USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 499 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 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 64 THR OG1 : rot 79:sc= 0.207 USER MOD Single : A 14 SER OG : rot 23:sc= 0.193 USER MOD Single : A 16 ASN : amide:sc= -0.197 X(o=-0.2,f=-0.12) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -60:sc= 0.154 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -3.8! C(o=-3.8!,f=-8.3!) USER MOD Single : A 36 MET CE :methyl -155:sc= -0.0376 (180deg=-1.57) USER MOD Single : A 43 CYS SG : rot 180:sc= -0.0102 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 TYR OH : rot 180:sc=-0.00941 USER MOD Single : A 52 THR OG1 : rot 180:sc= -0.0979 USER MOD Single : A 63 MET CE :methyl 168:sc= -1.58 (180deg=-2.03) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 72 ASN : amide:sc= -0.0105 X(o=-0.011,f=-0.18) USER MOD Single : A 73 THR OG1 : rot -112:sc= 0.298 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot -116:sc= 1.58 USER MOD Single : A 78 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 82 THR OG1 : rot 10:sc= -0.0308 USER MOD Single : A 84 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 179 N SER A 14 -3.815 11.378 -7.813 1.00 72.32 N ATOM 180 CA SER A 14 -3.099 12.364 -7.036 1.00 55.13 C ATOM 181 C SER A 14 -1.908 11.607 -6.481 1.00 43.22 C ATOM 182 O SER A 14 -2.026 10.406 -6.244 1.00 31.35 O ATOM 183 CB SER A 14 -3.980 12.875 -5.878 1.00 73.40 C ATOM 184 OG SER A 14 -5.319 13.165 -6.278 1.00 14.11 O ATOM 0 HA SER A 14 -2.811 13.233 -7.628 1.00 55.13 H new ATOM 0 HB2 SER A 14 -3.998 12.127 -5.086 1.00 73.40 H new ATOM 0 HB3 SER A 14 -3.530 13.774 -5.457 1.00 73.40 H new ATOM 0 HG SER A 14 -5.534 12.662 -7.091 1.00 14.11 H new ATOM 189 N GLU A 15 -0.798 12.291 -6.208 1.00 3.25 N ATOM 190 CA GLU A 15 0.454 11.664 -5.790 1.00 14.24 C ATOM 191 C GLU A 15 0.386 11.169 -4.330 1.00 25.41 C ATOM 192 O GLU A 15 1.328 11.363 -3.562 1.00 4.44 O ATOM 193 CB GLU A 15 1.635 12.641 -5.972 1.00 42.24 C ATOM 194 CG GLU A 15 1.613 13.593 -7.175 1.00 24.05 C ATOM 195 CD GLU A 15 1.516 12.953 -8.558 1.00 74.21 C ATOM 196 OE1 GLU A 15 1.981 11.818 -8.778 1.00 4.11 O ATOM 197 OE2 GLU A 15 1.072 13.693 -9.468 1.00 72.41 O ATOM 0 H GLU A 15 -0.743 13.307 -6.272 1.00 3.25 H new ATOM 0 HA GLU A 15 0.613 10.794 -6.427 1.00 14.24 H new ATOM 0 HB2 GLU A 15 1.707 13.248 -5.069 1.00 42.24 H new ATOM 0 HB3 GLU A 15 2.549 12.050 -6.032 1.00 42.24 H new ATOM 0 HG2 GLU A 15 0.769 14.272 -7.055 1.00 24.05 H new ATOM 0 HG3 GLU A 15 2.518 14.200 -7.144 1.00 24.05 H new ATOM 202 N ASN A 16 -0.737 10.613 -3.867 1.00 4.55 N ATOM 203 CA ASN A 16 -0.904 10.040 -2.533 1.00 52.43 C ATOM 204 C ASN A 16 -1.685 8.717 -2.621 1.00 54.22 C ATOM 205 O ASN A 16 -2.380 8.351 -1.669 1.00 44.40 O ATOM 206 CB ASN A 16 -1.504 11.036 -1.496 1.00 43.32 C ATOM 207 CG ASN A 16 -1.341 12.541 -1.752 1.00 71.21 C ATOM 208 OD1 ASN A 16 -2.294 13.307 -1.744 1.00 32.02 O ATOM 209 ND2 ASN A 16 -0.136 13.042 -1.967 1.00 21.11 N ATOM 0 H ASN A 16 -1.583 10.548 -4.432 1.00 4.55 H new ATOM 0 HA ASN A 16 0.090 9.821 -2.144 1.00 52.43 H new ATOM 0 HB2 ASN A 16 -2.570 10.827 -1.413 1.00 43.32 H new ATOM 0 HB3 ASN A 16 -1.059 10.814 -0.526 1.00 43.32 H new ATOM 0 HD21 ASN A 16 -0.020 14.044 -2.121 1.00 21.11 H new ATOM 0 HD22 ASN A 16 0.677 12.427 -1.979 1.00 21.11 H new ATOM 215 N ARG A 17 -1.607 7.982 -3.742 1.00 31.44 N ATOM 216 CA ARG A 17 -2.434 6.793 -3.992 1.00 21.33 C ATOM 217 C ARG A 17 -1.607 5.580 -4.445 1.00 32.03 C ATOM 218 O ARG A 17 -0.540 5.764 -5.038 1.00 60.10 O ATOM 219 CB ARG A 17 -3.488 7.205 -5.023 1.00 64.10 C ATOM 220 CG ARG A 17 -4.637 6.197 -5.104 1.00 23.32 C ATOM 221 CD ARG A 17 -5.661 6.758 -6.069 1.00 62.11 C ATOM 222 NE ARG A 17 -6.938 6.031 -5.997 1.00 61.44 N ATOM 223 CZ ARG A 17 -7.498 5.288 -6.962 1.00 13.55 C ATOM 224 NH1 ARG A 17 -6.906 5.124 -8.139 1.00 1.24 N ATOM 225 NH2 ARG A 17 -8.684 4.724 -6.754 1.00 72.31 N ATOM 0 H ARG A 17 -0.964 8.198 -4.504 1.00 31.44 H new ATOM 0 HA ARG A 17 -2.910 6.460 -3.070 1.00 21.33 H new ATOM 0 HB2 ARG A 17 -3.885 8.186 -4.763 1.00 64.10 H new ATOM 0 HB3 ARG A 17 -3.019 7.300 -6.002 1.00 64.10 H new ATOM 0 HG2 ARG A 17 -4.275 5.228 -5.448 1.00 23.32 H new ATOM 0 HG3 ARG A 17 -5.081 6.040 -4.121 1.00 23.32 H new ATOM 0 HD2 ARG A 17 -5.830 7.812 -5.847 1.00 62.11 H new ATOM 0 HD3 ARG A 17 -5.270 6.705 -7.085 1.00 62.11 H new ATOM 0 HE ARG A 17 -7.452 6.100 -5.119 1.00 61.44 H new ATOM 0 HH11 ARG A 17 -6.006 5.568 -8.324 1.00 1.24 H new ATOM 0 HH12 ARG A 17 -7.351 4.554 -8.859 1.00 1.24 H new ATOM 0 HH21 ARG A 17 -9.163 4.858 -5.864 1.00 72.31 H new ATOM 0 HH22 ARG A 17 -9.115 4.158 -7.485 1.00 72.31 H new ATOM 236 N VAL A 18 -2.103 4.358 -4.218 1.00 42.21 N ATOM 237 CA VAL A 18 -1.377 3.099 -4.414 1.00 3.23 C ATOM 238 C VAL A 18 -2.285 1.978 -4.931 1.00 61.00 C ATOM 239 O VAL A 18 -3.515 2.066 -4.883 1.00 54.31 O ATOM 240 CB VAL A 18 -0.728 2.646 -3.084 1.00 20.04 C ATOM 241 CG1 VAL A 18 0.571 3.382 -2.829 1.00 4.25 C ATOM 242 CG2 VAL A 18 -1.645 2.817 -1.875 1.00 20.15 C ATOM 0 H VAL A 18 -3.055 4.214 -3.881 1.00 42.21 H new ATOM 0 HA VAL A 18 -0.611 3.289 -5.166 1.00 3.23 H new ATOM 0 HB VAL A 18 -0.534 1.580 -3.205 1.00 20.04 H new ATOM 0 HG11 VAL A 18 1.003 3.042 -1.888 1.00 4.25 H new ATOM 0 HG12 VAL A 18 1.269 3.181 -3.642 1.00 4.25 H new ATOM 0 HG13 VAL A 18 0.377 4.453 -2.774 1.00 4.25 H new ATOM 0 HG21 VAL A 18 -1.128 2.481 -0.976 1.00 20.15 H new ATOM 0 HG22 VAL A 18 -1.913 3.868 -1.768 1.00 20.15 H new ATOM 0 HG23 VAL A 18 -2.549 2.225 -2.017 1.00 20.15 H new ATOM 252 N VAL A 19 -1.659 0.879 -5.359 1.00 1.35 N ATOM 253 CA VAL A 19 -2.308 -0.344 -5.805 1.00 12.53 C ATOM 254 C VAL A 19 -1.515 -1.512 -5.193 1.00 21.22 C ATOM 255 O VAL A 19 -0.280 -1.476 -5.200 1.00 43.33 O ATOM 256 CB VAL A 19 -2.328 -0.383 -7.357 1.00 33.24 C ATOM 257 CG1 VAL A 19 -3.406 -1.323 -7.891 1.00 1.32 C ATOM 258 CG2 VAL A 19 -2.547 0.982 -8.044 1.00 35.05 C ATOM 0 H VAL A 19 -0.642 0.821 -5.404 1.00 1.35 H new ATOM 0 HA VAL A 19 -3.347 -0.406 -5.482 1.00 12.53 H new ATOM 0 HB VAL A 19 -1.326 -0.735 -7.603 1.00 33.24 H new ATOM 0 HG11 VAL A 19 -3.384 -1.320 -8.981 1.00 1.32 H new ATOM 0 HG12 VAL A 19 -3.220 -2.334 -7.528 1.00 1.32 H new ATOM 0 HG13 VAL A 19 -4.384 -0.988 -7.546 1.00 1.32 H new ATOM 0 HG21 VAL A 19 -2.545 0.849 -9.126 1.00 35.05 H new ATOM 0 HG22 VAL A 19 -3.505 1.397 -7.731 1.00 35.05 H new ATOM 0 HG23 VAL A 19 -1.746 1.665 -7.761 1.00 35.05 H new ATOM 268 N VAL A 20 -2.191 -2.533 -4.653 1.00 21.11 N ATOM 269 CA VAL A 20 -1.578 -3.760 -4.144 1.00 15.31 C ATOM 270 C VAL A 20 -1.856 -4.874 -5.160 1.00 0.12 C ATOM 271 O VAL A 20 -2.878 -4.828 -5.842 1.00 35.14 O ATOM 272 CB VAL A 20 -2.173 -4.063 -2.752 1.00 13.41 C ATOM 273 CG1 VAL A 20 -1.607 -5.360 -2.168 1.00 41.14 C ATOM 274 CG2 VAL A 20 -1.880 -2.916 -1.769 1.00 15.24 C ATOM 0 H VAL A 20 -3.206 -2.526 -4.557 1.00 21.11 H new ATOM 0 HA VAL A 20 -0.498 -3.668 -4.025 1.00 15.31 H new ATOM 0 HB VAL A 20 -3.249 -4.171 -2.887 1.00 13.41 H new ATOM 0 HG11 VAL A 20 -2.049 -5.541 -1.188 1.00 41.14 H new ATOM 0 HG12 VAL A 20 -1.844 -6.192 -2.832 1.00 41.14 H new ATOM 0 HG13 VAL A 20 -0.525 -5.272 -2.068 1.00 41.14 H new ATOM 0 HG21 VAL A 20 -2.309 -3.153 -0.795 1.00 15.24 H new ATOM 0 HG22 VAL A 20 -0.802 -2.789 -1.669 1.00 15.24 H new ATOM 0 HG23 VAL A 20 -2.321 -1.993 -2.145 1.00 15.24 H new ATOM 284 N SER A 21 -0.987 -5.882 -5.284 1.00 53.23 N ATOM 285 CA SER A 21 -1.219 -7.017 -6.175 1.00 73.31 C ATOM 286 C SER A 21 -0.541 -8.262 -5.610 1.00 44.40 C ATOM 287 O SER A 21 0.492 -8.135 -4.943 1.00 34.51 O ATOM 288 CB SER A 21 -0.695 -6.696 -7.582 1.00 22.31 C ATOM 289 OG SER A 21 0.462 -5.868 -7.566 1.00 60.12 O ATOM 0 H SER A 21 -0.107 -5.932 -4.771 1.00 53.23 H new ATOM 0 HA SER A 21 -2.289 -7.210 -6.247 1.00 73.31 H new ATOM 0 HB2 SER A 21 -0.462 -7.627 -8.099 1.00 22.31 H new ATOM 0 HB3 SER A 21 -1.481 -6.202 -8.153 1.00 22.31 H new ATOM 0 HG SER A 21 0.754 -5.696 -8.486 1.00 60.12 H new ATOM 294 N GLY A 22 -1.070 -9.444 -5.943 1.00 40.33 N ATOM 295 CA GLY A 22 -0.547 -10.748 -5.538 1.00 64.31 C ATOM 296 C GLY A 22 -1.379 -11.421 -4.439 1.00 24.34 C ATOM 297 O GLY A 22 -0.959 -12.433 -3.880 1.00 1.23 O ATOM 0 H GLY A 22 -1.905 -9.519 -6.524 1.00 40.33 H new ATOM 0 HA2 GLY A 22 -0.510 -11.403 -6.408 1.00 64.31 H new ATOM 0 HA3 GLY A 22 0.478 -10.627 -5.186 1.00 64.31 H new ATOM 301 N LEU A 23 -2.528 -10.835 -4.089 1.00 23.35 N ATOM 302 CA LEU A 23 -3.273 -11.144 -2.872 1.00 15.44 C ATOM 303 C LEU A 23 -3.843 -12.581 -2.856 1.00 