USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=18 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 48 TYR OH : rot 135:sc= 0.103 USER MOD Set 1.2: A 52 THR OG1 : rot -60:sc= 1.34 USER MOD Single : A 14 SER OG : rot 33:sc=7.84e-05 USER MOD Single : A 16 ASN : amide:sc= -0.122 X(o=-0.12,f=-0.0073) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0.00499 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 LYS NZ :NH3+ -124:sc= 1.27 (180deg=-0.187) USER MOD Single : A 35 HIS : no HE2:sc= 0.313 K(o=0.31,f=-5.9!) USER MOD Single : A 36 MET CE :methyl 180:sc= -1.47 (180deg=-1.47) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot -114:sc= 0.756 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -177:sc= -1.58 (180deg=-1.62) USER MOD Single : A 64 THR OG1 : rot 74:sc= 0.18 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 69 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0398) USER MOD Single : A 72 ASN : amide:sc= -0.0802 K(o=-0.08,f=-0.85) USER MOD Single : A 73 THR OG1 : rot -123:sc= 1.21 USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 SER OG : rot 179:sc= 1.15 USER MOD Single : A 78 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 82 THR OG1 : rot -150:sc= -0.0797 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 -5.503 11.133 -7.163 1.00 14.40 N ATOM 180 CA SER A 14 -4.564 12.150 -6.708 1.00 32.23 C ATOM 181 C SER A 14 -3.234 11.462 -6.388 1.00 40.23 C ATOM 182 O SER A 14 -3.147 10.230 -6.386 1.00 14.23 O ATOM 183 CB SER A 14 -5.144 12.852 -5.466 1.00 1.30 C ATOM 184 OG SER A 14 -6.256 13.667 -5.792 1.00 72.15 O ATOM 0 HA SER A 14 -4.397 12.905 -7.476 1.00 32.23 H new ATOM 0 HB2 SER A 14 -5.445 12.103 -4.733 1.00 1.30 H new ATOM 0 HB3 SER A 14 -4.371 13.462 -4.999 1.00 1.30 H new ATOM 0 HG SER A 14 -6.753 13.262 -6.533 1.00 72.15 H new ATOM 189 N GLU A 15 -2.195 12.238 -6.085 1.00 4.43 N ATOM 190 CA GLU A 15 -0.801 11.811 -5.949 1.00 73.41 C ATOM 191 C GLU A 15 -0.523 11.174 -4.574 1.00 1.21 C ATOM 192 O GLU A 15 0.546 11.372 -3.995 1.00 33.31 O ATOM 193 CB GLU A 15 0.112 13.024 -6.219 1.00 4.01 C ATOM 194 CG GLU A 15 -0.001 13.598 -7.641 1.00 74.24 C ATOM 195 CD GLU A 15 0.130 15.119 -7.644 1.00 73.44 C ATOM 196 OE1 GLU A 15 1.273 15.623 -7.741 1.00 14.31 O ATOM 197 OE2 GLU A 15 -0.922 15.796 -7.546 1.00 22.53 O ATOM 0 H GLU A 15 -2.308 13.238 -5.918 1.00 4.43 H new ATOM 0 HA GLU A 15 -0.591 11.032 -6.681 1.00 73.41 H new ATOM 0 HB2 GLU A 15 -0.127 13.810 -5.503 1.00 4.01 H new ATOM 0 HB3 GLU A 15 1.147 12.732 -6.039 1.00 4.01 H new ATOM 0 HG2 GLU A 15 0.775 13.164 -8.272 1.00 74.24 H new ATOM 0 HG3 GLU A 15 -0.960 13.314 -8.074 1.00 74.24 H new ATOM 202 N ASN A 16 -1.487 10.463 -3.980 1.00 14.20 N ATOM 203 CA ASN A 16 -1.320 9.733 -2.715 1.00 51.13 C ATOM 204 C ASN A 16 -1.954 8.341 -2.855 1.00 51.21 C ATOM 205 O ASN A 16 -2.470 7.804 -1.882 1.00 43.45 O ATOM 206 CB ASN A 16 -1.817 10.511 -1.454 1.00 20.01 C ATOM 207 CG ASN A 16 -1.896 12.028 -1.567 1.00 42.33 C ATOM 208 OD1 ASN A 16 -2.942 12.617 -1.311 1.00 55.45 O ATOM 209 ND2 ASN A 16 -0.820 12.709 -1.925 1.00 0.31 N ATOM 0 H ASN A 16 -2.425 10.376 -4.372 1.00 14.20 H new ATOM 0 HA ASN A 16 -0.251 9.621 -2.532 1.00 51.13 H new ATOM 0 HB2 ASN A 16 -2.808 10.138 -1.194 1.00 20.01 H new ATOM 0 HB3 ASN A 16 -1.156 10.267 -0.622 1.00 20.01 H new ATOM 0 HD21 ASN A 16 -0.858 13.726 -1.989 1.00 0.31 H new ATOM 0 HD22 ASN A 16 0.048 12.217 -2.137 1.00 0.31 H new ATOM 215 N ARG A 17 -1.996 7.759 -4.061 1.00 4.20 N ATOM 216 CA ARG A 17 -2.805 6.569 -4.357 1.00 4.54 C ATOM 217 C ARG A 17 -1.893 5.413 -4.769 1.00 60.33 C ATOM 218 O ARG A 17 -0.863 5.647 -5.402 1.00 50.32 O ATOM 219 CB ARG A 17 -3.857 6.950 -5.419 1.00 4.14 C ATOM 220 CG ARG A 17 -5.167 6.152 -5.318 1.00 14.22 C ATOM 221 CD ARG A 17 -5.478 5.322 -6.560 1.00 34.00 C ATOM 222 NE ARG A 17 -6.900 4.932 -6.595 1.00 3.51 N ATOM 223 CZ ARG A 17 -7.730 5.057 -7.640 1.00 54.25 C ATOM 224 NH1 ARG A 17 -7.282 5.425 -8.836 1.00 64.21 N ATOM 225 NH2 ARG A 17 -9.022 4.809 -7.460 1.00 13.53 N ATOM 0 H ARG A 17 -1.467 8.102 -4.863 1.00 4.20 H new ATOM 0 HA ARG A 17 -3.346 6.219 -3.478 1.00 4.54 H new ATOM 0 HB2 ARG A 17 -4.083 8.012 -5.327 1.00 4.14 H new ATOM 0 HB3 ARG A 17 -3.428 6.800 -6.410 1.00 4.14 H new ATOM 0 HG2 ARG A 17 -5.113 5.490 -4.454 1.00 14.22 H new ATOM 0 HG3 ARG A 17 -5.990 6.844 -5.139 1.00 14.22 H new ATOM 0 HD2 ARG A 17 -5.232 5.894 -7.455 1.00 34.00 H new ATOM 0 HD3 ARG A 17 -4.852 4.429 -6.571 1.00 34.00 H new ATOM 0 HE ARG A 17 -7.289 4.529 -5.743 1.00 3.51 H new ATOM 0 HH11 ARG A 17 -6.290 5.618 -8.972 1.00 64.21 H new ATOM 0 HH12 ARG A 17 -7.931 5.514 -9.618 1.00 64.21 H new ATOM 0 HH21 ARG A 17 -9.364 4.530 -6.541 1.00 13.53 H new ATOM 0 HH22 ARG A 17 -9.672 4.898 -8.241 1.00 13.53 H new ATOM 236 N VAL A 18 -2.241 4.174 -4.411 1.00 71.24 N ATOM 237 CA VAL A 18 -1.389 2.999 -4.624 1.00 1.12 C ATOM 238 C VAL A 18 -2.238 1.795 -5.041 1.00 2.40 C ATOM 239 O VAL A 18 -3.470 1.849 -5.035 1.00 74.45 O ATOM 240 CB VAL A 18 -0.519 2.703 -3.377 1.00 71.23 C ATOM 241 CG1 VAL A 18 0.323 3.896 -2.955 1.00 73.42 C ATOM 242 CG2 VAL A 18 -1.310 2.225 -2.173 1.00 73.23 C ATOM 0 H VAL A 18 -3.130 3.955 -3.961 1.00 71.24 H new ATOM 0 HA VAL A 18 -0.698 3.211 -5.440 1.00 1.12 H new ATOM 0 HB VAL A 18 0.131 1.891 -3.704 1.00 71.23 H new ATOM 0 HG11 VAL A 18 0.913 3.633 -2.077 1.00 73.42 H new ATOM 0 HG12 VAL A 18 0.991 4.176 -3.770 1.00 73.42 H new ATOM 0 HG13 VAL A 18 -0.330 4.736 -2.716 1.00 73.42 H new ATOM 0 HG21 VAL A 18 -0.630 2.039 -1.341 1.00 73.23 H new ATOM 0 HG22 VAL A 18 -2.034 2.988 -1.887 1.00 73.23 H new ATOM 0 HG23 VAL A 18 -1.835 1.304 -2.425 1.00 73.23 H new ATOM 252 N VAL A 19 -1.590 0.677 -5.362 1.00 30.20 N ATOM 253 CA VAL A 19 -2.250 -0.594 -5.630 1.00 33.01 C ATOM 254 C VAL A 19 -1.474 -1.685 -4.891 1.00 21.00 C ATOM 255 O VAL A 19 -0.280 -1.530 -4.626 1.00 74.25 O ATOM 256 CB VAL A 19 -2.314 -0.841 -7.161 1.00 72.41 C ATOM 257 CG1 VAL A 19 -3.293 -1.960 -7.542 1.00 61.02 C ATOM 258 CG2 VAL A 19 -2.734 0.402 -7.965 1.00 23.13 C ATOM 0 H VAL A 19 -0.574 0.631 -5.444 1.00 30.20 H new ATOM 0 HA VAL A 19 -3.280 -0.594 -5.272 1.00 33.01 H new ATOM 0 HB VAL A 19 -1.291 -1.121 -7.415 1.00 72.41 H new ATOM 0 HG11 VAL A 19 -3.296 -2.088 -8.624 1.00 61.02 H new ATOM 0 HG12 VAL A 19 -2.984 -2.891 -7.067 1.00 61.02 H new ATOM 0 HG13 VAL A 19 -4.296 -1.697 -7.205 1.00 61.02 H new ATOM 0 HG21 VAL A 19 -2.758 0.157 -9.027 1.00 23.13 H new ATOM 0 HG22 VAL A 19 -3.725 0.725 -7.645 1.00 23.13 H new ATOM 0 HG23 VAL A 19 -2.018 1.205 -7.794 1.00 23.13 H new ATOM 268 N VAL A 20 -2.152 -2.790 -4.583 1.00 43.53 N ATOM 269 CA VAL A 20 -1.584 -4.019 -4.056 1.00 31.14 C ATOM 270 C VAL A 20 -1.798 -5.086 -5.120 1.00 70.35 C ATOM 271 O VAL A 20 -2.878 -5.156 -5.711 1.00 45.52 O ATOM 272 CB VAL A 20 -2.303 -4.381 -2.740 1.00 52.35 C ATOM 273 CG1 VAL A 20 -1.799 -5.708 -2.167 1.00 41.32 C ATOM 274 CG2 VAL A 20 -2.086 -3.266 -1.712 1.00 61.44 C ATOM 0 H VAL A 20 -3.163 -2.850 -4.702 1.00 43.53 H new ATOM 0 HA VAL A 20 -0.521 -3.923 -3.834 1.00 31.14 H new ATOM 0 HB VAL A 20 -3.365 -4.489 -2.958 1.00 52.35 H new ATOM 0 HG11 VAL A 20 -2.329 -5.929 -1.240 1.00 41.32 H new ATOM 0 HG12 VAL A 20 -1.978 -6.507 -2.887 1.00 41.32 H new ATOM 0 HG13 VAL A 20 -0.730 -5.635 -1.965 1.00 41.32 H new ATOM 0 HG21 VAL A 20 -2.595 -3.524 -0.783 1.00 61.44 H new ATOM 0 HG22 VAL A 20 -1.019 -3.150 -1.521 1.00 61.44 H new ATOM 0 HG23 VAL A 20 -2.490 -2.330 -2.099 1.00 61.44 H new ATOM 284 N SER A 21 -0.812 -5.959 -5.327 1.00 64.02 N ATOM 285 CA SER A 21 -0.961 -7.138 -6.164 1.00 42.23 C ATOM 286 C SER A 21 -0.339 -8.327 -5.453 1.00 51.42 C ATOM 287 O SER A 21 0.418 -8.142 -4.495 1.00 4.12 O ATOM 288 CB SER A 21 -0.364 -6.904 -7.554 1.00 54.13 C ATOM 289 OG SER A 21 0.796 -6.077 -7.553 1.00 34.31 O ATOM 0 H SER A 21 0.116 -5.863 -4.914 1.00 64.02 H new ATOM 0 HA SER A 21 -2.018 -7.350 -6.323 1.00 42.23 H new ATOM 0 HB2 SER A 21 -0.111 -7.867 -7.997 1.00 54.13 H new ATOM 0 HB3 SER A 21 -1.122 -6.449 -8.192 1.00 54.13 H new ATOM 0 HG SER A 21 1.124 -5.972 -8.471 1.00 34.31 H new ATOM 294 N GLY A 22 -0.643 -9.540 -5.915 1.00 44.43 N ATOM 295 CA GLY A 22 -0.183 -10.764 -5.282 1.00 13.33 C ATOM 296 C GLY A 22 -1.129 -11.266 -4.194 1.00 71.22 C ATOM 297 O GLY A 22 -0.790 -12.208 -3.482 1.00 43.11 O ATOM 0 H GLY A 22 -1.218 -9.696 -6.743 1.00 44.43 H new ATOM 0 HA2 GLY A 22 -0.068 -11.538 -6.041 1.00 13.33 H new ATOM 0 HA3 GLY A 22 0.803 -10.594 -4.848 1.00 13.33 H new ATOM 301 N LEU A 23 -2.308 -10.658 -4.025 1.00 10.42 N ATOM 302 CA LEU A 23 -3.220 -11.013 -2.939 1.00 52.31 C ATOM 303 C LEU A 23 -3.718 -12.463 -3.082 1.00 61.32 C ATOM 304 O LEU A 23 -3.701 -13.012 -4.191 1.00 22.41 O ATOM 305 CB LEU A 23 -4.386 -10.004 -2.874 1.00 43.40 C ATOM 306 CG LEU A 23 -3.971 -8.698 -2.173 1.00 12.21 C ATOM 307 CD1 LEU A 23 -4.828 -7.525 -2.636 1.00 21.13 C ATOM 308 CD2 LEU A 23 -4.064 -8.810 -0.654 1.00 73.01 C ATOM 0 H LEU A 23 -2.652 -9.914 -4.632 1.00 10.42 H new ATOM 0 HA LEU A 23 -2.678 -10.959 -1.995 1.00 52.31 H new ATOM 0 HB2 LEU A 23 -4.731 -9.781 -3.884 1.00 43.40 H new ATOM 0 HB3 LEU A 23 -5.225 -10.452 -2.342 1.00 43.40 H new ATOM 0 HG LEU A 23 -2.931 -8.520 -2.448 1.00 12.21 H new ATOM 0 HD11 LEU A 23 -4.510 -6.617 -2.123 1.00 21.13 H new ATOM 0 HD12 LEU A 23 -4.713 -7.393 -3.712 1.00 21.13 H new ATOM 0 HD13 LEU A 23 -5.874 -7.725 -2.405 1.00 21.13 H new ATOM 0 HD21 LEU A 23 -3.762 -7.866 -0.200 1.00 73.01 H new ATOM 0 HD22 LEU A 23 -5.091 -9.038 -0.368 1.00 73.01 H new ATOM 0 HD23 LEU A 23 -3.406 -9.606 -0.307 1.00 73.01 H new ATOM 319 N PRO A 24 -4.148 -13.096 -1.977 1.00 50.52 N ATOM 320 CA PRO A 24 -4.751 -14.426 -1.979 1.00 50.21 C ATOM 321 C PRO A 24 -6.206 -14.357 -2.465 1.00 65.24 C ATOM 322 O PRO A 24 -6.766 -13.259 -2.560 1.00 11.13 O ATOM 323 CB PRO A 24 -4.667 -14.869 -0.514 1.00 3.43 C ATOM 324 CG PRO A 24 -4.854 -13.562 0.243 1.00 30.42 C ATOM 325 CD PRO A 24 -4.137 -12.549 -0.634 1.00 13.33 C ATOM 0 HA PRO A 24 -4.249 -15.124 -2.649 1.00 50.21 H new ATOM 0 HB2 PRO A 24 -5.441 -15.595 -0.266 1.00 3.43 H new ATOM 0 HB3 PRO A 24 -3.708 -15.335 -0.286 1.00 3.43 H new ATOM 0 HG2 PRO A 24 -5.908 -13.314 0.365 1.00 30.42 H new ATOM 0 HG3 PRO A 24 -4.420 -13.609 1.242 1.00 30.42 H new ATOM 0 HD2 PRO A 24 -4.640 -11.583 -0.603 1.00 13.33 H new ATOM 0 HD3 PRO A 24 -3.116 -12.388 -0.288 1.00 13.33 H new ATOM 330 N PRO A 25 -6.876 -15.493 -2.723 1.00 34.02 N ATOM 331 CA PRO A 25 -8.238 -15.512 -3.233 1.00 14.15 C ATOM 332 C PRO A 25 -9.327 -15.173 -2.193 1.00 5.14 C ATOM 333 O PRO A 25 -10.498 -15.097 -2.578 1.00 53.50 O ATOM 334 CB PRO A 25 -8.430 -16.921 -3.800 1.00 3.51 C ATOM 335 CG PRO A 25 -7.516 -17.770 -2.917 1.00 72.32 C ATOM 336 CD PRO A 25 -6.320 -16.848 -2.698 1.00 52.21 C ATOM 0 HA PRO A 25 -8.358 -14.727 -3.980 1.00 14.15 H new ATOM 0 HB2 PRO A 25 -9.469 -17.245 -3.736 1.00 3.51 H new ATOM 0 HB3 PRO A 25 -8.143 -16.977 -4.850 1.00 3.51 H new ATOM 0 HG2 PRO A 25 -7.997 -18.041 -1.977 1.00 72.32 H new ATOM 0 HG3 PRO A 25 -7.227 -18.700 -3.407 1.00 72.32 H new ATOM 0 HD2 PRO A 25 -5.830 -17.056 -1.747 1.00 52.21 H new ATOM 0 HD3 PRO A 25 -5.571 -16.982 -3.478 1.00 52.21 H new ATOM 341 N SER A 26 -8.991 -14.992 -0.911 1.00 52.33 N ATOM 342 CA SER A 26 -9.933 -14.616 0.146 1.00 62.01 C ATOM 343 C SER A 26 -9.451 -13.366 0.911 1.00 72.14 C ATOM 344 O SER A 26 -9.635 -13.260 2.124 1.00 42.32 O ATOM 345 CB SER A 26 -10.203 -15.830 1.063 1.00 55.23 C ATOM 346 OG SER A 26 -11.572 -15.881 1.419 1.00 71.10 O ATOM 0 H SER A 26 -8.035 -15.106 -0.573 1.00 52.33 H new ATOM 0 HA SER A 26 -10.885 -14.333 -0.303 1.00 62.01 H new ATOM 0 HB2 SER A 26 -9.918 -16.750 0.553 1.00 55.23 H new ATOM 0 HB3 SER A 26 -9.589 -15.760 1.961 1.00 55.23 H new ATOM 0 HG SER A 26 -11.731 -16.655 1.999 1.00 71.10 H new ATOM 351 N GLY A 27 -8.799 -12.426 0.225 1.00 31.25 N ATOM 352 CA GLY A 27 -8.332 -11.189 0.794 1.00 74.31 C ATOM 353 C GLY A 27 -9.433 -10.149 0.764 1.00 54.51 C ATOM 354 O GLY A 27 -10.238 -10.070 -0.165 1.00 20.35 O ATOM 0 H GLY A 27 -8.582 -12.519 -0.767 1.00 31.25 H new ATOM 0 HA2 GLY A 27 -8.005 -11.353 1.821 1.00 74.31 H new ATOM 0 HA3 GLY A 27 -7.467 -10.829 0.238 1.00 74.31 H new ATOM 358 N SER A 28 -9.409 -9.307 1.788 1.00 52.54 N ATOM 359 CA SER A 28 -10.315 -8.181 1.939 1.00 64.33 C ATOM 360 C SER A 28 -9.628 -6.912 2.429 1.00 61.32 C ATOM 361 O SER A 28 -8.485 -6.911 2.889 1.00 3.23 O ATOM 362 CB SER A 28 -11.460 -8.566 2.868 1.00 34.05 C ATOM 363 OG SER A 28 -12.579 -7.763 2.561 1.00 54.43 O ATOM 0 H SER A 28 -8.742 -9.392 2.555 1.00 52.54 H new ATOM 0 HA SER A 28 -10.702 -7.947 0.947 1.00 64.33 H new ATOM 0 HB2 SER A 28 -11.707 -9.621 2.747 1.00 34.05 H new ATOM 0 HB3 SER A 28 -11.167 -8.424 3.908 1.00 34.05 H new ATOM 0 HG SER A 28 -13.324 -8.001 3.151 1.00 54.43 H new ATOM 368 N TRP A 29 -10.376 -5.812 2.337 1.00 14.41 N ATOM 369 CA TRP A 29 -9.965 -4.467 2.702 1.00 3.15 C ATOM 370 C TRP A 29 -9.751 -4.338 4.207 1.00 62.34 C ATOM 371 O TRP A 29 -8.954 -3.499 4.615 1.00 34.14 O ATOM 372 CB TRP A 29 -11.008 -3.467 2.191 1.00 31.43 C ATOM 373 CG TRP A 29 -12.417 -3.748 2.585 1.00 71.40 C ATOM 374 CD1 TRP A 29 -13.344 -4.328 1.797 1.00 35.43 C ATOM 375 CD2 TRP A 29 -13.057 -3.527 3.878 1.00 54.52 C ATOM 376 NE1 TRP A 29 -14.498 -4.511 2.525 1.00 13.43 N ATOM 377 CE2 TRP A 29 -14.375 -4.058 3.818 1.00 13.24 C ATOM 378 CE3 TRP A 29 -12.637 -2.982 5.110 1.00 15.15 C ATOM 379 CZ2 TRP A 29 -15.229 -4.083 4.931 1.00 53.40 C ATOM 380 CZ3 TRP A 29 -13.483 -3.007 6.235 1.00 74.03 C ATOM 381 CH2 TRP A 29 -14.770 -3.559 6.150 1.00 2.42 C ATOM 0 H TRP A 29 -11.334 -5.843 1.987 1.00 14.41 H new ATOM 0 HA TRP A 29 -9.006 -4.247 2.234 1.00 3.15 H new ATOM 0 HB2 TRP A 29 -10.740 -2.474 2.552 1.00 31.43 H new ATOM 0 HB3 TRP A 29 -10.953 -3.437 1.103 1.00 31.43 H new ATOM 0 HD1 TRP A 29 -13.204 -4.604 0.762 1.00 35.43 H new ATOM 0 HE1 TRP A 29 -15.347 -4.934 2.149 1.00 13.43 H new ATOM 0 HE3 TRP A 29 -11.655 -2.540 5.191 1.00 15.15 H new ATOM 0 HZ2 TRP A 29 -16.223 -4.498 4.851 1.00 53.40 H new ATOM 0 HZ3 TRP A 29 -13.138 -2.597 7.173 1.00 74.03 H new ATOM 0 HH2 TRP A 29 -15.407 -3.581 7.022 1.00 2.42 H new ATOM 391 N GLN A 30 -10.418 -5.162 5.027 1.00 73.31 N ATOM 392 CA GLN A 30 -10.214 -5.178 6.471 1.00 73.21 C ATOM 393 C GLN A 30 -8.748 -5.496 6.725 1.00 51.33 C ATOM 394 O GLN A 30 -8.018 -4.669 7.276 1.00 34.01 O ATOM 395 CB GLN A 30 -11.119 -6.224 7.150 1.00 64.40 C ATOM 396 CG GLN A 30 -12.137 -5.662 8.155 1.00 14.23 C ATOM 397 CD GLN A 30 -11.715 -5.919 9.602 1.00 4.51 C ATOM 398 OE1 GLN A 30 -12.273 -6.774 10.282 1.00 60.31 O ATOM 399 NE2 GLN A 30 -10.700 -5.231 10.109 1.00 51.10 N ATOM 0 H GLN A 30 -11.113 -5.834 4.702 1.00 73.31 H new ATOM 0 HA GLN A 30 -10.475 -4.208 6.894 1.00 73.21 H new ATOM 0 HB2 GLN A 30 -11.660 -6.768 6.376 1.00 64.40 H new ATOM 0 HB3 GLN A 30 -10.487 -6.947 7.665 1.00 64.40 H new ATOM 0 HG2 GLN A 30 -12.250 -4.590 7.995 1.00 14.23 H new ATOM 0 HG3 GLN A 30 -13.112 -6.115 7.976 1.00 14.23 H new ATOM 0 HE21 GLN A 30 -10.234 -4.520 9.546 1.00 51.10 H new ATOM 0 HE22 GLN A 30 -10.386 -5.414 11.062 1.00 51.10 H new ATOM 406 N ASP A 31 -8.332 -6.682 6.282 1.00 64.00 N ATOM 407 CA ASP A 31 -6.991 -7.187 6.508 1.00 44.11 C ATOM 408 C ASP A 31 -5.980 -6.290 5.809 1.00 13.45 C ATOM 409 O ASP A 31 -4.935 -6.003 6.385 1.00 54.22 O ATOM 410 CB ASP A 31 -6.889 -8.670 6.102 1.00 32.43 C ATOM 411 CG ASP A 31 -7.426 -9.555 7.230 1.00 51.10 C ATOM 412 OD1 ASP A 31 -6.922 -9.457 8.376 1.00 43.24 O ATOM 413 OD2 ASP A 31 -8.443 -10.247 6.977 1.00 4.22 O ATOM 0 H ASP A 31 -8.926 -7.320 5.752 1.00 64.00 H new ATOM 0 HA ASP A 31 -6.756 -7.157 7.572 1.00 44.11 H new ATOM 0 HB2 ASP A 31 -7.456 -8.846 5.188 1.00 32.43 H new ATOM 0 HB3 ASP A 31 -5.852 -8.927 5.888 1.00 32.43 H new ATOM 417 N LEU A 32 -6.318 -5.740 4.637 1.00 72.10 N ATOM 418 CA LEU A 32 -5.467 -4.786 3.928 1.00 43.22 C ATOM 419 C LEU A 32 -5.164 -3.594 4.829 1.00 2.42 C ATOM 420 O LEU A 32 -3.997 -3.275 5.050 1.00 4.21 O ATOM 421 CB LEU A 32 -6.136 -4.329 2.617 1.00 75.10 C ATOM 422 CG LEU A 32 -5.205 -4.020 1.430 1.00 41.30 C ATOM 423 CD1 LEU A 32 -4.248 -2.873 1.750 1.00 32.23 C ATOM 424 CD2 LEU A 32 -4.385 -5.239 0.999 1.00 2.41 C ATOM 0 H LEU A 32 -7.193 -5.947 4.155 1.00 72.10 H new ATOM 0 HA LEU A 32 -4.528 -5.275 3.669 1.00 43.22 H new ATOM 0 HB2 LEU A 32 -6.837 -5.104 2.306 1.00 75.10 H new ATOM 0 HB3 LEU A 32 -6.723 -3.435 2.829 1.00 75.10 H new ATOM 0 HG LEU A 32 -5.860 -3.731 0.608 1.00 41.30 H new ATOM 0 HD11 LEU A 32 -3.607 -2.683 0.889 1.00 32.23 H new ATOM 0 HD12 LEU A 32 -4.821 -1.975 1.981 1.00 32.23 H new ATOM 0 HD13 LEU A 32 -3.633 -3.141 2.609 1.00 32.23 H new ATOM 0 HD21 LEU A 32 -3.745 -4.969 0.159 1.00 2.41 H new ATOM 0 HD22 LEU A 32 -3.768 -5.575 1.832 1.00 2.41 H new ATOM 0 HD23 LEU A 32 -5.058 -6.042 0.699 1.00 2.41 H new ATOM 435 N LYS A 33 -6.201 -2.945 5.363 1.00 11.44 N ATOM 436 CA LYS A 33 -6.031 -1.741 6.160 1.00 21.23 C ATOM 437 C LYS A 33 -5.329 -2.038 7.482 1.00 61.22 C ATOM 438 O LYS A 33 -4.689 -1.157 8.058 1.00 40.50 O ATOM 439 CB LYS A 33 -7.391 -1.082 6.420 1.00 1.44 C ATOM 440 CG LYS A 33 -7.222 0.440 6.451 