USER MOD reduce.3.24.130724 H: found=0, std=0, add=512, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 511 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 31 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 37 GLN : amide:sc= -0.301 K(o=-0.3,f=-8.5!) USER MOD Single : A 16 SER OG : rot -39:sc= 0.234 USER MOD Single : A 17 HIS : no HD1:sc= -0.224 X(o=-0.22,f=-0.062) USER MOD Single : A 22 ASN : amide:sc= -1.25 X(o=-1.2,f=-0.97) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 170:sc= -0.476 (180deg=-0.521) USER MOD Single : A 30 ASN : amide:sc=-0.00132 X(o=-0.0013,f=-0.0013) USER MOD Single : A 33 ASN : amide:sc= 0.256 K(o=0.26,f=-5.3!) USER MOD Single : A 34 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.297 X(o=-0.3,f=0) USER MOD Single : A 45 ASN : amide:sc= -3.28! C(o=-3.3!,f=-4.3!) USER MOD Single : A 46 ASN : amide:sc= -0.0647 X(o=-0.065,f=-0.28) USER MOD Single : A 48 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -173:sc=-0.00244 (180deg=-0.0896) USER MOD Single : A 59 GLN : amide:sc= -0.845 X(o=-0.85,f=-0.47) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= -0.102 K(o=-0.1,f=-0.68) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 149 N PRO A 10 -4.531 -9.971 -6.454 1.00 63.14 N ATOM 150 CA PRO A 10 -3.087 -9.820 -6.185 1.00 10.03 C ATOM 151 C PRO A 10 -2.713 -9.948 -4.696 1.00 22.34 C ATOM 152 O PRO A 10 -1.740 -10.628 -4.350 1.00 75.23 O ATOM 153 CB PRO A 10 -2.787 -8.403 -6.697 1.00 70.14 C ATOM 154 CG PRO A 10 -3.840 -8.155 -7.715 1.00 63.22 C ATOM 155 CD PRO A 10 -5.070 -8.804 -7.181 1.00 21.35 C ATOM 0 HA PRO A 10 -2.509 -10.608 -6.668 1.00 10.03 H new ATOM 0 HB2 PRO A 10 -2.831 -7.670 -5.891 1.00 70.14 H new ATOM 0 HB3 PRO A 10 -1.789 -8.339 -7.132 1.00 70.14 H new ATOM 0 HG2 PRO A 10 -3.995 -7.087 -7.868 1.00 63.22 H new ATOM 0 HG3 PRO A 10 -3.560 -8.578 -8.680 1.00 63.22 H new ATOM 0 HD2 PRO A 10 -5.626 -8.137 -6.522 1.00 21.35 H new ATOM 0 HD3 PRO A 10 -5.750 -9.103 -7.979 1.00 21.35 H new ATOM 163 N CYS A 11 -3.467 -9.301 -3.833 1.00 13.32 N ATOM 164 CA CYS A 11 -3.201 -9.338 -2.409 1.00 24.33 C ATOM 165 C CYS A 11 -4.428 -9.652 -1.599 1.00 61.24 C ATOM 166 O CYS A 11 -5.450 -8.972 -1.691 1.00 72.24 O ATOM 167 CB CYS A 11 -2.581 -8.038 -1.919 1.00 0.42 C ATOM 168 SG CYS A 11 -0.874 -7.761 -2.465 1.00 23.13 S ATOM 0 H CYS A 11 -4.276 -8.738 -4.095 1.00 13.32 H new ATOM 0 HA CYS A 11 -2.486 -10.148 -2.262 1.00 24.33 H new ATOM 0 HB2 CYS A 11 -3.197 -7.206 -2.260 1.00 0.42 H new ATOM 0 HB3 CYS A 11 -2.606 -8.027 -0.829 1.00 0.42 H new ATOM 173 N ARG A 12 -4.337 -10.701 -0.835 1.00 54.41 N ATOM 174 CA ARG A 12 -5.372 -11.102 0.094 1.00 14.31 C ATOM 175 C ARG A 12 -4.886 -10.910 1.521 1.00 21.31 C ATOM 176 O ARG A 12 -5.655 -10.556 2.411 1.00 53.01 O ATOM 177 CB ARG A 12 -5.790 -12.555 -0.150 1.00 15.34 C ATOM 178 CG ARG A 12 -6.445 -12.835 -1.513 1.00 73.12 C ATOM 179 CD ARG A 12 -7.790 -12.108 -1.689 1.00 22.55 C ATOM 180 NE ARG A 12 -7.654 -10.640 -1.705 1.00 20.51 N ATOM 181 CZ ARG A 12 -8.654 -9.763 -1.631 1.00 3.41 C ATOM 182 NH1 ARG A 12 -9.906 -10.186 -1.527 1.00 61.25 N ATOM 183 NH2 ARG A 12 -8.382 -8.461 -1.655 1.00 55.42 N ATOM 0 H ARG A 12 -3.526 -11.320 -0.835 1.00 54.41 H new ATOM 0 HA ARG A 12 -6.249 -10.474 -0.065 1.00 14.31 H new ATOM 0 HB2 ARG A 12 -4.909 -13.190 -0.053 1.00 15.34 H new ATOM 0 HB3 ARG A 12 -6.485 -12.852 0.635 1.00 15.34 H new ATOM 0 HG2 ARG A 12 -5.765 -12.528 -2.308 1.00 73.12 H new ATOM 0 HG3 ARG A 12 -6.600 -13.908 -1.623 1.00 73.12 H new ATOM 0 HD2 ARG A 12 -8.254 -12.434 -2.620 1.00 22.55 H new ATOM 0 HD3 ARG A 12 -8.461 -12.396 -0.880 1.00 22.55 H new ATOM 0 HE ARG A 12 -6.710 -10.262 -1.779 1.00 20.51 H new ATOM 0 HH11 ARG A 12 -10.106 -11.186 -1.503 1.00 61.25 H new ATOM 0 HH12 ARG A 12 -10.669 -9.512 -1.471 1.00 61.25 H new ATOM 0 HH21 ARG A 12 -7.416 -8.143 -1.729 1.00 55.42 H new ATOM 0 HH22 ARG A 12 -9.140 -7.781 -1.599 1.00 55.42 H new ATOM 197 N PHE A 13 -3.600 -11.131 1.727 1.00 33.15 N ATOM 198 CA PHE A 13 -2.992 -10.914 3.022 1.00 15.43 C ATOM 199 C PHE A 13 -2.277 -9.573 3.010 1.00 72.35 C ATOM 200 O PHE A 13 -1.664 -9.213 2.014 1.00 31.41 O ATOM 201 CB PHE A 13 -2.013 -12.065 3.393 1.00 2.43 C ATOM 202 CG PHE A 13 -0.844 -12.259 2.444 1.00 71.30 C ATOM 203 CD1 PHE A 13 -0.950 -13.105 1.355 1.00 13.55 C ATOM 204 CD2 PHE A 13 0.360 -11.596 2.656 1.00 32.30 C ATOM 205 CE1 PHE A 13 0.116 -13.288 0.492 1.00 35.24 C ATOM 206 CE2 PHE A 13 1.427 -11.776 1.795 1.00 23.13 C ATOM 207 CZ PHE A 13 1.304 -12.622 0.712 1.00 43.32 C ATOM 0 H PHE A 13 -2.956 -11.462 1.009 1.00 33.15 H new ATOM 0 HA PHE A 13 -3.771 -10.906 3.784 1.00 15.43 H new ATOM 0 HB2 PHE A 13 -1.620 -11.877 4.392 1.00 2.43 H new ATOM 0 HB3 PHE A 13 -2.577 -12.997 3.443 1.00 2.43 H new ATOM 0 HD1 PHE A 13 -1.877 -13.630 1.176 1.00 13.55 H new ATOM 0 HD2 PHE A 13 0.463 -10.933 3.502 1.00 32.30 H new ATOM 0 HE1 PHE A 13 0.018 -13.952 -0.354 1.00 35.24 H new ATOM 0 HE2 PHE A 13 2.356 -11.255 1.970 1.00 23.13 H new ATOM 0 HZ PHE A 13 2.136 -12.763 0.038 1.00 43.32 H new ATOM 217 N PHE A 14 -2.386 -8.829 4.078 1.00 14.15 N ATOM 218 CA PHE A 14 -1.750 -7.523 4.173 1.00 13.21 C ATOM 219 C PHE A 14 -1.078 -7.403 5.516 1.00 71.11 C ATOM 220 O PHE A 14 -1.624 -7.868 6.526 1.00 32.41 O ATOM 221 CB PHE A 14 -2.789 -6.405 4.055 1.00 62.22 C ATOM 222 CG PHE A 14 -3.643 -6.414 2.817 1.00 44.20 C ATOM 223 CD1 PHE A 14 -3.252 -5.739 1.684 1.00 70.23 C ATOM 224 CD2 PHE A 14 -4.851 -7.091 2.805 1.00 22.45 C ATOM 225 CE1 PHE A 14 -4.042 -5.736 0.561 1.00 43.01 C ATOM 226 CE2 PHE A 14 -5.646 -7.093 1.684 1.00 61.23 C ATOM 227 CZ PHE A 14 -5.243 -6.414 0.558 1.00 53.43 C ATOM 0 H PHE A 14 -2.913 -9.101 4.908 1.00 14.15 H new ATOM 0 HA PHE A 14 -1.026 -7.429 3.363 1.00 13.21 H new ATOM 0 HB2 PHE A 14 -3.446 -6.456 4.923 1.00 62.22 H new ATOM 0 HB3 PHE A 14 -2.269 -5.448 4.104 1.00 62.22 H new ATOM 0 HD1 PHE A 14 -2.313 -5.205 1.678 1.00 70.23 H new ATOM 0 HD2 PHE A 14 -5.172 -7.624 3.688 1.00 22.45 H new ATOM 0 HE1 PHE A 14 -3.722 -5.202 -0.322 1.00 43.01 H new ATOM 0 HE2 PHE A 14 -6.585 -7.627 1.687 1.00 61.23 H new ATOM 0 HZ PHE A 14 -5.865 -6.412 -0.325 1.00 53.43 H new ATOM 237 N GLU A 15 0.066 -6.793 5.550 1.00 21.41 N ATOM 238 CA GLU A 15 0.774 -6.586 6.778 1.00 52.45 C ATOM 239 C GLU A 15 0.203 -5.370 7.479 1.00 45.01 C ATOM 240 O GLU A 15 -0.087 -4.352 6.842 1.00 42.42 O ATOM 241 CB GLU A 15 2.261 -6.404 6.516 1.00 50.01 C ATOM 242 CG GLU A 15 2.941 -7.607 5.918 1.00 11.33 C ATOM 243 CD GLU A 15 2.954 -8.803 6.839 1.00 74.11 C ATOM 244 OE1 GLU A 15 1.952 -9.526 6.903 1.00 53.31 O ATOM 245 OE2 GLU A 15 3.986 -9.039 7.515 1.00 64.11 O ATOM 0 H GLU A 15 0.538 -6.423 4.725 1.00 21.41 H new ATOM 0 HA GLU A 15 0.654 -7.461 7.416 1.00 52.45 H new ATOM 0 HB2 GLU A 15 2.398 -5.555 5.847 1.00 50.01 H new ATOM 0 HB3 GLU A 15 2.754 -6.153 7.455 1.00 50.01 H new ATOM 0 HG2 GLU A 15 2.437 -7.877 4.990 1.00 11.33 H new ATOM 0 HG3 GLU A 15 3.967 -7.345 5.659 1.00 11.33 H new ATOM 252 N SER A 16 0.032 -5.476 8.758 1.00 75.22 N ATOM 253 CA SER A 16 -0.557 -4.417 9.534 1.00 