USER MOD reduce.3.24.130724 H: found=0, std=0, add=392, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 393 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 42 SER OG : rot 180:sc= -0.0149 USER MOD Set 1.2: A 44 HIS : no HD1:sc= -0.373 K(o=-0.39,f=0.32) USER MOD Single : A 12 TYR OH : rot -73:sc= 0.0476 USER MOD Single : A 15 THR OG1 : rot 33:sc= 0.612 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 1 (180deg=1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.712 K(o=-0.71,f=-0.021) USER MOD Single : A 24 THR OG1 : rot 152:sc= 0.682 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 GLN : amide:sc= 0.461 K(o=0.46,f=-7.8!) USER MOD Single : A 34 HIS : no HD1:sc= -0.245 X(o=-0.25,f=-0.47) USER MOD Single : A 36 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0771) USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot -78:sc= -0.435 USER MOD Single : A 48 GLN : amide:sc= 0.744 K(o=0.74,f=-0.064) USER MOD Single : A 51 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 147:sc= 0.469! (180deg=-0.184!) USER MOD Single : A 55 LYS NZ :NH3+ 131:sc= 0.186 (180deg=-0.0256) USER MOD Single : A 57 TYR OH : rot 60:sc= 0.748 USER MOD ----------------------------------------------------------------- ATOM 157 N GLU A 10 -10.933 -8.425 -0.132 1.00 65.21 N ATOM 158 CA GLU A 10 -10.406 -7.627 0.982 1.00 20.23 C ATOM 159 C GLU A 10 -8.922 -7.272 0.779 1.00 25.22 C ATOM 160 O GLU A 10 -8.126 -8.105 0.328 1.00 4.43 O ATOM 161 CB GLU A 10 -10.589 -8.392 2.302 1.00 21.43 C ATOM 162 CG GLU A 10 -10.240 -7.577 3.546 1.00 15.14 C ATOM 163 CD GLU A 10 -10.347 -8.383 4.830 1.00 13.21 C ATOM 164 OE1 GLU A 10 -11.474 -8.590 5.325 1.00 24.54 O ATOM 165 OE2 GLU A 10 -9.297 -8.812 5.358 1.00 4.22 O ATOM 0 HA GLU A 10 -10.966 -6.693 1.018 1.00 20.23 H new ATOM 0 HB2 GLU A 10 -11.624 -8.725 2.377 1.00 21.43 H new ATOM 0 HB3 GLU A 10 -9.967 -9.287 2.280 1.00 21.43 H new ATOM 0 HG2 GLU A 10 -9.225 -7.191 3.449 1.00 15.14 H new ATOM 0 HG3 GLU A 10 -10.904 -6.715 3.608 1.00 15.14 H new ATOM 172 N ALA A 11 -8.564 -6.032 1.112 1.00 2.51 N ATOM 173 CA ALA A 11 -7.182 -5.549 0.985 1.00 24.41 C ATOM 174 C ALA A 11 -6.687 -4.898 2.286 1.00 1.01 C ATOM 175 O ALA A 11 -7.444 -4.745 3.244 1.00 22.53 O ATOM 176 CB ALA A 11 -7.079 -4.559 -0.169 1.00 32.54 C ATOM 0 H ALA A 11 -9.215 -5.336 1.475 1.00 2.51 H new ATOM 0 HA ALA A 11 -6.545 -6.410 0.782 1.00 24.41 H new ATOM 0 HB1 ALA A 11 -6.051 -4.207 -0.255 1.00 32.54 H new ATOM 0 HB2 ALA A 11 -7.374 -5.050 -1.097 1.00 32.54 H new ATOM 0 HB3 ALA A 11 -7.739 -3.712 0.019 1.00 32.54 H new ATOM 182 N TYR A 12 -5.418 -4.504 2.306 1.00 13.32 N ATOM 183 CA TYR A 12 -4.814 -3.867 3.484 1.00 41.53 C ATOM 184 C TYR A 12 -3.641 -2.950 3.086 1.00 71.50 C ATOM 185 O TYR A 12 -3.298 -2.830 1.908 1.00 53.10 O ATOM 186 CB TYR A 12 -4.337 -4.934 4.480 1.00 65.05 C ATOM 187 CG TYR A 12 -3.385 -5.959 3.883 1.00 61.32 C ATOM 188 CD1 TYR A 12 -2.015 -5.716 3.813 1.00 42.02 C ATOM 189 CD2 TYR A 12 -3.861 -7.170 3.390 1.00 64.23 C ATOM 190 CE1 TYR A 12 -1.154 -6.648 3.268 1.00 30.45 C ATOM 191 CE2 TYR A 12 -3.003 -8.106 2.845 1.00 33.01 C ATOM 192 CZ TYR A 12 -1.652 -7.842 2.787 1.00 21.45 C ATOM 193 OH TYR A 12 -0.792 -8.770 2.246 1.00 13.54 O ATOM 0 H TYR A 12 -4.780 -4.613 1.518 1.00 13.32 H new ATOM 0 HA TYR A 12 -5.577 -3.251 3.959 1.00 41.53 H new ATOM 0 HB2 TYR A 12 -3.844 -4.440 5.317 1.00 65.05 H new ATOM 0 HB3 TYR A 12 -5.206 -5.453 4.884 1.00 65.05 H new ATOM 0 HD1 TYR A 12 -1.620 -4.784 4.191 1.00 42.02 H new ATOM 0 HD2 TYR A 12 -4.919 -7.382 3.434 1.00 64.23 H new ATOM 0 HE1 TYR A 12 -0.095 -6.443 3.218 1.00 30.45 H new ATOM 0 HE2 TYR A 12 -3.390 -9.041 2.466 1.00 33.01 H new ATOM 0 HH TYR A 12 -0.485 -8.459 1.369 1.00 13.54 H new ATOM 203 N ILE A 13 -3.020 -2.315 4.079 1.00 4.21 N ATOM 204 CA ILE A 13 -1.915 -1.373 3.841 1.00 44.13 C ATOM 205 C ILE A 13 -0.610 -1.856 4.500 1.00 25.22 C ATOM 206 O ILE A 13 -0.635 -2.484 5.558 1.00 3.30 O ATOM 207 CB ILE A 13 -2.266 0.035 4.390 1.00 65.21 C ATOM 208 CG1 ILE A 13 -3.608 0.524 3.812 1.00 73.31 C ATOM 209 CG2 ILE A 13 -1.148 1.033 4.075 1.00 73.35 C ATOM 210 CD1 ILE A 13 -4.082 1.843 4.385 1.00 15.33 C ATOM 0 H ILE A 13 -3.261 -2.433 5.063 1.00 4.21 H new ATOM 0 HA ILE A 13 -1.767 -1.320 2.762 1.00 44.13 H new ATOM 0 HB ILE A 13 -2.365 -0.036 5.473 1.00 65.21 H new ATOM 0 HG12 ILE A 13 -3.511 0.623 2.731 1.00 73.31 H new ATOM 0 HG13 ILE A 13 -4.369 -0.235 3.996 1.00 73.31 H new ATOM 0 HG21 ILE A 13 -1.414 2.014 4.469 1.00 73.35 H new ATOM 0 HG22 ILE A 13 -0.219 0.697 4.536 1.00 73.35 H new ATOM 0 HG23 ILE A 13 -1.013 1.100 2.995 1.00 73.35 H new ATOM 0 HD11 ILE A 13 -5.032 2.118 3.927 1.00 15.33 H new ATOM 0 HD12 ILE A 13 -4.213 1.745 5.463 1.00 15.33 H new ATOM 0 HD13 ILE A 13 -3.342 2.616 4.178 1.00 15.33 H new ATOM 222 N VAL A 14 0.527 -1.569 3.860 1.00 60.41 N ATOM 223 CA VAL A 14 1.851 -1.906 4.408 1.00 12.43 C ATOM 224 C VAL A 14 2.772 -0.673 4.419 1.00 20.50 C ATOM 225 O VAL A 14 3.038 -0.078 3.375 1.00 71.14 O ATOM 226 CB VAL A 14 2.528 -3.042 3.591 1.00 35.14 C ATOM 227 CG1 VAL A 14 3.897 -3.393 4.175 1.00 42.14 C ATOM 228 CG2 VAL A 14 1.628 -4.277 3.534 1.00 14.11 C ATOM 0 H VAL A 14 0.560 -1.100 2.955 1.00 60.41 H new ATOM 0 HA VAL A 14 1.697 -2.250 5.431 1.00 12.43 H new ATOM 0 HB VAL A 14 2.679 -2.684 2.573 1.00 35.14 H new ATOM 0 HG11 VAL A 14 4.350 -4.190 3.586 1.00 42.14 H new ATOM 0 HG12 VAL A 14 4.540 -2.513 4.150 1.00 42.14 H new ATOM 0 HG13 VAL A 14 3.778 -3.726 5.206 1.00 42.14 H new ATOM 0 HG21 VAL A 14 2.121 -5.060 2.958 1.00 14.11 H new ATOM 0 HG22 VAL A 14 1.438 -4.636 4.546 1.00 14.11 H new ATOM 0 HG23 VAL A 14 0.683 -4.017 