USER MOD reduce.3.24.130724 H: found=0, std=0, add=594, rem=0, adj=17 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 30:sc=-0.00442 USER MOD Set 1.2: A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 30:sc= 0.0479 USER MOD Single : A 16 ASN : amide:sc= -0.686 X(o=-0.69,f=-0.41) USER MOD Single : A 21 SER OG : rot 180:sc=-1.3e-06 USER MOD Single : A 26 SER OG : rot 180:sc= 0.42 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 1.04 K(o=1,f=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -0.0306 X(o=-0.031,f=-0.17) USER MOD Single : A 36 MET CE :methyl -167:sc= -0.228 (180deg=-0.813) USER MOD Single : A 43 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 MET CE :methyl -179:sc= -0.762 (180deg=-0.77) USER MOD Single : A 64 THR OG1 : rot 77:sc= 1.1 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= 0.0198 X(o=0.02,f=-0.15) USER MOD Single : A 73 THR OG1 : rot -127:sc= 1.07 USER MOD Single : A 74 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.00323) USER MOD Single : A 77 SER OG : rot -75:sc= 0.717 USER MOD Single : A 78 HIS : no HD1:sc= -0.738 X(o=-0.74,f=-1) USER MOD Single : A 82 THR OG1 : rot -158:sc= -1.29 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 -5.260 11.319 -6.626 1.00 31.14 N ATOM 180 CA SER A 14 -4.178 12.207 -6.229 1.00 33.53 C ATOM 181 C SER A 14 -2.856 11.457 -6.043 1.00 14.01 C ATOM 182 O SER A 14 -2.788 10.224 -6.127 1.00 42.32 O ATOM 183 CB SER A 14 -4.603 13.019 -5.004 1.00 1.15 C ATOM 184 OG SER A 14 -5.657 13.886 -5.388 1.00 55.11 O ATOM 0 HA SER A 14 -3.982 12.914 -7.035 1.00 33.53 H new ATOM 0 HB2 SER A 14 -4.930 12.355 -4.203 1.00 1.15 H new ATOM 0 HB3 SER A 14 -3.761 13.593 -4.618 1.00 1.15 H new ATOM 0 HG SER A 14 -6.170 13.475 -6.115 1.00 55.11 H new ATOM 189 N GLU A 15 -1.788 12.205 -5.767 1.00 31.44 N ATOM 190 CA GLU A 15 -0.427 11.759 -5.475 1.00 4.03 C ATOM 191 C GLU A 15 -0.357 10.993 -4.141 1.00 0.41 C ATOM 192 O GLU A 15 0.597 11.120 -3.382 1.00 40.43 O ATOM 193 CB GLU A 15 0.543 12.961 -5.431 1.00 62.10 C ATOM 194 CG GLU A 15 0.428 13.989 -6.562 1.00 55.23 C ATOM 195 CD GLU A 15 -0.486 15.157 -6.177 1.00 11.15 C ATOM 196 OE1 GLU A 15 -1.719 14.955 -6.102 1.00 73.51 O ATOM 197 OE2 GLU A 15 0.030 16.262 -5.878 1.00 23.22 O ATOM 0 H GLU A 15 -1.859 13.222 -5.740 1.00 31.44 H new ATOM 0 HA GLU A 15 -0.129 11.083 -6.277 1.00 4.03 H new ATOM 0 HB2 GLU A 15 0.396 13.481 -4.484 1.00 62.10 H new ATOM 0 HB3 GLU A 15 1.562 12.574 -5.427 1.00 62.10 H new ATOM 0 HG2 GLU A 15 1.419 14.369 -6.810 1.00 55.23 H new ATOM 0 HG3 GLU A 15 0.040 13.503 -7.457 1.00 55.23 H new ATOM 202 N ASN A 16 -1.416 10.290 -3.760 1.00 62.32 N ATOM 203 CA ASN A 16 -1.606 9.610 -2.490 1.00 54.24 C ATOM 204 C ASN A 16 -2.363 8.288 -2.756 1.00 24.53 C ATOM 205 O ASN A 16 -2.844 7.627 -1.841 1.00 55.32 O ATOM 206 CB ASN A 16 -2.254 10.566 -1.438 1.00 24.14 C ATOM 207 CG ASN A 16 -2.574 11.998 -1.846 1.00 62.22 C ATOM 208 OD1 ASN A 16 -3.727 12.395 -1.968 1.00 21.31 O ATOM 209 ND2 ASN A 16 -1.542 12.802 -2.058 1.00 0.44 N ATOM 0 H ASN A 16 -2.221 10.173 -4.376 1.00 62.32 H new ATOM 0 HA ASN A 16 -0.656 9.334 -2.032 1.00 54.24 H new ATOM 0 HB2 ASN A 16 -3.182 10.104 -1.100 1.00 24.14 H new ATOM 0 HB3 ASN A 16 -1.587 10.609 -0.577 1.00 24.14 H new ATOM 0 HD21 ASN A 16 -1.699 13.773 -2.329 1.00 0.44 H new ATOM 0 HD22 ASN A 16 -0.591 12.450 -1.951 1.00 0.44 H new ATOM 215 N ARG A 17 -2.427 7.861 -4.031 1.00 12.34 N ATOM 216 CA ARG A 17 -3.179 6.695 -4.529 1.00 13.11 C ATOM 217 C ARG A 17 -2.223 5.549 -4.843 1.00 32.12 C ATOM 218 O ARG A 17 -1.401 5.714 -5.753 1.00 4.12 O ATOM 219 CB ARG A 17 -4.060 7.054 -5.761 1.00 53.01 C ATOM 220 CG ARG A 17 -5.376 6.255 -5.784 1.00 1.12 C ATOM 221 CD ARG A 17 -5.506 5.293 -6.966 1.00 33.51 C ATOM 222 NE ARG A 17 -6.844 4.692 -6.940 1.00 72.23 N ATOM 223 CZ ARG A 17 -7.538 4.099 -7.914 1.00 1.45 C ATOM 224 NH1 ARG A 17 -7.041 3.930 -9.132 1.00 15.35 N ATOM 225 NH2 ARG A 17 -8.778 3.717 -7.655 1.00 75.34 N ATOM 0 H ARG A 17 -1.930 8.345 -4.779 1.00 12.34 H new ATOM 0 HA ARG A 17 -3.860 6.373 -3.742 1.00 13.11 H new ATOM 0 HB2 ARG A 17 -4.284 8.121 -5.747 1.00 53.01 H new ATOM 0 HB3 ARG A 17 -3.501 6.857 -6.676 1.00 53.01 H new ATOM 0 HG2 ARG A 17 -5.459 5.687 -4.857 1.00 1.12 H new ATOM 0 HG3 ARG A 17 -6.212 6.954 -5.806 1.00 1.12 H new ATOM 0 HD2 ARG A 17 -5.349 5.825 -7.905 1.00 33.51 H new ATOM 0 HD3 ARG A 17 -4.742 4.517 -6.907 1.00 33.51 H new ATOM 0 HE ARG A 17 -7.318 4.734 -6.038 1.00 72.23 H new ATOM 0 HH11 ARG A 17 -6.100 4.258 -9.349 1.00 15.35 H new ATOM 0 HH12 ARG A 17 -7.600 3.472 -9.852 1.00 15.35 H new ATOM 0 HH21 ARG A 17 -9.179 3.878 -6.731 1.00 75.34 H new ATOM 0 HH22 ARG A 17 -9.333 3.261 -8.379 1.00 75.34 H new ATOM 236 N VAL A 18 -2.328 4.422 -4.135 1.00 31.44 N ATOM 237 CA VAL A 18 -1.559 3.209 -4.423 1.00 51.11 C ATOM 238 C VAL A 18 -2.482 2.002 -4.679 1.00 60.14 C ATOM 239 O VAL A 18 -3.700 2.085 -4.544 1.00 24.44 O ATOM 240 CB VAL A 18 -0.531 2.984 -3.287 1.00 12.24 C ATOM 241 CG1 VAL A 18 0.808 3.614 -3.674 1.00 15.13 C ATOM 242 CG2 VAL A 18 -0.950 3.549 -1.911 1.00 62.51 C ATOM 0 H VAL A 18 -2.956 4.325 -3.337 1.00 31.44 H new ATOM 0 HA VAL A 18 -1.000 3.331 -5.351 1.00 51.11 H new ATOM 0 HB VAL A 18 -0.461 1.902 -3.174 1.00 12.24 H new ATOM 0 HG11 VAL A 18 1.530 3.455 -2.873 1.00 15.13 H new ATOM 0 HG12 VAL A 18 1.175 3.153 -4.591 1.00 15.13 H new ATOM 0 HG13 VAL A 18 0.674 4.684 -3.834 1.00 15.13 H new ATOM 0 HG21 VAL A 18 -0.168 3.344 -1.180 1.00 62.51 H new ATOM 0 HG22 VAL A 18 -1.099 4.626 -1.990 1.00 62.51 H new ATOM 0 HG23 VAL A 18 -1.879 3.077 -1.591 1.00 62.51 H new ATOM 252 N VAL A 19 -1.928 0.857 -5.072 1.00 3.04 N ATOM 253 CA VAL A 19 -2.608 -0.425 -5.173 1.00 15.01 C ATOM 254 C VAL A 19 -1.662 -1.486 -4.568 1.00 61.51 C ATOM 255 O VAL A 19 -0.559 -1.170 -4.102 1.00 33.22 O ATOM 256 CB VAL A 19 -2.945 -0.713 -6.648 1.00 54.14 C ATOM 257 CG1 VAL A 19 -4.078 0.151 -7.201 1.00 0.33 C ATOM 258 CG2 VAL A 19 -1.783 -0.633 -7.610 1.00 64.41 C ATOM 0 H VAL A 19 -0.946 0.799 -5.341 1.00 3.04 H new ATOM 0 HA VAL A 19 -3.552 -0.433 -4.628 1.00 15.01 H new ATOM 0 HB VAL A 19 -3.264 -1.754 -6.595 1.00 54.14 H new ATOM 0 HG11 VAL A 19 -4.258 -0.109 -8.244 1.00 0.33 H new ATOM 0 HG12 VAL A 19 -4.985 -0.024 -6.622 1.00 0.33 H new ATOM 0 HG13 VAL A 19 -3.800 1.203 -7.132 1.00 0.33 H new ATOM 0 HG21 VAL A 19 -2.131 -0.853 -8.619 1.00 64.41 H new ATOM 0 HG22 VAL A 19 -1.357 0.370 -7.583 1.00 64.41 H new ATOM 0 HG23 VAL A 19 -1.022 -1.358 -7.322 1.00 64.41 H new ATOM 268 N VAL A 20 -2.068 -2.752 -4.567 1.00 0.13 N ATOM 269 CA VAL A 20 -1.318 -3.916 -4.113 1.00 12.21 C ATOM 270 C VAL A 20 -1.518 -5.016 -5.163 1.00 44.51 C ATOM 271 O VAL A 20 -2.557 -5.037 -5.823 1.00 44.31 O ATOM 272 CB VAL A 20 -1.850 -4.326 -2.724 1.00 60.10 C ATOM 273 CG1 VAL A 20 -1.150 -5.564 -2.154 1.00 75.41 C ATOM 274 CG2 VAL A 20 -1.696 -3.201 -1.691 1.00 31.25 C ATOM 0 H VAL A 20 -2.995 -3.008 -4.907 1.00 0.13 H new ATOM 0 HA VAL A 20 -0.251 -3.718 -4.010 1.00 12.21 H new ATOM 0 HB VAL A 20 -2.904 -4.549 -2.893 1.00 60.10 H new ATOM 0 HG11 VAL A 20 -1.569 -5.801 -1.176 1.00 75.41 H new ATOM 0 HG12 VAL A 20 -1.299 -6.408 -2.827 1.00 75.41 H new ATOM 0 HG13 VAL A 20 -0.083 -5.365 -2.053 1.00 75.41 H new ATOM 0 HG21 VAL A 20 -2.084 -3.535 -0.729 1.00 31.25 H new ATOM 0 HG22 VAL A 20 -0.642 -2.944 -1.588 1.00 31.25 H new ATOM 0 HG23 VAL A 20 -2.253 -2.324 -2.022 1.00 31.25 H new ATOM 284 N SER A 21 -0.569 -5.951 -5.295 1.00 12.41 N ATOM 285 CA SER A 21 -0.625 -7.080 -6.217 1.00 3.43 C ATOM 286 C SER A 21 -0.095 -8.325 -5.507 1.00 43.21 C ATOM 287 O SER A 21 0.729 -8.191 -4.601 1.00 0.42 O ATOM 288 CB SER A 21 0.241 -6.769 -7.442 1.00 32.34 C ATOM 289 OG SER A 21 -0.407 -7.079 -8.650 1.00 1.41 O ATOM 0 H SER A 21 0.287 -5.937 -4.741 1.00 12.41 H new ATOM 0 HA SER A 21 -1.652 -7.255 -6.538 1.00 3.43 H new ATOM 0 HB2 SER A 21 0.507 -5.712 -7.437 1.00 32.34 H new ATOM 0 HB3 SER A 21 1.172 -7.332 -7.378 1.00 32.34 H new ATOM 0 HG SER A 21 0.182 -6.862 -9.402 1.00 1.41 H new ATOM 294 N GLY A 22 -0.507 -9.517 -5.950 1.00 13.54 N ATOM 295 CA GLY A 22 -0.166 -10.821 -5.380 1.00 71.22 C ATOM 296 C GLY A 22 -1.249 -11.378 -4.443 1.00 71.40 C ATOM 297 O GLY A 22 -1.046 -12.397 -3.790 1.00 14.33 O ATOM 0 H GLY A 22 -1.121 -9.601 -6.760 1.00 13.54 H new ATOM 0 HA2 GLY A 22 0.003 -11.530 -6.190 1.00 71.22 H new ATOM 0 HA3 GLY A 22 0.771 -10.735 -4.830 1.00 71.22 H new ATOM 301 N LEU A 23 -2.392 -10.700 -4.321 1.00 0.55 N ATOM 302 CA LEU A 23 -3.369 -10.961 -3.259 1.00 34.42 C ATOM 303 C LEU A 23 -4.037 -12.343 -3.377 