USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 445 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 CYS SG : rot 150:sc= -2.65 USER MOD Set 1.2: A 34 CYS SG : rot 166:sc= -2.7 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -0.673 K(o=-7.9,f=-11) USER MOD Set 1.4: A 59 CYS SG : rot -156:sc= -1.9 USER MOD Set 2.1: A 18 HIS :FLIP no HD1:sc= -2.86 F(o=-1.6!,f=-0.86) USER MOD Set 2.2: A 48 CYS SG : rot -124:sc= 0.99 USER MOD Set 2.3: A 50 ASN :FLIP amide:sc= 1.08 F(o=-5.2,f=-0.86) USER MOD Set 2.4: A 51 CYS SG : rot -50:sc= -0.0999 USER MOD Set 2.5: A 68 CYS SG : rot -172:sc= 0.0201 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 157:sc= -0.0722 (180deg=-0.471) USER MOD Single : A 27 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0404) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl -179:sc= 0 (180deg=-0.00646) USER MOD Single : A 41 ASN : amide:sc= -4.08! C(o=-4.1!,f=-13!) USER MOD Single : A 42 ASN : amide:sc= -0.468 K(o=-0.47,f=-3!) USER MOD Single : A 43 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.134) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 178:sc= 1.12 (180deg=1.11) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -10.2! C(o=-10!,f=-9.8!) USER MOD Single : A 58 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 60 GLN : amide:sc= -0.332 X(o=-0.33,f=-0.76) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.974 4.840 7.562 1.00 0.00 N ATOM 193 CA LYS A 16 -5.098 4.099 8.124 1.00 0.00 C ATOM 194 C LYS A 16 -5.536 2.980 7.185 1.00 0.00 C ATOM 195 O LYS A 16 -6.154 3.215 6.146 1.00 0.00 O ATOM 196 CB LYS A 16 -6.272 5.042 8.394 1.00 0.00 C ATOM 197 CG LYS A 16 -7.553 4.322 8.781 1.00 0.00 C ATOM 198 CD LYS A 16 -7.431 3.661 10.144 1.00 0.00 C ATOM 199 CE LYS A 16 -8.567 2.680 10.391 1.00 0.00 C ATOM 200 NZ LYS A 16 -8.866 2.533 11.843 1.00 0.00 N ATOM 0 HA LYS A 16 -4.774 3.653 9.064 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.997 5.732 9.192 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.457 5.643 7.503 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.381 5.031 8.792 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.789 3.568 8.030 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.477 3.139 10.212 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.433 4.425 10.922 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -9.461 3.020 9.869 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -8.305 1.708 9.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -9.646 1.856 11.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.021 2.184 12.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -9.141 3.456 12.236 1.00 0.00 H new ATOM 214 N PRO A 17 -5.210 1.733 7.556 1.00 0.00 N ATOM 215 CA PRO A 17 -5.562 0.553 6.761 1.00 0.00 C ATOM 216 C PRO A 17 -7.060 0.270 6.775 1.00 0.00 C ATOM 217 O PRO A 17 -7.711 0.372 7.815 1.00 0.00 O ATOM 218 CB PRO A 17 -4.797 -0.580 7.450 1.00 0.00 C ATOM 219 CG PRO A 17 -4.617 -0.116 8.854 1.00 0.00 C ATOM 220 CD PRO A 17 -4.473 1.379 8.781 1.00 0.00 C ATOM 0 HA PRO A 17 -5.307 0.680 5.709 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.355 -1.516 7.411 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.837 -0.761 6.967 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.471 -0.396 9.470 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.736 -0.571 9.305 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.896 1.867 9.659 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.427 1.680 8.722 1.00 0.00 H new ATOM 228 N HIS A 18 -7.601 -0.085 5.614 1.00 0.00 N ATOM 229 CA HIS A 18 -9.024 -0.384 5.494 1.00 0.00 C ATOM 230 C HIS A 18 -9.466 -1.368 6.573 1.00 0.00 C ATOM 231 O HIS A 18 -8.682 -2.200 7.029 1.00 0.00 O ATOM 232 CB HIS A 18 -9.331 -0.956 4.109 1.00 0.00 C ATOM 233 CG HIS A 18 -8.967 -0.035 2.986 1.00 0.00 C ATOM 234 ND1 HIS A 18 -7.835 0.060 2.251 1.00 0.00 N flip ATOM 235 CD2 HIS A 18 -9.818 0.937 2.504 1.00 0.00 C flip ATOM 236 CE1 HIS A 18 -8.021 1.076 1.346 1.00 0.00 C flip ATOM 237 NE2 HIS A 18 -9.226 1.588 1.519 1.00 0.00 N flip ATOM 0 H HIS A 18 -7.076 -0.173 4.744 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.578 0.545 5.626 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.793 -1.896 3.986 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.394 -1.187 4.048 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -10.813 1.135 2.874 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -7.299 1.403 0.612 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.631 2.356 0.983 1.00 0.00 H new ATOM 245 N LYS A 19 -10.727 -1.265 6.979 1.00 0.00 N ATOM 246 CA LYS A 19 -11.275 -2.145 8.005 1.00 0.00 C ATOM 247 C LYS A 19 -12.549 -2.826 7.514 1.00 0.00 C ATOM 248 O LYS A 19 -13.657 -2.380 7.812 1.00 0.00 O ATOM 249 CB LYS A 19 -11.566 -1.355 9.282 1.00 0.00 C ATOM 250 CG LYS A 19 -10.348 -0.647 9.850 1.00 0.00 C ATOM 251 CD LYS A 19 -9.651 -1.493 10.902 1.00 0.00 C ATOM 252 CE LYS A 19 -8.580 -2.379 10.284 1.00 0.00 C ATOM 253 NZ LYS A 19 -7.975 -3.299 11.287 1.00 0.00 N ATOM 0 H LYS A 19 -11.389 -0.581 6.613 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.534 -2.914 8.222 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -12.341 -0.617 9.074 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.966 -2.033 10.036 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.650 -0.419 9.044 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.650 0.304 10.288 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.199 -0.844 11.652 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.385 -2.113 11.417 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.015 -2.962 9.472 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.800 -1.755 9.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.250 -3.886 10.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.538 -2.743 12.