3.058 1.00 14.11 H new ATOM 238 N THR A 15 3.257 -0.292 5.599 1.00 11.13 N ATOM 239 CA THR A 15 4.143 0.875 5.734 1.00 62.54 C ATOM 240 C THR A 15 5.621 0.497 5.540 1.00 24.23 C ATOM 241 O THR A 15 6.188 -0.249 6.335 1.00 72.23 O ATOM 242 CB THR A 15 3.982 1.555 7.118 1.00 54.43 C ATOM 243 OG1 THR A 15 4.307 0.634 8.176 1.00 53.25 O ATOM 244 CG2 THR A 15 2.559 2.072 7.311 1.00 22.13 C ATOM 0 H THR A 15 3.055 -0.770 6.477 1.00 11.13 H new ATOM 0 HA THR A 15 3.847 1.572 4.950 1.00 62.54 H new ATOM 0 HB THR A 15 4.670 2.399 7.154 1.00 54.43 H new ATOM 0 HG1 THR A 15 5.017 0.028 7.876 1.00 53.25 H new ATOM 0 HG21 THR A 15 2.473 2.544 8.290 1.00 22.13 H new ATOM 0 HG22 THR A 15 2.328 2.801 6.534 1.00 22.13 H new ATOM 0 HG23 THR A 15 1.858 1.240 7.247 1.00 22.13 H new ATOM 252 N ILE A 16 6.239 1.026 4.485 1.00 44.11 N ATOM 253 CA ILE A 16 7.646 0.736 4.179 1.00 63.43 C ATOM 254 C ILE A 16 8.499 2.016 4.149 1.00 24.34 C ATOM 255 O ILE A 16 7.985 3.129 4.276 1.00 25.53 O ATOM 256 CB ILE A 16 7.795 0.019 2.809 1.00 40.32 C ATOM 257 CG1 ILE A 16 7.394 0.961 1.659 1.00 42.13 C ATOM 258 CG2 ILE A 16 6.960 -1.265 2.776 1.00 54.22 C ATOM 259 CD1 ILE A 16 7.699 0.407 0.285 1.00 73.04 C ATOM 0 H ILE A 16 5.789 1.660 3.824 1.00 44.11 H new ATOM 0 HA ILE A 16 8.000 0.083 4.976 1.00 63.43 H new ATOM 0 HB ILE A 16 8.842 -0.254 2.677 1.00 40.32 H new ATOM 0 HG12 ILE A 16 6.326 1.170 1.728 1.00 42.13 H new ATOM 0 HG13 ILE A 16 7.914 1.911 1.782 1.00 42.13 H new ATOM 0 HG21 ILE A 16 7.079 -1.751 1.808 1.00 54.22 H new ATOM 0 HG22 ILE A 16 7.297 -1.938 3.564 1.00 54.22 H new ATOM 0 HG23 ILE A 16 5.909 -1.020 2.933 1.00 54.22 H new ATOM 0 HD11 ILE A 16 7.389 1.125 -0.474 1.00 73.04 H new ATOM 0 HD12 ILE A 16 8.770 0.224 0.196 1.00 73.04 H new ATOM 0 HD13 ILE A 16 7.158 -0.528 0.142 1.00 73.04 H new ATOM 271 N GLU A 17 9.807 1.843 3.969 1.00 22.44 N ATOM 272 CA GLU A 17 10.738 2.968 3.840 1.00 62.23 C ATOM 273 C GLU A 17 11.554 2.855 2.543 1.00 53.32 C ATOM 274 O GLU A 17 11.948 1.761 2.142 1.00 72.43 O ATOM 275 CB GLU A 17 11.692 3.013 5.041 1.00 20.34 C ATOM 276 CG GLU A 17 10.992 3.184 6.386 1.00 43.34 C ATOM 277 CD GLU A 17 11.968 3.162 7.551 1.00 14.12 C ATOM 278 OE1 GLU A 17 12.312 2.057 8.025 1.00 74.14 O ATOM 279 OE2 GLU A 17 12.407 4.248 7.989 1.00 52.42 O ATOM 0 H GLU A 17 10.251 0.927 3.908 1.00 22.44 H new ATOM 0 HA GLU A 17 10.152 3.887 3.810 1.00 62.23 H new ATOM 0 HB2 GLU A 17 12.276 2.093 5.062 1.00 20.34 H new ATOM 0 HB3 GLU A 17 12.395 3.834 4.902 1.00 20.34 H new ATOM 0 HG2 GLU A 17 10.445 4.127 6.391 1.00 43.34 H new ATOM 0 HG3 GLU A 17 10.258 2.389 6.515 1.00 43.34 H new ATOM 286 N LYS A 18 11.798 3.989 1.891 1.00 22.02 N ATOM 287 CA LYS A 18 12.591 4.019 0.652 1.00 34.12 C ATOM 288 C LYS A 18 13.670 5.111 0.694 1.00 71.34 C ATOM 289 O LYS A 18 13.744 5.894 1.641 1.00 32.14 O ATOM 290 CB LYS A 18 11.685 4.255 -0.567 1.00 13.01 C ATOM 291 CG LYS A 18 10.667 3.147 -0.825 1.00 22.10 C ATOM 292 CD LYS A 18 9.932 3.378 -2.141 1.00 72.22 C ATOM 293 CE LYS A 18 8.928 2.276 -2.447 1.00 74.55 C ATOM 294 NZ LYS A 18 8.367 2.407 -3.817 1.00 62.11 N ATOM 0 H LYS A 18 11.461 4.902 2.195 1.00 22.02 H new ATOM 0 HA LYS A 18 13.080 3.049 0.564 1.00 34.12 H new ATOM 0 HB2 LYS A 18 11.152 5.196 -0.430 1.00 13.01 H new ATOM 0 HB3 LYS A 18 12.311 4.369 -1.452 1.00 13.01 H new ATOM 0 HG2 LYS A 18 11.173 2.182 -0.851 1.00 22.10 H new ATOM 0 HG3 LYS A 18 9.950 3.109 -0.005 1.00 22.10 H new ATOM 0 HD2 LYS A 18 9.414 4.336 -2.101 1.00 72.22 H new ATOM 0 HD3 LYS A 18 10.657 3.441 -2.953 1.00 72.22 H new ATOM 0 HE2 LYS A 18 9.411 1.305 -2.343 1.00 74.55 H new ATOM 0 HE3 LYS A 18 8.118 2.309 -1.718 1.00 74.55 H new ATOM 0 HZ1 LYS A 18 7.687 1.639 -3.989 1.00 62.11 H new ATOM 0 HZ2 LYS A 18 7.884 3.324 -3.908 1.00 62.11 H new ATOM 0 HZ3 LYS A 18 9.137 2.350 -4.514 1.00 62.11 H new ATOM 308 N GLY A 19 14.498 5.163 -0.348 1.00 35.02 N ATOM 309 CA GLY A 19 15.511 6.208 -0.454 1.00 22.13 C ATOM 310 C GLY A 19 16.905 5.746 -0.043 1.00 65.33 C ATOM 311 O GLY A 19 17.346 4.654 -0.410 1.00 63.55 O ATOM 0 H GLY A 19 14.487 4.500 -1.123 1.00 35.02 H new ATOM 0 HA2 GLY A 19 15.544 6.568 -1.482 1.00 22.13 H new ATOM 0 HA3 GLY A 19 15.218 7.052 0.170 1.00 22.13 H new ATOM 315 N LYS A 20 17.601 6.585 0.715 1.00 65.34 N ATOM 316 CA LYS A 20 18.979 6.309 1.132 1.00 11.54 C ATOM 317 C LYS A 20 19.022 5.497 2.437 1.00 53.31 C ATOM 318 O LYS A 20 18.166 5.667 3.305 1.00 75.41 O ATOM 319 CB LYS A 20 19.726 7.638 1.302 1.00 12.12 C ATOM 320 CG LYS A 20 19.891 8.415 -0.004 1.00 31.51 C ATOM 321 CD LYS A 20 20.260 9.879 0.234 1.00 24.30 C ATOM 322 CE LYS A 20 21.518 10.037 1.082 1.00 13.21 C ATOM 323 NZ LYS A 20 21.869 11.471 1.286 1.00 15.23 N ATOM 0 H LYS A 20 17.233 7.472 1.059 1.00 65.34 H new ATOM 0 HA LYS A 20 19.464 5.709 0.362 1.00 11.54 H new ATOM 0 HB2 LYS A 20 19.189 8.258 2.020 1.00 12.12 H new ATOM 0 HB3 LYS A 20 20.711 7.441 1.725 1.00 12.12 H new ATOM 0 HG2 LYS A 20 20.663 7.942 -0.610 1.00 31.51 H new ATOM 0 HG3 LYS A 20 18.963 8.365 -0.574 1.00 31.51 H new ATOM 0 HD2 LYS A 20 20.409 10.373 -0.726 1.00 24.30 H new ATOM 0 HD3 LYS A 20 19.429 10.384 0.726 1.00 24.30 H new ATOM 0 HE2 LYS A 20 21.367 9.558 2.049 1.00 13.21 H new ATOM 0 HE3 LYS A 20 22.349 9.524 0.599 1.00 13.21 H new ATOM 0 HZ1 LYS A 20 22.729 11.539 1.867 1.00 15.23 H new ATOM 0 HZ2 LYS A 20 22.037 11.922 0.364 1.00 15.23 H new ATOM 0 HZ3 LYS A 20 21.086 11.955 1.770 1.00 15.23 H new ATOM 337 N PRO A 21 20.035 4.613 2.600 1.00 11.44 N ATOM 338 CA PRO A 21 20.165 3.750 3.795 1.00 3.41 C ATOM 339 C PRO A 21 20.125 4.539 5.117 1.00 33.30 C ATOM 340 O PRO A 21 19.664 4.028 6.142 1.00 40.03 O