1.00 75.24 C ATOM 441 CD LYS A 33 -8.517 1.104 6.910 1.00 54.24 C ATOM 442 CE LYS A 33 -8.392 2.612 6.725 1.00 4.54 C ATOM 443 NZ LYS A 33 -9.627 3.300 7.132 1.00 52.14 N ATOM 0 H LYS A 33 -7.171 -3.240 5.253 1.00 11.44 H new ATOM 0 HA LYS A 33 -5.401 -1.054 5.595 1.00 21.23 H new ATOM 0 HB2 LYS A 33 -8.099 -1.364 5.641 1.00 1.44 H new ATOM 0 HB3 LYS A 33 -7.802 -1.433 7.367 1.00 1.44 H new ATOM 0 HG2 LYS A 33 -6.408 0.709 7.124 1.00 75.24 H new ATOM 0 HG3 LYS A 33 -6.950 0.803 5.460 1.00 75.24 H new ATOM 0 HD2 LYS A 33 -9.361 0.722 6.335 1.00 54.24 H new ATOM 0 HD3 LYS A 33 -8.712 0.868 7.956 1.00 54.24 H new ATOM 0 HE2 LYS A 33 -7.554 2.985 7.313 1.00 4.54 H new ATOM 0 HE3 LYS A 33 -8.174 2.837 5.681 1.00 4.54 H new ATOM 0 HZ1 LYS A 33 -9.980 3.876 6.341 1.00 52.14 H new ATOM 0 HZ2 LYS A 33 -10.346 2.596 7.396 1.00 52.14 H new ATOM 0 HZ3 LYS A 33 -9.429 3.915 7.947 1.00 52.14 H new ATOM 453 N ASP A 34 -5.465 -3.254 7.999 1.00 64.12 N ATOM 454 CA ASP A 34 -4.773 -3.651 9.223 1.00 42.13 C ATOM 455 C ASP A 34 -3.301 -3.980 8.970 1.00 40.51 C ATOM 456 O ASP A 34 -2.490 -3.941 9.895 1.00 55.23 O ATOM 457 CB ASP A 34 -5.480 -4.837 9.884 1.00 75.02 C ATOM 458 CG ASP A 34 -5.227 -4.784 11.385 1.00 20.43 C ATOM 459 OD1 ASP A 34 -5.847 -3.907 12.026 1.00 23.03 O ATOM 460 OD2 ASP A 34 -4.433 -5.593 11.920 1.00 21.03 O ATOM 0 H ASP A 34 -6.049 -3.984 7.590 1.00 64.12 H new ATOM 0 HA ASP A 34 -4.805 -2.798 9.901 1.00 42.13 H new ATOM 0 HB2 ASP A 34 -6.550 -4.800 9.680 1.00 75.02 H new ATOM 0 HB3 ASP A 34 -5.109 -5.775 9.472 1.00 75.02 H new ATOM 464 N HIS A 35 -2.939 -4.281 7.721 1.00 4.13 N ATOM 465 CA HIS A 35 -1.585 -4.583 7.280 1.00 62.20 C ATOM 466 C HIS A 35 -0.838 -3.312 6.883 1.00 54.50 C ATOM 467 O HIS A 35 0.215 -2.997 7.450 1.00 61.31 O ATOM 468 CB HIS A 35 -1.649 -5.580 6.095 1.00 73.30 C ATOM 469 CG HIS A 35 -1.425 -7.015 6.500 1.00 41.21 C ATOM 470 ND1 HIS A 35 -0.202 -7.575 6.782 1.00 42.11 N ATOM 471 CD2 HIS A 35 -2.373 -7.992 6.655 1.00 72.03 C ATOM 472 CE1 HIS A 35 -0.404 -8.859 7.109 1.00 51.11 C ATOM 473 NE2 HIS A 35 -1.709 -9.166 7.032 1.00 35.41 N ATOM 0 H HIS A 35 -3.616 -4.321 6.959 1.00 4.13 H new ATOM 0 HA HIS A 35 -1.034 -5.036 8.104 1.00 62.20 H new ATOM 0 HB2 HIS A 35 -2.623 -5.495 5.612 1.00 73.30 H new ATOM 0 HB3 HIS A 35 -0.900 -5.299 5.354 1.00 73.30 H new ATOM 0 HD1 HIS A 35 0.699 -7.098 6.748 1.00 42.11 H new ATOM 0 HD2 HIS A 35 -3.437 -7.878 6.513 1.00 72.03 H new ATOM 0 HE1 HIS A 35 0.375 -9.551 7.395 1.00 51.11 H new ATOM 480 N MET A 36 -1.357 -2.597 5.883 1.00 12.41 N ATOM 481 CA MET A 36 -0.613 -1.618 5.091 1.00 60.12 C ATOM 482 C MET A 36 -0.223 -0.346 5.859 1.00 52.55 C ATOM 483 O MET A 36 0.685 0.379 5.449 1.00 55.41 O ATOM 484 CB MET A 36 -1.448 -1.343 3.842 1.00 60.35 C ATOM 485 CG MET A 36 -0.732 -0.428 2.862 1.00 11.22 C ATOM 486 SD MET A 36 -1.455 -0.515 1.216 1.00 52.31 S ATOM 487 CE MET A 36 -0.037 -1.052 0.255 1.00 31.23 C ATOM 0 H MET A 36 -2.331 -2.686 5.595 1.00 12.41 H new ATOM 0 HA MET A 36 0.359 -2.029 4.820 1.00 60.12 H new ATOM 0 HB2 MET A 36 -1.684 -2.287 3.350 1.00 60.35 H new ATOM 0 HB3 MET A 36 -2.396 -0.890 4.133 1.00 60.35 H new ATOM 0 HG2 MET A 36 -0.776 0.599 3.225 1.00 11.22 H new ATOM 0 HG3 MET A 36 0.322 -0.703 2.811 1.00 11.22 H new ATOM 0 HE1 MET A 36 -0.324 -1.153 -0.792 1.00 31.23 H new ATOM 0 HE2 MET A 36 0.762 -0.316 0.343 1.00 31.23 H new ATOM 0 HE3 MET A 36 0.313 -2.014 0.630 1.00 31.23 H new ATOM 495 N ARG A 37 -0.819 -0.144 7.033 1.00 35.03 N ATOM 496 CA ARG A 37 -0.513 0.853 8.057 1.00 35.14 C ATOM 497 C ARG A 37 0.970 0.883 8.470 1.00 32.22 C ATOM 498 O ARG A 37 1.377 1.798 9.176 1.00 34.03 O ATOM 499 CB ARG A 37 -1.482 0.637 9.248 1.00 55.34 C ATOM 500 CG ARG A 37 -1.626 -0.809 9.781 1.00 54.14 C ATOM 501 CD ARG A 37 -0.384 -1.382 10.461 1.00 54.42 C ATOM 502 NE ARG A 37 0.084 -0.553 11.583 1.00 53.51 N ATOM 503 CZ ARG A 37 1.362 -0.333 11.914 1.00 71.32 C ATOM 504 NH1 ARG A 37 2.346 -1.020 11.345 1.00 54.44 N ATOM 505 NH2 ARG A 37 1.678 0.567 12.834 1.00 13.14 N ATOM 0 H ARG A 37 -1.603 -0.731 7.318 1.00 35.03 H new ATOM 0 HA ARG A 37 -0.673 1.848 7.641 1.00 35.14 H new ATOM 0 HB2 ARG A 37 -1.154 1.271 10.072 1.00 55.34 H new ATOM 0 HB3 ARG A 37 -2.470 0.988 8.950 1.00 55.34 H new ATOM 0 HG2 ARG A 37 -2.453 -0.836 10.490 1.00 54.14 H new ATOM 0 HG3 ARG A 37 -1.897 -1.460 8.950 1.00 54.14 H new ATOM 0 HD2 ARG A 37 -0.604 -2.386 10.824 1.00 54.42 H new ATOM 0 HD3 ARG A 37 0.416 -1.477 9.727 1.00 54.42 H new ATOM 0 HE ARG A 37 -0.629 -0.106 12.160 1.00 53.51 H new ATOM 0 HH11 ARG A 37 2.134 -1.729 10.643 1.00 54.44 H new ATOM 0 HH12 ARG A 37 3.314 -0.839 11.610 1.00 54.44 H new ATOM 0 HH21 ARG A 37 0.944 1.101 13.298 1.00 13.14 H new ATOM 0 HH22 ARG A 37 2.656 0.726 13.078 1.00 13.14 H new ATOM 516 N GLU A 38 1.796 -0.074 8.030 1.00 32.23 N ATOM 517 CA GLU A 38 3.243 -0.064 8.241 1.00 41.33 C ATOM 518 C GLU A 38 3.907 1.182 7.648 1.00 32.04 C ATOM 519 O GLU A 38 4.919 1.661 8.155 1.00 13.24 O ATOM 520 CB GLU A 38 3.862 -1.346 7.647 1.00 52.33 C ATOM 521 CG GLU A 38 5.124 -1.773 8.412 1.00 63.03 C ATOM 522 CD GLU A 38 5.903 -2.938 7.780 1.00 73.41 C ATOM 523 OE1 GLU A 38 5.357 -3.724 6.979 1.00 15.45 O ATOM 524 OE2 GLU A 38 7.107 -3.084 8.093 1.00 21.23 O ATOM 0 H GLU A 38 1.470 -0.888 7.510 1.00 32.23 H new ATOM 0 HA GLU A 38 3.424 -0.036 9.315 1.00 41.33 H new ATOM 0 HB2 GLU A 38 3.129 -2.152 7.676 1.00 52.33 H new ATOM 0 HB3 GLU A 38 4.111 -1.179 6.599 1.00 52.33 H new ATOM 0 HG2 GLU A 38 5.789 -0.913 8.495 1.00 63.03 H new ATOM 0 HG3 GLU A 38 4.839 -2.054 9.426 1.00 63.03 H new ATOM 529 N ALA A 39 3.333 1.712 6.571 1.00 14.20 N ATOM 530 CA ALA A 39 3.942 2.771 5.773 1.00 64.33 C ATOM 531 C ALA A 39 3.560 4.189 6.211 1.00 11.54 C ATOM 532 O ALA A 39 4.012 5.140 5.577 1.00 64.35 O ATOM 533 CB ALA A 39 3.614 2.537 4.299 1.00 13.40 C ATOM 0 H ALA A 39 2.421 1.414 6.224 1.00 14.20 H new ATOM 0 HA ALA A 39 5.019 2.714 5.934 1.00 64.33 H new ATOM 0 HB1 ALA A 39 4.066 3.325 3.696 1.00 13.40 H new ATOM 0 HB2 ALA A 39 4.009 1.570 3.987 1.00 13.40 H new ATOM 0 HB3 ALA A 39 2.533 2.549 4.160 1.00 13.40 H new ATOM 539 N GLY A 40 2.748 4.358 7.258 1.00 51.15 N ATOM 540 CA GLY A 40 2.359 5.672 7.750 1.00 22.42 C ATOM 541 C GLY A 40 0.920 5.612 8.222 1.00 20.13 C ATOM 542 O GLY A 40 0.656 5.022 9.270 1.00 54.14 O ATOM 0 H GLY A 40 2.344 3.584 7.785 1.00 51.15 H new ATOM 0 HA2 GLY A 40 3.012 5.977 8.568 1.00 22.42 H new ATOM 0 HA3 GLY A 40 2.467 6.417 6.962 1.00 22.42 H new ATOM 546 N ASP A 41 -0.013 6.156 7.437 1.00 21.44 N ATOM 547 CA ASP A 41 -1.442 6.049 7.714 1.00 71.44 C ATOM 548 C ASP A 41 -2.216 5.994 6.391 1.00 22.43 C ATOM 549 O ASP A 41 -1.757 6.489 5.357 1.00 1.44 O ATOM 550 CB ASP A 41 -1.903 7.209 8.615 1.00 61.23 C ATOM 551 CG ASP A 41 -3.129 6.855 9.464 1.00 74.24 C ATOM 552 OD1 ASP A 41 -3.938 5.987 9.055 1.00 23.23 O ATOM 553 OD2 ASP A 41 -3.298 7.450 10.553 1.00 42.11 O ATOM 0 H ASP A 41 0.204 6.683 6.591 1.00 21.44 H new ATOM 0 HA ASP A 41 -1.646 5.127 8.258 1.00 71.44 H new ATOM 0 HB2 ASP A 41 -1.084 7.499 9.273 1.00 61.23 H new ATOM 0 HB3 ASP A 41 -2.135 8.074 7.994 1.00 61.23 H new ATOM 557 N VAL A 42 -3.381 5.350 6.420 1.00 52.54 N ATOM 558 CA VAL A 42 -4.170 4.905 5.281 1.00 12.22 C ATOM 559 C VAL A 42 -5.634 5.137 5.657 1.00 22.22 C ATOM 560 O VAL A 42 -6.090 4.583 6.659 1.00 12.50 O ATOM 561 CB VAL A 42 -3.879 3.407 5.035 1.00 3.53 C ATOM 562 CG1 VAL A 42 -4.599 2.871 3.795 1.00 64.41 C ATOM 563 CG2 VAL A 42 -2.377 3.121 4.887 1.00 44.23 C ATOM 0 H VAL A 42 -3.827 5.110 7.305 1.00 52.54 H new ATOM 0 HA VAL A 42 -3.931 5.444 4.365 1.00 12.22 H new ATOM 0 HB VAL A 42 -4.257 2.895 5.920 1.00 3.53 H new ATOM 0 HG11 VAL A 42 -4.363 1.815 3.665 1.00 64.41 H new ATOM 0 HG12 VAL A 42 -5.675 2.989 3.920 1.00 64.41 H new ATOM 0 HG13 VAL A 42 -4.272 3.427 2.916 1.00 64.41 H new ATOM 0 HG21 VAL A 42 -2.225 2.055 4.716 1.00 44.23 H new ATOM 0 HG22 VAL A 42 -1.981 3.684 4.042 1.00 44.23 H new ATOM 0 HG23 VAL A 42 -1.858 3.420 5.798 1.00 44.23 H new ATOM 573 N CYS A 43 -6.377 5.949 4.897 1.00 1.11 N ATOM 574 CA CYS A 43 -7.747 6.295 5.260 1.00 72.41 C ATOM 575 C CYS A 43 -8.754 5.496 4.423 1.00 60.01 C ATOM 576 O CYS A 43 -9.721 4.971 4.977 1.00 13.51 O ATOM 577 CB CYS A 43 -7.938 7.813 5.156 1.00 64.42 C ATOM 578 SG CYS A 43 -9.545 8.290 5.852 1.00 21.21 S ATOM 0 H CYS A 43 -6.050 6.375 4.030 1.00 1.11 H new ATOM 0 HA CYS A 43 -7.937 6.016 6.297 1.00 72.41 H new ATOM 0 HB2 CYS A 43 -7.136 8.325 5.688 1.00 64.42 H new ATOM 0 HB3 CYS A 43 -7.878 8.124 4.113 1.00 64.42 H new ATOM 0 HG CYS A 43 -9.693 