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.714 -3.912 11.686 1.00 0.00 H new ATOM 267 N PHE A 20 -12.384 -3.908 6.761 1.00 0.00 N ATOM 268 CA PHE A 20 -13.521 -4.651 6.230 1.00 0.00 C ATOM 269 C PHE A 20 -13.984 -5.717 7.218 1.00 0.00 C ATOM 270 O PHE A 20 -13.250 -6.093 8.132 1.00 0.00 O ATOM 271 CB PHE A 20 -13.154 -5.301 4.894 1.00 0.00 C ATOM 272 CG PHE A 20 -12.191 -4.488 4.077 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.649 -3.492 3.229 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.827 -4.721 4.155 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.766 -2.743 2.476 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.939 -3.974 3.405 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.409 -2.985 2.563 1.00 0.00 C ATOM 0 H PHE A 20 -11.474 -4.290 6.505 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.340 -3.949 6.071 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.719 -6.282 5.084 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.064 -5.462 4.315 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.709 -3.299 3.156 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.454 -5.495 4.809 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -12.136 -1.969 1.820 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.878 -4.163 3.477 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.717 -2.402 1.974 1.00 0.00 H new ATOM 287 N LYS A 21 -15.207 -6.201 7.027 1.00 0.00 N ATOM 288 CA LYS A 21 -15.769 -7.226 7.899 1.00 0.00 C ATOM 289 C LYS A 21 -16.669 -8.174 7.114 1.00 0.00 C ATOM 290 O LYS A 21 -17.363 -7.760 6.185 1.00 0.00 O ATOM 291 CB LYS A 21 -16.562 -6.577 9.036 1.00 0.00 C ATOM 292 CG LYS A 21 -15.741 -6.335 10.290 1.00 0.00 C ATOM 293 CD LYS A 21 -15.808 -7.521 11.238 1.00 0.00 C ATOM 294 CE LYS A 21 -14.704 -8.527 10.952 1.00 0.00 C ATOM 295 NZ LYS A 21 -14.646 -9.597 11.986 1.00 0.00 N ATOM 0 H LYS A 21 -15.828 -5.900 6.276 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.945 -7.802 8.321 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -16.967 -5.627 8.688 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.411 -7.214 9.285 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.703 -6.146 10.016 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -16.105 -5.441 10.797 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.725 -7.171 12.267 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -16.779 -8.008 11.145 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.868 -8.977 9.973 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.745 -8.011 10.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -13.881 -10.262 11.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -14.464 -9.171 12.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -15.552 -10.107 12.009 1.00 0.00 H new ATOM 309 N ASP A 22 -16.654 -9.447 7.494 1.00 0.00 N ATOM 310 CA ASP A 22 -17.470 -10.454 6.826 1.00 0.00 C ATOM 311 C ASP A 22 -18.944 -10.059 6.845 1.00 0.00 C ATOM 312 O ASP A 22 -19.613 -10.168 7.873 1.00 0.00 O ATOM 313 CB ASP A 22 -17.287 -11.817 7.497 1.00 0.00 C ATOM 314 CG ASP A 22 -17.632 -11.787 8.973 1.00 0.00 C ATOM 315 OD1 ASP A 22 -16.827 -11.246 9.760 1.00 0.00 O ATOM 316 OD2 ASP A 22 -18.707 -12.304 9.341 1.00 0.00 O ATOM 0 H ASP A 22 -16.086 -9.806 8.261 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.143 -10.521 5.788 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.915 -12.553 6.995 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -16.254 -12.143 7.375 1.00 0.00 H new ATOM 321 N HIS A 23 -19.442 -9.598 5.703 1.00 0.00 N ATOM 322 CA HIS A 23 -20.837 -9.185 5.588 1.00 0.00 C ATOM 323 C HIS A 23 -21.421 -9.612 4.245 1.00 0.00 C ATOM 324 O HIS A 23 -20.707 -9.701 3.246 1.00 0.00 O ATOM 325 CB HIS A 23 -20.957 -7.670 5.751 1.00 0.00 C ATOM 326 CG HIS A 23 -22.284 -7.228 6.286 1.00 0.00 C ATOM 327 ND1 HIS A 23 -22.557 -7.128 7.634 1.00 0.00 N ATOM 328 CD2 HIS A 23 -23.418 -6.858 5.646 1.00 0.00 C ATOM 329 CE1 HIS A 23 -23.801 -6.717 7.800 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.346 -6.545 6.609 1.00 0.00 N ATOM 0 H HIS A 23 -18.901 -9.501 4.844 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.402 -9.674 6.382 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.170 -7.322 6.420 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.787 -7.194 4.785 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -23.566 -6.817 4.577 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -24.290 -6.550 8.748 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -25.300 -6.231 6.433 1.00 0.00 H new ATOM 338 N PHE A 24 -22.723 -9.877 4.230 1.00 0.00 N ATOM 339 CA PHE A 24 -23.403 -10.296 3.010 1.00 0.00 C ATOM 340 C PHE A 24 -24.058 -9.106 2.315 1.00 0.00 C ATOM 341 O PHE A 24 -24.678 -8.261 2.959 1.00 0.00 O ATOM 342 CB PHE A 24 -24.458 -11.358 3.328 1.00 0.00 C ATOM 343 CG PHE A 24 -23.874 -12.695 3.687 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.301 -12.904 4.931 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.897 -13.742 2.780 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.763 -14.133 5.264 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.361 -14.973 3.107 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.792 -15.168 4.351 1.00 0.00 C ATOM 0 H PHE A 24 -23.328 -9.809 5.048 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.658 -10.722 2.338 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.077 -11.008 4.154 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.114 -11.477 2.466 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.274 -12.097 5.649 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -24.339 -13.594 1.806 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -22.320 -14.283 6.238 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -23.387 -15.781 2.391 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.371 -16.128 4.609 1.00 0.00 H new ATOM 358 N PHE A 25 -23.914 -9.047 0.995 1.00 0.00 N ATOM 359 CA PHE A 25 -24.489 -7.960 0.211 1.00 0.00 C ATOM 360 C PHE A 25 -25.802 -8.391 -0.436 1.00 0.00 C ATOM 361 O PHE A 25 -25.809 -9.124 -1.425 1.00 0.00 O ATOM 362 CB PHE A 25 -23.503 -7.502 -0.866 1.00 0.00 C ATOM 363 CG PHE A 25 -22.118 -7.248 -0.342 1.00 0.00 C ATOM 364 CD1 PHE A 25 -21.768 -6.002 0.153 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.167 -8.255 -0.344 1.00 0.00 C ATOM 366 CE1 PHE A 25 -20.495 -5.766 0.635 1.00 0.00 C ATOM 367 CE2 PHE A 25 -19.892 -8.025 0.137 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.556 -6.779 0.628 1.00 0.00 C ATOM 0 H PHE A 25 -23.404 -9.739 0.446 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.692 -7.128 0.885 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.454 -8.260 -1.648 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.881 -6.590 -1.329 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -22.498 -5.207 0.162 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -21.425 -9.232 -0.726 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -20.234 -4.790 1.017 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -19.160 -8.819 0.129 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.561 -6.597 1.006 1.00 0.00 H new ATOM 378 N LYS A 26 -26.912 -7.932 0.130 1.00 0.00 N ATOM 379 CA LYS A 26 -28.232 -8.268 -0.389 1.00 0.00 C ATOM 380 C LYS A 26 -28.266 -8.144 -1.909 1.00 0.00 C ATOM 381 O LYS A 26 -29.076 -8.788 -2.577 1.00 0.00 O ATOM 382 CB LYS A 26 -29.295 -7.357 0.231 1.00 0.00 C ATOM 383 CG LYS A 26 -29.489 -7.578 1.721 1.00 0.00 C ATOM 384 CD LYS A 26 -30.168 -6.387 2.377 1.00 0.00 C ATOM 385 CE LYS A 26 -31.674 -6.416 2.163 1.00 0.00 C ATOM 386 NZ LYS A 26 -32.310 -7.574 2.849 1.00 0.00 N ATOM 0 H LYS A 26 -26.924 -7.325 0.950 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.448 -9.302 -0.120 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -29.016 -6.317 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -30.244 -7.520 -0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -30.088 -8.474 1.882 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -28.522 -7.752 2.193 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -29.951 -6.386 3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -29.759 -5.463 1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -32.111 -5.489 2.534 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -31.888 -6.464 1.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -33.315 -7.367 3.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -32.227 -8.420 2.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -31.833 -7.744 3.757 1.00 0.00 H new ATOM 400 N LYS A 27 -27.382 -7.313 -2.450 1.00 0.00 N ATOM 401 CA LYS A 27 -27.308 -7.106 -3.892 1.00 0.00 C ATOM 402 C LYS A 27 -25.878 -7.280 -4.394 1.00 0.00 C ATOM 403 O LYS A 27 -24.909 -7.087 -3.660 1.00 0.00 O ATOM 404 CB LYS A 27 -27.821 -5.711 -4.254 1.00 0.00 C ATOM 405 CG LYS A 27 -26.804 -4.608 -4.013 1.00 0.00 C ATOM 406 CD LYS A 27 -26.940 -4.020 -2.619 1.00 0.00 C ATOM 407 CE LYS A 27 -28.026 -2.955 -2.566 1.00 0.00 C ATOM 408 NZ LYS A 27 -27.580 -1.678 -3.188 1.00 0.00 N ATOM 0 H LYS A 27 -26.706 -6.771 -1.911 1.00 0.00 H new ATOM 0 HA LYS A 27 -27.937 -7.854 -4.374 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -28.113 -5.701 -5.304 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.718 -5.500 -3.672 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -25.797 -5.005 -4.145 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -26.936 -3.821 -4.755 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -27.173 -4.814 -1.909 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -25.988 -3.586 -2.312 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -28.916 -3.318 -3.080 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -28.308 -2.775 -1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -28.266 -0.928 -2.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -26.648 -1.415 -2.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -27.514 -1.798 -4.219 1.00 0.00 H new ATOM 422 N PRO A 28 -25.741 -7.653 -5.675 1.00 0.00 N ATOM 423 CA PRO A 28 -24.433 -7.859 -6.304 1.00 0.00 C ATOM 424 C PRO A 28 -23.672 -6.553 -6.501 1.00 0.00 C ATOM 425 O PRO A 28 -24.064 -5.709 -7.307 1.00 0.00 O ATOM 426 CB PRO A 28 -24.785 -8.483 -7.657 1.00 0.00 C ATOM 427 CG PRO A 28 -26.169 -8.012 -7.943 1.00 0.00 C ATOM 428 CD PRO A 28 -26.853 -7.902 -6.609 1.00 0.00 C ATOM 0 HA PRO A 28 -23.779 -8.478 -5.691 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.090 -8.163 -8.433 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -24.738 -9.571 -7.615 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.156 -7.050 -8.455 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.693 -8.712 -8.594 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.579 -7.089 -6.595 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.392 -8.815 -6.357 1.00 0.00 H new ATOM 436 N LYS A 29 -22.582 -6.391 -5.759 1.00 0.00 N ATOM 437 CA LYS A 29 -21.763 -5.188 -5.853 1.00 0.00 C ATOM 438 C LYS A 29 -20.535 -5.432 -6.724 1.00 0.00 C ATOM 439 O LYS A 29 -20.190 -6.575 -7.022 1.00 0.00 O ATOM 440 CB LYS A 29 -21.330 -4.732 -4.458 1.00 0.00 C ATOM 441 CG LYS A 29 -21.216 -3.224 -4.320 1.00 0.00 C ATOM 442 CD LYS A 29 -22.506 -2.613 -3.798 1.00 0.00 C ATOM 443 CE LYS A 29 -22.237 -1.362 -2.976 1.00 0.00 C ATOM 444 NZ LYS A 29 -23.444 -0.495 -2.875 1.00 0.00 N ATOM 0 H LYS A 29 -22.245 -7.078 -5.085 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.364 -4.404 -6.315 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -22.047 -5.102 -3.725 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.367 -5.184 -4.219 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.397 -2.980 -3.643 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.971 -2.787 -5.288 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -23.158 -2.366 -4.636 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -23.035 -3.344 -3.187 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -21.910 -1.648 -1.976 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -21.422 -0.798 -3.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -23.220 0.347 -2.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -23.741 -0.201 -3.