ATOM 341 CB PRO A 21 21.532 3.059 3.605 1.00 21.34 C ATOM 342 CG PRO A 21 22.221 3.826 2.521 1.00 23.24 C ATOM 343 CD PRO A 21 21.127 4.369 1.642 1.00 51.42 C ATOM 0 HA PRO A 21 19.332 3.051 3.873 1.00 3.41 H new ATOM 0 HB2 PRO A 21 22.112 3.077 4.528 1.00 21.34 H new ATOM 0 HB3 PRO A 21 21.407 2.013 3.327 1.00 21.34 H new ATOM 0 HG2 PRO A 21 22.825 4.633 2.936 1.00 23.24 H new ATOM 0 HG3 PRO A 21 22.894 3.183 1.955 1.00 23.24 H new ATOM 0 HD2 PRO A 21 21.432 5.284 1.134 1.00 51.42 H new ATOM 0 HD3 PRO A 21 20.837 3.657 0.870 1.00 51.42 H new ATOM 351 N GLY A 22 20.619 5.775 5.092 1.00 2.43 N ATOM 352 CA GLY A 22 20.534 6.646 6.261 1.00 42.44 C ATOM 353 C GLY A 22 19.339 7.596 6.203 1.00 32.41 C ATOM 354 O GLY A 22 18.640 7.796 7.199 1.00 22.22 O ATOM 0 H GLY A 22 21.078 6.193 4.283 1.00 2.43 H new ATOM 0 HA2 GLY A 22 20.463 6.034 7.160 1.00 42.44 H new ATOM 0 HA3 GLY A 22 21.452 7.228 6.343 1.00 42.44 H new ATOM 358 N GLN A 23 19.102 8.175 5.025 1.00 24.01 N ATOM 359 CA GLN A 23 17.988 9.108 4.817 1.00 72.43 C ATOM 360 C GLN A 23 16.794 8.409 4.145 1.00 12.11 C ATOM 361 O GLN A 23 16.655 8.421 2.920 1.00 52.33 O ATOM 362 CB GLN A 23 18.446 10.302 3.962 1.00 50.14 C ATOM 363 CG GLN A 23 19.660 11.036 4.524 1.00 1.32 C ATOM 364 CD GLN A 23 19.421 11.630 5.905 1.00 31.41 C ATOM 365 OE1 GLN A 23 20.335 11.725 6.719 1.00 32.33 O ATOM 366 NE2 GLN A 23 18.203 12.053 6.178 1.00 21.33 N ATOM 0 H GLN A 23 19.670 8.014 4.193 1.00 24.01 H new ATOM 0 HA GLN A 23 17.666 9.468 5.794 1.00 72.43 H new ATOM 0 HB2 GLN A 23 18.680 9.948 2.958 1.00 50.14 H new ATOM 0 HB3 GLN A 23 17.620 11.006 3.867 1.00 50.14 H new ATOM 0 HG2 GLN A 23 20.502 10.345 4.574 1.00 1.32 H new ATOM 0 HG3 GLN A 23 19.943 11.834 3.837 1.00 1.32 H new ATOM 0 HE21 GLN A 23 17.463 11.961 5.482 1.00 21.33 H new ATOM 0 HE22 GLN A 23 18.000 12.472 7.085 1.00 21.33 H new ATOM 375 N THR A 24 15.955 7.776 4.957 1.00 74.30 N ATOM 376 CA THR A 24 14.771 7.056 4.451 1.00 23.52 C ATOM 377 C THR A 24 13.517 7.943 4.420 1.00 42.01 C ATOM 378 O THR A 24 13.387 8.893 5.197 1.00 23.32 O ATOM 379 CB THR A 24 14.456 5.801 5.301 1.00 11.33 C ATOM 380 OG1 THR A 24 14.155 6.173 6.659 1.00 72.43 O ATOM 381 CG2 THR A 24 15.626 4.822 5.289 1.00 40.35 C ATOM 0 H THR A 24 16.065 7.741 5.970 1.00 74.30 H new ATOM 0 HA THR A 24 15.024 6.759 3.433 1.00 23.52 H new ATOM 0 HB THR A 24 13.587 5.313 4.860 1.00 11.33 H new ATOM 0 HG1 THR A 24 13.554 5.508 7.055 1.00 72.43 H new ATOM 0 HG21 THR A 24 15.377 3.950 5.894 1.00 40.35 H new ATOM 0 HG22 THR A 24 15.827 4.508 4.265 1.00 40.35 H new ATOM 0 HG23 THR A 24 16.511 5.308 5.700 1.00 40.35 H new ATOM 389 N VAL A 25 12.595 7.619 3.508 1.00 13.50 N ATOM 390 CA VAL A 25 11.304 8.318 3.391 1.00 54.43 C ATOM 391 C VAL A 25 10.136 7.329 3.574 1.00 60.31 C ATOM 392 O VAL A 25 10.230 6.169 3.165 1.00 24.22 O ATOM 393 CB VAL A 25 11.171 9.021 2.012 1.00 54.20 C ATOM 394 CG1 VAL A 25 9.847 9.779 1.902 1.00 52.35 C ATOM 395 CG2 VAL A 25 12.352 9.963 1.771 1.00 43.12 C ATOM 0 H VAL A 25 12.719 6.867 2.830 1.00 13.50 H new ATOM 0 HA VAL A 25 11.266 9.074 4.176 1.00 54.43 H new ATOM 0 HB VAL A 25 11.180 8.250 1.242 1.00 54.20 H new ATOM 0 HG11 VAL A 25 9.783 10.260 0.926 1.00 52.35 H new ATOM 0 HG12 VAL A 25 9.018 9.081 2.017 1.00 52.35 H new ATOM 0 HG13 VAL A 25 9.795 10.536 2.684 1.00 52.35 H new ATOM 0 HG21 VAL A 25 12.240 10.446 0.800 1.00 43.12 H new ATOM 0 HG22 VAL A 25 12.377 10.722 2.553 1.00 43.12 H new ATOM 0 HG23 VAL A 25 13.281 9.393 1.788 1.00 43.12 H new ATOM 405 N THR A 26 9.042 7.793 4.179 1.00 20.44 N ATOM 406 CA THR A 26 7.885 6.929 4.484 1.00 4.00 C ATOM 407 C THR A 26 7.005 6.673 3.245 1.00 25.22 C ATOM 408 O THR A 26 6.581 7.610 2.566 1.00 31.33 O ATOM 409 CB THR A 26 7.002 7.552 5.594 1.00 42.13 C ATOM 410 OG1 THR A 26 7.794 7.844 6.756 1.00 45.32 O ATOM 411 CG2 THR A 26 5.858 6.619 5.985 1.00 15.21 C ATOM 0 H THR A 26 8.926 8.763 4.471 1.00 20.44 H new ATOM 0 HA THR A 26 8.298 5.979 4.824 1.00 4.00 H new ATOM 0 HB THR A 26 6.578 8.474 5.197 1.00 42.13 H new ATOM 0 HG1 THR A 26 7.225 8.239 7.449 1.00 45.32 H new ATOM 0 HG21 THR A 26 5.258 7.086 6.766 1.00 15.21 H new ATOM 0 HG22 THR A 26 5.232 6.425 5.114 1.00 15.21 H new ATOM 0 HG23 THR A 26 6.266 5.678 6.355 1.00 15.21 H new ATOM 419 N TRP A 27 6.727 5.397 2.963 1.00 1.23 N ATOM 420 CA TRP A 27 5.854 5.014 1.839 1.00 54.53 C ATOM 421 C TRP A 27 4.794 3.984 2.261 1.00 55.45 C ATOM 422 O TRP A 27 5.006 3.188 3.176 1.00 64.41 O ATOM 423 CB TRP A 27 6.689 4.462 0.671 1.00 33.32 C ATOM 424 CG TRP A 27 7.334 5.532 -0.162 1.00 12.04 C ATOM 425 CD1 TRP A 27 8.480 6.222 0.118 1.00 45.43 C ATOM 426 CD2 TRP A 27 6.862 6.036 -1.418 1.00 34.13 C ATOM 427 NE1 TRP A 27 8.746 7.120 -0.887 1.00 32.31 N ATOM 428 CE2 TRP A 27 7.766 7.025 -1.840 1.00 72.25 C ATOM 429 CE3 TRP A 27 5.758 5.741 -2.225 1.00 13.52 C ATOM 430 CZ2 TRP A 27 7.603 7.724 -3.034 1.00 71.11 C ATOM 431 CZ3 TRP A 27 5.596 6.435 -3.409 1.00 71.01 C ATOM 432 CH2 TRP A 27 6.514 7.416 -3.804 1.00 12.21 C ATOM 0 H TRP A 27 7.092 4.608 3.496 1.00 1.23 H new ATOM 0 HA TRP A 27 5.333 5.914 1.514 1.00 54.53 H new ATOM 0 HB2 TRP A 27 7.463 3.805 1.067 1.00 33.32 H new ATOM 0 HB3 TRP A 27 6.049 3.852 0.033 1.00 33.32 H new ATOM 0 HD1 TRP A 27 9.087 6.082 1.000 1.00 45.43 H new ATOM 0 HE1 TRP A 27 9.544 7.755 -0.919 1.00 32.31 H new ATOM 0 HE3 TRP A 27 5.046 4.985 -1.928 1.00 13.52 H new ATOM 0 HZ2 TRP A 27 8.310 8.481 -3.341 1.00 71.11 H new ATOM 0 HZ3 TRP A 27 4.747 6.217 -4.040 1.00 71.01 H new ATOM 0 HH2 TRP A 27 6.360 7.940 -4.735 1.00 12.21 H new ATOM 443 N TYR A 28 3.651 4.010 1.578 1.00 12.03 N ATOM 444 CA TYR A 28 2.532 3.103 1.870 1.00 