 0.083 -13.414 62.256 1.00 25.23 C ATOM 328 CG LEU A 20 -0.648 -12.073 62.390 1.00 15.11 C ATOM 329 CD1 LEU A 20 0.185 -10.976 61.726 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.009 -12.156 61.699 1.00 14.15 C ATOM 0 H LEU A 20 -1.477 -13.072 64.205 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.563 -14.846 62.228 1.00 33.53 H new ATOM 0 HB2 LEU A 20 1.056 -13.353 62.744 1.00 25.23 H new ATOM 0 HB3 LEU A 20 0.267 -13.630 61.203 1.00 25.23 H new ATOM 0 HG LEU A 20 -0.790 -11.844 63.446 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.331 -10.021 61.819 1.00 11.51 H new ATOM 0 HD12 LEU A 20 1.158 -10.912 62.214 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.323 -11.212 60.671 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.525 -11.201 61.796 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -1.867 -12.386 60.643 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.606 -12.940 62.164 1.00 14.15 H new ATOM 342 N PRO A 21 -0.357 -17.004 63.051 1.00 5.43 N ATOM 343 CA PRO A 21 0.498 -18.213 63.291 1.00 4.55 C ATOM 344 C PRO A 21 1.518 -18.460 62.174 1.00 42.01 C ATOM 345 O PRO A 21 2.637 -18.908 62.417 1.00 40.55 O ATOM 346 CB PRO A 21 -0.520 -19.362 63.402 1.00 51.03 C ATOM 347 CG PRO A 21 -1.699 -18.920 62.592 1.00 52.01 C ATOM 348 CD PRO A 21 -1.759 -17.387 62.708 1.00 10.12 C ATOM 0 HA PRO A 21 1.116 -18.102 64.182 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.105 -20.294 63.018 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -0.800 -19.541 64.440 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.592 -19.226 61.551 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.618 -19.373 62.965 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.083 -16.927 61.774 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.461 -17.071 63.480 1.00 10.12 H new ATOM 356 N ASN A 22 1.094 -18.171 60.947 1.00 21.44 N ATOM 357 CA ASN A 22 1.928 -18.360 59.759 1.00 1.13 C ATOM 358 C ASN A 22 3.233 -17.571 59.815 1.00 54.44 C ATOM 359 O ASN A 22 4.253 -17.996 59.273 1.00 64.32 O ATOM 360 CB ASN A 22 1.147 -17.967 58.507 1.00 64.41 C ATOM 361 CG ASN A 22 -0.043 -18.901 58.299 1.00 1.31 C ATOM 362 OD1 ASN A 22 -0.098 -19.979 58.891 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.992 -18.557 57.469 1.00 41.12 N ATOM 0 H ASN A 22 0.165 -17.800 60.746 1.00 21.44 H new ATOM 0 HA ASN A 22 2.192 -19.417 59.726 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.797 -16.939 58.598 1.00 64.41 H new ATOM 0 HB3 ASN A 22 1.802 -18.005 57.637 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.782 -19.182 57.310 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.943 -17.663 56.980 1.00 41.12 H new ATOM 370 N LEU A 23 3.176 -16.394 60.427 1.00 72.44 N ATOM 371 CA LEU A 23 4.331 -15.500 60.507 1.00 24.15 C ATOM 372 C LEU A 23 5.158 -15.723 61.763 1.00 4.35 C ATOM 373 O LEU A 23 4.623 -15.998 62.836 1.00 20.33 O ATOM 374 CB LEU A 23 3.867 -14.037 60.454 1.00 62.31 C ATOM 375 CG LEU A 23 3.225 -13.704 59.087 1.00 5.24 C ATOM 376 CD1 LEU A 23 1.800 -14.303 58.939 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.176 -12.174 58.926 1.00 50.21 C ATOM 0 H LEU A 23 2.336 -16.032 60.879 1.00 72.44 H new ATOM 0 HA LEU A 23 4.967 -15.726 59.651 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.148 -13.852 61.252 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.716 -13.377 60.631 1.00 62.31 H new ATOM 0 HG LEU A 23 3.836 -14.154 58.304 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.394 -14.040 57.962 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.850 -15.388 59.031 1.00 2.41 H new ATOM 0 HD13 LEU A 23 1.154 -13.902 59.720 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.725 -11.923 57.966 1.00 50.21 H new ATOM 0 HD22 LEU A 23 2.580 -11.742 59.730 1.00 50.21 H new ATOM 0 HD23 LEU A 23 4.188 -11.771 58.968 1.00 50.21 H new ATOM 389 N ASN A 24 6.479 -15.591 61.615 1.00 53.33 N ATOM 390 CA ASN A 24 7.375 -15.772 62.745 1.00 34.12 C ATOM 391 C ASN A 24 7.312 -14.527 63.620 1.00 21.20 C ATOM 392 O ASN A 24 6.685 -13.532 63.253 1.00 4.03 O ATOM 393 CB ASN A 