1.00 74.43 C ATOM 304 O LEU A 23 -4.142 -12.877 -4.485 1.00 1.13 O ATOM 305 CB LEU A 23 -4.407 -9.825 -3.259 1.00 23.41 C ATOM 306 CG LEU A 23 -3.861 -8.611 -2.481 1.00 63.00 C ATOM 307 CD1 LEU A 23 -4.500 -7.310 -2.956 1.00 53.24 C ATOM 308 CD2 LEU A 23 -4.096 -8.782 -0.978 1.00 44.14 C ATOM 0 H LEU A 23 -2.668 -9.952 -4.957 1.00 0.55 H new ATOM 0 HA LEU A 23 -2.842 -10.983 -2.305 1.00 34.42 H new ATOM 0 HB2 LEU A 23 -4.641 -9.535 -4.283 1.00 23.41 H new ATOM 0 HB3 LEU A 23 -5.336 -10.170 -2.805 1.00 23.41 H new ATOM 0 HG LEU A 23 -2.789 -8.558 -2.673 1.00 63.00 H new ATOM 0 HD11 LEU A 23 -4.092 -6.475 -2.386 1.00 53.24 H new ATOM 0 HD12 LEU A 23 -4.287 -7.165 -4.015 1.00 53.24 H new ATOM 0 HD13 LEU A 23 -5.579 -7.359 -2.807 1.00 53.24 H new ATOM 0 HD21 LEU A 23 -3.703 -7.915 -0.447 1.00 44.14 H new ATOM 0 HD22 LEU A 23 -5.165 -8.872 -0.785 1.00 44.14 H new ATOM 0 HD23 LEU A 23 -3.587 -9.681 -0.630 1.00 44.14 H new ATOM 319 N PRO A 24 -4.524 -12.923 -2.265 1.00 3.11 N ATOM 320 CA PRO A 24 -5.257 -14.188 -2.278 1.00 0.12 C ATOM 321 C PRO A 24 -6.731 -14.012 -2.679 1.00 12.14 C ATOM 322 O PRO A 24 -7.253 -12.895 -2.632 1.00 24.43 O ATOM 323 CB PRO A 24 -5.148 -14.698 -0.848 1.00 54.21 C ATOM 324 CG PRO A 24 -5.121 -13.423 -0.021 1.00 71.02 C ATOM 325 CD PRO A 24 -4.356 -12.454 -0.893 1.00 11.41 C ATOM 0 HA PRO A 24 -4.844 -14.878 -3.014 1.00 0.12 H new ATOM 0 HB2 PRO A 24 -5.994 -15.332 -0.582 1.00 54.21 H new ATOM 0 HB3 PRO A 24 -4.246 -15.292 -0.701 1.00 54.21 H new ATOM 0 HG2 PRO A 24 -6.127 -13.062 0.193 1.00 71.02 H new ATOM 0 HG3 PRO A 24 -4.626 -13.577 0.938 1.00 71.02 H new ATOM 0 HD2 PRO A 24 -4.740 -11.440 -0.778 1.00 11.41 H new ATOM 0 HD3 PRO A 24 -3.302 -12.429 -0.616 1.00 11.41 H new ATOM 330 N PRO A 25 -7.440 -15.111 -3.000 1.00 42.12 N ATOM 331 CA PRO A 25 -8.804 -15.082 -3.536 1.00 31.22 C ATOM 332 C PRO A 25 -9.873 -14.685 -2.505 1.00 71.42 C ATOM 333 O PRO A 25 -11.048 -14.553 -2.864 1.00 24.22 O ATOM 334 CB PRO A 25 -9.047 -16.505 -4.056 1.00 22.35 C ATOM 335 CG PRO A 25 -8.144 -17.365 -3.181 1.00 40.54 C ATOM 336 CD PRO A 25 -6.929 -16.475 -3.003 1.00 3.12 C ATOM 0 HA PRO A 25 -8.889 -14.318 -4.309 1.00 31.22 H new ATOM 0 HB2 PRO A 25 -10.093 -16.794 -3.958 1.00 22.35 H new ATOM 0 HB3 PRO A 25 -8.788 -16.596 -5.111 1.00 22.35 H new ATOM 0 HG2 PRO A 25 -8.613 -17.609 -2.228 1.00 40.54 H new ATOM 0 HG3 PRO A 25 -7.890 -18.309 -3.662 1.00 40.54 H new ATOM 0 HD2 PRO A 25 -6.410 -16.701 -2.071 1.00 3.12 H new ATOM 0 HD3 PRO A 25 -6.213 -16.623 -3.811 1.00 3.12 H new ATOM 341 N SER A 26 -9.487 -14.534 -1.235 1.00 72.33 N ATOM 342 CA SER A 26 -10.328 -14.324 -0.079 1.00 71.02 C ATOM 343 C SER A 26 -9.582 -13.423 0.925 1.00 40.51 C ATOM 344 O SER A 26 -9.360 -13.813 2.071 1.00 21.14 O ATOM 345 CB SER A 26 -10.654 -15.720 0.487 1.00 74.30 C ATOM 346 OG SER A 26 -11.755 -16.291 -0.197 1.00 33.44 O ATOM 0 H SER A 26 -8.499 -14.559 -0.981 1.00 72.33 H new ATOM 0 HA SER A 26 -11.261 -13.814 -0.318 1.00 71.02 H new ATOM 0 HB2 SER A 26 -9.784 -16.369 0.392 1.00 74.30 H new ATOM 0 HB3 SER A 26 -10.880 -15.643 1.551 1.00 74.30 H new ATOM 0 HG SER A 26 -11.947 -17.177 0.174 1.00 33.44 H new ATOM 351 N GLY A 27 -9.103 -12.242 0.512 1.00 11.55 N ATOM 352 CA GLY A 27 -8.427 -11.277 1.383 1.00 35.03 C ATOM 353 C GLY A 27 -9.150 -9.937 1.401 1.00 21.01 C ATOM 354 O GLY A 27 -9.124 -9.232 0.392 1.00 34.32 O ATOM 0 H GLY A 27 -9.177 -11.927 -0.455 1.00 11.55 H new ATOM 0 HA2 GLY A 27 -8.373 -11.676 2.396 1.00 35.03 H new ATOM 0 HA3 GLY A 27 -7.402 -11.134 1.042 1.00 35.03 H new ATOM 358 N SER A 28 -9.758 -9.547 2.527 1.00 74.14 N ATOM 359 CA SER A 28 -10.534 -8.310 2.588 1.00 55.11 C ATOM 360 C SER A 28 -9.648 -7.073 2.659 1.00 64.34 C ATOM 361 O SER A 28 -8.557 -7.104 3.227 1.00 61.41 O ATOM 362 CB SER A 28 -11.452 -8.292 3.817 1.00 44.30 C ATOM 363 OG SER A 28 -12.235 -9.461 3.883 1.00 14.14 O ATOM 0 H SER A 28 -9.726 -10.069 3.403 1.00 74.14 H new ATOM 0 HA SER A 28 -11.120 -8.284 1.669 1.00 55.11 H new ATOM 0 HB2 SER A 28 -10.851 -8.202 4.722 1.00 44.30 H new ATOM 0 HB3 SER A 28 -12.101 -7.418 3.777 1.00 44.30 H new ATOM 0 HG SER A 28 -12.810 -9.425 4.676 1.00 14.14 H new ATOM 368 N TRP A 29 -10.199 -5.942 2.213 1.00 4.55 N ATOM 369 CA TRP A 29 -9.588 -4.628 2.363 1.00 0.22 C ATOM 370 C TRP A 29 -9.337 -4.244 3.818 1.00 35.02 C ATOM 371 O TRP A 29 -8.449 -3.443 4.099 1.00 74.04 O ATOM 372 CB TRP A 29 -10.479 -3.580 1.700 1.00 53.20 C ATOM 373 CG TRP A 29 -11.896 -3.495 2.175 1.00 31.42 C ATOM 374 CD1 TRP A 29 -12.979 -3.951 1.507 1.00 63.20 C ATOM 375 CD2 TRP A 29 -12.415 -2.862 3.382 1.00 13.41 C ATOM 376 NE1 TRP A 29 -14.119 -3.679 2.234 1.00 60.23 N ATOM 377 CE2 TRP A 29 -13.825 -3.059 3.430 1.00 60.13 C ATOM 378 CE3 TRP A 29 -11.834 -2.125 4.435 1.00 34.34 C ATOM 379 CZ2 TRP A 29 -14.609 -2.602 4.500 1.00 74.41 C ATOM 380 CZ3 TRP A 29 -12.610 -1.658 5.508 1.00 75.10 C ATOM 381 CH2 TRP A 29 -13.992 -1.908 5.552 1.00 40.32 C ATOM 0 H TRP A 29 -11.097 -5.918 1.730 1.00 4.55 H new ATOM 0 HA TRP A 29 -8.613 -4.670 1.878 1.00 0.22 H new ATOM 0 HB2 TRP A 29 -10.015 -2.603 1.840 1.00 53.20 H new ATOM 0 HB3 TRP A 29 -10.492 -3.776 0.628 1.00 53.20 H new ATOM 0 HD1 TRP A 29 -12.955 -4.452 0.550 1.00 63.20 H new ATOM 0 HE1 TRP A 29 -15.064 -3.908 1.925 1.00 60.23 H new ATOM 0 HE3 TRP A 29 -10.775 -1.916 4.416 1.00 34.34 H new ATOM 0 HZ2 TRP A 29 -15.674 -2.782 4.514 1.00 74.41 H new ATOM 0 HZ3 TRP A 29 -12.141 -1.102 6.306 1.00 75.10 H new ATOM 0 HH2 TRP A 29 -14.578 -1.567 6.393 1.00 40.32 H new ATOM 391 N GLN A 30 -10.117 -4.801 4.745 1.00 13.54 N ATOM 392 CA GLN A 30 -9.960 -4.538 6.161 1.00 52.50 C ATOM 393 C GLN A 30 -8.607 -5.091 6.603 1.00 53.44 C ATOM 394 O GLN A 30 -7.782 -4.331 7.111 1.00 42.20 O ATOM 395 CB GLN A 30 -11.171 -5.115 6.908 1.00 71.10 C ATOM 396 CG GLN A 30 -11.414 -4.385 8.235 1.00 41.22 C ATOM 397 CD GLN A 30 -12.863 -4.521 8.691 1.00 32.22 C ATOM 398 OE1 GLN A 30 -13.154 -5.161 9.695 1.00 21.25 O ATOM 399 NE2 GLN A 30 -13.801 -3.930 7.964 1.00 71.00 N ATOM 0 H GLN A 30 -10.875 -5.448 4.526 1.00 13.54 H new ATOM 0 HA GLN A 30 -9.947 -3.473 6.394 1.00 52.50 H new ATOM 0 HB2 GLN A 30 -12.059 -5.036 6.280 1.00 71.10 H new ATOM 0 HB3 GLN A 30 -11.010 -6.176 7.099 1.00 71.10 H new ATOM 0 HG2 GLN A 30 -10.751 -4.789 9.000 1.00 41.22 H new ATOM 0 HG3 GLN A 30 -11.165 -3.330 8.122 1.00 41.22 H new ATOM 0 HE21 GLN A 30 -13.543 -3.401 7.131 1.00 71.00 H new ATOM 0 HE22 GLN A 30 -14.781 -4.004 8.238 1.00 71.00 H new ATOM 406 N ASP A 31 -8.347 -6.368 6.292 1.00 0.24 N ATOM 407 CA ASP A 31 -7.072 -7.048 6.524 1.00 14.45 C ATOM 408 C ASP A 31 -5.942 -6.399 5.724 1.00 13.25 C ATOM 409 O ASP A 31 -4.783 -6.481 6.137 1.00 73.11 O ATOM 410 CB ASP A 31 -7.170 -8.549 6.157 1.00 41.34 C ATOM 411 CG ASP A 31 -7.803 -9.408 7.247 1.00 13.33 C ATOM 412 OD1 ASP A 31 -7.568 -9.144 8.448 1.00 35.44 O ATOM 413 OD2 ASP A 31 -8.529 -10.359 6.906 1.00 41.32 O ATOM 0 H ASP A 31 -9.044 -6.973 5.858 1.00 0.24 H new ATOM 0 HA ASP A 31 -6.846 -6.955 7.586 1.00 14.45 H new ATOM 0 HB2 ASP A 31 -7.752 -8.653 5.241 1.00 41.34 H new ATOM 0 HB3 ASP A 31 -6.170 -8.927 5.943 1.00 41.34 H new ATOM 417 N LEU A 32 -6.251 -5.770 4.582 1.00 20.33 N ATOM 418 CA LEU A 32 -5.280 -5.036 3.772 1.00 33.15 C ATOM 419 C LEU A 32 -4.779 -3.860 4.589 1.00 72.02 C ATOM 420 O LEU A 32 -3.589 -3.781 4.866 1.00 12.32 O ATOM 421 CB LEU A 32 -5.902 -4.554 2.447 1.00 32.14 C ATOM 422 CG LEU A 32 -4.963 -4.189 1.283 1.00 60.42 C ATOM 423 CD1 LEU A 32 -4.072 -2.989 1.588 1.00 44.54 C ATOM 424 CD2 LEU A 32 -4.082 -5.361 0.868 1.00 51.23 C ATOM 0 H LEU A 32 -7.194 -5.759 4.194 1.00 20.33 H new ATOM 0 HA LEU A 32 -4.451 -5.694 3.511 1.00 33.15 H new ATOM 0 HB2 LEU A 32 -6.578 -5.334 2.095 1.00 32.14 H new ATOM 0 HB3 LEU A 32 -6.513 -3.678 2.667 1.00 32.14 H new ATOM 0 HG LEU A 32 -5.628 -3.925 0.460 1.00 60.42 H new ATOM 0 HD11 LEU A 32 -3.434 -2.782 0.729 1.00 44.54 H new ATOM 0 HD12 LEU A 32 -4.693 -2.118 1.797 1.00 44.54 H new ATOM 0 HD13 LEU A 32 -3.451 -3.208 2.457 1.00 44.54 H new ATOM 0 HD21 LEU A 32 -3.436 -5.057 0.044 1.00 51.23 H new ATOM 0 HD22 LEU A 32 -3.469 -5.672 1.714 1.00 51.23 H new ATOM 0 HD23 LEU A 32 -4.710 -6.193 0.549 1.00 51.23 H new ATOM 435 N LYS A 33 -5.673 -2.944 4.973 1.00 43.40 N ATOM 436 CA LYS A 33 -5.307 -1.716 5.669 1.00 20.45 C ATOM 437 C LYS A 33 -4.640 -2.054 7.002 1.00 14.13 C ATOM 438 O LYS A 33 -3.628 -1.439 7.331 1.00 53.42 O ATOM 439 CB LYS A 33 -6.549 -0.840 5.846 1.00 13.13 C ATOM 440 CG LYS A 33 -6.222 0.660 6.008 1.00 0.22 C ATOM 441 CD LYS A 33 -7.535 1.331 6.424 