14.01 C ATOM 304 O LEU A 23 -4.040 -13.187 -3.915 1.00 64.44 O ATOM 305 CB LEU A 23 -4.366 -10.072 -2.663 1.00 74.22 C ATOM 306 CG LEU A 23 -3.816 -8.782 -2.022 1.00 64.32 C ATOM 307 CD1 LEU A 23 -4.708 -7.590 -2.347 1.00 33.45 C ATOM 308 CD2 LEU A 23 -3.691 -8.898 -0.506 1.00 0.14 C ATOM 0 H LEU A 23 -2.973 -10.116 -4.660 1.00 23.35 H new ATOM 0 HA LEU A 23 -2.581 -11.115 -2.030 1.00 15.44 H new ATOM 0 HB2 LEU A 23 -4.821 -9.831 -3.623 1.00 74.22 H new ATOM 0 HB3 LEU A 23 -5.154 -10.480 -2.030 1.00 74.22 H new ATOM 0 HG LEU A 23 -2.822 -8.631 -2.443 1.00 64.32 H new ATOM 0 HD11 LEU A 23 -4.299 -6.692 -1.884 1.00 33.45 H new ATOM 0 HD12 LEU A 23 -4.752 -7.453 -3.427 1.00 33.45 H new ATOM 0 HD13 LEU A 23 -5.712 -7.771 -1.963 1.00 33.45 H new ATOM 0 HD21 LEU A 23 -3.300 -7.965 -0.101 1.00 0.14 H new ATOM 0 HD22 LEU A 23 -4.672 -9.098 -0.074 1.00 0.14 H new ATOM 0 HD23 LEU A 23 -3.012 -9.714 -0.258 1.00 0.14 H new ATOM 319 N PRO A 24 -4.102 -13.122 -1.653 1.00 44.21 N ATOM 320 CA PRO A 24 -4.555 -14.493 -1.418 1.00 64.52 C ATOM 321 C PRO A 24 -5.998 -14.745 -1.885 1.00 0.45 C ATOM 322 O PRO A 24 -6.689 -13.816 -2.291 1.00 61.32 O ATOM 323 CB PRO A 24 -4.407 -14.711 0.094 1.00 40.30 C ATOM 324 CG PRO A 24 -4.506 -13.319 0.684 1.00 35.35 C ATOM 325 CD PRO A 24 -3.884 -12.448 -0.383 1.00 60.40 C ATOM 0 HA PRO A 24 -3.961 -15.198 -1.999 1.00 64.52 H new ATOM 0 HB2 PRO A 24 -5.190 -15.363 0.480 1.00 40.30 H new ATOM 0 HB3 PRO A 24 -3.453 -15.179 0.337 1.00 40.30 H new ATOM 0 HG2 PRO A 24 -5.540 -13.038 0.881 1.00 35.35 H new ATOM 0 HG3 PRO A 24 -3.969 -13.243 1.630 1.00 35.35 H new ATOM 0 HD2 PRO A 24 -4.339 -11.457 -0.388 1.00 60.40 H new ATOM 0 HD3 PRO A 24 -2.819 -12.309 -0.197 1.00 60.40 H new ATOM 330 N PRO A 25 -6.497 -15.992 -1.802 1.00 51.34 N ATOM 331 CA PRO A 25 -7.893 -16.327 -2.069 1.00 32.13 C ATOM 332 C PRO A 25 -8.914 -15.706 -1.099 1.00 54.11 C ATOM 333 O PRO A 25 -10.109 -15.862 -1.349 1.00 62.13 O ATOM 334 CB PRO A 25 -7.953 -17.859 -2.003 1.00 51.21 C ATOM 335 CG PRO A 25 -6.786 -18.231 -1.099 1.00 53.30 C ATOM 336 CD PRO A 25 -5.746 -17.209 -1.525 1.00 42.32 C ATOM 0 HA PRO A 25 -8.179 -15.914 -3.036 1.00 32.13 H new ATOM 0 HB2 PRO A 25 -8.902 -18.205 -1.593 1.00 51.21 H new ATOM 0 HB3 PRO A 25 -7.851 -18.306 -2.992 1.00 51.21 H new ATOM 0 HG2 PRO A 25 -7.040 -18.144 -0.043 1.00 53.30 H new ATOM 0 HG3 PRO A 25 -6.449 -19.254 -1.263 1.00 53.30 H new ATOM 0 HD2 PRO A 25 -5.009 -17.046 -0.739 1.00 42.32 H new ATOM 0 HD3 PRO A 25 -5.202 -17.545 -2.408 1.00 42.32 H new ATOM 341 N SER A 26 -8.503 -15.053 -0.006 1.00 72.23 N ATOM 342 CA SER A 26 -9.408 -14.402 0.944 1.00 11.35 C ATOM 343 C SER A 26 -8.729 -13.176 1.572 1.00 53.02 C ATOM 344 O SER A 26 -8.598 -13.103 2.800 1.00 34.45 O ATOM 345 CB SER A 26 -9.852 -15.430 2.001 1.00 21.12 C ATOM 346 OG SER A 26 -10.807 -14.893 2.906 1.00 15.12 O ATOM 0 H SER A 26 -7.519 -14.961 0.246 1.00 72.23 H new ATOM 0 HA SER A 26 -10.298 -14.040 0.429 1.00 11.35 H new ATOM 0 HB2 SER A 26 -10.277 -16.301 1.502 1.00 21.12 H new ATOM 0 HB3 SER A 26 -8.981 -15.775 2.558 1.00 21.12 H new ATOM 0 HG SER A 26 -10.417 -14.127 3.376 1.00 15.12 H new ATOM 351 N GLY A 27 -8.272 -12.228 0.755 1.00 51.02 N ATOM 352 CA GLY A 27 -7.694 -10.978 1.215 1.00 41.30 C ATOM 353 C GLY A 27 -8.724 -9.874 1.165 1.00 74.11 C ATOM 354 O GLY A 27 -8.685 -9.039 0.264 1.00 15.35 O ATOM 0 H GLY A 27 -8.296 -12.314 -0.261 1.00 51.02 H new ATOM 0 HA2 GLY A 27 -7.324 -11.094 2.234 1.00 41.30 H new ATOM 0 HA3 GLY A 27 -6.838 -10.715 0.593 1.00 41.30 H new ATOM 358 N SER A 28 -9.611 -9.812 2.153 1.00 1.01 N ATOM 359 CA SER A 28 -10.683 -8.835 2.088 1.00 24.52 C ATOM 360 C SER A 28 -10.143 -7.429 2.394 1.00 44.42 C ATOM 361 O SER A 28 -9.143 -7.296 3.107 1.00 23.43 O ATOM 362 CB SER A 28 -11.801 -9.279 3.028 1.00 32.53 C ATOM 363 OG SER A 28 -12.188 -10.615 2.741 1.00 41.21 O ATOM 0 H SER A 28 -9.609 -10.407 2.981 1.00 1.01 H new ATOM 0 HA SER A 28 -11.101 -8.778 1.083 1.00 24.52 H new ATOM 0 HB2 SER A 28 -11.466 -9.205 4.063 1.00 32.53 H new ATOM 0 HB3 SER A 28 -12.659 -8.615 2.923 1.00 32.53 H new ATOM 0 HG SER A 28 -12.904 -10.887 3.352 1.00 41.21 H new ATOM 368 N TRP A 29 -10.801 -6.358 1.921 1.00 32.24 N ATOM 369 CA TRP A 29 -10.286 -4.991 2.123 1.00 14.03 C ATOM 370 C TRP A 29 -10.155 -4.636 3.604 1.00 3.25 C ATOM 371 O TRP A 29 -9.340 -3.793 3.979 1.00 75.10 O ATOM 372 CB TRP A 29 -11.119 -3.933 1.391 1.00 75.54 C ATOM 373 CG TRP A 29 -12.592 -3.879 1.652 1.00 42.22 C ATOM 374 CD1 TRP A 29 -13.539 -4.259 0.766 1.00 14.31 C ATOM 375 CD2 TRP A 29 -13.312 -3.441 2.850 1.00 53.02 C ATOM 376 NE1 TRP A 29 -14.786 -4.115 1.336 1.00 55.31 N ATOM 377 CE2 TRP A 29 -14.705 -3.665 2.637 1.00 51.03 C ATOM 378 CE3 TRP A 29 -12.940 -2.901 4.103 1.00 22.55 C ATOM 379 CZ2 TRP A 29 -15.668 -3.434 3.630 1.00 51.11 C ATOM 380 CZ3 TRP A 29 -13.897 -2.670 5.108 1.00 31.13 C ATOM 381 CH2 TRP A 29 -15.257 -2.942 4.879 1.00 13.44 C ATOM 0 H TRP A 29 -11.678 -6.408 1.403 1.00 32.24 H new ATOM 0 HA TRP A 29 -9.288 -4.986 1.685 1.00 14.03 H new ATOM 0 HB2 TRP A 29 -10.703 -2.956 1.635 1.00 75.54 H new ATOM 0 HB3 TRP A 29 -10.977 -4.081 0.321 1.00 75.54 H new ATOM 0 HD1 TRP A 29 -13.348 -4.620 -0.234 1.00 14.31 H new ATOM 0 HE1 TRP A 29 -15.662 -4.317 0.854 1.00 55.31 H new ATOM 0 HE3 TRP A 29 -11.904 -2.662 4.292 1.00 22.55 H new ATOM 0 HZ2 TRP A 29 -16.712 -3.632 3.436 1.00 51.11 H new ATOM 0 HZ3 TRP A 29 -13.584 -2.280 6.065 1.00 31.13 H new ATOM 0 HH2 TRP A 29 -15.983 -2.773 5.661 1.00 13.44 H new ATOM 391 N GLN A 30 -10.953 -5.297 4.441 1.00 75.41 N ATOM 392 CA GLN A 30 -10.935 -5.189 5.881 1.00 12.32 C ATOM 393 C GLN A 30 -9.553 -5.585 6.408 1.00 60.53 C ATOM 394 O GLN A 30 -8.977 -4.854 7.216 1.00 64.43 O ATOM 395 CB GLN A 30 -12.072 -6.077 6.408 1.00 72.10 C ATOM 396 CG GLN A 30 -12.558 -5.681 7.800 1.00 0.14 C ATOM 397 CD GLN A 30 -13.838 -6.444 8.144 1.00 32.54 C ATOM 398 OE1 GLN A 30 -13.834 -7.666 8.272 1.00 15.01 O ATOM 399 NE2 GLN A 30 -14.964 -5.758 8.274 1.00 3.24 N ATOM 0 H GLN A 30 -11.660 -5.952 4.107 1.00 75.41 H new ATOM 0 HA GLN A 30 -11.103 -4.169 6.228 1.00 12.32 H new ATOM 0 HB2 GLN A 30 -12.910 -6.032 5.713 1.00 72.10 H new ATOM 0 HB3 GLN A 30 -11.733 -7.113 6.431 1.00 72.10 H new ATOM 0 HG2 GLN A 30 -11.786 -5.897 8.539 1.00 0.14 H new ATOM 0 HG3 GLN A 30 -12.743 -4.608 7.838 1.00 0.14 H new ATOM 0 HE21 GLN A 30 -14.959 -4.744 8.166 1.00 3.24 H new ATOM 0 HE22 GLN A 30 -15.836 -6.244 8.482 1.00 3.24 H new ATOM 406 N ASP A 31 -9.001 -6.697 5.913 1.00 41.11 N ATOM 407 CA ASP A 31 -7.663 -7.170 6.260 1.00 41.22 C ATOM 408 C ASP A 31 -6.626 -6.244 5.626 1.00 32.44 C ATOM 409 O ASP A 31 -5.640 -5.909 6.278 1.00 11.05 O ATOM 410 CB ASP A 31 -7.452 -8.656 5.867 1.00 34.55 C ATOM 411 CG ASP A 31 -8.099 -9.638 6.847 1.00 42.12 C ATOM 412 OD1 ASP A 31 -8.938 -9.223 7.687 1.00 0.11 O ATOM 413 OD2 ASP A 31 -7.867 -10.854 6.717 1.00 63.40 O ATOM 0 H ASP A 31 -9.483 -7.302 5.248 1.00 41.11 H new ATOM 0 HA ASP A 31 -7.542 -7.137 7.343 1.00 41.22 H new ATOM 0 HB2 ASP A 31 -7.863 -8.823 4.871 1.00 34.55 H new ATOM 0 HB3 ASP A 31 -6.383 -8.861 5.810 1.00 34.55 H new ATOM 417 N LEU A 32 -6.864 -5.746 4.402 1.00 21.45 N ATOM 418 CA LEU A 32 -5.956 -4.810 3.732 1.00 20.22 C ATOM 419 C LEU A 32 -5.720 -3.566 4.584 1.00 60.44 C ATOM 420 O LEU A 32 -4.572 -3.179 4.786 1.00 1.01 O ATOM 421 CB LEU A 32 -6.484 -4.376 2.348 1.00 62.40 C ATOM 422 CG LEU A 32 -5.466 -4.118 1.222 1.00 0.32 C ATOM 423 CD1 LEU A 32 -4.742 -2.793 1.455 1.00 31.53 C ATOM 424 CD2 LEU A 32 -4.483 -5.262 0.959 1.00 11.21 C ATOM 0 H LEU A 32 -7.690 -5.982 3.853 1.00 21.45 H new ATOM 0 HA LEU A 32 -5.016 -5.344 3.594 1.00 20.22 H new ATOM 0 HB2 LEU A 32 -7.175 -5.144 2.001 1.00 62.40 H new ATOM 0 HB3 LEU A 32 -7.065 -3.464 2.486 1.00 62.40 H new ATOM 0 HG LEU A 32 -6.052 -4.057 0.305 1.00 0.32 H new ATOM 0 HD11 LEU A 32 -4.025 -2.624 0.651 1.00 31.53 H new ATOM 0 HD12 LEU A 32 -5.468 -1.980 1.471 1.00 31.53 H new ATOM 0 HD13 LEU A 32 -4.216 -2.829 2.409 1.00 31.53 H new ATOM 0 HD21 LEU A 32 -3.809 -4.983 0.149 1.00 11.21 H new ATOM 0 HD22 LEU A 32 -3.904 -5.459 1.861 1.00 11.21 H new ATOM 0 HD23 LEU A 32 -5.035 -6.159 0.679 1.00 11.21 H new ATOM 435 N LYS A 33 -6.782 -2.902 5.042 1.00 52.01 N ATOM 436 CA LYS A 33 -6.660 -1.637 5.766 1.00 72.32 C ATOM 437 C LYS A 33 -5.869 -1.870 7.053 1.00 4.45 C ATOM 438 O LYS A 33 -4.983 -1.078 7.378 1.00 54.30 O ATOM 439 CB LYS A 33 -8.070 -1.063 5.992 1.00 44.13 C ATOM 440 CG LYS A 33 -8.119 0.466 6.174 1.00 11.35 C ATOM 441 CD LYS A 33 -9.596 0.909 6.118 1.00 15.44 C