24 8.820 -16.008 62.274 1.00 54.45 C ATOM 394 CG ASN A 24 9.457 -14.705 61.795 1.00 14.24 C ATOM 395 OD1 ASN A 24 9.974 -13.941 62.607 1.00 52.10 O ATOM 396 ND2 ASN A 24 9.452 -14.394 60.531 1.00 10.10 N ATOM 0 H ASN A 24 6.940 -15.363 60.734 1.00 53.33 H new ATOM 0 HA ASN A 24 7.062 -16.649 63.311 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.409 -16.427 63.090 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.829 -16.740 61.466 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.876 -13.520 60.219 1.00 10.10 H new ATOM 0 HD22 ASN A 24 9.024 -15.024 59.852 1.00 10.10 H new ATOM 403 N GLU A 25 7.930 -14.595 64.782 1.00 2.50 N ATOM 404 CA GLU A 25 7.899 -13.474 65.706 1.00 70.01 C ATOM 405 C GLU A 25 8.557 -12.201 65.150 1.00 23.41 C ATOM 406 O GLU A 25 8.126 -11.101 65.482 1.00 54.44 O ATOM 407 CB GLU A 25 8.595 -13.876 67.004 1.00 41.34 C ATOM 408 CG GLU A 25 7.806 -15.003 67.675 1.00 14.41 C ATOM 409 CD GLU A 25 8.451 -15.370 69.007 1.00 31.22 C ATOM 410 OE1 GLU A 25 9.536 -14.881 69.272 1.00 53.54 O ATOM 411 OE2 GLU A 25 7.850 -16.138 69.741 1.00 60.43 O ATOM 0 H GLU A 25 8.456 -15.406 65.109 1.00 2.50 H new ATOM 0 HA GLU A 25 6.849 -13.234 65.877 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.614 -14.203 66.797 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.666 -13.018 67.673 1.00 41.34 H new ATOM 0 HG2 GLU A 25 6.774 -14.690 67.835 1.00 14.41 H new ATOM 0 HG3 GLU A 25 7.777 -15.876 67.023 1.00 14.41 H new ATOM 418 N GLU A 26 9.619 -12.316 64.352 1.00 15.03 N ATOM 419 CA GLU A 26 10.268 -11.094 63.865 1.00 73.00 C ATOM 420 C GLU A 26 9.329 -10.236 63.006 1.00 60.10 C ATOM 421 O GLU A 26 9.301 -9.004 63.136 1.00 20.24 O ATOM 422 CB GLU A 26 11.514 -11.469 63.049 1.00 33.15 C ATOM 423 CG GLU A 26 12.292 -10.206 62.651 1.00 23.24 C ATOM 424 CD GLU A 26 12.911 -9.566 63.889 1.00 21.30 C ATOM 425 OE1 GLU A 26 13.129 -10.281 64.853 1.00 33.33 O ATOM 426 OE2 GLU A 26 13.156 -8.372 63.853 1.00 64.52 O ATOM 0 H GLU A 26 10.033 -13.194 64.040 1.00 15.03 H new ATOM 0 HA GLU A 26 10.547 -10.500 64.735 1.00 73.00 H new ATOM 0 HB2 GLU A 26 12.154 -12.129 63.634 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.220 -12.019 62.155 1.00 33.15 H new ATOM 0 HG2 GLU A 26 13.072 -10.460 61.934 1.00 23.24 H new ATOM 0 HG3 GLU A 26 11.625 -9.497 62.159 1.00 23.24 H new ATOM 433 N GLN A 27 8.531 -10.875 62.154 1.00 53.11 N ATOM 434 CA GLN A 27 7.592 -10.122 61.331 1.00 10.33 C ATOM 435 C GLN A 27 6.580 -9.389 62.188 1.00 42.41 C ATOM 436 O GLN A 27 6.148 -8.281 61.867 1.00 34.43 O ATOM 437 CB GLN A 27 6.858 -11.049 60.365 1.00 64.43 C ATOM 438 CG GLN A 27 7.845 -11.662 59.375 1.00 31.30 C ATOM 439 CD GLN A 27 7.094 -12.551 58.390 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.799 -13.707 58.695 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.748 -12.072 57.224 1.00 5.41 N ATOM 0 H GLN A 27 8.515 -11.886 62.018 1.00 53.11 H new ATOM 0 HA GLN A 27 8.168 -9.391 60.763 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.351 -11.838 60.920 1.00 64.43 H new ATOM 0 HB3 GLN A 27 6.090 -10.493 59.828 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.375 -10.874 58.839 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.596 -12.245 59.908 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.993 -11.114 56.973 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.233 -12.656 56.565 1.00 5.41 H new ATOM 450 N ARG A 28 6.184 -10.045 63.268 1.00 62.14 N ATOM 451 CA ARG A 28 5.192 -9.489 64.168 1.00 4.15 C ATOM 452 C ARG A 28 5.630 -8.130 64.699 1.00 35.40 C ATOM 453 O ARG A 28 4.830 -7.199 64.787 1.00 32.24 O ATOM 454 CB ARG A 28 5.025 -10.476 65.323 1.00 51.12 C ATOM 455 CG ARG A 28 3.907 -10.047 66.253 1.00 62.14 C ATOM 456 CD ARG A 28 3.873 -11.015 67.433 1.00 71.02 C ATOM 457 NE ARG A 28 3.608 -12.371 66.963 1.00 31.13 N ATOM 458 CZ ARG A 28 3.953 -13.432 67.686 1.00 54.21 C ATOM 459 NH1 ARG A 28 4.560 -13.273 68.829 1.00 41.20 N ATOM 460 NH2 ARG A 28 3.690 -14.634 67.250 1.00 12.35 N ATOM 0 H ARG A 28 6.536 -10.963 63.540 1.00 62.14 H new ATOM 0 HA ARG A 28 4.250 -9.339 63.640 