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 29 ASN : amide:sc= -1.53 K(o=-3,f=-0.1) USER MOD Set 1.2: A 33 GLN : amide:sc= -1.48 K(o=-3,f=-0.1!) USER MOD Single : A 11 GLN : amide:sc= -0.0808 X(o=-0.081,f=-0.1) 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=-0.0078) USER MOD Single : A 22 ASN : amide:sc=-0.00175 K(o=-0.0018,f=-2.1!) USER MOD Single : A 24 ASN : amide:sc= -7.62! C(o=-7.6!,f=-1.2!) USER MOD Single : A 27 GLN : amide:sc= -0.146 K(o=-0.15,f=-0.86) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -164:sc= -0.0266 (180deg=-0.434) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-0.96) USER MOD Single : A 42 SER OG : rot 180:sc=-0.00924 USER MOD Single : A 44 ASN : amide:sc= -1.97 K(o=-2,f=-0.44) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 155:sc= -0.182 (180deg=-1.03) USER MOD Single : A 53 ASN : amide:sc= -1.08 K(o=-1.1,f=-0.34) USER MOD ----------------------------------------------------------------- ATOM 167 N GLN A 11 -7.006 -2.532 71.388 1.00 23.31 N ATOM 168 CA GLN A 11 -6.442 -3.674 72.094 1.00 35.21 C ATOM 169 C GLN A 11 -6.633 -4.973 71.310 1.00 31.32 C ATOM 170 O GLN A 11 -5.734 -5.815 71.270 1.00 14.42 O ATOM 171 CB GLN A 11 -7.107 -3.799 73.470 1.00 43.44 C ATOM 172 CG GLN A 11 -6.391 -4.860 74.315 1.00 25.43 C ATOM 173 CD GLN A 11 -5.035 -4.332 74.770 1.00 5.02 C ATOM 174 OE1 GLN A 11 -4.968 -3.353 75.513 1.00 45.33 O ATOM 175 NE2 GLN A 11 -3.946 -4.926 74.370 1.00 62.12 N ATOM 0 HA GLN A 11 -5.371 -3.508 72.207 1.00 35.21 H new ATOM 0 HB2 GLN A 11 -7.080 -2.838 73.983 1.00 43.44 H new ATOM 0 HB3 GLN A 11 -8.157 -4.067 73.351 1.00 43.44 H new ATOM 0 HG2 GLN A 11 -7.000 -5.119 75.181 1.00 25.43 H new ATOM 0 HG3 GLN A 11 -6.259 -5.773 73.734 1.00 25.43 H new ATOM 0 HE21 GLN A 11 -4.004 -5.737 73.754 1.00 62.12 H new ATOM 0 HE22 GLN A 11 -3.036 -4.580 74.673 1.00 62.12 H new ATOM 184 N ASN A 12 -7.798 -5.141 70.686 1.00 13.41 N ATOM 185 CA ASN A 12 -8.049 -6.357 69.921 1.00 72.10 C ATOM 186 C ASN A 12 -7.014 -6.538 68.822 1.00 64.04 C ATOM 187 O ASN A 12 -6.615 -7.658 68.508 1.00 71.12 O ATOM 188 CB ASN A 12 -9.433 -6.340 69.276 1.00 65.50 C ATOM 189 CG ASN A 12 -9.761 -7.748 68.776 1.00 14.44 C ATOM 190 OD1 ASN A 12 -10.034 -8.641 69.578 1.00 30.24 O ATOM 191 ND2 ASN A 12 -9.659 -8.021 67.506 1.00 22.34 N ATOM 0 H ASN A 12 -8.564 -4.468 70.694 1.00 13.41 H new ATOM 0 HA ASN A 12 -7.988 -7.184 70.628 1.00 72.10 H new ATOM 0 HB2 ASN A 12 -10.181 -6.012 69.997 1.00 65.50 H new ATOM 0 HB3 ASN A 12 -9.455 -5.631 68.448 1.00 65.50 H new ATOM 0 HD21 ASN A 12 -9.805 -8.975 67.176 1.00 22.34 H new ATOM 0 HD22 ASN A 12 -9.433 -7.281 66.842 1.00 22.34 H new ATOM 198 N ALA A 13 -6.618 -5.428 68.207 1.00 31.21 N ATOM 199 CA ALA A 13 -5.668 -5.495 67.109 1.00 71.52 C ATOM 200 C ALA A 13 -4.341 -6.070 67.571 1.00 24.53 C ATOM 201 O ALA A 13 -3.686 -6.805 66.832 1.00 54.55 O ATOM 202 CB ALA A 13 -5.453 -4.097 66.517 1.00 63.24 C ATOM 0 H ALA A 13 -6.935 -4.489 68.446 1.00 31.21 H new ATOM 0 HA ALA A 13 -6.078 -6.153 66.343 1.00 71.52 H new ATOM 0 HB1 ALA A 13 -4.740 -4.156 65.695 1.00 63.24 H new ATOM 0 HB2 ALA A 13 -6.402 -3.709 66.147 1.00 63.24 H new ATOM 0 HB3 ALA A 13 -5.064 -3.431 67.288 1.00 63.24 H new ATOM 208 N PHE A 14 -3.945 -5.750 68.795 1.00 65.22 N ATOM 209 CA PHE A 14 -2.692 -6.278 69.302 1.00 35.44 C ATOM 210 C PHE A 14 -2.755 -7.801 69.276 1.00 4.41 C ATOM 211 O PHE A 14 -1.834 -8.468 68.805 1.00 71.43 O ATOM 212 CB PHE A 14 -2.460 -5.776 70.731 1.00 55.01 C ATOM 213 CG PHE A 14 -1.096 -6.206 71.214 1.00 50.04 C ATOM 214 CD1 PHE A 14 0.029 -5.435 70.897 1.00 74.13 C ATOM 215 CD2 PHE A 14 -0.956 -7.368 71.979 1.00 43.20 C ATOM 216 CE1 PHE A 14 1.295 -5.828 71.346 1.00 14.34 C ATOM 217 CE2 PHE A 14 0.311 -7.760 72.428 1.00 42.42 C ATOM 218 CZ PHE A 14 1.436 -6.991 72.112 1.00 2.31 C ATOM 0 H PHE A 14 -4.457 -5.145 69.437 1.00 65.22 H new ATOM 0 HA PHE A 14 -1.864 -5.940 68.679 1.00 35.44 H new ATOM 0 HB2 PHE A 14 -2.540 -4.689 70.761 1.00 55.01 H new ATOM 0 HB3 PHE A 14 -3.231 -6.170 71.393 1.00 55.01 H new ATOM 0 HD1 PHE A 14 -0.080 -4.537 70.306 1.00 74.13 H new ATOM 0 HD2 PHE A 14 -1.824 -7.962 72.223 1.00 43.20 H new ATOM 0 HE1 PHE A 14 2.163 -5.234 71.101 1.00 14.34 H new ATOM 0 HE2 PHE A 14 0.420 -8.657 73.019 1.00 42.42 H new ATOM 0 HZ PHE A 14 2.413 -7.294 72.459 1.00 2.31 H new ATOM 228 N TRP A 15 -3.885 -8.335 69.740 1.00 12.23 N ATOM 229 CA TRP A 15 -4.111 -9.776 69.722 1.00 25.15 C ATOM 230 C TRP A 15 -4.077 -10.354 68.318 1.00 25.25 C ATOM 231 O TRP A 15 -3.599 -11.470 68.111 1.00 74.33 O ATOM 232 CB TRP A 15 -5.463 -10.101 70.376 1.00 34.13 C ATOM 233 CG TRP A 15 -5.355 -9.946 71.855 1.00 51.05 C ATOM 234 CD1 TRP A 15 -5.823 -8.907 72.583 1.00 42.54 C ATOM 235 CD2 TRP A 15 -4.744 -10.870 72.796 1.00 12.12 C ATOM 236 NE1 TRP A 15 -5.530 -9.135 73.918 1.00 41.15 N ATOM 237 CE2 TRP A 15 -4.865 -10.335 74.098 1.00 34.20 C ATOM 238 CE3 TRP A 15 -4.099 -12.113 72.641 1.00 4.10 C ATOM 239 CZ2 TRP A 15 -4.364 -11.007 75.212 1.00 4.31 C