9.578 5.759 1.00 21.21 H new ATOM 583 N TYR A 44 -8.542 5.378 3.112 1.00 3.20 N ATOM 584 CA TYR A 44 -9.367 4.551 2.229 1.00 15.30 C ATOM 585 C TYR A 44 -9.076 3.057 2.458 1.00 55.43 C ATOM 586 O TYR A 44 -8.007 2.725 2.970 1.00 20.44 O ATOM 587 CB TYR A 44 -9.021 4.975 0.798 1.00 53.31 C ATOM 588 CG TYR A 44 -9.814 4.338 -0.327 1.00 43.22 C ATOM 589 CD1 TYR A 44 -11.214 4.405 -0.364 1.00 42.41 C ATOM 590 CD2 TYR A 44 -9.140 3.659 -1.348 1.00 11.10 C ATOM 591 CE1 TYR A 44 -11.935 3.800 -1.412 1.00 14.20 C ATOM 592 CE2 TYR A 44 -9.842 3.026 -2.384 1.00 63.05 C ATOM 593 CZ TYR A 44 -11.248 3.091 -2.420 1.00 73.34 C ATOM 594 OH TYR A 44 -11.945 2.545 -3.457 1.00 61.11 O ATOM 0 H TYR A 44 -7.784 5.859 2.627 1.00 3.20 H new ATOM 0 HA TYR A 44 -10.430 4.691 2.427 1.00 15.30 H new ATOM 0 HB2 TYR A 44 -9.144 6.056 0.727 1.00 53.31 H new ATOM 0 HB3 TYR A 44 -7.965 4.762 0.629 1.00 53.31 H new ATOM 0 HD1 TYR A 44 -11.745 4.926 0.419 1.00 42.41 H new ATOM 0 HD2 TYR A 44 -8.061 3.622 -1.338 1.00 11.10 H new ATOM 0 HE1 TYR A 44 -13.012 3.879 -1.444 1.00 14.20 H new ATOM 0 HE2 TYR A 44 -9.305 2.490 -3.153 1.00 63.05 H new ATOM 0 HH TYR A 44 -11.878 1.568 -3.418 1.00 61.11 H new ATOM 603 N ALA A 45 -9.977 2.144 2.060 1.00 72.45 N ATOM 604 CA ALA A 45 -9.661 0.715 1.972 1.00 60.35 C ATOM 605 C ALA A 45 -10.624 -0.034 1.036 1.00 1.20 C ATOM 606 O ALA A 45 -11.843 0.078 1.189 1.00 75.02 O ATOM 607 CB ALA A 45 -9.670 0.072 3.364 1.00 44.33 C ATOM 0 H ALA A 45 -10.934 2.375 1.794 1.00 72.45 H new ATOM 0 HA ALA A 45 -8.660 0.634 1.548 1.00 60.35 H new ATOM 0 HB1 ALA A 45 -9.433 -0.988 3.277 1.00 44.33 H new ATOM 0 HB2 ALA A 45 -8.926 0.559 3.995 1.00 44.33 H new ATOM 0 HB3 ALA A 45 -10.657 0.188 3.812 1.00 44.33 H new ATOM 613 N ASP A 46 -10.096 -0.799 0.070 1.00 35.43 N ATOM 614 CA ASP A 46 -10.873 -1.464 -0.970 1.00 33.11 C ATOM 615 C ASP A 46 -10.107 -2.646 -1.566 1.00 52.42 C ATOM 616 O ASP A 46 -8.957 -2.503 -1.980 1.00 44.41 O ATOM 617 CB ASP A 46 -11.157 -0.432 -2.064 1.00 31.12 C ATOM 618 CG ASP A 46 -12.226 -0.855 -3.063 1.00 23.31 C ATOM 619 OD1 ASP A 46 -12.879 -1.911 -2.899 1.00 44.54 O ATOM 620 OD2 ASP A 46 -12.477 -0.053 -3.989 1.00 15.21 O ATOM 0 H ASP A 46 -9.094 -0.973 -0.006 1.00 35.43 H new ATOM 0 HA ASP A 46 -11.797 -1.853 -0.543 1.00 33.11 H new ATOM 0 HB2 ASP A 46 -11.465 0.502 -1.595 1.00 31.12 H new ATOM 0 HB3 ASP A 46 -10.232 -0.228 -2.604 1.00 31.12 H new ATOM 624 N VAL A 47 -10.716 -3.828 -1.597 1.00 13.32 N ATOM 625 CA VAL A 47 -10.146 -5.053 -2.144 1.00 63.13 C ATOM 626 C VAL A 47 -11.299 -5.811 -2.803 1.00 13.33 C ATOM 627 O VAL A 47 -12.476 -5.568 -2.501 1.00 54.45 O ATOM 628 CB VAL A 47 -9.444 -5.870 -1.030 1.00 51.22 C ATOM 629 CG1 VAL A 47 -8.881 -7.213 -1.504 1.00 24.25 C ATOM 630 CG2 VAL A 47 -8.260 -5.114 -0.407 1.00 2.51 C ATOM 0 H VAL A 47 -11.657 -3.963 -1.227 1.00 13.32 H new ATOM 0 HA VAL A 47 -9.373 -4.849 -2.885 1.00 63.13 H new ATOM 0 HB VAL A 47 -10.241 -6.035 -0.305 1.00 51.22 H new ATOM 0 HG11 VAL A 47 -8.406 -7.724 -0.667 1.00 24.25 H new ATOM 0 HG12 VAL A 47 -9.691 -7.830 -1.893 1.00 24.25 H new ATOM 0 HG13 VAL A 47 -8.145 -7.042 -2.290 1.00 24.25 H new ATOM 0 HG21 VAL A 47 -7.803 -5.729 0.368 1.00 2.51 H new ATOM 0 HG22 VAL A 47 -7.522 -4.894 -1.179 1.00 2.51 H new ATOM 0 HG23 VAL A 47 -8.614 -4.182 0.032 1.00 2.51 H new ATOM 640 N TYR A 48 -10.966 -6.711 -3.719 1.00 52.44 N ATOM 641 CA TYR A 48 -11.921 -7.557 -4.397 1.00 51.21 C ATOM 642 C TYR A 48 -11.371 -8.965 -4.515 1.00 31.05 C ATOM 643 O TYR A 48 -10.209 -9.222 -4.195 1.00 42.44 O ATOM 644 CB TYR A 48 -12.317 -6.926 -5.745 1.00 51.51 C ATOM 645 CG TYR A 48 -11.185 -6.329 -6.566 1.00 5.30 C ATOM 646 CD1 TYR A 48 -10.813 -4.983 -6.364 1.00 22.14 C ATOM 647 CD2 TYR A 48 -10.544 -7.091 -7.560 1.00 62.04 C ATOM 648 CE1 TYR A 48 -9.817 -4.387 -7.158 1.00 43.55 C ATOM 649 CE2 TYR A 48 -9.578 -6.486 -8.386 1.00 13.42 C ATOM 650 CZ TYR A 48 -9.204 -5.137 -8.190 1.00 10.33 C ATOM 651 OH TYR A 48 -8.341 -4.544 -9.058 1.00 63.21 O ATOM 0 H TYR A 48 -10.002 -6.871 -4.013 1.00 52.44 H new ATOM 0 HA TYR A 48 -12.840 -7.637 -3.817 1.00 51.21 H new ATOM 0 HB2 TYR A 48 -12.812 -7.688 -6.347 1.00 51.51 H new ATOM 0 HB3 TYR A 48 -13.051 -6.143 -5.554 1.00 51.51 H new ATOM 0 HD1 TYR A 48 -11.298 -4.405 -5.592 1.00 22.14 H new ATOM 0 HD2 TYR A 48 -10.792 -8.134 -7.689 1.00 62.04 H new ATOM 0 HE1 TYR A 48 -9.522 -3.363 -6.981 1.00 43.55 H new ATOM 0 HE2 TYR A 48 -9.118 -7.058 -9.178 1.00 13.42 H new ATOM 0 HH TYR A 48 -7.553 -5.115 -9.177 1.00 63.21 H new ATOM 660 N ARG A 49 -12.241 -9.874 -4.955 1.00 3.23 N ATOM 661 CA ARG A 49 -11.959 -11.285 -5.170 1.00 25.35 C ATOM 662 C ARG A 49 -11.141 -11.419 -6.452 1.00 50.33 C ATOM 663 O ARG A 49 -11.653 -11.857 -7.487 1.00 54.52 O ATOM 664 CB ARG A 49 -13.301 -12.043 -5.196 1.00 22.25 C ATOM 665 CG ARG A 49 -13.911 -12.152 -3.784 1.00 23.15 C ATOM 666 CD ARG A 49 -15.388 -12.569 -3.815 1.00 32.33 C ATOM 667 NE ARG A 49 -16.280 -11.449 -4.184 1.00 63.23 N ATOM 668 CZ ARG A 49 -17.302 -11.462 -5.051 1.00 4.44 C ATOM 669 NH1 ARG A 49 -17.612 -12.562 -5.735 1.00 62.10 N ATOM 670 NH2 ARG A 49 -18.021 -10.353 -5.201 1.00 4.12 N ATOM 0 H ARG A 49 -13.206 -9.631 -5.180 1.00 3.23 H new ATOM 0 HA ARG A 49 -11.363 -11.725 -4.371 1.00 25.35 H new ATOM 0 HB2 ARG A 49 -13.999 -11.529 -5.857 1.00 22.25 H new ATOM 0 HB3 ARG A 49 -13.149 -13.041 -5.607 1.00 22.25 H new ATOM 0 HG2 ARG A 49 -13.344 -12.878 -3.201 1.00 23.15 H new ATOM 0 HG3 ARG A 49 -13.818 -11.192 -3.276 1.00 23.15 H new ATOM 0 HD2 ARG A 49 -15.518 -13.384 -4.527 1.00 32.33 H new ATOM 0 HD3 ARG A 49 -15.676 -12.952 -2.836 1.00 32.33 H new ATOM 0 HE ARG A 49 -16.095 -10.558 -3.723 1.00 63.23 H new ATOM 0 HH11 ARG A 49 -17.068 -13.415 -5.603 1.00 62.10 H new ATOM 0 HH12 ARG A 49 -18.394 -12.552 -6.390 1.00 62.10 H new ATOM 0 HH21 ARG A 49 -17.789 -9.518 -4.662 1.00 4.12 H new ATOM 0 HH22 ARG A 49 -18.804 -10.337 -5.855 1.00 4.12 H new ATOM 681 N ASP A 50 -9.905 -10.943 -6.408 1.00 54.33 N ATOM 682 CA ASP A 50 -8.807 -11.154 -7.344 1.00 33.23 C ATOM 683 C ASP A 50 -7.517 -11.104 -6.515 1.00 54.11 C ATOM 684 O ASP A 50 -7.548 -10.718 -5.345 1.00 31.31 O ATOM 685 CB ASP A 50 -8.768 -10.078 -8.443 1.00 70.40 C ATOM 686 CG ASP A 50 -7.602 -10.322 -9.402 1.00 30.35 C ATOM 687 OD1 ASP A 50 -7.537 -11.433 -9.980 1.00 71.41 O ATOM 688 OD2 ASP A 50 -6.669 -9.496 -9.430 1.00 62.42 O ATOM 0 H ASP A 50 -9.616 -10.338 -5.639 1.00 54.33 H new ATOM 0 HA ASP A 50 -8.930 -12.109 -7.854 1.00 33.23 H new ATOM 0 HB2 ASP A 50 -9.707 -10.083 -8.997 1.00 70.40 H new ATOM 0 HB3 ASP A 50 -8.671 -9.092 -7.989 1.00 70.40 H new ATOM 692 N GLY A 51 -6.360 -11.388 -7.106 1.00 73.33 N ATOM 693 CA GLY A 51 -5.070 -11.078 -6.522 1.00 14.12 C ATOM 694 C GLY A 51 -4.732 -9.579 -6.476 1.00 74.44 C ATOM 695 O GLY A 51 -3.540 -9.268 -6.391 1.00 22.12 O ATOM 0 H GLY A 51 -6.297 -11.846 -8.015 1.00 73.33 H new ATOM 0 HA2 GLY A 51 -5.040 -11.475 -5.507 1.00 14.12 H new ATOM 0 HA3 GLY A 51 -4.296 -11.594 -7.089 1.00 14.12 H new ATOM 699 N THR A 52 -5.699 -8.652 -6.508 1.00 74.42 N ATOM 700 CA THR A 52 -5.447 -7.219 -6.413 1.00 33.03 C ATOM 701 C THR A 52 -6.387 -6.522 -5.421 1.00 30.13 C ATOM 702 O THR A 52 -7.470 -7.001 -5.081 1.00 2.10 O ATOM 703 CB THR A 52 -5.485 -6.543 -7.798 1.00 13.32 C ATOM 704 OG1 THR A 52 -6.505 -7.008 -8.654 1.00 3.24 O ATOM 705 CG2 THR A 52 -4.168 -6.669 -8.549 1.00 21.01 C ATOM 0 H THR A 52 -6.688 -8.885 -6.602 1.00 74.42 H new ATOM 0 HA THR A 52 -4.437 -7.107 -6.018 1.00 33.03 H new ATOM 0 HB THR A 52 -5.690 -5.501 -7.551 1.00 13.32 H new ATOM 0 HG1 THR A 52 -6.391 -7.969 -8.807 1.00 3.24 H new ATOM 0 HG21 THR A 52 -4.252 -6.175 -9.517 1.00 21.01 H new ATOM 0 HG22 THR A 52 -3.373 -6.199 -7.970 1.00 21.01 H new ATOM 0 HG23 THR A 52 -3.934 -7.723 -8.699 1.00 21.01 H new ATOM 713 N GLY A 53 -5.930 -5.359 -4.953 1.00 45.13 N ATOM 714 CA GLY A 53 -6.633 -4.382 -4.143 1.00 54.35 C ATOM 715 C GLY A 53 -6.151 -3.021 -4.629 1.00 5.11 C ATOM 716 O GLY A 53 -5.019 -2.906 -5.104 1.00 30.42 O ATOM 0 H GLY A 53 -4.976 -5.058 -5.152 1.00 45.13 H new ATOM 0 HA2 GLY A 53 -7.712 -4.480 -4.260 1.00 54.35 H new ATOM 0 HA3 GLY A 53 -6.413 -4.520 -3.084 1.00 54.35 H new ATOM 720 N VAL A 54 -6.968 -1.983 -4.509 1.00 72.21 N ATOM 721 CA VAL A 54 -6.524 -0.607 -4.712 1.00 42.23 C ATOM 722 C VAL A 54 -6.426 0.002 -3.325 1.00 51.15 C ATOM 723 O VAL A 54 -7.189 -0.401 -2.450 1.00 51.24 O ATOM 724 CB VAL A 54 -7.470 0.133 -5.673 1.00 72.45 C ATOM 725 CG1 VAL A 54 -8.917 0.186 -5.157 1.00 31.34 C ATOM 726 CG2 VAL A 54 -6.945 1.540 -5.995 1.00 24.24 C ATOM 