1.00 4.15 H new ATOM 0 HB2 ARG A 28 4.812 -11.469 64.928 1.00 51.12 H new ATOM 0 HB3 ARG A 28 5.958 -10.548 65.881 1.00 51.12 H new ATOM 0 HG2 ARG A 28 4.072 -9.028 66.602 1.00 62.14 H new ATOM 0 HG3 ARG A 28 2.952 -10.053 65.728 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.824 -10.986 67.965 1.00 71.02 H new ATOM 0 HD3 ARG A 28 3.102 -10.710 68.141 1.00 71.02 H new ATOM 0 HE ARG A 28 3.149 -12.507 66.062 1.00 31.13 H new ATOM 0 HH11 ARG A 28 4.770 -12.334 69.169 1.00 41.20 H new ATOM 0 HH12 ARG A 28 4.825 -14.087 69.384 1.00 41.20 H new ATOM 0 HH21 ARG A 28 3.219 -14.760 66.354 1.00 12.35 H new ATOM 0 HH22 ARG A 28 3.955 -15.447 67.805 1.00 12.35 H new ATOM 474 N ASN A 29 6.911 -8.018 65.027 1.00 24.15 N ATOM 475 CA ASN A 29 7.451 -6.761 65.522 1.00 60.44 C ATOM 476 C ASN A 29 7.280 -5.627 64.528 1.00 75.34 C ATOM 477 O ASN A 29 7.059 -4.481 64.920 1.00 70.51 O ATOM 478 CB ASN A 29 8.926 -6.900 65.883 1.00 73.24 C ATOM 479 CG ASN A 29 9.387 -5.624 66.571 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.114 -4.825 65.984 1.00 23.13 O ATOM 481 ND2 ASN A 29 8.973 -5.369 67.783 1.00 22.23 N ATOM 0 H ASN A 29 7.590 -8.777 64.960 1.00 24.15 H new ATOM 0 HA ASN A 29 6.880 -6.515 66.418 1.00 60.44 H new ATOM 0 HB2 ASN A 29 9.074 -7.757 66.540 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.518 -7.080 64.986 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.253 -4.504 68.246 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.370 -6.035 68.267 1.00 22.23 H new ATOM 488 N GLY A 30 7.443 -5.925 63.240 1.00 62.31 N ATOM 489 CA GLY A 30 7.358 -4.861 62.249 1.00 31.33 C ATOM 490 C GLY A 30 6.039 -4.102 62.339 1.00 73.22 C ATOM 491 O GLY A 30 6.029 -2.873 62.262 1.00 3.32 O ATOM 0 H GLY A 30 7.628 -6.858 62.871 1.00 62.31 H new ATOM 0 HA2 GLY A 30 8.186 -4.167 62.390 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.465 -5.286 61.251 1.00 31.33 H new ATOM 495 N PHE A 31 4.931 -4.808 62.551 1.00 73.50 N ATOM 496 CA PHE A 31 3.654 -4.119 62.701 1.00 73.42 C ATOM 497 C PHE A 31 3.631 -3.217 63.927 1.00 41.15 C ATOM 498 O PHE A 31 3.057 -2.129 63.893 1.00 74.33 O ATOM 499 CB PHE A 31 2.475 -5.098 62.753 1.00 34.44 C ATOM 500 CG PHE A 31 2.283 -5.742 61.400 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.548 -5.059 60.422 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.829 -6.998 61.114 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.356 -5.629 59.161 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.637 -7.569 59.848 1.00 64.45 C ATOM 505 CZ PHE A 31 1.899 -6.882 58.872 1.00 32.21 C ATOM 0 H PHE A 31 4.890 -5.825 62.621 1.00 73.50 H new ATOM 0 HA PHE A 31 3.544 -3.495 61.814 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.659 -5.863 63.507 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.567 -4.572 63.048 1.00 34.44 H new ATOM 0 HD1 PHE A 31 1.129 -4.089 60.644 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.397 -7.526 61.866 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.788 -5.100 58.410 1.00 24.35 H new ATOM 0 HE2 PHE A 31 3.057 -8.538 59.624 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.751 -7.323 57.897 1.00 32.21 H new ATOM 515 N ILE A 32 4.223 -3.686 65.023 1.00 5.31 N ATOM 516 CA ILE A 32 4.211 -2.904 66.250 1.00 13.12 C ATOM 517 C ILE A 32 4.860 -1.541 66.079 1.00 53.33 C ATOM 518 O ILE A 32 4.364 -0.550 66.612 1.00 22.52 O ATOM 519 CB ILE A 32 4.940 -3.643 67.375 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.251 -4.987 67.632 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.892 -2.780 68.648 1.00 2.52 C ATOM 522 CD1 ILE A 32 5.042 -5.801 68.662 1.00 12.55 C ATOM 0 H ILE A 32 4.706 -4.582 65.085 1.00 5.31 H new ATOM 0 HA ILE A 32 3.161 -2.762 66.504 1.00 13.12 H new ATOM 0 HB ILE A 32 5.977 -3.823 67.093 1.00 3.21 H new ATOM 0 HG12 ILE A 32 3.236 -4.820 67.992 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.171 -5.547 66.700 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.408 -3.296 69.457 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.380 -1.824 68.458 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.854 -2.608 68.932 1.00 2.52 H new ATOM 0 HD11 ILE A 32 4.541 -6.754 68.835 1.00 12.55 H new ATOM 0 HD12 ILE A 32 6.049 -5.983 68.286 1.00 12.55 H new ATOM 0 HD13 ILE A 32 5.099 -5.246 69.598 1.00 12.55 H new ATOM 534 N GLN A 33 5.992 -1.484 65.383 1.00 33.25 N ATOM 535 CA GLN A 33 6.661 -0.198 65.255 1.00 44.43 C ATOM 536 C GLN A 33 5.754 0.813 64.561 1.00 41.02 C ATOM 537 O GLN A 33 5.688 1.983 64.956 1.00 62.52 O ATOM 538 CB GLN A 33 7.936 -0.364 64.419 1.00 11.33 C ATOM 539 CG GLN A 33 8.902 -1.345 65.096 1.00 23.13 C ATOM 540 CD GLN A 33 9.280 -0.863 66.491 1.00 61.31 C ATOM 541 OE1 GLN A 33 9.639 0.300 66.674 1.00 3.21 O ATOM 542 NE2 GLN A 33 9.238 -1.704 67.489 1.00 22.34 N ATOM 0 H GLN A 33 6.446 -2.272 64.921 1.00 33.25 H new ATOM 0 HA GLN A 33 6.905 0.163 66.254 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.680 -0.726 63.423 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.422 0.603 64.291 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.440 -2.330 65.160 1.00 23.13 H new ATOM 0 HG3 GLN A 33 9.801 -1.454 64.489 1.00 23.13 H new ATOM 0 HE21 GLN A 33 8.940 -2.667 67.332 1.00 22.34 H new ATOM 0 HE22 GLN A 33 9.503 -1.398 68.425 1.00 22.34 H new ATOM 551 N SER A 34 5.026 0.355 63.548 1.00 11.43 N ATOM 552 CA SER A 34 4.111 1.237 62.851 1.00 62.44 C ATOM 553 C SER A 34 2.969 1.677 63.753 1.00 44.14 C ATOM 554 O SER A 34 2.433 2.775 63.603 1.00 31.42 O ATOM 555 CB SER A 34 3.547 0.533 61.617 1.00 73.44 C ATOM 556 OG SER A 34 2.700 -0.532 62.028 1.00 55.11 O ATOM 0 H SER A 34 5.053 -0.603 63.200 1.00 11.43 H new ATOM 0 HA SER A 34 4.667 2.124 62.547 1.00 62.44 H new ATOM 0 HB2 SER A 34 2.989 1.241 61.004 1.00 73.44 H new ATOM 0 HB3 SER A 34 4.360 0.149 61.000 1.00 73.44 H new ATOM 0 HG SER A 34 3.186 -1.116 62.647 1.00 55.11 H new ATOM 562 N LEU A 35 2.577 0.799 64.680 1.00 61.32 N ATOM 563 CA LEU A 35 1.470 1.122 65.568 1.00 34.02 C ATOM 564 C LEU A 35 1.778 2.351 66.407 1.00 42.43 C ATOM 565 O LEU A 35 0.916 3.208 66.603 1.00 22.40 O ATOM 566 CB LEU A 35 1.196 -0.088 66.480 1.00 22.42 C ATOM 567 CG LEU A 35 -0.037 0.148 67.376 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.329 0.071 66.549 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.072 -0.932 68.465 1.00 41.21 C ATOM 0 H LEU A 35 3.000 -0.117 64.830 1.00 61.32 H new ATOM 0 HA LEU A 35 0.588 1.346 64.968 1.00 34.02 H new ATOM 0 HB2 LEU A 35 1.039 -0.977 65.869 1.00 22.42 H new ATOM 0 HB3 LEU A 35 2.069 -0.280 67.104 1.00 22.42 H new ATOM 0 HG LEU A 35 0.034 1.139 67.824 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.188 0.240 67.199 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.308 0.833 65.770 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.409 -0.915 66.091 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -0.940 -0.775 69.105 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.137 -1.916 68.000 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.836 -0.874 69.065 1.00 41.21 H new ATOM 581 N LYS A 36 3.012 2.445 66.900 1.00 14.21 N ATOM 582 CA LYS A 36 3.386 3.597 67.704 1.00 33.34 C ATOM 583 C LYS A 36 3.277 4.900 66.918 1.00 11.12 C ATOM 584 O LYS A 36 2.834 5.920 67.448 1.00 20.33 O ATOM 585 CB LYS A 36 4.818 3.430 68.228 1.00 73.11 C ATOM 586 CG LYS A 36 5.160 4.575 69.193 1.00 31.42 C ATOM 587 CD LYS A 36 6.608 4.435 69.665 1.00 4.15 C ATOM 588 CE LYS A 36 6.898 5.485 70.742 1.00 25.42 C ATOM 589 NZ LYS A 36 8.194 5.171 71.408 1.00 71.12 N ATOM 0 H LYS A 36 3.750 1.755 66.760 1.00 14.21 H new ATOM 0 HA LYS A 36 2.690 3.651 68.541 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.918 2.472 68.737 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.521 3.423 67.395 1.00 73.11 H new ATOM 0 HG2 LYS A 36 5.020 5.536 68.697 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.485 4.557 70.049 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.777 3.434 70.063 1.00 4.15 H new ATOM 0 HD3 LYS A 36 7.290 4.563 68.824 1.00 4.15 H new ATOM 0 HE2 LYS A 36 6.938 6.478 70.295 1.00 25.42 H new ATOM 0 HE3 LYS A 36 6.093 5.499 71.477 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 