75.35 C ATOM 254 C SER A 16 0.468 -3.879 10.547 1.00 13.04 C ATOM 255 O SER A 16 0.165 -3.019 11.370 1.00 24.13 O ATOM 256 CB SER A 16 -1.816 -4.957 10.242 1.00 34.52 C ATOM 257 OG SER A 16 -2.551 -3.935 10.906 1.00 62.02 O ATOM 0 H SER A 16 0.295 -6.299 9.301 1.00 75.22 H new ATOM 0 HA SER A 16 -0.848 -3.591 8.885 1.00 75.35 H new ATOM 0 HB2 SER A 16 -2.459 -5.445 9.510 1.00 34.52 H new ATOM 0 HB3 SER A 16 -1.523 -5.718 10.966 1.00 34.52 H new ATOM 0 HG SER A 16 -1.929 -3.308 11.330 1.00 62.02 H new ATOM 263 N HIS A 17 1.678 -4.392 10.467 1.00 70.24 N ATOM 264 CA HIS A 17 2.754 -4.005 11.377 1.00 2.35 C ATOM 265 C HIS A 17 3.886 -3.357 10.556 1.00 34.32 C ATOM 266 O HIS A 17 5.012 -3.228 11.008 1.00 44.04 O ATOM 267 CB HIS A 17 3.239 -5.291 12.104 1.00 54.22 C ATOM 268 CG HIS A 17 4.233 -5.109 13.226 1.00 11.30 C ATOM 269 ND1 HIS A 17 3.857 -4.937 14.537 1.00 71.41 N ATOM 270 CD2 HIS A 17 5.584 -5.121 13.231 1.00 20.13 C ATOM 271 CE1 HIS A 17 4.929 -4.852 15.292 1.00 24.43 C ATOM 272 NE2 HIS A 17 5.987 -4.962 14.527 1.00 12.10 N ATOM 0 H HIS A 17 1.951 -5.088 9.773 1.00 70.24 H new ATOM 0 HA HIS A 17 2.419 -3.280 12.119 1.00 2.35 H new ATOM 0 HB2 HIS A 17 2.365 -5.804 12.505 1.00 54.22 H new ATOM 0 HB3 HIS A 17 3.684 -5.953 11.361 1.00 54.22 H new ATOM 0 HD2 HIS A 17 6.226 -5.235 12.370 1.00 20.13 H new ATOM 0 HE1 HIS A 17 4.937 -4.715 16.363 1.00 24.43 H new ATOM 0 HE2 HIS A 17 6.955 -4.934 14.847 1.00 12.10 H new ATOM 281 N VAL A 18 3.543 -2.908 9.359 1.00 35.00 N ATOM 282 CA VAL A 18 4.531 -2.371 8.421 1.00 13.12 C ATOM 283 C VAL A 18 5.174 -1.076 8.935 1.00 23.41 C ATOM 284 O VAL A 18 4.496 -0.227 9.522 1.00 15.10 O ATOM 285 CB VAL A 18 3.921 -2.087 7.021 1.00 31.10 C ATOM 286 CG1 VAL A 18 5.005 -1.705 6.024 1.00 73.52 C ATOM 287 CG2 VAL A 18 3.148 -3.268 6.513 1.00 60.53 C ATOM 0 H VAL A 18 2.585 -2.903 9.008 1.00 35.00 H new ATOM 0 HA VAL A 18 5.292 -3.146 8.334 1.00 13.12 H new ATOM 0 HB VAL A 18 3.233 -1.248 7.129 1.00 31.10 H new ATOM 0 HG11 VAL A 18 4.553 -1.511 5.051 1.00 73.52 H new ATOM 0 HG12 VAL A 18 5.519 -0.808 6.371 1.00 73.52 H new ATOM 0 HG13 VAL A 18 5.721 -2.522 5.935 1.00 73.52 H new ATOM 0 HG21 VAL A 18 2.734 -3.037 5.531 1.00 60.53 H new ATOM 0 HG22 VAL A 18 3.811 -4.130 6.434 1.00 60.53 H new ATOM 0 HG23 VAL A 18 2.337 -3.497 7.204 1.00 60.53 H new ATOM 297 N ALA A 19 6.466 -0.957 8.734 1.00 13.21 N ATOM 298 CA ALA A 19 7.203 0.247 9.033 1.00 54.31 C ATOM 299 C ALA A 19 7.637 0.867 7.707 1.00 41.23 C ATOM 300 O ALA A 19 8.206 0.174 6.864 1.00 72.44 O ATOM 301 CB ALA A 19 8.419 -0.084 9.883 1.00 52.41 C ATOM 0 H ALA A 19 7.043 -1.707 8.352 1.00 13.21 H new ATOM 0 HA ALA A 19 6.582 0.947 9.592 1.00 54.31 H new ATOM 0 HB1 ALA A 19 8.969 0.831 10.103 1.00 52.41 H new ATOM 0 HB2 ALA A 19 8.096 -0.547 10.815 1.00 52.41 H new ATOM 0 HB3 ALA A 19 9.065 -0.774 9.340 1.00 52.41 H new ATOM 307 N ARG A 20 7.381 2.151 7.520 1.00 53.41 N ATOM 308 CA ARG A 20 7.681 2.819 6.247 1.00 54.34 C ATOM 309 C ARG A 20 9.169 2.888 5.979 1.00 13.05 C ATOM 310 O ARG A 20 9.608 2.748 4.840 1.00 12.15 O ATOM 311 CB ARG A 20 7.076 4.216 6.186 1.00 23.41 C ATOM 312 CG ARG A 20 7.346 4.926 4.867 1.00 34.00 C ATOM 313 CD ARG A 20 6.655 6.264 4.792 1.00 64.54 C ATOM 314 NE ARG A 20 6.955 6.953 3.533 1.00 41.43 N ATOM 315 CZ ARG A 20 6.771 8.261 3.303 1.00 22.35 C ATOM 316 NH1 ARG A 20 6.250 9.044 4.247 1.00 41.32 N ATOM 317 NH2 ARG A 20 7.094 8.781 2.121 1.00 1.03 N ATOM 0 H ARG A 20 6.967 2.758 8.227 1.00 53.41 H new ATOM 0 HA ARG A 20 7.223 2.210 5.468 1.00 54.34 H new ATOM 0 HB2 ARG A 20 5.999 4.146 6.341 1.00 23.41 H new ATOM 0 HB3 ARG A 20 7.477 4.815 7.003 1.00 23.41 H new ATOM 0 HG2 ARG A 20 8.420 5.066 4.744 1.00 34.00 H new ATOM 0 HG3 ARG A 20 7.010 4.298 4.042 1.00 34.00 H new ATOM 0 HD2 ARG A 20 5.578 6.124 4.884 1.00 64.54 H new ATOM 0 HD3 ARG A 20 6.969 6.884 5.631 1.00 64.54 H new ATOM 0 HE ARG A 20 7.334 6.392 2.770 1.00 41.43 H new ATOM 0 HH11 ARG A 20 5.989 8.649 5.150 1.00 41.32 H new ATOM 0 HH12 ARG A 20 6.112 10.038 4.066 1.00 41.32 H new ATOM 0 HH21 ARG A 20 7.482 8.184 1.390 1.00 1.03 H new ATOM 0 HH22 ARG A 20 6.954 9.776 1.946 1.00 1.03 H new ATOM 331 N ALA A 21 9.946 3.065 7.032 1.00 1.24 N ATOM 332 CA ALA A 21 11.398 3.150 6.911 1.00 11.43 C ATOM 333 C ALA A 21 11.989 1.802 6.505 1.00 42.41 C ATOM 334 O ALA A 21 13.161 1.703 6.145 1.00 52.10 O ATOM 335 CB ALA A 21 12.012 3.635 8.215 1.00 32.24 C ATOM 0 H ALA A 21 9.598 3.154 7.987 1.00 1.24 H new ATOM 0 HA ALA A 21 11.635 3.871 6.129 1.00 11.43 H new ATOM 0 HB1 ALA A 21 13.095 3.693 8.108 1.00 32.24 H new ATOM 0 HB2 ALA A 21 11.618 4.622 8.458 1.00 32.24 H new ATOM 0 HB3 ALA A 21 11.763 2.938 9.016 1.00 32.24 H new ATOM 341 N ASN A 22 11.161 0.773 6.555 1.00 54.50 N ATOM 342 CA ASN A 22 11.571 -0.563 6.200 1.00 71.01 C ATOM 343 C ASN A 22 11.164 -0.867 4.752 1.00 24.50 C ATOM 344 O ASN A 22 11.619 -1.838 4.161 1.00 25.24 O ATOM 345 CB ASN A 22 10.927 -1.576 7.158 1.00 74.30 C ATOM 346 CG ASN A 22 11.414 -2.999 6.960 1.00 72.44 C ATOM 347 OD1 ASN A 22 12.562 -3.233 6.556 1.00 30.53 O ATOM 348 ND2 ASN A 22 10.564 -3.954 7.249 1.00 33.11 N ATOM 0 H ASN A 22 10.186 0.847 6.844 1.00 54.50 H new ATOM 0 HA ASN A 22 12.655 -0.640 6.282 1.00 71.01 H new ATOM 0 HB2 ASN A 22 11.130 -1.272 8.185 1.00 74.30 H new ATOM 0 HB3 ASN A 22 9.845 -1.550 7.026 1.00 74.30 H new ATOM 0 HD21 ASN A 22 10.839 -4.931 7.144 1.00 33.11 H new ATOM 0 HD22 ASN A 22 9.628 -3.721 7.579 1.00 33.11 H new ATOM 355 N VAL A 23 10.317 -0.022 4.180 1.00 13.21 N ATOM 356 CA VAL A 23 9.857 -0.204 2.816 1.00 20.10 C ATOM 357 C VAL A 23 10.822 0.446 1.816 1.00 43.51 C ATOM 358 O VAL A 23 11.116 1.648 1.898 1.00 3.11 O ATOM 359 CB VAL A 23 8.425 0.370 2.615 1.00 44.03 C ATOM 360 CG1 VAL A 23 7.986 0.242 1.170 1.00 74.23 C ATOM 361 CG2 VAL A 23 7.438 -0.332 3.532 1.00 35.11 C ATOM 0 H VAL A 23 9.934 0.801 4.646 1.00 13.21 H new ATOM 0 HA VAL A 23 9.827 -1.278 2.630 1.00 20.10 H new ATOM 0 HB VAL A 23 8.447 1.429 2.870 1.00 44.03 H new ATOM 0 HG11 VAL A 23 6.982 0.651 1.057 1.00 74.23 H new ATOM 0 HG12 VAL A 23 8.676 0.792 0.530 1.00 74.23 H new ATOM 0 HG13 VAL A 23 7.984 -0.809 0.882 1.00 74.23 H new ATOM 0 HG21 VAL A 23 6.441 0.082 3.379 1.00 35.11 H new ATOM 0 HG22 VAL A 23 7.427 -1.398 3.307 1.00 35.11 H new ATOM 0 HG23 VAL A 23 7.737 -0.184 4.570 1.00 35.11 H new ATOM 371 N LYS A 24 11.308 -0.348 0.876 1.00 11.42 N ATOM 372 CA LYS A 24 12.224 0.135 -0.146 1.00 72.31 C ATOM 373 C LYS A 24 11.467 0.779 -1.280 1.00 3.20 C ATOM 374 O LYS A 24 11.945 1.721 -1.914 1.00 41.31 O ATOM 375 CB LYS A 24 13.068 -1.005 -0.749 1.00 2.14 C ATOM 376 CG LYS A 24 12.251 -2.077 -1.478 1.00 2.53 C ATOM 377 CD LYS A 24 13.047 -2.789 -2.557 1.00 65.41 C ATOM 378 CE LYS A 24 13.480 -1.797 -3.625 1.00 1.03 C ATOM 379 NZ LYS A 24 14.230 -2.426 -4.728 1.00 70.52 N ATOM 0 H LYS A 24 11.081 -1.339 0.799 1.00 11.42 H new ATOM 0 HA LYS A 24 12.877 0.855 0.347 1.00 72.31 H new ATOM 0 HB2 LYS A 24 13.789 -0.578 -1.446 1.00 2.14 H new ATOM 0 HB3 LYS A 24 13.639 -1.480 0.049 1.00 2.14 H new ATOM 0 HG2 LYS A 