1.00 13.55 C ATOM 442 CE LYS A 33 -7.421 2.805 6.815 1.00 55.40 C ATOM 443 NZ LYS A 33 -8.641 3.241 7.524 1.00 23.43 N ATOM 0 H LYS A 33 -6.675 -3.038 4.807 1.00 43.40 H new ATOM 0 HA LYS A 33 -4.585 -1.150 5.080 1.00 20.45 H new ATOM 0 HB2 LYS A 33 -7.203 -0.971 4.984 1.00 13.13 H new ATOM 0 HB3 LYS A 33 -7.103 -1.180 6.721 1.00 13.13 H new ATOM 0 HG2 LYS A 33 -5.449 0.813 6.761 1.00 0.22 H new ATOM 0 HG3 LYS A 33 -5.846 1.081 5.076 1.00 0.22 H new ATOM 0 HD2 LYS A 33 -8.245 1.244 5.601 1.00 13.55 H new ATOM 0 HD3 LYS A 33 -7.954 0.780 7.266 1.00 13.55 H new ATOM 0 HE2 LYS A 33 -6.549 2.953 7.452 1.00 55.40 H new ATOM 0 HE3 LYS A 33 -7.272 3.415 5.924 1.00 55.40 H new ATOM 0 HZ1 LYS A 33 -8.552 4.244 7.784 1.00 23.43 H new ATOM 0 HZ2 LYS A 33 -9.466 3.117 6.903 1.00 23.43 H new ATOM 0 HZ3 LYS A 33 -8.766 2.670 8.384 1.00 23.43 H new ATOM 453 N ASP A 34 -5.139 -3.074 7.713 1.00 34.15 N ATOM 454 CA ASP A 34 -4.607 -3.539 9.003 1.00 41.12 C ATOM 455 C ASP A 34 -3.162 -4.024 8.904 1.00 20.41 C ATOM 456 O ASP A 34 -2.465 -4.094 9.922 1.00 63.40 O ATOM 457 CB ASP A 34 -5.464 -4.677 9.586 1.00 73.33 C ATOM 458 CG ASP A 34 -5.872 -4.414 11.030 1.00 64.21 C ATOM 459 OD1 ASP A 34 -6.699 -3.507 11.262 1.00 33.35 O ATOM 460 OD2 ASP A 34 -5.470 -5.175 11.943 1.00 32.15 O ATOM 0 H ASP A 34 -5.946 -3.614 7.399 1.00 34.15 H new ATOM 0 HA ASP A 34 -4.639 -2.672 9.662 1.00 41.12 H new ATOM 0 HB2 ASP A 34 -6.358 -4.804 8.976 1.00 73.33 H new ATOM 0 HB3 ASP A 34 -4.906 -5.612 9.533 1.00 73.33 H new ATOM 464 N HIS A 35 -2.687 -4.312 7.690 1.00 31.03 N ATOM 465 CA HIS A 35 -1.287 -4.573 7.426 1.00 52.21 C ATOM 466 C HIS A 35 -0.600 -3.349 6.828 1.00 34.24 C ATOM 467 O HIS A 35 0.471 -2.964 7.297 1.00 43.14 O ATOM 468 CB HIS A 35 -1.141 -5.832 6.554 1.00 2.41 C ATOM 469 CG HIS A 35 0.022 -6.669 7.016 1.00 52.31 C ATOM 470 ND1 HIS A 35 0.127 -7.254 8.257 1.00 21.05 N ATOM 471 CD2 HIS A 35 1.192 -6.896 6.347 1.00 75.01 C ATOM 472 CE1 HIS A 35 1.357 -7.779 8.359 1.00 71.14 C ATOM 473 NE2 HIS A 35 2.046 -7.596 7.213 1.00 13.15 N ATOM 0 H HIS A 35 -3.277 -4.369 6.860 1.00 31.03 H new ATOM 0 HA HIS A 35 -0.776 -4.772 8.368 1.00 52.21 H new ATOM 0 HB2 HIS A 35 -2.058 -6.419 6.598 1.00 2.41 H new ATOM 0 HB3 HIS A 35 -0.997 -5.544 5.513 1.00 2.41 H new ATOM 0 HD2 HIS A 35 1.418 -6.592 5.336 1.00 75.01 H new ATOM 0 HE1 HIS A 35 1.742 -8.278 9.236 1.00 71.14 H new ATOM 0 HE2 HIS A 35 2.998 -7.905 7.016 1.00 13.15 H new ATOM 480 N MET A 36 -1.236 -2.705 5.850 1.00 42.22 N ATOM 481 CA MET A 36 -0.692 -1.596 5.088 1.00 64.24 C ATOM 482 C MET A 36 -0.272 -0.399 5.964 1.00 31.13 C ATOM 483 O MET A 36 0.680 0.291 5.603 1.00 14.12 O ATOM 484 CB MET A 36 -1.730 -1.215 4.028 1.00 51.22 C ATOM 485 CG MET A 36 -1.205 -0.192 3.033 1.00 24.15 C ATOM 486 SD MET A 36 -0.167 -0.796 1.690 1.00 34.02 S ATOM 487 CE MET A 36 0.253 0.808 0.953 1.00 72.30 C ATOM 0 H MET A 36 -2.181 -2.956 5.560 1.00 42.22 H new ATOM 0 HA MET A 36 0.237 -1.907 4.610 1.00 64.24 H new ATOM 0 HB2 MET A 36 -2.041 -2.111 3.491 1.00 51.22 H new ATOM 0 HB3 MET A 36 -2.616 -0.815 4.521 1.00 51.22 H new ATOM 0 HG2 MET A 36 -2.061 0.319 2.593 1.00 24.15 H new ATOM 0 HG3 MET A 36 -0.637 0.556 3.587 1.00 24.15 H new ATOM 0 HE1 MET A 36 0.701 0.651 -0.028 1.00 72.30 H new ATOM 0 HE2 MET A 36 -0.651 1.408 0.847 1.00 72.30 H new ATOM 0 HE3 MET A 36 0.961 1.330 1.596 1.00 72.30 H new ATOM 495 N ARG A 37 -0.953 -0.120 7.087 1.00 73.00 N ATOM 496 CA ARG A 37 -0.798 1.161 7.794 1.00 33.24 C ATOM 497 C ARG A 37 0.609 1.481 8.316 1.00 40.21 C ATOM 498 O ARG A 37 0.881 2.651 8.561 1.00 4.25 O ATOM 499 CB ARG A 37 -1.827 1.304 8.934 1.00 41.52 C ATOM 500 CG ARG A 37 -1.664 0.344 10.137 1.00 64.11 C ATOM 501 CD ARG A 37 -2.680 -0.800 10.147 1.00 52.42 C ATOM 502 NE ARG A 37 -3.191 -1.095 11.498 1.00 32.41 N ATOM 503 CZ ARG A 37 -2.601 -1.809 12.462 1.00 1.32 C ATOM 504 NH1 ARG A 37 -1.394 -2.316 12.281 1.00 0.41 N ATOM 505 NH2 ARG A 37 -3.218 -2.018 13.618 1.00 2.43 N ATOM 0 H ARG A 37 -1.614 -0.762 7.524 1.00 73.00 H new ATOM 0 HA ARG A 37 -0.986 1.901 7.016 1.00 33.24 H new ATOM 0 HB2 ARG A 37 -1.783 2.328 9.306 1.00 41.52 H new ATOM 0 HB3 ARG A 37 -2.823 1.159 8.515 1.00 41.52 H new ATOM 0 HG2 ARG A 37 -0.658 -0.075 10.124 1.00 64.11 H new ATOM 0 HG3 ARG A 37 -1.761 0.913 11.062 1.00 64.11 H new ATOM 0 HD2 ARG A 37 -3.515 -0.544 9.495 1.00 52.42 H new ATOM 0 HD3 ARG A 37 -2.216 -1.696 9.735 1.00 52.42 H new ATOM 0 HE ARG A 37 -4.107 -0.707 11.725 1.00 32.41 H new ATOM 0 HH11 ARG A 37 -0.904 -2.164 11.399 1.00 0.41 H new ATOM 0 HH12 ARG A 37 -0.953 -2.859 13.023 1.00 0.41 H new ATOM 0 HH21 ARG A 37 -4.149 -1.633 13.776 1.00 2.43 H new ATOM 0 HH22 ARG A 37 -2.761 -2.564 14.349 1.00 2.43 H new ATOM 516 N GLU A 38 1.509 0.504 8.472 1.00 41.24 N ATOM 517 CA GLU A 38 2.802 0.670 9.158 1.00 61.03 C ATOM 518 C GLU A 38 3.795 1.623 8.457 1.00 64.01 C ATOM 519 O GLU A 38 4.937 1.771 8.897 1.00 62.44 O ATOM 520 CB GLU A 38 3.465 -0.709 9.358 1.00 2.41 C ATOM 521 CG GLU A 38 3.889 -0.936 10.822 1.00 41.51 C ATOM 522 CD GLU A 38 5.114 -1.842 10.981 1.00 35.03 C ATOM 523 OE1 GLU A 38 6.252 -1.383 10.714 1.00 2.41 O ATOM 524 OE2 GLU A 38 5.018 -2.976 11.498 1.00 21.32 O ATOM 0 H GLU A 38 1.360 -0.442 8.120 1.00 41.24 H new ATOM 0 HA GLU A 38 2.567 1.141 10.113 1.00 61.03 H new ATOM 0 HB2 GLU A 38 2.771 -1.493 9.055 1.00 2.41 H new ATOM 0 HB3 GLU A 38 4.338 -0.789 8.711 1.00 2.41 H new ATOM 0 HG2 GLU A 38 4.101 0.029 11.282 1.00 41.51 H new ATOM 0 HG3 GLU A 38 3.053 -1.373 11.368 1.00 41.51 H new ATOM 529 N ALA A 39 3.405 2.218 7.331 1.00 24.43 N ATOM 530 CA ALA A 39 4.183 3.204 6.604 1.00 43.33 C ATOM 531 C ALA A 39 3.810 4.647 6.966 1.00 53.20 C ATOM 532 O ALA A 39 4.519 5.558 6.535 1.00 13.14 O ATOM 533 CB ALA A 39 3.959 2.948 5.117 1.00 3.23 C ATOM 0 H ALA A 39 2.508 2.016 6.890 1.00 24.43 H new ATOM 0 HA ALA A 39 5.234 3.098 6.874 1.00 43.33 H new ATOM 0 HB1 ALA A 39 4.529 3.671 4.533 1.00 3.23 H new ATOM 0 HB2 ALA A 39 4.289 1.940 4.868 1.00 3.23 H new ATOM 0 HB3 ALA A 39 2.899 3.050 4.886 1.00 3.23 H new ATOM 539 N GLY A 40 2.727 4.883 7.710 1.00 1.33 N ATOM 540 CA GLY A 40 2.295 6.240 8.037 1.00 4.15 C ATOM 541 C GLY A 40 0.812 6.285 8.368 1.00 41.22 C ATOM 542 O GLY A 40 0.444 5.919 9.481 1.00 24.24 O ATOM 0 H GLY A 40 2.134 4.149 8.097 1.00 1.33 H new ATOM 0 HA2 GLY A 40 2.870 6.612 8.885 1.00 4.15 H new ATOM 0 HA3 GLY A 40 2.502 6.902 7.196 1.00 4.15 H new ATOM 546 N ASP A 41 -0.038 6.730 7.435 1.00 1.53 N ATOM 547 CA ASP A 41 -1.489 6.800 7.613 1.00 22.25 C ATOM 548 C ASP A 41 -2.188 6.524 6.284 1.00 21.45 C ATOM 549 O ASP A 41 -1.744 6.972 5.221 1.00 13.25 O ATOM 550 CB ASP A 41 -1.947 8.190 8.094 1.00 41.41 C ATOM 551 CG ASP A 41 -2.112 8.314 9.605 1.00 34.14 C ATOM 552 OD1 ASP A 41 -3.172 7.895 10.143 1.00 72.32 O ATOM 553 OD2 ASP A 41 -1.248 8.972 10.224 1.00 21.32 O ATOM 0 H ASP A 41 0.271 7.057 6.520 1.00 1.53 H new ATOM 0 HA ASP A 41 -1.750 6.055 8.365 1.00 22.25 H new ATOM 0 HB2 ASP A 41 -1.224 8.933 7.758 1.00 41.41 H new ATOM 0 HB3 ASP A 41 -2.897 8.431 7.617 1.00 41.41 H new ATOM 557 N VAL A 42 -3.334 5.850 6.358 1.00 34.02 N ATOM 558 CA VAL A 42 -4.211 5.527 5.256 1.00 2.51 C ATOM 559 C VAL A 42 -5.664 5.853 5.529 1.00 23.02 C ATOM 560 O VAL A 42 -6.192 5.616 6.615 1.00 51.20 O ATOM 561 CB VAL A 42 -3.918 4.100 4.785 1.00 40.22 C ATOM 562 CG1 VAL A 42 -3.712 3.013 5.815 1.00 11.42 C ATOM 563 CG2 VAL A 42 -4.905 3.576 3.741 1.00 43.23 C ATOM 0 H VAL A 42 -3.688 5.498 7.247 1.00 34.02 H new ATOM 0 HA VAL A 42 -3.997 6.182 4.412 1.00 2.51 H new ATOM 0 HB VAL A 42 -2.933 4.282 4.354 1.00 40.22 H new ATOM 0 HG11 VAL A 42 -3.515 2.067 5.311 1.00 11.42 H new ATOM 0 HG12 VAL A 42 -2.864 3.269 6.450 1.00 11.42 H new ATOM 0 HG13 VAL A 42 -4.608 2.918 6.428 1.00 11.42 H new ATOM 0 HG21 VAL A 42 -4.630 2.560 3.458 1.00 43.23 H new ATOM 0 HG22 VAL A 42 -5.912 3.577 4.159 1.00 43.23 H new ATOM 0 HG23 VAL A 42 -4.878 4.218 2.860 1.00 43.23 H new ATOM 573 N CYS A 43 -6.327 6.384 4.501 1.00 54.43 N ATOM 574 CA CYS A 43 -7.659 6.948 4.578 1.00 13.42 C ATOM 575 C CYS A 43 -8.586 6.337 3.521 1.00 24.22 C ATOM 576 O CYS A 43 -9.617 6.930 3.198 1.00 71.22 O ATOM 577 CB CYS A 43 -7.544 8.476 4.493 1.00 62.24 C ATOM 578 SG CYS A 43 -8.805 9.205 5.574 1.00 24.32 S ATOM 0 H CYS A 43 -5.930 6.431 3.563 1.00 54.43 H new ATOM 0 HA CYS A 43 -8.125 6.700 5.532 1.00 13.42 H new ATOM 0 HB2 CYS A 43 -6.549 8.799 4.799 1.00 62.24 H new ATOM 0 HB3 CYS A 43 -7.686 8.811 3.465 1.00 62.24 H new ATOM 0 HG CYS A 43 -8.726 10.501 5.520 1.00 24.32 H new ATOM 583 N TYR A 44 -8.228 5.172 