8.390 5.884 72.139 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 8.139 4.230 71.848 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 8.958 5.179 70.702 1.00 71.12 H new ATOM 603 N ASP A 37 3.728 4.872 65.661 1.00 24.34 N ATOM 604 CA ASP A 37 3.710 6.085 64.842 1.00 34.10 C ATOM 605 C ASP A 37 2.312 6.668 64.639 1.00 0.00 C ATOM 606 O ASP A 37 2.130 7.885 64.674 1.00 4.30 O ATOM 607 CB ASP A 37 4.323 5.777 63.476 1.00 73.02 C ATOM 608 CG ASP A 37 4.530 7.070 62.696 1.00 31.53 C ATOM 609 OD1 ASP A 37 4.297 8.126 63.263 1.00 40.14 O ATOM 610 OD2 ASP A 37 4.917 6.988 61.542 1.00 72.31 O ATOM 0 H ASP A 37 4.101 4.044 65.198 1.00 24.34 H new ATOM 0 HA ASP A 37 4.289 6.834 65.381 1.00 34.10 H new ATOM 0 HB2 ASP A 37 5.275 5.262 63.603 1.00 73.02 H new ATOM 0 HB3 ASP A 37 3.670 5.106 62.918 1.00 73.02 H new ATOM 615 N ASP A 38 1.326 5.798 64.411 1.00 14.53 N ATOM 616 CA ASP A 38 -0.058 6.242 64.186 1.00 52.01 C ATOM 617 C ASP A 38 -1.060 5.412 64.988 1.00 55.12 C ATOM 618 O ASP A 38 -1.736 4.567 64.401 1.00 54.45 O ATOM 619 CB ASP A 38 -0.383 6.117 62.697 1.00 64.33 C ATOM 620 CG ASP A 38 0.630 6.906 61.873 1.00 75.33 C ATOM 621 OD1 ASP A 38 0.388 8.078 61.637 1.00 43.12 O ATOM 622 OD2 ASP A 38 1.633 6.326 61.490 1.00 43.15 O ATOM 0 H ASP A 38 1.455 4.787 64.377 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.139 7.277 64.517 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.368 5.068 62.400 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -1.389 6.488 62.504 1.00 64.33 H new ATOM 627 N PRO A 39 -1.198 5.579 66.279 1.00 2.35 N ATOM 628 CA PRO A 39 -2.176 4.743 67.031 1.00 63.52 C ATOM 629 C PRO A 39 -3.602 4.893 66.476 1.00 2.21 C ATOM 630 O PRO A 39 -4.386 3.944 66.500 1.00 61.23 O ATOM 631 CB PRO A 39 -2.061 5.249 68.488 1.00 53.14 C ATOM 632 CG PRO A 39 -1.373 6.581 68.399 1.00 51.34 C ATOM 633 CD PRO A 39 -0.490 6.532 67.149 1.00 64.23 C ATOM 0 HA PRO A 39 -1.963 3.677 66.948 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -3.044 5.346 68.948 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.489 4.552 69.101 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -2.101 7.389 68.328 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.774 6.768 69.290 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.397 7.512 66.682 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.520 6.193 67.381 1.00 64.23 H new ATOM 641 N SER A 40 -3.919 6.077 65.954 1.00 4.33 N ATOM 642 CA SER A 40 -5.240 6.317 65.370 1.00 13.21 C ATOM 643 C SER A 40 -5.507 5.374 64.195 1.00 51.10 C ATOM 644 O SER A 40 -6.634 4.927 63.976 1.00 32.13 O ATOM 645 CB SER A 40 -5.341 7.767 64.894 1.00 51.14 C ATOM 646 OG SER A 40 -6.674 8.036 64.481 1.00 23.14 O ATOM 0 H SER A 40 -3.288 6.878 65.923 1.00 4.33 H new ATOM 0 HA SER A 40 -5.988 6.127 66.139 1.00 13.21 H new ATOM 0 HB2 SER A 40 -5.053 8.446 65.697 1.00 51.14 H new ATOM 0 HB3 SER A 40 -4.651 7.939 64.068 1.00 51.14 H new ATOM 0 HG SER A 40 -6.741 8.965 64.177 1.00 23.14 H new ATOM 652 N GLN A 41 -4.448 5.099 63.437 1.00 64.11 N ATOM 653 CA GLN A 41 -4.514 4.233 62.256 1.00 21.21 C ATOM 654 C GLN A 41 -4.352 2.759 62.570 1.00 63.34 C ATOM 655 O GLN A 41 -4.172 1.954 61.658 1.00 64.12 O ATOM 656 CB GLN A 41 -3.494 4.655 61.205 1.00 4.21 C ATOM 657 CG GLN A 41 -3.845 6.056 60.715 1.00 53.11 C ATOM 658 CD GLN A 41 -2.833 6.521 59.681 1.00 73.40 C ATOM 659 OE1 GLN A 41 -1.696 6.047 59.657 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.213 7.376 58.776 1.00 31.31 N ATOM 0 H GLN A 41 -3.516 5.470 63.623 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.521 4.362 61.860 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.489 4.644 61.628 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.497 3.952 60.372 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -4.845 6.057 60.281 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -3.861 6.749 61.556 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.156 7.763 58.804 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -2.567 7.659 58.039 1.00 31.31 H new ATOM 669 N SER A 42 -4.396 