42.04 C ATOM 445 C TYR A 28 2.202 2.208 0.663 1.00 10.31 C ATOM 446 O TYR A 28 1.850 2.697 -0.410 1.00 42.34 O ATOM 447 CB TYR A 28 1.286 3.911 2.262 1.00 61.44 C ATOM 448 CG TYR A 28 1.440 4.701 3.549 1.00 11.11 C ATOM 449 CD1 TYR A 28 2.177 5.881 3.586 1.00 42.23 C ATOM 450 CD2 TYR A 28 0.849 4.261 4.728 1.00 43.44 C ATOM 451 CE1 TYR A 28 2.313 6.599 4.757 1.00 33.21 C ATOM 452 CE2 TYR A 28 0.982 4.976 5.901 1.00 51.04 C ATOM 453 CZ TYR A 28 1.715 6.141 5.912 1.00 53.52 C ATOM 454 OH TYR A 28 1.851 6.855 7.082 1.00 43.42 O ATOM 0 H TYR A 28 3.470 4.656 0.809 1.00 12.03 H new ATOM 0 HA TYR A 28 2.833 2.463 2.700 1.00 42.04 H new ATOM 0 HB2 TYR A 28 1.043 4.599 1.453 1.00 61.44 H new ATOM 0 HB3 TYR A 28 0.442 3.229 2.365 1.00 61.44 H new ATOM 0 HD1 TYR A 28 2.650 6.241 2.684 1.00 42.23 H new ATOM 0 HD2 TYR A 28 0.277 3.345 4.726 1.00 43.44 H new ATOM 0 HE1 TYR A 28 2.885 7.515 4.769 1.00 33.21 H new ATOM 0 HE2 TYR A 28 0.513 4.623 6.807 1.00 51.04 H new ATOM 0 HH TYR A 28 1.369 6.398 7.802 1.00 43.42 H new ATOM 464 N GLN A 29 2.319 0.897 0.844 1.00 11.33 N ATOM 465 CA GLN A 29 1.980 -0.067 -0.208 1.00 34.23 C ATOM 466 C GLN A 29 0.594 -0.690 0.018 1.00 32.40 C ATOM 467 O GLN A 29 0.289 -1.179 1.106 1.00 24.33 O ATOM 468 CB GLN A 29 3.029 -1.185 -0.270 1.00 72.24 C ATOM 469 CG GLN A 29 4.414 -0.720 -0.697 1.00 2.11 C ATOM 470 CD GLN A 29 5.367 -1.875 -0.955 1.00 53.02 C ATOM 471 OE1 GLN A 29 5.270 -2.935 -0.338 1.00 5.40 O ATOM 472 NE2 GLN A 29 6.286 -1.687 -1.876 1.00 11.32 N ATOM 0 H GLN A 29 2.647 0.472 1.711 1.00 11.33 H new ATOM 0 HA GLN A 29 1.966 0.479 -1.151 1.00 34.23 H new ATOM 0 HB2 GLN A 29 3.102 -1.654 0.711 1.00 72.24 H new ATOM 0 HB3 GLN A 29 2.686 -1.952 -0.965 1.00 72.24 H new ATOM 0 HG2 GLN A 29 4.328 -0.117 -1.601 1.00 2.11 H new ATOM 0 HG3 GLN A 29 4.831 -0.076 0.077 1.00 2.11 H new ATOM 0 HE21 GLN A 29 6.339 -0.796 -2.369 1.00 11.32 H new ATOM 0 HE22 GLN A 29 6.946 -2.432 -2.098 1.00 11.32 H new ATOM 481 N LEU A 30 -0.236 -0.676 -1.019 1.00 11.43 N ATOM 482 CA LEU A 30 -1.538 -1.343 -0.981 1.00 14.34 C ATOM 483 C LEU A 30 -1.410 -2.804 -1.437 1.00 21.04 C ATOM 484 O LEU A 30 -1.133 -3.077 -2.608 1.00 20.11 O ATOM 485 CB LEU A 30 -2.544 -0.609 -1.877 1.00 54.53 C ATOM 486 CG LEU A 30 -3.940 -1.252 -1.950 1.00 31.41 C ATOM 487 CD1 LEU A 30 -4.624 -1.230 -0.585 1.00 4.02 C ATOM 488 CD2 LEU A 30 -4.805 -0.557 -2.999 1.00 22.24 C ATOM 0 H LEU A 30 -0.031 -0.208 -1.902 1.00 11.43 H new ATOM 0 HA LEU A 30 -1.898 -1.324 0.048 1.00 14.34 H new ATOM 0 HB2 LEU A 30 -2.650 0.414 -1.516 1.00 54.53 H new ATOM 0 HB3 LEU A 30 -2.134 -0.550 -2.885 1.00 54.53 H new ATOM 0 HG LEU A 30 -3.814 -2.293 -2.248 1.00 31.41 H new ATOM 0 HD11 LEU A 30 -5.609 -1.690 -0.664 1.00 4.02 H new ATOM 0 HD12 LEU A 30 -4.021 -1.785 0.133 1.00 4.02 H new ATOM 0 HD13 LEU A 30 -4.731 -0.199 -0.248 1.00 4.02 H new ATOM 0 HD21 LEU A 30 -5.787 -1.029 -3.032 1.00 22.24 H new ATOM 0 HD22 LEU A 30 -4.917 0.496 -2.739 1.00 22.24 H new ATOM 0 HD23 LEU A 30 -4.329 -0.640 -3.976 1.00 22.24 H new ATOM 500 N ARG A 31 -1.603 -3.738 -0.511 1.00 33.54 N ATOM 501 CA ARG A 31 -1.537 -5.171 -0.822 1.00 41.23 C ATOM 502 C ARG A 31 -2.802 -5.885 -0.341 1.00 74.50 C ATOM 503 O ARG A 31 -3.459 -5.435 0.593 1.00 53.03 O ATOM 504 CB ARG A 31 -0.289 -5.806 -0.190 1.00 74.33 C ATOM 505 CG ARG A 31 1.022 -5.206 -0.696 1.00 53.53 C ATOM 506 CD ARG A 31 2.246 -5.932 -0.147 1.00 51.14 C ATOM 507 NE ARG A 31 3.491 -5.309 -0.608 1.00 51.34 N ATOM 508 CZ ARG A 31 4.325 -5.852 -1.457 1.00 30.32 C ATOM 509 NH1 ARG A 31 4.113 -7.044 -1.922 1.00 44.01 N ATOM 510 NH2 ARG A 31 5.383 -5.204 -1.824 1.00 62.32 N ATOM 0 H ARG A 31 -1.808 -3.532 0.467 1.00 33.54 H new ATOM 0 HA ARG A 31 -1.469 -5.282 -1.904 1.00 41.23 H new ATOM 0 HB2 ARG A 31 -0.340 -5.688 0.892 1.00 74.33 H new ATOM 0 HB3 ARG A 31 -0.292 -6.877 -0.395 1.00 74.33 H new ATOM 0 HG2 ARG A 31 1.039 -5.244 -1.785 1.00 53.53 H new ATOM 0 HG3 ARG A 31 1.070 -4.154 -0.413 1.00 53.53 H new ATOM 0 HD2 ARG A 31 2.216 -5.925 0.943 1.00 51.14 H new ATOM 0 HD3 ARG A 31 2.222 -6.976 -0.460 1.00 51.14 H new ATOM 0 HE ARG A 31 3.723 -4.386 -0.240 1.00 51.34 H new ATOM 0 HH11 ARG A 31 3.289 -7.568 -1.626 1.00 44.01 H new ATOM 0 HH12 ARG A 31 4.770 -7.458 -2.584 1.00 44.01 H new ATOM 0 HH21 ARG A 31 5.565 -4.272 -1.451 1.00 62.32 H new ATOM 0 HH22 ARG A 31 6.035 -5.625 -2.486 1.00 62.32 H new ATOM 524 N ALA A 32 -3.141 -6.996 -0.980 1.00 30.45 N ATOM 525 CA ALA A 32 -4.369 -7.726 -0.651 1.00 72.43 C ATOM 526 C ALA A 32 -4.121 -9.231 -0.532 1.00 4.23 C ATOM 527 O ALA A 32 -3.313 -9.791 -1.264 1.00 54.54 O ATOM 528 CB ALA A 32 -5.433 -7.453 -1.707 1.00 22.43 C ATOM 0 H ALA A 32 -2.588 -7.415 -1.728 1.00 30.45 H new ATOM 0 HA ALA A 32 -4.717 -7.372 0.319 1.00 72.43 H new ATOM 0 HB1 ALA A 32 -6.343 -7.999 -1.456 1.00 22.43 H new ATOM 0 HB2 ALA A 32 -5.648 -6.385 -1.740 1.00 22.43 H new ATOM 0 HB3 ALA A 32 -5.071 -7.780 -2.682 1.00 22.43 H new ATOM 534 N ASP A 33 -4.839 -9.881 0.385 1.00 44.51 N ATOM 535 CA ASP A 33 -4.753 -11.340 0.557 1.00 15.51 C ATOM 536 C ASP A 33 -5.218 -12.078 -0.713 1.00 54.12 C ATOM 537 O ASP A 33 -4.951 -13.268 -0.900 1.00 34.32 O ATOM 538 CB ASP A 33 -5.623 -11.775 1.741 1.00 3.12 C ATOM 539 CG ASP A 33 -5.422 -10.895 2.959 1.00 23.22 C ATOM 540 OD1 ASP A 33 -6.118 -9.863 3.068 1.00 62.13 O ATOM 541 OD2 ASP A 33 -4.583 -11.233 3.816 1.00 50.23 O ATOM 0 H ASP A 33 -5.489 -9.423 1.023 1.00 44.51 H new ATOM 0 HA ASP A 33 -3.711 -11.597 0.746 1.00 15.51 H new ATOM 0 HB2 ASP A 33 -6.672 -11.749 1.446 1.00 3.12 H new ATOM 0 HB3 ASP A 33 -5.390 -12.808 2.000 1.00 3.12 H new ATOM 546 N HIS A 34 -5.934 -11.354 -1.574 