24 11.892 -2.809 -0.754 1.00 2.53 H new ATOM 0 HG3 LYS A 24 11.372 -1.615 -1.927 1.00 2.53 H new ATOM 0 HD2 LYS A 24 13.922 -3.268 -2.118 1.00 65.41 H new ATOM 0 HD3 LYS A 24 12.443 -3.578 -3.005 1.00 65.41 H new ATOM 0 HE2 LYS A 24 12.598 -1.300 -4.030 1.00 1.03 H new ATOM 0 HE3 LYS A 24 14.098 -1.025 -3.167 1.00 1.03 H new ATOM 0 HZ1 LYS A 24 14.498 -1.701 -5.424 1.00 70.52 H new ATOM 0 HZ2 LYS A 24 15.088 -2.878 -4.351 1.00 70.52 H new ATOM 0 HZ3 LYS A 24 13.634 -3.144 -5.188 1.00 70.52 H new ATOM 393 N HIS A 25 10.293 0.266 -1.530 1.00 53.30 N ATOM 394 CA HIS A 25 9.526 0.645 -2.675 1.00 54.43 C ATOM 395 C HIS A 25 8.054 0.364 -2.443 1.00 22.04 C ATOM 396 O HIS A 25 7.646 -0.793 -2.306 1.00 21.02 O ATOM 397 CB HIS A 25 10.083 -0.129 -3.879 1.00 20.14 C ATOM 398 CG HIS A 25 9.364 0.035 -5.168 1.00 34.14 C ATOM 399 ND1 HIS A 25 8.879 1.231 -5.645 1.00 72.04 N ATOM 400 CD2 HIS A 25 9.040 -0.884 -6.071 1.00 71.52 C ATOM 401 CE1 HIS A 25 8.277 1.027 -6.791 1.00 13.34 C ATOM 402 NE2 HIS A 25 8.361 -0.252 -7.075 1.00 55.31 N ATOM 0 H HIS A 25 9.843 -0.432 -0.938 1.00 53.30 H new ATOM 0 HA HIS A 25 9.606 1.715 -2.866 1.00 54.43 H new ATOM 0 HB2 HIS A 25 11.120 0.172 -4.027 1.00 20.14 H new ATOM 0 HB3 HIS A 25 10.092 -1.189 -3.627 1.00 20.14 H new ATOM 0 HD2 HIS A 25 9.271 -1.938 -6.021 1.00 71.52 H new ATOM 0 HE1 HIS A 25 7.795 1.780 -7.397 1.00 13.34 H new ATOM 0 HE2 HIS A 25 7.982 -0.701 -7.909 1.00 55.31 H new ATOM 411 N LEU A 26 7.285 1.419 -2.389 1.00 41.21 N ATOM 412 CA LEU A 26 5.861 1.352 -2.144 1.00 0.20 C ATOM 413 C LEU A 26 5.133 1.494 -3.486 1.00 34.21 C ATOM 414 O LEU A 26 5.454 2.390 -4.268 1.00 51.05 O ATOM 415 CB LEU A 26 5.489 2.515 -1.204 1.00 0.15 C ATOM 416 CG LEU A 26 4.059 2.573 -0.675 1.00 10.00 C ATOM 417 CD1 LEU A 26 3.761 1.368 0.185 1.00 14.52 C ATOM 418 CD2 LEU A 26 3.856 3.840 0.127 1.00 4.33 C ATOM 0 H LEU A 26 7.634 2.369 -2.516 1.00 41.21 H new ATOM 0 HA LEU A 26 5.577 0.406 -1.684 1.00 0.20 H new ATOM 0 HB2 LEU A 26 6.162 2.481 -0.347 1.00 0.15 H new ATOM 0 HB3 LEU A 26 5.689 3.448 -1.730 1.00 0.15 H new ATOM 0 HG LEU A 26 3.376 2.571 -1.524 1.00 10.00 H new ATOM 0 HD11 LEU A 26 2.737 1.428 0.553 1.00 14.52 H new ATOM 0 HD12 LEU A 26 3.882 0.460 -0.406 1.00 14.52 H new ATOM 0 HD13 LEU A 26 4.449 1.345 1.030 1.00 14.52 H new ATOM 0 HD21 LEU A 26 2.833 3.874 0.501 1.00 4.33 H new ATOM 0 HD22 LEU A 26 4.550 3.854 0.967 1.00 4.33 H new ATOM 0 HD23 LEU A 26 4.039 4.706 -0.509 1.00 4.33 H new ATOM 430 N LYS A 27 4.198 0.608 -3.770 1.00 31.44 N ATOM 431 CA LYS A 27 3.473 0.653 -5.031 1.00 23.15 C ATOM 432 C LYS A 27 2.053 0.128 -4.788 1.00 31.21 C ATOM 433 O LYS A 27 1.868 -1.029 -4.472 1.00 13.11 O ATOM 434 CB LYS A 27 4.211 -0.246 -6.052 1.00 61.30 C ATOM 435 CG LYS A 27 4.006 0.107 -7.538 1.00 22.21 C ATOM 436 CD LYS A 27 2.589 -0.126 -8.046 1.00 12.22 C ATOM 437 CE LYS A 27 2.223 -1.596 -7.987 1.00 2.13 C ATOM 438 NZ LYS A 27 0.881 -1.852 -8.536 1.00 14.13 N ATOM 0 H LYS A 27 3.921 -0.151 -3.148 1.00 31.44 H new ATOM 0 HA LYS A 27 3.421 1.670 -5.420 1.00 23.15 H new ATOM 0 HB2 LYS A 27 5.278 -0.208 -5.834 1.00 61.30 H new ATOM 0 HB3 LYS A 27 3.891 -1.276 -5.897 1.00 61.30 H new ATOM 0 HG2 LYS A 27 4.267 1.154 -7.690 1.00 22.21 H new ATOM 0 HG3 LYS A 27 4.697 -0.484 -8.139 1.00 22.21 H new ATOM 0 HD2 LYS A 27 1.885 0.452 -7.447 1.00 12.22 H new ATOM 0 HD3 LYS A 27 2.504 0.232 -9.072 1.00 12.22 H new ATOM 0 HE2 LYS A 27 2.959 -2.176 -8.544 1.00 2.13 H new ATOM 0 HE3 LYS A 27 2.263 -1.939 -6.953 1.00 2.13 H new ATOM 0 HZ1 LYS A 27 0.736 -2.877 -8.634 1.00 14.13 H new ATOM 0 HZ2 LYS A 27 0.163 -1.461 -7.894 1.00 14.13 H new ATOM 0 HZ3 LYS A 27 0.795 -1.399 -9.468 1.00 14.13 H new ATOM 452 N ILE A 28 1.070 0.963 -4.933 1.00 30.24 N ATOM 453 CA ILE A 28 -0.296 0.549 -4.650 1.00 75.34 C ATOM 454 C ILE A 28 -1.026 0.081 -5.930 1.00 10.11 C ATOM 455 O ILE A 28 -0.898 0.689 -6.995 1.00 33.32 O ATOM 456 CB ILE A 28 -1.117 1.654 -3.919 1.00 32.14 C ATOM 457 CG1 ILE A 28 -0.354 2.141 -2.682 1.00 32.41 C ATOM 458 CG2 ILE A 28 -2.460 1.094 -3.488 1.00 71.25 C ATOM 459 CD1 ILE A 28 -1.090 3.172 -1.844 1.00 15.24 C ATOM 0 H ILE A 28 1.172 1.930 -5.242 1.00 30.24 H new ATOM 0 HA ILE A 28 -0.222 -0.300 -3.970 1.00 75.34 H new ATOM 0 HB ILE A 28 -1.270 2.489 -4.602 1.00 32.14 H new ATOM 0 HG12 ILE A 28 -0.122 1.281 -2.054 1.00 32.41 H new ATOM 0 HG13 ILE A 28 0.597 2.566 -3.003 1.00 32.41 H new ATOM 0 HG21 ILE A 28 -3.031 1.870 -2.977 1.00 71.25 H new ATOM 0 HG22 ILE A 28 -3.012 0.756 -4.365 1.00 71.25 H new ATOM 0 HG23 ILE A 28 -2.304 0.254 -2.811 1.00 71.25 H new ATOM 0 HD11 ILE A 28 -0.473 3.456 -0.992 1.00 15.24 H new ATOM 0 HD12 ILE A 28 -1.298 4.053 -2.451 1.00 15.24 H new ATOM 0 HD13 ILE A 28 -2.028 2.748 -1.487 1.00 15.24 H new ATOM 471 N LEU A 29 -1.739 -1.019 -5.816 1.00 4.25 N ATOM 472 CA LEU A 29 -2.495 -1.629 -6.900 1.00 72.42 C ATOM 473 C LEU A 29 -4.012 -1.585 -6.588 1.00 43.13 C ATOM 474 O LEU A 29 -4.465 -2.146 -5.597 1.00 1.25 O ATOM 475 CB LEU A 29 -2.001 -3.081 -7.076 1.00 62.22 C ATOM 476 CG LEU A 29 -2.670 -3.954 -8.142 1.00 23.31 C ATOM 477 CD1 LEU A 29 -2.610 -3.291 -9.503 1.00 44.01 C ATOM 478 CD2 LEU A 29 -1.964 -5.287 -8.211 1.00 75.54 C ATOM 0 H LEU A 29 -1.814 -1.534 -4.939 1.00 4.25 H new ATOM 0 HA LEU A 29 -2.339 -1.079 -7.828 1.00 72.42 H new ATOM 0 HB2 LEU A 29 -0.935 -3.044 -7.298 1.00 62.22 H new ATOM 0 HB3 LEU A 29 -2.109 -3.587 -6.117 1.00 62.22 H new ATOM 0 HG LEU A 29 -3.716 -4.092 -7.867 1.00 23.31 H new ATOM 0 HD11 LEU A 29 -3.092 -3.932 -10.241 1.00 44.01 H new ATOM 0 HD12 LEU A 29 -3.126 -2.332 -9.463 1.00 44.01 H new ATOM 0 HD13 LEU A 29 -1.569 -3.132 -9.785 1.00 44.01 H new ATOM 0 HD21 LEU A 29 -2.438 -5.911 -8.969 1.00 75.54 H new ATOM 0 HD22 LEU A 29 -0.917 -5.131 -8.472 1.00 75.54 H new ATOM 0 HD23 LEU A 29 -2.027 -5.783 -7.242 1.00 75.54 H new ATOM 490 N ASN A 30 -4.777 -0.912 -7.410 1.00 61.32 N ATOM 491 CA ASN A 30 -6.218 -0.834 -7.192 1.00 14.22 C ATOM 492 C ASN A 30 -6.955 -1.774 -8.138 1.00 42.12 C ATOM 493 O ASN A 30 -6.795 -1.702 -9.352 1.00 41.11 O ATOM 494 CB ASN A 30 -6.757 0.623 -7.302 1.00 51.20 C ATOM 495 CG ASN A 30 -6.530 1.293 -8.662 1.00 13.20 C ATOM 496 OD1 ASN A 30 -7.356 1.200 -9.565 1.00 41.51 O ATOM 497 ND2 ASN A 30 -5.424 1.989 -8.801 1.00 1.00 N ATOM 0 H ASN A 30 -4.440 -0.411 -8.232 1.00 61.32 H new ATOM 0 HA ASN A 30 -6.410 -1.157 -6.169 1.00 14.22 H new ATOM 0 HB2 ASN A 30 -7.826 0.617 -7.090 1.00 51.20 H new ATOM 0 HB3 ASN A 30 -6.283 1.230 -6.531 1.00 51.20 H new ATOM 0 HD21 ASN A 30 -5.232 2.472 -9.679 1.00 1.00 H new ATOM 0 HD22 ASN A 30 -4.757 2.047 -8.031 1.00 1.00 H new ATOM 504 N THR A 31 -7.714 -2.689 -7.580 1.00 43.35 N ATOM 505 CA THR A 31 -8.458 -3.637 -8.369 1.00 42.41 C ATOM 506 C THR A 31 -9.964 -3.564 -8.012 1.00 74.25 C ATOM 507 O THR A 31 -10.308 -3.550 -6.837 1.00 13.01 O ATOM 508 CB THR A 31 -7.922 -5.059 -8.104 1.00 63.11 C ATOM 509 OG1 THR A 31 -6.507 -5.098 -8.353 1.00 62.14 O ATOM 510 CG2 THR A 31 -8.614 -6.097 -8.979 1.00 53.31 C ATOM 0 H THR A 31 -7.831 -2.795 -6.572 1.00 43.35 H new ATOM 0 HA THR