2.389 63.835 1.00 22.41 N ATOM 670 CA SER A 42 -4.222 0.989 64.173 1.00 32.10 C ATOM 671 C SER A 42 -5.228 0.148 63.407 1.00 23.14 C ATOM 672 O SER A 42 -4.914 -0.968 62.993 1.00 21.14 O ATOM 673 CB SER A 42 -4.426 0.779 65.672 1.00 2.01 C ATOM 674 OG SER A 42 -4.109 -0.568 66.002 1.00 23.11 O ATOM 0 H SER A 42 -4.546 3.016 64.625 1.00 22.41 H new ATOM 0 HA SER A 42 -3.210 0.687 63.903 1.00 32.10 H new ATOM 0 HB2 SER A 42 -3.793 1.463 66.237 1.00 2.01 H new ATOM 0 HB3 SER A 42 -5.458 1.000 65.945 1.00 2.01 H new ATOM 0 HG SER A 42 -4.237 -0.708 66.964 1.00 23.11 H new ATOM 680 N ALA A 43 -6.425 0.676 63.192 1.00 65.21 N ATOM 681 CA ALA A 43 -7.409 -0.083 62.442 1.00 63.33 C ATOM 682 C ALA A 43 -6.916 -0.330 61.018 1.00 54.34 C ATOM 683 O ALA A 43 -7.066 -1.428 60.479 1.00 22.33 O ATOM 684 CB ALA A 43 -8.714 0.706 62.376 1.00 1.04 C ATOM 0 H ALA A 43 -6.729 1.595 63.514 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.568 -1.039 62.942 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.455 0.138 61.813 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.084 0.883 63.386 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.537 1.661 61.882 1.00 1.04 H new ATOM 690 N ASN A 44 -6.300 0.689 60.415 1.00 0.42 N ATOM 691 CA ASN A 44 -5.775 0.530 59.065 1.00 64.12 C ATOM 692 C ASN A 44 -4.735 -0.583 59.031 1.00 64.33 C ATOM 693 O ASN A 44 -4.670 -1.369 58.086 1.00 73.11 O ATOM 694 CB ASN A 44 -5.131 1.838 58.608 1.00 33.42 C ATOM 695 CG ASN A 44 -6.166 2.964 58.586 1.00 41.31 C ATOM 696 OD1 ASN A 44 -5.836 4.145 59.040 1.00 74.23 O flip ATOM 697 ND2 ASN A 44 -7.307 2.754 58.174 1.00 54.12 N flip ATOM 0 H ASN A 44 -6.156 1.609 60.830 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.596 0.271 58.397 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.313 2.101 59.278 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -4.701 1.711 57.614 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.560 1.831 57.821 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -7.999 3.503 58.186 1.00 54.12 H new ATOM 704 N LEU A 45 -3.931 -0.642 60.093 1.00 41.32 N ATOM 705 CA LEU A 45 -2.896 -1.662 60.213 1.00 63.54 C ATOM 706 C LEU A 45 -3.505 -3.049 60.279 1.00 61.15 C ATOM 707 O LEU A 45 -2.921 -4.021 59.801 1.00 54.24 O ATOM 708 CB LEU A 45 -2.060 -1.427 61.480 1.00 51.25 C ATOM 709 CG LEU A 45 -1.418 -0.029 61.466 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.505 0.109 62.689 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.588 0.173 60.186 1.00 11.44 C ATOM 0 H LEU A 45 -3.979 0.005 60.880 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.259 -1.592 59.331 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.692 -1.532 62.362 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.282 -2.187 61.553 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.205 0.725 61.493 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.044 1.097 62.689 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.093 -0.018 63.598 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.272 -0.654 62.651 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.142 1.168 60.195 1.00 11.44 H new ATOM 0 HD22 LEU A 45 0.201 -0.578 60.142 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.234 0.073 59.314 1.00 11.44 H new ATOM 723 N LEU A 46 -4.659 -3.138 60.928 1.00 71.41 N ATOM 724 CA LEU A 46 -5.313 -4.419 61.114 1.00 61.10 C ATOM 725 C LEU A 46 -5.593 -5.085 59.772 1.00 31.50 C ATOM 726 O LEU A 46 -5.418 -6.296 59.627 1.00 54.02 O ATOM 727 CB LEU A 46 -6.635 -4.156 61.860 1.00 60.53 C ATOM 728 CG LEU A 46 -7.301 -5.472 62.346 1.00 44.45 C ATOM 729 CD1 LEU A 46 -8.204 -5.180 63.560 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.173 -6.101 61.240 1.00 0.20 C ATOM 0 H LEU A 46 -5.155 -2.343 61.330 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.671 -5.090 61.684 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.446 -3.508 62.716 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.322 -3.623 61.203 1.00 60.53 H new ATOM 0 HG LEU A 46 -6.504 -6.166 62.613 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -8.670 -6.106 63.898 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -7.604 -4.760 64.367 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -8.978 -4.468 63.275 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.625 -7.021 61.612 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.958 -5.401 60.953 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -7.553 -6.327 60.372 1.00 0.20 H new ATOM 742 N ALA A 47 -6.014 -4.299 58.786 1.00 34.35 N ATOM 743 CA ALA A 47 -6.299 -4.866 57.471 1.00 53.05 C ATOM 744 C ALA A 47 -5.051 -5.389 56.753 1.00 12.35 C ATOM 745 O ALA A 47 -5.089 -6.444 56.119 1.00 23.24 O ATOM 746 CB ALA A 47 -6.970 -3.808 56.593 1.00 33.42 C ATOM 0 H ALA A 47 -6.163 -3.293 58.867 1.00 34.35 H new ATOM 0 HA ALA A 47 -6.958 -5.718 57.635 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.183 -4.231 55.611 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -7.901 -3.486 57.059 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.305 -2.952 56.482 1.00 33.42 H new ATOM 752 N GLU A 48 -3.956 -4.632 56.826 1.00 4.11 N ATOM 753 CA GLU A 48 -2.723 -5.023 56.148 1.00 71.31 C ATOM 754 C GLU A 48 -2.098 -6.297 56.698 1.00 53.14 C ATOM 755 O GLU A 48 -1.506 -7.072 55.946 1.00 1.34 O ATOM 756 CB GLU A 48 -1.705 -3.885 56.244 1.00 1.10 C ATOM 757 CG GLU A 48 -2.228 -2.667 55.481 1.00 43.35 C ATOM 758 CD GLU A 48 -1.193 -1.546 55.514 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.223 -1.684 56.243 1.00 1.25 O ATOM 760 OE2 GLU A 48 -1.384 -0.569 54.810 1.00 22.11 O ATOM 0 H GLU A 48 -3.898 -3.754 57.342 1.00 4.11 H new ATOM 0 HA GLU A 48 -2.993 -5.226 55.112 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.531 -3.626 57.288 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -0.748 -4.203 55.830 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.447 -2.941 54.449 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.162 -2.323 55.925 1.00 43.35 H new ATOM 767 N ALA A 49 -2.185 -6.505 58.010 1.00 33.23 N ATOM 768 CA ALA A 49 -1.561 -7.686 58.591 1.00 2.00 C ATOM 769 C ALA A 49 -2.201 -8.971 58.093 1.00 71.01 C ATOM 770 O ALA A 49 -1.506 -9.941 57.791 1.00 35.52 O ATOM 771 CB ALA A 49 -1.665 -7.626 60.115 1.00 23.43 C ATOM 0 H ALA A 49 -2.665 -5.893 58.670 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.515 -7.691 58.283 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.197 -8.511 60.547 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.157 -6.733 60.479 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.715 -7.591 60.407 1.00 23.43 H new ATOM 777 N LYS A 50 -3.522 -8.975 57.996 1.00 4.25 N ATOM 778 CA LYS A 50 -4.219 -10.155 57.516 1.00 23.31 C ATOM 779 C LYS A 50 -3.796 -10.510 56.097 1.00 72.12 C ATOM 780 O LYS A 50 -3.666 -11.683 55.747 1.00 75.31 O ATOM 781 CB LYS A 50 -5.732 -9.915 57.561 1.00 25.20 C ATOM 782 CG LYS A 50 -6.474 -11.204 57.197 1.00 15.54 C ATOM 783 CD LYS A 50 -7.980 -10.940 57.187 1.00 73.13 C ATOM 784 CE LYS A 50 -8.727 -12.258 56.982 1.00 33.33 C ATOM 785 NZ LYS A 50 -8.634 -13.078 58.223 1.00 30.21 N ATOM 0 H LYS A 50 -4.123 -8.188 58.239 1.00 4.25 H new ATOM 0 HA LYS A 50 -3.959 -10.991 58.165 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.027 -9.584 58.557 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.004 -9.120 56.867 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.150 -11.559 56.219 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -6.236 -11.988 57.916 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.285 -10.479 58.126 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.232 -10.239 56.391 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -9.772 -12.063 56.739 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.301 -12.803 56.140 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -9.391 -13.791 58.226 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -7.710 -13.554 58.256 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -8.736 -12.462 59.055 1.00 30.21 H new ATOM 799 N LYS A 51 -3.635 -9.479 55.271 1.00 23.43 N ATOM 800 CA LYS A 51 -3.288 -9.681 53.871 1.00 54.50 C ATOM 