ATOM 240 CZ3 TRP A 15 -3.595 -12.792 73.761 1.00 73.32 C ATOM 241 CH2 TRP A 15 -3.727 -12.241 75.044 1.00 14.45 C ATOM 0 H TRP A 15 -4.654 -7.792 70.131 1.00 12.23 H new ATOM 0 HA TRP A 15 -3.298 -10.234 70.285 1.00 25.15 H new ATOM 0 HB2 TRP A 15 -6.235 -9.438 69.986 1.00 34.13 H new ATOM 0 HB3 TRP A 15 -5.763 -11.119 70.128 1.00 34.13 H new ATOM 0 HD1 TRP A 15 -6.339 -8.044 72.190 1.00 42.54 H new ATOM 0 HE1 TRP A 15 -5.775 -8.497 74.675 1.00 41.15 H new ATOM 0 HE3 TRP A 15 -3.992 -12.545 71.657 1.00 4.10 H new ATOM 0 HZ2 TRP A 15 -4.467 -10.578 76.198 1.00 4.31 H new ATOM 0 HZ3 TRP A 15 -3.102 -13.745 73.634 1.00 73.32 H new ATOM 0 HH2 TRP A 15 -3.337 -12.769 75.902 1.00 14.45 H new ATOM 252 N GLU A 16 -4.617 -9.615 67.362 1.00 74.21 N ATOM 253 CA GLU A 16 -4.664 -10.112 66.001 1.00 41.10 C ATOM 254 C GLU A 16 -3.267 -10.389 65.466 1.00 51.32 C ATOM 255 O GLU A 16 -3.054 -11.370 64.751 1.00 41.00 O ATOM 256 CB GLU A 16 -5.374 -9.080 65.123 1.00 2.25 C ATOM 257 CG GLU A 16 -5.572 -9.630 63.711 1.00 70.52 C ATOM 258 CD GLU A 16 -6.583 -10.771 63.731 1.00 51.23 C ATOM 259 OE1 GLU A 16 -7.398 -10.798 64.639 1.00 0.43 O ATOM 260 OE2 GLU A 16 -6.528 -11.601 62.839 1.00 3.24 O ATOM 0 H GLU A 16 -5.020 -8.688 67.500 1.00 74.21 H new ATOM 0 HA GLU A 16 -5.213 -11.054 65.986 1.00 41.10 H new ATOM 0 HB2 GLU A 16 -6.339 -8.824 65.559 1.00 2.25 H new ATOM 0 HB3 GLU A 16 -4.788 -8.162 65.084 1.00 2.25 H new ATOM 0 HG2 GLU A 16 -5.920 -8.837 63.049 1.00 70.52 H new ATOM 0 HG3 GLU A 16 -4.621 -9.983 63.313 1.00 70.52 H new ATOM 267 N ILE A 17 -2.306 -9.541 65.821 1.00 1.12 N ATOM 268 CA ILE A 17 -0.943 -9.755 65.358 1.00 74.12 C ATOM 269 C ILE A 17 -0.422 -11.090 65.882 1.00 52.43 C ATOM 270 O ILE A 17 0.218 -11.853 65.158 1.00 71.24 O ATOM 271 CB ILE A 17 -0.034 -8.622 65.860 1.00 31.21 C ATOM 272 CG1 ILE A 17 -0.579 -7.245 65.435 1.00 21.11 C ATOM 273 CG2 ILE A 17 1.367 -8.801 65.272 1.00 5.42 C ATOM 274 CD1 ILE A 17 -0.967 -7.239 63.953 1.00 11.10 C ATOM 0 H ILE A 17 -2.441 -8.721 66.412 1.00 1.12 H new ATOM 0 HA ILE A 17 -0.939 -9.765 64.268 1.00 74.12 H new ATOM 0 HB ILE A 17 -0.002 -8.666 66.949 1.00 31.21 H new ATOM 0 HG12 ILE A 17 -1.448 -6.991 66.043 1.00 21.11 H new ATOM 0 HG13 ILE A 17 0.174 -6.479 65.620 1.00 21.11 H new ATOM 0 HG21 ILE A 17 2.015 -7.999 65.626 1.00 5.42 H new ATOM 0 HG22 ILE A 17 1.774 -9.762 65.587 1.00 5.42 H new ATOM 0 HG23 ILE A 17 1.312 -8.770 64.184 1.00 5.42 H new ATOM 0 HD11 ILE A 17 -1.348 -6.255 63.681 1.00 11.10 H new ATOM 0 HD12 ILE A 17 -0.091 -7.469 63.347 1.00 11.10 H new ATOM 0 HD13 ILE A 17 -1.738 -7.989 63.776 1.00 11.10 H new ATOM 286 N LEU A 18 -0.701 -11.354 67.156 1.00 13.32 N ATOM 287 CA LEU A 18 -0.260 -12.591 67.791 1.00 64.35 C ATOM 288 C LEU A 18 -0.875 -13.821 67.139 1.00 73.55 C ATOM 289 O LEU A 18 -0.242 -14.874 67.059 1.00 1.11 O ATOM 290 CB LEU A 18 -0.662 -12.577 69.270 1.00 23.24 C ATOM 291 CG LEU A 18 -0.066 -11.357 69.993 1.00 32.10 C ATOM 292 CD1 LEU A 18 -0.411 -11.445 71.485 1.00 51.45 C ATOM 293 CD2 LEU A 18 1.465 -11.325 69.825 1.00 62.50 C ATOM 0 H LEU A 18 -1.229 -10.730 67.766 1.00 13.32 H new ATOM 0 HA LEU A 18 0.823 -12.646 67.678 1.00 64.35 H new ATOM 0 HB2 LEU A 18 -1.749 -12.559 69.355 1.00 23.24 H new ATOM 0 HB3 LEU A 18 -0.320 -13.493 69.752 1.00 23.24 H new ATOM 0 HG LEU A 18 -0.484 -10.448 69.562 1.00 32.10 H new ATOM 0 HD11 LEU A 18 0.007 -10.584 72.007 1.00 51.45 H new ATOM 0 HD12 LEU A 18 -1.494 -11.453 71.608 1.00 51.45 H new ATOM 0 HD13 LEU A 18 0.008 -12.361 71.902 1.00 51.45 H new ATOM 0 HD21 LEU A 18 1.870 -10.455 70.343 1.00 62.50 H new ATOM 0 HD22 LEU A 18 1.896 -12.232 70.248 1.00 62.50 H new ATOM 0 HD23 LEU A 18 1.714 -11.265 68.765 1.00 62.50 H new ATOM 305 N HIS A 19 -2.130 -13.699 66.725 1.00 44.31 N ATOM 306 CA HIS A 19 -2.830 -14.834 66.144 1.00 21.24 C ATOM 307 C HIS A 19 -2.152 -15.388 64.890 1.00 30.12 C ATOM 308 O HIS A 19 -2.002 -16.593 64.765 1.00 12.43 O ATOM 309 CB HIS A 19 -4.264 -14.429 65.802 1.00 12.43 C ATOM 310 CG HIS A 19 -5.016 -15.633 65.308 1.00 42.34 C ATOM 311 ND1 HIS A 19 -5.298 -16.713 66.130 1.00 65.23 N ATOM 312 CD2 HIS A 19 -5.551 -15.945 64.082 1.00 34.10 C ATOM 313 CE1 HIS A 19 -5.972 -17.617 65.396 1.00 13.41 C ATOM 314 NE2 HIS A 19 -6.154 -17.198 64.140 1.00 31.43 N ATOM 0 H HIS A 19 -2.676 -12.839 66.780 1.00 44.31 H new ATOM 0 HA HIS A 19 -2.814 -15.627 66.892 1.00 21.24 H new ATOM 0 HB2 HIS A 19 -4.756 -14.014 66.681 1.00 12.43 H new ATOM 0 HB3 HIS A 19 -4.262 -13.649 65.040 1.00 12.43 H new ATOM 0 HD2 HIS A 19 -5.510 -15.314 63.206 1.00 34.10 H new ATOM 0 HE1 HIS A 19 -6.323 -18.565 65.775 1.00 13.41 H new ATOM 0 HE2 HIS A 19 -6.632 -17.691 63.386 1.00 31.43 H new ATOM 323 N LEU A 20 -1.741 -14.497 63.983 1.00 53.41 N ATOM 324 CA LEU A 20 -1.096 -14.895 62.710 1.00 33.53 C ATOM 325 C LEU A 20 -0.170 -16.112 62.889 1.00 54.01 C ATOM 326 O LEU A 20 1.008 -15.931 63.200 1.00 31.14 O ATOM 327 CB LEU A 20 -0.266 -13.717 62.163 1.00 25.23 C ATOM 328 CG LEU A 20 -1.037 -12.394 62.311 1.00 