A 31 -8.338 -3.396 -9.425 1.00 42.41 H new ATOM 0 HB THR A 31 -8.129 -5.301 -7.062 1.00 63.11 H new ATOM 0 HG1 THR A 31 -6.170 -6.002 -8.182 1.00 62.14 H new ATOM 0 HG21 THR A 31 -8.208 -7.085 -8.762 1.00 53.31 H new ATOM 0 HG22 THR A 31 -9.684 -6.091 -8.773 1.00 53.31 H new ATOM 0 HG23 THR A 31 -8.445 -5.858 -10.029 1.00 53.31 H new ATOM 518 N PRO A 32 -10.855 -3.526 -9.040 1.00 51.02 N ATOM 519 CA PRO A 32 -12.328 -3.457 -8.920 1.00 12.42 C ATOM 520 C PRO A 32 -12.962 -4.053 -7.666 1.00 52.44 C ATOM 521 O PRO A 32 -13.587 -3.352 -6.862 1.00 72.52 O ATOM 522 CB PRO A 32 -12.714 -4.328 -10.105 1.00 10.24 C ATOM 523 CG PRO A 32 -11.827 -3.828 -11.178 1.00 74.21 C ATOM 524 CD PRO A 32 -10.495 -3.534 -10.488 1.00 1.43 C ATOM 0 HA PRO A 32 -12.663 -2.421 -8.880 1.00 12.42 H new ATOM 0 HB2 PRO A 32 -12.547 -5.386 -9.902 1.00 10.24 H new ATOM 0 HB3 PRO A 32 -13.767 -4.216 -10.364 1.00 10.24 H new ATOM 0 HG2 PRO A 32 -11.707 -4.570 -11.968 1.00 74.21 H new ATOM 0 HG3 PRO A 32 -12.237 -2.931 -11.643 1.00 74.21 H new ATOM 0 HD2 PRO A 32 -9.748 -4.296 -10.713 1.00 1.43 H new ATOM 0 HD3 PRO A 32 -10.080 -2.577 -10.805 1.00 1.43 H new ATOM 532 N ASN A 33 -12.772 -5.321 -7.506 1.00 22.22 N ATOM 533 CA ASN A 33 -13.480 -6.112 -6.537 1.00 53.51 C ATOM 534 C ASN A 33 -12.528 -6.844 -5.623 1.00 33.33 C ATOM 535 O ASN A 33 -12.928 -7.656 -4.788 1.00 34.24 O ATOM 536 CB ASN A 33 -14.372 -7.073 -7.306 1.00 11.03 C ATOM 537 CG ASN A 33 -13.588 -8.007 -8.230 1.00 62.23 C ATOM 538 OD1 ASN A 33 -12.456 -7.720 -8.649 1.00 13.11 O ATOM 539 ND2 ASN A 33 -14.205 -9.049 -8.615 1.00 12.12 N ATOM 0 H ASN A 33 -12.102 -5.857 -8.058 1.00 22.22 H new ATOM 0 HA ASN A 33 -14.083 -5.474 -5.891 1.00 53.51 H new ATOM 0 HB2 ASN A 33 -14.948 -7.670 -6.599 1.00 11.03 H new ATOM 0 HB3 ASN A 33 -15.087 -6.502 -7.898 1.00 11.03 H new ATOM 0 HD21 ASN A 33 -13.770 -9.679 -9.289 1.00 12.12 H new ATOM 0 HD22 ASN A 33 -15.135 -9.255 -8.250 1.00 12.12 H new ATOM 546 N CYS A 34 -11.270 -6.566 -5.795 1.00 35.24 N ATOM 547 CA CYS A 34 -10.260 -7.076 -4.908 1.00 72.12 C ATOM 548 C CYS A 34 -9.793 -5.938 -4.037 1.00 24.35 C ATOM 549 O CYS A 34 -8.932 -6.106 -3.168 1.00 42.22 O ATOM 550 CB CYS A 34 -9.110 -7.691 -5.682 1.00 42.15 C ATOM 551 SG CYS A 34 -9.592 -9.118 -6.704 1.00 42.15 S ATOM 0 H CYS A 34 -10.913 -5.981 -6.551 1.00 35.24 H new ATOM 0 HA CYS A 34 -10.673 -7.871 -4.287 1.00 72.12 H new ATOM 0 HB2 CYS A 34 -8.668 -6.929 -6.324 1.00 42.15 H new ATOM 0 HB3 CYS A 34 -8.337 -8.004 -4.979 1.00 42.15 H new ATOM 0 HG CYS A 34 -8.548 -9.576 -7.329 1.00 42.15 H new ATOM 556 N ALA A 35 -10.397 -4.765 -4.303 1.00 54.45 N ATOM 557 CA ALA A 35 -10.199 -3.541 -3.557 1.00 41.31 C ATOM 558 C ALA A 35 -8.809 -2.947 -3.746 1.00 4.41 C ATOM 559 O ALA A 35 -8.056 -3.331 -4.671 1.00 61.32 O ATOM 560 CB ALA A 35 -10.522 -3.768 -2.104 1.00 50.11 C ATOM 0 H ALA A 35 -11.057 -4.656 -5.073 1.00 54.45 H new ATOM 0 HA ALA A 35 -10.888 -2.796 -3.956 1.00 41.31 H new ATOM 0 HB1 ALA A 35 -10.371 -2.842 -1.549 1.00 50.11 H new ATOM 0 HB2 ALA A 35 -11.561 -4.084 -2.007 1.00 50.11 H new ATOM 0 HB3 ALA A 35 -9.869 -4.543 -1.703 1.00 50.11 H new ATOM 566 N LEU A 36 -8.488 -1.994 -2.898 1.00 64.44 N ATOM 567 CA LEU A 36 -7.282 -1.310 -2.927 1.00 14.35 C ATOM 568 C LEU A 36 -6.235 -2.151 -2.201 1.00 62.33 C ATOM 569 O LEU A 36 -6.386 -2.469 -1.012 1.00 11.23 O ATOM 570 CB LEU A 36 -7.508 0.025 -2.236 1.00 2.31 C ATOM 571 CG LEU A 36 -6.329 0.922 -2.170 1.00 44.23 C ATOM 572 CD1 LEU A 36 -5.899 1.343 -3.568 1.00 21.42 C ATOM 573 CD2 LEU A 36 -6.581 2.120 -1.272 1.00 65.11 C ATOM 0 H LEU A 36 -9.110 -1.687 -2.150 1.00 64.44 H new ATOM 0 HA LEU A 36 -6.927 -1.133 -3.942 1.00 14.35 H new ATOM 0 HB2 LEU A 36 -8.312 0.549 -2.753 1.00 2.31 H new ATOM 0 HB3 LEU A 36 -7.853 -0.166 -1.220 1.00 2.31 H new ATOM 0 HG LEU A 36 -5.508 0.364 -1.720 1.00 44.23 H new ATOM 0 HD11 LEU A 36 -5.033 2.001 -3.500 1.00 21.42 H new ATOM 0 HD12 LEU A 36 -5.638 0.459 -4.150 1.00 21.42 H new ATOM 0 HD13 LEU A 36 -6.718 1.871 -4.057 1.00 21.42 H new ATOM 0 HD21 LEU A 36 -5.693 2.752 -1.251 1.00 65.11 H new ATOM 0 HD22 LEU A 36 -7.425 2.692 -1.657 1.00 65.11 H new ATOM 0 HD23 LEU A 36 -6.806 1.777 -0.262 1.00 65.11 H new ATOM 585 N GLN A 37 -5.218 -2.533 -2.922 1.00 30.23 N ATOM 586 CA GLN A 37 -4.193 -3.416 -2.426 1.00 41.44 C ATOM 587 C GLN A 37 -2.844 -2.739 -2.553 1.00 64.01 C ATOM 588 O GLN A 37 -2.467 -2.298 -3.622 1.00 43.41 O ATOM 589 CB GLN A 37 -4.232 -4.670 -3.283 1.00 53.32 C ATOM 590 CG GLN A 37 -5.570 -5.381 -3.223 1.00 43.23 C ATOM 591 CD GLN A 37 -5.778 -6.324 -4.365 1.00 12.33 C ATOM 592 OE1 GLN A 37 -5.444 -7.499 -4.305 1.00 13.24 O ATOM 593 NE2 GLN A 37 -6.341 -5.808 -5.416 1.00 55.21 N ATOM 0 H GLN A 37 -5.073 -2.236 -3.887 1.00 30.23 H new ATOM 0 HA GLN A 37 -4.355 -3.664 -1.377 1.00 41.44 H new ATOM 0 HB2 GLN A 37 -4.013 -4.405 -4.317 1.00 53.32 H new ATOM 0 HB3 GLN A 37 -3.448 -5.353 -2.956 1.00 53.32 H new ATOM 0 HG2 GLN A 37 -5.641 -5.932 -2.285 1.00 43.23 H new ATOM 0 HG3 GLN A 37 -6.370 -4.640 -3.219 1.00 43.23 H new ATOM 0 HE21 GLN A 37 -6.603 -4.822 -5.422 1.00 55.21 H new ATOM 0 HE22 GLN A 37 -6.521 -6.389 -6.235 1.00 55.21 H new ATOM 602 N ILE A 38 -2.124 -2.655 -1.493 1.00 24.23 N ATOM 603 CA ILE A 38 -0.844 -1.990 -1.524 1.00 72.25 C ATOM 604 C ILE A 38 0.268 -3.026 -1.606 1.00 3.43 C ATOM 605 O ILE A 38 0.194 -4.050 -0.958 1.00 72.11 O ATOM 606 CB ILE A 38 -0.663 -1.150 -0.259 1.00 2.22 C ATOM 607 CG1 ILE A 38 -1.800 -0.138 -0.111 1.00 23.13 C ATOM 608 CG2 ILE A 38 0.704 -0.462 -0.235 1.00 41.04 C ATOM 609 CD1 ILE A 38 -1.787 0.598 1.197 1.00 72.32 C ATOM 0 H ILE A 38 -2.388 -3.035 -0.584 1.00 24.23 H new ATOM 0 HA ILE A 38 -0.802 -1.339 -2.397 1.00 72.25 H new ATOM 0 HB ILE A 38 -0.701 -1.823 0.597 1.00 2.22 H new ATOM 0 HG12 ILE A 38 -1.739 0.585 -0.925 1.00 23.13 H new ATOM 0 HG13 ILE A 38 -2.753 -0.657 -0.216 1.00 23.13 H new ATOM 0 HG21 ILE A 38 0.799 0.127 0.678 1.00 41.04 H new ATOM 0 HG22 ILE A 38 1.491 -1.215 -0.265 1.00 41.04 H new ATOM 0 HG23 ILE A 38 0.797 0.194 -1.101 1.00 41.04 H new ATOM 0 HD11 ILE A 38 -2.622 1.298 1.229 1.00 72.32 H new ATOM 0 HD12 ILE A 38 -1.879 -0.115 2.016 1.00 72.32 H new ATOM 0 HD13 ILE A 38 -0.850 1.146 1.297 1.00 72.32 H new ATOM 621 N VAL A 39 1.270 -2.763 -2.407 1.00 15.04 N ATOM 622 CA VAL A 39 2.409 -3.656 -2.557 1.00 1.33 C ATOM 623 C VAL A 39 3.671 -2.925 -2.137 1.00 62.52 C ATOM 624 O VAL A 39 3.932 -1.816 -2.599 1.00 74.10 O ATOM 625 CB VAL A 39 2.567 -4.119 -4.035 1.00 1.44 C ATOM 626 CG1 VAL A 39 3.786 -5.012 -4.217 1.00 11.11 C ATOM 627 CG2 VAL A 39 1.307 -4.811 -4.538 1.00 43.44 C ATOM 0 H VAL A 39 1.326 -1.921 -2.980 1.00 15.04 H new ATOM 0 HA VAL A 39 2.244 -4.533 -1.931 1.00 1.33 H new ATOM 0 HB VAL A 39 2.721 -3.223 -4.637 1.00 1.44 H new ATOM 0 HG11 VAL A 39 3.863 -5.315 -5.261 1.00 11.11 H new ATOM 0 HG12 VAL A 39 4.684 -4.464 -3.931 1.00 11.11 H new ATOM 0 HG13 VAL A 39 3.686 -5.897 -3.589 1.00 11.11 H new ATOM 0 HG21 VAL A 39 1.451 -5.122 -5.573 1.00 43.44 H new ATOM 0 HG22 VAL A 39 1.102 -5.686 -3.922 1.00 43.44 H new