2.970 1.00 4.11 N ATOM 584 CA TYR A 44 -9.037 4.365 2.069 1.00 34.43 C ATOM 585 C TYR A 44 -8.338 3.018 1.871 1.00 12.32 C ATOM 586 O TYR A 44 -7.110 2.988 1.782 1.00 35.44 O ATOM 587 CB TYR A 44 -9.084 5.074 0.723 1.00 64.33 C ATOM 588 CG TYR A 44 -9.841 4.335 -0.345 1.00 61.34 C ATOM 589 CD1 TYR A 44 -11.225 4.522 -0.476 1.00 21.42 C ATOM 590 CD2 TYR A 44 -9.161 3.443 -1.190 1.00 11.31 C ATOM 591 CE1 TYR A 44 -11.933 3.816 -1.460 1.00 24.33 C ATOM 592 CE2 TYR A 44 -9.854 2.728 -2.169 1.00 31.12 C ATOM 593 CZ TYR A 44 -11.249 2.917 -2.314 1.00 22.43 C ATOM 594 OH TYR A 44 -11.931 2.272 -3.296 1.00 32.14 O ATOM 0 H TYR A 44 -7.318 4.751 3.154 1.00 4.11 H new ATOM 0 HA TYR A 44 -10.040 4.222 2.472 1.00 34.43 H new ATOM 0 HB2 TYR A 44 -9.538 6.055 0.859 1.00 64.33 H new ATOM 0 HB3 TYR A 44 -8.063 5.240 0.378 1.00 64.33 H new ATOM 0 HD1 TYR A 44 -11.744 5.207 0.178 1.00 21.42 H new ATOM 0 HD2 TYR A 44 -8.095 3.309 -1.082 1.00 11.31 H new ATOM 0 HE1 TYR A 44 -12.998 3.958 -1.566 1.00 24.33 H new ATOM 0 HE2 TYR A 44 -9.329 2.036 -2.811 1.00 31.12 H new ATOM 0 HH TYR A 44 -11.317 1.692 -3.794 1.00 32.14 H new ATOM 603 N ALA A 45 -9.088 1.924 1.740 1.00 74.02 N ATOM 604 CA ALA A 45 -8.586 0.626 1.302 1.00 54.41 C ATOM 605 C ALA A 45 -9.753 -0.144 0.685 1.00 22.01 C ATOM 606 O ALA A 45 -10.848 -0.111 1.258 1.00 60.42 O ATOM 607 CB ALA A 45 -8.018 -0.137 2.505 1.00 2.25 C ATOM 0 H ALA A 45 -10.088 1.918 1.941 1.00 74.02 H new ATOM 0 HA ALA A 45 -7.790 0.747 0.567 1.00 54.41 H new ATOM 0 HB1 ALA A 45 -7.643 -1.107 2.177 1.00 2.25 H new ATOM 0 HB2 ALA A 45 -7.203 0.436 2.948 1.00 2.25 H new ATOM 0 HB3 ALA A 45 -8.803 -0.284 3.247 1.00 2.25 H new ATOM 613 N ASP A 46 -9.526 -0.855 -0.425 1.00 24.13 N ATOM 614 CA ASP A 46 -10.560 -1.572 -1.175 1.00 31.21 C ATOM 615 C ASP A 46 -9.944 -2.733 -1.971 1.00 34.34 C ATOM 616 O ASP A 46 -8.969 -2.530 -2.694 1.00 33.02 O ATOM 617 CB ASP A 46 -11.239 -0.594 -2.129 1.00 71.13 C ATOM 618 CG ASP A 46 -12.496 -1.217 -2.729 1.00 2.21 C ATOM 619 OD1 ASP A 46 -12.374 -2.171 -3.526 1.00 55.44 O ATOM 620 OD2 ASP A 46 -13.605 -0.764 -2.378 1.00 40.50 O ATOM 0 H ASP A 46 -8.597 -0.949 -0.835 1.00 24.13 H new ATOM 0 HA ASP A 46 -11.290 -1.985 -0.479 1.00 31.21 H new ATOM 0 HB2 ASP A 46 -11.498 0.321 -1.597 1.00 71.13 H new ATOM 0 HB3 ASP A 46 -10.549 -0.315 -2.925 1.00 71.13 H new ATOM 624 N VAL A 47 -10.484 -3.949 -1.859 1.00 14.53 N ATOM 625 CA VAL A 47 -9.971 -5.178 -2.470 1.00 11.32 C ATOM 626 C VAL A 47 -11.187 -5.985 -2.966 1.00 54.43 C ATOM 627 O VAL A 47 -12.324 -5.675 -2.608 1.00 14.32 O ATOM 628 CB VAL A 47 -9.074 -5.955 -1.463 1.00 44.53 C ATOM 629 CG1 VAL A 47 -8.341 -7.131 -2.128 1.00 22.45 C ATOM 630 CG2 VAL A 47 -7.972 -5.088 -0.823 1.00 13.31 C ATOM 0 H VAL A 47 -11.331 -4.111 -1.314 1.00 14.53 H new ATOM 0 HA VAL A 47 -9.325 -4.967 -3.322 1.00 11.32 H new ATOM 0 HB VAL A 47 -9.778 -6.294 -0.703 1.00 44.53 H new ATOM 0 HG11 VAL A 47 -7.728 -7.643 -1.387 1.00 22.45 H new ATOM 0 HG12 VAL A 47 -9.071 -7.828 -2.540 1.00 22.45 H new ATOM 0 HG13 VAL A 47 -7.704 -6.756 -2.930 1.00 22.45 H new ATOM 0 HG21 VAL A 47 -7.386 -5.695 -0.133 1.00 13.31 H new ATOM 0 HG22 VAL A 47 -7.320 -4.694 -1.603 1.00 13.31 H new ATOM 0 HG23 VAL A 47 -8.429 -4.261 -0.280 1.00 13.31 H new ATOM 640 N TYR A 48 -10.958 -6.993 -3.806 1.00 3.34 N ATOM 641 CA TYR A 48 -11.919 -7.779 -4.575 1.00 70.10 C ATOM 642 C TYR A 48 -11.519 -9.262 -4.450 1.00 45.32 C ATOM 643 O TYR A 48 -10.890 -9.631 -3.453 1.00 54.21 O ATOM 644 CB TYR A 48 -12.060 -7.205 -6.004 1.00 70.01 C ATOM 645 CG TYR A 48 -10.851 -6.492 -6.601 1.00 12.54 C ATOM 646 CD1 TYR A 48 -10.641 -5.122 -6.343 1.00 11.31 C ATOM 647 CD2 TYR A 48 -9.957 -7.179 -7.442 1.00 10.14 C ATOM 648 CE1 TYR A 48 -9.542 -4.449 -6.906 1.00 72.12 C ATOM 649 CE2 TYR A 48 -8.855 -6.510 -8.007 1.00 33.32 C ATOM 650 CZ TYR A 48 -8.636 -5.142 -7.734 1.00 62.32 C ATOM 651 OH TYR A 48 -7.604 -4.484 -8.325 1.00 61.14 O ATOM 0 H TYR A 48 -10.004 -7.309 -3.981 1.00 3.34 H new ATOM 0 HA TYR A 48 -12.935 -7.714 -4.186 1.00 70.10 H new ATOM 0 HB2 TYR A 48 -12.329 -8.025 -6.670 1.00 70.01 H new ATOM 0 HB3 TYR A 48 -12.896 -6.506 -6.004 1.00 70.01 H new ATOM 0 HD1 TYR A 48 -11.330 -4.585 -5.708 1.00 11.31 H new ATOM 0 HD2 TYR A 48 -10.117 -8.226 -7.655 1.00 10.14 H new ATOM 0 HE1 TYR A 48 -9.392 -3.399 -6.703 1.00 72.12 H new ATOM 0 HE2 TYR A 48 -8.174 -7.045 -8.652 1.00 33.32 H new ATOM 0 HH TYR A 48 -7.330 -3.731 -7.760 1.00 61.14 H new ATOM 660 N ARG A 49 -12.003 -10.163 -5.315 1.00 2.14 N ATOM 661 CA ARG A 49 -11.506 -11.543 -5.384 1.00 53.13 C ATOM 662 C ARG A 49 -10.628 -11.709 -6.624 1.00 71.34 C ATOM 663 O ARG A 49 -10.947 -12.468 -7.545 1.00 45.51 O ATOM 664 CB ARG A 49 -12.661 -12.550 -5.382 1.00 1.33 C ATOM 665 CG ARG A 49 -13.486 -12.570 -4.090 1.00 63.43 C ATOM 666 CD ARG A 49 -14.521 -13.684 -4.269 1.00 23.45 C ATOM 667 NE ARG A 49 -15.338 -13.948 -3.077 1.00 52.54 N ATOM 668 CZ ARG A 49 -14.984 -14.760 -2.077 1.00 72.11 C ATOM 669 NH1 ARG A 49 -13.711 -15.066 -1.859 1.00 53.42 N ATOM 670 NH2 ARG A 49 -15.898 -15.235 -1.249 1.00 64.44 N ATOM 0 H ARG A 49 -12.746 -9.957 -5.983 1.00 2.14 H new ATOM 0 HA ARG A 49 -10.905 -11.745 -4.498 1.00 53.13 H new ATOM 0 HB2 ARG A 49 -13.324 -12.325 -6.218 1.00 1.33 H new ATOM 0 HB3 ARG A 49 -12.257 -13.547 -5.555 1.00 1.33 H new ATOM 0 HG2 ARG A 49 -12.852 -12.762 -3.225 1.00 63.43 H new ATOM 0 HG3 ARG A 49 -13.972 -11.609 -3.922 1.00 63.43 H new ATOM 0 HD2 ARG A 49 -15.181 -13.422 -5.096 1.00 23.45 H new ATOM 0 HD3 ARG A 49 -14.005 -14.601 -4.552 1.00 23.45 H new ATOM 0 HE ARG A 49 -16.240 -13.478 -3.008 1.00 52.54 H new ATOM 0 HH11 ARG A 49 -12.983 -14.679 -2.460 1.00 53.42 H new ATOM 0 HH12 ARG A 49 -13.460 -15.688 -1.090 1.00 53.42 H new ATOM 0 HH21 ARG A 49 -16.878 -14.982 -1.372 1.00 64.44 H new ATOM 0 HH22 ARG A 49 -15.623 -15.855 -0.487 1.00 64.44 H new ATOM 681 N ASP A 50 -9.514 -10.994 -6.677 1.00 64.04 N ATOM 682 CA ASP A 50 -8.461 -11.196 -7.674 1.00 4.25 C ATOM 683 C ASP A 50 -7.106 -10.932 -7.013 1.00 40.20 C ATOM 684 O ASP A 50 -7.034 -10.692 -5.804 1.00 33.23 O ATOM 685 CB ASP A 50 -8.709 -10.302 -8.896 1.00 33.02 C ATOM 686 CG ASP A 50 -7.992 -10.830 -10.133 1.00 33.32 C ATOM 687 OD1 ASP A 50 -6.835 -10.428 -10.372 1.00 53.20 O ATOM 688 OD2 ASP A 50 -8.604 -11.618 -10.888 1.00 62.21 O ATOM 0 H ASP A 50 -9.308 -10.243 -6.019 1.00 64.04 H new ATOM 0 HA ASP A 50 -8.466 -12.223 -8.038 1.00 4.25 H new ATOM 0 HB2 ASP A 50 -9.779 -10.243 -9.093 1.00 33.02 H new ATOM 0 HB3 ASP A 50 -8.368 -9.289 -8.682 1.00 33.02 H new ATOM 692 N GLY A 51 -6.018 -10.989 -7.768 1.00 52.33 N ATOM 693 CA GLY A 51 -4.661 -10.846 -7.278 1.00 13.22 C ATOM 694 C GLY A 51 -4.254 -9.400 -7.037 1.00 2.54 C ATOM 695 O GLY A 51 -3.061 -9.144 -6.917 1.00 34.41 O ATOM 0 H GLY A 51 -6.062 -11.142 -8.776 1.00 52.33 H new ATOM 0 HA2 GLY A 51 -4.558 -11.404 -6.348 1.00 13.22 H new ATOM 0 HA3 GLY A 51 -3.974 -11.294 -7.996 1.00 13.22 H new ATOM 699 N THR A 52 -5.179 -8.439 -7.009 1.00 64.33 N ATOM 700 CA THR A 52 -4.871 -7.011 -6.899 1.00 2.13 C ATOM 701 C THR A 52 -5.837 -6.337 -5.910 1.00 73.03 C ATOM 702 O THR A 52 -6.839 -6.938 -5.525 1.00 73.41 O ATOM 703 CB THR A 52 -4.832 -6.370 -8.308 1.00 1.11 C ATOM 704 OG1 THR A 52 -5.624 -7.102 -9.237 1.00 43.13 O ATOM 705 CG2 THR A 52 -3.416 -6.380 -8.883 1.00 15.34 C ATOM 0 H THR A 52 -6.179 -8.633 -7.063 1.00 64.33 H new ATOM 0 HA THR A 52 -3.876 -6.861 -6.480 1.00 2.13 H new ATOM 0 HB THR A 52 -5.207 -5.355 -8.179 1.00 1.11 H new ATOM 0 HG1 THR A 52 -5.580 -6.671 -10.116 1.00 43.13 H new ATOM 0 HG21 THR A 52 -3.422 -5.923 -9.873 1.00 15.34 H new ATOM 0 HG22 THR A 52 -2.753 -5.816 -8.227 1.00 15.34 H new ATOM 0 HG23 THR A 52 -3.062 -7.408 -8.960 1.00 15.34 H new ATOM 713 N GLY A 53 -5.513 -5.137 -5.429 1.00 3.54 N ATOM 714 CA GLY A 53 -6.206 -4.417 -4.363 1.00 15.13 C ATOM 715 C GLY A 53 -5.749 -2.961 -4.410 1.00 44.13 C ATOM 716 O GLY A 53 -4.792 -2.670 -5.119 1.00 51.53 O ATOM 0 H GLY A 53 -4.717 -4.614 -5.793 1.00 3.54 H new ATOM 0 HA2 GLY A 53 -7.286 -4.483 -4.497 1.00 15.13 H new ATOM 0 HA3 GLY A 53 -5.977 -4.858 -3.393 1.00 15.13 H new ATOM 720 N VAL A 54 -6.401 -2.038 -3.709 1.00 11.55 N ATOM 721 CA VAL A 54 -6.272 -0.602 -3.963 1.00 34.23 C ATOM 722 C VAL A 54 -6.324 0.176 -2.653 1.00 14.22 C ATOM 723 O VAL A 54 -7.049 -0.209 -1.732 1.00 4.44 O ATOM 724 CB VAL A 54 -7.350 -0.154 -4.936 1.00 35.44 C ATOM 725 CG1 VAL A 54 -7.305 1.340 -5.299 1.00 73.10 C ATOM 726 CG2 VAL A 54 -7.529 -1.039 -6.187 1.00 13.11 C ATOM 0 H VAL A 54 -7.037 -2.264 -2.945 1.00 11.55 H