0 H VAL A 54 -7.956 -2.069 -4.269 1.00 72.21 H new ATOM 0 HA VAL A 54 -5.551 -0.539 -5.199 1.00 42.23 H new ATOM 0 HB VAL A 54 -7.489 -0.445 -6.597 1.00 72.45 H new ATOM 0 HG11 VAL A 54 -9.540 0.720 -5.875 1.00 31.34 H new ATOM 0 HG12 VAL A 54 -9.296 -0.828 -5.031 1.00 31.34 H new ATOM 0 HG13 VAL A 54 -8.943 0.704 -4.199 1.00 31.34 H new ATOM 0 HG21 VAL A 54 -7.635 2.039 -6.676 1.00 24.24 H new ATOM 0 HG22 VAL A 54 -6.864 2.118 -5.074 1.00 24.24 H new ATOM 0 HG23 VAL A 54 -5.964 1.464 -6.463 1.00 24.24 H new ATOM 736 N VAL A 55 -5.521 0.946 -3.085 1.00 61.25 N ATOM 737 CA VAL A 55 -5.430 1.601 -1.788 1.00 2.21 C ATOM 738 C VAL A 55 -5.222 3.093 -2.051 1.00 1.24 C ATOM 739 O VAL A 55 -4.821 3.487 -3.146 1.00 1.22 O ATOM 740 CB VAL A 55 -4.359 0.948 -0.900 1.00 62.22 C ATOM 741 CG1 VAL A 55 -4.454 1.450 0.551 1.00 55.35 C ATOM 742 CG2 VAL A 55 -4.414 -0.580 -0.892 1.00 2.23 C ATOM 0 H VAL A 55 -4.842 1.273 -3.772 1.00 61.25 H new ATOM 0 HA VAL A 55 -6.347 1.481 -1.211 1.00 2.21 H new ATOM 0 HB VAL A 55 -3.409 1.245 -1.343 1.00 62.22 H new ATOM 0 HG11 VAL A 55 -3.683 0.969 1.153 1.00 55.35 H new ATOM 0 HG12 VAL A 55 -4.310 2.530 0.572 1.00 55.35 H new ATOM 0 HG13 VAL A 55 -5.436 1.207 0.957 1.00 55.35 H new ATOM 0 HG21 VAL A 55 -3.629 -0.969 -0.244 1.00 2.23 H new ATOM 0 HG22 VAL A 55 -5.385 -0.907 -0.521 1.00 2.23 H new ATOM 0 HG23 VAL A 55 -4.267 -0.955 -1.905 1.00 2.23 H new ATOM 752 N GLU A 56 -5.503 3.949 -1.077 1.00 23.40 N ATOM 753 CA GLU A 56 -5.179 5.359 -1.137 1.00 20.33 C ATOM 754 C GLU A 56 -4.723 5.741 0.267 1.00 71.44 C ATOM 755 O GLU A 56 -5.091 5.087 1.245 1.00 74.22 O ATOM 756 CB GLU A 56 -6.382 6.144 -1.687 1.00 41.21 C ATOM 757 CG GLU A 56 -6.089 7.634 -1.943 1.00 14.21 C ATOM 758 CD GLU A 56 -6.869 8.625 -1.070 1.00 64.14 C ATOM 759 OE1 GLU A 56 -7.578 8.215 -0.118 1.00 51.55 O ATOM 760 OE2 GLU A 56 -6.850 9.823 -1.428 1.00 33.10 O ATOM 0 H GLU A 56 -5.969 3.674 -0.212 1.00 23.40 H new ATOM 0 HA GLU A 56 -4.372 5.602 -1.828 1.00 20.33 H new ATOM 0 HB2 GLU A 56 -6.709 5.683 -2.619 1.00 41.21 H new ATOM 0 HB3 GLU A 56 -7.210 6.062 -0.983 1.00 41.21 H new ATOM 0 HG2 GLU A 56 -5.023 7.807 -1.793 1.00 14.21 H new ATOM 0 HG3 GLU A 56 -6.303 7.853 -2.989 1.00 14.21 H new ATOM 765 N PHE A 57 -3.834 6.722 0.332 1.00 14.10 N ATOM 766 CA PHE A 57 -3.078 7.116 1.502 1.00 2.33 C ATOM 767 C PHE A 57 -3.363 8.581 1.792 1.00 32.40 C ATOM 768 O PHE A 57 -4.103 9.268 1.077 1.00 71.42 O ATOM 769 CB PHE A 57 -1.573 6.877 1.240 1.00 2.51 C ATOM 770 CG PHE A 57 -1.008 5.556 1.716 1.00 33.41 C ATOM 771 CD1 PHE A 57 -1.539 4.332 1.273 1.00 74.12 C ATOM 772 CD2 PHE A 57 0.091 5.557 2.589 1.00 40.24 C ATOM 773 CE1 PHE A 57 -0.980 3.125 1.723 1.00 22.02 C ATOM 774 CE2 PHE A 57 0.667 4.356 3.021 1.00 41.14 C ATOM 775 CZ PHE A 57 0.125 3.133 2.596 1.00 13.43 C ATOM 0 H PHE A 57 -3.611 7.295 -0.482 1.00 14.10 H new ATOM 0 HA PHE A 57 -3.369 6.524 2.370 1.00 2.33 H new ATOM 0 HB2 PHE A 57 -1.396 6.958 0.167 1.00 2.51 H new ATOM 0 HB3 PHE A 57 -1.011 7.680 1.717 1.00 2.51 H new ATOM 0 HD1 PHE A 57 -2.374 4.320 0.589 1.00 74.12 H new ATOM 0 HD2 PHE A 57 0.498 6.497 2.932 1.00 40.24 H new ATOM 0 HE1 PHE A 57 -1.400 2.185 1.398 1.00 22.02 H new ATOM 0 HE2 PHE A 57 1.524 4.371 3.678 1.00 41.14 H new ATOM 0 HZ PHE A 57 0.554 2.202 2.937 1.00 13.43 H new ATOM 784 N VAL A 58 -2.787 9.065 2.882 1.00 0.42 N ATOM 785 CA VAL A 58 -3.052 10.410 3.350 1.00 52.15 C ATOM 786 C VAL A 58 -2.197 11.433 2.612 1.00 43.45 C ATOM 787 O VAL A 58 -2.707 12.494 2.250 1.00 64.01 O ATOM 788 CB VAL A 58 -2.897 10.460 4.876 1.00 4.31 C ATOM 789 CG1 VAL A 58 -3.946 9.537 5.520 1.00 14.42 C ATOM 790 CG2 VAL A 58 -1.497 10.067 5.379 1.00 4.30 C ATOM 0 H VAL A 58 -2.130 8.540 3.459 1.00 0.42 H new ATOM 0 HA VAL A 58 -4.082 10.684 3.122 1.00 52.15 H new ATOM 0 HB VAL A 58 -3.046 11.500 5.167 1.00 4.31 H new ATOM 0 HG11 VAL A 58 -3.841 9.568 6.605 1.00 14.42 H new ATOM 0 HG12 VAL A 58 -4.945 9.872 5.242 1.00 14.42 H new ATOM 0 HG13 VAL A 58 -3.796 8.516 5.170 1.00 14.42 H new ATOM 0 HG21 VAL A 58 -1.471 10.128 6.467 1.00 4.30 H new ATOM 0 HG22 VAL A 58 -1.271 9.047 5.067 1.00 4.30 H new ATOM 0 HG23 VAL A 58 -0.756 10.747 4.959 1.00 4.30 H new ATOM 800 N ARG A 59 -0.929 11.124 2.326 1.00 32.02 N ATOM 801 CA ARG A 59 -0.014 12.060 1.691 1.00 14.14 C ATOM 802 C ARG A 59 1.035 11.304 0.891 1.00 64.24 C ATOM 803 O ARG A 59 1.184 10.087 1.045 1.00 54.15 O ATOM 804 CB ARG A 59 0.582 12.937 2.811 1.00 3.44 C ATOM 805 CG ARG A 59 1.261 14.222 2.334 1.00 35.04 C ATOM 806 CD ARG A 59 1.454 15.193 3.506 1.00 71.03 C ATOM 807 NE ARG A 59 0.368 16.182 3.589 1.00 52.35 N ATOM 808 CZ ARG A 59 0.452 17.410 4.102 1.00 61.02 C ATOM 809 NH1 ARG A 59 1.522 17.815 4.777 1.00 32.14 N ATOM 810 NH2 ARG A 59 -0.558 18.246 3.941 1.00 13.30 N ATOM 0 H ARG A 59 -0.513 10.215 2.531 1.00 32.02 H new ATOM 0 HA ARG A 59 -0.519 12.706 0.973 1.00 14.14 H new ATOM 0 HB2 ARG A 59 -0.214 13.201 3.507 1.00 3.44 H new ATOM 0 HB3 ARG A 59 1.309 12.345 3.368 1.00 3.44 H new ATOM 0 HG2 ARG A 59 2.226 13.986 1.887 1.00 35.04 H new ATOM 0 HG3 ARG A 59 0.657 14.694 1.559 1.00 35.04 H new ATOM 0 HD2 ARG A 59 1.503 14.630 4.438 1.00 71.03 H new ATOM 0 HD3 ARG A 59 2.407 15.710 3.395 1.00 71.03 H new ATOM 0 HE ARG A 59 -0.539 15.900 3.217 1.00 52.35 H new ATOM 0 HH11 ARG A 59 2.309 17.180 4.915 1.00 32.14 H new ATOM 0 HH12 ARG A 59 1.557 18.761 5.158 1.00 32.14 H new ATOM 0 HH21 ARG A 59 -1.389 17.949 3.429 1.00 13.30 H new ATOM 0 HH22 ARG A 59 -0.507 19.188 4.328 1.00 13.30 H new ATOM 821 N LYS A 60 1.735 12.010 -0.004 1.00 42.33 N ATOM 822 CA LYS A 60 2.695 11.360 -0.884 1.00 53.42 C ATOM 823 C LYS A 60 3.900 10.860 -0.100 1.00 34.21 C ATOM 824 O LYS A 60 4.519 9.915 -0.553 1.00 60.25 O ATOM 825 CB LYS A 60 3.150 12.300 -2.006 1.00 4.40 C ATOM 826 CG LYS A 60 3.909 11.559 -3.120 1.00 54.23 C ATOM 827 CD LYS A 60 3.794 12.286 -4.465 1.00 23.52 C ATOM 828 CE LYS A 60 4.172 11.377 -5.637 1.00 25.52 C ATOM 829 NZ LYS A 60 5.575 11.546 -6.057 1.00 53.35 N ATOM 0 H LYS A 60 1.652 13.018 -0.133 1.00 42.33 H new ATOM 0 HA LYS A 60 2.193 10.505 -1.337 1.00 53.42 H new ATOM 0 HB2 LYS A 60 2.280 12.800 -2.433 1.00 4.40 H new ATOM 0 HB3 LYS A 60 3.791 13.077 -1.588 1.00 4.40 H new ATOM 0 HG2 LYS A 60 4.960 11.466 -2.845 1.00 54.23 H new ATOM 0 HG3 LYS A 60 3.515 10.547 -3.218 1.00 54.23 H new ATOM 0 HD2 LYS A 60 2.773 12.645 -4.598 1.00 23.52 H new ATOM 0 HD3 LYS A 60 4.442 13.162 -4.461 1.00 23.52 H new ATOM 0 HE2 LYS A 60 4.004 10.338 -5.355 1.00 25.52 H new ATOM 0 HE3 LYS A 60 3.516 11.588 -6.482 1.00 25.52 H new ATOM 0 HZ1 LYS A 60 5.778 10.908 -6.853 1.00 53.35 H new ATOM 0 HZ2 LYS A 60 5.732 12.530 -6.353 1.00 53.35 H new ATOM 0 HZ3 LYS A 60 6.205 11.319 -5.261 1.00 53.35 H new ATOM 839 N GLU A 61 4.258 11.470 1.033 1.00 51.22 N ATOM 840 CA GLU A 61 5.437 11.047 1.792 1.00 75.13 C ATOM 841 C GLU A 61 5.284 9.579 2.191 1.00 40.11 C ATOM 842 O GLU A 61 6.153 8.761 1.881 1.00 3.42 O ATOM 843 CB GLU A 61 5.655 11.955 3.014 1.00 53.15 C ATOM 844 CG GLU A 61 6.149 13.345 2.588 1.00 3.54 C ATOM 845 CD GLU A 61 6.522 14.228 3.783 1.00 23.23 C ATOM 846 OE1 GLU A 61 5.587 14.700 4.471 1.00 40.53 O ATOM 847 OE2 GLU A 61 7.735 14.489 3.977 1.00 20.31 O ATOM 0 H GLU A 61 3.751 12.254 1.443 1.00 51.22 H new ATOM 0 HA GLU A 61 6.325 11.141 1.167 1.00 75.13 H new ATOM 0 HB2 GLU A 61 4.723 12.052 3.570 1.00 53.15 H new ATOM 0 HB3 GLU A 61 6.381 11.498 3.686 1.00 53.15 H new ATOM 0 HG2 GLU A 61 7.016 13.235 1.937 1.00 3.54 H new ATOM 0 HG3 GLU A 61 5.373 13.839 2.004 1.00 3.54 H new ATOM 852 N ASP A 62 4.148 9.254 2.805 1.00 53.23 N ATOM 853 CA ASP A 62 3.780 7.935 3.311 1.00 62.13 C ATOM 854 C ASP A 62 3.640 6.971 2.133 1.00 33.41 C ATOM 855 O ASP A 62 4.205 5.877 2.120 1.00 14.21 O ATOM 856 CB ASP A 62 2.451 8.041 4.084 1.00 71.45 C ATOM 857 CG ASP A 62 2.449 9.190 5.083 1.00 74.43 C ATOM 858 OD1 ASP A 62 2.231 10.328 4.617 1.00 33.33 O ATOM 859 OD2 ASP A 62 2.750 8.976 6.280 1.00 40.35 O ATOM 0 H ASP A 62 3.417 9.946 2.972 1.00 53.23 H new ATOM 0 HA ASP A 62 4.550 7.560 3.986 1.00 62.13 H new ATOM 0 HB2 ASP A 62 1.633 8.177 3.377 1.00 71.45 H new ATOM 0 HB3 ASP A 62 2.265 7.105 4.611 1.00 71.45 H new ATOM 863 N MET A 63 2.915 7.402 1.094 1.00 21.13 N ATOM 864 CA MET A 63 2.749 6.644 -0.139 1.00 64.12 C ATOM 865 C MET A 63 4.099 6.255 -0.764 1.00 60.43 C ATOM 866 O MET A 63 4.354 5.069 -0.969 1.00 44.43 O ATOM 867 CB MET A 63 1.862 7.431 -1.109 1.00 35.24 C ATOM 868 CG MET A 63 1.712 6.679 -2.429 1.00 61.25 C ATOM 869 SD MET A 63 2.849 7.187 -3.737 1.00 51.24 S ATOM 870 CE MET A 63 