15.11 C ATOM 329 CD1 LEU A 20 -0.201 -11.245 61.751 1.00 11.51 C ATOM 330 CD2 LEU A 20 -2.351 -12.469 61.535 1.00 14.15 C ATOM 0 H LEU A 20 -1.840 -13.489 64.100 1.00 53.41 H new ATOM 0 HA LEU A 20 -1.888 -15.168 62.012 1.00 33.53 H new ATOM 0 HB2 LEU A 20 0.681 -13.654 62.698 1.00 25.23 H new ATOM 0 HB3 LEU A 20 -0.028 -13.890 61.113 1.00 25.23 H new ATOM 0 HG LEU A 20 -1.242 -12.223 63.368 1.00 15.11 H new ATOM 0 HD11 LEU A 20 -0.750 -10.310 61.858 1.00 11.51 H new ATOM 0 HD12 LEU A 20 0.739 -11.178 62.299 1.00 11.51 H new ATOM 0 HD13 LEU A 20 0.006 -11.426 60.696 1.00 11.51 H new ATOM 0 HD21 LEU A 20 -2.892 -11.529 61.644 1.00 14.15 H new ATOM 0 HD22 LEU A 20 -2.141 -12.647 60.480 1.00 14.15 H new ATOM 0 HD23 LEU A 20 -2.959 -13.285 61.926 1.00 14.15 H new ATOM 342 N PRO A 21 -0.648 -17.347 62.741 1.00 5.43 N ATOM 343 CA PRO A 21 0.240 -18.534 62.963 1.00 4.55 C ATOM 344 C PRO A 21 1.366 -18.638 61.928 1.00 42.01 C ATOM 345 O PRO A 21 2.480 -19.066 62.235 1.00 40.55 O ATOM 346 CB PRO A 21 -0.723 -19.731 62.883 1.00 51.03 C ATOM 347 CG PRO A 21 -1.849 -19.266 62.015 1.00 52.01 C ATOM 348 CD PRO A 21 -2.006 -17.762 62.282 1.00 10.12 C ATOM 0 HA PRO A 21 0.767 -18.475 63.916 1.00 4.55 H new ATOM 0 HB2 PRO A 21 -0.231 -20.605 62.456 1.00 51.03 H new ATOM 0 HB3 PRO A 21 -1.080 -20.017 63.872 1.00 51.03 H new ATOM 0 HG2 PRO A 21 -1.632 -19.454 60.963 1.00 52.01 H new ATOM 0 HG3 PRO A 21 -2.769 -19.801 62.251 1.00 52.01 H new ATOM 0 HD2 PRO A 21 -2.308 -17.224 61.383 1.00 10.12 H new ATOM 0 HD3 PRO A 21 -2.764 -17.566 63.041 1.00 10.12 H new ATOM 356 N ASN A 22 1.041 -18.254 60.697 1.00 21.44 N ATOM 357 CA ASN A 22 1.988 -18.309 59.584 1.00 1.13 C ATOM 358 C ASN A 22 3.241 -17.472 59.824 1.00 54.44 C ATOM 359 O ASN A 22 4.314 -17.796 59.317 1.00 64.32 O ATOM 360 CB ASN A 22 1.305 -17.880 58.278 1.00 64.41 C ATOM 361 CG ASN A 22 0.204 -18.874 57.936 1.00 1.31 C ATOM 362 OD1 ASN A 22 0.149 -19.956 58.518 1.00 33.00 O ATOM 363 ND2 ASN A 22 -0.651 -18.591 56.994 1.00 41.12 N ATOM 0 H ASN A 22 0.120 -17.898 60.442 1.00 21.44 H new ATOM 0 HA ASN A 22 2.313 -19.346 59.503 1.00 1.13 H new ATOM 0 HB2 ASN A 22 0.887 -16.879 58.385 1.00 64.41 H new ATOM 0 HB3 ASN A 22 2.035 -17.836 57.470 1.00 64.41 H new ATOM 0 HD21 ASN A 22 -1.369 -19.268 56.737 1.00 41.12 H new ATOM 0 HD22 ASN A 22 -0.602 -17.692 56.514 1.00 41.12 H new ATOM 370 N LEU A 23 3.087 -16.351 60.529 1.00 72.44 N ATOM 371 CA LEU A 23 4.212 -15.434 60.737 1.00 24.15 C ATOM 372 C LEU A 23 4.993 -15.741 62.009 1.00 4.35 C ATOM 373 O LEU A 23 4.419 -16.096 63.038 1.00 20.33 O ATOM 374 CB LEU A 23 3.690 -14.001 60.847 1.00 62.31 C ATOM 375 CG LEU A 23 2.810 -13.641 59.641 1.00 5.24 C ATOM 376 CD1 LEU A 23 2.474 -12.147 59.685 1.00 2.41 C ATOM 377 CD2 LEU A 23 3.518 -13.986 58.334 1.00 50.21 C ATOM 0 H LEU A 23 2.210 -16.058 60.960 1.00 72.44 H new ATOM 0 HA LEU A 23 4.878 -15.557 59.883 1.00 24.15 H new ATOM 0 HB2 LEU A 23 3.116 -13.889 61.767 1.00 62.31 H new ATOM 0 HB3 LEU A 23 4.529 -13.308 60.909 1.00 62.31 H new ATOM 0 HG LEU A 23 1.888 -14.221 59.689 1.00 5.24 H new ATOM 0 HD11 LEU A 23 1.849 -11.889 58.830 1.00 2.41 H new ATOM 0 HD12 LEU A 23 1.938 -11.922 60.607 1.00 2.41 H new ATOM 0 HD13 LEU A 23 3.395 -11.566 59.650 1.00 2.41 H new ATOM 0 HD21 LEU A 23 2.877 -13.723 57.493 1.00 50.21 H new ATOM 0 HD22 LEU A 23 4.452 -13.427 58.268 1.00 50.21 H new ATOM 0 HD23 LEU A 23 3.732 -15.054 58.307 1.00 50.21 H new ATOM 389 N ASN A 24 6.315 -15.558 61.930 1.00 53.33 N ATOM 390 CA ASN A 24 7.179 -15.771 63.086 1.00 34.12 C ATOM 391 C ASN A 24 7.128 -14.527 63.964 1.00 21.20 C ATOM 392 O ASN A 24 6.507 -13.530 63.592 1.00 4.03 O ATOM 393 CB ASN A 24 8.621 -16.081 62.660 1.00 54.45 C ATOM 394 CG ASN A 24 9.315 -14.849 62.080 1.00 14.24 C ATOM 395 OD1 ASN A 24 10.488 -14.921 61.715 1.00 52.10 O ATOM 396 ND2 ASN A 24 8.668 -13.725 61.960 1.00 10.10 N ATOM 0 H ASN A 24 6.803 -15.265 61.083 1.00 53.33 H new ATOM 0 HA ASN A 24 6.823 -16.635 63.647 1.00 34.12 H new ATOM 0 HB2 ASN A 24 9.184 -16.445 63.519 1.00 54.45 H new ATOM 0 HB3 ASN A 24 8.618 -16.880 61.919 1.00 54.45 H new ATOM 0 HD21 ASN A 24 9.134 -12.908 61.565 1.00 10.10 H new ATOM 0 HD22 ASN A 24 7.696 -13.662 62.261 1.00 10.10 H new ATOM 403 N GLU A 25 7.725 -14.593 65.138 1.00 2.50 N ATOM 404 CA GLU A 25 7.669 -13.464 66.059 1.00 70.01 C ATOM 405 C GLU A 25 8.313 -12.175 65.521 1.00 23.41 C ATOM 406 O GLU A 25 7.843 -11.086 65.846 1.00 54.44 O ATOM 407 CB GLU A 25 8.359 -13.852 67.366 1.00 41.34 C ATOM 408 CG GLU A 25 7.583 -14.984 68.039 1.00 14.41 C ATOM 409 CD GLU A 25 8.225 -15.332 69.378 1.00 31.22 C ATOM 410 OE1 GLU A 25 9.303 -14.828 69.644 1.00 53.54 O ATOM 411 OE2 GLU A 25 7.630 -16.100 70.116 1.00 60.43 O ATOM 0 H GLU A 25 8.248 -15.401 65.477 1.00 2.50 H new ATOM 0 HA GLU A 25 6.612 -13.243 66.206 1.00 70.01 H new ATOM 0 HB2 GLU A 25 9.384 -14.167 67.168 1.00 41.34 H new ATOM 0 HB3 GLU A 25 8.413 -12.990 68.030 1.00 41.34 H new ATOM 0 HG2 GLU A 25 6.546 -14.685 68.190 1.00 14.41 H new ATOM 