ATOM 0 HG23 VAL A 39 0.465 -4.121 -4.480 1.00 43.44 H new ATOM 637 N ALA A 40 4.428 -3.513 -1.263 1.00 34.52 N ATOM 638 CA ALA A 40 5.652 -2.909 -0.826 1.00 11.33 C ATOM 639 C ALA A 40 6.714 -3.938 -0.574 1.00 23.12 C ATOM 640 O ALA A 40 6.445 -4.993 -0.004 1.00 54.05 O ATOM 641 CB ALA A 40 5.420 -2.111 0.423 1.00 51.01 C ATOM 0 H ALA A 40 4.220 -4.415 -0.835 1.00 34.52 H new ATOM 0 HA ALA A 40 5.996 -2.250 -1.623 1.00 11.33 H new ATOM 0 HB1 ALA A 40 6.358 -1.657 0.744 1.00 51.01 H new ATOM 0 HB2 ALA A 40 4.688 -1.328 0.224 1.00 51.01 H new ATOM 0 HB3 ALA A 40 5.046 -2.767 1.209 1.00 51.01 H new ATOM 647 N ARG A 41 7.900 -3.664 -1.025 1.00 72.24 N ATOM 648 CA ARG A 41 9.007 -4.478 -0.691 1.00 2.14 C ATOM 649 C ARG A 41 9.832 -3.883 0.383 1.00 5.14 C ATOM 650 O ARG A 41 9.967 -2.662 0.477 1.00 24.12 O ATOM 651 CB ARG A 41 9.813 -4.897 -1.890 1.00 42.30 C ATOM 652 CG ARG A 41 9.448 -6.283 -2.292 1.00 70.11 C ATOM 653 CD ARG A 41 10.136 -6.761 -3.503 1.00 31.44 C ATOM 654 NE ARG A 41 9.806 -5.981 -4.697 1.00 23.34 N ATOM 655 CZ ARG A 41 10.170 -6.328 -5.936 1.00 60.55 C ATOM 656 NH1 ARG A 41 10.957 -7.388 -6.128 1.00 25.35 N ATOM 657 NH2 ARG A 41 9.758 -5.619 -6.971 1.00 42.44 N ATOM 0 H ARG A 41 8.118 -2.873 -1.631 1.00 72.24 H new ATOM 0 HA ARG A 41 8.596 -5.402 -0.285 1.00 2.14 H new ATOM 0 HB2 ARG A 41 9.633 -4.211 -2.717 1.00 42.30 H new ATOM 0 HB3 ARG A 41 10.877 -4.845 -1.659 1.00 42.30 H new ATOM 0 HG2 ARG A 41 9.674 -6.960 -1.468 1.00 70.11 H new ATOM 0 HG3 ARG A 41 8.372 -6.330 -2.457 1.00 70.11 H new ATOM 0 HD2 ARG A 41 11.213 -6.726 -3.340 1.00 31.44 H new ATOM 0 HD3 ARG A 41 9.874 -7.805 -3.674 1.00 31.44 H new ATOM 0 HE ARG A 41 9.267 -5.123 -4.577 1.00 23.34 H new ATOM 0 HH11 ARG A 41 11.281 -7.934 -5.330 1.00 25.35 H new ATOM 0 HH12 ARG A 41 11.235 -7.653 -7.073 1.00 25.35 H new ATOM 0 HH21 ARG A 41 9.161 -4.805 -6.826 1.00 42.44 H new ATOM 0 HH22 ARG A 41 10.037 -5.886 -7.915 1.00 42.44 H new ATOM 671 N LEU A 42 10.351 -4.732 1.206 1.00 52.03 N ATOM 672 CA LEU A 42 11.136 -4.331 2.333 1.00 73.22 C ATOM 673 C LEU A 42 12.588 -4.151 1.935 1.00 60.04 C ATOM 674 O LEU A 42 13.045 -4.720 0.954 1.00 61.32 O ATOM 675 CB LEU A 42 11.034 -5.392 3.409 1.00 24.31 C ATOM 676 CG LEU A 42 9.614 -5.781 3.831 1.00 61.44 C ATOM 677 CD1 LEU A 42 9.658 -6.890 4.853 1.00 24.33 C ATOM 678 CD2 LEU A 42 8.852 -4.577 4.370 1.00 72.03 C ATOM 0 H LEU A 42 10.242 -5.742 1.116 1.00 52.03 H new ATOM 0 HA LEU A 42 10.759 -3.380 2.708 1.00 73.22 H new ATOM 0 HB2 LEU A 42 11.547 -6.288 3.059 1.00 24.31 H new ATOM 0 HB3 LEU A 42 11.571 -5.041 4.290 1.00 24.31 H new ATOM 0 HG LEU A 42 9.082 -6.141 2.950 1.00 61.44 H new ATOM 0 HD11 LEU A 42 8.642 -7.157 5.144 1.00 24.33 H new ATOM 0 HD12 LEU A 42 10.153 -7.761 4.424 1.00 24.33 H new ATOM 0 HD13 LEU A 42 10.211 -6.554 5.730 1.00 24.33 H new ATOM 0 HD21 LEU A 42 7.847 -4.883 4.662 1.00 72.03 H new ATOM 0 HD22 LEU A 42 9.375 -4.174 5.237 1.00 72.03 H new ATOM 0 HD23 LEU A 42 8.788 -3.811 3.597 1.00 72.03 H new ATOM 690 N LYS A 43 13.289 -3.363 2.696 1.00 13.21 N ATOM 691 CA LYS A 43 14.692 -3.091 2.477 1.00 52.24 C ATOM 692 C LYS A 43 15.564 -4.199 3.055 1.00 43.30 C ATOM 693 O LYS A 43 16.402 -4.772 2.361 1.00 71.31 O ATOM 694 CB LYS A 43 15.058 -1.784 3.164 1.00 65.33 C ATOM 695 CG LYS A 43 14.301 -0.571 2.661 1.00 31.33 C ATOM 696 CD LYS A 43 14.601 0.656 3.501 1.00 25.11 C ATOM 697 CE LYS A 43 16.072 1.012 3.487 1.00 31.45 C ATOM 698 NZ LYS A 43 16.362 2.175 4.342 1.00 11.51 N ATOM 0 H LYS A 43 12.900 -2.878 3.505 1.00 13.21 H new ATOM 0 HA LYS A 43 14.864 -3.030 1.402 1.00 52.24 H new ATOM 0 HB2 LYS A 43 14.879 -1.889 4.234 1.00 65.33 H new ATOM 0 HB3 LYS A 43 16.126 -1.608 3.035 1.00 65.33 H new ATOM 0 HG2 LYS A 43 14.570 -0.377 1.623 1.00 31.33 H new ATOM 0 HG3 LYS A 43 13.230 -0.774 2.681 1.00 31.33 H new ATOM 0 HD2 LYS A 43 14.021 1.500 3.128 1.00 25.11 H new ATOM 0 HD3 LYS A 43 14.282 0.478 4.528 1.00 25.11 H new ATOM 0 HE2 LYS A 43 16.656 0.157 3.827 1.00 31.45 H new ATOM 0 HE3 LYS A 43 16.384 1.226 2.465 1.00 31.45 H new ATOM 0 HZ1 LYS A 43 17.379 2.387 4.306 1.00 11.51 H new ATOM 0 HZ2 LYS A 43 15.824 2.998 4.003 1.00 11.51 H new ATOM 0 HZ3 LYS A 43 16.087 1.962 5.322 1.00 11.51 H new ATOM 712 N ASN A 44 15.357 -4.501 4.319 1.00 71.31 N ATOM 713 CA ASN A 44 16.228 -5.432 5.036 1.00 5.30 C ATOM 714 C ASN A 44 15.907 -6.895 4.707 1.00 74.33 C ATOM 715 O ASN A 44 16.810 -7.721 4.564 1.00 74.01 O ATOM 716 CB ASN A 44 16.098 -5.181 6.552 1.00 73.20 C ATOM 717 CG ASN A 44 16.987 -6.057 7.428 1.00 63.10 C ATOM 718 OD1 ASN A 44 16.596 -6.426 8.533 1.00 53.11 O ATOM 719 ND2 ASN A 44 18.183 -6.343 6.993 1.00 61.10 N ATOM 0 H ASN A 44 14.595 -4.119 4.879 1.00 71.31 H new ATOM 0 HA ASN A 44 17.254 -5.253 4.715 1.00 5.30 H new ATOM 0 HB2 ASN A 44 16.332 -4.136 6.753 1.00 73.20 H new ATOM 0 HB3 ASN A 44 15.059 -5.337 6.843 1.00 73.20 H new ATOM 0 HD21 ASN A 44 18.821 -6.886 7.575 1.00 61.10 H new ATOM 0 HD22 ASN A 44 18.480 -6.023 6.071 1.00 61.10 H new ATOM 726 N ASN A 45 14.631 -7.206 4.574 1.00 10.14 N ATOM 727 CA ASN A 45 14.219 -8.579 4.289 1.00 50.34 C ATOM 728 C ASN A 45 14.034 -8.788 2.781 1.00 35.10 C ATOM 729 O ASN A 45 14.148 -9.899 2.278 1.00 4.30 O ATOM 730 CB ASN A 45 12.930 -8.937 5.077 1.00 31.41 C ATOM 731 CG ASN A 45 12.588 -10.401 5.058 1.00 4.13 C ATOM 732 OD1 ASN A 45 13.451 -11.247 4.896 1.00 71.21 O ATOM 733 ND2 ASN A 45 11.343 -10.714 5.296 1.00 71.34 N ATOM 0 H ASN A 45 13.864 -6.538 4.657 1.00 10.14 H new ATOM 0 HA ASN A 45 15.008 -9.254 4.620 1.00 50.34 H new ATOM 0 HB2 ASN A 45 13.048 -8.615 6.112 1.00 31.41 H new ATOM 0 HB3 ASN A 45 12.094 -8.374 4.662 1.00 31.41 H new ATOM 0 HD21 ASN A 45 11.065 -11.694 5.352 1.00 71.34 H new ATOM 0 HD22 ASN A 45 10.648 -9.979 5.426 1.00 71.34 H new ATOM 740 N ASN A 46 13.737 -7.679 2.071 1.00 41.12 N ATOM 741 CA ASN A 46 13.521 -7.642 0.584 1.00 73.41 C ATOM 742 C ASN A 46 12.220 -8.381 0.182 1.00 55.12 C ATOM 743 O ASN A 46 11.903 -8.556 -0.990 1.00 44.00 O ATOM 744 CB ASN A 46 14.774 -8.172 -0.172 1.00 41.12 C ATOM 745 CG ASN A 46 14.758 -7.898 -1.677 1.00 5.55 C ATOM 746 OD1 ASN A 46 14.276 -8.697 -2.468 1.00 34.14 O ATOM 747 ND2 ASN A 46 15.293 -6.764 -2.076 1.00 30.54 N ATOM 0 H ASN A 46 13.636 -6.763 2.509 1.00 41.12 H new ATOM 0 HA ASN A 46 13.387 -6.603 0.283 1.00 73.41 H new ATOM 0 HB2 ASN A 46 15.665 -7.717 0.260 1.00 41.12 H new ATOM 0 HB3 ASN A 46 14.855 -9.247 -0.010 1.00 41.12 H new ATOM 0 HD21 ASN A 46 15.314 -6.531 -3.069 1.00 30.54 H new ATOM 0 HD22 ASN A 46 15.687 -6.118 -1.392 1.00 30.54 H new ATOM 754 N ARG A 47 11.453 -8.762 1.181 1.00 31.21 N ATOM 755 CA ARG A 47 10.175 -9.435 0.991 1.00 64.42 C ATOM 756 C ARG A 47 9.131 -8.502 0.501 1.00 11.23 C ATOM 757 O ARG A 47 9.095 -7.331 0.890 1.00 34.42 O ATOM 758 CB ARG A 47 9.713 -10.138 2.272 1.00 61.30 C ATOM 759 CG ARG A 47 10.201 -11.569 2.443 1.00 0.25 C ATOM 760 CD ARG A 47 11.666 -11.728 2.181 1.00 4.11 C ATOM 761 NE ARG A 47 12.070 -13.136 2.196 1.00 73.52 N ATOM 762 CZ ARG A 47 13.332 -13.566 2.173 1.00 13.35 C ATOM 763 NH1 ARG A 47 