new ATOM 0 HA VAL A 54 -5.304 -0.397 -4.420 1.00 34.23 H new ATOM 0 HB VAL A 54 -8.254 -0.303 -4.346 1.00 35.44 H new ATOM 0 HG11 VAL A 54 -8.110 1.569 -5.997 1.00 73.10 H new ATOM 0 HG12 VAL A 54 -7.427 1.938 -4.396 1.00 73.10 H new ATOM 0 HG13 VAL A 54 -6.346 1.573 -5.761 1.00 73.10 H new ATOM 0 HG21 VAL A 54 -8.322 -0.629 -6.812 1.00 13.11 H new ATOM 0 HG22 VAL A 54 -6.597 -1.063 -6.752 1.00 13.11 H new ATOM 0 HG23 VAL A 54 -7.794 -2.051 -5.882 1.00 13.11 H new ATOM 736 N VAL A 55 -5.550 1.262 -2.560 1.00 73.52 N ATOM 737 CA VAL A 55 -5.397 2.011 -1.318 1.00 22.13 C ATOM 738 C VAL A 55 -5.246 3.521 -1.602 1.00 23.11 C ATOM 739 O VAL A 55 -4.781 3.924 -2.667 1.00 52.04 O ATOM 740 CB VAL A 55 -4.169 1.420 -0.570 1.00 72.14 C ATOM 741 CG1 VAL A 55 -3.980 2.026 0.818 1.00 71.14 C ATOM 742 CG2 VAL A 55 -4.212 -0.103 -0.348 1.00 40.40 C ATOM 0 H VAL A 55 -5.016 1.642 -3.342 1.00 73.52 H new ATOM 0 HA VAL A 55 -6.283 1.916 -0.690 1.00 22.13 H new ATOM 0 HB VAL A 55 -3.351 1.670 -1.245 1.00 72.14 H new ATOM 0 HG11 VAL A 55 -3.109 1.577 1.295 1.00 71.14 H new ATOM 0 HG12 VAL A 55 -3.831 3.102 0.728 1.00 71.14 H new ATOM 0 HG13 VAL A 55 -4.865 1.832 1.423 1.00 71.14 H new ATOM 0 HG21 VAL A 55 -3.313 -0.419 0.181 1.00 40.40 H new ATOM 0 HG22 VAL A 55 -5.090 -0.360 0.244 1.00 40.40 H new ATOM 0 HG23 VAL A 55 -4.263 -0.610 -1.312 1.00 40.40 H new ATOM 752 N GLU A 56 -5.612 4.381 -0.645 1.00 72.53 N ATOM 753 CA GLU A 56 -5.432 5.831 -0.733 1.00 75.10 C ATOM 754 C GLU A 56 -4.919 6.301 0.637 1.00 54.00 C ATOM 755 O GLU A 56 -5.649 6.319 1.636 1.00 32.42 O ATOM 756 CB GLU A 56 -6.732 6.505 -1.224 1.00 52.41 C ATOM 757 CG GLU A 56 -6.585 7.519 -2.363 1.00 14.23 C ATOM 758 CD GLU A 56 -7.953 7.922 -2.933 1.00 20.22 C ATOM 759 OE1 GLU A 56 -8.836 7.046 -3.116 1.00 32.52 O ATOM 760 OE2 GLU A 56 -8.144 9.129 -3.191 1.00 32.13 O ATOM 0 H GLU A 56 -6.049 4.082 0.227 1.00 72.53 H new ATOM 0 HA GLU A 56 -4.691 6.123 -1.477 1.00 75.10 H new ATOM 0 HB2 GLU A 56 -7.420 5.724 -1.548 1.00 52.41 H new ATOM 0 HB3 GLU A 56 -7.197 7.008 -0.376 1.00 52.41 H new ATOM 0 HG2 GLU A 56 -6.065 8.405 -1.999 1.00 14.23 H new ATOM 0 HG3 GLU A 56 -5.970 7.092 -3.155 1.00 14.23 H new ATOM 765 N PHE A 57 -3.609 6.538 0.701 1.00 4.03 N ATOM 766 CA PHE A 57 -2.886 7.119 1.826 1.00 3.35 C ATOM 767 C PHE A 57 -3.192 8.621 1.949 1.00 64.34 C ATOM 768 O PHE A 57 -4.004 9.173 1.205 1.00 53.21 O ATOM 769 CB PHE A 57 -1.398 6.798 1.692 1.00 62.43 C ATOM 770 CG PHE A 57 -0.862 5.515 2.285 1.00 55.00 C ATOM 771 CD1 PHE A 57 -1.580 4.309 2.365 1.00 22.05 C ATOM 772 CD2 PHE A 57 0.428 5.580 2.827 1.00 71.14 C ATOM 773 CE1 PHE A 57 -0.994 3.210 3.011 1.00 13.54 C ATOM 774 CE2 PHE A 57 1.030 4.470 3.429 1.00 40.22 C ATOM 775 CZ PHE A 57 0.307 3.274 3.537 1.00 52.24 C ATOM 0 H PHE A 57 -2.990 6.315 -0.078 1.00 4.03 H new ATOM 0 HA PHE A 57 -3.222 6.676 2.764 1.00 3.35 H new ATOM 0 HB2 PHE A 57 -1.158 6.793 0.629 1.00 62.43 H new ATOM 0 HB3 PHE A 57 -0.843 7.623 2.140 1.00 62.43 H new ATOM 0 HD1 PHE A 57 -2.568 4.230 1.936 1.00 22.05 H new ATOM 0 HD2 PHE A 57 0.972 6.512 2.779 1.00 71.14 H new ATOM 0 HE1 PHE A 57 -1.557 2.293 3.106 1.00 13.54 H new ATOM 0 HE2 PHE A 57 2.040 4.534 3.806 1.00 40.22 H new ATOM 0 HZ PHE A 57 0.745 2.412 4.019 1.00 52.24 H new ATOM 784 N VAL A 58 -2.602 9.277 2.951 1.00 41.24 N ATOM 785 CA VAL A 58 -2.842 10.690 3.222 1.00 64.54 C ATOM 786 C VAL A 58 -2.070 11.577 2.237 1.00 41.11 C ATOM 787 O VAL A 58 -2.699 12.336 1.496 1.00 3.03 O ATOM 788 CB VAL A 58 -2.546 11.006 4.699 1.00 34.24 C ATOM 789 CG1 VAL A 58 -2.609 12.513 4.960 1.00 51.23 C ATOM 790 CG2 VAL A 58 -3.568 10.305 5.611 1.00 61.12 C ATOM 0 H VAL A 58 -1.944 8.840 3.596 1.00 41.24 H new ATOM 0 HA VAL A 58 -3.896 10.917 3.061 1.00 64.54 H new ATOM 0 HB VAL A 58 -1.542 10.644 4.919 1.00 34.24 H new ATOM 0 HG11 VAL A 58 -2.396 12.709 6.011 1.00 51.23 H new ATOM 0 HG12 VAL A 58 -1.871 13.021 4.339 1.00 51.23 H new ATOM 0 HG13 VAL A 58 -3.605 12.883 4.716 1.00 51.23 H new ATOM 0 HG21 VAL A 58 -3.346 10.538 6.652 1.00 61.12 H new ATOM 0 HG22 VAL A 58 -4.572 10.653 5.367 1.00 61.12 H new ATOM 0 HG23 VAL A 58 -3.511 9.227 5.460 1.00 61.12 H new ATOM 800 N ARG A 59 -0.730 11.543 2.236 1.00 11.24 N ATOM 801 CA ARG A 59 0.075 12.435 1.381 1.00 3.04 C ATOM 802 C ARG A 59 1.282 11.721 0.786 1.00 11.22 C ATOM 803 O ARG A 59 1.705 10.680 1.298 1.00 63.52 O ATOM 804 CB ARG A 59 0.486 13.698 2.177 1.00 53.14 C ATOM 805 CG ARG A 59 0.626 14.949 1.290 1.00 4.42 C ATOM 806 CD ARG A 59 1.282 16.135 2.015 1.00 23.44 C ATOM 807 NE ARG A 59 0.358 16.837 2.923 1.00 15.43 N ATOM 808 CZ ARG A 59 0.703 17.819 3.766 1.00 13.04 C ATOM 809 NH1 ARG A 59 1.967 18.211 3.884 1.00 12.04 N ATOM 810 NH2 ARG A 59 -0.238 18.422 4.484 1.00 61.23 N ATOM 0 H ARG A 59 -0.179 10.910 2.815 1.00 11.24 H new ATOM 0 HA ARG A 59 -0.540 12.745 0.536 1.00 3.04 H new ATOM 0 HB2 ARG A 59 -0.256 13.890 2.952 1.00 53.14 H new ATOM 0 HB3 ARG A 59 1.433 13.510 2.683 1.00 53.14 H new ATOM 0 HG2 ARG A 59 1.217 14.698 0.409 1.00 4.42 H new ATOM 0 HG3 ARG A 59 -0.361 15.248 0.937 1.00 4.42 H new ATOM 0 HD2 ARG A 59 2.140 15.776 2.584 1.00 23.44 H new ATOM 0 HD3 ARG A 59 1.662 16.840 1.276 1.00 23.44 H new ATOM 0 HE ARG A 59 -0.621 16.553 2.908 1.00 15.43 H new ATOM 0 HH11 ARG A 59 2.694 17.762 3.327 1.00 12.04 H new ATOM 0 HH12 ARG A 59 2.210 18.961 4.531 1.00 12.04 H new ATOM 0 HH21 ARG A 59 -1.213 18.136 4.390 1.00 61.23 H new ATOM 0 HH22 ARG A 59 0.014 19.171 5.129 1.00 61.23 H new ATOM 821 N LYS A 60 1.813 12.238 -0.333 1.00 71.51 N ATOM 822 CA LYS A 60 2.773 11.533 -1.196 1.00 31.42 C ATOM 823 C LYS A 60 3.977 11.022 -0.417 1.00 61.42 C ATOM 824 O LYS A 60 4.570 10.035 -0.845 1.00 42.22 O ATOM 825 CB LYS A 60 3.247 12.432 -2.365 1.00 0.21 C ATOM 826 CG LYS A 60 4.137 11.624 -3.328 1.00 20.12 C ATOM 827 CD LYS A 60 4.387 12.245 -4.709 1.00 24.53 C ATOM 828 CE LYS A 60 4.253 11.136 -5.764 1.00 35.54 C ATOM 829 NZ LYS A 60 4.760 11.538 -7.088 1.00 34.21 N ATOM 0 H LYS A 60 1.583 13.173 -0.669 1.00 71.51 H new ATOM 0 HA LYS A 60 2.245 10.672 -1.605 1.00 31.42 H new ATOM 0 HB2 LYS A 60 2.385 12.829 -2.901 1.00 0.21 H new ATOM 0 HB3 LYS A 60 3.801 13.286 -1.976 1.00 0.21 H new ATOM 0 HG2 LYS A 60 5.101 11.461 -2.847 1.00 20.12 H new ATOM 0 HG3 LYS A 60 3.683 10.643 -3.471 1.00 20.12 H new ATOM 0 HD2 LYS A 60 3.670 13.043 -4.903 1.00 24.53 H new ATOM 0 HD3 LYS A 60 5.380 12.692 -4.751 1.00 24.53 H new ATOM 0 HE2 LYS A 60 4.795 10.253 -5.426 1.00 35.54 H new ATOM 0 HE3 LYS A 60 3.205 10.852 -5.853 1.00 35.54 H new ATOM 0 HZ1 LYS A 60 4.644 10.751 -7.758 1.00 34.21 H new ATOM 0 HZ2 LYS A 60 4.227 12.364 -7.428 1.00 34.21 H new ATOM 0 HZ3 LYS A 60 5.768 11.783 -7.014 1.00 34.21 H new ATOM 839 N GLU A 61 4.322 11.674 0.687 1.00 31.52 N ATOM 840 CA GLU A 61 5.435 11.321 1.558 1.00 71.41 C ATOM 841 C GLU A 61 5.292 9.849 1.951 1.00 1.12 C ATOM 842 O GLU A 61 6.118 9.012 1.570 1.00 20.21 O ATOM 843 CB GLU A 61 5.494 12.275 2.775 1.00 41.40 C ATOM 844 CG GLU A 61 5.230 13.729 2.350 1.00 20.45 C ATOM 845 CD GLU A 61 5.779 14.794 3.293 1.00 20.42 C ATOM 846 OE1 GLU A 61 7.019 14.954 3.316 1.00 13.21 O ATOM 847 OE2 GLU A 61 4.966 15.603 3.805 1.00 12.34 O ATOM 0 H GLU A 61 3.813 12.496 1.012 1.00 31.52 H new ATOM 0 HA GLU A 61 6.387 11.441 1.041 1.00 71.41 H new ATOM 0 HB2 GLU A 61 4.756 11.970 3.517 1.00 41.40 H new ATOM 0 HB3 GLU A 61 6.472 12.203 3.250 1.00 41.40 H new ATOM 0 HG2 GLU A 61 5.662 13.885 1.361 1.00 20.45 H new ATOM 0 HG3 GLU A 61 4.154 13.872 2.254 1.00 20.45 H new ATOM 852 N ASP A 62 4.196 9.526 2.638 1.00 2.23 N ATOM 853 CA ASP A 62 3.925 8.211 3.217 1.00 72.34 C ATOM 854 C ASP A 62 3.613 7.198 2.126 1.00 40.41 C ATOM 855 O ASP A 62 4.050 6.050 2.196 1.00 13.44 O ATOM 856 CB ASP A 62 2.742 8.304 4.188 1.00 20.45 C ATOM 857 CG ASP A 62 3.103 9.006 5.507 1.00 71.54 C ATOM 858 OD1 ASP A 62 4.311 9.184 5.796 1.00 73.14 O ATOM 859 OD2 ASP A 62 2.149 9.413 6.211 1.00 75.54 O ATOM 0 H ASP A 62 3.447 10.196 2.812 1.00 2.23 H new ATOM 0 HA ASP A 62 4.813 7.881 3.756 1.00 72.34 H new ATOM 0 HB2 ASP A 62 1.926 8.843 3.707 1.00 20.45 H new ATOM 0 HB3 ASP A 62 2.377 7.300 4.405 1.00 20.45 H new ATOM 863 N MET A 63 2.899 7.620 1.078 1.00 24.54 N ATOM 864 CA MET A 63 2.680 6.764 -0.082 1.00 64.13 C ATOM 865 C MET A 63 4.017 6.318 -0.667 1.00 13.24 C ATOM 866 O MET A 63 4.246 5.116 -0.772 1.00 13.13 O ATOM 867 CB MET A 63 1.773 7.441 -1.104 1.00 35.15 C ATOM 868 CG MET A 63 1.572 6.613 -2.367 1.00 35.23 C ATOM 869 SD MET A 63 2.697 6.958 -3.740 1.00 52.44 S ATOM 870 CE MET A 63 1.945 8.497 -4.301 1.00 