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -24.215 -1.025 -2.420 1.00 0.00 H new ATOM 458 N PHE A 30 -19.879 -4.350 -7.130 1.00 0.00 N ATOM 459 CA PHE A 30 -18.689 -4.446 -7.967 1.00 0.00 C ATOM 460 C PHE A 30 -17.431 -4.134 -7.162 1.00 0.00 C ATOM 461 O PHE A 30 -17.407 -3.194 -6.366 1.00 0.00 O ATOM 462 CB PHE A 30 -18.797 -3.490 -9.157 1.00 0.00 C ATOM 463 CG PHE A 30 -19.637 -4.025 -10.281 1.00 0.00 C ATOM 464 CD1 PHE A 30 -21.020 -4.011 -10.198 1.00 0.00 C ATOM 465 CD2 PHE A 30 -19.043 -4.542 -11.421 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.795 -4.503 -11.231 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.813 -5.036 -12.458 1.00 0.00 C ATOM 468 CZ PHE A 30 -21.191 -5.016 -12.363 1.00 0.00 C ATOM 0 H PHE A 30 -20.152 -3.396 -6.893 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.618 -5.469 -8.337 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.220 -2.545 -8.816 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.796 -3.275 -9.532 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.498 -3.611 -9.316 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -17.966 -4.559 -11.501 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.872 -4.487 -11.154 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -19.338 -5.437 -13.341 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.795 -5.400 -13.172 1.00 0.00 H new ATOM 478 N CYS A 31 -16.387 -4.928 -7.374 1.00 0.00 N ATOM 479 CA CYS A 31 -15.125 -4.739 -6.669 1.00 0.00 C ATOM 480 C CYS A 31 -14.409 -3.485 -7.163 1.00 0.00 C ATOM 481 O CYS A 31 -14.741 -2.942 -8.217 1.00 0.00 O ATOM 482 CB CYS A 31 -14.225 -5.961 -6.855 1.00 0.00 C ATOM 483 SG CYS A 31 -14.593 -7.336 -5.718 1.00 0.00 S ATOM 0 H CYS A 31 -16.390 -5.710 -8.029 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.344 -4.617 -5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.321 -6.317 -7.881 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.187 -5.658 -6.718 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.298 -8.465 -6.292 1.00 0.00 H new ATOM 488 N ASP A 32 -13.425 -3.032 -6.394 1.00 0.00 N ATOM 489 CA ASP A 32 -12.660 -1.843 -6.753 1.00 0.00 C ATOM 490 C ASP A 32 -11.251 -2.219 -7.202 1.00 0.00 C ATOM 491 O ASP A 32 -10.551 -1.418 -7.822 1.00 0.00 O ATOM 492 CB ASP A 32 -12.591 -0.878 -5.569 1.00 0.00 C ATOM 493 CG ASP A 32 -12.315 0.549 -6.001 1.00 0.00 C ATOM 494 OD1 ASP A 32 -11.762 0.738 -7.104 1.00 0.00 O ATOM 495 OD2 ASP A 32 -12.652 1.477 -5.235 1.00 0.00 O ATOM 0 H ASP A 32 -13.138 -3.470 -5.518 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.167 -1.351 -7.583 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.532 -0.913 -5.020 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.810 -1.205 -4.883 1.00 0.00 H new ATOM 500 N VAL A 33 -10.840 -3.442 -6.883 1.00 0.00 N ATOM 501 CA VAL A 33 -9.515 -3.924 -7.253 1.00 0.00 C ATOM 502 C VAL A 33 -9.578 -4.807 -8.495 1.00 0.00 C ATOM 503 O VAL A 33 -8.825 -4.610 -9.449 1.00 0.00 O ATOM 504 CB VAL A 33 -8.866 -4.719 -6.104 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.429 -5.078 -6.448 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.931 -3.929 -4.807 1.00 0.00 C ATOM 0 H VAL A 33 -11.406 -4.117 -6.369 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.907 -3.045 -7.466 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.423 -5.646 -5.966 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.987 -5.639 -5.625 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.412 -5.687 -7.352 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.856 -4.166 -6.614 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.468 -4.506 -4.006 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.399 -2.985 -4.929 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.972 -3.729 -4.555 1.00 0.00 H new ATOM 516 N CYS A 34 -10.482 -5.780 -8.477 1.00 0.00 N ATOM 517 CA CYS A 34 -10.645 -6.694 -9.601 1.00 0.00 C ATOM 518 C CYS A 34 -11.713 -6.186 -10.565 1.00 0.00 C ATOM 519 O CYS A 34 -11.598 -6.352 -11.779 1.00 0.00 O ATOM 520 CB CYS A 34 -11.018 -8.091 -9.100 1.00 0.00 C ATOM 521 SG CYS A 34 -12.766 -8.267 -8.621 1.00 0.00 S ATOM 0 H CYS A 34 -11.114 -5.956 -7.696 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.695 -6.748 -10.134 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.791 -8.818 -9.880 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.391 -8.337 -8.243 1.00 0.00 H new ATOM 0 HG CYS A 34 -13.058 -9.528 -8.499 1.00 0.00 H new ATOM 526 N ALA A 35 -12.751 -5.565 -10.015 1.00 0.00 N ATOM 527 CA ALA A 35 -13.838 -5.030 -10.826 1.00 0.00 C ATOM 528 C ALA A 35 -14.729 -6.148 -11.356 1.00 0.00 C ATOM 529 O ALA A 35 -15.112 -6.147 -12.526 1.00 0.00 O ATOM 530 CB ALA A 35 -13.282 -4.204 -11.977 1.00 0.00 C ATOM 0 H ALA A 35 -12.862 -5.420 -9.012 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.447 -4.385 -10.193 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.105 -3.811 -12.574 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.694 -3.376 -11.580 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.648 -4.832 -12.603 1.00 0.00 H new ATOM 536 N ARG A 36 -15.054 -7.101 -10.489 1.00 0.00 N ATOM 537 CA ARG A 36 -15.898 -8.227 -10.872 1.00 0.00 C ATOM 538 C ARG A 36 -17.095 -8.352 -9.934 1.00 0.00 C ATOM 539 O ARG A 36 -16.941 -8.360 -8.713 1.00 0.00 O ATOM 540 CB ARG A 36 -15.089 -9.525 -10.860 1.00 0.00 C ATOM 541 CG ARG A 36 -13.940 -9.536 -11.855 1.00 0.00 C ATOM 542 CD ARG A 36 -14.406 -9.957 -13.240 1.00 0.00 C ATOM 543 NE ARG A 36 -13.288 -10.313 -14.109 1.00 0.00 N ATOM 544 CZ ARG A 36 -12.629 -11.463 -14.025 1.00 0.00 C ATOM 545 NH1 ARG A 36 -12.975 -12.365 -13.117 1.00 0.00 N ATOM 546 NH2 ARG A 36 -11.622 -11.714 -14.852 1.00 0.00 N ATOM 0 H ARG A 36 -14.746 -7.116 -9.517 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.267 -8.046 -11.882 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.692 -9.686 -9.858 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.755 -10.360 -11.078 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.493 -8.543 -11.907 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.164 -10.218 -11.508 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -15.082 -10.808 -13.152 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.974 -9.145 -13.694 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.997 -9.642 -14.820 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -13.749 -12.177 -12.480 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -12.467 -13.247 -13.055 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -11.353 -11.023 -15.553 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -11.116 -12.598 -14.787 1.00 0.00 H new ATOM 560 N MET A 37 -18.287 -8.448 -10.513 1.00 0.00 N ATOM 561 CA MET A 37 -19.510 -8.573 -9.729 1.00 0.00 C ATOM 562 C MET A 37 -19.369 -9.665 -8.673 1.00 0.00 C ATOM 563 O MET A 37 -19.131 -10.829 -8.999 1.00 0.00 O ATOM 564 CB MET A 37 -20.698 -8.881 -10.643 1.00 0.00 C ATOM 565 CG MET A 37 -22.048 -8.650 -9.983 1.00 0.00 C ATOM 566 SD MET A 37 -23.327 -9.754 -10.613 1.00 0.00 S ATOM 567 CE MET A 37 -23.460 -9.185 -12.306 1.00 0.00 C ATOM 0 H MET A 37 -18.432 -8.442 -11.523 1.00 0.00 H new ATOM 0 HA MET A 37 -19.687 -7.624 -9.223 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.629 -8.261 -11.537 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.635 -9.919 -10.970 1.00 0.00 H new ATOM 0 HG2 MET A 37 -21.950 -8.790 -8.906 1.00 0.00 H new ATOM 0 HG3 MET A 37 -22.354 -7.616 -10.143 1.00 0.00 H new ATOM 0 HE1 MET A 37 -24.227 -9.761 -12.824 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.731 -8.129 -12.315 1.00 0.00 H new ATOM 0 HE3 MET A 37 -22.503 -9.318 -12.811 1.00 0.00 H new ATOM 577 N ILE A 38 -19.517 -9.283 -7.409 1.00 0.00 N ATOM 578 CA ILE A 38 -19.407 -10.230 -6.307 1.00 0.00 C ATOM 579 C ILE A 38 -20.711 -10.997 -6.109 1.00 0.00 C ATOM 580 O ILE A 38 -21.610 -10.541 -5.402 1.00 0.00 O ATOM 581 CB ILE A 38 -19.036 -9.522 -4.991 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.799 -8.644 -5.190 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.796 -10.543 -3.890 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.608 -7.613 -4.101 1.00 0.00 C ATOM 0 H ILE A 38 -19.713 -8.324 -7.123 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.613 -10.929 -6.570 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.867 -8.883 -4.692 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.915 -9.280 -5.235 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.875 -8.135 -6.151 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.535 -10.027 -2.966 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.701 -11.130 -3.734 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -17.980 -11.205 -4.179 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.712 -7.027 -4.308 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.474 -6.952 -4.069 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.499 -8.115 -3.140 1.00 0.00 H new ATOM 596 N VAL A 39 -20.805 -12.165 -6.736 1.00 0.00 N ATOM 597 CA VAL A 39 -21.997 -12.997 -6.627 1.00 0.00 C ATOM 598 C VAL A 39 -21.661 -14.365 -6.043 1.00 0.00 C ATOM 599 O VAL A 39 -22.507 -15.014 -5.426 1.00 0.00 O ATOM 600 CB VAL A 39 -22.676 -13.188 -7.996 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.724 -13.858 -8.975 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.956 -13.997 -7.847 1.00 0.00 C ATOM 0 H VAL A 39 -20.070 -12.556 -7.325 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.684 -12.479 -5.959 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.937 -12.207 -8.393 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.221 -13.985 -9.937 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.838 -13.237 -9.104 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.430 -14.833 -8.587 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.423 -14.122 -8.824 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.721 -14.976 -7.429 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.642 -13.473 -7.182 1.00 0.00 H new ATOM 612 N LEU A 40 -20.421 -14.798 -6.241 1.00 0.00 N ATOM 613 CA LEU A 40 -19.971 -16.089 -5.734 1.00 0.00 C ATOM 614 C LEU A 40 -20.189 -16.188 -4.228 1.00 0.00 C ATOM 615 O LEU A 40 -20.443 -15.187 -3.560 1.00 0.00 O ATOM 616 CB LEU A 40 -18.492 -16.301 -6.062 1.00 0.00 C ATOM 617 CG LEU A 40 -18.078 -16.017 -7.506 1.00 0.00 C ATOM 618 CD1 LEU A 40 -17.596 -14.582 -7.651 1.00 0.00 C ATOM 619 CD2 LEU A 40 -16.998 -16.992 -7.953 1.00 0.00 C ATOM 0 H LEU A 40 -19.709 -14.274 -6.749 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.559 -16.867 -6.220 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.900 -15.666 -5.404 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.233 -17.333 -5.827 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.949 -16.152 -8.147 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -17.306 -14.398 -8.685 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -18.398 -13.899 -7.373 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.738 -14.419 -6.999 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -16.716 -16.775 -8.983 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -16.125 -16.889 -7.308 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -17.379 -18.011 -7.888 1.00 0.00 H new ATOM 631 N ASN A 41 -20.085 -17.403 -3.698 1.00 0.00 N ATOM 632 CA ASN A 41 -20.269 -17.633 -2.270 1.00 0.00 C ATOM 633 C ASN A 41 -21.419 -16.791 -1.727 1.00 0.00 C ATOM 634 O ASN A 41 -21.301 -16.165 -0.675 1.00 0.00 O ATOM 635 CB ASN A 41 -18.981 -17.308 -1.510 1.00 0.00 C ATOM 636 CG ASN A 41 -18.253 -16.112 -2.092 1.00 0.00 C ATOM 637 OD1 ASN A 41 -18.691 -14.971 -1.942 1.00 0.00 O ATOM 638 ND2 ASN A 41 -17.135 -16.368 -2.761 1.00 0.00 N ATOM 0 H ASN A 41 -19.874 -18.243 -4.237 1.00 0.00 H new ATOM 0 HA ASN A 41 -20.513 -18.685 -2.125 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -19.219 -17.112 -0.465 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -18.322 -18.176 -1.529 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -16.602 -15.603 -3.175 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -16.809 -17.329 -2.861 1.00 0.00 H new ATOM 645 N ASN A 42 -22.532 -16.782 -2.454 1.00 0.00 N ATOM 646 CA ASN A 42 -23.705 -16.017 -2.045 1.00 0.00 C ATOM 647 C ASN A 42 -23.336 -14.564 -1.764 1.00 0.00 C ATOM 648 O ASN A 42 -23.612 -14.040 -0.684 1.00 0.00 O ATOM 649 CB ASN A 42 -24.341 -16.644 -0.803 1.00 0.00 C ATOM 650 CG ASN A 42 -24.809 -18.066 -1.047 1.00 0.00 C ATOM 651 OD1 ASN A 42 -24.138 -18.844 -1.725 1.00 0.00 O ATOM 652 ND2 ASN A 42 -25.966 -18.411 -0.494 1.00 0.00 N ATOM 0 H ASN A 42 -22.646 -17.295 -3.328 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.425 -16.038 -2.863 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.619 -16.637 0.014 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.188 -16.035 -0.485 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -26.332 -19.354 -0.624 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -26.489 -17.733 0.060 1.00 0.00 H new ATOM 659 N LYS A 43 -22.711 -13.918 -2.742 1.00 0.00 N ATOM 660 CA LYS A 43 -22.305 -12.525 -2.602 1.00 0.00 C ATOM 661 C LYS A 43 -21.590 -12.297 -1.274 1.00 0.00 C ATOM 662 O LYS A 43 -21.919 -11.373 -0.530 1.00 0.00 O ATOM 663 CB LYS A 43 -23.524 -11.604 -2.701 1.00 0.00 C ATOM 664 CG LYS A 43 -24.207 -11.643 -4.057 1.00 0.00 C ATOM 665 CD LYS A 43 -25.695 -11.359 -3.940 1.00 0.00 C ATOM 666 CE LYS A 43 -26.503 -12.645 -3.851 1.00 0.00 C ATOM 667 NZ LYS A 43 -26.679 -13.094 -2.442 1.00 0.00 N ATOM 0 H LYS A 43 -22.474 -14.337 -3.641 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.614 -12.292 -3.412 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.244 -11.885 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.214 -10.581 -2.489 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.747 -10.909 -4.719 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.057 -12.622 -4.513 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -25.882 -10.749 -3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -26.025 -10.780 -4.802 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -27.481 -12.492 -4.308 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.003 -13.428 -4.422 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -27.370 -13.870 -2.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -25.767 -13.426 -2.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -27.022 -12.300 -1.865 1.00 0.00 H new ATOM 681 N PHE A 44 -20.608 -13.144 -0.984 1.00 0.00 N ATOM 682 CA PHE A 44 -19.845 -13.035 0.254 1.00 0.00 C ATOM 683 C PHE A 44 -18.472 -12.420 -0.005 1.00 0.00 C ATOM 684 O PHE A 44 -17.635 -13.010 -0.687 1.00 0.00 O ATOM 685 CB PHE A 44 -19.686 -14.411 0.903 1.00 0.00 C ATOM 686 CG PHE A 44 -18.537 -14.490 1.867 1.00 0.00 C ATOM 687 CD1 PHE A 44 -18.650 -13.966 3.145 1.00 0.00 C ATOM 688 CD2 PHE A 44 -17.343 -15.087 1.496 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.595 -14.037 4.035 1.00 0.00 C ATOM 690 CE2 PHE A 44 -16.285 -15.162 2.382 1.00 0.00 C ATOM 691 CZ PHE A 44 -16.411 -14.635 3.652 1.00 0.00 C ATOM 0 H PHE A 44 -20.322 -13.913 -1.589 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.394 -12.382 0.933 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -20.607 -14.665 1.427 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.547 -15.158 0.122 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -19.574 -13.496 3.449 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -17.238 -15.498 0.503 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -17.697 -13.625 5.028 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -15.360 -15.632 2.081 1.00 0.00 H new ATOM 0 HZ PHE A 44 -15.584 -14.691 4.345 1.00 0.00 H new ATOM 701 N GLY A 45 -18.250 -11.230 0.544 1.00 0.00 N ATOM 702 CA GLY A 45 -16.979 -10.554 0.361 1.00 0.00 C ATOM 703 C GLY A 45 -16.543 -9.795 1.598 1.00 0.00 C ATOM 704 O GLY A 45 -16.745 -10.255 2.722 1.00 0.00 O ATOM 0 H GLY A 45 -18.928 -10.722 1.112 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.215 -11.287 0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -17.056 -9.862 -0.478 1.00 0.00 H new ATOM 708 N LEU A 46 -15.941 -8.628 1.392 1.00 0.00 N ATOM 709 CA LEU A 46 -15.472 -7.803 2.500 1.00 0.00 C ATOM 710 C LEU A 46 -15.881 -6.347 2.305 1.00 0.00 C ATOM 711 O LEU A 46 -15.488 -5.707 1.330 1.00 0.00 O ATOM 712 CB LEU A 46 -13.952 -7.905 2.631 1.00 0.00 C ATOM 713 CG LEU A 46 -13.408 -9.251 3.112 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.900 -9.316 2.922 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.773 -9.482 4.571 1.00 0.00 C ATOM 0 H LEU A 46 -15.766 -8.232 0.468 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.934 -8.172 3.416 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.508 -7.682 1.661 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.614 -7.132 3.321 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.864 -10.040 2.514 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.531 -10.281 3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.661 -9.195 1.865 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.426 -8.518 3.495 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.378 -10.444 4.897 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.345 -8.688 5.183 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.858 -9.479 4.680 1.00 0.00 H new ATOM 727 N ARG A 47 -16.670 -5.828 3.241 1.00 0.00 N ATOM 728 CA ARG A 47 -17.131 -4.447 3.172 1.00 0.00 C ATOM 729 C ARG A 47 -16.411 -3.582 4.203 1.00 0.00 C ATOM 730 O ARG A 47 -16.411 -3.889 5.395 1.00 0.00 O ATOM 731 CB ARG A 47 -18.642 -4.379 3.400 1.00 0.00 C ATOM 732 CG ARG A 47 -19.212 -2.974 3.294 1.00 0.00 C ATOM 733 CD ARG A 47 -20.541 -2.855 4.022 1.00 0.00 C ATOM 734 NE ARG A 47 -21.196 -1.576 3.761 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.486 -1.353 3.983 1.00 0.00 C ATOM 736 NH1 ARG A 47 -23.256 -2.317 4.468 1.00 0.00 N ATOM 737 NH2 ARG A 47 -23.009 -0.162 3.720 1.00 0.00 N ATOM 0 H ARG A 47 -17.003 -6.344 4.056 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.903 -4.063 2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.140 -5.020 2.672 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.870 -4.781 4.387 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.502 -2.260 3.712 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -19.346 -2.713 2.244 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -21.198 -3.668 3.713 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -20.378 -2.967 5.094 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.632 -0.813 3.388 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -22.858 -3.234 4.672 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -24.247 -2.142 4.637 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.420 0.583 3.347 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -24.000 0.009 3.891 1.00 0.00 H new ATOM 751 N CYS A 48 -15.798 -2.500 3.735 1.00 0.00 N ATOM 752 CA CYS A 48 -15.073 -1.590 4.614 1.00 0.00 C ATOM 753 C CYS A 48 -16.022 -0.917 5.601 1.00 0.00 C ATOM 754 O CYS A 48 -17.237 -1.109 5.542 1.00 0.00 O ATOM 755 CB CYS A 48 -14.339 -0.530 3.791 1.00 0.00 C ATOM 756 SG CYS A 48 -12.835 0.119 4.589 1.00 0.00 S ATOM 0 H CYS A 48 -15.789 -2.232 2.751 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.344 -2.172 5.177 