14.334 -12.693 2.184 1.00 51.20 N ATOM 764 NH2 ARG A 47 13.587 -14.874 2.145 1.00 44.34 N ATOM 0 H ARG A 47 11.697 -8.614 2.160 1.00 31.21 H new ATOM 0 HA ARG A 47 10.329 -10.196 0.226 1.00 64.42 H new ATOM 0 HB2 ARG A 47 10.048 -9.553 3.128 1.00 61.30 H new ATOM 0 HB3 ARG A 47 8.623 -10.139 2.293 1.00 61.30 H new ATOM 0 HG2 ARG A 47 9.982 -11.902 3.457 1.00 0.25 H new ATOM 0 HG3 ARG A 47 9.645 -12.219 1.767 1.00 0.25 H new ATOM 0 HD2 ARG A 47 11.912 -11.289 1.214 1.00 4.11 H new ATOM 0 HD3 ARG A 47 12.232 -11.179 2.934 1.00 4.11 H new ATOM 0 HE ARG A 47 11.332 -13.839 2.226 1.00 73.52 H new ATOM 0 HH11 ARG A 47 14.138 -11.692 2.210 1.00 51.20 H new ATOM 0 HH12 ARG A 47 15.299 -13.024 2.166 1.00 51.20 H new ATOM 0 HH21 ARG A 47 12.818 -15.544 2.141 1.00 44.34 H new ATOM 0 HH22 ARG A 47 14.552 -15.205 2.127 1.00 44.34 H new ATOM 778 N GLN A 48 8.307 -9.009 -0.363 1.00 74.34 N ATOM 779 CA GLN A 48 7.246 -8.265 -0.900 1.00 4.12 C ATOM 780 C GLN A 48 6.028 -8.548 -0.075 1.00 25.34 C ATOM 781 O GLN A 48 5.595 -9.694 0.038 1.00 43.11 O ATOM 782 CB GLN A 48 7.024 -8.658 -2.356 1.00 54.44 C ATOM 783 CG GLN A 48 6.069 -7.755 -3.072 1.00 21.24 C ATOM 784 CD GLN A 48 5.866 -8.126 -4.515 1.00 71.34 C ATOM 785 OE1 GLN A 48 6.588 -7.649 -5.390 1.00 52.45 O ATOM 786 NE2 GLN A 48 4.891 -8.955 -4.780 1.00 75.22 N ATOM 0 H GLN A 48 8.366 -9.966 -0.710 1.00 74.34 H new ATOM 0 HA GLN A 48 7.467 -7.198 -0.876 1.00 4.12 H new ATOM 0 HB2 GLN A 48 7.981 -8.651 -2.877 1.00 54.44 H new ATOM 0 HB3 GLN A 48 6.647 -9.680 -2.396 1.00 54.44 H new ATOM 0 HG2 GLN A 48 5.107 -7.776 -2.560 1.00 21.24 H new ATOM 0 HG3 GLN A 48 6.437 -6.731 -3.016 1.00 21.24 H new ATOM 0 HE21 GLN A 48 4.317 -9.326 -4.023 1.00 75.22 H new ATOM 0 HE22 GLN A 48 4.704 -9.231 -5.744 1.00 75.22 H new ATOM 795 N VAL A 49 5.500 -7.536 0.511 1.00 40.34 N ATOM 796 CA VAL A 49 4.363 -7.668 1.353 1.00 73.25 C ATOM 797 C VAL A 49 3.270 -6.766 0.861 1.00 62.14 C ATOM 798 O VAL A 49 3.529 -5.785 0.152 1.00 12.05 O ATOM 799 CB VAL A 49 4.697 -7.339 2.846 1.00 43.34 C ATOM 800 CG1 VAL A 49 5.748 -8.297 3.395 1.00 42.40 C ATOM 801 CG2 VAL A 49 5.160 -5.889 3.009 1.00 3.14 C ATOM 0 H VAL A 49 5.847 -6.581 0.420 1.00 40.34 H new ATOM 0 HA VAL A 49 4.036 -8.707 1.314 1.00 73.25 H new ATOM 0 HB VAL A 49 3.780 -7.467 3.420 1.00 43.34 H new ATOM 0 HG11 VAL A 49 5.962 -8.046 4.434 1.00 42.40 H new ATOM 0 HG12 VAL A 49 5.374 -9.319 3.338 1.00 42.40 H new ATOM 0 HG13 VAL A 49 6.661 -8.212 2.806 1.00 42.40 H new ATOM 0 HG21 VAL A 49 5.384 -5.694 4.058 1.00 3.14 H new ATOM 0 HG22 VAL A 49 6.056 -5.724 2.410 1.00 3.14 H new ATOM 0 HG23 VAL A 49 4.371 -5.215 2.675 1.00 3.14 H new ATOM 811 N CYS A 50 2.072 -7.093 1.193 1.00 72.50 N ATOM 812 CA CYS A 50 0.972 -6.271 0.833 1.00 15.25 C ATOM 813 C CYS A 50 0.654 -5.404 2.006 1.00 0.00 C ATOM 814 O CYS A 50 0.744 -5.852 3.145 1.00 51.03 O ATOM 815 CB CYS A 50 -0.219 -7.117 0.445 1.00 64.31 C ATOM 816 SG CYS A 50 0.193 -8.358 -0.844 1.00 43.33 S ATOM 0 H CYS A 50 1.827 -7.932 1.718 1.00 72.50 H new ATOM 0 HA CYS A 50 1.222 -5.655 -0.031 1.00 15.25 H new ATOM 0 HB2 CYS A 50 -0.601 -7.628 1.329 1.00 64.31 H new ATOM 0 HB3 CYS A 50 -1.017 -6.470 0.081 1.00 64.31 H new ATOM 821 N ILE A 51 0.327 -4.187 1.763 1.00 35.42 N ATOM 822 CA ILE A 51 0.070 -3.279 2.827 1.00 33.12 C ATOM 823 C ILE A 51 -1.392 -2.938 2.912 1.00 14.11 C ATOM 824 O ILE A 51 -2.082 -2.819 1.894 1.00 11.24 O ATOM 825 CB ILE A 51 0.931 -2.003 2.732 1.00 50.33 C ATOM 826 CG1 ILE A 51 2.399 -2.379 2.712 1.00 74.41 C ATOM 827 CG2 ILE A 51 0.642 -1.052 3.873 1.00 53.23 C ATOM 828 CD1 ILE A 51 3.333 -1.194 2.842 1.00 62.42 C ATOM 0 H ILE A 51 0.230 -3.791 0.828 1.00 35.42 H new ATOM 0 HA ILE A 51 0.355 -3.787 3.748 1.00 33.12 H new ATOM 0 HB ILE A 51 0.678 -1.487 1.806 1.00 50.33 H new ATOM 0 HG12 ILE A 51 2.597 -3.077 3.525 1.00 74.41 H new ATOM 0 HG13 ILE A 51 2.618 -2.903 1.781 1.00 74.41 H new ATOM 0 HG21 ILE A 51 1.267 -0.164 3.774 1.00 53.23 H new ATOM 0 HG22 ILE A 51 -0.408 -0.762 3.847 1.00 53.23 H new ATOM 0 HG23 ILE A 51 0.859 -1.544 4.821 1.00 53.23 H new ATOM 0 HD11 ILE A 51 4.366 -1.541 2.820 1.00 62.42 H new ATOM 0 HD12 ILE A 51 3.164 -0.505 2.015 1.00 62.42 H new ATOM 0 HD13 ILE A 51 3.142 -0.682 3.785 1.00 62.42 H new ATOM 840 N ASP A 52 -1.855 -2.838 4.116 1.00 11.32 N ATOM 841 CA ASP A 52 -3.208 -2.499 4.410 1.00 61.12 C ATOM 842 C ASP A 52 -3.444 -1.000 4.259 1.00 72.01 C ATOM 843 O ASP A 52 -2.698 -0.183 4.810 1.00 31.44 O ATOM 844 CB ASP A 52 -3.526 -2.954 5.799 1.00 31.43 C ATOM 845 CG ASP A 52 -4.894 -2.540 6.252 1.00 51.13 C ATOM 846 OD1 ASP A 52 -5.890 -3.226 5.937 1.00 70.14 O ATOM 847 OD2 ASP A 52 -4.990 -1.538 6.942 1.00 13.53 O ATOM 0 H ASP A 52 -1.284 -2.995 4.946 1.00 11.32 H new ATOM 0 HA ASP A 52 -3.869 -3.000 3.702 1.00 61.12 H new ATOM 0 HB2 ASP A 52 -3.447 -4.040 5.847 1.00 31.43 H new ATOM 0 HB3 ASP A 52 -2.784 -2.550 6.487 1.00 31.43 H new ATOM 852 N PRO A 53 -4.480 -0.624 3.507 1.00 11.32 N ATOM 853 CA PRO A 53 -4.787 0.771 3.219 1.00 4.34 C ATOM 854 C PRO A 53 -5.212 1.616 4.431 1.00 10.21 C ATOM 855 O PRO A 53 -5.181 2.840 4.355 1.00 34.33 O ATOM 856 CB PRO A 53 -5.915 0.701 2.184 1.00 22.41 C ATOM 857 CG PRO A 53 -6.506 -0.660 2.329 1.00 73.52 C ATOM 858 CD PRO A 53 -5.417 -1.550 2.839 1.00 24.34 C ATOM 0 HA PRO A 53 -3.888 1.279 2.871 1.00 4.34 H new ATOM 0 HB2 PRO A 53 -6.662 1.474 2.365 1.00 22.41 H new ATOM 0 HB3 PRO A 53 -5.532 0.857 1.175 1.00 22.41 H new ATOM 0 HG2 PRO A 53 -7.348 -0.644 3.020 1.00 73.52 H new ATOM 0 HG3 PRO A 53 -6.885 -1.021 1.373 1.00 73.52 H new ATOM 0 HD2 PRO A 53 -5.804 -2.296 3.533 1.00 24.34 H new ATOM 0 HD3 PRO A 53 -4.932 -2.092 2.027 1.00 24.34 H new ATOM 866 N LYS A 54 -5.578 0.996 5.552 1.00 54.35 N ATOM 867 CA LYS A 54 -6.025 1.797 6.675 1.00 64.22 C ATOM 868 C LYS A 54 -4.936 2.009 7.709 1.00 31.13 C ATOM 869 O LYS A 54 -5.205 2.525 8.811 1.00 60.52 O ATOM 870 CB LYS A 54 -7.302 1.275 7.312 1.00 12.23 C ATOM 871 CG LYS A 54 -7.198 -0.043 7.988 1.00 42.30 C ATOM 872 CD LYS A 54 -8.524 -0.459 8.511 1.00 4.52 C ATOM 873 CE LYS A 54 -9.035 0.458 9.620 1.00 60.45 C ATOM 874 NZ LYS A 54 -10.303 -0.040 10.187 1.00 40.13 N ATOM 0 H LYS A 54 -5.574 -0.013 5.699 1.00 54.35 H new ATOM 0 HA LYS A 54 -6.265 2.773 6.253 1.00 64.22 H new ATOM 0 HB2 LYS A 54 -7.648 2.009 8.040 1.00 12.23 H new ATOM 0 HB3 LYS A 54 -8.068 1.206 6.540 1.00 12.23 H new ATOM 0 HG2 LYS A 54 -6.825 -0.790 7.288 1.00 42.30 H new ATOM 0 HG3 LYS A 54 -6.479 0.015 8.805 1.00 42.30 H new ATOM 0 HD2 LYS A 54 -9.245 -0.470 7.694 1.00 4.52 H new ATOM 0 HD3 LYS A 54 -8.457 -1.479 8.891 1.00 4.52 H new ATOM 0 HE2 LYS A 54 -8.286 0.531 10.408 1.00 60.45 H new ATOM 0 HE3 LYS A 54 -9.181 1.463 9.225 1.00 60.45 H new ATOM 0 HZ1 LYS A 54 -10.624 0.604 10.938 1.00 40.13 H new ATOM 0 HZ2 LYS A 54 -11.024 -0.086 9.438 1.00 40.13 H new ATOM 0 HZ3 LYS A 54 -10.156 -0.989 10.585 1.00 40.13 H new ATOM 888 N LEU A 55 -3.694 1.620 7.370 1.00 11.40 N ATOM 889 CA LEU A 55 -2.568 1.900 8.232 1.00 14.10 C ATOM 890 C LEU A 55 -2.439 3.395 8.427 1.00 30.00 C ATOM 891 O LEU A 