1.00 70.23 N ATOM 547 CA HIS A 34 -6.511 -11.920 -2.793 1.00 14.15 C ATOM 548 C HIS A 34 -5.968 -11.197 -4.042 1.00 22.44 C ATOM 549 O HIS A 34 -5.999 -9.968 -4.108 1.00 21.44 O ATOM 550 CB HIS A 34 -8.039 -11.799 -2.732 1.00 61.10 C ATOM 551 CG HIS A 34 -8.612 -12.289 -1.435 1.00 62.42 C ATOM 552 ND1 HIS A 34 -8.726 -11.493 -0.314 1.00 11.15 N ATOM 553 CD2 HIS A 34 -9.076 -13.509 -1.073 1.00 23.43 C ATOM 554 CE1 HIS A 34 -9.234 -12.200 0.677 1.00 14.35 C ATOM 555 NE2 HIS A 34 -9.455 -13.424 0.245 1.00 1.32 N ATOM 0 H HIS A 34 -6.130 -10.361 -1.446 1.00 70.23 H new ATOM 0 HA HIS A 34 -6.231 -12.971 -2.864 1.00 14.15 H new ATOM 0 HB2 HIS A 34 -8.322 -10.756 -2.878 1.00 61.10 H new ATOM 0 HB3 HIS A 34 -8.476 -12.366 -3.554 1.00 61.10 H new ATOM 0 HD2 HIS A 34 -9.137 -14.385 -1.702 1.00 23.43 H new ATOM 0 HE1 HIS A 34 -9.435 -11.836 1.674 1.00 14.35 H new ATOM 0 HE2 HIS A 34 -9.845 -14.186 0.799 1.00 1.32 H new ATOM 564 N PRO A 35 -5.456 -11.934 -5.051 1.00 5.51 N ATOM 565 CA PRO A 35 -5.384 -13.410 -5.037 1.00 22.33 C ATOM 566 C PRO A 35 -4.196 -13.954 -4.220 1.00 64.14 C ATOM 567 O PRO A 35 -4.177 -15.127 -3.846 1.00 11.34 O ATOM 568 CB PRO A 35 -5.220 -13.745 -6.523 1.00 71.31 C ATOM 569 CG PRO A 35 -4.460 -12.587 -7.084 1.00 31.42 C ATOM 570 CD PRO A 35 -4.904 -11.370 -6.304 1.00 74.42 C ATOM 0 HA PRO A 35 -6.257 -13.860 -4.564 1.00 22.33 H new ATOM 0 HB2 PRO A 35 -4.678 -14.681 -6.662 1.00 71.31 H new ATOM 0 HB3 PRO A 35 -6.187 -13.861 -7.013 1.00 71.31 H new ATOM 0 HG2 PRO A 35 -3.386 -12.742 -6.984 1.00 31.42 H new ATOM 0 HG3 PRO A 35 -4.667 -12.464 -8.147 1.00 31.42 H new ATOM 0 HD2 PRO A 35 -4.071 -10.696 -6.106 1.00 74.42 H new ATOM 0 HD3 PRO A 35 -5.654 -10.797 -6.849 1.00 74.42 H new ATOM 578 N LYS A 36 -3.212 -13.095 -3.951 1.00 33.11 N ATOM 579 CA LYS A 36 -2.019 -13.478 -3.181 1.00 2.45 C ATOM 580 C LYS A 36 -1.559 -12.325 -2.278 1.00 2.15 C ATOM 581 O LYS A 36 -1.595 -11.167 -2.686 1.00 11.11 O ATOM 582 CB LYS A 36 -0.873 -13.879 -4.119 1.00 14.02 C ATOM 583 CG LYS A 36 -1.180 -15.086 -5.000 1.00 43.34 C ATOM 584 CD LYS A 36 0.034 -15.519 -5.806 1.00 63.12 C ATOM 585 CE LYS A 36 -0.293 -16.675 -6.745 1.00 71.14 C ATOM 586 NZ LYS A 36 -0.729 -17.895 -6.012 1.00 11.22 N ATOM 0 H LYS A 36 -3.215 -12.122 -4.256 1.00 33.11 H new ATOM 0 HA LYS A 36 -2.287 -14.332 -2.559 1.00 2.45 H new ATOM 0 HB2 LYS A 36 -0.627 -13.030 -4.757 1.00 14.02 H new ATOM 0 HB3 LYS A 36 0.012 -14.095 -3.521 1.00 14.02 H new ATOM 0 HG2 LYS A 36 -1.517 -15.914 -4.377 1.00 43.34 H new ATOM 0 HG3 LYS A 36 -1.998 -14.843 -5.678 1.00 43.34 H new ATOM 0 HD2 LYS A 36 0.406 -14.674 -6.385 1.00 63.12 H new ATOM 0 HD3 LYS A 36 0.833 -15.817 -5.128 1.00 63.12 H new ATOM 0 HE2 LYS A 36 -1.079 -16.368 -7.435 1.00 71.14 H new ATOM 0 HE3 LYS A 36 0.585 -16.910 -7.347 1.00 71.14 H new ATOM 0 HZ1 LYS A 36 -0.793 -18.694 -6.675 1.00 11.22 H new ATOM 0 HZ2 LYS A 36 -0.039 -18.118 -5.267 1.00 11.22 H new ATOM 0 HZ3 LYS A 36 -1.661 -17.727 -5.582 1.00 11.22 H new ATOM 600 N PRO A 37 -1.064 -12.628 -1.060 1.00 20.54 N ATOM 601 CA PRO A 37 -0.700 -11.593 -0.071 1.00 3.30 C ATOM 602 C PRO A 37 0.553 -10.797 -0.469 1.00 45.41 C ATOM 603 O PRO A 37 0.911 -9.808 0.173 1.00 0.53 O ATOM 604 CB PRO A 37 -0.452 -12.407 1.207 1.00 72.30 C ATOM 605 CG PRO A 37 -0.037 -13.757 0.722 1.00 31.34 C ATOM 606 CD PRO A 37 -0.790 -13.992 -0.564 1.00 74.11 C ATOM 0 HA PRO A 37 -1.477 -10.835 0.031 1.00 3.30 H new ATOM 0 HB2 PRO A 37 0.324 -11.952 1.822 1.00 72.30 H new ATOM 0 HB3 PRO A 37 -1.351 -12.466 1.820 1.00 72.30 H new ATOM 0 HG2 PRO A 37 1.039 -13.797 0.556 1.00 31.34 H new ATOM 0 HG3 PRO A 37 -0.274 -14.525 1.458 1.00 31.34 H new ATOM 0 HD2 PRO A 37 -0.198 -14.566 -1.276 1.00 74.11 H new ATOM 0 HD3 PRO A 37 -1.711 -14.549 -0.393 1.00 74.11 H new ATOM 614 N ASP A 38 1.232 -11.244 -1.522 1.00 12.14 N ATOM 615 CA ASP A 38 2.387 -10.524 -2.067 1.00 62.34 C ATOM 616 C ASP A 38 1.982 -9.646 -3.265 1.00 41.45 C ATOM 617 O ASP A 38 2.811 -8.936 -3.839 1.00 41.40 O ATOM 618 CB ASP A 38 3.478 -11.520 -2.477 1.00 63.31 C ATOM 619 CG ASP A 38 2.974 -12.545 -3.475 1.00 52.44 C ATOM 620 OD1 ASP A 38 2.277 -13.495 -3.054 1.00 75.41 O ATOM 621 OD2 ASP A 38 3.271 -12.408 -4.680 1.00 2.25 O ATOM 0 H ASP A 38 1.004 -12.105 -2.019 1.00 12.14 H new ATOM 0 HA ASP A 38 2.778 -9.867 -1.290 1.00 62.34 H new ATOM 0 HB2 ASP A 38 4.319 -10.977 -2.910 1.00 63.31 H new ATOM 0 HB3 ASP A 38 3.852 -12.032 -1.590 1.00 63.31 H new ATOM 626 N SER A 39 0.698 -9.687 -3.625 1.00 41.13 N ATOM 627 CA SER A 39 0.178 -8.902 -4.753 1.00 72.33 C ATOM 628 C SER A 39 0.097 -7.409 -4.414 1.00 61.32 C ATOM 629 O SER A 39 -0.801 -6.967 -3.692 1.00 25.41 O ATOM 630 CB SER A 39 -1.210 -9.403 -5.173 1.00 33.43 C ATOM 631 OG SER A 39 -1.770 -8.585 -6.193 1.00 24.43 O ATOM 0 H SER A 39 -0.005 -10.256 -3.152 1.00 41.13 H new ATOM 0 HA SER A 39 0.876 -9.033 -5.580 1.00 72.33 H new ATOM 0 HB2 SER A 39 -1.135 -10.431 -5.529 1.00 33.43 H new ATOM 0 HB3 SER A 39 -1.872 -9.413 -4.307 1.00 33.43 H new ATOM 0 HG SER A 39 -2.653 -8.930 -6.441 1.00 24.43 H new ATOM 637 N LEU A 40 1.042 -6.641 -4.941 1.00 11.41 N ATOM 638 CA LEU A 40 1.055 -5.188 -4.771 1.00 32.14 C ATOM 639 C LEU A 40 0.130 -4.522 -5.803 1.00 1.12 C ATOM 640 O LEU A 40 0.287 -4.720 -7.009 1.00 55.40 O ATOM 641 CB LEU A 40 2.490 -4.656 -4.917 1.00 60.32 C ATOM 642 CG LEU A 40 2.645 -3.128 -4.805 1.00 33.51 C ATOM 643 CD1 LEU A 40 2.129 -2.620 -3.461 1.00 41.42 C ATOM 644 CD2 LEU A 40 4.100 -2.718 -5.016 1.00 74.14 C ATOM 0 H LEU A 40 1.818 -7.002 -5.496 1.00 11.41 H new ATOM 0 HA LEU A 40 0.690 -4.946 -3.773 1.00 32.14 H new ATOM 0 HB2 LEU A 40 3.112 -5.124 -4.154 1.00 