74.42 C ATOM 0 H MET A 63 2.468 8.542 1.013 1.00 24.54 H new ATOM 0 HA MET A 63 2.154 5.863 0.233 1.00 64.13 H new ATOM 0 HB2 MET A 63 0.803 7.636 -0.647 1.00 35.15 H new ATOM 0 HB3 MET A 63 2.198 8.407 -1.374 1.00 35.15 H new ATOM 0 HG2 MET A 63 1.667 5.559 -2.104 1.00 35.23 H new ATOM 0 HG3 MET A 63 0.550 6.764 -2.716 1.00 35.23 H new ATOM 0 HE1 MET A 63 2.488 8.873 -5.168 1.00 74.42 H new ATOM 0 HE2 MET A 63 0.906 8.315 -4.575 1.00 74.42 H new ATOM 0 HE3 MET A 63 1.986 9.235 -3.500 1.00 74.42 H new ATOM 878 N THR A 64 4.905 7.252 -1.003 1.00 51.20 N ATOM 879 CA THR A 64 6.229 6.921 -1.513 1.00 14.04 C ATOM 880 C THR A 64 6.959 5.987 -0.544 1.00 43.03 C ATOM 881 O THR A 64 7.632 5.065 -1.007 1.00 31.55 O ATOM 882 CB THR A 64 7.028 8.207 -1.769 1.00 32.12 C ATOM 883 OG1 THR A 64 6.340 9.036 -2.686 1.00 55.11 O ATOM 884 CG2 THR A 64 8.430 7.920 -2.313 1.00 72.21 C ATOM 0 H THR A 64 4.726 8.253 -0.929 1.00 51.20 H new ATOM 0 HA THR A 64 6.126 6.393 -2.461 1.00 14.04 H new ATOM 0 HB THR A 64 7.132 8.711 -0.808 1.00 32.12 H new ATOM 0 HG1 THR A 64 5.603 9.490 -2.227 1.00 55.11 H new ATOM 0 HG21 THR A 64 8.956 8.860 -2.478 1.00 72.21 H new ATOM 0 HG22 THR A 64 8.983 7.316 -1.593 1.00 72.21 H new ATOM 0 HG23 THR A 64 8.351 7.378 -3.256 1.00 72.21 H new ATOM 892 N TYR A 65 6.852 6.213 0.771 1.00 21.52 N ATOM 893 CA TYR A 65 7.489 5.394 1.793 1.00 62.24 C ATOM 894 C TYR A 65 7.001 3.945 1.706 1.00 15.45 C ATOM 895 O TYR A 65 7.819 3.039 1.623 1.00 64.50 O ATOM 896 CB TYR A 65 7.266 6.020 3.175 1.00 23.11 C ATOM 897 CG TYR A 65 8.015 5.354 4.311 1.00 11.43 C ATOM 898 CD1 TYR A 65 7.417 4.303 5.027 1.00 31.42 C ATOM 899 CD2 TYR A 65 9.279 5.830 4.706 1.00 64.22 C ATOM 900 CE1 TYR A 65 8.056 3.743 6.143 1.00 71.43 C ATOM 901 CE2 TYR A 65 9.928 5.280 5.826 1.00 2.05 C ATOM 902 CZ TYR A 65 9.313 4.233 6.550 1.00 42.33 C ATOM 903 OH TYR A 65 9.900 3.684 7.647 1.00 0.24 O ATOM 0 H TYR A 65 6.309 6.986 1.155 1.00 21.52 H new ATOM 0 HA TYR A 65 8.565 5.365 1.623 1.00 62.24 H new ATOM 0 HB2 TYR A 65 7.559 7.069 3.133 1.00 23.11 H new ATOM 0 HB3 TYR A 65 6.200 5.996 3.400 1.00 23.11 H new ATOM 0 HD1 TYR A 65 6.456 3.923 4.715 1.00 31.42 H new ATOM 0 HD2 TYR A 65 9.753 6.622 4.146 1.00 64.22 H new ATOM 0 HE1 TYR A 65 7.586 2.938 6.689 1.00 71.43 H new ATOM 0 HE2 TYR A 65 10.893 5.656 6.132 1.00 2.05 H new ATOM 0 HH TYR A 65 10.763 4.120 7.809 1.00 0.24 H new ATOM 912 N ALA A 66 5.695 3.690 1.652 1.00 24.13 N ATOM 913 CA ALA A 66 5.181 2.318 1.635 1.00 15.23 C ATOM 914 C ALA A 66 5.620 1.535 0.384 1.00 64.40 C ATOM 915 O ALA A 66 5.732 0.315 0.447 1.00 24.52 O ATOM 916 CB ALA A 66 3.659 2.279 1.818 1.00 62.33 C ATOM 0 H ALA A 66 4.974 4.411 1.619 1.00 24.13 H new ATOM 0 HA ALA A 66 5.629 1.813 2.491 1.00 15.23 H new ATOM 0 HB1 ALA A 66 3.317 1.244 1.800 1.00 62.33 H new ATOM 0 HB2 ALA A 66 3.396 2.731 2.774 1.00 62.33 H new ATOM 0 HB3 ALA A 66 3.181 2.834 1.010 1.00 62.33 H new ATOM 922 N VAL A 67 5.931 2.195 -0.736 1.00 32.35 N ATOM 923 CA VAL A 67 6.425 1.522 -1.943 1.00 44.13 C ATOM 924 C VAL A 67 7.910 1.138 -1.767 1.00 23.54 C ATOM 925 O VAL A 67 8.490 0.516 -2.654 1.00 60.24 O ATOM 926 CB VAL A 67 6.222 2.433 -3.177 1.00 24.35 C ATOM 927 CG1 VAL A 67 6.432 1.726 -4.531 1.00 24.35 C ATOM 928 CG2 VAL A 67 4.808 3.030 -3.299 1.00 31.13 C ATOM 0 H VAL A 67 5.848 3.207 -0.832 1.00 32.35 H new ATOM 0 HA VAL A 67 5.858 0.605 -2.102 1.00 44.13 H new ATOM 0 HB VAL A 67 6.977 3.198 -2.992 1.00 24.35 H new ATOM 0 HG11 VAL A 67 6.270 2.437 -5.341 1.00 24.35 H new ATOM 0 HG12 VAL A 67 7.450 1.339 -4.585 1.00 24.35 H new ATOM 0 HG13 VAL A 67 5.725 0.902 -4.625 1.00 24.35 H new ATOM 0 HG21 VAL A 67 4.753 3.655 -4.190 1.00 31.13 H new ATOM 0 HG22 VAL A 67 4.078 2.224 -3.375 1.00 31.13 H new ATOM 0 HG23 VAL A 67 4.591 3.634 -2.418 1.00 31.13 H new ATOM 938 N ARG A 68 8.562 1.542 -0.669 1.00 32.54 N ATOM 939 CA ARG A 68 9.965 1.237 -0.377 1.00 21.33 C ATOM 940 C ARG A 68 10.213 0.655 1.021 1.00 24.43 C ATOM 941 O ARG A 68 11.380 0.463 1.375 1.00 44.30 O ATOM 942 CB ARG A 68 10.850 2.456 -0.648 1.00 15.15 C ATOM 943 CG ARG A 68 10.468 3.652 0.222 1.00 21.35 C ATOM 944 CD ARG A 68 11.518 4.745 0.098 1.00 15.23 C ATOM 945 NE ARG A 68 11.066 6.033 0.652 1.00 13.01 N ATOM 946 CZ ARG A 68 11.872 6.976 1.157 1.00 4.13 C ATOM 947 NH1 ARG A 68 13.170 6.742 1.304 1.00 14.13 N ATOM 948 NH2 ARG A 68 11.365 8.157 1.488 1.00 3.34 N ATOM 0 H ARG A 68 8.116 2.103 0.057 1.00 32.54 H new ATOM 0 HA ARG A 68 10.244 0.436 -1.062 1.00 21.33 H new ATOM 0 HB2 ARG A 68 11.892 2.194 -0.465 1.00 15.15 H new ATOM 0 HB3 ARG A 68 10.771 2.734 -1.699 1.00 15.15 H new ATOM 0 HG2 ARG A 68 9.494 4.036 -0.082 1.00 21.35 H new ATOM 0 HG3 ARG A 68 10.377 3.340 1.263 1.00 21.35 H new ATOM 0 HD2 ARG A 68 12.426 4.431 0.613 1.00 15.23 H new ATOM 0 HD3 ARG A 68 11.777 4.877 -0.953 1.00 15.23 H new ATOM 0 HE ARG A 68 10.063 6.221 0.651 1.00 13.01 H new ATOM 0 HH11 ARG A 68 13.560 5.840 1.032 1.00 14.13 H new ATOM 0 HH12 ARG A 68 13.778 7.465 1.689 1.00 14.13 H new ATOM 0 HH21 ARG A 68 10.370 8.340 1.357 1.00 3.34 H new ATOM 0 HH22 ARG A 68 11.970 8.882 1.873 1.00 3.34 H new ATOM 959 N LYS A 69 9.164 0.470 1.830 1.00 55.42 N ATOM 960 CA LYS A 69 9.236 0.085 3.244 1.00 64.14 C ATOM 961 C LYS A 69 8.053 -0.783 3.677 1.00 63.01 C ATOM 962 O LYS A 69 7.883 -1.024 4.874 1.00 33.35 O ATOM 963 CB LYS A 69 9.327 1.359 4.111 1.00 32.42 C ATOM 964 CG LYS A 69 10.721 1.581 4.697 1.00 32.35 C ATOM 965 CD LYS A 69 10.898 1.022 6.108 1.00 32.11 C ATOM 966 CE LYS A 69 11.130 -0.489 6.101 1.00 35.02 C ATOM 967 NZ LYS A 69 11.251 -1.027 7.465 1.00 40.34 N ATOM 0 H LYS A 69 8.204 0.589 1.505 1.00 55.42 H new ATOM 0 HA LYS A 69 10.129 -0.524 3.383 1.00 64.14 H new ATOM 0 HB2 LYS A 69 9.050 2.224 3.508 1.00 32.42 H new ATOM 0 HB3 LYS A 69 8.603 1.292 4.923 1.00 32.42 H new ATOM 0 HG2 LYS A 69 11.458 1.120 4.039 1.00 32.35 H new ATOM 0 HG3 LYS A 69 10.932 2.650 4.712 1.00 32.35 H new ATOM 0 HD2 LYS A 69 11.741 1.516 6.590 1.00 32.11 H new ATOM 0 HD3 LYS A 69 10.013 1.250 6.702 1.00 32.11 H new ATOM 0 HE2 LYS A 69 10.304 -0.982 5.587 1.00 35.02 H new ATOM 0 HE3 LYS A 69 12.036 -0.716 5.539 1.00 35.02 H new ATOM 0 HZ1 LYS A 69 11.408 -2.054 7.420 1.00 40.34 H new ATOM 0 HZ2 LYS A 69 12.054 -0.575 7.947 1.00 40.34 H new ATOM 0 HZ3 LYS A 69 10.377 -0.833 7.994 1.00 40.34 H new ATOM 977 N LEU A 70 7.179 -1.176 2.750 1.00 43.44 N ATOM 978 CA LEU A 70 5.934 -1.887 3.037 1.00 14.31 C ATOM 979 C LEU A 70 5.586 -2.822 1.864 1.00 41.33 C ATOM 980 O LEU A 70 4.552 -3.492 1.846 1.00 22.45 O ATOM 981 CB LEU A 70 4.851 -0.818 3.312 1.00 52.33 C ATOM 982 CG LEU A 70 3.789 -1.104 4.379 1.00 71.13 C ATOM 983 CD1 LEU A 70 2.949 -2.316 4.004 1.00 15.24 C ATOM 984 CD2 LEU A 70 4.363 -1.304 5.785 1.00 21.34 C ATOM 0 H LEU A 70 7.321 -1.004 1.755 1.00 43.44 H new ATOM 0 HA LEU A 70 6.018 -2.528 3.914 1.00 14.31 H new ATOM 0 HB2 LEU A 70 5.360 0.104 3.592 1.00 52.33 H new ATOM 0 HB3 LEU A 70 4.332 -0.624 2.373 1.00 52.33 H new ATOM 0 HG LEU A 70 3.166 -0.210 4.409 1.00 71.13 H new ATOM 0 HD11 LEU A 70 2.204 -2.496 4.779 1.00 15.24 H new ATOM 0 HD12 LEU A 70 2.448 -2.131 3.054 1.00 15.24 H new ATOM 0 HD13 LEU A 70 3.593 -3.190 3.910 1.00 15.24 H new ATOM 0 HD21 LEU A 70 3.551 -1.502 6.485 1.00 21.34 H new ATOM 0 HD22 LEU A 70 5.052 -2.149 5.780 1.00 21.34 H new ATOM 0 HD23 LEU A 70 4.895 -0.404 6.092 1.00 21.34 H new ATOM 995 N ASP A 71 6.457 -2.909 0.861 1.00 14.51 N ATOM 996 CA ASP A 71 6.269 -3.647 -0.369 1.00 20.32 C ATOM 997 C ASP A 71 6.976 -4.995 -0.321 1.00 53.21 C ATOM 998 O ASP A 71 7.894 -5.184 0.471 1.00 74.44 O ATOM 999 CB ASP A 71 6.798 -2.785 -1.525 1.00 64.11 C ATOM 1000 CG ASP A 71 8.327 -2.619 -1.490 1.00 52.03 C ATOM 1001 OD1 ASP A 71 8.843 -2.057 -0.496 1.00 43.32 O ATOM 1002 OD2 ASP A 71 8.978 -3.070 -2.460 1.00 52.43 O ATOM 0 H ASP A 71 7.361 -2.437 0.895 1.00 14.51 H new ATOM 0 HA ASP A 71 5.209 -3.857 -0.515 1.00 20.32 H new ATOM 0 HB2 ASP A 71 6.507 -3.238 -2.473 1.00 64.11 H new ATOM 0 HB3 ASP A 71 6.329 -1.802 -1.484 1.00 64.11 H new ATOM 1006 N ASN A 72 6.529 -5.950 -1.155 1.00 3.25 N ATOM 1007 CA ASN A 72 6.899 -7.373 -1.101 1.00 22.31 C ATOM 1008 C ASN A 72 6.863 -7.879 0.346 1.00 0.34 C ATOM 1009 O ASN A 72 7.889 -8.240 0.930 1.00 14.24 O ATOM 1010 CB ASN A 72 8.179 -7.732 -1.870 1.00 14.51 C ATOM 1011 CG ASN A 72 9.359 -6.806 -1.666 1.00 75.44 C ATOM 1012 OD1 ASN A 72 9.722 -6.090 -2.593 1.00 54.30 O ATOM 1013 ND2 ASN A 72 9.977 -6.799 -0.498 1.00 22.24 N ATOM 0 H ASN A 72 5.877 -5.744 -1.912 1.00 3.25 H new ATOM 0 HA ASN A 72 6.138 -7.923 -1.655 