55 -2.605 4.169 7.484 1.00 22.22 O ATOM 892 CB LEU A 55 -1.264 1.325 7.682 1.00 73.44 C ATOM 893 CG LEU A 55 -1.061 -0.190 7.771 1.00 53.42 C ATOM 894 CD1 LEU A 55 0.256 -0.564 7.160 1.00 4.14 C ATOM 895 CD2 LEU A 55 -1.070 -0.647 9.206 1.00 72.32 C ATOM 0 H LEU A 55 -3.462 1.118 6.513 1.00 11.40 H new ATOM 0 HA LEU A 55 -2.753 1.416 9.191 1.00 14.10 H new ATOM 0 HB2 LEU A 55 -1.186 1.613 6.634 1.00 73.44 H new ATOM 0 HB3 LEU A 55 -0.438 1.805 8.206 1.00 73.44 H new ATOM 0 HG LEU A 55 -1.878 -0.672 7.233 1.00 53.42 H new ATOM 0 HD11 LEU A 55 0.395 -1.643 7.226 1.00 4.14 H new ATOM 0 HD12 LEU A 55 0.271 -0.260 6.113 1.00 4.14 H new ATOM 0 HD13 LEU A 55 1.061 -0.061 7.695 1.00 4.14 H new ATOM 0 HD21 LEU A 55 -0.924 -1.726 9.245 1.00 72.32 H new ATOM 0 HD22 LEU A 55 -0.266 -0.152 9.750 1.00 72.32 H new ATOM 0 HD23 LEU A 55 -2.027 -0.393 9.663 1.00 72.32 H new ATOM 907 N LYS A 56 -2.136 3.792 9.628 1.00 42.32 N ATOM 908 CA LYS A 56 -2.101 5.194 9.999 1.00 64.22 C ATOM 909 C LYS A 56 -1.044 5.962 9.210 1.00 72.00 C ATOM 910 O LYS A 56 -1.311 7.074 8.727 1.00 34.21 O ATOM 911 CB LYS A 56 -1.906 5.354 11.511 1.00 21.03 C ATOM 912 CG LYS A 56 -2.985 4.658 12.330 1.00 64.41 C ATOM 913 CD LYS A 56 -2.750 4.797 13.823 1.00 42.22 C ATOM 914 CE LYS A 56 -3.776 3.998 14.628 1.00 22.03 C ATOM 915 NZ LYS A 56 -5.169 4.436 14.375 1.00 22.43 N ATOM 0 H LYS A 56 -1.903 3.155 10.390 1.00 42.32 H new ATOM 0 HA LYS A 56 -3.066 5.629 9.740 1.00 64.22 H new ATOM 0 HB2 LYS A 56 -0.931 4.953 11.790 1.00 21.03 H new ATOM 0 HB3 LYS A 56 -1.897 6.415 11.760 1.00 21.03 H new ATOM 0 HG2 LYS A 56 -3.959 5.078 12.076 1.00 64.41 H new ATOM 0 HG3 LYS A 56 -3.015 3.601 12.065 1.00 64.41 H new ATOM 0 HD2 LYS A 56 -1.745 4.452 14.068 1.00 42.22 H new ATOM 0 HD3 LYS A 56 -2.804 5.849 14.105 1.00 42.22 H new ATOM 0 HE2 LYS A 56 -3.682 2.941 14.381 1.00 22.03 H new ATOM 0 HE3 LYS A 56 -3.555 4.098 15.691 1.00 22.03 H new ATOM 0 HZ1 LYS A 56 -5.811 3.946 15.030 1.00 22.43 H new ATOM 0 HZ2 LYS A 56 -5.242 5.463 14.522 1.00 22.43 H new ATOM 0 HZ3 LYS A 56 -5.432 4.207 13.395 1.00 22.43 H new ATOM 929 N TRP A 57 0.137 5.373 9.035 1.00 11.45 N ATOM 930 CA TRP A 57 1.168 6.055 8.267 1.00 24.12 C ATOM 931 C TRP A 57 0.828 6.027 6.773 1.00 13.22 C ATOM 932 O TRP A 57 1.262 6.896 6.006 1.00 3.15 O ATOM 933 CB TRP A 57 2.585 5.505 8.535 1.00 72.30 C ATOM 934 CG TRP A 57 2.857 4.103 8.058 1.00 63.30 C ATOM 935 CD1 TRP A 57 2.723 2.947 8.764 1.00 52.14 C ATOM 936 CD2 TRP A 57 3.340 3.723 6.764 1.00 12.22 C ATOM 937 NE1 TRP A 57 3.095 1.882 7.994 1.00 51.14 N ATOM 938 CE2 TRP A 57 3.477 2.330 6.762 1.00 71.43 C ATOM 939 CE3 TRP A 57 3.670 4.433 5.607 1.00 31.02 C ATOM 940 CZ2 TRP A 57 3.930 1.629 5.653 1.00 63.25 C ATOM 941 CZ3 TRP A 57 4.118 3.736 4.505 1.00 53.44 C ATOM 942 CH2 TRP A 57 4.247 2.349 4.536 1.00 61.41 C ATOM 0 H TRP A 57 0.396 4.457 9.401 1.00 11.45 H new ATOM 0 HA TRP A 57 1.183 7.092 8.603 1.00 24.12 H new ATOM 0 HB2 TRP A 57 3.306 6.173 8.064 1.00 72.30 H new ATOM 0 HB3 TRP A 57 2.770 5.543 9.609 1.00 72.30 H new ATOM 0 HD1 TRP A 57 2.374 2.881 9.784 1.00 52.14 H new ATOM 0 HE1 TRP A 57 3.088 0.907 8.292 1.00 51.14 H new ATOM 0 HE3 TRP A 57 3.576 5.508 5.576 1.00 31.02 H new ATOM 0 HZ2 TRP A 57 4.028 0.554 5.672 1.00 63.25 H new ATOM 0 HZ3 TRP A 57 4.373 4.274 3.604 1.00 53.44 H new ATOM 0 HH2 TRP A 57 4.605 1.832 3.658 1.00 61.41 H new ATOM 953 N ILE A 58 0.045 5.024 6.373 1.00 44.54 N ATOM 954 CA ILE A 58 -0.433 4.901 5.003 1.00 70.15 C ATOM 955 C ILE A 58 -1.464 5.974 4.725 1.00 53.25 C ATOM 956 O ILE A 58 -1.490 6.558 3.645 1.00 5.24 O ATOM 957 CB ILE A 58 -1.017 3.486 4.707 1.00 32.11 C ATOM 958 CG1 ILE A 58 0.093 2.441 4.627 1.00 31.21 C ATOM 959 CG2 ILE A 58 -1.830 3.476 3.437 1.00 31.35 C ATOM 960 CD1 ILE A 58 1.056 2.666 3.472 1.00 71.42 C ATOM 0 H ILE A 58 -0.273 4.278 6.991 1.00 44.54 H new ATOM 0 HA ILE A 58 0.420 5.035 4.338 1.00 70.15 H new ATOM 0 HB ILE A 58 -1.678 3.232 5.535 1.00 32.11 H new ATOM 0 HG12 ILE A 58 0.653 2.445 5.562 1.00 31.21 H new ATOM 0 HG13 ILE A 58 -0.356 1.453 4.528 1.00 31.21 H new ATOM 0 HG21 ILE A 58 -2.221 2.473 3.263 1.00 31.35 H new ATOM 0 HG22 ILE A 58 -2.659 4.178 3.530 1.00 31.35 H new ATOM 0 HG23 ILE A 58 -1.199 3.770 2.598 1.00 31.35 H new ATOM 0 HD11 ILE A 58 1.818 1.887 3.477 1.00 71.42 H new ATOM 0 HD12 ILE A 58 0.509 2.633 2.530 1.00 71.42 H new ATOM 0 HD13 ILE A 58 1.533 3.640 3.580 1.00 71.42 H new ATOM 972 N GLN A 59 -2.307 6.238 5.702 1.00 2.43 N ATOM 973 CA GLN A 59 -3.246 7.317 5.595 1.00 51.21 C ATOM 974 C GLN A 59 -2.526 8.615 5.385 1.00 52.03 C ATOM 975 O GLN A 59 -2.817 9.315 4.449 1.00 23.11 O ATOM 976 CB GLN A 59 -4.198 7.376 6.779 1.00 20.12 C ATOM 977 CG GLN A 59 -5.232 6.264 6.779 1.00 14.44 C ATOM 978 CD GLN A 59 -6.108 6.333 5.537 1.00 32.41 C ATOM 979 OE1 GLN A 59 -7.129 7.006 5.531 1.00 11.52 O ATOM 980 NE2 GLN A 59 -5.741 5.624 4.497 1.00 1.22 N ATOM 0 H GLN A 59 -2.355 5.715 6.577 1.00 2.43 H new ATOM 0 HA GLN A 59 -3.870 7.130 4.721 1.00 51.21 H new ATOM 0 HB2 GLN A 59 -3.621 7.325 7.702 1.00 20.12 H new ATOM 0 HB3 GLN A 59 -4.710 8.338 6.776 1.00 20.12 H new ATOM 0 HG2 GLN A 59 -4.731 5.297 6.822 1.00 14.44 H new ATOM 0 HG3 GLN A 59 -5.853 6.341 7.671 1.00 14.44 H new ATOM 0 HE21 GLN A 59 -4.884 5.073 4.533 1.00 1.22 H new ATOM 0 HE22 GLN A 59 -6.313 5.624 3.652 1.00 1.22 H new ATOM 989 N GLU A 60 -1.535 8.894 6.224 1.00 45.43 N ATOM 990 CA GLU A 60 -0.721 10.101 6.074 1.00 42.31 C ATOM 991 C GLU A 60 -0.030 10.130 4.709 1.00 12.00 C ATOM 992 O GLU A 60 0.163 11.194 4.122 1.00 64.15 O ATOM 993 CB GLU A 60 0.302 10.197 7.192 1.00 13.50 C ATOM 994 CG GLU A 60 -0.308 10.371 8.565 1.00 42.50 C ATOM 995 CD GLU A 60 -1.109 11.645 8.689 1.00 11.23 C ATOM 996 OE1 GLU A 60 -0.511 12.708 8.933 1.00 53.14 O ATOM 997 OE2 GLU A 60 -2.338 11.609 8.559 1.00 64.42 O ATOM 0 H GLU A 60 -1.274 8.304 7.014 1.00 45.43 H new ATOM 0 HA GLU A 60 -1.383 10.965 6.136 1.00 42.31 H new ATOM 0 HB2 GLU A 60 0.915 9.296 7.189 1.00 13.50 H new ATOM 0 HB3 GLU A 60 0.968 11.036 6.991 1.00 13.50 H new ATOM 0 HG2 GLU A 60 -0.952 9.519 8.783 1.00 42.50 H new ATOM 0 HG3 GLU A 60 0.485 10.371 9.313 1.00 42.50 H new ATOM 1004 N TYR A 61 0.346 8.953 4.220 1.00 23.03 N ATOM 1005 CA TYR A 61 0.916 8.802 2.885 1.00 73.31 C ATOM 1006 C TYR A 61 -0.073 9.271 1.824 1.00 42.00 C ATOM 1007 O TYR A 61 0.250 10.092 0.971 1.00 23.42 O ATOM 1008 CB TYR A 61 1.295 7.322 2.617 1.00 13.52 C ATOM 1009 CG TYR A 61 1.630 7.041 1.174 1.00 33.34 C ATOM 1010 CD1 TYR A 61 2.728 7.620 0.548 1.00 51.13 C ATOM 1011 CD2 TYR A 61 0.812 6.212 0.432 1.00 3.53 C ATOM 1012 CE1 TYR A 61 2.989 7.373 -0.786 1.00 52.14 C ATOM 1013 CE2 TYR A 61 1.062 5.954 -0.885 1.00 51.51 C ATOM 1014 CZ TYR A 61 2.151 6.538 -1.500 1.00 74.24 C ATOM 1015 OH TYR A 61 2.401 6.287 -2.824 1.00 73.22 O ATOM 0 H TYR A 61 0.265 8.077 4.737 1.00 23.03 H new ATOM 0 HA TYR A 61 1.815 9.416 2.833 1.00 73.31 H new ATOM 0 HB2 TYR A 61 2.149 7.055 3.239 1.00 13.52 H new ATOM 0 HB3 TYR A 61 0.467 6.682 2.921 1.00 13.52 H new ATOM 0 HD1 TYR A 61 3.383 8.269 1.110 1.00 