60.32 H new ATOM 0 HB3 LEU A 40 2.880 -4.973 -5.884 1.00 60.32 H new ATOM 0 HG LEU A 40 2.042 -2.670 -5.589 1.00 33.51 H new ATOM 0 HD11 LEU A 40 2.251 -1.538 -3.410 1.00 41.42 H new ATOM 0 HD12 LEU A 40 1.073 -2.871 -3.358 1.00 41.42 H new ATOM 0 HD13 LEU A 40 2.694 -3.087 -2.654 1.00 41.42 H new ATOM 0 HD21 LEU A 40 4.188 -1.635 -4.933 1.00 74.14 H new ATOM 0 HD22 LEU A 40 4.725 -3.192 -4.259 1.00 74.14 H new ATOM 0 HD23 LEU A 40 4.427 -3.034 -6.007 1.00 74.14 H new ATOM 656 N ILE A 41 -0.844 -3.757 -5.321 1.00 3.22 N ATOM 657 CA ILE A 41 -1.794 -3.064 -6.201 1.00 21.42 C ATOM 658 C ILE A 41 -1.268 -1.677 -6.614 1.00 43.43 C ATOM 659 O ILE A 41 -1.171 -1.363 -7.802 1.00 71.13 O ATOM 660 CB ILE A 41 -3.175 -2.901 -5.511 1.00 72.04 C ATOM 661 CG1 ILE A 41 -3.700 -4.262 -5.011 1.00 44.52 C ATOM 662 CG2 ILE A 41 -4.182 -2.246 -6.455 1.00 2.23 C ATOM 663 CD1 ILE A 41 -3.888 -5.293 -6.105 1.00 44.30 C ATOM 0 H ILE A 41 -1.001 -3.598 -4.326 1.00 3.22 H new ATOM 0 HA ILE A 41 -1.908 -3.679 -7.094 1.00 21.42 H new ATOM 0 HB ILE A 41 -3.046 -2.248 -4.648 1.00 72.04 H new ATOM 0 HG12 ILE A 41 -3.005 -4.657 -4.270 1.00 44.52 H new ATOM 0 HG13 ILE A 41 -4.653 -4.108 -4.504 1.00 44.52 H new ATOM 0 HG21 ILE A 41 -5.142 -2.143 -5.949 1.00 2.23 H new ATOM 0 HG22 ILE A 41 -3.819 -1.261 -6.748 1.00 2.23 H new ATOM 0 HG23 ILE A 41 -4.305 -2.866 -7.343 1.00 2.23 H new ATOM 0 HD11 ILE A 41 -4.259 -6.221 -5.670 1.00 44.30 H new ATOM 0 HD12 ILE A 41 -4.607 -4.921 -6.836 1.00 44.30 H new ATOM 0 HD13 ILE A 41 -2.934 -5.479 -6.597 1.00 44.30 H new ATOM 675 N SER A 42 -0.916 -0.858 -5.623 1.00 34.32 N ATOM 676 CA SER A 42 -0.430 0.509 -5.872 1.00 64.32 C ATOM 677 C SER A 42 0.365 1.048 -4.674 1.00 11.40 C ATOM 678 O SER A 42 0.186 0.595 -3.543 1.00 20.14 O ATOM 679 CB SER A 42 -1.610 1.448 -6.168 1.00 42.30 C ATOM 680 OG SER A 42 -1.171 2.781 -6.376 1.00 53.00 O ATOM 0 H SER A 42 -0.957 -1.114 -4.636 1.00 34.32 H new ATOM 0 HA SER A 42 0.233 0.471 -6.736 1.00 64.32 H new ATOM 0 HB2 SER A 42 -2.144 1.097 -7.051 1.00 42.30 H new ATOM 0 HB3 SER A 42 -2.316 1.421 -5.338 1.00 42.30 H new ATOM 0 HG SER A 42 -1.943 3.354 -6.563 1.00 53.00 H new ATOM 686 N GLU A 43 1.236 2.023 -4.928 1.00 41.41 N ATOM 687 CA GLU A 43 2.064 2.628 -3.874 1.00 52.40 C ATOM 688 C GLU A 43 1.777 4.130 -3.742 1.00 63.33 C ATOM 689 O GLU A 43 1.609 4.830 -4.739 1.00 35.04 O ATOM 690 CB GLU A 43 3.553 2.415 -4.175 1.00 31.43 C ATOM 691 CG GLU A 43 3.961 0.949 -4.272 1.00 4.32 C ATOM 692 CD GLU A 43 5.452 0.772 -4.516 1.00 65.42 C ATOM 693 OE1 GLU A 43 6.218 0.706 -3.533 1.00 2.13 O ATOM 694 OE2 GLU A 43 5.869 0.714 -5.691 1.00 22.21 O ATOM 0 H GLU A 43 1.390 2.415 -5.857 1.00 41.41 H new ATOM 0 HA GLU A 43 1.813 2.140 -2.932 1.00 52.40 H new ATOM 0 HB2 GLU A 43 3.799 2.913 -5.113 1.00 31.43 H new ATOM 0 HB3 GLU A 43 4.144 2.895 -3.395 1.00 31.43 H new ATOM 0 HG2 GLU A 43 3.684 0.437 -3.351 1.00 4.32 H new ATOM 0 HG3 GLU A 43 3.405 0.474 -5.080 1.00 4.32 H new ATOM 701 N HIS A 44 1.721 4.621 -2.505 1.00 73.35 N ATOM 702 CA HIS A 44 1.447 6.043 -2.242 1.00 30.11 C ATOM 703 C HIS A 44 2.259 6.558 -1.039 1.00 41.32 C ATOM 704 O HIS A 44 2.449 5.842 -0.063 1.00 60.23 O ATOM 705 CB HIS A 44 -0.051 6.259 -1.984 1.00 43.23 C ATOM 706 CG HIS A 44 -0.921 5.908 -3.153 1.00 20.05 C ATOM 707 ND1 HIS A 44 -1.789 4.835 -3.150 1.00 75.52 N ATOM 708 CD2 HIS A 44 -1.064 6.497 -4.364 1.00 75.13 C ATOM 709 CE1 HIS A 44 -2.422 4.780 -4.305 1.00 42.21 C ATOM 710 NE2 HIS A 44 -2.004 5.775 -5.054 1.00 23.14 N ATOM 0 H HIS A 44 1.861 4.059 -1.665 1.00 73.35 H new ATOM 0 HA HIS A 44 1.748 6.606 -3.126 1.00 30.11 H new ATOM 0 HB2 HIS A 44 -0.353 5.660 -1.125 1.00 43.23 H new ATOM 0 HB3 HIS A 44 -0.218 7.303 -1.719 1.00 43.23 H new ATOM 0 HD2 HIS A 44 -0.537 7.370 -4.719 1.00 75.13 H new ATOM 0 HE1 HIS A 44 -3.159 4.043 -4.587 1.00 42.21 H new ATOM 0 HE2 HIS A 44 -2.328 5.979 -6.000 1.00 23.14 H new ATOM 719 N PRO A 45 2.740 7.818 -1.093 1.00 14.32 N ATOM 720 CA PRO A 45 3.528 8.412 0.004 1.00 33.14 C ATOM 721 C PRO A 45 2.673 8.818 1.220 1.00 30.44 C ATOM 722 O PRO A 45 3.201 9.068 2.305 1.00 14.40 O ATOM 723 CB PRO A 45 4.150 9.647 -0.660 1.00 70.14 C ATOM 724 CG PRO A 45 3.165 10.044 -1.709 1.00 14.23 C ATOM 725 CD PRO A 45 2.573 8.757 -2.227 1.00 34.22 C ATOM 0 HA PRO A 45 4.251 7.707 0.414 1.00 33.14 H new ATOM 0 HB2 PRO A 45 4.306 10.449 0.061 1.00 70.14 H new ATOM 0 HB3 PRO A 45 5.122 9.416 -1.096 1.00 70.14 H new ATOM 0 HG2 PRO A 45 2.392 10.691 -1.294 1.00 14.23 H new ATOM 0 HG3 PRO A 45 3.651 10.601 -2.510 1.00 14.23 H new ATOM 0 HD2 PRO A 45 1.524 8.878 -2.497 1.00 34.22 H new ATOM 0 HD3 PRO A 45 3.093 8.406 -3.118 1.00 34.22 H new ATOM 733 N THR A 46 1.352 8.887 1.039 1.00 23.35 N ATOM 734 CA THR A 46 0.439 9.296 2.121 1.00 61.02 C ATOM 735 C THR A 46 -0.533 8.172 2.509 1.00 54.15 C ATOM 736 O THR A 46 -0.933 7.357 1.672 1.00 63.52 O ATOM 737 CB THR A 46 -0.395 10.541 1.734 1.00 71.00 C ATOM 738 OG1 THR A 46 -1.299 10.220 0.671 1.00 41.30 O ATOM 739 CG2 THR A 46 0.503 11.697 1.304 1.00 65.54 C ATOM 0 H THR A 46 0.887 8.667 0.158 1.00 23.35 H new ATOM 0 HA THR A 46 1.080 9.534 2.970 1.00 61.02 H new ATOM 0 HB THR A 46 -0.959 10.849 2.614 1.00 71.00 H new ATOM 0 HG1 THR A 46 -0.811 10.199 -0.178 1.00 41.30 H new ATOM 0 HG21 THR A 46 -0.112 12.557 1.038 1.00 65.54 H new ATOM 0 HG22 THR A 46 1.168 11.966 2.125 1.00 65.54 H new ATOM 0 HG23 THR A 46 1.096 11.395 0.441 1.00 65.54 H new ATOM 747 N ALA A 47 -0.918 8.145 3.784 1.00 34.44 N ATOM 748 CA ALA A 47 -1.844 7.131 4.303 1.00 0.20 C ATOM 749 C ALA A 47 -3.233 7.221 3.644 1.00 2.45 C ATOM 750 O ALA A 47 -3.828 6.202 3.287 1.00 51.22 O ATOM 