1.00 22.31 H new ATOM 0 HB2 ASN A 72 8.480 -8.740 -1.584 1.00 14.51 H new ATOM 0 HB3 ASN A 72 7.944 -7.759 -2.934 1.00 14.51 H new ATOM 0 HD21 ASN A 72 10.779 -6.187 -0.349 1.00 22.24 H new ATOM 0 HD22 ASN A 72 9.652 -7.406 0.255 1.00 22.24 H new ATOM 1019 N THR A 73 5.666 -7.871 0.924 1.00 52.10 N ATOM 1020 CA THR A 73 5.333 -8.180 2.301 1.00 73.00 C ATOM 1021 C THR A 73 4.337 -9.353 2.332 1.00 44.12 C ATOM 1022 O THR A 73 3.899 -9.859 1.292 1.00 35.02 O ATOM 1023 CB THR A 73 4.818 -6.887 2.977 1.00 12.22 C ATOM 1024 OG1 THR A 73 3.843 -6.187 2.207 1.00 20.05 O ATOM 1025 CG2 THR A 73 5.963 -5.890 3.178 1.00 73.02 C ATOM 0 H THR A 73 4.833 -7.625 0.388 1.00 52.10 H new ATOM 0 HA THR A 73 6.201 -8.512 2.871 1.00 73.00 H new ATOM 0 HB THR A 73 4.378 -7.227 3.915 1.00 12.22 H new ATOM 0 HG1 THR A 73 4.119 -5.253 2.101 1.00 20.05 H new ATOM 0 HG21 THR A 73 5.580 -4.988 3.655 1.00 73.02 H new ATOM 0 HG22 THR A 73 6.729 -6.338 3.811 1.00 73.02 H new ATOM 0 HG23 THR A 73 6.396 -5.634 2.211 1.00 73.02 H new ATOM 1033 N LYS A 74 4.012 -9.849 3.525 1.00 2.31 N ATOM 1034 CA LYS A 74 3.096 -10.961 3.726 1.00 11.12 C ATOM 1035 C LYS A 74 1.691 -10.428 3.976 1.00 53.40 C ATOM 1036 O LYS A 74 1.496 -9.255 4.297 1.00 51.12 O ATOM 1037 CB LYS A 74 3.642 -11.838 4.878 1.00 74.42 C ATOM 1038 CG LYS A 74 3.064 -13.252 4.806 1.00 54.51 C ATOM 1039 CD LYS A 74 4.012 -14.422 5.105 1.00 12.12 C ATOM 1040 CE LYS A 74 3.836 -15.483 4.004 1.00 72.43 C ATOM 1041 NZ LYS A 74 4.451 -15.109 2.709 1.00 3.23 N ATOM 0 H LYS A 74 4.389 -9.477 4.397 1.00 2.31 H new ATOM 0 HA LYS A 74 3.027 -11.591 2.839 1.00 11.12 H new ATOM 0 HB2 LYS A 74 4.730 -11.882 4.823 1.00 74.42 H new ATOM 0 HB3 LYS A 74 3.389 -11.385 5.837 1.00 74.42 H new ATOM 0 HG2 LYS A 74 2.228 -13.310 5.504 1.00 54.51 H new ATOM 0 HG3 LYS A 74 2.655 -13.398 3.806 1.00 54.51 H new ATOM 0 HD2 LYS A 74 5.045 -14.075 5.136 1.00 12.12 H new ATOM 0 HD3 LYS A 74 3.790 -14.850 6.083 1.00 12.12 H new ATOM 0 HE2 LYS A 74 4.272 -16.422 4.345 1.00 72.43 H new ATOM 0 HE3 LYS A 74 2.772 -15.662 3.852 1.00 72.43 H new ATOM 0 HZ1 LYS A 74 4.152 -15.782 1.975 1.00 3.23 H new ATOM 0 HZ2 LYS A 74 4.147 -14.150 2.444 1.00 3.23 H new ATOM 0 HZ3 LYS A 74 5.487 -15.131 2.797 1.00 3.23 H new ATOM 1051 N PHE A 75 0.718 -11.313 3.803 1.00 54.44 N ATOM 1052 CA PHE A 75 -0.697 -11.082 3.972 1.00 40.54 C ATOM 1053 C PHE A 75 -1.417 -12.341 4.367 1.00 22.22 C ATOM 1054 O PHE A 75 -1.365 -13.319 3.625 1.00 62.20 O ATOM 1055 CB PHE A 75 -1.297 -10.489 2.693 1.00 22.13 C ATOM 1056 CG PHE A 75 -2.777 -10.210 2.790 1.00 0.11 C ATOM 1057 CD1 PHE A 75 -3.250 -8.966 3.243 1.00 64.23 C ATOM 1058 CD2 PHE A 75 -3.688 -11.226 2.458 1.00 42.22 C ATOM 1059 CE1 PHE A 75 -4.632 -8.766 3.392 1.00 21.03 C ATOM 1060 CE2 PHE A 75 -5.063 -11.017 2.618 1.00 1.53 C ATOM 1061 CZ PHE A 75 -5.543 -9.796 3.109 1.00 53.50 C ATOM 0 H PHE A 75 0.918 -12.273 3.522 1.00 54.44 H new ATOM 0 HA PHE A 75 -0.826 -10.364 4.782 1.00 40.54 H new ATOM 0 HB2 PHE A 75 -0.776 -9.562 2.454 1.00 22.13 H new ATOM 0 HB3 PHE A 75 -1.119 -11.177 1.866 1.00 22.13 H new ATOM 0 HD1 PHE A 75 -2.557 -8.171 3.474 1.00 64.23 H new ATOM 0 HD2 PHE A 75 -3.327 -12.171 2.078 1.00 42.22 H new ATOM 0 HE1 PHE A 75 -4.999 -7.808 3.729 1.00 21.03 H new ATOM 0 HE2 PHE A 75 -5.758 -11.802 2.361 1.00 1.53 H new ATOM 0 HZ PHE A 75 -6.601 -9.649 3.268 1.00 53.50 H new ATOM 1070 N ARG A 76 -2.074 -12.314 5.526 1.00 52.22 N ATOM 1071 CA ARG A 76 -2.838 -13.421 6.068 1.00 0.32 C ATOM 1072 C ARG A 76 -4.313 -13.125 5.830 1.00 40.51 C ATOM 1073 O ARG A 76 -4.812 -12.088 6.274 1.00 0.12 O ATOM 1074 CB ARG A 76 -2.503 -13.615 7.557 1.00 43.12 C ATOM 1075 CG ARG A 76 -0.984 -13.642 7.837 1.00 63.22 C ATOM 1076 CD ARG A 76 -0.669 -14.234 9.207 1.00 42.50 C ATOM 1077 NE ARG A 76 -1.158 -13.377 10.292 1.00 11.23 N ATOM 1078 CZ ARG A 76 -1.430 -13.782 11.535 1.00 34.02 C ATOM 1079 NH1 ARG A 76 -1.175 -15.026 11.931 1.00 12.35 N ATOM 1080 NH2 ARG A 76 -1.977 -12.919 12.375 1.00 22.35 N ATOM 0 H ARG A 76 -2.085 -11.491 6.128 1.00 52.22 H new ATOM 0 HA ARG A 76 -2.585 -14.359 5.574 1.00 0.32 H new ATOM 0 HB2 ARG A 76 -2.959 -12.810 8.134 1.00 43.12 H new ATOM 0 HB3 ARG A 76 -2.947 -14.548 7.905 1.00 43.12 H new ATOM 0 HG2 ARG A 76 -0.483 -14.226 7.065 1.00 63.22 H new ATOM 0 HG3 ARG A 76 -0.586 -12.629 7.779 1.00 63.22 H new ATOM 0 HD2 ARG A 76 -1.123 -15.221 9.290 1.00 42.50 H new ATOM 0 HD3 ARG A 76 0.408 -14.369 9.307 1.00 42.50 H new ATOM 0 HE ARG A 76 -1.302 -12.390 10.080 1.00 11.23 H new ATOM 0 HH11 ARG A 76 -0.763 -15.694 11.280 1.00 12.35 H new ATOM 0 HH12 ARG A 76 -1.392 -15.312 12.886 1.00 12.35 H new ATOM 0 HH21 ARG A 76 -2.182 -11.968 12.068 1.00 22.35 H new ATOM 0 HH22 ARG A 76 -2.194 -13.204 13.330 1.00 22.35 H new ATOM 1091 N SER A 77 -4.974 -14.002 5.089 1.00 24.14 N ATOM 1092 CA SER A 77 -6.389 -13.953 4.777 1.00 3.44 C ATOM 1093 C SER A 77 -7.205 -14.570 5.914 1.00 34.44 C ATOM 1094 O SER A 77 -6.675 -15.287 6.765 1.00 74.11 O ATOM 1095 CB SER A 77 -6.590 -14.780 3.498 1.00 73.30 C ATOM 1096 OG SER A 77 -6.811 -13.941 2.409 1.00 64.20 O ATOM 0 H SER A 77 -4.511 -14.808 4.669 1.00 24.14 H new ATOM 0 HA SER A 77 -6.718 -12.922 4.644 1.00 3.44 H new ATOM 0 HB2 SER A 77 -5.712 -15.400 3.316 1.00 73.30 H new ATOM 0 HB3 SER A 77 -7.436 -15.455 3.623 1.00 73.30 H new ATOM 0 HG SER A 77 -7.723 -13.584 2.451 1.00 64.20 H new ATOM 1101 N HIS A 78 -8.525 -14.373 5.863 1.00 31.42 N ATOM 1102 CA HIS A 78 -9.487 -14.982 6.781 1.00 32.31 C ATOM 1103 C HIS A 78 -9.580 -16.509 6.677 1.00 53.40 C ATOM 1104 O HIS A 78 -10.179 -17.179 7.522 1.00 73.11 O ATOM 1105 CB HIS A 78 -10.873 -14.402 6.512 1.00 1.13 C ATOM 1106 CG HIS A 78 -11.481 -14.645 5.150 1.00 40.12 C ATOM 1107 ND1 HIS A 78 -12.339 -15.671 4.833 1.00 4.41 N ATOM 1108 CD2 HIS A 78 -11.457 -13.794 4.079 1.00 24.35 C ATOM 1109 CE1 HIS A 78 -12.822 -15.446 3.604 1.00 32.12 C ATOM 1110 NE2 HIS A 78 -12.351 -14.283 3.118 1.00 4.33 N ATOM 0 H HIS A 78 -8.963 -13.771 5.166 1.00 31.42 H new ATOM 0 HA HIS A 78 -9.129 -14.752 7.785 1.00 32.31 H new ATOM 0 HB2 HIS A 78 -11.556 -14.803 7.261 1.00 1.13 H new ATOM 0 HB3 HIS A 78 -10.823 -13.325 6.670 1.00 1.13 H new ATOM 0 HD2 HIS A 78 -10.855 -12.902 3.990 1.00 24.35 H new ATOM 0 HE1 HIS A 78 -13.495 -16.106 3.077 1.00 32.12 H new ATOM 0 HE2 HIS A 78 -12.596 -13.846 2.229 1.00 4.33 H new ATOM 1117 N GLU A 79 -9.025 -17.063 5.608 1.00 0.53 N ATOM 1118 CA GLU A 79 -9.118 -18.455 5.205 1.00 63.11 C ATOM 1119 C GLU A 79 -8.042 -19.333 5.867 1.00 72.20 C ATOM 1120 O GLU A 79 -7.937 -20.524 5.568 1.00 20.25 O ATOM 1121 CB GLU A 79 -9.091 -18.460 3.663 1.00 64.44 C ATOM 1122 CG GLU A 79 -10.474 -18.618 3.027 1.00 44.40 C ATOM 1123 CD GLU A 79 -11.040 -20.012 3.291 1.00 54.13 C ATOM 1124 OE1 GLU A 79 -11.673 -20.202 4.360 1.00 72.01 O ATOM 1125 OE2 GLU A 79 -10.851 -20.909 2.442 1.00 1.13 O ATOM 0 H GLU A 79 -8.462 -16.514 4.958 1.00 0.53 H new ATOM 0 HA GLU A 79 -10.045 -18.912 5.552 1.00 63.11 H new ATOM 0 HB2 GLU A 79 -8.643 -17.530 3.313 1.00 64.44 H new ATOM 0 HB3 GLU A 79 -8.448 -19.272 3.322 1.00 64.44 H new ATOM 0 HG2 GLU A 79 -11.151 -17.864 3.428 1.00 44.40 H new ATOM 0 HG3 GLU A 79 -10.406 -18.446 1.953 1.00 44.40 H new ATOM 1130 N GLY A 80 -7.258 -18.772 6.794 1.00 21.34 N ATOM 1131 CA GLY A 80 -6.193 -19.502 7.475 1.00 0.13 C ATOM 1132 C GLY A 80 -4.954 -19.644 6.608 1.00 43.34 C ATOM 1133 O GLY A 80 -4.048 -20.417 6.933 1.00 41.10 O ATOM 0 H GLY A 80 -7.347 -17.800 7.090 1.00 21.34 H new ATOM 0 HA2 GLY A 80 -5.932 -18.984 8.398 1.00 0.13 H new ATOM 0 HA3 GLY A 80 -6.554 -20.491 7.756 1.00 0.13 H new ATOM 1137 N GLU A 81 -4.879 -18.875 5.531 1.00 74.14 N ATOM 1138 CA GLU A 81 -3.794 -18.922 4.581 1.00 32.15 C ATOM 1139 C GLU A 81 -3.177 -17.543 4.406 1.00 4.31 C ATOM 1140 O GLU A 81 -3.713 -16.528 4.863 1.00 63.04 O ATOM 1141 CB GLU A 81 -4.291 -19.471 3.244 1.00 71.24 C ATOM 1142 CG GLU A 81 -5.451 -18.645 2.699 1.00 1.24 C ATOM 1143 CD GLU A 81 -5.633 -18.863 1.197 1.00 33.22 C ATOM 1144 OE1 GLU A 81 -5.788 -20.015 0.739 1.00 23.31 O ATOM 1145 OE2 GLU A 81 -5.536 -17.853 0.462 1.00 13.52 O ATOM 0 H GLU A 81 -5.593 -18.186 5.294 1.00 74.14 H new ATOM 0 HA GLU A 81 -3.021 -19.590 4.962 1.00 32.15 H new ATOM 0 HB2 GLU A 81 -3.473 -19.472 2.523 1.00 71.24 H new ATOM 0 HB3 GLU A 81 -4.607 -20.507 3.369 1.00 71.24 H new ATOM 0 HG2 GLU A 81 -6.369 -18.915 3.221 1.00 1.24 H new ATOM 0 HG3 GLU A 81 -5.271 -17.588 2.896 1.00 1.24 H new ATOM 1150 N THR A 82 -2.065 -17.518 3.685 1.00 31.43 N ATOM 1151 CA THR A 82 -1.326 -16.319 3.338 1.00 44.32 C