51.13 H new ATOM 0 HD2 TYR A 61 -0.046 5.757 0.905 1.00 3.53 H new ATOM 0 HE1 TYR A 61 3.842 7.829 -1.267 1.00 52.14 H new ATOM 0 HE2 TYR A 61 0.411 5.297 -1.443 1.00 51.51 H new ATOM 0 HH TYR A 61 1.718 5.679 -3.176 1.00 73.22 H new ATOM 1025 N LEU A 62 -1.262 8.756 1.900 1.00 54.24 N ATOM 1026 CA LEU A 62 -2.288 9.040 0.947 1.00 21.23 C ATOM 1027 C LEU A 62 -2.857 10.421 1.087 1.00 11.41 C ATOM 1028 O LEU A 62 -3.279 11.025 0.105 1.00 71.22 O ATOM 1029 CB LEU A 62 -3.300 7.953 0.994 1.00 3.32 C ATOM 1030 CG LEU A 62 -2.715 6.660 0.466 1.00 42.44 C ATOM 1031 CD1 LEU A 62 -3.481 5.500 0.909 1.00 3.25 C ATOM 1032 CD2 LEU A 62 -2.642 6.685 -1.048 1.00 23.32 C ATOM 0 H LEU A 62 -1.550 8.115 2.640 1.00 54.24 H new ATOM 0 HA LEU A 62 -1.856 9.052 -0.053 1.00 21.23 H new ATOM 0 HB2 LEU A 62 -3.643 7.812 2.019 1.00 3.32 H new ATOM 0 HB3 LEU A 62 -4.171 8.233 0.402 1.00 3.32 H new ATOM 0 HG LEU A 62 -1.707 6.572 0.871 1.00 42.44 H new ATOM 0 HD11 LEU A 62 -3.030 4.592 0.509 1.00 3.25 H new ATOM 0 HD12 LEU A 62 -3.479 5.457 1.998 1.00 3.25 H new ATOM 0 HD13 LEU A 62 -4.507 5.583 0.551 1.00 3.25 H new ATOM 0 HD21 LEU A 62 -2.219 5.747 -1.407 1.00 23.32 H new ATOM 0 HD22 LEU A 62 -3.644 6.812 -1.459 1.00 23.32 H new ATOM 0 HD23 LEU A 62 -2.011 7.514 -1.368 1.00 23.32 H new ATOM 1044 N GLU A 63 -2.871 10.936 2.294 1.00 3.12 N ATOM 1045 CA GLU A 63 -3.240 12.329 2.495 1.00 53.50 C ATOM 1046 C GLU A 63 -2.229 13.189 1.755 1.00 54.32 C ATOM 1047 O GLU A 63 -2.592 14.029 0.962 1.00 50.03 O ATOM 1048 CB GLU A 63 -3.250 12.698 3.980 1.00 13.55 C ATOM 1049 CG GLU A 63 -4.217 11.886 4.820 1.00 64.11 C ATOM 1050 CD GLU A 63 -5.649 12.023 4.383 1.00 45.32 C ATOM 1051 OE1 GLU A 63 -6.092 11.268 3.489 1.00 31.24 O ATOM 1052 OE2 GLU A 63 -6.358 12.891 4.931 1.00 13.44 O ATOM 0 H GLU A 63 -2.636 10.425 3.145 1.00 3.12 H new ATOM 0 HA GLU A 63 -4.248 12.495 2.114 1.00 53.50 H new ATOM 0 HB2 GLU A 63 -2.244 12.571 4.380 1.00 13.55 H new ATOM 0 HB3 GLU A 63 -3.501 13.754 4.078 1.00 13.55 H new ATOM 0 HG2 GLU A 63 -3.931 10.835 4.776 1.00 64.11 H new ATOM 0 HG3 GLU A 63 -4.131 12.197 5.861 1.00 64.11 H new ATOM 1059 N LYS A 64 -0.962 12.898 1.986 1.00 33.24 N ATOM 1060 CA LYS A 64 0.153 13.574 1.342 1.00 43.21 C ATOM 1061 C LYS A 64 0.042 13.521 -0.186 1.00 55.22 C ATOM 1062 O LYS A 64 -0.172 14.535 -0.838 1.00 5.54 O ATOM 1063 CB LYS A 64 1.441 12.884 1.751 1.00 62.54 C ATOM 1064 CG LYS A 64 2.663 13.396 1.056 1.00 5.21 C ATOM 1065 CD LYS A 64 3.010 14.797 1.517 1.00 55.15 C ATOM 1066 CE LYS A 64 4.218 15.343 0.786 1.00 35.03 C ATOM 1067 NZ LYS A 64 4.539 16.711 1.233 1.00 60.21 N ATOM 0 H LYS A 64 -0.672 12.171 2.640 1.00 33.24 H new ATOM 0 HA LYS A 64 0.142 14.619 1.653 1.00 43.21 H new ATOM 0 HB2 LYS A 64 1.575 12.998 2.827 1.00 62.54 H new ATOM 0 HB3 LYS A 64 1.346 11.816 1.553 1.00 62.54 H new ATOM 0 HG2 LYS A 64 3.502 12.728 1.251 1.00 5.21 H new ATOM 0 HG3 LYS A 64 2.499 13.395 -0.022 1.00 5.21 H new ATOM 0 HD2 LYS A 64 2.157 15.456 1.354 1.00 55.15 H new ATOM 0 HD3 LYS A 64 3.206 14.789 2.589 1.00 55.15 H new ATOM 0 HE2 LYS A 64 5.075 14.691 0.957 1.00 35.03 H new ATOM 0 HE3 LYS A 64 4.027 15.344 -0.287 1.00 35.03 H new ATOM 0 HZ1 LYS A 64 5.371 17.059 0.715 1.00 60.21 H new ATOM 0 HZ2 LYS A 64 3.729 17.336 1.047 1.00 60.21 H new ATOM 0 HZ3 LYS A 64 4.744 16.704 2.253 1.00 60.21 H new ATOM 1081 N ALA A 65 0.177 12.320 -0.721 1.00 42.23 N ATOM 1082 CA ALA A 65 0.159 12.079 -2.168 1.00 21.42 C ATOM 1083 C ALA A 65 -1.092 12.629 -2.866 1.00 2.51 C ATOM 1084 O ALA A 65 -1.003 13.121 -3.990 1.00 73.11 O ATOM 1085 CB ALA A 65 0.296 10.595 -2.457 1.00 65.22 C ATOM 0 H ALA A 65 0.304 11.473 -0.166 1.00 42.23 H new ATOM 0 HA ALA A 65 1.011 12.623 -2.576 1.00 21.42 H new ATOM 0 HB1 ALA A 65 0.281 10.431 -3.535 1.00 65.22 H new ATOM 0 HB2 ALA A 65 1.238 10.230 -2.048 1.00 65.22 H new ATOM 0 HB3 ALA A 65 -0.533 10.057 -1.997 1.00 65.22 H new ATOM 1091 N LEU A 66 -2.244 12.549 -2.233 1.00 41.11 N ATOM 1092 CA LEU A 66 -3.436 13.088 -2.840 1.00 50.22 C ATOM 1093 C LEU A 66 -3.569 14.611 -2.667 1.00 32.03 C ATOM 1094 O LEU A 66 -4.163 15.279 -3.515 1.00 41.22 O ATOM 1095 CB LEU A 66 -4.687 12.343 -2.390 1.00 1.15 C ATOM 1096 CG LEU A 66 -4.931 10.936 -2.996 1.00 65.04 C ATOM 1097 CD1 LEU A 66 -5.194 11.026 -4.487 1.00 24.23 C ATOM 1098 CD2 LEU A 66 -3.785 9.964 -2.733 1.00 34.32 C ATOM 0 H LEU A 66 -2.377 12.124 -1.315 1.00 41.11 H new ATOM 0 HA LEU A 66 -3.331 12.923 -3.912 1.00 50.22 H new ATOM 0 HB2 LEU A 66 -4.648 12.241 -1.305 1.00 1.15 H new ATOM 0 HB3 LEU A 66 -5.552 12.965 -2.621 1.00 1.15 H new ATOM 0 HG LEU A 66 -5.813 10.541 -2.492 1.00 65.04 H new ATOM 0 HD11 LEU A 66 -5.362 10.026 -4.888 1.00 24.23 H new ATOM 0 HD12 LEU A 66 -6.076 11.641 -4.664 1.00 24.23 H new ATOM 0 HD13 LEU A 66 -4.333 11.475 -4.982 1.00 24.23 H new ATOM 0 HD21 LEU A 66 -4.017 8.998 -3.182 1.00 34.32 H new ATOM 0 HD22 LEU A 66 -2.867 10.357 -3.170 1.00 34.32 H new ATOM 0 HD23 LEU A 66 -3.651 9.841 -1.658 1.00 34.32 H new ATOM 1110 N ASN A 67 -3.014 15.163 -1.587 1.00 54.35 N ATOM 1111 CA ASN A 67 -3.045 16.631 -1.383 1.00 55.05 C ATOM 1112 C ASN A 67 -1.896 17.294 -2.127 1.00 63.12 C ATOM 1113 O ASN A 67 -1.795 18.523 -2.190 1.00 63.31 O ATOM 1114 CB ASN A 67 -3.011 17.035 0.106 1.00 4.22 C ATOM 1115 CG ASN A 67 -4.220 16.554 0.901 1.00 31.30 C ATOM 1116 OD1 ASN A 67 -5.327 16.383 0.360 1.00 42.11 O ATOM 1117 ND2 ASN A 67 -4.031 16.335 2.180 1.00 65.04 N ATOM 0 H ASN A 67 -2.545 14.638 -0.849 1.00 54.35 H new ATOM 0 HA ASN A 67 -3.996 16.979 -1.786 1.00 55.05 H new ATOM 0 HB2 ASN A 67 -2.105 16.634 0.561 1.00 4.22 H new ATOM 0 HB3 ASN A 67 -2.950 18.121 0.177 1.00 4.22 H new ATOM 0 HD21 ASN A 67 -4.805 16.015 2.762 1.00 65.04 H new ATOM 0 HD22 ASN A 67 -3.110 16.485 2.593 1.00 65.04 H new ATOM 1124 N LYS A 68 -1.012 16.463 -2.637 1.00 22.24 N ATOM 1125 CA LYS A 68 0.083 16.866 -3.489 1.00 11.13 C ATOM 1126 C LYS A 68 -0.453 17.524 -4.757 1.00 13.12 C ATOM 1127 O LYS A 68 -0.952 16.796 -5.650 1.00 37.51 O ATOM 1128 CB LYS A 68 0.908 15.643 -3.847 1.00 34.12 C ATOM 1129 CG LYS A 68 2.042 15.907 -4.806 1.00 72.31 C ATOM 1130 CD LYS A 68 2.728 14.621 -5.139 1.00 72.12 C ATOM 1131 CE LYS A 68 3.802 14.815 -6.183 1.00 51.04 C ATOM 1132 NZ LYS A 68 4.442 13.535 -6.549 1.00 55.00 N ATOM 1133 OXT LYS A 68 -0.365 18.756 -4.877 1.00 37.51 O ATOM 0 H LYS A 68 -1.038 15.458 -2.464 1.00 22.24 H new ATOM 0 HA LYS A 68 0.708 17.587 -2.962 1.00 11.13 H new ATOM 0 HB2 LYS A 68 1.317 15.216 -2.931 1.00 34.12 H new ATOM 0 HB3 LYS A 68 0.249 14.892 -4.282 1.00 34.12 H new ATOM 0 HG2 LYS A 68 1.662 16.374 -5.715 1.00 72.31 H new ATOM 0 HG3 LYS A 68 2.752 16.605 -4.362 1.00 72.31 H new ATOM 0 HD2 LYS A 68 3.170 14.200 -4.236 1.00 72.12 H new ATOM 0 HD3 LYS A 68 1.995 13.900 -5.501 1.00 72.12 H new ATOM 0 HE2 LYS A 68 3.368 15.273 -7.072 1.00 51.04 H new ATOM 0 HE3 LYS A 68 4.557 15.505 -5.806 1.00 51.04 H new ATOM 0 HZ1 LYS A 68 5.174 13.706 -7.268 1.00 55.00 H new ATOM 0 HZ2 LYS A 68 4.878 13.111 -5.705 1.00 55.00 H new ATOM 0 HZ3 LYS A 68 3.726 12.886 -6.932 1.00 55.00 H new