0 HG3 GLU A 25 7.571 -15.862 67.393 1.00 14.41 H new ATOM 418 N GLU A 26 9.396 -12.264 64.745 1.00 15.03 N ATOM 419 CA GLU A 26 10.034 -11.028 64.272 1.00 73.00 C ATOM 420 C GLU A 26 9.098 -10.179 63.397 1.00 60.10 C ATOM 421 O GLU A 26 9.056 -8.948 63.530 1.00 20.24 O ATOM 422 CB GLU A 26 11.299 -11.385 63.479 1.00 33.15 C ATOM 423 CG GLU A 26 12.072 -10.115 63.094 1.00 23.24 C ATOM 424 CD GLU A 26 12.665 -9.469 64.342 1.00 21.30 C ATOM 425 OE1 GLU A 26 12.873 -10.180 65.311 1.00 33.33 O ATOM 426 OE2 GLU A 26 12.900 -8.272 64.311 1.00 64.52 O ATOM 0 H GLU A 26 9.835 -13.133 64.441 1.00 15.03 H new ATOM 0 HA GLU A 26 10.285 -10.430 65.148 1.00 73.00 H new ATOM 0 HB2 GLU A 26 11.936 -12.038 64.075 1.00 33.15 H new ATOM 0 HB3 GLU A 26 11.027 -11.938 62.580 1.00 33.15 H new ATOM 0 HG2 GLU A 26 12.866 -10.362 62.390 1.00 23.24 H new ATOM 0 HG3 GLU A 26 11.407 -9.413 62.591 1.00 23.24 H new ATOM 433 N GLN A 27 8.317 -10.823 62.534 1.00 53.11 N ATOM 434 CA GLN A 27 7.380 -10.076 61.702 1.00 10.33 C ATOM 435 C GLN A 27 6.353 -9.344 62.545 1.00 42.41 C ATOM 436 O GLN A 27 5.934 -8.236 62.209 1.00 34.43 O ATOM 437 CB GLN A 27 6.686 -10.993 60.695 1.00 64.43 C ATOM 438 CG GLN A 27 7.713 -11.536 59.698 1.00 31.30 C ATOM 439 CD GLN A 27 7.023 -12.433 58.678 1.00 54.30 C ATOM 440 OE1 GLN A 27 6.826 -13.621 58.932 1.00 43.24 O ATOM 441 NE2 GLN A 27 6.626 -11.931 57.539 1.00 5.41 N ATOM 0 H GLN A 27 8.312 -11.833 62.394 1.00 53.11 H new ATOM 0 HA GLN A 27 7.957 -9.333 61.151 1.00 10.33 H new ATOM 0 HB2 GLN A 27 6.199 -11.818 61.215 1.00 64.43 H new ATOM 0 HB3 GLN A 27 5.906 -10.445 60.166 1.00 64.43 H new ATOM 0 HG2 GLN A 27 8.212 -10.710 59.190 1.00 31.30 H new ATOM 0 HG3 GLN A 27 8.484 -12.097 60.226 1.00 31.30 H new ATOM 0 HE21 GLN A 27 6.790 -10.946 57.331 1.00 5.41 H new ATOM 0 HE22 GLN A 27 6.152 -12.524 56.858 1.00 5.41 H new ATOM 450 N ARG A 28 5.939 -9.974 63.638 1.00 62.14 N ATOM 451 CA ARG A 28 4.948 -9.363 64.504 1.00 4.15 C ATOM 452 C ARG A 28 5.445 -8.026 65.021 1.00 35.40 C ATOM 453 O ARG A 28 4.680 -7.069 65.137 1.00 32.24 O ATOM 454 CB ARG A 28 4.668 -10.292 65.682 1.00 51.12 C ATOM 455 CG ARG A 28 4.052 -11.592 65.164 1.00 62.14 C ATOM 456 CD ARG A 28 3.679 -12.480 66.348 1.00 71.02 C ATOM 457 NE ARG A 28 3.281 -13.805 65.876 1.00 31.13 N ATOM 458 CZ ARG A 28 3.361 -14.871 66.668 1.00 54.21 C ATOM 459 NH1 ARG A 28 3.802 -14.745 67.889 1.00 41.20 N ATOM 460 NH2 ARG A 28 2.998 -16.044 66.221 1.00 12.35 N ATOM 0 H ARG A 28 6.269 -10.891 63.939 1.00 62.14 H new ATOM 0 HA ARG A 28 4.034 -9.199 63.934 1.00 4.15 H new ATOM 0 HB2 ARG A 28 5.591 -10.503 66.221 1.00 51.12 H new ATOM 0 HB3 ARG A 28 3.990 -9.810 66.387 1.00 51.12 H new ATOM 0 HG2 ARG A 28 3.168 -11.375 64.564 1.00 62.14 H new ATOM 0 HG3 ARG A 28 4.758 -12.109 64.515 1.00 62.14 H new ATOM 0 HD2 ARG A 28 4.526 -12.567 67.028 1.00 71.02 H new ATOM 0 HD3 ARG A 28 2.864 -12.026 66.911 1.00 71.02 H new ATOM 0 HE ARG A 28 2.936 -13.914 64.922 1.00 31.13 H new ATOM 0 HH11 ARG A 28 4.086 -13.829 68.237 1.00 41.20 H new ATOM 0 HH12 ARG A 28 3.863 -15.562 68.496 1.00 41.20 H new ATOM 0 HH21 ARG A 28 2.654 -16.142 65.266 1.00 12.35 H new ATOM 0 HH22 ARG A 28 3.059 -16.862 66.827 1.00 12.35 H new ATOM 474 N ASN A 29 6.739 -7.959 65.313 1.00 24.15 N ATOM 475 CA ASN A 29 7.318 -6.721 65.797 1.00 60.44 C ATOM 476 C ASN A 29 7.112 -5.585 64.818 1.00 75.34 C ATOM 477 O ASN A 29 6.890 -4.444 65.223 1.00 70.51 O ATOM 478 CB ASN A 29 8.808 -6.877 66.084 1.00 73.24 C ATOM 479 CG ASN A 29 9.313 -5.596 66.738 1.00 64.23 C ATOM 480 OD1 ASN A 29 10.034 -4.820 66.109 1.00 23.13 O ATOM 481 ND2 ASN A 29 8.935 -5.302 67.951 1.00 22.23 N ATOM 0 H ASN A 29 7.394 -8.736 65.224 1.00 24.15 H new ATOM 0 HA ASN A 29 6.801 -6.480 66.726 1.00 60.44 H new ATOM 0 HB2 ASN A 29 8.980 -7.730 66.740 1.00 73.24 H new ATOM 0 HB3 ASN A 29 9.353 -7.071 65.160 1.00 73.24 H new ATOM 0 HD21 ASN A 29 9.236 -4.428 68.381 1.00 22.23 H new ATOM 0 HD22 ASN A 29 8.338 -5.946 68.469 1.00 22.23 H new ATOM 488 N GLY A 30 7.226 -5.877 63.526 1.00 62.31 N ATOM 489 CA GLY A 30 7.083 -4.810 62.549 1.00 31.33 C ATOM 490 C GLY A 30 5.746 -4.091 62.692 1.00 73.22 C ATOM 491 O GLY A 30 5.697 -2.863 62.639 1.00 3.32 O ATOM 0 H GLY A 30 7.409 -6.805 63.144 1.00 62.31 H new ATOM 0 HA2 GLY A 30 7.896 -4.094 62.670 1.00 31.33 H new ATOM 0 HA3 GLY A 30 7.169 -5.223 61.544 1.00 31.33 H new ATOM 495 N PHE A 31 4.666 -4.840 62.918 1.00 73.50 N ATOM 496 CA PHE A 31 3.372 -4.199 63.112 1.00 73.42 C ATOM 497 C PHE A 31 3.330 -3.336 64.368 1.00 41.15 C ATOM 498 O PHE A 31 2.719 -2.268 64.369 1.00 74.33 O ATOM 499 CB PHE A 31 2.213 -5.209 63.126 1.00 34.44 C ATOM 500 CG PHE A 31 2.028 -5.798 61.743 1.00 40.40 C ATOM 501 CD1 PHE A 31 1.359 -5.043 60.773 1.00 60.55 C ATOM 502 CD2 PHE A 31 2.539 -7.063 61.416 1.00 40.02 C ATOM 503 CE1 PHE A 31 1.189 -5.548 59.481 1.00 24.35 C ATOM 504 CE2 PHE A 31 2.372 -7.565 60.117 1.00 64.45 C ATOM 505 CZ PHE A 31 1.695 -6.806 59.151 1.00 32.21 C ATOM 0 H PHE A 31 4.661 -5.859 62.970 