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -14.070 -0.957 2.825 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -15.020 0.298 3.595 1.00 0.00 H new ATOM 0 HG CYS A 48 -12.919 1.413 4.686 1.00 0.00 H new ATOM 761 N LYS A 49 -15.459 -0.126 6.508 1.00 0.00 N ATOM 762 CA LYS A 49 -16.253 0.579 7.508 1.00 0.00 C ATOM 763 C LYS A 49 -16.349 2.065 7.178 1.00 0.00 C ATOM 764 O LYS A 49 -17.342 2.717 7.495 1.00 0.00 O ATOM 765 CB LYS A 49 -15.642 0.392 8.899 1.00 0.00 C ATOM 766 CG LYS A 49 -16.254 1.292 9.958 1.00 0.00 C ATOM 767 CD LYS A 49 -17.505 0.674 10.560 1.00 0.00 C ATOM 768 CE LYS A 49 -18.117 1.576 11.620 1.00 0.00 C ATOM 769 NZ LYS A 49 -19.476 1.117 12.022 1.00 0.00 N ATOM 0 H LYS A 49 -14.455 0.043 6.571 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.258 0.158 7.500 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -15.764 -0.648 9.203 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -14.571 0.585 8.845 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -15.524 1.477 10.746 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -16.500 2.258 9.518 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -18.236 0.488 9.773 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -17.259 -0.292 11.001 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -17.468 1.600 12.495 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -18.176 2.596 11.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -19.859 1.758 12.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -20.103 1.118 11.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -19.417 0.154 12.409 1.00 0.00 H new ATOM 783 N ASN A 50 -15.310 2.593 6.539 1.00 0.00 N ATOM 784 CA ASN A 50 -15.278 4.002 6.166 1.00 0.00 C ATOM 785 C ASN A 50 -15.690 4.188 4.708 1.00 0.00 C ATOM 786 O ASN A 50 -16.766 4.711 4.417 1.00 0.00 O ATOM 787 CB ASN A 50 -13.879 4.579 6.390 1.00 0.00 C ATOM 788 CG ASN A 50 -13.160 3.917 7.550 1.00 0.00 C ATOM 789 OD1 ASN A 50 -12.608 2.734 7.306 1.00 0.00 O flip ATOM 790 ND2 ASN A 50 -13.102 4.464 8.651 1.00 0.00 N flip ATOM 0 H ASN A 50 -14.479 2.066 6.269 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.989 4.536 6.797 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -13.288 4.456 5.482 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.956 5.650 6.577 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -13.541 5.374 8.792 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.615 4.008 9.422 1.00 0.00 H new ATOM 797 N CYS A 51 -14.826 3.756 3.796 1.00 0.00 N ATOM 798 CA CYS A 51 -15.098 3.874 2.368 1.00 0.00 C ATOM 799 C CYS A 51 -16.133 2.844 1.925 1.00 0.00 C ATOM 800 O CYS A 51 -16.503 2.784 0.752 1.00 0.00 O ATOM 801 CB CYS A 51 -13.808 3.695 1.566 1.00 0.00 C ATOM 802 SG CYS A 51 -13.152 1.996 1.581 1.00 0.00 S ATOM 0 H CYS A 51 -13.931 3.321 4.020 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.499 4.870 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -13.990 3.993 0.534 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.049 4.369 1.963 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.083 1.568 2.807 1.00 0.00 H new ATOM 807 N LYS A 52 -16.597 2.034 2.871 1.00 0.00 N ATOM 808 CA LYS A 52 -17.590 1.007 2.580 1.00 0.00 C ATOM 809 C LYS A 52 -17.385 0.432 1.182 1.00 0.00 C ATOM 810 O LYS A 52 -18.320 0.363 0.384 1.00 0.00 O ATOM 811 CB LYS A 52 -19.002 1.584 2.704 1.00 0.00 C ATOM 812 CG LYS A 52 -19.487 1.704 4.138 1.00 0.00 C ATOM 813 CD LYS A 52 -19.113 3.046 4.744 1.00 0.00 C ATOM 814 CE LYS A 52 -20.025 3.407 5.906 1.00 0.00 C ATOM 815 NZ LYS A 52 -20.030 2.351 6.956 1.00 0.00 N ATOM 0 H LYS A 52 -16.301 2.069 3.846 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.468 0.203 3.306 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -19.025 2.569 2.238 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.694 0.952 2.147 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -20.569 1.579 4.168 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -19.057 0.901 4.737 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -18.079 3.016 5.088 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -19.172 3.821 3.979 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -19.700 4.352 6.342 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -21.040 3.558 5.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -20.637 2.650 7.746 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -20.396 1.464 6.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -19.061 2.201 7.302 1.00 0.00 H new ATOM 829 N THR A 53 -16.155 0.019 0.892 1.00 0.00 N ATOM 830 CA THR A 53 -15.828 -0.551 -0.409 1.00 0.00 C ATOM 831 C THR A 53 -16.041 -2.060 -0.418 1.00 0.00 C ATOM 832 O THR A 53 -15.866 -2.727 0.600 1.00 0.00 O ATOM 833 CB THR A 53 -14.370 -0.248 -0.804 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.191 -0.453 -2.210 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.405 -1.132 -0.030 1.00 0.00 C ATOM 0 H THR A 53 -15.369 0.069 1.540 1.00 0.00 H new ATOM 0 HA THR A 53 -16.498 -0.088 -1.134 1.00 0.00 H new ATOM 0 HB THR A 53 -14.159 0.793 -0.560 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.262 -0.257 -2.454 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.382 -0.900 -0.326 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.524 -0.952 1.038 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.617 -2.179 -0.247 1.00 0.00 H new ATOM 843 N ASN A 54 -16.421 -2.592 -1.575 1.00 0.00 N ATOM 844 CA ASN A 54 -16.659 -4.024 -1.717 1.00 0.00 C ATOM 845 C ASN A 54 -15.478 -4.707 -2.402 1.00 0.00 C ATOM 846 O ASN A 54 -15.042 -4.286 -3.473 1.00 0.00 O ATOM 847 CB ASN A 54 -17.940 -4.274 -2.515 1.00 0.00 C ATOM 848 CG ASN A 54 -19.161 -3.666 -1.853 1.00 0.00 C ATOM 849 OD1 ASN A 54 -20.034 -4.381 -1.361 1.00 0.00 O ATOM 850 ND2 ASN A 54 -19.228 -2.340 -1.838 1.00 0.00 N ATOM 0 H ASN A 54 -16.571 -2.053 -2.428 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.773 -4.448 -0.719 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.828 -3.858 -3.516 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.089 -5.348 -2.630 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -20.026 -1.875 -1.406 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -18.481 -1.787 -2.258 1.00 0.00 