ATOM 442 CE LYS A 33 -9.812 2.427 6.089 1.00 35.52 C ATOM 443 NZ LYS A 33 -9.508 3.067 7.382 1.00 64.23 N ATOM 0 H LYS A 33 -7.743 -3.223 4.923 1.00 52.01 H new ATOM 0 HA LYS A 33 -6.103 -0.893 5.196 1.00 72.32 H new ATOM 0 HB2 LYS A 33 -8.699 -1.335 5.144 1.00 44.13 H new ATOM 0 HB3 LYS A 33 -8.503 -1.535 6.874 1.00 44.13 H new ATOM 0 HG2 LYS A 33 -7.672 0.750 7.127 1.00 11.35 H new ATOM 0 HG3 LYS A 33 -7.543 0.961 5.392 1.00 11.35 H new ATOM 0 HD2 LYS A 33 -10.058 0.474 5.232 1.00 15.44 H new ATOM 0 HD3 LYS A 33 -10.117 0.499 6.983 1.00 15.44 H new ATOM 0 HE2 LYS A 33 -9.183 2.865 5.314 1.00 35.52 H new ATOM 0 HE3 LYS A 33 -10.846 2.638 5.817 1.00 35.52 H new ATOM 0 HZ1 LYS A 33 -9.670 4.092 7.309 1.00 64.23 H new ATOM 0 HZ2 LYS A 33 -10.125 2.671 8.119 1.00 64.23 H new ATOM 0 HZ3 LYS A 33 -8.514 2.891 7.631 1.00 64.23 H new ATOM 453 N ASP A 34 -6.121 -3.001 7.719 1.00 14.31 N ATOM 454 CA ASP A 34 -5.410 -3.463 8.911 1.00 41.20 C ATOM 455 C ASP A 34 -3.955 -3.853 8.601 1.00 5.01 C ATOM 456 O ASP A 34 -3.143 -3.950 9.527 1.00 4.24 O ATOM 457 CB ASP A 34 -6.173 -4.658 9.527 1.00 33.22 C ATOM 458 CG ASP A 34 -6.548 -4.441 10.996 1.00 11.33 C ATOM 459 OD1 ASP A 34 -5.657 -4.472 11.871 1.00 30.24 O ATOM 460 OD2 ASP A 34 -7.764 -4.333 11.301 1.00 54.00 O ATOM 0 H ASP A 34 -6.857 -3.645 7.429 1.00 14.31 H new ATOM 0 HA ASP A 34 -5.371 -2.641 9.626 1.00 41.20 H new ATOM 0 HB2 ASP A 34 -7.080 -4.838 8.950 1.00 33.22 H new ATOM 0 HB3 ASP A 34 -5.559 -5.555 9.444 1.00 33.22 H new ATOM 464 N HIS A 35 -3.597 -4.081 7.324 1.00 50.32 N ATOM 465 CA HIS A 35 -2.266 -4.575 6.967 1.00 53.13 C ATOM 466 C HIS A 35 -1.434 -3.312 6.713 1.00 54.31 C ATOM 467 O HIS A 35 -0.264 -3.244 7.096 1.00 63.10 O ATOM 468 CB HIS A 35 -2.226 -5.414 5.643 1.00 53.03 C ATOM 469 CG HIS A 35 -1.742 -4.794 4.356 1.00 11.12 C ATOM 470 ND1 HIS A 35 -2.458 -4.375 3.275 1.00 14.02 N ATOM 471 CD2 HIS A 35 -0.420 -4.737 4.002 1.00 74.53 C ATOM 472 CE1 HIS A 35 -1.596 -4.024 2.304 1.00 4.01 C ATOM 473 NE2 HIS A 35 -0.336 -4.243 2.702 1.00 13.03 N ATOM 0 H HIS A 35 -4.215 -3.929 6.527 1.00 50.32 H new ATOM 0 HA HIS A 35 -1.911 -5.227 7.765 1.00 53.13 H new ATOM 0 HB2 HIS A 35 -1.601 -6.286 5.834 1.00 53.03 H new ATOM 0 HB3 HIS A 35 -3.237 -5.779 5.463 1.00 53.03 H new ATOM 0 HD2 HIS A 35 0.414 -5.026 4.624 1.00 74.53 H new ATOM 0 HE1 HIS A 35 -1.879 -3.623 1.342 1.00 4.01 H new ATOM 0 HE2 HIS A 35 0.514 -4.081 2.162 1.00 13.03 H new ATOM 480 N MET A 36 -2.014 -2.355 5.971 1.00 10.45 N ATOM 481 CA MET A 36 -1.252 -1.441 5.130 1.00 62.13 C ATOM 482 C MET A 36 -0.677 -0.260 5.927 1.00 25.52 C ATOM 483 O MET A 36 0.267 0.397 5.490 1.00 24.24 O ATOM 484 CB MET A 36 -2.121 -1.038 3.918 1.00 63.44 C ATOM 485 CG MET A 36 -1.280 -0.306 2.866 1.00 61.40 C ATOM 486 SD MET A 36 -1.942 -0.504 1.192 1.00 62.11 S ATOM 487 CE MET A 36 -0.506 -0.139 0.161 1.00 42.42 C ATOM 0 H MET A 36 -3.022 -2.200 5.943 1.00 10.45 H new ATOM 0 HA MET A 36 -0.365 -1.942 4.742 1.00 62.13 H new ATOM 0 HB2 MET A 36 -2.572 -1.927 3.476 1.00 63.44 H new ATOM 0 HB3 MET A 36 -2.938 -0.397 4.248 1.00 63.44 H new ATOM 0 HG2 MET A 36 -1.237 0.755 3.113 1.00 61.40 H new ATOM 0 HG3 MET A 36 -0.257 -0.682 2.896 1.00 61.40 H new ATOM 0 HE1 MET A 36 -0.839 0.209 -0.817 1.00 42.42 H new ATOM 0 HE2 MET A 36 0.096 0.636 0.636 1.00 42.42 H new ATOM 0 HE3 MET A 36 0.094 -1.041 0.040 1.00 42.42 H new ATOM 495 N ARG A 37 -1.183 -0.082 7.151 1.00 34.53 N ATOM 496 CA ARG A 37 -0.802 0.850 8.220 1.00 73.20 C ATOM 497 C ARG A 37 0.686 0.871 8.613 1.00 45.12 C ATOM 498 O ARG A 37 1.083 1.587 9.533 1.00 62.41 O ATOM 499 CB ARG A 37 -1.703 0.530 9.437 1.00 10.21 C ATOM 500 CG ARG A 37 -1.860 -0.967 9.811 1.00 63.40 C ATOM 501 CD ARG A 37 -0.581 -1.655 10.293 1.00 52.11 C ATOM 502 NE ARG A 37 -0.061 -0.980 11.497 1.00 64.11 N ATOM 503 CZ ARG A 37 1.220 -0.732 11.790 1.00 53.02 C ATOM 504 NH1 ARG A 37 2.206 -1.397 11.194 1.00 51.00 N ATOM 505 NH2 ARG A 37 1.514 0.200 12.683 1.00 53.04 N ATOM 0 H ARG A 37 -1.967 -0.660 7.454 1.00 34.53 H new ATOM 0 HA ARG A 37 -0.955 1.859 7.838 1.00 73.20 H new ATOM 0 HB2 ARG A 37 -1.305 1.058 10.304 1.00 10.21 H new ATOM 0 HB3 ARG A 37 -2.695 0.938 9.243 1.00 10.21 H new ATOM 0 HG2 ARG A 37 -2.616 -1.053 10.591 1.00 63.40 H new ATOM 0 HG3 ARG A 37 -2.237 -1.505 8.941 1.00 63.40 H new ATOM 0 HD2 ARG A 37 -0.784 -2.703 10.514 1.00 52.11 H new ATOM 0 HD3 ARG A 37 0.170 -1.636 9.504 1.00 52.11 H new ATOM 0 HE ARG A 37 -0.753 -0.669 12.179 1.00 64.11 H new ATOM 0 HH11 ARG A 37 1.992 -2.112 10.499 1.00 51.00 H new ATOM 0 HH12 ARG A 37 3.176 -1.192 11.432 1.00 51.00 H new ATOM 0 HH21 ARG A 37 0.766 0.722 13.141 1.00 53.04 H new ATOM 0 HH22 ARG A 37 2.488 0.396 12.913 1.00 53.04 H new ATOM 516 N GLU A 38 1.520 0.046 7.986 1.00 1.21 N ATOM 517 CA GLU A 38 2.951 -0.037 8.238 1.00 70.10 C ATOM 518 C GLU A 38 3.733 1.050 7.504 1.00 43.04 C ATOM 519 O GLU A 38 4.895 1.289 7.821 1.00 62.44 O ATOM 520 CB GLU A 38 3.409 -1.434 7.793 1.00 14.14 C ATOM 521 CG GLU A 38 4.661 -1.907 8.545 1.00 33.13 C ATOM 522 CD GLU A 38 4.897 -3.421 8.469 1.00 62.34 C ATOM 523 OE1 GLU A 38 3.982 -4.178 8.067 1.00 43.40 O ATOM 524 OE2 GLU A 38 5.974 -3.881 8.922 1.00 50.14 O ATOM 0 H GLU A 38 1.205 -0.604 7.265 1.00 1.21 H new ATOM 0 HA GLU A 38 3.145 0.121 9.299 1.00 70.10 H new ATOM 0 HB2 GLU A 38 2.601 -2.147 7.955 1.00 14.14 H new ATOM 0 HB3 GLU A 38 3.614 -1.422 6.723 1.00 14.14 H new ATOM 0 HG2 GLU A 38 5.532 -1.393 8.140 1.00 33.13 H new ATOM 0 HG3 GLU A 38 4.576 -1.614 9.592 1.00 33.13 H new ATOM 529 N ALA A 39 3.114 1.691 6.512 1.00 44.24 N ATOM 530 CA ALA A 39 3.772 2.684 5.679 1.00 14.14 C ATOM 531 C ALA A 39 3.588 4.117 6.193 1.00 1.33 C ATOM 532 O ALA A 39 4.043 5.054 5.539 1.00 44.31 O ATOM 533 CB ALA A 39 3.239 2.562 4.257 1.00 14.21 C ATOM 0 H ALA A 39 2.137 1.531 6.267 1.00 44.24 H new ATOM 0 HA ALA A 39 4.843 2.485 5.708 1.00 14.14 H new ATOM 0 HB1 ALA A 39 3.725 3.302 3.621 1.00 14.21 H new ATOM 0 HB2 ALA A 39 3.447 1.563 3.875 1.00 14.21 H new ATOM 0 HB3 ALA A 39 2.163 2.734 4.256 1.00 14.21 H new ATOM 539 N GLY A 40 2.906 4.304 7.321 1.00 43.20 N ATOM 540 CA GLY A 40 2.271 5.566 7.649 1.00 50.33 C ATOM 541 C GLY A 40 0.772 5.413 7.421 1.00 45.11 C ATOM 542 O GLY A 40 0.248 4.293 7.426 1.00 74.13 O ATOM 0 H GLY A 40 2.782 3.581 8.030 1.00 43.20 H new ATOM 0 HA2 GLY A 40 2.473 5.836 8.686 1.00 50.33 H new ATOM 0 HA3 GLY A 40 2.671 6.367 7.027 1.00 50.33 H new ATOM 546 N ASP A 41 0.081 6.541 7.292 1.00 72.24 N ATOM 547 CA ASP A 41 -1.372 6.585 7.378 1.00 63.41 C ATOM 548 C ASP A 41 -2.011 6.141 6.066 1.00 42.33 C ATOM 549 O ASP A 41 -1.526 6.483 4.982 1.00 5.43 O ATOM 550 CB ASP A 41 -1.846 8.004 7.728 1.00 64.14 C ATOM 551 CG ASP A 41 -1.863 8.289 9.227 1.00 34.54 C ATOM 552 OD1 ASP A 41 -1.099 7.663 9.994 1.00 63.10 O ATOM 553 OD2 ASP A 41 -2.649 9.184 9.622 1.00 70.50 O ATOM 0 H ASP A 41 0.514 7.449 7.125 1.00 72.24 H new ATOM 0 HA ASP A 41 -1.680 5.898 8.166 1.00 63.41 H new ATOM 0 HB2 ASP A 41 -1.195 8.727 7.236 1.00 64.14 H new ATOM 0 HB3 ASP A 41 -2.848 8.153 7.327 1.00 64.14 H new ATOM 557 N VAL A 42 -3.158 5.466 6.153 1.00 22.45 N ATOM 558 CA VAL A 42 -3.925 4.978 5.018 1.00 62.43 C ATOM 559 C VAL A 42 -5.358 5.443 5.267 1.00 72.34 C ATOM 560 O VAL A 42 -5.871 5.261 6.370 1.00 1.05 O ATOM 561 CB VAL A 42 -3.795 3.444 4.923 1.00 42.34 C ATOM 562 CG1 VAL A 42 -4.414 2.931 3.622 1.00 33.43 C ATOM 563 CG2 VAL A 42 -2.338 2.957 4.998 1.00 22.21 C ATOM 0 H VAL A 42 -3.589 5.239 7.049 1.00 22.45 H new ATOM 0 HA VAL A 42 -3.571 5.362 4.062 1.00 62.43 H new ATOM 0 HB VAL A 42 -4.329 3.045 5.785 1.00 42.34 H new ATOM 0 HG11 VAL A 42 -4.312 1.847 3.573 1.00 33.43 H new ATOM 0 HG12 VAL A 42 -5.470 3.198 3.592 1.00 33.43 H new ATOM 0 HG13 VAL A 42 -3.901 3.382 2.772 1.00 33.43 H new ATOM 0 HG21 VAL A 42 -2.314 1.870 4.926 1.00 22.21 H new ATOM 0 HG22 VAL A 42 -1.767 3.388 4.175 1.00 22.21 H new ATOM 0 HG23 VAL A 42 -1.899 3.267 5.946 1.00 22.21 H new ATOM 573 N CYS A 43 -6.010 6.055 4.279 1.00 33.34 N ATOM 574 CA CYS A 43 -7.266 6.773 4.478 1.00 21.44 C ATOM 575 C CYS A 43 -8.436 6.147 3.707 1.00 14.05 C ATOM 576 O CYS A 43 -9.520 6.725 3.687 1.00 22.55 O ATOM 577 CB CYS A 43 -7.047 8.255 4.138 1.00 50.13 C ATOM 578 SG CYS A 43 -8.236 9.284 5.044 1.00 70.44 S ATOM 0 H CYS A 43 -5.679 6.066 3.314 1.00 33.34 H new ATOM 0 HA CYS A 43 -7.558 6.694 5.525 1.00 21.44 H new ATOM 0 HB2 CYS A 43 -6.029 8.549 4.395 1.00 50.13 H new ATOM 0 HB3 CYS A 43 -7.162 8.411 3.065 1.00 50.13 H new ATOM 0 HG CYS A 43 -8.040 10.535 4.750 1.00 70.44 H new ATOM 583 N TYR A 44 -8.238 5.000 3.057 1.00 73.10 N ATOM 584 CA TYR A 44 -9.216 4.286 2.239 1.00 15.04 C ATOM 585 C TYR A 44 -8.691 2.861 2.069 1.00 72.20 C ATOM 586 O TYR A 44 -7.482 2.660 2.173 1.00 31.54 O ATOM 587 CB TYR A 44 -9.266 4.996 0.878 1.00 52.34 C ATOM 588 CG TYR A 44 -10.125 4.381 -0.210 1.00 21.35 C ATOM 589 CD1 TYR A 44 -11.472 4.761 -0.356 1.00 23.33 C ATOM 590 CD2 TYR A 44 -9.545 3.494 -1.136 1.00 22.55 C ATOM 591 CE1 TYR A 44 -12.233 4.258 -1.427 1.00 63.24 C ATOM 592 CE2 TYR A 44 -10.296 2.984 -2.208 1.00 20.23 C ATOM 593 CZ TYR A 44 -11.644 3.375 -2.361 1.00 44.02 C ATOM 594 OH TYR A 44 -12.379 2.925 -3.414 1.00 54.30 O ATOM 0 H TYR A 44 -7.340 4.518 3.090 1.00 73.10 H new ATOM 0 HA TYR A 44 -10.211 4.267 2.683 1.00 15.04 H new ATOM 0 HB2 TYR A 44 -9.615 6.015 1.045 1.00 52.34 H new ATOM 0 HB3 TYR A 44 -8.246 5.067 0.500 1.00 52.34 H new ATOM 0 HD1 TYR A 44 -11.922 5.439 0.354 1.00 23.33 H new ATOM 0 HD2 TYR A 44 -8.511 3.202 -1.021 1.00 22.55 H new ATOM 0 HE1 TYR A 44 -13.268 4.547 -1.536 1.00 63.24 H new ATOM 0 HE2 TYR A 44 -9.846 2.298 -2.910 1.00 20.23 H new ATOM 0 HH TYR A 44 -11.831 2.328 -3.964 1.00 54.30 H new ATOM 603 N ALA A 45 -9.537 1.882 1.759 1.00 72.20 N ATOM 604 CA ALA A 45 -9.130 0.580 1.244 1.00 73.31 C ATOM 605 C ALA A 45 -10.209 0.082 0.287 1.00 42.43 C ATOM 606 O ALA A 45 -11.389 0.367 0.498 1.00 34.54 O ATOM 607 CB ALA A 45 -8.961 -0.412 2.402 1.00 3.01 C ATOM 0 H ALA A 45 -10.548 1.975 1.862 1.00 72.20 H new ATOM 0 HA ALA A 45 -8.177 0.667 0.721 1.00 73.31 H new ATOM 0 HB1 ALA A 45 -8.657 -1.382 2.009 1.00 3.01 H new ATOM 0 HB2 ALA A 45 -8.199 -0.044 3.088 1.00 3.01 H new ATOM 0 HB3 ALA A 45 -9.907 -0.516 2.933 1.00 3.01 H new ATOM 613 N ASP A 46 -9.835 -0.709 -0.721 1.00 54.20 N ATOM 614 CA ASP A 46 -10.794 -1.455 -1.525 1.00 23.14 C ATOM 615 C ASP A 46 -10.114 -2.632 -2.224 1.00 53.23 C ATOM 616 O ASP A 46 -9.085 -2.452 -2.882 1.00 64.32 O ATOM 617 CB ASP A 46 -11.442 -0.526 -2.568 1.00 40.10 C ATOM 618 CG ASP A 46 -12.835 -0.998 -3.010 1.00 3.21 C ATOM 619 OD1 ASP A 46 -13.446 -1.856 -2.325 1.00 61.52 O ATOM 620 OD2 ASP A 46 -13.354 -0.414 -3.992 1.00 55.44 O ATOM 0 H ASP A 46 -8.863 -0.847 -0.999 1.00 54.20 H new ATOM 0 HA ASP A 46 -11.567 -1.847 -0.864 1.00 23.14 H new ATOM 0 HB2 ASP A 46 -11.520 0.479 -2.153 1.00 40.10 H new ATOM 0 HB3 ASP A 46 -10.793 -0.461 -3.441 1.00 40.10 H new ATOM 624 N VAL A 47 -10.693 -3.825 -2.099 1.00 0.04 N ATOM 625 CA VAL A 47 -10.296 -5.049 -2.779 1.00 33.32 C ATOM 626 C VAL A 47 -11.580 -5.582 -3.407 1.00 73.43 C ATOM 627 O VAL A 47 -12.528 -5.919 -2.690 1.00 31.43 O ATOM 628 CB VAL A 47 -9.590 -6.080 -1.853 1.00 33.41 C ATOM 629 CG1 VAL A 47 -9.470 -7.448 -2.568 1.00 4.14 C ATOM 630 CG2 VAL A 47 -8.207 -5.557 -1.387 1.00 32.24 C ATOM 0 H VAL A 47 -11.496 -3.967 -1.486 1.00 0.04 H new ATOM 0 HA VAL A 47 -9.533 -4.851 -3.531 1.00 33.32 H new ATOM 0 HB VAL A 47 -10.199 -6.218 -0.960 1.00 33.41 H new ATOM 0 HG11 VAL A 47 -8.974 -8.161 -1.909 1.00 4.14 H new ATOM 0 HG12 VAL A 47 -10.465 -7.816 -2.818 1.00 4.14 H new ATOM 0 HG13 VAL A 47 -8.886 -7.331 -3.481 1.00 4.14 H new ATOM 0 HG21 VAL A 47 -7.736 -6.298 -0.741 1.00 32.24 H new ATOM 0 HG22 VAL A 47 -7.574 -5.379 -2.256 1.00 32.24 H new ATOM 0 HG23 VAL A 47 -8.337 -4.626 -0.836 1.00 32.24 H new ATOM 640 N TYR A 48 -11.634 -5.609 -4.737 1.00 40.12 N ATOM 641 CA TYR A 48 -12.578 -6.409 -5.497 1.00 74.41 C ATOM 642 C TYR A 48 -12.110 -7.854 -5.509 1.00 55.42 C ATOM 643 O TYR A 48 -10.908 -8.112 -5.479 1.00 63.54 O ATOM 644 CB TYR A 48 -12.660 -5.924 -6.954 1.00 62.31 C ATOM 645 CG TYR A 48 -11.339 -5.641 -7.656 1.00 14.45 C ATOM 646 CD1 TYR A 48 -10.511 -6.681 -8.127 1.00 23.31 C ATOM 647 CD2 TYR A 48 -10.890 -4.309 -7.732 1.00 72.21 C ATOM 648 CE1 TYR A 48 -9.284 -6.363 -8.748 1.00 61.24 C ATOM 649 CE2 TYR A 48 -9.598 -4.008 -8.196 1.00 32.13 C ATOM 650 CZ TYR A 48 -8.808 -5.032 -8.750 1.00 34.22 C ATOM 651 OH TYR A 48 -7.583 -4.756 -9.275 1.00 62.52 O ATOM 0 H TYR A 48 -11.006 -5.061 -5.325 1.00 40.12 H new ATOM 0 HA TYR A 48 -13.558 -6.317 -5.029 1.00 74.41 H new ATOM 0 HB2 TYR A 48 -13.199 -6.674 -7.533 1.00 62.31 H new ATOM 0 HB3 TYR A 48 -13.259 -5.014 -6.976 1.00 62.31 H new ATOM 0 HD1 TYR A 48 -10.813 -7.712 -8.014 1.00 23.31 H new ATOM 0 HD2 TYR A 48 -11.547 -3.507 -7.430 1.00 72.21 H new ATOM 0 HE1 TYR A 48 -8.706 -7.141 -9.224 1.00 61.24 H new ATOM 0 HE2 TYR A 48 -9.215 -3.000 -8.128 1.00 32.13 H new ATOM 0 HH TYR A 48 -7.404 -3.795 -9.201 1.00 62.52 H new ATOM 660 N ARG A 49 -13.065 -8.765 -5.665 1.00 11.21 N ATOM 661 CA ARG A 49 -12.987 -10.180 -5.949 1.00 63.15 C ATOM 662 C ARG A 49 -11.908 -10.842 -5.112 1.00 74.43 C ATOM 663 O ARG A 49 -12.213 -11.282 -4.011 1.00 61.41 O ATOM 664 CB ARG A 49 -12.909 -10.427 -7.463 1.00 22.24 C ATOM 665 CG ARG A 49 -12.873 -11.936 -7.695 1.00 2.00 C ATOM 666 CD ARG A 49 -13.023 -12.312 -9.170 1.00 21.40 C ATOM 667 NE ARG A 49 -11.877 -11.840 -9.954 1.00 52.13 N ATOM 668 CZ ARG A 49 -11.535 -12.210 -11.188 1.00 3.01 C ATOM 669 NH1 ARG A 49 -12.318 -13.025 -11.898 1.00 43.12 N ATOM 670 NH2 ARG A 49 -10.388 -11.742 -11.666 1.00 60.44 N ATOM 0 H ARG A 49 -14.041 -8.480 -5.582 1.00 11.21 H new ATOM 0 HA ARG A 49 -13.907 -10.676 -5.640 1.00 63.15 H new ATOM 0 HB2 ARG A 49 -13.769 -9.985 -7.966 1.00 22.24 H new ATOM 0 HB3 ARG A 49 -12.019 -9.956 -7.880 1.00 22.24 H new ATOM 0 HG2 ARG A 49 -11.932 -12.335 -7.317 1.00 2.00 H new ATOM 0 HG3 ARG A 49 -13.672 -12.406 -7.122 1.00 2.00 H new ATOM 0 HD2 ARG A 49 -13.112 -13.394 -9.265 1.00 21.40 H new ATOM 0 HD3 ARG A 49 -13.942 -11.880 -9.567 1.00 21.40 H new ATOM 0 HE ARG A 49 -11.274 -11.151 -9.504 1.00 52.13 H new ATOM 0 HH11 ARG A 49 -13.189 -13.372 -11.497 1.00 43.12 H new ATOM 0 HH12 ARG A 49 -12.045 -13.301 -12.841 1.00 43.12 H new ATOM 0 HH21 ARG A 49 -9.810 -11.127 -11.094 1.00 60.44 H new ATOM 0 HH22 ARG A 49 -10.085 -11.998 -12.606 1.00 60.44 H new ATOM 681 N ASP A 50 -10.672 -10.823 -5.621 1.00 32.53 N ATOM 682 CA ASP A 50 -9.430 -10.910 -4.870 1.00 62.13 C ATOM 683 C ASP A 50 -8.219 -10.881 -5.799 1.00 31.25 C ATOM 684 O ASP A 50 -8.383 -10.755 -7.019 1.00 71.50 O ATOM 685 CB ASP A 50 -9.349 -12.166 -3.969 1.00 71.14 C ATOM 686 CG ASP A 50 -9.032 -11.767 -2.535 1.00 21.13 C ATOM 687 OD1 ASP A 50 -8.029 -11.045 -2.355 1.00 32.42 O ATOM 688 OD2 ASP A 50 -9.821 -12.166 -1.637 1.00 41.30 O ATOM 0 H ASP A 50 -10.510 -10.742 -6.625 1.00 32.53 H new ATOM 0 HA ASP A 50 -9.420 -10.034 -4.221 1.00 62.13 H new ATOM 0 HB2 ASP A 50 -10.294 -12.708 -4.003 1.00 71.14 H new ATOM 0 HB3 ASP A 50 -8.581 -12.842 -4.344 1.00 71.14 H new ATOM 692 N GLY A 51 -7.008 -10.914 -5.246 1.00 41.14 N ATOM 693 CA GLY A 51 -5.749 -10.979 -5.991 1.00 13.45 C ATOM 694 C GLY A 51 -5.060 -9.623 -6.180 1.00 64.14 C ATOM 695 O GLY A 51 -3.849 -9.573 -6.427 1.00 12.24 O ATOM 0 H GLY A 51 -6.870 -10.896 -4.236 1.00 41.14 H new ATOM 0 HA2 GLY A 51 -5.067 -11.651 -5.471 1.00 13.45 H new ATOM 0 HA3 GLY A 51 -5.942 -11.416 -6.971 1.00 13.45 H new ATOM 699 N THR A 52 -5.778 -8.516 -6.022 1.00 74.43 N ATOM 700 CA THR A 52 -5.303 -7.155 -6.245 1.00 15.12 C ATOM 701 C THR A 52 -6.047 -6.206 -5.280 1.00 73.43 C ATOM 702 O THR A 52 -6.864 -6.666 -4.488 1.00 2.35 O ATOM 703 CB THR A 52 -5.516 -6.814 -7.734 1.00 72.13 C ATOM 704 OG1 THR A 52 -5.316 -7.913 -8.621 1.00 53.21 O ATOM 705 CG2 THR A 52 -4.599 -5.724 -8.257 1.00 52.40 C ATOM 0 H THR A 52 -6.752 -8.545 -5.721 1.00 74.43 H new ATOM 0 HA THR A 52 -4.239 -7.045 -6.034 1.00 15.12 H new ATOM 0 HB THR A 52 -6.557 -6.492 -7.733 1.00 72.13 H new ATOM 0 HG1 THR A 52 -5.470 -7.621 -9.544 1.00 53.21 H new ATOM 0 HG21 THR A 52 -4.812 -5.544 -9.311 1.00 52.40 H new ATOM 0 HG22 THR A 52 -4.764 -4.807 -7.691 1.00 52.40 H new ATOM 0 HG23 THR A 52 -3.561 -6.037 -8.145 1.00 52.40 H new ATOM 713 N GLY A 53 -5.797 -4.895 -5.307 1.00 23.53 N ATOM 714 CA GLY A 53 -6.523 -3.901 -4.512 1.00 42.03 C ATOM 715 C GLY A 53 -6.101 -2.491 -4.880 1.00 63.20 C ATOM 716 O GLY A 53 -5.060 -2.311 -5.515 1.00 2.13 O ATOM 0 H GLY A 53 -5.070 -4.486 -5.894 1.00 23.53 H new ATOM 0 HA2 GLY A 53 -7.595 -4.016 -4.672 1.00 42.03 H new ATOM 0 HA3 GLY A 53 -6.338 -4.074 -3.452 1.00 42.03 H new ATOM 720 N VAL A 54 -6.888 -1.493 -4.484 1.00 54.40 N ATOM 721 CA VAL A 54 -6.613 -0.086 -4.738 1.00 75.41 C ATOM 722 C VAL A 54 -6.874 0.696 -3.459 1.00 44.13 C ATOM 723 O VAL A 54 -7.853 0.456 -2.750 1.00 44.32 O ATOM 724 CB VAL A 54 -7.361 0.404 -5.991 1.00 11.22 C ATOM 725 CG1 VAL A 54 -8.884 0.430 -5.829 1.00 64.30 C ATOM 726 CG2 VAL A 54 -6.853 1.780 -6.442 1.00 0.34 C ATOM 0 H VAL A 54 -7.753 -1.647 -3.966 1.00 54.40 H new ATOM 0 HA VAL A 54 -5.565 0.080 -4.987 1.00 75.41 H new ATOM 0 HB VAL A 54 -7.142 -0.332 -6.765 1.00 11.22 H new ATOM 0 HG11 VAL A 54 -9.342 0.786 -6.752 1.00 64.30 H new ATOM 0 HG12 VAL A 54 -9.244 -0.575 -5.609 1.00 64.30 H new ATOM 0 HG13 VAL A 54 -9.151 1.098 -5.010 1.00 64.30 H new ATOM 0 HG21 VAL A 54 -7.401 2.098 -7.329 1.00 0.34 H new ATOM 0 HG22 VAL A 54 -7.006 2.504 -5.642 1.00 0.34 H new ATOM 0 HG23 VAL A 54 -5.790 1.717 -6.676 1.00 0.34 H new ATOM 736 N VAL A 55 -5.925 1.552 -3.094 1.00 43.20 N ATOM 737 CA VAL A 55 -5.797 2.064 -1.740 1.00 35.41 C ATOM 738 C VAL A 55 -5.332 3.523 -1.845 1.00 71.40 C ATOM 739 O VAL A 55 -4.737 3.921 -2.848 1.00 32.23 O ATOM 740 CB VAL A 55 -4.846 1.132 -0.954 1.00 0.03 C ATOM 741 CG1 VAL A 55 -4.666 1.633 0.481 1.00 62.32 C ATOM 742 CG2 VAL A 55 -5.313 -0.328 -0.913 1.00 13.23 C ATOM 0 H VAL A 55 -5.219 1.911 -3.737 1.00 43.20 H new ATOM 0 HA VAL A 55 -6.735 2.069 -1.184 1.00 35.41 H new ATOM 0 HB VAL A 55 -3.899 1.158 -1.493 1.00 0.03 H new ATOM 0 HG11 VAL A 55 -3.994 0.964 1.018 1.00 62.32 H new ATOM 0 HG12 VAL A 55 -4.243 2.637 0.465 1.00 62.32 H new ATOM 0 HG13 VAL A 55 -5.633 1.655 0.983 1.00 62.32 H new ATOM 0 HG21 VAL A 55 -4.598 -0.923 -0.345 1.00 13.23 H new ATOM 0 HG22 VAL A 55 -6.291 -0.384 -0.435 1.00 13.23 H new ATOM 0 HG23 VAL A 55 -5.383 -0.716 -1.929 1.00 13.23 H new ATOM 752 N GLU A 56 -5.618 4.346 -0.838 1.00 12.22 N ATOM 753 CA GLU A 56 -5.380 5.782 -0.884 1.00 0.45 C ATOM 754 C GLU A 56 -4.833 6.182 0.485 1.00 24.42 C ATOM 755 O GLU A 56 -5.335 5.732 1.521 1.00 72.10 O ATOM 756 CB GLU A 56 -6.690 6.490 -1.273 1.00 21.41 C ATOM 757 CG GLU A 56 -6.514 7.783 -2.073 1.00 1.24 C ATOM 758 CD GLU A 56 -7.813 8.122 -2.813 1.00 4.55 C ATOM 759 OE1 GLU A 56 -8.167 7.437 -3.804 1.00 51.41 O ATOM 760 OE2 GLU A 56 -8.524 9.061 -2.380 1.00 12.21 O ATOM 0 H GLU A 56 -6.026 4.028 0.041 1.00 12.22 H new ATOM 0 HA GLU A 56 -4.648 6.076 -1.636 1.00 0.45 H new ATOM 0 HB2 GLU A 56 -7.299 5.800 -1.857 1.00 21.41 H new ATOM 0 HB3 GLU A 56 -7.247 6.716 -0.364 1.00 21.41 H new ATOM 0 HG2 GLU A 56 -6.243 8.600 -1.404 1.00 1.24 H new ATOM 0 HG3 GLU A 56 -5.698 7.671 -2.787 1.00 1.24 H new ATOM 765 N PHE A 57 -3.746 6.948 0.484 1.00 30.33 N ATOM 766 CA PHE A 57 -3.055 7.409 1.681 1.00 50.44 C ATOM 767 C PHE A 57 -3.450 8.858 1.925 1.00 34.44 C ATOM 768 O PHE A 57 -4.241 9.429 1.168 1.00 4.15 O ATOM 769 CB PHE A 57 -1.542 7.260 1.518 1.00 70.30 C ATOM 770 CG PHE A 57 -0.977 5.865 1.713 1.00 13.25 C ATOM 771 CD1 PHE A 57 -1.647 4.677 1.352 1.00 34.43 C ATOM 772 CD2 PHE A 57 0.296 5.781 2.281 1.00 43.13 C ATOM 773 CE1 PHE A 57 -1.029 3.430 1.551 1.00 22.34 C ATOM 774 CE2 PHE A 57 0.927 4.545 2.463 1.00 32.12 C ATOM 775 CZ PHE A 57 0.263 3.361 2.098 1.00 13.42 C ATOM 0 H PHE A 57 -3.309 7.275 -0.378 1.00 30.33 H new ATOM 0 HA PHE A 57 -3.342 6.805 2.542 1.00 50.44 H new ATOM 0 HB2 PHE A 57 -1.271 7.602 0.519 1.00 70.30 H new ATOM 0 HB3 PHE A 57 -1.054 7.929 2.227 1.00 70.30 H new ATOM 0 HD1 PHE A 57 -2.637 4.726 0.922 1.00 34.43 H new ATOM 0 HD2 PHE A 57 0.802 6.685 2.585 1.00 43.13 H new ATOM 0 HE1 PHE A 57 -1.549 2.522 1.283 1.00 22.34 H new ATOM 0 HE2 PHE A 57 1.921 4.501 2.883 1.00 32.12 H new ATOM 0 HZ PHE A 57 0.743 2.404 2.237 1.00 13.42 H new ATOM 784 N VAL A 58 -2.887 9.472 2.960 1.00 53.31 N ATOM 785 CA VAL A 58 -3.031 10.901 3.147 1.00 65.50 C ATOM 786 C VAL A 58 -2.066 11.593 2.200 1.00 24.24 C ATOM 787 O VAL A 58 -2.498 12.495 1.479 1.00 14.53 O ATOM 788 CB VAL A 58 -2.781 11.309 4.612 1.00 73.14 C ATOM 789 CG1 VAL A 58 -2.951 12.822 4.763 1.00 13.34 C ATOM 790 CG2 VAL A 58 -3.730 10.587 5.581 1.00 64.33 C ATOM 0 H VAL A 58 -2.332 9.002 3.675 1.00 53.31 H new ATOM 0 HA VAL A 58 -4.053 11.204 2.921 1.00 65.50 H new ATOM 0 HB VAL A 58 -1.762 11.018 4.865 1.00 73.14 H new ATOM 0 HG11 VAL A 58 -2.773 13.106 5.800 1.00 13.34 H new ATOM 0 HG12 VAL A 58 -2.237 13.334 4.119 1.00 13.34 H new ATOM 0 HG13 VAL A 58 -3.964 13.105 4.478 1.00 13.34 H new ATOM 0 HG21 VAL A 58 -3.518 10.905 6.602 1.00 64.33 H new ATOM 0 HG22 VAL A 58 -4.762 10.833 5.331 1.00 64.33 H new ATOM 0 HG23 VAL A 58 -3.584 9.510 5.498 1.00 64.33 H new ATOM 800 N ARG A 59 -0.779 11.216 2.210 1.00 71.10 N ATOM 801 CA ARG A 59 0.237 12.054 1.591 1.00 13.34 C ATOM 802 C ARG A 59 1.314 11.294 0.860 1.00 53.10 C ATOM 803 O ARG A 59 1.519 10.102 1.068 1.00 70.14 O ATOM 804 CB ARG A 59 0.853 12.969 2.653 1.00 25.34 C ATOM 805 CG ARG A 59 0.661 14.413 2.211 1.00 41.40 C ATOM 806 CD ARG A 59 1.306 15.340 3.235 1.00 10.22 C ATOM 807 NE ARG A 59 2.731 15.561 2.950 1.00 41.52 N ATOM 808 CZ ARG A 59 3.197 16.435 2.055 1.00 12.41 C ATOM 809 NH1 ARG A 59 2.372 17.043 1.211 1.00 23.04 N ATOM 810 NH2 ARG A 59 4.495 16.674 2.010 1.00 32.01 N ATOM 0 H ARG A 59 -0.430 10.355 2.632 1.00 71.10 H new ATOM 0 HA ARG A 59 -0.270 12.638 0.823 1.00 13.34 H new ATOM 0 HB2 ARG A 59 0.378 12.802 3.620 1.00 25.34 H new ATOM 0 HB3 ARG A 59 1.913 12.748 2.776 1.00 25.34 H new ATOM 0 HG2 ARG A 59 1.109 14.568 1.229 1.00 41.40 H new ATOM 0 HG3 ARG A 59 -0.401 14.639 2.116 1.00 41.40 H new ATOM 0 HD2 ARG A 59 0.784 16.297 3.239 1.00 10.22 H new ATOM 0 HD3 ARG A 59 1.197 14.913 4.232 1.00 10.22 H new ATOM 0 HE ARG A 59 3.411 15.008 3.472 1.00 41.52 H new ATOM 0 HH11 ARG A 59 1.372 16.844 1.243 1.00 23.04 H new ATOM 0 HH12 ARG A 59 2.738 17.709 0.531 1.00 23.04 H new ATOM 0 HH21 ARG A 59 5.125 16.194 2.653 1.00 32.01 H new ATOM 0 HH22 ARG A 59 4.868 17.339 1.332 1.00 32.01 H new ATOM 821 N LYS A 60 2.025 12.050 0.020 1.00 14.53 N ATOM 822 CA LYS A 60 3.091 11.548 -0.818 1.00 14.23 C ATOM 823 C LYS A 60 4.229 10.961 -0.003 1.00 65.10 C ATOM 824 O LYS A 60 4.860 10.036 -0.487 1.00 21.04 O ATOM 825 CB LYS A 60 3.596 12.647 -1.773 1.00 12.32 C ATOM 826 CG LYS A 60 4.526 11.977 -2.787 1.00 5.15 C ATOM 827 CD LYS A 60 4.885 12.790 -4.023 1.00 13.21 C ATOM 828 CE LYS A 60 5.597 11.845 -5.002 1.00 2.54 C ATOM 829 NZ LYS A 60 7.060 11.815 -4.788 1.00 41.20 N ATOM 0 H LYS A 60 1.863 13.051 -0.091 1.00 14.53 H new ATOM 0 HA LYS A 60 2.681 10.735 -1.417 1.00 14.23 H new ATOM 0 HB2 LYS A 60 2.760 13.130 -2.279 1.00 12.32 H new ATOM 0 HB3 LYS A 60 4.126 13.423 -1.220 1.00 12.32 H new ATOM 0 HG2 LYS A 60 5.450 11.708 -2.276 1.00 5.15 H new ATOM 0 HG3 LYS A 60 4.060 11.047 -3.114 1.00 5.15 H new ATOM 0 HD2 LYS A 60 3.989 13.211 -4.479 1.00 13.21 H new ATOM 0 HD3 LYS A 60 5.531 13.627 -3.758 1.00 13.21 H new ATOM 0 HE2 LYS A 60 5.195 10.838 -4.890 1.00 2.54 H new ATOM 0 HE3 LYS A 60 5.388 12.159 -6.024 1.00 2.54 H new ATOM 0 HZ1 LYS A 60 7.498 11.164 -5.471 1.00 41.20 H new ATOM 0 HZ2 LYS A 60 7.450 12.770 -4.921 1.00 41.20 H new ATOM 0 HZ3 LYS A 60 7.263 11.490 -3.821 1.00 41.20 H new ATOM 839 N GLU A 61 4.515 11.493 1.178 1.00 10.51 N ATOM 840 CA GLU A 61 5.650 11.039 1.971 1.00 70.11 C ATOM 841 C GLU A 61 5.416 9.582 2.363 1.00 5.52 C ATOM 842 O GLU A 61 6.190 8.705 1.975 1.00 32.41 O ATOM 843 CB GLU A 61 5.844 11.993 3.158 1.00 42.34 C ATOM 844 CG GLU A 61 6.397 13.321 2.622 1.00 52.52 C ATOM 845 CD GLU A 61 6.418 14.445 3.651 1.00 45.33 C ATOM 846 OE1 GLU A 61 5.318 14.940 3.991 1.00 54.52 O ATOM 847 OE2 GLU A 61 7.504 14.972 3.967 1.00 41.12 O ATOM 0 H GLU A 61 3.974 12.243 1.609 1.00 10.51 H new ATOM 0 HA GLU A 61 6.583 11.064 1.408 1.00 70.11 H new ATOM 0 HB2 GLU A 61 4.897 12.156 3.673 1.00 42.34 H new ATOM 0 HB3 GLU A 61 6.532 11.561 3.885 1.00 42.34 H new ATOM 0 HG2 GLU A 61 7.411 13.159 2.256 1.00 52.52 H new ATOM 0 HG3 GLU A 61 5.796 13.635 1.769 1.00 52.52 H new ATOM 852 N ASP A 62 4.289 9.321 3.027 1.00 64.13 N ATOM 853 CA ASP A 62 3.890 7.978 3.444 1.00 41.54 C ATOM 854 C ASP A 62 3.712 7.090 2.211 1.00 10.45 C ATOM 855 O ASP A 62 4.202 5.964 2.172 1.00 45.22 O ATOM 856 CB ASP A 62 2.573 8.043 4.217 1.00 11.35 C ATOM 857 CG ASP A 62 2.651 8.712 5.590 1.00 24.55 C ATOM 858 OD1 ASP A 62 3.738 9.084 6.088 1.00 25.33 O ATOM 859 OD2 ASP A 62 1.565 8.930 6.180 1.00 43.14 O ATOM 0 H ASP A 62 3.621 10.045 3.293 1.00 64.13 H new ATOM 0 HA ASP A 62 4.664 7.560 4.087 1.00 41.54 H new ATOM 0 HB2 ASP A 62 1.842 8.579 3.612 1.00 11.35 H new ATOM 0 HB3 ASP A 62 2.197 7.028 4.347 1.00 11.35 H new ATOM 863 N MET A 63 3.035 7.601 1.174 1.00 3.31 N ATOM 864 CA MET A 63 2.894 6.904 -0.099 1.00 73.41 C ATOM 865 C MET A 63 4.243 6.427 -0.653 1.00 65.13 C ATOM 866 O MET A 63 4.378 5.242 -0.950 1.00 31.04 O ATOM 867 CB MET A 63 2.146 7.785 -1.106 1.00 4.33 C ATOM 868 CG MET A 63 1.846 7.016 -2.391 1.00 4.13 C ATOM 869 SD MET A 63 3.107 7.178 -3.667 1.00 32.45 S ATOM 870 CE MET A 63 2.644 8.818 -4.233 1.00 42.34 C ATOM 0 H MET A 63 2.572 8.509 1.200 1.00 3.31 H new ATOM 0 HA MET A 63 2.303 6.005 0.077 1.00 73.41 H new ATOM 0 HB2 MET A 63 1.214 8.138 -0.664 1.00 4.33 H new ATOM 0 HB3 MET A 63 2.744 8.667 -1.337 1.00 4.33 H new ATOM 0 HG2 MET A 63 1.726 5.960 -2.148 1.00 4.13 H new ATOM 0 HG3 MET A 63 0.893 7.361 -2.793 1.00 4.13 H new ATOM 0 HE1 MET A 63 3.425 9.213 -4.883 1.00 42.34 H new ATOM 0 HE2 MET A 63 1.706 8.761 -4.786 1.00 42.34 H new ATOM 0 HE3 MET A 63 2.519 9.477 -3.374 1.00 42.34 H new ATOM 878 N THR A 64 5.230 7.307 -0.832 1.00 23.13 N ATOM 879 CA THR A 64 6.566 6.920 -1.273 1.00 71.40 C ATOM 880 C THR A 64 7.165 5.889 -0.314 1.00 74.31 C ATOM 881 O THR A 64 7.635 4.850 -0.784 1.00 33.34 O ATOM 882 CB THR A 64 7.447 8.174 -1.440 1.00 13.25 C ATOM 883 OG1 THR A 64 6.936 9.027 -2.460 1.00 21.11 O ATOM 884 CG2 THR A 64 8.888 7.828 -1.824 1.00 33.32 C ATOM 0 H THR A 64 5.122 8.309 -0.674 1.00 23.13 H new ATOM 0 HA THR A 64 6.510 6.438 -2.249 1.00 71.40 H new ATOM 0 HB THR A 64 7.434 8.672 -0.470 1.00 13.25 H new ATOM 0 HG1 THR A 64 6.179 9.540 -2.108 1.00 21.11 H new ATOM 0 HG21 THR A 64 9.467 8.746 -1.929 1.00 33.32 H new ATOM 0 HG22 THR A 64 9.332 7.206 -1.047 1.00 33.32 H new ATOM 0 HG23 THR A 64 8.892 7.286 -2.770 1.00 33.32 H new ATOM 892 N TYR A 65 7.125 6.133 0.998 1.00 44.32 N ATOM 893 CA TYR A 65 7.671 5.240 2.016 1.00 3.32 C ATOM 894 C TYR A 65 7.085 3.824 1.896 1.00 74.31 C ATOM 895 O TYR A 65 7.805 2.846 2.089 1.00 25.11 O ATOM 896 CB TYR A 65 7.429 5.871 3.395 1.00 14.53 C ATOM 897 CG TYR A 65 7.966 5.094 4.581 1.00 45.51 C ATOM 898 CD1 TYR A 65 7.178 4.092 5.174 1.00 53.20 C ATOM 899 CD2 TYR A 65 9.223 5.408 5.131 1.00 72.40 C ATOM 900 CE1 TYR A 65 7.630 3.407 6.318 1.00 74.23 C ATOM 901 CE2 TYR A 65 9.696 4.715 6.259 1.00 5.55 C ATOM 902 CZ TYR A 65 8.896 3.720 6.863 1.00 42.01 C ATOM 903 OH TYR A 65 9.360 3.056 7.955 1.00 41.24 O ATOM 0 H TYR A 65 6.703 6.976 1.388 1.00 44.32 H new ATOM 0 HA TYR A 65 8.745 5.121 1.872 1.00 3.32 H new ATOM 0 HB2 TYR A 65 7.878 6.864 3.403 1.00 14.53 H new ATOM 0 HB3 TYR A 65 6.356 6.005 3.529 1.00 14.53 H new ATOM 0 HD1 TYR A 65 6.217 3.845 4.748 1.00 53.20 H new ATOM 0 HD2 TYR A 65 9.827 6.184 4.685 1.00 72.40 H new ATOM 0 HE1 TYR A 65 7.014 2.648 6.776 1.00 74.23 H new ATOM 0 HE2 TYR A 65 10.671 4.943 6.664 1.00 5.55 H new ATOM 0 HH TYR A 65 10.247 3.398 8.194 1.00 41.24 H new ATOM 912 N ALA A 66 5.820 3.691 1.480 1.00 64.43 N ATOM 913 CA ALA A 66 5.149 2.410 1.255 1.00 52.10 C ATOM 914 C ALA A 66 5.952 1.549 0.279 1.00 73.31 C ATOM 915 O ALA A 66 6.166 0.364 0.516 1.00 52.42 O ATOM 916 CB ALA A 66 3.724 2.617 0.722 1.00 34.34 C ATOM 0 H ALA A 66 5.221 4.494 1.286 1.00 64.43 H new ATOM 0 HA ALA A 66 5.085 1.895 2.213 1.00 52.10 H new ATOM 0 HB1 ALA A 66 3.250 1.648 0.564 1.00 34.34 H new ATOM 0 HB2 ALA A 66 3.145 3.191 1.445 1.00 34.34 H new ATOM 0 HB3 ALA A 66 3.764 3.159 -0.223 1.00 34.34 H new ATOM 922 N VAL A 67 6.435 2.133 -0.817 1.00 70.44 N ATOM 923 CA VAL A 67 7.150 1.376 -1.844 1.00 73.24 C ATOM 924 C VAL A 67 8.549 0.975 -1.354 1.00 10.15 C ATOM 925 O VAL A 67 9.259 0.242 -2.042 1.00 63.33 O ATOM 926 CB VAL A 67 7.266 2.202 -3.143 1.00 73.32 C ATOM 927 CG1 VAL A 67 7.422 1.286 -4.360 1.00 70.00 C ATOM 928 CG2 VAL A 67 6.044 3.059 -3.452 1.00 23.34 C ATOM 0 H VAL A 67 6.344 3.129 -1.017 1.00 70.44 H new ATOM 0 HA VAL A 67 6.581 0.470 -2.050 1.00 73.24 H new ATOM 0 HB VAL A 67 8.132 2.840 -2.969 1.00 73.32 H new ATOM 0 HG11 VAL A 67 7.502 1.891 -5.263 1.00 70.00 H new ATOM 0 HG12 VAL A 67 8.322 0.682 -4.248 1.00 70.00 H new ATOM 0 HG13 VAL A 67 6.553 0.632 -4.437 1.00 70.00 H new ATOM 0 HG21 VAL A 67 6.209 3.606 -4.380 1.00 23.34 H new ATOM 0 HG22 VAL A 67 5.168 2.419 -3.558 1.00 23.34 H new ATOM 0 HG23 VAL A 67 5.880 3.766 -2.639 1.00 23.34 H new ATOM 938 N ARG A 68 8.999 1.513 -0.218 1.00 30.32 N ATOM 939 CA ARG A 68 10.324 1.246 0.332 1.00 52.52 C ATOM 940 C ARG A 68 10.238 0.295 1.524 1.00 4.24 C ATOM 941 O ARG A 68 11.168 -0.485 1.723 1.00 10.15 O ATOM 942 CB ARG A 68 11.010 2.564 0.737 1.00 52.54 C ATOM 943 CG ARG A 68 10.867 3.720 -0.266 1.00 34.25 C ATOM 944 CD ARG A 68 11.328 3.414 -1.703 1.00 62.33 C ATOM 945 NE ARG A 68 12.764 3.668 -1.914 1.00 63.02 N ATOM 946 CZ ARG A 68 13.602 3.021 -2.738 1.00 54.23 C ATOM 947 NH1 ARG A 68 13.219 1.952 -3.435 1.00 52.34 N ATOM 948 NH2 ARG A 68 14.830 3.497 -2.882 1.00 33.33 N ATOM 0 H ARG A 68 8.445 2.153 0.350 1.00 30.32 H new ATOM 0 HA ARG A 68 10.925 0.764 -0.440 1.00 52.52 H new ATOM 0 HB2 ARG A 68 10.603 2.885 1.696 1.00 52.54 H new ATOM 0 HB3 ARG A 68 12.071 2.369 0.891 1.00 52.54 H new ATOM 0 HG2 ARG A 68 9.821 4.024 -0.296 1.00 34.25 H new ATOM 0 HG3 ARG A 68 11.436 4.572 0.105 1.00 34.25 H new ATOM 0 HD2 ARG A 68 11.112 2.371 -1.934 1.00 62.33 H new ATOM 0 HD3 ARG A 68 10.751 4.021 -2.401 1.00 62.33 H new ATOM 0 HE ARG A 68 13.170 4.428 -1.368 1.00 63.02 H new ATOM 0 HH11 ARG A 68 12.264 1.603 -3.350 1.00 52.34 H new ATOM 0 HH12 ARG A 68 13.881 1.482 -4.053 1.00 52.34 H new ATOM 0 HH21 ARG A 68 15.116 4.334 -2.373 1.00 33.33 H new ATOM 0 HH22 ARG A 68 15.490 3.027 -3.502 1.00 33.33 H new ATOM 959 N LYS A 69 9.152 0.339 2.302 1.00 33.02 N ATOM 960 CA LYS A 69 9.032 -0.349 3.588 1.00 5.02 C ATOM 961 C LYS A 69 7.794 -1.241 3.714 1.00 71.24 C ATOM 962 O LYS A 69 7.624 -1.855 4.767 1.00 54.44 O ATOM 963 CB LYS A 69 9.091 0.708 4.712 1.00 13.35 C ATOM 964 CG LYS A 69 10.517 0.916 5.249 1.00 14.41 C ATOM 965 CD LYS A 69 10.836 0.061 6.483 1.00 51.31 C ATOM 966 CE LYS A 69 10.647 -1.433 6.228 1.00 72.54 C ATOM 967 NZ LYS A 69 10.734 -2.223 7.466 1.00 22.15 N ATOM 0 H LYS A 69 8.316 0.865 2.049 1.00 33.02 H new ATOM 0 HA LYS A 69 9.868 -1.044 3.671 1.00 5.02 H new ATOM 0 HB2 LYS A 69 8.706 1.656 4.336 1.00 13.35 H new ATOM 0 HB3 LYS A 69 8.439 0.401 5.530 1.00 13.35 H new ATOM 0 HG2 LYS A 69 11.232 0.682 4.460 1.00 14.41 H new ATOM 0 HG3 LYS A 69 10.652 1.968 5.500 1.00 14.41 H new ATOM 0 HD2 LYS A 69 11.865 0.246 6.792 1.00 51.31 H new ATOM 0 HD3 LYS A 69 10.195 0.369 7.309 1.00 51.31 H new ATOM 0 HE2 LYS A 69 9.677 -1.600 5.760 1.00 72.54 H new ATOM 0 HE3 LYS A 69 11.404 -1.779 5.524 1.00 72.54 H new ATOM 0 HZ1 LYS A 69 10.600 -3.230 7.245 1.00 22.15 H new ATOM 0 HZ2 LYS A 69 11.669 -2.085 7.901 1.00 22.15 H new ATOM 0 HZ3 LYS A 69 9.995 -1.913 8.129 1.00 22.15 H new ATOM 977 N LEU A 70 6.928 -1.338 2.702 1.00 52.14 N ATOM 978 CA LEU A 70 5.637 -2.031 2.794 1.00 21.22 C ATOM 979 C LEU A 70 5.395 -2.954 1.588 1.00 50.43 C ATOM 980 O LEU A 70 4.440 -3.734 1.596 1.00 43.43 O ATOM 981 CB LEU A 70 4.552 -0.957 3.041 1.00 52.01 C ATOM 982 CG LEU A 70 3.065 -1.336 3.130 1.00 25.52 C ATOM 983 CD1 LEU A 70 2.397 -1.377 1.747 1.00 21.42 C ATOM 984 CD2 LEU A 70 2.773 -2.571 3.993 1.00 2.21 C ATOM 0 H LEU A 70 7.105 -0.933 1.783 1.00 52.14 H new ATOM 0 HA LEU A 70 5.612 -2.724 3.635 1.00 21.22 H new ATOM 0 HB2 LEU A 70 4.809 -0.453 3.973 1.00 52.01 H new ATOM 0 HB3 LEU A 70 4.646 -0.220 2.244 1.00 52.01 H new ATOM 0 HG LEU A 70 2.589 -0.524 3.680 1.00 25.52 H new ATOM 0 HD11 LEU A 70 1.347 -1.649 1.858 1.00 21.42 H new ATOM 0 HD12 LEU A 70 2.470 -0.396 1.278 1.00 21.42 H new ATOM 0 HD13 LEU A 70 2.899 -2.116 1.122 1.00 21.42 H new ATOM 0 HD21 LEU A 70 1.700 -2.765 3.999 1.00 2.21 H new ATOM 0 HD22 LEU A 70 3.296 -3.434 3.581 1.00 2.21 H new ATOM 0 HD23 LEU A 70 3.115 -2.392 5.012 1.00 2.21 H new ATOM 995 N ASP A 71 6.270 -2.968 0.578 1.00 24.22 N ATOM 996 CA ASP A 71 6.255 -4.028 -0.428 1.00 32.13 C ATOM 997 C ASP A 71 7.002 -5.263 0.037 1.00 70.22 C ATOM 998 O ASP A 71 7.819 -5.237 0.964 1.00 54.00 O ATOM 999 CB ASP A 71 6.740 -3.525 -1.809 1.00 52.41 C ATOM 1000 CG ASP A 71 7.678 -4.448 -2.598 1.00 22.43 C ATOM 1001 OD1 ASP A 71 7.173 -5.315 -3.338 1.00 73.33 O ATOM 1002 OD2 ASP A 71 8.919 -4.295 -2.518 1.00 4.22 O ATOM 0 H ASP A 71 6.992 -2.261 0.438 1.00 24.22 H new ATOM 0 HA ASP A 71 5.215 -4.328 -0.559 1.00 32.13 H new ATOM 0 HB2 ASP A 71 5.862 -3.328 -2.425 1.00 52.41 H new ATOM 0 HB3 ASP A 71 7.248 -2.572 -1.663 1.00 52.41 H new ATOM 1006 N ASN A 72 6.679 -6.356 -0.654 1.00 70.11 N ATOM 1007 CA ASN A 72 7.232 -7.694 -0.480 1.00 4.04 C ATOM 1008 C ASN A 72 6.767 -8.347 0.817 1.00 23.33 C ATOM 1009 O ASN A 72 7.440 -9.229 1.356 1.00 30.13 O ATOM 1010 CB ASN A 72 8.766 -7.676 -0.600 1.00 74.53 C ATOM 1011 CG ASN A 72 9.214 -8.829 -1.472 1.00 61.21 C ATOM 1012 OD1 ASN A 72 8.827 -8.892 -2.635 1.00 70.40 O ATOM 1013 ND2 ASN A 72 10.047 -9.728 -0.990 1.00 43.44 N ATOM 0 H ASN A 72 5.980 -6.326 -1.396 1.00 70.11 H new ATOM 0 HA ASN A 72 