1.00 73.50 H new ATOM 0 HA PHE A 31 3.241 -3.545 62.250 1.00 73.42 H new ATOM 0 HB2 PHE A 31 2.419 -6.002 63.844 1.00 34.44 H new ATOM 0 HB3 PHE A 31 1.295 -4.718 63.448 1.00 34.44 H new ATOM 0 HD1 PHE A 31 0.973 -4.066 61.024 1.00 60.55 H new ATOM 0 HD2 PHE A 31 3.058 -7.647 62.161 1.00 40.02 H new ATOM 0 HE1 PHE A 31 0.666 -4.965 58.738 1.00 24.35 H new ATOM 0 HE2 PHE A 31 2.765 -8.537 59.860 1.00 64.45 H new ATOM 0 HZ PHE A 31 1.565 -7.195 58.152 1.00 32.21 H new ATOM 515 N ILE A 32 3.945 -3.812 65.452 1.00 5.31 N ATOM 516 CA ILE A 32 3.906 -3.057 66.700 1.00 13.12 C ATOM 517 C ILE A 32 4.495 -1.665 66.530 1.00 53.33 C ATOM 518 O ILE A 32 3.928 -0.678 66.995 1.00 22.52 O ATOM 519 CB ILE A 32 4.715 -3.784 67.783 1.00 3.21 C ATOM 520 CG1 ILE A 32 4.128 -5.181 68.011 1.00 51.24 C ATOM 521 CG2 ILE A 32 4.651 -2.976 69.087 1.00 2.52 C ATOM 522 CD1 ILE A 32 4.996 -5.972 68.997 1.00 12.55 C ATOM 0 H ILE A 32 4.461 -4.691 65.491 1.00 5.31 H new ATOM 0 HA ILE A 32 2.859 -2.973 66.991 1.00 13.12 H new ATOM 0 HB ILE A 32 5.753 -3.880 67.464 1.00 3.21 H new ATOM 0 HG12 ILE A 32 3.112 -5.097 68.398 1.00 51.24 H new ATOM 0 HG13 ILE A 32 4.065 -5.715 67.063 1.00 51.24 H new ATOM 0 HG21 ILE A 32 5.224 -3.487 69.860 1.00 2.52 H new ATOM 0 HG22 ILE A 32 5.070 -1.984 68.921 1.00 2.52 H new ATOM 0 HG23 ILE A 32 3.613 -2.882 69.406 1.00 2.52 H new ATOM 0 HD11 ILE A 32 4.565 -6.962 69.148 1.00 12.55 H new ATOM 0 HD12 ILE A 32 6.004 -6.072 68.595 1.00 12.55 H new ATOM 0 HD13 ILE A 32 5.037 -5.445 69.950 1.00 12.55 H new ATOM 534 N GLN A 33 5.648 -1.596 65.878 1.00 33.25 N ATOM 535 CA GLN A 33 6.310 -0.318 65.678 1.00 44.43 C ATOM 536 C GLN A 33 5.445 0.625 64.846 1.00 41.02 C ATOM 537 O GLN A 33 5.376 1.832 65.104 1.00 62.52 O ATOM 538 CB GLN A 33 7.643 -0.584 64.984 1.00 11.33 C ATOM 539 CG GLN A 33 8.509 -1.419 65.930 1.00 23.13 C ATOM 540 CD GLN A 33 9.842 -1.767 65.281 1.00 61.31 C ATOM 541 OE1 GLN A 33 10.031 -1.542 64.085 1.00 3.21 O ATOM 542 NE2 GLN A 33 10.759 -2.362 65.993 1.00 22.34 N ATOM 0 H GLN A 33 6.137 -2.399 65.484 1.00 33.25 H new ATOM 0 HA GLN A 33 6.476 0.168 66.639 1.00 44.43 H new ATOM 0 HB2 GLN A 33 7.485 -1.114 64.045 1.00 11.33 H new ATOM 0 HB3 GLN A 33 8.140 0.355 64.741 1.00 11.33 H new ATOM 0 HG2 GLN A 33 8.683 -0.867 66.853 1.00 23.13 H new ATOM 0 HG3 GLN A 33 7.982 -2.334 66.200 1.00 23.13 H new ATOM 0 HE21 GLN A 33 10.597 -2.546 66.983 1.00 22.34 H new ATOM 0 HE22 GLN A 33 11.638 -2.644 65.560 1.00 22.34 H new ATOM 551 N SER A 34 4.769 0.054 63.853 1.00 11.43 N ATOM 552 CA SER A 34 3.893 0.834 62.993 1.00 62.44 C ATOM 553 C SER A 34 2.780 1.488 63.793 1.00 44.14 C ATOM 554 O SER A 34 2.356 2.604 63.496 1.00 31.42 O ATOM 555 CB SER A 34 3.290 -0.062 61.913 1.00 73.44 C ATOM 556 OG SER A 34 2.573 0.739 60.983 1.00 55.11 O ATOM 0 H SER A 34 4.812 -0.940 63.627 1.00 11.43 H new ATOM 0 HA SER A 34 4.489 1.619 62.527 1.00 62.44 H new ATOM 0 HB2 SER A 34 4.078 -0.615 61.402 1.00 73.44 H new ATOM 0 HB3 SER A 34 2.625 -0.798 62.365 1.00 73.44 H new ATOM 0 HG SER A 34 2.186 0.166 60.288 1.00 55.11 H new ATOM 562 N LEU A 35 2.289 0.764 64.795 1.00 61.32 N ATOM 563 CA LEU A 35 1.200 1.274 65.610 1.00 34.02 C ATOM 564 C LEU A 35 1.572 2.591 66.270 1.00 42.43 C ATOM 565 O LEU A 35 0.752 3.506 66.353 1.00 22.40 O ATOM 566 CB LEU A 35 0.877 0.230 66.695 1.00 22.42 C ATOM 567 CG LEU A 35 -0.329 0.655 67.552 1.00 55.54 C ATOM 568 CD1 LEU A 35 -1.628 0.514 66.759 1.00 32.21 C ATOM 569 CD2 LEU A 35 -0.398 -0.244 68.791 1.00 41.21 C ATOM 0 H LEU A 35 2.624 -0.163 65.057 1.00 61.32 H new ATOM 0 HA LEU A 35 0.334 1.453 64.972 1.00 34.02 H new ATOM 0 HB2 LEU A 35 0.669 -0.731 66.225 1.00 22.42 H new ATOM 0 HB3 LEU A 35 1.748 0.090 67.336 1.00 22.42 H new ATOM 0 HG LEU A 35 -0.207 1.698 67.844 1.00 55.54 H new ATOM 0 HD11 LEU A 35 -2.469 0.819 67.381 1.00 32.21 H new ATOM 0 HD12 LEU A 35 -1.584 1.147 65.873 1.00 32.21 H new ATOM 0 HD13 LEU A 35 -1.759 -0.525 66.456 1.00 32.21 H new ATOM 0 HD21 LEU A 35 -1.249 0.048 69.406 1.00 41.21 H new ATOM 0 HD22 LEU A 35 -0.514 -1.283 68.481 1.00 41.21 H new ATOM 0 HD23 LEU A 35 0.520 -0.138 69.369 1.00 41.21 H new ATOM 581 N LYS A 36 2.805 2.686 66.743 1.00 14.21 N ATOM 582 CA LYS A 36 3.246 3.906 67.394 1.00 33.34 C ATOM 583 C LYS A 36 3.181 5.108 66.454 1.00 11.12 C ATOM 584 O LYS A 36 2.799 6.204 66.863 1.00 20.33 O ATOM 585 CB LYS A 36 4.680 3.719 67.902 1.00 73.11 C ATOM 586 CG LYS A 36 5.113 4.942 68.718 1.00 31.42 C ATOM 587 CD LYS A 36 6.565 4.762 69.166 1.00 4.15 C ATOM 588 CE LYS A 36 6.953 5.900 70.111 1.00 25.42 C ATOM 589 NZ LYS A 36 6.808 7.205 69.407 1.00 71.12 N ATOM 0 H LYS A 36 3.506 1.947 66.690 1.00 14.21 H new ATOM 0 HA LYS A 36 2.574 4.106 68.229 1.00 33.34 H new ATOM 0 HB2 LYS A 36 4.742 2.821 68.517 1.00 73.11 H new ATOM 0 HB3 LYS A 36 5.357 3.576 67.060 1.00 73.11 H new ATOM 0 HG2 LYS A 36 5.015 5.847 68.118 1.00 31.42 H new ATOM 0 HG3 LYS A 36 4.465 5.063 69.586 1.00 31.42 H new ATOM 0 HD2 LYS A 36 6.685 3.802 69.668 1.00 4.15 H new ATOM 0 HD3 LYS