751 CB ALA A 47 -1.973 7.272 5.815 1.00 3.22 C ATOM 0 H ALA A 47 -0.602 8.817 4.483 1.00 34.44 H new ATOM 0 HA ALA A 47 -1.430 6.153 4.058 1.00 0.20 H new ATOM 0 HB1 ALA A 47 -2.662 6.517 6.193 1.00 3.22 H new ATOM 0 HB2 ALA A 47 -0.995 7.136 6.278 1.00 3.22 H new ATOM 0 HB3 ALA A 47 -2.354 8.264 6.057 1.00 3.22 H new ATOM 757 N GLN A 48 -3.742 8.444 3.475 1.00 34.12 N ATOM 758 CA GLN A 48 -5.075 8.658 2.897 1.00 24.24 C ATOM 759 C GLN A 48 -5.205 8.020 1.504 1.00 42.24 C ATOM 760 O GLN A 48 -6.192 7.338 1.220 1.00 42.21 O ATOM 761 CB GLN A 48 -5.393 10.158 2.828 1.00 52.41 C ATOM 762 CG GLN A 48 -6.756 10.491 2.214 1.00 34.23 C ATOM 763 CD GLN A 48 -7.922 9.792 2.904 1.00 25.15 C ATOM 764 OE1 GLN A 48 -8.489 10.297 3.867 1.00 21.52 O ATOM 765 NE2 GLN A 48 -8.311 8.635 2.399 1.00 32.54 N ATOM 0 H GLN A 48 -3.253 9.302 3.730 1.00 34.12 H new ATOM 0 HA GLN A 48 -5.797 8.169 3.551 1.00 24.24 H new ATOM 0 HB2 GLN A 48 -5.352 10.572 3.836 1.00 52.41 H new ATOM 0 HB3 GLN A 48 -4.616 10.655 2.247 1.00 52.41 H new ATOM 0 HG2 GLN A 48 -6.912 11.569 2.258 1.00 34.23 H new ATOM 0 HG3 GLN A 48 -6.748 10.213 1.160 1.00 34.23 H new ATOM 0 HE21 GLN A 48 -7.821 8.238 1.597 1.00 32.54 H new ATOM 0 HE22 GLN A 48 -9.101 8.139 2.811 1.00 32.54 H new ATOM 774 N GLU A 49 -4.213 8.231 0.639 1.00 71.42 N ATOM 775 CA GLU A 49 -4.227 7.624 -0.699 1.00 75.43 C ATOM 776 C GLU A 49 -4.268 6.089 -0.620 1.00 22.33 C ATOM 777 O GLU A 49 -4.872 5.430 -1.465 1.00 1.42 O ATOM 778 CB GLU A 49 -3.002 8.057 -1.506 1.00 35.24 C ATOM 779 CG GLU A 49 -2.940 9.546 -1.814 1.00 14.41 C ATOM 780 CD GLU A 49 -1.741 9.897 -2.680 1.00 24.42 C ATOM 781 OE1 GLU A 49 -0.621 10.006 -2.136 1.00 42.30 O ATOM 782 OE2 GLU A 49 -1.910 10.040 -3.909 1.00 2.43 O ATOM 0 H GLU A 49 -3.397 8.810 0.834 1.00 71.42 H new ATOM 0 HA GLU A 49 -5.130 7.972 -1.200 1.00 75.43 H new ATOM 0 HB2 GLU A 49 -2.103 7.775 -0.957 1.00 35.24 H new ATOM 0 HB3 GLU A 49 -2.988 7.504 -2.445 1.00 35.24 H new ATOM 0 HG2 GLU A 49 -3.856 9.850 -2.321 1.00 14.41 H new ATOM 0 HG3 GLU A 49 -2.891 10.108 -0.881 1.00 14.41 H new ATOM 789 N ALA A 50 -3.615 5.524 0.395 1.00 24.31 N ATOM 790 CA ALA A 50 -3.612 4.071 0.596 1.00 34.53 C ATOM 791 C ALA A 50 -4.998 3.559 1.017 1.00 73.15 C ATOM 792 O ALA A 50 -5.480 2.546 0.510 1.00 43.55 O ATOM 793 CB ALA A 50 -2.560 3.686 1.629 1.00 13.34 C ATOM 0 H ALA A 50 -3.082 6.046 1.090 1.00 24.31 H new ATOM 0 HA ALA A 50 -3.363 3.599 -0.354 1.00 34.53 H new ATOM 0 HB1 ALA A 50 -2.567 2.605 1.770 1.00 13.34 H new ATOM 0 HB2 ALA A 50 -1.576 4.000 1.281 1.00 13.34 H new ATOM 0 HB3 ALA A 50 -2.783 4.177 2.576 1.00 13.34 H new ATOM 799 N MET A 51 -5.635 4.275 1.941 1.00 32.20 N ATOM 800 CA MET A 51 -6.988 3.927 2.397 1.00 42.24 C ATOM 801 C MET A 51 -8.017 4.080 1.263 1.00 22.31 C ATOM 802 O MET A 51 -8.902 3.235 1.081 1.00 13.34 O ATOM 803 CB MET A 51 -7.393 4.812 3.587 1.00 51.44 C ATOM 804 CG MET A 51 -6.476 4.679 4.797 1.00 72.32 C ATOM 805 SD MET A 51 -6.973 5.737 6.172 1.00 45.34 S ATOM 806 CE MET A 51 -5.691 5.357 7.371 1.00 12.20 C ATOM 0 H MET A 51 -5.240 5.100 2.391 1.00 32.20 H new ATOM 0 HA MET A 51 -6.975 2.883 2.710 1.00 42.24 H new ATOM 0 HB2 MET A 51 -7.405 5.853 3.265 1.00 51.44 H new ATOM 0 HB3 MET A 51 -8.410 4.559 3.885 1.00 51.44 H new ATOM 0 HG2 MET A 51 -6.468 3.641 5.128 1.00 72.32 H new ATOM 0 HG3 MET A 51 -5.456 4.928 4.503 1.00 72.32 H new ATOM 0 HE1 MET A 51 -5.860 5.935 8.280 1.00 12.20 H new ATOM 0 HE2 MET A 51 -5.718 4.293 7.607 1.00 12.20 H new ATOM 0 HE3 MET A 51 -4.716 5.612 6.955 1.00 12.20 H new ATOM 816 N ASP A 52 -7.892 5.168 0.507 1.00 0.34 N ATOM 817 CA ASP A 52 -8.776 5.432 -0.630 1.00 10.32 C ATOM 818 C ASP A 52 -8.604 4.349 -1.712 1.00 43.24 C ATOM 819 O ASP A 52 -9.584 3.788 -2.208 1.00 1.43 O ATOM 820 CB ASP A 52 -8.475 6.823 -1.202 1.00 25.14 C ATOM 821 CG ASP A 52 -9.534 7.296 -2.180 1.00 73.10 C ATOM 822 OD1 ASP A 52 -9.503 6.875 -3.356 1.00 31.54 O ATOM 823 OD2 ASP A 52 -10.407 8.095 -1.779 1.00 15.50 O ATOM 0 H ASP A 52 -7.184 5.886 0.661 1.00 0.34 H new ATOM 0 HA ASP A 52 -9.811 5.405 -0.291 1.00 10.32 H new ATOM 0 HB2 ASP A 52 -8.397 7.539 -0.384 1.00 25.14 H new ATOM 0 HB3 ASP A 52 -7.507 6.804 -1.702 1.00 25.14 H new ATOM 828 N ALA A 53 -7.347 4.052 -2.059 1.00 64.10 N ATOM 829 CA ALA A 53 -7.032 2.993 -3.025 1.00 45.20 C ATOM 830 C ALA A 53 -7.582 1.633 -2.562 1.00 41.20 C ATOM 831 O ALA A 53 -8.086 0.847 -3.368 1.00 31.34 O ATOM 832 CB ALA A 53 -5.524 2.918 -3.249 1.00 31.23 C ATOM 0 H ALA A 53 -6.529 4.532 -1.684 1.00 64.10 H new ATOM 0 HA ALA A 53 -7.516 3.239 -3.970 1.00 45.20 H new ATOM 0 HB1 ALA A 53 -5.302 2.129 -3.967 1.00 31.23 H new ATOM 0 HB2 ALA A 53 -5.166 3.872 -3.635 1.00 31.23 H new ATOM 0 HB3 ALA A 53 -5.026 2.699 -2.304 1.00 31.23 H new ATOM 838 N LYS A 54 -7.485 1.368 -1.255 1.00 24.53 N ATOM 839 CA LYS A 54 -8.075 0.166 -0.655 1.00 72.13 C ATOM 840 C LYS A 54 -9.576 0.078 -0.977 1.00 12.43 C ATOM 841 O LYS A 54 -10.079 -0.979 -1.362 1.00 41.22 O ATOM 842 CB LYS A 54 -7.827 0.173 0.867 1.00 11.12 C ATOM 843 CG LYS A 54 -8.582 -0.897 1.656 1.00 53.33 C ATOM 844 CD LYS A 54 -8.126 -0.937 3.119 1.00 61.43 C ATOM 845 CE LYS A 54 -9.151 -1.599 4.041 1.00 22.11 C ATOM 846 NZ LYS A 54 -9.474 -2.995 3.648 1.00 61.43 N ATOM 0 H LYS A 54 -7.002 1.972 -0.590 1.00 24.53 H new ATOM 0 HA LYS A 54 -7.599 -0.718 -1.080 1.00 72.13 H new ATOM 0 HB2 LYS A 54 -6.759 0.047 1.045 1.00 11.12 H new ATOM 0 HB3 LYS A 54 -8.102 1.152 1.259 1.00 11.12 H new ATOM 0 HG2 LYS A 54 -9.652 -0.696 1.612 1.00 53.33 H new ATOM 0 HG3 LYS A 54 -8.421 -1.872 1.196 1.00 53.33 H new ATOM 0 HD2 LYS A 54 -7.182 -1.477 3.186 1.00 61.43 H new ATOM 0 