1.921 8.617 -4.302 1.00 54.45 C ATOM 0 H MET A 63 2.425 8.296 1.092 1.00 21.13 H new ATOM 0 HA MET A 63 2.251 5.703 0.094 1.00 64.12 H new ATOM 0 HB2 MET A 63 0.881 7.593 -0.663 1.00 35.24 H new ATOM 0 HB3 MET A 63 2.296 8.414 -1.291 1.00 35.24 H new ATOM 0 HG2 MET A 63 1.853 5.615 -2.240 1.00 61.25 H new ATOM 0 HG3 MET A 63 0.691 6.807 -2.788 1.00 61.25 H new ATOM 0 HE1 MET A 63 2.425 9.062 -5.160 1.00 54.45 H new ATOM 0 HE2 MET A 63 0.917 8.308 -4.592 1.00 54.45 H new ATOM 0 HE3 MET A 63 1.857 9.350 -3.498 1.00 54.45 H new ATOM 878 N THR A 64 4.955 7.223 -1.088 1.00 54.14 N ATOM 879 CA THR A 64 6.285 6.984 -1.630 1.00 13.53 C ATOM 880 C THR A 64 7.081 6.067 -0.699 1.00 11.50 C ATOM 881 O THR A 64 7.687 5.116 -1.201 1.00 41.15 O ATOM 882 CB THR A 64 6.970 8.344 -1.887 1.00 12.23 C ATOM 883 OG1 THR A 64 6.253 9.104 -2.846 1.00 73.24 O ATOM 884 CG2 THR A 64 8.413 8.244 -2.386 1.00 73.34 C ATOM 0 H THR A 64 4.736 8.213 -0.978 1.00 54.14 H new ATOM 0 HA THR A 64 6.226 6.462 -2.585 1.00 13.53 H new ATOM 0 HB THR A 64 6.977 8.824 -0.908 1.00 12.23 H new ATOM 0 HG1 THR A 64 5.432 9.453 -2.440 1.00 73.24 H new ATOM 0 HG21 THR A 64 8.815 9.245 -2.540 1.00 73.34 H new ATOM 0 HG22 THR A 64 9.018 7.720 -1.647 1.00 73.34 H new ATOM 0 HG23 THR A 64 8.435 7.696 -3.328 1.00 73.34 H new ATOM 892 N TYR A 65 7.059 6.296 0.622 1.00 72.22 N ATOM 893 CA TYR A 65 7.800 5.502 1.602 1.00 14.51 C ATOM 894 C TYR A 65 7.370 4.037 1.565 1.00 50.24 C ATOM 895 O TYR A 65 8.202 3.148 1.736 1.00 44.51 O ATOM 896 CB TYR A 65 7.598 6.089 3.008 1.00 3.12 C ATOM 897 CG TYR A 65 8.160 5.251 4.145 1.00 20.00 C ATOM 898 CD1 TYR A 65 9.530 5.300 4.452 1.00 44.53 C ATOM 899 CD2 TYR A 65 7.304 4.442 4.917 1.00 73.02 C ATOM 900 CE1 TYR A 65 10.033 4.597 5.562 1.00 73.43 C ATOM 901 CE2 TYR A 65 7.797 3.731 6.029 1.00 73.22 C ATOM 902 CZ TYR A 65 9.165 3.824 6.364 1.00 13.43 C ATOM 903 OH TYR A 65 9.672 3.148 7.430 1.00 31.40 O ATOM 0 H TYR A 65 6.516 7.051 1.042 1.00 72.22 H new ATOM 0 HA TYR A 65 8.859 5.542 1.348 1.00 14.51 H new ATOM 0 HB2 TYR A 65 8.060 7.076 3.042 1.00 3.12 H new ATOM 0 HB3 TYR A 65 6.530 6.231 3.175 1.00 3.12 H new ATOM 0 HD1 TYR A 65 10.200 5.879 3.834 1.00 44.53 H new ATOM 0 HD2 TYR A 65 6.259 4.366 4.654 1.00 73.02 H new ATOM 0 HE1 TYR A 65 11.085 4.649 5.801 1.00 73.43 H new ATOM 0 HE2 TYR A 65 7.133 3.119 6.621 1.00 73.22 H new ATOM 0 HH TYR A 65 8.951 2.664 7.883 1.00 31.40 H new ATOM 912 N ALA A 66 6.099 3.764 1.267 1.00 72.34 N ATOM 913 CA ALA A 66 5.554 2.417 1.203 1.00 62.34 C ATOM 914 C ALA A 66 6.315 1.572 0.176 1.00 14.50 C ATOM 915 O ALA A 66 6.661 0.420 0.425 1.00 41.53 O ATOM 916 CB ALA A 66 4.080 2.468 0.817 1.00 61.45 C ATOM 0 H ALA A 66 5.412 4.489 1.061 1.00 72.34 H new ATOM 0 HA ALA A 66 5.661 1.960 2.187 1.00 62.34 H new ATOM 0 HB1 ALA A 66 3.681 1.455 0.772 1.00 61.45 H new ATOM 0 HB2 ALA A 66 3.529 3.042 1.561 1.00 61.45 H new ATOM 0 HB3 ALA A 66 3.976 2.943 -0.158 1.00 61.45 H new ATOM 922 N VAL A 67 6.640 2.152 -0.979 1.00 70.33 N ATOM 923 CA VAL A 67 7.373 1.460 -2.037 1.00 1.32 C ATOM 924 C VAL A 67 8.786 1.089 -1.539 1.00 65.13 C ATOM 925 O VAL A 67 9.447 0.208 -2.094 1.00 41.52 O ATOM 926 CB VAL A 67 7.402 2.356 -3.298 1.00 23.01 C ATOM 927 CG1 VAL A 67 7.959 1.629 -4.531 1.00 25.03 C ATOM 928 CG2 VAL A 67 6.009 2.891 -3.682 1.00 1.34 C ATOM 0 H VAL A 67 6.402 3.117 -1.207 1.00 70.33 H new ATOM 0 HA VAL A 67 6.876 0.527 -2.303 1.00 1.32 H new ATOM 0 HB VAL A 67 8.058 3.181 -3.021 1.00 23.01 H new ATOM 0 HG11 VAL A 67 7.955 2.306 -5.385 1.00 25.03 H new ATOM 0 HG12 VAL A 67 8.980 1.303 -4.331 1.00 25.03 H new ATOM 0 HG13 VAL A 67 7.338 0.761 -4.753 1.00 25.03 H new ATOM 0 HG21 VAL A 67 6.091 3.513 -4.573 1.00 1.34 H new ATOM 0 HG22 VAL A 67 5.341 2.054 -3.884 1.00 1.34 H new ATOM 0 HG23 VAL A 67 5.608 3.485 -2.861 1.00 1.34 H new ATOM 938 N ARG A 68 9.263 1.738 -0.473 1.00 51.55 N ATOM 939 CA ARG A 68 10.622 1.627 0.060 1.00 54.55 C ATOM 940 C ARG A 68 10.714 0.869 1.373 1.00 33.42 C ATOM 941 O ARG A 68 11.830 0.574 1.794 1.00 3.30 O ATOM 942 CB ARG A 68 11.188 3.040 0.294 1.00 22.41 C ATOM 943 CG ARG A 68 10.901 4.022 -0.837 1.00 70.05 C ATOM 944 CD ARG A 68 11.474 3.521 -2.174 1.00 12.52 C ATOM 945 NE ARG A 68 12.572 4.347 -2.680 1.00 71.12 N ATOM 946 CZ ARG A 68 13.327 4.018 -3.734 1.00 24.44 C ATOM 947 NH1 ARG A 68 13.296 2.788 -4.245 1.00 32.04 N ATOM 948 NH2 ARG A 68 14.116 4.922 -4.291 1.00 25.34 N ATOM 0 H ARG A 68 8.686 2.384 0.065 1.00 51.55 H new ATOM 0 HA ARG A 68 11.190 1.065 -0.681 1.00 54.55 H new ATOM 0 HB2 ARG A 68 10.772 3.437 1.220 1.00 22.41 H new ATOM 0 HB3 ARG A 68 12.267 2.969 0.434 1.00 22.41 H new ATOM 0 HG2 ARG A 68 9.825 4.166 -0.932 1.00 70.05 H new ATOM 0 HG3 ARG A 68 11.332 4.993 -0.596 1.00 70.05 H new ATOM 0 HD2 ARG A 68 11.827 2.497 -2.049 1.00 12.52 H new ATOM 0 HD3 ARG A 68 10.676 3.495 -2.916 1.00 12.52 H new ATOM 0 HE ARG A 68 12.773 5.225 -2.201 1.00 71.12 H new ATOM 0 HH11 ARG A 68 12.690 2.079 -3.832 1.00 32.04 H new ATOM 0 HH12 ARG A 68 13.879 2.555 -5.049 1.00 32.04 H new ATOM 0 HH21 ARG A 68 14.149 5.870 -3.917 1.00 25.34 H new ATOM 0 HH22 ARG A 68 14.692 4.671 -5.095 1.00 25.34 H new ATOM 959 N LYS A 69 9.593 0.679 2.063 1.00 51.33 N ATOM 960 CA LYS A 69 9.556 0.077 3.400 1.00 21.42 C ATOM 961 C LYS A 69 8.320 -0.799 3.658 1.00 74.12 C ATOM 962 O LYS A 69 8.041 -1.111 4.815 1.00 41.23 O ATOM 963 CB LYS A 69 9.751 1.198 4.451 1.00 70.41 C ATOM 964 CG LYS A 69 11.181 1.210 5.018 1.00 54.12 C ATOM 965 CD LYS A 69 11.392 0.103 6.050 1.00 51.32 C ATOM 966 CE LYS A 69 12.822 0.041 6.601 1.00 31.12 C ATOM 967 NZ LYS A 69 13.831 -0.251 5.559 1.00 13.34 N ATOM 0 H LYS A 69 8.673 0.940 1.709 1.00 51.33 H new ATOM 0 HA LYS A 69 10.379 -0.633 3.482 1.00 21.42 H new ATOM 0 HB2 LYS A 69 9.533 2.164 3.996 1.00 70.41 H new ATOM 0 HB3 LYS A 69 9.039 1.061 5.265 1.00 70.41 H new ATOM 0 HG2 LYS A 69 11.896 1.089 4.204 1.00 54.12 H new ATOM 0 HG3 LYS A 69 11.382 2.178 5.477 1.00 54.12 H new ATOM 0 HD2 LYS A 69 10.699 0.253 6.878 1.00 51.32 H new ATOM 0 HD3 LYS A 69 11.144 -0.857 5.597 1.00 51.32 H new ATOM 0 HE2 LYS A 69 13.064 0.991 7.077 1.00 31.12 H new ATOM 0 HE3 LYS A 69 12.874 -0.725 7.375 1.00 31.12 H new ATOM 0 HZ1 LYS A 69 14.759 -0.398 6.006 1.00 13.34 H new ATOM 0 HZ2 LYS A 69 13.556 -1.110 5.041 1.00 13.34 H new ATOM 0 HZ3 LYS A 69 13.888 0.549 4.897 1.00 13.34 H new ATOM 977 N LEU A 70 7.537 -1.166 2.635 1.00 13.50 N ATOM 978 CA LEU A 70 6.279 -1.908 2.801 1.00 54.51 C ATOM 979 C LEU A 70 5.963 -2.821 1.600 1.00 33.11 C ATOM 980 O LEU A 70 4.968 -3.551 1.614 1.00 32.03 O ATOM 981 CB LEU A 70 5.194 -0.857 3.122 1.00 73.45 C ATOM 982 CG LEU A 70 3.714 -1.237 3.260 1.00 14.54 C ATOM 983 CD1 LEU A 70 2.991 -1.204 1.905 1.00 72.13 C ATOM 984 CD2 LEU A 70 3.461 -2.499 4.093 1.00 71.12 C ATOM 0 H LEU A 70 7.760 -0.955 1.662 1.00 13.50 H new ATOM 0 HA LEU A 70 6.341 -2.621 3.623 1.00 54.51 H new ATOM 0 HB2 LEU A 70 5.485 -0.379 4.058 1.00 73.45 H new ATOM 0 HB3 LEU A 70 5.253 -0.096 2.344 1.00 73.45 H new ATOM 0 HG LEU A 70 3.251 -0.457 3.864 1.00 14.54 H new ATOM 0 HD11 LEU A 70 1.945 -1.479 2.044 1.00 72.13 H new ATOM 0 HD12 LEU A 70 3.050 -0.200 1.486 1.00 72.13 H new ATOM 0 HD13 LEU A 70 3.464 -1.910 1.223 1.00 72.13 H new ATOM 0 HD21 LEU A 70 2.390 -2.695 4.140 1.00 71.12 H new ATOM 0 HD22 LEU A 70 3.966 -3.347 3.631 1.00 71.12 H new ATOM 0 HD23 LEU A 70 3.847 -2.353 5.102 1.00 71.12 H new ATOM 995 N ASP A 71 6.778 -2.852 0.541 1.00 63.04 N ATOM 996 CA ASP A 71 6.612 -3.819 -0.551 1.00 30.32 C ATOM 997 C ASP A 71 7.321 -5.140 -0.285 1.00 65.20 C ATOM 998 O ASP A 71 8.301 -5.178 0.452 1.00 42.13 O ATOM 999 CB ASP A 71 7.055 -3.222 -1.895 1.00 62.33 C ATOM 1000 CG ASP A 71 8.277 -3.884 -2.549 1.00 61.01 C ATOM 1001 OD1 ASP A 71 9.413 -3.652 -2.092 1.00 50.22 O ATOM 1002 OD2 ASP A 71 8.113 -4.524 -3.614 1.00 24.32 O ATOM 0 H ASP A 71 7.564 -2.215 0.416 1.00 63.04 H new ATOM 0 HA ASP A 71 5.546 -4.040 -0.604 1.00 30.32 H new ATOM 0 HB2 ASP A 71 6.218 -3.280 -2.591 1.00 62.33 H new ATOM 0 HB3 ASP A 71 7.274 -2.164 -1.747 1.00 62.33 H new ATOM 1006 N ASN A 72 6.831 -6.197 -0.947 1.00 33.01 N ATOM 1007 CA ASN A 72 7.231 -7.592 -0.761 1.00 4.34 C ATOM 1008 C ASN A 72 7.012 -8.010 0.699 1.00 10.21 C ATOM 1009 O ASN A 72 7.940 -8.406 1.408 1.00 62.01 O ATOM 1010 CB ASN A 72 8.660 -7.827 -1.279 1.00 33.42 C ATOM 1011 CG ASN A 72 9.086 -9.286 -1.186 1.00 24.35 C ATOM 1012 OD1 ASN A 72 8.262 -10.204 -1.224 1.00 73.13 O ATOM 1013 ND2 ASN A 72 10.382 -9.535 -1.140 1.00 72.31 N ATOM 0 H ASN A 72 6.110 -6.094 -1.661 1.00 33.01 H new ATOM 0 HA