A 36 7.226 4.754 68.299 1.00 4.15 H new ATOM 0 HE2 LYS A 36 6.320 5.881 70.998 1.00 25.42 H new ATOM 0 HE3 LYS A 36 7.981 5.770 70.450 1.00 25.42 H new ATOM 0 HZ1 LYS A 36 7.317 7.943 69.935 1.00 71.12 H new ATOM 0 HZ2 LYS A 36 7.205 7.129 68.449 1.00 71.12 H new ATOM 0 HZ3 LYS A 36 5.801 7.456 69.345 1.00 71.12 H new ATOM 603 N ASP A 37 3.595 4.906 65.202 1.00 24.34 N ATOM 604 CA ASP A 37 3.612 6.009 64.238 1.00 34.10 C ATOM 605 C ASP A 37 2.234 6.629 63.976 1.00 0.00 C ATOM 606 O ASP A 37 2.114 7.849 63.865 1.00 4.30 O ATOM 607 CB ASP A 37 4.188 5.501 62.916 1.00 73.02 C ATOM 608 CG ASP A 37 5.661 5.148 63.093 1.00 31.53 C ATOM 609 OD1 ASP A 37 6.220 5.516 64.113 1.00 40.14 O ATOM 610 OD2 ASP A 37 6.208 4.513 62.206 1.00 72.31 O ATOM 0 H ASP A 37 3.917 4.010 64.837 1.00 24.34 H new ATOM 0 HA ASP A 37 4.228 6.795 64.674 1.00 34.10 H new ATOM 0 HB2 ASP A 37 3.633 4.625 62.580 1.00 73.02 H new ATOM 0 HB3 ASP A 37 4.078 6.263 62.145 1.00 73.02 H new ATOM 615 N ASP A 38 1.199 5.793 63.869 1.00 14.53 N ATOM 616 CA ASP A 38 -0.165 6.285 63.608 1.00 52.01 C ATOM 617 C ASP A 38 -1.201 5.607 64.507 1.00 55.12 C ATOM 618 O ASP A 38 -1.942 4.752 64.020 1.00 54.45 O ATOM 619 CB ASP A 38 -0.518 6.019 62.145 1.00 64.33 C ATOM 620 CG ASP A 38 0.654 6.406 61.249 1.00 75.33 C ATOM 621 OD1 ASP A 38 0.742 7.569 60.892 1.00 43.15 O ATOM 622 OD2 ASP A 38 1.447 5.533 60.936 1.00 43.12 O ATOM 0 H ASP A 38 1.273 4.780 63.957 1.00 14.53 H new ATOM 0 HA ASP A 38 -0.185 7.353 63.824 1.00 52.01 H new ATOM 0 HB2 ASP A 38 -0.761 4.965 62.006 1.00 64.33 H new ATOM 0 HB3 ASP A 38 -1.404 6.589 61.866 1.00 64.33 H new ATOM 627 N PRO A 39 -1.297 5.912 65.774 1.00 2.35 N ATOM 628 CA PRO A 39 -2.307 5.219 66.625 1.00 63.52 C ATOM 629 C PRO A 39 -3.744 5.408 66.108 1.00 2.21 C ATOM 630 O PRO A 39 -4.568 4.500 66.223 1.00 61.23 O ATOM 631 CB PRO A 39 -2.105 5.845 68.024 1.00 53.14 C ATOM 632 CG PRO A 39 -1.350 7.123 67.788 1.00 51.34 C ATOM 633 CD PRO A 39 -0.511 6.902 66.527 1.00 64.23 C ATOM 0 HA PRO A 39 -2.170 4.138 66.627 1.00 63.52 H new ATOM 0 HB2 PRO A 39 -3.062 6.038 68.509 1.00 53.14 H new ATOM 0 HB3 PRO A 39 -1.547 5.174 68.677 1.00 53.14 H new ATOM 0 HG2 PRO A 39 -2.035 7.960 67.657 1.00 51.34 H new ATOM 0 HG3 PRO A 39 -0.714 7.362 68.641 1.00 51.34 H new ATOM 0 HD2 PRO A 39 -0.379 7.826 65.963 1.00 64.23 H new ATOM 0 HD3 PRO A 39 0.485 6.529 66.765 1.00 64.23 H new ATOM 641 N SER A 40 -4.038 6.572 65.522 1.00 4.33 N ATOM 642 CA SER A 40 -5.379 6.821 64.981 1.00 13.21 C ATOM 643 C SER A 40 -5.732 5.823 63.877 1.00 51.10 C ATOM 644 O SER A 40 -6.875 5.386 63.749 1.00 32.13 O ATOM 645 CB SER A 40 -5.452 8.241 64.418 1.00 51.14 C ATOM 646 OG SER A 40 -5.067 9.167 65.425 1.00 23.14 O ATOM 0 H SER A 40 -3.381 7.344 65.411 1.00 4.33 H new ATOM 0 HA SER A 40 -6.095 6.701 65.794 1.00 13.21 H new ATOM 0 HB2 SER A 40 -4.797 8.335 63.552 1.00 51.14 H new ATOM 0 HB3 SER A 40 -6.464 8.457 64.077 1.00 51.14 H new ATOM 0 HG SER A 40 -5.111 10.078 65.066 1.00 23.14 H new ATOM 652 N GLN A 41 -4.721 5.488 63.079 1.00 64.11 N ATOM 653 CA GLN A 41 -4.857 4.557 61.955 1.00 21.21 C ATOM 654 C GLN A 41 -4.642 3.108 62.341 1.00 63.34 C ATOM 655 O GLN A 41 -4.449 2.262 61.470 1.00 64.12 O ATOM 656 CB GLN A 41 -3.931 4.939 60.804 1.00 4.21 C ATOM 657 CG GLN A 41 -4.352 6.304 60.269 1.00 53.11 C ATOM 658 CD GLN A 41 -3.436 6.730 59.133 1.00 73.40 C ATOM 659 OE1 GLN A 41 -2.292 6.285 59.049 1.00 23.22 O ATOM 660 NE2 GLN A 41 -3.909 7.512 58.206 1.00 31.31 N ATOM 0 H GLN A 41 -3.777 5.856 63.193 1.00 64.11 H new ATOM 0 HA GLN A 41 -5.893 4.644 61.626 1.00 21.21 H new ATOM 0 HB2 GLN A 41 -2.896 4.970 61.146 1.00 4.21 H new ATOM 0 HB3 GLN A 41 -3.983 4.191 60.013 1.00 4.21 H new ATOM 0 HG2 GLN A 41 -5.383 6.262 59.918 1.00 53.11 H new ATOM 0 HG3 GLN A 41 -4.317 7.043 61.070 1.00 53.11 H new ATOM 0 HE21 GLN A 41 -4.858 7.877 58.282 1.00 31.31 H new ATOM 0 HE22 GLN A 41 -3.330 7.760 57.403 1.00 31.31 H new ATOM 669 N SER A 42 -4.626 2.810 63.626 1.00 22.41 N ATOM 670 CA SER A 42 -4.369 1.441 64.029 1.00 32.10 C ATOM 671 C SER A 42 -5.391 0.514 63.401 1.00 23.14 C ATOM 672 O SER A 42 -5.077 -0.636 63.094 1.00 21.14 O ATOM 673 CB SER A 42 -4.477 1.325 65.548 1.00 2.01 C ATOM 674 OG SER A 42 -5.832 1.516 65.933 1.00 23.11 O ATOM 0 H SER A 42 -4.782 3.472 64.386 1.00 22.41 H new ATOM 0 HA SER A 42 -3.368 1.162 63.701 1.00 32.10 H new ATOM 0 HB2 SER A 42 -4.127 0.346 65.876 1.00 2.01 H new ATOM 0 HB3 SER A 42 -3.841 2.069 66.028 1.00 2.01 H new ATOM 0 HG SER A 42 -5.909 1.441 66.907 1.00 23.11 H new ATOM 680 N ALA A 43 -6.599 1.006 63.167 1.00 65.21 N ATOM 681 CA ALA A 43 -7.588 0.161 62.528 1.00 63.33 C ATOM 682 C ALA A 43 -7.141 -0.191 61.109 1.00 54.34 C ATOM 683 O ALA A 43 -7.263 -1.338 60.672 1.00 22.33 O ATOM 684 CB ALA A 43 -8.919 0.907 62.456 1.00 1.04 C ATOM 0 H ALA A 43 -6.908 1.950 63.401 1.00 65.21 H new ATOM 0 HA ALA A 43 -7.701 -0.754 63.109 1.00 63.33 H new ATOM 0 HB1 ALA A 43 -9.665 0.274 61.976 1.00 1.04 H new ATOM 0 HB2 ALA A 43 -9.250 1.158 