6.845 -8.314 -1.289 1.00 4.04 H new ATOM 0 HB2 ASN A 72 9.097 -6.730 -1.029 1.00 74.53 H new ATOM 0 HB3 ASN A 72 9.220 -7.754 0.388 1.00 74.53 H new ATOM 0 HD21 ASN A 72 10.378 -10.488 -1.585 1.00 43.44 H new ATOM 0 HD22 ASN A 72 10.361 -9.665 -0.022 1.00 43.44 H new ATOM 1019 N THR A 73 5.667 -7.853 1.373 1.00 22.41 N ATOM 1020 CA THR A 73 5.221 -8.209 2.700 1.00 72.50 C ATOM 1021 C THR A 73 4.393 -9.491 2.621 1.00 64.24 C ATOM 1022 O THR A 73 3.641 -9.712 1.662 1.00 21.14 O ATOM 1023 CB THR A 73 4.498 -7.000 3.318 1.00 10.05 C ATOM 1024 OG1 THR A 73 3.453 -6.501 2.503 1.00 54.44 O ATOM 1025 CG2 THR A 73 5.488 -5.848 3.505 1.00 63.34 C ATOM 0 H THR A 73 5.057 -7.185 0.902 1.00 22.41 H new ATOM 0 HA THR A 73 6.050 -8.437 3.370 1.00 72.50 H new ATOM 0 HB THR A 73 4.080 -7.352 4.261 1.00 10.05 H new ATOM 0 HG1 THR A 73 3.693 -5.611 2.172 1.00 54.44 H new ATOM 0 HG21 THR A 73 4.973 -4.993 3.943 1.00 63.34 H new ATOM 0 HG22 THR A 73 6.294 -6.165 4.167 1.00 63.34 H new ATOM 0 HG23 THR A 73 5.904 -5.565 2.538 1.00 63.34 H new ATOM 1033 N LYS A 74 4.554 -10.353 3.626 1.00 13.44 N ATOM 1034 CA LYS A 74 3.727 -11.531 3.787 1.00 10.23 C ATOM 1035 C LYS A 74 2.398 -11.069 4.373 1.00 1.44 C ATOM 1036 O LYS A 74 2.312 -10.770 5.567 1.00 25.23 O ATOM 1037 CB LYS A 74 4.417 -12.577 4.672 1.00 32.23 C ATOM 1038 CG LYS A 74 3.642 -13.886 4.581 1.00 73.43 C ATOM 1039 CD LYS A 74 4.211 -15.034 5.416 1.00 14.42 C ATOM 1040 CE LYS A 74 4.378 -16.322 4.590 1.00 52.00 C ATOM 1041 NZ LYS A 74 5.786 -16.623 4.251 1.00 52.22 N ATOM 0 H LYS A 74 5.266 -10.246 4.349 1.00 13.44 H new ATOM 0 HA LYS A 74 3.559 -12.021 2.828 1.00 10.23 H new ATOM 0 HB2 LYS A 74 5.447 -12.725 4.348 1.00 32.23 H new ATOM 0 HB3 LYS A 74 4.454 -12.232 5.705 1.00 32.23 H new ATOM 0 HG2 LYS A 74 2.614 -13.704 4.894 1.00 73.43 H new ATOM 0 HG3 LYS A 74 3.607 -14.198 3.537 1.00 73.43 H new ATOM 0 HD2 LYS A 74 5.177 -14.739 5.827 1.00 14.42 H new ATOM 0 HD3 LYS A 74 3.551 -15.229 6.261 1.00 14.42 H new ATOM 0 HE2 LYS A 74 3.959 -17.160 5.148 1.00 52.00 H new ATOM 0 HE3 LYS A 74 3.801 -16.232 3.669 1.00 52.00 H new ATOM 0 HZ1 LYS A 74 5.829 -17.501 3.695 1.00 52.22 H new ATOM 0 HZ2 LYS A 74 6.184 -15.840 3.693 1.00 52.22 H new ATOM 0 HZ3 LYS A 74 6.336 -16.739 5.126 1.00 52.22 H new ATOM 1051 N PHE A 75 1.382 -10.959 3.529 1.00 2.02 N ATOM 1052 CA PHE A 75 0.022 -10.650 3.907 1.00 40.10 C ATOM 1053 C PHE A 75 -0.781 -11.878 4.305 1.00 32.15 C ATOM 1054 O PHE A 75 -0.672 -12.923 3.671 1.00 53.04 O ATOM 1055 CB PHE A 75 -0.631 -9.957 2.715 1.00 13.21 C ATOM 1056 CG PHE A 75 -2.094 -9.635 2.910 1.00 0.05 C ATOM 1057 CD1 PHE A 75 -2.503 -8.499 3.635 1.00 72.14 C ATOM 1058 CD2 PHE A 75 -3.054 -10.516 2.392 1.00 62.20 C ATOM 1059 CE1 PHE A 75 -3.874 -8.237 3.805 1.00 33.15 C ATOM 1060 CE2 PHE A 75 -4.421 -10.253 2.563 1.00 0.22 C ATOM 1061 CZ PHE A 75 -4.833 -9.109 3.264 1.00 14.13 C ATOM 0 H PHE A 75 1.493 -11.089 2.523 1.00 2.02 H new ATOM 0 HA PHE A 75 0.039 -10.010 4.789 1.00 40.10 H new ATOM 0 HB2 PHE A 75 -0.092 -9.033 2.506 1.00 13.21 H new ATOM 0 HB3 PHE A 75 -0.525 -10.593 1.836 1.00 13.21 H new ATOM 0 HD1 PHE A 75 -1.767 -7.832 4.059 1.00 72.14 H new ATOM 0 HD2 PHE A 75 -2.739 -11.401 1.859 1.00 62.20 H new ATOM 0 HE1 PHE A 75 -4.191 -7.362 4.353 1.00 33.15 H new ATOM 0 HE2 PHE A 75 -5.156 -10.931 2.155 1.00 0.22 H new ATOM 0 HZ PHE A 75 -5.885 -8.900 3.387 1.00 14.13 H new ATOM 1070 N ARG A 76 -1.622 -11.718 5.324 1.00 64.10 N ATOM 1071 CA ARG A 76 -2.450 -12.747 5.938 1.00 0.02 C ATOM 1072 C ARG A 76 -3.873 -12.673 5.413 1.00 64.22 C ATOM 1073 O ARG A 76 -4.389 -11.571 5.264 1.00 60.10 O ATOM 1074 CB ARG A 76 -2.394 -12.578 7.468 1.00 53.04 C ATOM 1075 CG ARG A 76 -2.914 -11.212 7.963 1.00 34.33 C ATOM 1076 CD ARG A 76 -2.457 -10.922 9.392 1.00 4.31 C ATOM 1077 NE ARG A 76 -2.840 -9.562 9.806 1.00 45.34 N ATOM 1078 CZ ARG A 76 -2.422 -8.943 10.915 1.00 72.52 C ATOM 1079 NH1 ARG A 76 -1.571 -9.544 11.735 1.00 45.11 N ATOM 1080 NH2 ARG A 76 -2.848 -7.722 11.212 1.00 62.52 N ATOM 0 H ARG A 76 -1.750 -10.809 5.769 1.00 64.10 H new ATOM 0 HA ARG A 76 -2.070 -13.736 5.680 1.00 0.02 H new ATOM 0 HB2 ARG A 76 -2.981 -13.370 7.933 1.00 53.04 H new ATOM 0 HB3 ARG A 76 -1.364 -12.707 7.801 1.00 53.04 H new ATOM 0 HG2 ARG A 76 -2.558 -10.424 7.299 1.00 34.33 H new ATOM 0 HG3 ARG A 76 -4.003 -11.198 7.919 1.00 34.33 H new ATOM 0 HD2 ARG A 76 -2.898 -11.650 10.073 1.00 4.31 H new ATOM 0 HD3 ARG A 76 -1.375 -11.035 9.461 1.00 4.31 H new ATOM 0 HE ARG A 76 -3.477 -9.049 9.196 1.00 45.34 H new ATOM 0 HH11 ARG A 76 -1.233 -10.482 11.521 1.00 45.11 H new ATOM 0 HH12 ARG A 76 -1.255 -9.068 12.580 1.00 45.11 H new ATOM 0 HH21 ARG A 76 -3.502 -7.245 10.591 1.00 62.52 H new ATOM 0 HH22 ARG A 76 -2.522 -7.260 12.061 1.00 62.52 H new ATOM 1091 N SER A 77 -4.486 -13.823 5.154 1.00 15.25 N ATOM 1092 CA SER A 77 -5.865 -13.930 4.718 1.00 11.12 C ATOM 1093 C SER A 77 -6.714 -14.507 5.844 1.00 23.15 C ATOM 1094 O SER A 77 -6.191 -15.008 6.849 1.00 3.15 O ATOM 1095 CB SER A 77 -5.893 -14.855 3.491 1.00 21.15 C ATOM 1096 OG SER A 77 -5.635 -16.204 3.804 1.00 42.12 O ATOM 0 H SER A 77 -4.022 -14.727 5.245 1.00 15.25 H new ATOM 0 HA SER A 77 -6.270 -12.952 4.458 1.00 11.12 H new ATOM 0 HB2 SER A 77 -6.869 -14.781 3.011 1.00 21.15 H new ATOM 0 HB3 SER A 77 -5.155 -14.510 2.767 1.00 21.15 H new ATOM 0 HG SER A 77 -4.800 -16.486 3.375 1.00 42.12 H new ATOM 1101 N HIS A 78 -8.023 -14.539 5.598 1.00 21.41 N ATOM 1102 CA HIS A 78 -8.985 -15.309 6.373 1.00 31.32 C ATOM 1103 C HIS A 78 -9.203 -16.706 5.757 1.00 3.21 C ATOM 1104 O HIS A 78 -10.207 -17.361 6.031 1.00 75.20 O ATOM 1105 CB HIS A 78 -10.284 -14.502 6.514 1.00 74.30 C ATOM 1106 CG HIS A 78 -10.876 -14.603 7.895 1.00 51.13 C ATOM 1107 ND1 HIS A 78 -10.828 -13.626 8.867 1.00 64.31 N ATOM 1108 CD2 HIS A 78 -11.494 -15.699 8.432 1.00 3.31 C ATOM 1109 CE1 HIS A 78 -11.414 -14.127 9.967 1.00 34.14 C ATOM 1110 NE2 HIS A 78 -11.840 -15.386 9.752 1.00 3.42 N ATOM 0 H HIS A 78 -8.451 -14.016 4.834 1.00 21.41 H new ATOM 0 HA HIS A 78 -8.596 -15.486 7.375 1.00 31.32 H new ATOM 0 HB2 HIS A 78 -10.085 -13.456 6.283 1.00 74.30 H new ATOM 0 HB3 HIS A 78 -11.011 -14.858 5.783 1.00 74.30 H new ATOM 0 HD2 HIS A 78 -11.681 -16.636 7.929 1.00 3.31 H new ATOM 0 HE1 HIS A 78 -11.528 -13.592 10.898 1.00 34.14 H new ATOM 0 HE2 HIS A 78 -12.319 -15.991 10.418 1.00 3.42 H new ATOM 1117 N GLU A 79 -8.294 -17.182 4.897 1.00 12.24 N ATOM 1118 CA GLU A 79 -8.273 -18.563 4.410 1.00 43.04 C ATOM 1119 C GLU A 79 -7.250 -19.400 5.199 1.00 63.10 C ATOM 1120 O GLU A 79 -6.841 -20.480 4.760 1.00 44.01 O ATOM 1121 CB GLU A 79 -8.097 -18.576 2.871 1.00 24.24 C ATOM 1122 CG GLU A 79 -9.424 -18.810 2.133 1.00 42.44 C ATOM 1123 CD GLU A 79 -9.942 -20.236 2.300 1.00 4.11 C ATOM 1124 OE1 GLU A 79 -10.496 -20.536 3.380 1.00 21.22 O ATOM 1125 OE2 GLU A 79 -9.795 -21.067 1.372 1.00 35.34 O ATOM 0 H GLU A 79 -7.542 -16.608 4.515 1.00 12.24 H new ATOM 0 HA GLU A 79 -9.229 -19.052 4.596 1.00 43.04 H new ATOM 0 HB2 GLU A 79 -7.667 -17.627 2.549 1.00 24.24 H new ATOM 0 HB3 GLU A 79 -7.388 -19.357 2.595 1.00 24.24 H new ATOM 0 HG2 GLU A 79 -10.171 -18.109 2.505 1.00 42.44 H new ATOM 0 HG3 GLU A 79 -9.289 -18.598 1.072 1.00 42.44 H new ATOM 1130 N GLY A 80 -6.848 -18.904 6.376 1.00 32.25 N ATOM 1131 CA GLY A 80 -5.893 -19.515 7.291 1.00 63.30 C ATOM 1132 C GLY A 80 -4.463 -19.411 6.804 1.00 35.53 C ATOM 1133 O GLY A 80 -3.559 -19.975 7.419 1.00 52.20 O ATOM 0 H GLY A 80 -7.204 -18.016 6.729 1.00 32.25 H new ATOM 0 HA2 GLY A 80 -5.975 -19.037 8.267 1.00 63.30 H new ATOM 0 HA3 GLY A 80 -6.150 -20.565 7.428 1.00 63.30 H new ATOM 1137 N GLU A 81 -4.233 -18.677 5.722 1.00 11.45 N ATOM 1138 CA GLU A 81 -2.994 -18.721 4.985 1.00 1.03 C ATOM 1139 C GLU A 81 -2.490 -17.307 4.717 1.00 13.32 C ATOM 1140 O GLU A 81 -3.039 -16.323 5.224 1.00 63.14 O ATOM 1141 CB GLU A 81 -3.186 -19.624 3.749 1.00 2.15 C ATOM 1142 CG GLU A 81 -4.310 -19.242 2.768 1.00 35.21 C ATOM 1143 CD GLU A 81 -3.855 -18.216 1.740 1.00 32.45 C ATOM 1144 OE1 GLU A 81 -3.878 -17.010 2.080 1.00 64.31 O ATOM 1145 OE2 GLU A 81 -3.460 -18.625 0.626 1.00 20.42 O ATOM 0 H GLU A 81 -4.917 -18.028 5.333 1.00 11.45 H new ATOM 0 HA GLU A 81 -2.189 -19.180 5.559 1.00 1.03 H new ATOM 0 HB2 GLU A 81 -2.247 -19.644 3.196 1.00 2.15 H new ATOM 0 HB3 GLU A 81 -3.372 -20.640 4.098 1.00 2.15 H new ATOM 0 HG2 GLU A 81 -4.661 -20.137 2.254 1.00 35.21 H new ATOM 0 HG3 GLU A 81 -5.157 -18.843 3.326 1.00 35.21 H new ATOM 1150 N THR A 82 -1.386 -17.196 3.983 1.00 2.24 N ATOM 1151 CA THR A 82 -0.781 -15.916 3.666 