ASN A 72 6.598 -8.244 -1.363 1.00 4.34 H new ATOM 0 HB2 ASN A 72 8.724 -7.499 -2.317 1.00 33.42 H new ATOM 0 HB3 ASN A 72 9.355 -7.213 -0.707 1.00 33.42 H new ATOM 0 HD21 ASN A 72 10.716 -10.499 -1.135 1.00 72.31 H new ATOM 0 HD22 ASN A 72 11.049 -8.764 -1.109 1.00 72.31 H new ATOM 1019 N THR A 73 5.762 -7.889 1.152 1.00 53.50 N ATOM 1020 CA THR A 73 5.367 -8.083 2.544 1.00 74.10 C ATOM 1021 C THR A 73 4.193 -9.060 2.635 1.00 21.33 C ATOM 1022 O THR A 73 3.606 -9.409 1.611 1.00 50.33 O ATOM 1023 CB THR A 73 5.049 -6.714 3.169 1.00 2.44 C ATOM 1024 OG1 THR A 73 4.054 -6.032 2.439 1.00 74.12 O ATOM 1025 CG2 THR A 73 6.270 -5.800 3.196 1.00 52.12 C ATOM 0 H THR A 73 4.979 -7.647 0.544 1.00 53.50 H new ATOM 0 HA THR A 73 6.184 -8.530 3.111 1.00 74.10 H new ATOM 0 HB THR A 73 4.712 -6.930 4.183 1.00 2.44 H new ATOM 0 HG1 THR A 73 4.396 -5.158 2.158 1.00 74.12 H new ATOM 0 HG21 THR A 73 5.999 -4.845 3.645 1.00 52.12 H new ATOM 0 HG22 THR A 73 7.061 -6.266 3.784 1.00 52.12 H new ATOM 0 HG23 THR A 73 6.624 -5.635 2.178 1.00 52.12 H new ATOM 1033 N LYS A 74 3.855 -9.539 3.838 1.00 73.22 N ATOM 1034 CA LYS A 74 2.819 -10.556 4.025 1.00 25.33 C ATOM 1035 C LYS A 74 1.417 -9.942 3.993 1.00 73.04 C ATOM 1036 O LYS A 74 1.272 -8.735 4.202 1.00 51.14 O ATOM 1037 CB LYS A 74 3.110 -11.318 5.331 1.00 1.44 C ATOM 1038 CG LYS A 74 2.101 -12.441 5.635 1.00 65.12 C ATOM 1039 CD LYS A 74 2.702 -13.586 6.455 1.00 14.13 C ATOM 1040 CE LYS A 74 3.562 -14.457 5.537 1.00 62.22 C ATOM 1041 NZ LYS A 74 4.015 -15.689 6.202 1.00 1.52 N ATOM 0 H LYS A 74 4.292 -9.232 4.707 1.00 73.22 H new ATOM 0 HA LYS A 74 2.842 -11.266 3.198 1.00 25.33 H new ATOM 0 HB2 LYS A 74 4.110 -11.747 5.275 1.00 1.44 H new ATOM 0 HB3 LYS A 74 3.113 -10.611 6.160 1.00 1.44 H new ATOM 0 HG2 LYS A 74 1.253 -12.022 6.176 1.00 65.12 H new ATOM 0 HG3 LYS A 74 1.716 -12.838 4.696 1.00 65.12 H new ATOM 0 HD2 LYS A 74 3.306 -13.189 7.271 1.00 14.13 H new ATOM 0 HD3 LYS A 74 1.909 -14.183 6.906 1.00 14.13 H new ATOM 0 HE2 LYS A 74 2.991 -14.717 4.646 1.00 62.22 H new ATOM 0 HE3 LYS A 74 4.429 -13.886 5.205 1.00 62.22 H new ATOM 0 HZ1 LYS A 74 4.594 -16.247 5.542 1.00 1.52 H new ATOM 0 HZ2 LYS A 74 4.583 -15.444 7.038 1.00 1.52 H new ATOM 0 HZ3 LYS A 74 3.189 -16.248 6.496 1.00 1.52 H new ATOM 1051 N PHE A 75 0.394 -10.775 3.772 1.00 14.54 N ATOM 1052 CA PHE A 75 -1.014 -10.423 3.881 1.00 72.14 C ATOM 1053 C PHE A 75 -1.852 -11.609 4.369 1.00 0.24 C ATOM 1054 O PHE A 75 -1.778 -12.673 3.756 1.00 30.04 O ATOM 1055 CB PHE A 75 -1.502 -9.948 2.509 1.00 52.23 C ATOM 1056 CG PHE A 75 -2.988 -9.699 2.468 1.00 24.31 C ATOM 1057 CD1 PHE A 75 -3.848 -10.770 2.173 1.00 45.31 C ATOM 1058 CD2 PHE A 75 -3.519 -8.432 2.756 1.00 75.14 C ATOM 1059 CE1 PHE A 75 -5.236 -10.585 2.158 1.00 52.54 C ATOM 1060 CE2 PHE A 75 -4.911 -8.249 2.725 1.00 51.10 C ATOM 1061 CZ PHE A 75 -5.770 -9.319 2.437 1.00 51.33 C ATOM 0 H PHE A 75 0.536 -11.748 3.502 1.00 14.54 H new ATOM 0 HA PHE A 75 -1.129 -9.627 4.617 1.00 72.14 H new ATOM 0 HB2 PHE A 75 -0.978 -9.031 2.240 1.00 52.23 H new ATOM 0 HB3 PHE A 75 -1.243 -10.695 1.759 1.00 52.23 H new ATOM 0 HD1 PHE A 75 -3.435 -11.744 1.956 1.00 45.31 H new ATOM 0 HD2 PHE A 75 -2.865 -7.608 2.999 1.00 75.14 H new ATOM 0 HE1 PHE A 75 -5.892 -11.413 1.933 1.00 52.54 H new ATOM 0 HE2 PHE A 75 -5.325 -7.272 2.926 1.00 51.10 H new ATOM 0 HZ PHE A 75 -6.839 -9.169 2.430 1.00 51.33 H new ATOM 1070 N ARG A 76 -2.653 -11.434 5.430 1.00 2.33 N ATOM 1071 CA ARG A 76 -3.608 -12.402 5.993 1.00 12.41 C ATOM 1072 C ARG A 76 -4.896 -12.450 5.171 1.00 73.10 C ATOM 1073 O ARG A 76 -5.554 -11.425 4.995 1.00 63.00 O ATOM 1074 CB ARG A 76 -3.996 -11.978 7.424 1.00 34.01 C ATOM 1075 CG ARG A 76 -2.875 -12.073 8.466 1.00 13.25 C ATOM 1076 CD ARG A 76 -2.817 -13.437 9.163 1.00 52.24 C ATOM 1077 NE ARG A 76 -1.696 -13.449 10.106 1.00 40.33 N ATOM 1078 CZ ARG A 76 -1.311 -14.426 10.927 1.00 61.21 C ATOM 1079 NH1 ARG A 76 -1.962 -15.580 11.013 1.00 60.21 N ATOM 1080 NH2 ARG A 76 -0.230 -14.207 11.664 1.00 0.25 N ATOM 0 H ARG A 76 -2.652 -10.557 5.951 1.00 2.33 H new ATOM 0 HA ARG A 76 -3.125 -13.379 5.985 1.00 12.41 H new ATOM 0 HB2 ARG A 76 -4.355 -10.949 7.395 1.00 34.01 H new ATOM 0 HB3 ARG A 76 -4.830 -12.598 7.755 1.00 34.01 H new ATOM 0 HG2 ARG A 76 -1.919 -11.878 7.981 1.00 13.25 H new ATOM 0 HG3 ARG A 76 -3.017 -11.294 9.215 1.00 13.25 H new ATOM 0 HD2 ARG A 76 -3.752 -13.630 9.689 1.00 52.24 H new ATOM 0 HD3 ARG A 76 -2.696 -14.231 8.426 1.00 52.24 H new ATOM 0 HE ARG A 76 -1.136 -12.597 10.139 1.00 40.33 H new ATOM 0 HH11 ARG A 76 -2.789 -15.743 10.438 1.00 60.21 H new ATOM 0 HH12 ARG A 76 -1.635 -16.303 11.654 1.00 60.21 H new ATOM 0 HH21 ARG A 76 0.268 -13.320 11.588 1.00 0.25 H new ATOM 0 HH22 ARG A 76 0.103 -14.925 12.307 1.00 0.25 H new ATOM 1091 N SER A 77 -5.294 -13.632 4.710 1.00 74.23 N ATOM 1092 CA SER A 77 -6.570 -13.861 4.045 1.00 20.11 C ATOM 1093 C SER A 77 -7.601 -14.349 5.072 1.00 22.04 C ATOM 1094 O SER A 77 -7.228 -14.777 6.173 1.00 31.11 O ATOM 1095 CB SER A 77 -6.299 -14.995 3.049 1.00 4.43 C ATOM 1096 OG SER A 77 -7.188 -15.135 1.963 1.00 64.01 O ATOM 0 H SER A 77 -4.725 -14.475 4.791 1.00 74.23 H new ATOM 0 HA SER A 77 -6.952 -12.958 3.568 1.00 20.11 H new ATOM 0 HB2 SER A 77 -5.296 -14.856 2.646 1.00 4.43 H new ATOM 0 HB3 SER A 77 -6.293 -15.934 3.602 1.00 4.43 H new ATOM 0 HG SER A 77 -6.895 -15.877 1.394 1.00 64.01 H new ATOM 1101 N HIS A 78 -8.874 -14.405 4.673 1.00 73.40 N ATOM 1102 CA HIS A 78 -9.956 -14.969 5.477 1.00 2.11 C ATOM 1103 C HIS A 78 -9.792 -16.469 5.707 1.00 14.11 C ATOM 1104 O HIS A 78 -10.224 -16.986 6.735 1.00 3.31 O ATOM 1105 CB HIS A 78 -11.307 -14.729 4.791 1.00 51.53 C ATOM 1106 CG HIS A 78 -12.453 -14.708 5.769 1.00 60.03 C ATOM 1107 ND1 HIS A 78 -12.668 -13.728 6.707 1.00 40.52 N ATOM 1108 CD2 HIS A 78 -13.483 -15.604 5.854 1.00 23.23 C ATOM 1109 CE1 HIS A 78 -13.816 -14.005 7.341 1.00 55.20 C ATOM 1110 NE2 HIS A 78 -14.355 -15.141 6.851 1.00 15.25 N ATOM 0 H HIS A 78 -9.185 -14.054 3.767 1.00 73.40 H new ATOM 0 HA HIS A 78 -9.919 -14.466 6.443 1.00 2.11 H new ATOM 0 HB2 HIS A 78 -11.275 -13.782 4.253 1.00 51.53 H new ATOM 0 HB3 HIS A 78 -11.479 -15.510 4.051 1.00 51.53 H new ATOM 0 HD2 HIS A 78 -13.603 -16.501 5.264 1.00 23.23 H new ATOM 0 HE1 HIS A 78 -14.247 -13.406 8.130 1.00 55.20 H new ATOM 0 HE2 HIS A 78 -15.227 -15.578 7.148 1.00 15.25 H new ATOM 1117 N GLU A 79 -9.176 -17.181 4.763 1.00 33.11 N ATOM 1118 CA GLU A 79 -9.062 -18.639 4.789 1.00 13.13 C ATOM 1119 C GLU A 79 -7.973 -19.117 5.764 1.00 3.53 C ATOM 1120 O GLU A 79 -7.581 -20.283 5.758 1.00 63.11 O ATOM 1121 CB GLU A 79 -8.882 -19.150 3.344 1.00 43.32 C ATOM 1122 CG GLU A 79 -9.916 -20.221 2.977 1.00 3.21 C ATOM 1123 CD GLU A 79 -9.796 -21.520 3.780 1.00 12.54 C ATOM 1124 OE1 GLU A 79 -10.447 -21.651 4.841 1.00 4.22 O ATOM 1125 OE2 GLU A 79 -9.137 -22.458 3.286 1.00 30.42 O ATOM 0 H GLU A 79 -8.736 -16.755 3.947 1.00 33.11 H new ATOM 0 HA GLU A 79 -9.980 -19.075 5.183 1.00 13.13 H new ATOM 0 HB2 GLU A 79 -8.966 -18.313 2.651 1.00 43.32 H new ATOM 0 HB3 GLU A 79 -7.879 -19.560 3.228 1.00 43.32 H new ATOM 0 HG2 GLU A 79 -10.915 -19.809 3.123 1.00 3.21 H new ATOM 0 HG3 GLU A 79 -9.819 -20.454 1.917 1.00 3.21 H new ATOM 1130 N GLY A 80 -7.427 -18.214 6.585 1.00 15.24 N ATOM 1131 CA GLY A 80 -6.318 -18.502 7.482 1.00 43.34 C ATOM 1132 C GLY A 80 -5.000 -18.703 6.769 1.00 73.31 C ATOM 1133 O GLY A 80 -3.985 -18.972 7.409 1.00 34.41 O ATOM 0 H GLY A 80 -7.753 -17.249 6.641 1.00 15.24 H new ATOM 0 HA2 GLY A 80 -6.215 -17.683 8.194 1.00 43.34 H new ATOM 0 HA3 GLY A 80 -6.550 -19.398 8.058 1.00 43.34 H new ATOM 1137 N GLU A 81 -5.000 -18.495 5.462 1.00 30.32 N ATOM 1138 CA GLU A 81 -3.826 -18.493 4.634 1.00 12.54 C ATOM 1139 C GLU A 81 -3.236 -17.093 4.611 1.00 44.52 C ATOM 1140 O GLU A 81 -3.856 -16.135 5.094 1.00 44.43 O ATOM 1141 CB GLU A 81 -4.199 -18.975 3.223 1.00 43.54 C ATOM 1142 CG GLU A 81 -5.281 -18.046 2.619 1.00 50.54 C ATOM 1143 CD GLU A 81 -5.817 -18.327 1.217 1.00 32.34 C ATOM 1144 OE1 GLU A 81 -5.364 -19.252 0.526 1.00 10.45 O ATOM 1145 OE2 GLU A 81 -6.703 -17.508 0.828 1.00 21.23 O ATOM 0 H GLU A 81 -5.857 -18.317 4.938 1.00 30.32 H new ATOM 0 HA GLU A 81 -3.073 -19.173 5.034 1.00 12.54 H new ATOM 0 HB2 GLU A 81 -3.315 -18.981 2.585 1.00 43.54 H new ATOM 0 HB3 GLU A 81 -4.569 -20.000 3.265 1.00 43.54 H new ATOM 0 HG2 GLU A 81 -6.132 -18.049 3.300 1.00 50.54 H new ATOM 0 HG3 GLU A 81 -4.878 -17.033 2.618 1.00 50.54 H new ATOM 1150 N THR A 82 -2.052 -16.963 4.015 1.00 51.30 N ATOM 1151 CA THR A 82 -1.437 -15.672 3.773 