HD3 LYS A 54 -7.937 0.080 3.464 1.00 61.43 H new ATOM 0 HE2 LYS A 54 -8.769 -1.595 5.062 1.00 22.11 H new ATOM 0 HE3 LYS A 54 -10.066 -1.007 4.041 1.00 22.11 H new ATOM 0 HZ1 LYS A 54 -9.677 -3.557 4.499 1.00 61.43 H new ATOM 0 HZ2 LYS A 54 -10.307 -2.996 3.025 1.00 61.43 H new ATOM 0 HZ3 LYS A 54 -8.664 -3.410 3.144 1.00 61.43 H new ATOM 860 N LYS A 55 -10.285 1.202 -0.852 1.00 3.13 N ATOM 861 CA LYS A 55 -11.701 1.255 -1.235 1.00 52.24 C ATOM 862 C LYS A 55 -11.891 0.994 -2.738 1.00 32.10 C ATOM 863 O LYS A 55 -12.803 0.283 -3.131 1.00 24.00 O ATOM 864 CB LYS A 55 -12.325 2.603 -0.859 1.00 11.50 C ATOM 865 CG LYS A 55 -12.645 2.742 0.626 1.00 72.00 C ATOM 866 CD LYS A 55 -13.365 4.052 0.936 1.00 45.33 C ATOM 867 CE LYS A 55 -14.621 4.232 0.088 1.00 42.44 C ATOM 868 NZ LYS A 55 -15.595 3.121 0.268 1.00 64.12 N ATOM 0 H LYS A 55 -9.909 2.080 -0.493 1.00 3.13 H new ATOM 0 HA LYS A 55 -12.210 0.465 -0.682 1.00 52.24 H new ATOM 0 HB2 LYS A 55 -11.643 3.402 -1.150 1.00 11.50 H new ATOM 0 HB3 LYS A 55 -13.241 2.741 -1.433 1.00 11.50 H new ATOM 0 HG2 LYS A 55 -13.265 1.904 0.943 1.00 72.00 H new ATOM 0 HG3 LYS A 55 -11.721 2.691 1.202 1.00 72.00 H new ATOM 0 HD2 LYS A 55 -13.635 4.076 1.992 1.00 45.33 H new ATOM 0 HD3 LYS A 55 -12.687 4.888 0.761 1.00 45.33 H new ATOM 0 HE2 LYS A 55 -15.099 5.176 0.349 1.00 42.44 H new ATOM 0 HE3 LYS A 55 -14.339 4.297 -0.963 1.00 42.44 H new ATOM 0 HZ1 LYS A 55 -16.541 3.514 0.445 1.00 64.12 H new ATOM 0 HZ2 LYS A 55 -15.618 2.537 -0.592 1.00 64.12 H new ATOM 0 HZ3 LYS A 55 -15.307 2.535 1.077 1.00 64.12 H new ATOM 882 N ARG A 56 -11.025 1.568 -3.576 1.00 11.15 N ATOM 883 CA ARG A 56 -11.081 1.323 -5.029 1.00 0.31 C ATOM 884 C ARG A 56 -10.989 -0.178 -5.360 1.00 63.15 C ATOM 885 O ARG A 56 -11.577 -0.643 -6.335 1.00 54.52 O ATOM 886 CB ARG A 56 -9.964 2.097 -5.758 1.00 11.41 C ATOM 887 CG ARG A 56 -10.340 3.518 -6.192 1.00 43.34 C ATOM 888 CD ARG A 56 -10.737 4.419 -5.024 1.00 42.25 C ATOM 889 NE ARG A 56 -12.057 4.091 -4.477 1.00 63.45 N ATOM 890 CZ ARG A 56 -12.722 4.859 -3.659 1.00 53.41 C ATOM 891 NH1 ARG A 56 -12.225 5.982 -3.255 1.00 73.10 N ATOM 892 NH2 ARG A 56 -13.883 4.493 -3.231 1.00 64.32 N ATOM 0 H ARG A 56 -10.281 2.201 -3.283 1.00 11.15 H new ATOM 0 HA ARG A 56 -12.048 1.684 -5.379 1.00 0.31 H new ATOM 0 HB2 ARG A 56 -9.093 2.151 -5.104 1.00 11.41 H new ATOM 0 HB3 ARG A 56 -9.666 1.530 -6.640 1.00 11.41 H new ATOM 0 HG2 ARG A 56 -9.496 3.966 -6.717 1.00 43.34 H new ATOM 0 HG3 ARG A 56 -11.166 3.468 -6.901 1.00 43.34 H new ATOM 0 HD2 ARG A 56 -9.990 4.333 -4.235 1.00 42.25 H new ATOM 0 HD3 ARG A 56 -10.734 5.458 -5.355 1.00 42.25 H new ATOM 0 HE ARG A 56 -12.482 3.206 -4.754 1.00 63.45 H new ATOM 0 HH11 ARG A 56 -11.303 6.276 -3.576 1.00 73.10 H new ATOM 0 HH12 ARG A 56 -12.755 6.574 -2.615 1.00 73.10 H new ATOM 0 HH21 ARG A 56 -14.280 3.603 -3.532 1.00 64.32 H new ATOM 0 HH22 ARG A 56 -14.403 5.093 -2.591 1.00 64.32 H new ATOM 906 N TYR A 57 -10.248 -0.925 -4.547 1.00 1.41 N ATOM 907 CA TYR A 57 -10.122 -2.378 -4.725 1.00 45.31 C ATOM 908 C TYR A 57 -11.366 -3.131 -4.207 1.00 35.30 C ATOM 909 O TYR A 57 -11.793 -4.126 -4.800 1.00 42.13 O ATOM 910 CB TYR A 57 -8.865 -2.889 -4.001 1.00 63.40 C ATOM 911 CG TYR A 57 -8.737 -4.408 -3.980 1.00 50.43 C ATOM 912 CD1 TYR A 57 -8.175 -5.096 -5.051 1.00 62.11 C ATOM 913 CD2 TYR A 57 -9.185 -5.149 -2.889 1.00 34.10 C ATOM 914 CE1 TYR A 57 -8.064 -6.476 -5.032 1.00 51.54 C ATOM 915 CE2 TYR A 57 -9.075 -6.524 -2.865 1.00 34.10 C ATOM 916 CZ TYR A 57 -8.516 -7.185 -3.936 1.00 35.22 C ATOM 917 OH TYR A 57 -8.409 -8.557 -3.912 1.00 42.24 O ATOM 0 H TYR A 57 -9.723 -0.553 -3.756 1.00 1.41 H new ATOM 0 HA TYR A 57 -10.036 -2.573 -5.794 1.00 45.31 H new ATOM 0 HB2 TYR A 57 -7.983 -2.467 -4.483 1.00 63.40 H new ATOM 0 HB3 TYR A 57 -8.874 -2.521 -2.975 1.00 63.40 H new ATOM 0 HD1 TYR A 57 -7.820 -4.545 -5.910 1.00 62.11 H new ATOM 0 HD2 TYR A 57 -9.627 -4.638 -2.046 1.00 34.10 H new ATOM 0 HE1 TYR A 57 -7.626 -6.996 -5.871 1.00 51.54 H new ATOM 0 HE2 TYR A 57 -9.426 -7.080 -2.009 1.00 34.10 H new ATOM 0 HH TYR A 57 -7.465 -8.813 -3.981 1.00 42.24 H new ATOM 927 N GLU A 58 -11.936 -2.659 -3.101 1.00 21.12 N ATOM 928 CA GLU A 58 -13.024 -3.381 -2.420 1.00 11.12 C ATOM 929 C GLU A 58 -14.427 -2.943 -2.889 1.00 72.32 C ATOM 930 O GLU A 58 -15.390 -3.703 -2.763 1.00 23.34 O ATOM 931 CB GLU A 58 -12.880 -3.202 -0.904 1.00 32.50 C ATOM 932 CG GLU A 58 -11.506 -3.625 -0.386 1.00 60.14 C ATOM 933 CD GLU A 58 -11.330 -3.415 1.109 1.00 2.04 C ATOM 934 OE1 GLU A 58 -11.560 -2.288 1.590 1.00 44.15 O ATOM 935 OE2 GLU A 58 -10.929 -4.369 1.808 1.00 61.11 O ATOM 0 H GLU A 58 -11.668 -1.783 -2.653 1.00 21.12 H new ATOM 0 HA GLU A 58 -12.933 -4.435 -2.683 1.00 11.12 H new ATOM 0 HB2 GLU A 58 -13.054 -2.157 -0.648 1.00 32.50 H new ATOM 0 HB3 GLU A 58 -13.649 -3.786 -0.399 1.00 32.50 H new ATOM 0 HG2 GLU A 58 -11.348 -4.678 -0.618 1.00 60.14 H new ATOM 0 HG3 GLU A 58 -10.738 -3.063 -0.917 1.00 60.14 H new ATOM 942 N ASP A 59 -14.538 -1.736 -3.437 1.00 3.21 N ATOM 943 CA ASP A 59 -15.821 -1.221 -3.939 1.00 51.42 C ATOM 944 C ASP A 59 -16.195 -1.863 -5.291 1.00 73.12 C ATOM 945 O ASP A 59 -15.323 -2.294 -6.052 1.00 20.10 O ATOM 946 CB ASP A 59 -15.772 0.312 -4.080 1.00 24.23 C ATOM 947 CG ASP A 59 -15.785 1.042 -2.743 1.00 62.45 C ATOM 948 OD1 ASP A 59 -16.324 0.489 -1.760 1.00 33.23 O ATOM 949 OD2 ASP A 59 -15.294 2.192 -2.681 1.00 64.21 O ATOM 0 H ASP A 59 -13.756 -1.090 -3.548 1.00 3.21 H new ATOM 0 HA ASP A 59 -16.589 -1.487 -3.212 1.00 51.42 H new ATOM 0 HB2 ASP A 59 -14.873 0.591 -4.629 1.00 24.23 H new ATOM 0 HB3 ASP A 59 -16.624 0.642 -4.675 1.00 24.23 H new