1.00 73.54 C ATOM 1152 C THR A 82 -0.274 -16.015 2.219 1.00 51.11 C ATOM 1153 O THR A 82 0.317 -17.051 1.893 1.00 53.20 O ATOM 1154 CB THR A 82 0.330 -15.630 4.711 1.00 72.31 C ATOM 1155 OG1 THR A 82 1.390 -16.565 4.580 1.00 22.44 O ATOM 1156 CG2 THR A 82 -0.078 -15.762 6.186 1.00 35.51 C ATOM 0 H THR A 82 -0.888 -17.996 3.593 1.00 2.24 H new ATOM 0 HA THR A 82 -1.474 -15.076 3.721 1.00 73.54 H new ATOM 0 HB THR A 82 0.592 -14.594 4.494 1.00 72.31 H new ATOM 0 HG1 THR A 82 1.268 -17.085 3.759 1.00 22.44 H new ATOM 0 HG21 THR A 82 0.779 -15.539 6.822 1.00 35.51 H new ATOM 0 HG22 THR A 82 -0.884 -15.062 6.405 1.00 35.51 H new ATOM 0 HG23 THR A 82 -0.419 -16.779 6.380 1.00 35.51 H new ATOM 1164 N ALA A 83 -0.446 -14.985 1.376 1.00 64.11 N ATOM 1165 CA ALA A 83 0.151 -14.919 0.029 1.00 12.21 C ATOM 1166 C ALA A 83 0.848 -13.570 -0.150 1.00 22.32 C ATOM 1167 O ALA A 83 0.336 -12.569 0.361 1.00 23.32 O ATOM 1168 CB ALA A 83 -0.923 -15.077 -1.046 1.00 23.52 C ATOM 0 H ALA A 83 -1.008 -14.167 1.610 1.00 64.11 H new ATOM 0 HA ALA A 83 0.872 -15.730 -0.073 1.00 12.21 H new ATOM 0 HB1 ALA A 83 -0.461 -15.025 -2.032 1.00 23.52 H new ATOM 0 HB2 ALA A 83 -1.418 -16.041 -0.927 1.00 23.52 H new ATOM 0 HB3 ALA A 83 -1.657 -14.278 -0.947 1.00 23.52 H new ATOM 1174 N TYR A 84 2.067 -13.538 -0.702 1.00 74.40 N ATOM 1175 CA TYR A 84 2.885 -12.321 -0.669 1.00 40.23 C ATOM 1176 C TYR A 84 2.284 -11.254 -1.581 1.00 15.12 C ATOM 1177 O TYR A 84 1.616 -11.593 -2.557 1.00 63.23 O ATOM 1178 CB TYR A 84 4.348 -12.611 -1.052 1.00 54.20 C ATOM 1179 CG TYR A 84 4.627 -12.793 -2.538 1.00 34.31 C ATOM 1180 CD1 TYR A 84 4.853 -11.668 -3.358 1.00 53.41 C ATOM 1181 CD2 TYR A 84 4.650 -14.081 -3.107 1.00 34.42 C ATOM 1182 CE1 TYR A 84 5.055 -11.825 -4.741 1.00 63.51 C ATOM 1183 CE2 TYR A 84 4.863 -14.245 -4.487 1.00 52.03 C ATOM 1184 CZ TYR A 84 5.044 -13.115 -5.316 1.00 42.22 C ATOM 1185 OH TYR A 84 5.201 -13.258 -6.664 1.00 14.34 O ATOM 0 H TYR A 84 2.504 -14.331 -1.171 1.00 74.40 H new ATOM 0 HA TYR A 84 2.886 -11.945 0.354 1.00 40.23 H new ATOM 0 HB2 TYR A 84 4.968 -11.793 -0.684 1.00 54.20 H new ATOM 0 HB3 TYR A 84 4.667 -13.513 -0.530 1.00 54.20 H new ATOM 0 HD1 TYR A 84 4.871 -10.680 -2.921 1.00 53.41 H new ATOM 0 HD2 TYR A 84 4.503 -14.948 -2.480 1.00 34.42 H new ATOM 0 HE1 TYR A 84 5.219 -10.958 -5.364 1.00 63.51 H new ATOM 0 HE2 TYR A 84 4.888 -15.237 -4.914 1.00 52.03 H new ATOM 0 HH TYR A 84 5.171 -14.209 -6.898 1.00 14.34 H new ATOM 1194 N ILE A 85 2.589 -9.982 -1.321 1.00 23.51 N ATOM 1195 CA ILE A 85 2.159 -8.877 -2.171 1.00 20.33 C ATOM 1196 C ILE A 85 3.346 -8.072 -2.664 1.00 34.22 C ATOM 1197 O ILE A 85 4.442 -8.117 -2.096 1.00 60.23 O ATOM 1198 CB ILE A 85 1.153 -7.970 -1.436 1.00 72.42 C ATOM 1199 CG1 ILE A 85 1.783 -7.231 -0.227 1.00 55.42 C ATOM 1200 CG2 ILE A 85 -0.101 -8.774 -1.063 1.00 14.01 C ATOM 1201 CD1 ILE A 85 1.260 -5.804 -0.059 1.00 22.14 C ATOM 0 H ILE A 85 3.141 -9.691 -0.514 1.00 23.51 H new ATOM 0 HA ILE A 85 1.657 -9.305 -3.039 1.00 20.33 H new ATOM 0 HB ILE A 85 0.850 -7.176 -2.118 1.00 72.42 H new ATOM 0 HG12 ILE A 85 1.580 -7.796 0.683 1.00 55.42 H new ATOM 0 HG13 ILE A 85 2.866 -7.203 -0.350 1.00 55.42 H new ATOM 0 HG21 ILE A 85 -0.807 -8.126 -0.544 1.00 14.01 H new ATOM 0 HG22 ILE A 85 -0.565 -9.165 -1.968 1.00 14.01 H new ATOM 0 HG23 ILE A 85 0.178 -9.602 -0.412 1.00 14.01 H new ATOM 0 HD11 ILE A 85 1.739 -5.340 0.804 1.00 22.14 H new ATOM 0 HD12 ILE A 85 1.487 -5.226 -0.955 1.00 22.14 H new ATOM 0 HD13 ILE A 85 0.181 -5.828 0.094 1.00 22.14 H new ATOM 1212 N ARG A 86 3.079 -7.229 -3.659 1.00 15.12 N ATOM 1213 CA ARG A 86 3.918 -6.089 -3.997 1.00 64.14 C ATOM 1214 C ARG A 86 3.026 -4.854 -4.037 1.00 60.53 C ATOM 1215 O ARG A 86 1.828 -4.960 -4.322 1.00 51.20 O ATOM 1216 CB ARG A 86 4.659 -6.313 -5.313 1.00 53.44 C ATOM 1217 CG ARG A 86 5.330 -7.698 -5.412 1.00 53.12 C ATOM 1218 CD ARG A 86 6.706 -7.550 -6.049 1.00 1.11 C ATOM 1219 NE ARG A 86 7.283 -8.840 -6.459 1.00 61.11 N ATOM 1220 CZ ARG A 86 7.055 -9.515 -7.592 1.00 22.23 C ATOM 1221 NH1 ARG A 86 6.180 -9.088 -8.497 1.00 53.41 N ATOM 1222 NH2 ARG A 86 7.735 -10.629 -7.798 1.00 63.23 N ATOM 0 H ARG A 86 2.260 -7.323 -4.260 1.00 15.12 H new ATOM 0 HA ARG A 86 4.694 -5.952 -3.244 1.00 64.14 H new ATOM 0 HB2 ARG A 86 3.958 -6.197 -6.140 1.00 53.44 H new ATOM 0 HB3 ARG A 86 5.419 -5.540 -5.429 1.00 53.44 H new ATOM 0 HG2 ARG A 86 5.422 -8.141 -4.420 1.00 53.12 H new ATOM 0 HG3 ARG A 86 4.713 -8.372 -6.006 1.00 53.12 H new ATOM 0 HD2 ARG A 86 6.631 -6.897 -6.919 1.00 1.11 H new ATOM 0 HD3 ARG A 86 7.379 -7.064 -5.342 1.00 1.11 H new ATOM 0 HE ARG A 86 7.934 -9.271 -5.802 1.00 61.11 H new ATOM 0 HH11 ARG A 86 5.661 -8.224 -8.337 1.00 53.41 H new ATOM 0 HH12 ARG A 86 6.027 -9.624 -9.351 1.00 53.41 H new ATOM 0 HH21 ARG A 86 8.410 -10.950 -7.104 1.00 63.23 H new ATOM 0 HH22 ARG A 86 7.585 -11.168 -8.651 1.00 63.23 H new ATOM 1233 N VAL A 87 3.608 -3.690 -3.768 1.00 55.52 N ATOM 1234 CA VAL A 87 2.937 -2.394 -3.812 1.00 14.55 C ATOM 1235 C VAL A 87 3.464 -1.597 -5.005 1.00 72.20 C ATOM 1236 O VAL A 87 4.634 -1.746 -5.392 1.00 23.01 O ATOM 1237 CB VAL A 87 3.100 -1.674 -2.449 1.00 53.23 C ATOM 1238 CG1 VAL A 87 4.419 -0.939 -2.220 1.00 2.41 C ATOM 1239 CG2 VAL A 87 1.987 -0.646 -2.210 1.00 4.42 C ATOM 0 H VAL A 87 4.591 -3.620 -3.505 1.00 55.52 H new ATOM 0 HA VAL A 87 1.864 -2.510 -3.964 1.00 14.55 H new ATOM 0 HB VAL A 87 3.060 -2.510 -1.751 1.00 53.23 H new ATOM 0 HG11 VAL A 87 4.412 -0.477 -1.233 1.00 2.41 H new ATOM 0 HG12 VAL A 87 5.246 -1.647 -2.283 1.00 2.41 H new ATOM 0 HG13 VAL A 87 4.543 -0.168 -2.980 1.00 2.41 H new ATOM 0 HG21 VAL A 87 2.138 -0.164 -1.244 1.00 4.42 H new ATOM 0 HG22 VAL A 87 2.011 0.106 -2.999 1.00 4.42 H new ATOM 0 HG23 VAL A 87 1.020 -1.149 -2.217 1.00 4.42 H new ATOM 1249 N LYS A 88 2.619 -0.741 -5.577 1.00 64.43 N ATOM 1250 CA LYS A 88 3.000 0.274 -6.550 1.00 11.33 C ATOM 1251 C LYS A 88 2.225 1.551 -6.256 1.00 15.35 C ATOM 1252 O LYS A 88 1.239 1.525 -5.518 1.00 24.12 O ATOM 1253 CB LYS A 88 2.739 -0.208 -7.987 1.00 20.12 C ATOM 1254 CG LYS A 88 1.265 -0.571 -8.233 1.00 44.21 C ATOM 1255 CD LYS A 88 0.917 -0.658 -9.718 1.00 22.21 C ATOM 1256 CE LYS A 88 1.333 -1.982 -10.359 1.00 51.40 C ATOM 1257 NZ LYS A 88 1.114 -1.950 -11.819 1.00 72.11 N ATOM 0 H LYS A 88 1.621 -0.737 -5.368 1.00 64.43 H new ATOM 0 HA LYS A 88 4.069 0.469 -6.467 1.00 11.33 H new ATOM 0 HB2 LYS A 88 3.039 0.572 -8.687 1.00 20.12 H new ATOM 0 HB3 LYS A 88 3.362 -1.078 -8.193 1.00 20.12 H new ATOM 0 HG2 LYS A 88 1.046 -1.527 -7.757 1.00 44.21 H new ATOM 0 HG3 LYS A 88 0.628 0.175 -7.758 1.00 44.21 H new ATOM 0 HD2 LYS A 88 -0.158 -0.525 -9.841 1.00 22.21 H new ATOM 0 HD3 LYS A 88 1.403 0.162 -10.247 1.00 22.21 H new ATOM 0 HE2 LYS A 88 2.384 -2.178 -10.149 1.00 51.40 H new ATOM 0 HE3 LYS A 88 0.762 -2.799 -9.919 1.00 51.40 H new ATOM 0 HZ1 LYS A 88 1.403 -2.859 -12.233 1.00 72.11 H new ATOM 0 HZ2 LYS A 88 0.106 -1.785 -12.015 1.00 72.11 H new ATOM 0 HZ3 LYS A 88 1.678 -1.183 -12.238 1.00 72.11 H new ATOM 1267 N VAL A 89 2.658 2.638 -6.875 1.00 1.45 N ATOM 1268 CA VAL A 89 2.018 3.933 -6.874 1.00 72.01 C ATOM 1269 C VAL A 89 0.920 3.853 -7.938 1.00 11.44 C ATOM 1270 O VAL A 89 1.116 3.209 -8.976 1.00 44.53 O ATOM 1271 CB VAL A 89 3.086 4.991 -7.237 1.00 3.52 C ATOM 1272 CG1 VAL A 89 2.543 6.415 -7.146 1.00 2.35 C ATOM 1273 CG2 VAL A 89 4.372 4.905 -6.399 1.00 44.34 C ATOM 0 H VAL A 89 3.518 2.633 -7.423 1.00 1.45 H new ATOM 0 HA VAL A 89 1.587 4.207 -5.911 1.00 72.01 H new ATOM 0 HB VAL A 89 3.344 4.754 -8.269 1.00 3.52 H new ATOM 0 HG11 VAL A 89 3.330 7.122 -7.410 1.00 2.35 H new ATOM 0 HG12 VAL A 89 1.706 6.530 -7.835 1.00 2.35 H new ATOM 0 HG13 VAL A 89 2.205 6.611 -6.128 1.00 2.35 H new ATOM 0 HG21 VAL A 89 5.067 5.682 -6.718 1.00 44.34 H new ATOM 0 HG22 VAL A 89 4.130 5.045 -5.346 1.00 44.34 H new ATOM 0 HG23 VAL A 89 4.832 3.927 -6.538 1.00 44.34 H new ATOM 1283 N ASP A 90 -0.214 4.503 -7.701 1.00 4.22 N ATOM 1284 CA ASP A 90 -1.254 4.703 -8.700 1.00 40.41 C ATOM 1285 C ASP A 90 -0.865 5.846 -9.624 1.00 31.15 C ATOM 1286 O ASP A 90 -0.487 6.922 -9.099 1.00 22.25 O ATOM 1287 CB ASP A 90 -2.581 4.999 -8.007 1.00 73.21 C ATOM 1288 CG ASP A 90 -3.732 5.012 -9.009 1.00 4.43 C ATOM 1289 OD1 ASP A 90 -3.970 3.954 -9.638 1.00 21.43 O ATOM 1290 OD2 ASP A 90 -4.457 6.021 -9.098 1.00 22.42 O ATOM 0 H ASP A 90 -0.439 4.912 -6.794 1.00 4.22 H new ATOM 0 HA ASP A 90 -1.367 3.798 -9.296 1.00 40.41 H new ATOM 0 HB2 ASP A 90 -2.770 4.248 -7.240 1.00 73.21 H new ATOM 0 HB3 ASP A 90 -2.524 5.963 -7.501 1.00 73.21 H new