1.00 45.40 C ATOM 1152 C THR A 82 -0.750 -15.747 2.411 1.00 53.44 C ATOM 1153 O THR A 82 -0.442 -16.846 1.939 1.00 30.45 O ATOM 1154 CB THR A 82 -0.497 -15.259 4.942 1.00 34.05 C ATOM 1155 OG1 THR A 82 0.791 -15.842 4.839 1.00 25.14 O ATOM 1156 CG2 THR A 82 -1.044 -15.659 6.317 1.00 10.54 C ATOM 0 H THR A 82 -1.497 -17.754 3.689 1.00 51.30 H new ATOM 0 HA THR A 82 -2.181 -14.876 3.742 1.00 45.40 H new ATOM 0 HB THR A 82 -0.436 -14.174 4.858 1.00 34.05 H new ATOM 0 HG1 THR A 82 1.164 -15.971 5.736 1.00 25.14 H new ATOM 0 HG21 THR A 82 -0.345 -15.345 7.092 1.00 10.54 H new ATOM 0 HG22 THR A 82 -2.008 -15.176 6.480 1.00 10.54 H new ATOM 0 HG23 THR A 82 -1.169 -16.741 6.358 1.00 10.54 H new ATOM 1164 N ALA A 83 -0.470 -14.597 1.805 1.00 23.42 N ATOM 1165 CA ALA A 83 0.358 -14.492 0.610 1.00 34.13 C ATOM 1166 C ALA A 83 1.428 -13.433 0.850 1.00 34.41 C ATOM 1167 O ALA A 83 1.516 -12.882 1.956 1.00 13.31 O ATOM 1168 CB ALA A 83 -0.522 -14.176 -0.609 1.00 41.20 C ATOM 0 H ALA A 83 -0.818 -13.698 2.137 1.00 23.42 H new ATOM 0 HA ALA A 83 0.859 -15.437 0.400 1.00 34.13 H new ATOM 0 HB1 ALA A 83 0.103 -14.099 -1.499 1.00 41.20 H new ATOM 0 HB2 ALA A 83 -1.253 -14.973 -0.747 1.00 41.20 H new ATOM 0 HB3 ALA A 83 -1.042 -13.232 -0.448 1.00 41.20 H new ATOM 1174 N TYR A 84 2.259 -13.151 -0.153 1.00 31.12 N ATOM 1175 CA TYR A 84 3.103 -11.977 -0.182 1.00 25.23 C ATOM 1176 C TYR A 84 2.551 -11.024 -1.238 1.00 32.13 C ATOM 1177 O TYR A 84 1.997 -11.470 -2.247 1.00 4.55 O ATOM 1178 CB TYR A 84 4.557 -12.364 -0.460 1.00 71.11 C ATOM 1179 CG TYR A 84 4.891 -12.589 -1.920 1.00 2.53 C ATOM 1180 CD1 TYR A 84 5.246 -11.490 -2.725 1.00 70.11 C ATOM 1181 CD2 TYR A 84 4.766 -13.870 -2.486 1.00 42.24 C ATOM 1182 CE1 TYR A 84 5.453 -11.664 -4.101 1.00 64.10 C ATOM 1183 CE2 TYR A 84 5.015 -14.060 -3.857 1.00 3.54 C ATOM 1184 CZ TYR A 84 5.362 -12.955 -4.667 1.00 43.33 C ATOM 1185 OH TYR A 84 5.610 -13.130 -5.992 1.00 70.20 O ATOM 0 H TYR A 84 2.360 -13.746 -0.976 1.00 31.12 H new ATOM 0 HA TYR A 84 3.097 -11.478 0.787 1.00 25.23 H new ATOM 0 HB2 TYR A 84 5.207 -11.580 -0.071 1.00 71.11 H new ATOM 0 HB3 TYR A 84 4.788 -13.274 0.094 1.00 71.11 H new ATOM 0 HD1 TYR A 84 5.359 -10.511 -2.282 1.00 70.11 H new ATOM 0 HD2 TYR A 84 4.479 -14.708 -1.868 1.00 42.24 H new ATOM 0 HE1 TYR A 84 5.681 -10.813 -4.726 1.00 64.10 H new ATOM 0 HE2 TYR A 84 4.941 -15.047 -4.289 1.00 3.54 H new ATOM 0 HH TYR A 84 5.506 -14.077 -6.222 1.00 70.20 H new ATOM 1194 N ILE A 85 2.717 -9.722 -1.026 1.00 21.11 N ATOM 1195 CA ILE A 85 2.103 -8.687 -1.840 1.00 41.13 C ATOM 1196 C ILE A 85 3.108 -7.601 -2.207 1.00 41.54 C ATOM 1197 O ILE A 85 4.205 -7.501 -1.645 1.00 70.42 O ATOM 1198 CB ILE A 85 0.841 -8.138 -1.139 1.00 21.12 C ATOM 1199 CG1 ILE A 85 1.130 -7.531 0.254 1.00 42.32 C ATOM 1200 CG2 ILE A 85 -0.237 -9.235 -1.051 1.00 34.21 C ATOM 1201 CD1 ILE A 85 -0.017 -6.678 0.811 1.00 24.21 C ATOM 0 H ILE A 85 3.293 -9.354 -0.269 1.00 21.11 H new ATOM 0 HA ILE A 85 1.779 -9.122 -2.786 1.00 41.13 H new ATOM 0 HB ILE A 85 0.471 -7.316 -1.752 1.00 21.12 H new ATOM 0 HG12 ILE A 85 1.342 -8.339 0.954 1.00 42.32 H new ATOM 0 HG13 ILE A 85 2.029 -6.918 0.193 1.00 42.32 H new ATOM 0 HG21 ILE A 85 -1.122 -8.836 -0.555 1.00 34.21 H new ATOM 0 HG22 ILE A 85 -0.502 -9.566 -2.055 1.00 34.21 H new ATOM 0 HG23 ILE A 85 0.149 -10.080 -0.481 1.00 34.21 H new ATOM 0 HD11 ILE A 85 0.262 -6.288 1.790 1.00 24.21 H new ATOM 0 HD12 ILE A 85 -0.216 -5.848 0.133 1.00 24.21 H new ATOM 0 HD13 ILE A 85 -0.913 -7.291 0.906 1.00 24.21 H new ATOM 1212 N ARG A 86 2.748 -6.828 -3.228 1.00 11.55 N ATOM 1213 CA ARG A 86 3.632 -5.976 -4.008 1.00 2.12 C ATOM 1214 C ARG A 86 2.929 -4.649 -4.205 1.00 54.21 C ATOM 1215 O ARG A 86 1.919 -4.602 -4.918 1.00 21.31 O ATOM 1216 CB ARG A 86 3.886 -6.643 -5.364 1.00 44.51 C ATOM 1217 CG ARG A 86 4.784 -7.883 -5.281 1.00 44.51 C ATOM 1218 CD ARG A 86 6.278 -7.550 -5.386 1.00 21.35 C ATOM 1219 NE ARG A 86 6.953 -8.581 -6.184 1.00 41.12 N ATOM 1220 CZ ARG A 86 6.967 -8.670 -7.519 1.00 52.34 C ATOM 1221 NH1 ARG A 86 6.602 -7.673 -8.314 1.00 21.42 N ATOM 1222 NH2 ARG A 86 7.352 -9.808 -8.061 1.00 21.34 N ATOM 0 H ARG A 86 1.781 -6.779 -3.548 1.00 11.55 H new ATOM 0 HA ARG A 86 4.586 -5.823 -3.504 1.00 2.12 H new ATOM 0 HB2 ARG A 86 2.930 -6.926 -5.805 1.00 44.51 H new ATOM 0 HB3 ARG A 86 4.344 -5.917 -6.036 1.00 44.51 H new ATOM 0 HG2 ARG A 86 4.598 -8.397 -4.338 1.00 44.51 H new ATOM 0 HG3 ARG A 86 4.514 -8.574 -6.080 1.00 44.51 H new ATOM 0 HD2 ARG A 86 6.412 -6.572 -5.847 1.00 21.35 H new ATOM 0 HD3 ARG A 86 6.721 -7.497 -4.391 1.00 21.35 H new ATOM 0 HE ARG A 86 7.461 -9.300 -5.670 1.00 41.12 H new ATOM 0 HH11 ARG A 86 6.293 -6.788 -7.913 1.00 21.42 H new ATOM 0 HH12 ARG A 86 6.631 -7.791 -9.327 1.00 21.42 H new ATOM 0 HH21 ARG A 86 7.628 -10.589 -7.466 1.00 21.34 H new ATOM 0 HH22 ARG A 86 7.374 -9.908 -9.076 1.00 21.34 H new ATOM 1233 N VAL A 87 3.436 -3.615 -3.534 1.00 32.32 N ATOM 1234 CA VAL A 87 2.891 -2.277 -3.652 1.00 50.12 C ATOM 1235 C VAL A 87 3.375 -1.662 -4.963 1.00 14.21 C ATOM 1236 O VAL A 87 4.429 -2.028 -5.487 1.00 71.21 O ATOM 1237 CB VAL A 87 3.231 -1.452 -2.385 1.00 43.25 C ATOM 1238 CG1 VAL A 87 4.609 -0.805 -2.313 1.00 10.51 C ATOM 1239 CG2 VAL A 87 2.203 -0.337 -2.170 1.00 42.24 C ATOM 0 H VAL A 87 4.231 -3.688 -2.899 1.00 32.32 H new ATOM 0 HA VAL A 87 1.802 -2.291 -3.700 1.00 50.12 H new ATOM 0 HB VAL A 87 3.214 -2.217 -1.608 1.00 43.25 H new ATOM 0 HG11 VAL A 87 4.707 -0.261 -1.373 1.00 10.51 H new ATOM 0 HG12 VAL A 87 5.377 -1.577 -2.367 1.00 10.51 H new ATOM 0 HG13 VAL A 87 4.730 -0.113 -3.147 1.00 10.51 H new ATOM 0 HG21 VAL A 87 2.462 0.229 -1.275 1.00 42.24 H new ATOM 0 HG22 VAL A 87 2.203 0.329 -3.033 1.00 42.24 H new ATOM 0 HG23 VAL A 87 1.212 -0.774 -2.049 1.00 42.24 H new ATOM 1249 N LYS A 88 2.627 -0.689 -5.470 1.00 62.15 N ATOM 1250 CA LYS A 88 3.082 0.285 -6.452 1.00 70.12 C ATOM 1251 C LYS A 88 2.268 1.544 -6.257 1.00 50.23 C ATOM 1252 O LYS A 88 1.184 1.485 -5.686 1.00 74.14 O ATOM 1253 CB LYS A 88 2.908 -0.231 -7.885 1.00 13.42 C ATOM 1254 CG LYS A 88 1.473 -0.695 -8.200 1.00 43.23 C ATOM 1255 CD LYS A 88 1.384 -1.293 -9.602 1.00 21.24 C ATOM 1256 CE LYS A 88 1.976 -2.701 -9.638 1.00 34.21 C ATOM 1257 NZ LYS A 88 2.078 -3.183 -11.024 1.00 12.11 N ATOM 0 H LYS A 88 1.653 -0.553 -5.198 1.00 62.15 H new ATOM 0 HA LYS A 88 4.145 0.476 -6.307 1.00 70.12 H new ATOM 0 HB2 LYS A 88 3.188 0.558 -8.583 1.00 13.42 H new ATOM 0 HB3 LYS A 88 3.595 -1.061 -8.050 1.00 13.42 H new ATOM 0 HG2 LYS A 88 1.157 -1.435 -7.465 1.00 43.23 H new ATOM 0 HG3 LYS A 88 0.788 0.149 -8.117 1.00 43.23 H new ATOM 0 HD2 LYS A 88 0.342 -1.325 -9.922 1.00 21.24 H new ATOM 0 HD3 LYS A 88 1.915 -0.654 -10.308 1.00 21.24 H new ATOM 0 HE2 LYS A 88 2.962 -2.699 -9.174 1.00 34.21 H new ATOM 0 HE3 LYS A 88 1.352 -3.379 -9.056 1.00 34.21 H new ATOM 0 HZ1 LYS A 88 2.482 -4.141 -11.029 1.00 12.11 H new ATOM 0 HZ2 LYS A 88 1.132 -3.204 -11.455 1.00 12.11 H new ATOM 0 HZ3 LYS A 88 2.692 -2.545 -11.569 1.00 12.11 H new ATOM 1267 N VAL A 89 2.762 2.656 -6.779 1.00 64.21 N ATOM 1268 CA VAL A 89 1.995 3.877 -6.884 1.00 14.34 C ATOM 1269 C VAL A 89 0.969 3.630 -7.983 1.00 41.41 C ATOM 1270 O VAL A 89 1.285 2.978 -8.983 1.00 14.50 O ATOM 1271 CB VAL A 89 2.925 5.065 -7.201 1.00 62.13 C ATOM 1272 CG1 VAL A 89 2.140 6.382 -7.145 1.00 10.44 C ATOM 1273 CG2 VAL A 89 4.128 5.110 -6.240 1.00 65.31 C ATOM 0 H VAL A 89 3.712 2.732 -7.142 1.00 64.21 H new ATOM 0 HA VAL A 89 1.493 4.135 -5.952 1.00 14.34 H new ATOM 0 HB VAL A 89 3.314 4.929 -8.210 1.00 62.13 H new ATOM 0 HG11 VAL A 89 2.808 7.213 -7.371 1.00 10.44 H new ATOM 0 HG12 VAL A 89 1.333 6.356 -7.877 1.00 10.44 H new ATOM 0 HG13 VAL A 89 1.721 6.514 -6.147 1.00 10.44 H new ATOM 0 HG21 VAL A 89 4.763 5.959 -6.492 1.00 65.31 H new ATOM 0 HG22 VAL A 89 3.771 5.214 -5.215 1.00 65.31 H new ATOM 0 HG23 VAL A 89 4.702 4.188 -6.332 1.00 65.31 H new ATOM 1283 N ASP A 90 -0.240 4.137 -7.784 1.00 73.14 N ATOM 1284 CA ASP A 90 -1.257 4.215 -8.820 1.00 52.22 C ATOM 1285 C ASP A 90 -1.047 5.516 -9.566 1.00 54.21 C ATOM 1286 O ASP A 90 -1.569 6.567 -9.117 1.00 64.01 O ATOM 1287 CB ASP A 90 -2.689 4.132 -8.284 1.00 14.32 C ATOM 1288 CG ASP A 90 -3.705 4.075 -9.440 1.00 5.22 C ATOM 1289 OD1 ASP A 90 -3.328 3.974 -10.634 1.00 73.44 O ATOM 1290 OD2 ASP A 90 -4.925 4.074 -9.175 1.00 42.45 O ATOM 0 H ASP A 90 -0.545 4.511 -6.885 1.00 73.14 H new ATOM 0 HA ASP A 90 -1.146 3.351 -9.475 1.00 52.22 H new ATOM 0 HB2 ASP A 90 -2.796 3.247 -7.656 1.00 14.32 H new ATOM 0 HB3 ASP A 90 -2.897 4.997 -7.654 1.00 14.32 H new