801 C LYS A 51 -1.963 -10.420 53.674 1.00 75.32 C ATOM 802 O LYS A 51 -1.875 -11.320 52.840 1.00 61.01 O ATOM 803 CB LYS A 51 -3.209 -8.303 53.210 1.00 24.15 C ATOM 804 CG LYS A 51 -2.987 -8.432 51.703 1.00 5.50 C ATOM 805 CD LYS A 51 -2.855 -7.030 51.107 1.00 53.11 C ATOM 806 CE LYS A 51 -2.791 -7.125 49.587 1.00 31.35 C ATOM 807 NZ LYS A 51 -2.724 -5.755 49.004 1.00 54.42 N ATOM 0 H LYS A 51 -3.739 -8.502 55.546 1.00 23.43 H new ATOM 0 HA LYS A 51 -4.055 -10.309 53.419 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -4.129 -7.751 53.400 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.396 -7.729 53.653 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -2.088 -9.015 51.502 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -3.820 -8.962 51.242 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.703 -6.415 51.408 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -1.957 -6.544 51.489 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -1.918 -7.703 49.285 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -3.668 -7.650 49.208 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -2.680 -5.821 47.967 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -3.570 -5.218 49.282 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -1.875 -5.269 49.356 1.00 54.42 H new ATOM 821 N LEU A 52 -0.936 -10.055 54.440 1.00 14.24 N ATOM 822 CA LEU A 52 0.352 -10.731 54.307 1.00 55.12 C ATOM 823 C LEU A 52 0.231 -12.206 54.665 1.00 73.34 C ATOM 824 O LEU A 52 0.868 -13.068 54.058 1.00 73.02 O ATOM 825 CB LEU A 52 1.410 -10.045 55.185 1.00 71.21 C ATOM 826 CG LEU A 52 2.798 -10.685 54.957 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.325 -10.336 53.550 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.786 -10.148 56.007 1.00 45.20 C ATOM 0 H LEU A 52 -0.967 -9.315 55.141 1.00 14.24 H new ATOM 0 HA LEU A 52 0.668 -10.662 53.266 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.451 -8.981 54.952 1.00 71.21 H new ATOM 0 HB3 LEU A 52 1.131 -10.131 56.235 1.00 71.21 H new ATOM 0 HG LEU A 52 2.704 -11.767 55.047 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.303 -10.794 53.404 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.632 -10.713 52.798 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.412 -9.254 53.452 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.766 -10.598 55.848 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.864 -9.065 55.912 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.428 -10.400 57.005 1.00 45.20 H new ATOM 840 N ASN A 53 -0.574 -12.473 55.686 1.00 30.55 N ATOM 841 CA ASN A 53 -0.766 -13.831 56.172 1.00 12.22 C ATOM 842 C ASN A 53 -1.261 -14.784 55.095 1.00 20.35 C ATOM 843 O ASN A 53 -0.870 -15.953 55.072 1.00 22.15 O ATOM 844 CB ASN A 53 -1.761 -13.819 57.334 1.00 4.55 C ATOM 845 CG ASN A 53 -1.749 -15.168 58.039 1.00 21.40 C ATOM 846 OD1 ASN A 53 -1.102 -16.104 57.573 1.00 11.02 O ATOM 847 ND2 ASN A 53 -2.423 -15.324 59.145 1.00 12.51 N ATOM 0 H ASN A 53 -1.105 -11.765 56.193 1.00 30.55 H new ATOM 0 HA ASN A 53 0.209 -14.194 56.498 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.502 -13.028 58.038 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.763 -13.601 56.964 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -2.414 -16.224 59.625 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -2.959 -14.546 59.530 1.00 12.51 H new ATOM 854 N ASP A 54 -2.147 -14.311 54.228 1.00 50.01 N ATOM 855 CA ASP A 54 -2.690 -15.186 53.200 1.00 62.34 C ATOM 856 C ASP A 54 -1.600 -15.790 52.318 1.00 11.11 C ATOM 857 O ASP A 54 -1.676 -16.966 51.961 1.00 73.25 O ATOM 858 CB ASP A 54 -3.672 -14.405 52.325 1.00 11.40 C ATOM 859 CG ASP A 54 -4.412 -15.356 51.390 1.00 5.23 C ATOM 860 OD1 ASP A 54 -4.224 -16.553 51.525 1.00 12.01 O ATOM 861 OD2 ASP A 54 -5.156 -14.871 50.554 1.00 44.54 O ATOM 0 H ASP A 54 -2.497 -13.353 54.215 1.00 50.01 H new ATOM 0 HA ASP A 54 -3.199 -16.005 53.707 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.386 -13.871 52.953 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -3.136 -13.655 51.744 1.00 11.40 H new