ATOM 1152 C THR A 82 -0.858 -16.453 1.877 1.00 11.44 C ATOM 1153 O THR A 82 -0.505 -17.559 1.450 1.00 13.31 O ATOM 1154 CB THR A 82 -0.177 -16.070 4.361 1.00 4.32 C ATOM 1155 OG1 THR A 82 0.953 -16.861 4.026 1.00 74.22 O ATOM 1156 CG2 THR A 82 -0.472 -16.527 5.796 1.00 51.44 C ATOM 0 H THR A 82 -1.639 -18.367 3.313 1.00 31.43 H new ATOM 0 HA THR A 82 -1.953 -15.430 3.401 1.00 44.32 H new ATOM 0 HB THR A 82 -0.035 -14.990 4.316 1.00 4.32 H new ATOM 0 HG1 THR A 82 1.517 -16.979 4.819 1.00 74.22 H new ATOM 0 HG21 THR A 82 0.387 -16.311 6.431 1.00 51.44 H new ATOM 0 HG22 THR A 82 -1.346 -15.996 6.175 1.00 51.44 H new ATOM 0 HG23 THR A 82 -0.668 -17.599 5.803 1.00 51.44 H new ATOM 1164 N ALA A 83 -0.796 -15.350 1.129 1.00 24.32 N ATOM 1165 CA ALA A 83 -0.228 -15.265 -0.218 1.00 12.12 C ATOM 1166 C ALA A 83 0.459 -13.902 -0.321 1.00 35.15 C ATOM 1167 O ALA A 83 -0.083 -12.925 0.209 1.00 64.44 O ATOM 1168 CB ALA A 83 -1.342 -15.424 -1.251 1.00 55.30 C ATOM 0 H ALA A 83 -1.155 -14.454 1.459 1.00 24.32 H new ATOM 0 HA ALA A 83 0.497 -16.056 -0.409 1.00 12.12 H new ATOM 0 HB1 ALA A 83 -0.920 -15.361 -2.254 1.00 55.30 H new ATOM 0 HB2 ALA A 83 -1.824 -16.393 -1.120 1.00 55.30 H new ATOM 0 HB3 ALA A 83 -2.078 -14.632 -1.117 1.00 55.30 H new ATOM 1174 N TYR A 84 1.716 -13.843 -0.772 1.00 2.24 N ATOM 1175 CA TYR A 84 2.540 -12.643 -0.583 1.00 41.42 C ATOM 1176 C TYR A 84 2.013 -11.499 -1.455 1.00 2.12 C ATOM 1177 O TYR A 84 1.328 -11.746 -2.446 1.00 3.12 O ATOM 1178 CB TYR A 84 4.029 -12.924 -0.857 1.00 20.34 C ATOM 1179 CG TYR A 84 4.437 -12.661 -2.295 1.00 52.51 C ATOM 1180 CD1 TYR A 84 4.126 -13.592 -3.305 1.00 74.23 C ATOM 1181 CD2 TYR A 84 5.000 -11.415 -2.637 1.00 74.03 C ATOM 1182 CE1 TYR A 84 4.375 -13.282 -4.653 1.00 55.22 C ATOM 1183 CE2 TYR A 84 5.232 -11.090 -3.984 1.00 14.21 C ATOM 1184 CZ TYR A 84 4.922 -12.026 -4.993 1.00 75.23 C ATOM 1185 OH TYR A 84 5.111 -11.692 -6.298 1.00 53.40 O ATOM 0 H TYR A 84 2.182 -14.604 -1.266 1.00 2.24 H new ATOM 0 HA TYR A 84 2.467 -12.341 0.462 1.00 41.42 H new ATOM 0 HB2 TYR A 84 4.636 -12.305 -0.196 1.00 20.34 H new ATOM 0 HB3 TYR A 84 4.247 -13.963 -0.610 1.00 20.34 H new ATOM 0 HD1 TYR A 84 3.695 -14.547 -3.043 1.00 74.23 H new ATOM 0 HD2 TYR A 84 5.254 -10.708 -1.861 1.00 74.03 H new ATOM 0 HE1 TYR A 84 4.149 -14.002 -5.426 1.00 55.22 H new ATOM 0 HE2 TYR A 84 5.646 -10.128 -4.246 1.00 14.21 H new ATOM 0 HH TYR A 84 5.495 -10.792 -6.353 1.00 53.40 H new ATOM 1194 N ILE A 85 2.354 -10.257 -1.115 1.00 31.35 N ATOM 1195 CA ILE A 85 1.821 -9.076 -1.766 1.00 31.31 C ATOM 1196 C ILE A 85 2.930 -8.049 -1.922 1.00 0.42 C ATOM 1197 O ILE A 85 3.877 -8.043 -1.143 1.00 74.20 O ATOM 1198 CB ILE A 85 0.644 -8.512 -0.945 1.00 2.34 C ATOM 1199 CG1 ILE A 85 1.010 -8.179 0.521 1.00 52.40 C ATOM 1200 CG2 ILE A 85 -0.548 -9.478 -0.991 1.00 35.22 C ATOM 1201 CD1 ILE A 85 -0.030 -7.275 1.194 1.00 40.40 C ATOM 0 H ILE A 85 3.017 -10.047 -0.369 1.00 31.35 H new ATOM 0 HA ILE A 85 1.445 -9.332 -2.756 1.00 31.31 H new ATOM 0 HB ILE A 85 0.373 -7.565 -1.412 1.00 2.34 H new ATOM 0 HG12 ILE A 85 1.103 -9.105 1.088 1.00 52.40 H new ATOM 0 HG13 ILE A 85 1.984 -7.690 0.547 1.00 52.40 H new ATOM 0 HG21 ILE A 85 -1.372 -9.067 -0.407 1.00 35.22 H new ATOM 0 HG22 ILE A 85 -0.867 -9.613 -2.024 1.00 35.22 H new ATOM 0 HG23 ILE A 85 -0.252 -10.441 -0.574 1.00 35.22 H new ATOM 0 HD11 ILE A 85 0.275 -7.072 2.221 1.00 40.40 H new ATOM 0 HD12 ILE A 85 -0.106 -6.336 0.645 1.00 40.40 H new ATOM 0 HD13 ILE A 85 -0.999 -7.774 1.195 1.00 40.40 H new ATOM 1212 N ARG A 86 2.830 -7.133 -2.881 1.00 11.41 N ATOM 1213 CA ARG A 86 3.624 -5.917 -2.897 1.00 53.42 C ATOM 1214 C ARG A 86 2.736 -4.728 -3.235 1.00 4.25 C ATOM 1215 O ARG A 86 1.838 -4.839 -4.069 1.00 0.33 O ATOM 1216 CB ARG A 86 4.850 -6.077 -3.818 1.00 31.35 C ATOM 1217 CG ARG A 86 4.691 -6.876 -5.105 1.00 2.32 C ATOM 1218 CD ARG A 86 3.644 -6.207 -5.986 1.00 31.13 C ATOM 1219 NE ARG A 86 3.783 -6.513 -7.420 1.00 22.25 N ATOM 1220 CZ ARG A 86 4.034 -5.654 -8.417 1.00 13.24 C ATOM 1221 NH1 ARG A 86 4.404 -4.395 -8.179 1.00 12.34 N ATOM 1222 NH2 ARG A 86 3.895 -6.078 -9.666 1.00 40.03 N ATOM 0 H ARG A 86 2.191 -7.218 -3.672 1.00 11.41 H new ATOM 0 HA ARG A 86 4.034 -5.721 -1.906 1.00 53.42 H new ATOM 0 HB2 ARG A 86 5.195 -5.079 -4.088 1.00 31.35 H new ATOM 0 HB3 ARG A 86 5.645 -6.542 -3.235 1.00 31.35 H new ATOM 0 HG2 ARG A 86 5.644 -6.933 -5.632 1.00 2.32 H new ATOM 0 HG3 ARG A 86 4.391 -7.899 -4.877 1.00 2.32 H new ATOM 0 HD2 ARG A 86 2.653 -6.516 -5.653 1.00 31.13 H new ATOM 0 HD3 ARG A 86 3.704 -5.127 -5.848 1.00 31.13 H new ATOM 0 HE ARG A 86 3.676 -7.492 -7.685 1.00 22.25 H new ATOM 0 HH11 ARG A 86 4.502 -4.065 -7.219 1.00 12.34 H new ATOM 0 HH12 ARG A 86 4.589 -3.762 -8.957 1.00 12.34 H new ATOM 0 HH21 ARG A 86 3.603 -7.038 -9.849 1.00 40.03 H new ATOM 0 HH22 ARG A 86 4.080 -5.444 -10.443 1.00 40.03 H new ATOM 1233 N VAL A 87 3.015 -3.596 -2.602 1.00 33.03 N ATOM 1234 CA VAL A 87 2.500 -2.285 -2.957 1.00 11.42 C ATOM 1235 C VAL A 87 3.010 -1.929 -4.367 1.00 12.05 C ATOM 1236 O VAL A 87 4.114 -2.335 -4.748 1.00 33.41 O ATOM 1237 CB VAL A 87 2.990 -1.283 -1.875 1.00 54.01 C ATOM 1238 CG1 VAL A 87 2.514 0.148 -2.146 1.00 33.21 C ATOM 1239 CG2 VAL A 87 2.540 -1.687 -0.455 1.00 73.04 C ATOM 0 H VAL A 87 3.634 -3.568 -1.792 1.00 33.03 H new ATOM 0 HA VAL A 87 1.411 -2.256 -2.985 1.00 11.42 H new ATOM 0 HB VAL A 87 4.078 -1.315 -1.931 1.00 54.01 H new ATOM 0 HG11 VAL A 87 2.883 0.809 -1.362 1.00 33.21 H new ATOM 0 HG12 VAL A 87 2.896 0.482 -3.111 1.00 33.21 H new ATOM 0 HG13 VAL A 87 1.424 0.173 -2.158 1.00 33.21 H new ATOM 0 HG21 VAL A 87 2.907 -0.956 0.265 1.00 73.04 H new ATOM 0 HG22 VAL A 87 1.451 -1.721 -0.414 1.00 73.04 H new ATOM 0 HG23 VAL A 87 2.943 -2.670 -0.211 1.00 73.04 H new ATOM 1249 N LYS A 88 2.262 -1.123 -5.127 1.00 11.44 N ATOM 1250 CA LYS A 88 2.812 -0.249 -6.178 1.00 11.13 C ATOM 1251 C LYS A 88 1.971 1.026 -6.235 1.00 14.11 C ATOM 1252 O LYS A 88 0.845 1.022 -5.741 1.00 20.35 O ATOM 1253 CB LYS A 88 2.833 -0.929 -7.558 1.00 3.14 C ATOM 1254 CG LYS A 88 1.567 -1.754 -7.803 1.00 55.02 C ATOM 1255 CD LYS A 88 1.192 -1.984 -9.270 1.00 23.33 C ATOM 1256 CE LYS A 88 0.871 -0.674 -9.999 1.00 61.12 C ATOM 1257 NZ LYS A 88 -0.029 -0.846 -11.153 1.00 12.05 N ATOM 0 H LYS A 88 1.249 -1.055 -5.032 1.00 11.44 H new ATOM 0 HA LYS A 88 3.848 -0.020 -5.927 1.00 11.13 H new ATOM 0 HB2 LYS A 88 2.929 -0.171 -8.335 1.00 3.14 H new ATOM 0 HB3 LYS A 88 3.708 -1.575 -7.632 1.00 3.14 H new ATOM 0 HG2 LYS A 88 1.691 -2.725 -7.323 1.00 55.02 H new ATOM 0 HG3 LYS A 88 0.732 -1.258 -7.308 1.00 55.02 H new ATOM 0 HD2 LYS A 88 2.014 -2.488 -9.778 1.00 23.33 H new ATOM 0 HD3 LYS A 88 0.329 -2.648 -9.323 1.00 23.33 H new ATOM 0 HE2 LYS A 88 0.416 0.022 -9.294 1.00 61.12 H new ATOM 0 HE3 LYS A 88 1.802 -0.220 -10.339 1.00 61.12 H new ATOM 0 HZ1 LYS A 88 -0.203 0.078 -11.598 1.00 12.05 H new ATOM 0 HZ2 LYS A 88 0.412 -1.486 -11.844 1.00 12.05 H new ATOM 0 HZ3 LYS A 88 -0.931 -1.251 -10.832 1.00 12.05 H new ATOM 1267 N VAL A 89 2.490 2.100 -6.834 1.00 60.30 N ATOM 1268 CA VAL A 89 1.708 3.288 -7.137 1.00 53.34 C ATOM 1269 C VAL A 89 0.754 2.899 -8.252 1.00 73.24 C ATOM 1270 O VAL A 89 1.064 2.047 -9.084 1.00 53.11 O ATOM 1271 CB VAL A 89 2.608 4.494 -7.472 1.00 72.13 C ATOM 1272 CG1 VAL A 89 1.800 5.801 -7.464 1.00 41.20 C ATOM 1273 CG2 VAL A 89 3.726 4.644 -6.428 1.00 14.05 C ATOM 0 H VAL A 89 3.467 2.165 -7.121 1.00 60.30 H new ATOM 0 HA VAL A 89 1.135 3.626 -6.273 1.00 53.34 H new ATOM 0 HB VAL A 89 3.027 4.312 -8.461 1.00 72.13 H new ATOM 0 HG11 VAL A 89 2.458 6.637 -7.703 1.00 41.20 H new ATOM 0 HG12 VAL A 89 1.004 5.741 -8.206 1.00 41.20 H new ATOM 0 HG13 VAL A 89 1.364 5.953 -6.477 1.00 41.20 H new ATOM 0 HG21 VAL A 89 4.350 5.501 -6.683 1.00 14.05 H new ATOM 0 HG22 VAL A 89 3.286 4.796 -5.443 1.00 14.05 H new ATOM 0 HG23 VAL A 89 4.337 3.741 -6.417 1.00 14.05 H new ATOM 1283 N ASP A 90 -0.441 3.461 -8.182 1.00 31.15 N ATOM 1284 CA ASP A 90 -1.513 3.188 -9.119 1.00 63.40 C ATOM 1285 C ASP A 90 -1.207 3.806 -10.471 1.00 53.12 C ATOM 1286 O ASP A 90 -1.249 3.059 -11.472 1.00 23.45 O ATOM 1287 CB ASP A 90 -2.842 3.717 -8.582 1.00 62.10 C ATOM 1288 CG ASP A 90 -3.923 3.556 -9.651 1.00 52.21 C ATOM 1289 OD1 ASP A 90 -4.238 2.411 -10.070 1.00 11.24 O ATOM 1290 OD2 ASP A 90 -4.512 4.585 -10.051 1.00 20.15 O ATOM 0 H ASP A 90 -0.696 4.132 -7.458 1.00 31.15 H new ATOM 0 HA ASP A 90 -1.595 2.108 -9.242 1.00 63.40 H new ATOM 0 HB2 ASP A 90 -3.124 3.174 -7.680 1.00 62.10 H new ATOM 0 HB3 ASP A 90 -2.743 4.767 -8.305 1.00 62.10 H new