63.464 1.00 1.04 H new ATOM 0 HB3 ALA A 43 -8.792 1.822 61.877 1.00 1.04 H new ATOM 690 N ASN A 44 -6.610 0.807 60.395 1.00 0.42 N ATOM 691 CA ASN A 44 -6.141 0.578 59.034 1.00 64.12 C ATOM 692 C ASN A 44 -5.031 -0.465 58.993 1.00 64.33 C ATOM 693 O ASN A 44 -4.971 -1.294 58.085 1.00 73.11 O ATOM 694 CB ASN A 44 -5.598 1.886 58.454 1.00 33.42 C ATOM 695 CG ASN A 44 -6.685 2.958 58.405 1.00 41.31 C ATOM 696 OD1 ASN A 44 -7.837 2.668 58.082 1.00 74.23 O ATOM 697 ND2 ASN A 44 -6.381 4.187 58.737 1.00 54.12 N ATOM 0 H ASN A 44 -6.497 1.763 60.733 1.00 0.42 H new ATOM 0 HA ASN A 44 -6.986 0.215 58.449 1.00 64.12 H new ATOM 0 HB2 ASN A 44 -4.763 2.238 59.060 1.00 33.42 H new ATOM 0 HB3 ASN A 44 -5.211 1.710 57.450 1.00 33.42 H new ATOM 0 HD21 ASN A 44 -7.100 4.910 58.729 1.00 54.12 H new ATOM 0 HD22 ASN A 44 -5.425 4.422 59.004 1.00 54.12 H new ATOM 704 N LEU A 45 -4.146 -0.409 59.990 1.00 41.32 N ATOM 705 CA LEU A 45 -3.032 -1.347 60.065 1.00 63.54 C ATOM 706 C LEU A 45 -3.520 -2.770 60.240 1.00 61.15 C ATOM 707 O LEU A 45 -2.922 -3.716 59.727 1.00 54.24 O ATOM 708 CB LEU A 45 -2.115 -0.989 61.243 1.00 51.25 C ATOM 709 CG LEU A 45 -1.582 0.449 61.110 1.00 25.51 C ATOM 710 CD1 LEU A 45 -0.585 0.714 62.242 1.00 1.03 C ATOM 711 CD2 LEU A 45 -0.879 0.640 59.753 1.00 11.44 C ATOM 0 H LEU A 45 -4.181 0.271 60.749 1.00 41.32 H new ATOM 0 HA LEU A 45 -2.481 -1.276 59.127 1.00 63.54 H new ATOM 0 HB2 LEU A 45 -2.663 -1.092 62.180 1.00 51.25 H new ATOM 0 HB3 LEU A 45 -1.280 -1.688 61.284 1.00 51.25 H new ATOM 0 HG LEU A 45 -2.417 1.148 61.171 1.00 25.51 H new ATOM 0 HD11 LEU A 45 -0.201 1.730 62.158 1.00 1.03 H new ATOM 0 HD12 LEU A 45 -1.085 0.594 63.203 1.00 1.03 H new ATOM 0 HD13 LEU A 45 0.241 0.007 62.172 1.00 1.03 H new ATOM 0 HD21 LEU A 45 -0.508 1.662 59.676 1.00 11.44 H new ATOM 0 HD22 LEU A 45 -0.044 -0.056 59.675 1.00 11.44 H new ATOM 0 HD23 LEU A 45 -1.587 0.449 58.946 1.00 11.44 H new ATOM 723 N LEU A 46 -4.591 -2.914 61.004 1.00 71.41 N ATOM 724 CA LEU A 46 -5.129 -4.228 61.283 1.00 61.10 C ATOM 725 C LEU A 46 -5.520 -4.949 59.999 1.00 31.50 C ATOM 726 O LEU A 46 -5.294 -6.151 59.862 1.00 54.02 O ATOM 727 CB LEU A 46 -6.343 -4.061 62.203 1.00 60.53 C ATOM 728 CG LEU A 46 -6.901 -5.430 62.629 1.00 44.45 C ATOM 729 CD1 LEU A 46 -5.928 -6.128 63.587 1.00 64.30 C ATOM 730 CD2 LEU A 46 -8.248 -5.217 63.336 1.00 0.20 C ATOM 0 H LEU A 46 -5.098 -2.142 61.437 1.00 71.41 H new ATOM 0 HA LEU A 46 -4.369 -4.838 61.771 1.00 61.10 H new ATOM 0 HB2 LEU A 46 -6.059 -3.489 63.086 1.00 60.53 H new ATOM 0 HB3 LEU A 46 -7.118 -3.492 61.690 1.00 60.53 H new ATOM 0 HG LEU A 46 -7.032 -6.056 61.747 1.00 44.45 H new ATOM 0 HD11 LEU A 46 -6.337 -7.095 63.880 1.00 64.30 H new ATOM 0 HD12 LEU A 46 -4.969 -6.275 63.089 1.00 64.30 H new ATOM 0 HD13 LEU A 46 -5.785 -5.511 64.474 1.00 64.30 H new ATOM 0 HD21 LEU A 46 -8.654 -6.181 63.643 1.00 0.20 H new ATOM 0 HD22 LEU A 46 -8.102 -4.588 64.214 1.00 0.20 H new ATOM 0 HD23 LEU A 46 -8.945 -4.731 62.653 1.00 0.20 H new ATOM 742 N ALA A 47 -6.097 -4.213 59.057 1.00 34.35 N ATOM 743 CA ALA A 47 -6.494 -4.816 57.791 1.00 53.05 C ATOM 744 C ALA A 47 -5.287 -5.295 56.983 1.00 12.35 C ATOM 745 O ALA A 47 -5.348 -6.324 56.310 1.00 23.24 O ATOM 746 CB ALA A 47 -7.289 -3.803 56.965 1.00 33.42 C ATOM 0 H ALA A 47 -6.298 -3.217 59.142 1.00 34.35 H new ATOM 0 HA ALA A 47 -7.111 -5.685 58.018 1.00 53.05 H new ATOM 0 HB1 ALA A 47 -7.584 -4.257 56.019 1.00 33.42 H new ATOM 0 HB2 ALA A 47 -8.180 -3.502 57.517 1.00 33.42 H new ATOM 0 HB3 ALA A 47 -6.670 -2.927 56.770 1.00 33.42 H new ATOM 752 N GLU A 48 -4.202 -4.522 57.032 1.00 4.11 N ATOM 753 CA GLU A 48 -3.000 -4.853 56.277 1.00 71.31 C ATOM 754 C GLU A 48 -2.344 -6.151 56.727 1.00 53.14 C ATOM 755 O GLU A 48 -1.759 -6.866 55.914 1.00 1.34 O ATOM 756 CB GLU A 48 -1.988 -3.713 56.402 1.00 1.10 C ATOM 757 CG GLU A 48 -2.554 -2.453 55.744 1.00 43.35 C ATOM 758 CD GLU A 48 -1.527 -1.327 55.802 1.00 0.13 C ATOM 759 OE1 GLU A 48 -0.523 -1.502 56.473 1.00 22.11 O ATOM 760 OE2 GLU A 48 -1.759 -0.308 55.174 1.00 1.25 O ATOM 0 H GLU A 48 -4.133 -3.667 57.584 1.00 4.11 H new ATOM 0 HA GLU A 48 -3.310 -4.992 55.241 1.00 71.31 H new ATOM 0 HB2 GLU A 48 -1.769 -3.521 57.452 1.00 1.10 H new ATOM 0 HB3 GLU A 48 -1.048 -3.993 55.927 1.00 1.10 H new ATOM 0 HG2 GLU A 48 -2.819 -2.662 54.707 1.00 43.35 H new ATOM 0 HG3 GLU A 48 -3.469 -2.148 56.251 1.00 43.35 H new ATOM 767 N ALA A 49 -2.396 -6.437 58.022 1.00 33.23 N ATOM 768 CA ALA A 49 -1.743 -7.637 58.525 1.00 2.00 C ATOM 769 C ALA A 49 -2.351 -8.910 57.958 1.00 71.01 C ATOM 770 O ALA A 49 -1.632 -9.864 57.660 1.00 35.52 O ATOM 771 CB ALA A 49 -1.830 -7.672 60.051 1.00 23.43 C ATOM 0 H ALA A 49 -2.870 -5.871 58.726 1.00 33.23 H new ATOM 0 HA ALA A 49 -0.702 -7.596 58.204 1.00 2.00 H new ATOM 0 HB1 ALA A 49 -1.340 -8.572 60.423 1.00 23.43 H new ATOM 0 HB2 ALA A 49 -1.336 -6.793 60.464 1.00 23.43 H new ATOM 0 HB3 ALA A 49 -2.877 -7.676 60.356 1.00 23.43 H new ATOM 777 N LYS A 50 -3.669 -8.939 57.815 1.00 4.25 N ATOM 778 CA LYS A 50 -4.312 -10.130 57.289 1.00 23.31 C ATOM 779 C LYS A 50 -3.834 -10.468 55.879 1.00 72.12 C ATOM 780 O LYS A 50 -3.667 -11.639 55.540 1.00 75.31 O ATOM 781 CB LYS A 50 -5.829 -9.932 57.277 1.00 25.20 C ATOM 782 CG LYS A 50 -6.334 -9.785 58.713 1.00 15.54 C ATOM 783 CD LYS A 50 -7.861 -9.703 58.711 1.00 73.13 C ATOM 784 CE LYS A 50 -8.359 -9.435 60.133 1.00 33.33 C ATOM 785 NZ LYS A 50 -9.833 -9.648 60.192 1.00 30.21 N ATOM 0 H LYS A 50 -4.299 -8.171 58.050 1.00 4.25 H new ATOM 0 HA LYS A 50 -4.043 -10.962 57.939 1.00 23.31 H new ATOM 0 HB2 LYS A 50 -6.086 -9.046 56.697 1.00 25.20 H new ATOM 0 HB3 LYS A 50 -6.314 -10.781 56.795 1.00 25.20 H new ATOM 0 HG2 LYS A 50 -6.006 -10.633 59.314 1.00 15.54 H new ATOM 0 HG3 LYS A 50 -5.912 -8.889 59.168 1.00 15.54 H new ATOM 0 HD2 LYS A 50 -8.192 -8.909 58.042 1.00 73.13 H new ATOM 0 HD3 LYS A 50 -8.285 -10.634 58.335 1.00 73.13 H new ATOM 0 HE2 LYS A 50 -7.857 -10.099 60.837 1.00 33.33 H new ATOM 0 HE3 LYS A 50 -8.116 -8.414 60.428 1.00 33.33 H new ATOM 0 HZ1 LYS A 50 -10.172 -9.466 61.158 1.00 30.21 H new ATOM 0 HZ2 LYS A 50 -10.304 -8.998 59.532 1.00 30.21 H new ATOM 0 HZ3 LYS A 50 -10.053 -10.629 59.927 1.00 30.21 H new ATOM 799 N LYS A 51 -3.635 -9.442 55.050 1.00 23.43 N ATOM 800 CA LYS A 51 -3.201 -9.681 53.677 1.00 54.50 C ATOM 801 C LYS A 51 -1.852 -10.386 53.595 1.00 75.32 C ATOM 802 O LYS A 51 -1.657 -11.263 52.752 1.00 61.01 O ATOM 803 CB LYS A 51 -3.124 -8.353 52.922 1.00 24.15 C ATOM 804 CG LYS A 51 -4.523 -7.743 52.814 1.00 5.50 C ATOM 805 CD LYS A 51 -4.465 -6.476 51.959 1.00 53.11 C ATOM 806 CE LYS A 51 -5.838 -5.802 51.950 1.00 31.35 C ATOM 807 NZ LYS A 51 -6.272 -5.537 53.351 1.00 54.42 N ATOM 0 H LYS A 51 -3.764 -8.461 55.299 1.00 23.43 H new ATOM 0 HA LYS A 51 -3.940 -10.340 53.222 1.00 54.50 H new ATOM 0 HB2 LYS A 51 -2.456 -7.666 53.441 1.00 24.15 H new ATOM 0 HB3 LYS A 51 -2.708 -8.512 51.927 1.00 24.15 H new ATOM 0 HG2 LYS A 51 -5.211 -8.462 52.370 1.00 5.50 H new ATOM 0 HG3 LYS A 51 -4.906 -7.507 53.807 1.00 5.50 H new ATOM 0 HD2 LYS A 51 -3.715 -5.791 52.355 1.00 53.11 H new ATOM 0 HD3 LYS A 51 -4.164 -6.725 50.941 1.00 53.11 H new ATOM 0 HE2 LYS A 51 -5.793 -4.868 51.390 1.00 31.35 H new ATOM 0 HE3 LYS A 51 -6.565 -6.440 51.448 1.00 31.35 H new ATOM 0 HZ1 LYS A 51 -6.945 -4.744 53.362 1.00 54.42 H new ATOM 0 HZ2 LYS A 51 -6.731 -6.386 53.739 1.00 54.42 H new ATOM 0 HZ3 LYS A 51 -5.443 -5.296 53.931 1.00 54.42 H new ATOM 821 N LEU A 52 -0.917 -10.006 54.464 1.00 14.24 N ATOM 822 CA LEU A 52 0.400 -10.633 54.446 1.00 55.12 C ATOM 823 C LEU A 52 0.292 -12.121 54.739 1.00 73.34 C ATOM 824 O LEU A 52 1.012 -12.936 54.164 1.00 73.02 O ATOM 825 CB LEU A 52 1.329 -9.957 55.466 1.00 71.21 C ATOM 826 CG LEU A 52 2.758 -10.535 55.367 1.00 72.12 C ATOM 827 CD1 LEU A 52 3.437 -10.071 54.066 1.00 53.43 C ATOM 828 CD2 LEU A 52 3.584 -10.047 56.564 1.00 45.20 C ATOM 0 H LEU A 52 -1.043 -9.284 55.173 1.00 14.24 H new ATOM 0 HA LEU A 52 0.823 -10.508 53.449 1.00 55.12 H new ATOM 0 HB2 LEU A 52 1.353 -8.882 55.288 1.00 71.21 H new ATOM 0 HB3 LEU A 52 0.940 -10.105 56.474 1.00 71.21 H new ATOM 0 HG LEU A 52 2.698 -11.623 55.368 1.00 72.12 H new ATOM 0 HD11 LEU A 52 4.443 -10.487 54.012 1.00 53.43 H new ATOM 0 HD12 LEU A 52 2.856 -10.414 53.210 1.00 53.43 H new ATOM 0 HD13 LEU A 52 3.494 -8.983 54.053 1.00 53.43 H new ATOM 0 HD21 LEU A 52 4.594 -10.452 56.499 1.00 45.20 H new ATOM 0 HD22 LEU A 52 3.629 -8.958 56.555 1.00 45.20 H new ATOM 0 HD23 LEU A 52 3.117 -10.383 57.490 1.00 45.20 H new ATOM 840 N ASN A 53 -0.602 -12.457 55.660 1.00 30.55 N ATOM 841 CA ASN A 53 -0.787 -13.841 56.056 1.00 12.22 C ATOM 842 C ASN A 53 -1.132 -14.725 54.865 1.00 20.35 C ATOM 843 O ASN A 53 -0.667 -15.862 54.769 1.00 22.15 O ATOM 844 CB ASN A 53 -1.920 -13.913 57.085 1.00 4.55 C ATOM 845 CG ASN A 53 -2.035 -15.318 57.661 1.00 21.40 C ATOM 846 OD1 ASN A 53 -2.941 -16.068 57.297 1.00 11.02 O ATOM 847 ND2 ASN A 53 -1.178 -15.716 58.558 1.00 12.51 N ATOM 0 H ASN A 53 -1.206 -11.792 56.143 1.00 30.55 H new ATOM 0 HA ASN A 53 0.148 -14.204 56.483 1.00 12.22 H new ATOM 0 HB2 ASN A 53 -1.735 -13.199 57.888 1.00 4.55 H new ATOM 0 HB3 ASN A 53 -2.862 -13.628 56.617 1.00 4.55 H new ATOM 0 HD21 ASN A 53 -1.257 -16.650 58.960 1.00 12.51 H new ATOM 0 HD22 ASN A 53 -0.428 -15.093 58.858 1.00 12.51 H new ATOM 854 N ASP A 54 -1.964 -14.207 53.968 1.00 50.01 N ATOM 855 CA ASP A 54 -2.372 -14.980 52.805 1.00 62.34 C ATOM 856 C ASP A 54 -1.195 -15.410 51.929 1.00 11.11 C ATOM 857 O ASP A 54 -1.188 -16.524 51.407 1.00 73.25 O ATOM 858 CB ASP A 54 -3.351 -14.157 51.964 1.00 11.40 C ATOM 859 CG ASP A 54 -3.956 -15.027 50.868 1.00 5.23 C ATOM 860 OD1 ASP A 54 -3.680 -16.216 50.864 1.00 12.01 O ATOM 861 OD2 ASP A 54 -4.685 -14.493 50.049 1.00 44.54 O ATOM 0 H ASP A 54 -2.363 -13.270 54.023 1.00 50.01 H new ATOM 0 HA ASP A 54 -2.846 -15.888 53.177 1.00 62.34 H new ATOM 0 HB2 ASP A 54 -4.141 -13.756 52.599 1.00 11.40 H new ATOM 0 HB3 ASP A 54 -2.835 -13.305 51.521 1.00 11.40 H new