H new ATOM 857 N ILE A 55 -14.967 -5.761 -1.776 1.00 0.00 N ATOM 858 CA ILE A 55 -13.839 -6.503 -2.326 1.00 0.00 C ATOM 859 C ILE A 55 -13.891 -7.970 -1.912 1.00 0.00 C ATOM 860 O ILE A 55 -14.317 -8.299 -0.804 1.00 0.00 O ATOM 861 CB ILE A 55 -12.496 -5.901 -1.874 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.404 -5.891 -0.346 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.333 -4.493 -2.428 1.00 0.00 C ATOM 864 CD1 ILE A 55 -11.052 -5.461 0.175 1.00 0.00 C ATOM 0 H ILE A 55 -15.316 -6.121 -0.888 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.913 -6.432 -3.411 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.688 -6.520 -2.264 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.167 -5.222 0.051 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.628 -6.889 0.030 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.379 -4.081 -2.100 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.359 -4.525 -3.517 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.145 -3.863 -2.064 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.060 -5.478 1.265 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.286 -6.144 -0.193 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.833 -4.451 -0.171 1.00 0.00 H new ATOM 876 N HIS A 56 -13.453 -8.848 -2.809 1.00 0.00 N ATOM 877 CA HIS A 56 -13.447 -10.281 -2.536 1.00 0.00 C ATOM 878 C HIS A 56 -12.467 -10.616 -1.415 1.00 0.00 C ATOM 879 O HIS A 56 -11.649 -9.785 -1.025 1.00 0.00 O ATOM 880 CB HIS A 56 -13.081 -11.060 -3.799 1.00 0.00 C ATOM 881 CG HIS A 56 -14.209 -11.179 -4.777 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.164 -10.644 -6.048 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.418 -11.777 -4.666 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.297 -10.907 -6.675 1.00 0.00 C ATOM 885 NE2 HIS A 56 -16.075 -11.594 -5.858 1.00 0.00 N ATOM 0 H HIS A 56 -13.098 -8.593 -3.730 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.449 -10.570 -2.218 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.238 -10.570 -4.287 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.749 -12.059 -3.516 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.379 -10.126 -6.442 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.796 -12.301 -3.801 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.545 -10.611 -7.684 1.00 0.00 H new ATOM 893 N GLU A 57 -12.558 -11.839 -0.903 1.00 0.00 N ATOM 894 CA GLU A 57 -11.681 -12.283 0.174 1.00 0.00 C ATOM 895 C GLU A 57 -10.223 -12.283 -0.278 1.00 0.00 C ATOM 896 O GLU A 57 -9.310 -12.433 0.535 1.00 0.00 O ATOM 897 CB GLU A 57 -12.080 -13.683 0.643 1.00 0.00 C ATOM 898 CG GLU A 57 -11.422 -14.099 1.948 1.00 0.00 C ATOM 899 CD GLU A 57 -11.260 -15.602 2.068 1.00 0.00 C ATOM 900 OE1 GLU A 57 -11.191 -16.277 1.019 1.00 0.00 O ATOM 901 OE2 GLU A 57 -11.202 -16.103 3.210 1.00 0.00 O ATOM 0 H GLU A 57 -13.230 -12.540 -1.216 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.787 -11.586 1.005 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -13.163 -13.722 0.763 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.819 -14.404 -0.131 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.443 -13.625 2.024 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -12.019 -13.734 2.784 1.00 0.00 H new ATOM 908 N HIS A 58 -10.013 -12.114 -1.579 1.00 0.00 N ATOM 909 CA HIS A 58 -8.666 -12.094 -2.140 1.00 0.00 C ATOM 910 C HIS A 58 -8.326 -10.711 -2.688 1.00 0.00 C ATOM 911 O HIS A 58 -7.157 -10.382 -2.888 1.00 0.00 O ATOM 912 CB HIS A 58 -8.537 -13.140 -3.248 1.00 0.00 C ATOM 913 CG HIS A 58 -9.188 -14.447 -2.916 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.459 -14.782 -3.334 1.00 0.00 N ATOM 915 CD2 HIS A 58 -8.737 -15.506 -2.204 1.00 0.00 C ATOM 916 CE1 HIS A 58 -10.762 -15.989 -2.891 1.00 0.00 C ATOM 917 NE2 HIS A 58 -9.733 -16.451 -2.204 1.00 0.00 N ATOM 0 H HIS A 58 -10.757 -11.989 -2.265 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.963 -12.332 -1.342 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -8.979 -12.745 -4.163 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -7.480 -13.312 -3.453 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -7.773 -15.592 -1.725 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.693 -16.509 -3.062 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -9.686 -17.362 -1.748 1.00 0.00 H new ATOM 925 N CYS A 59 -9.355 -9.906 -2.928 1.00 0.00 N ATOM 926 CA CYS A 59 -9.167 -8.559 -3.453 1.00 0.00 C ATOM 927 C CYS A 59 -8.708 -7.605 -2.354 1.00 0.00 C ATOM 928 O CYS A 59 -8.527 -6.411 -2.591 1.00 0.00 O ATOM 929 CB CYS A 59 -10.466 -8.046 -4.079 1.00 0.00 C ATOM 930 SG CYS A 59 -10.878 -8.821 -5.675 1.00 0.00 S ATOM 0 H CYS A 59 -10.329 -10.163 -2.767 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.394 -8.601 -4.220 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.286 -8.218 -3.381 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.388 -6.968 -4.220 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.644 -8.024 -6.359 1.00 0.00 H new ATOM 935 N GLN A 60 -8.523 -8.142 -1.152 1.00 0.00 N ATOM 936 CA GLN A 60 -8.085 -7.339 -0.017 1.00 0.00 C ATOM 937 C GLN A 60 -6.572 -7.419 0.157 1.00 0.00 C ATOM 938 O GLN A 60 -5.958 -6.535 0.754 1.00 0.00 O ATOM 939 CB GLN A 60 -8.783 -7.804 1.263 1.00 0.00 C ATOM 940 CG GLN A 60 -8.013 -8.873 2.021 1.00 0.00 C ATOM 941 CD GLN A 60 -8.677 -9.253 3.329 1.00 0.00 C ATOM 942 OE1 GLN A 60 -9.005 -8.392 4.146 1.00 0.00 O ATOM 943 NE2 GLN A 60 -8.880 -10.550 3.536 1.00 0.00 N ATOM 0 H GLN A 60 -8.670 -9.129 -0.940 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.354 -6.301 -0.214 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.935 -6.945 1.917 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.770 -8.190 1.009 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -7.918 -9.760 1.395 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -7.003 -8.515 2.221 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.593 -11.230 2.832 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -9.323 -10.866 4.399 1.00 0.00 H new ATOM 952 N SER A 61 -5.977 -8.485 -0.369 1.00 0.00 N ATOM 953 CA SER A 61 -4.536 -8.682 -0.269 1.00 0.00 C ATOM 954 C SER A 61 -3.782 -7.525 -0.916 1.00 0.00 C ATOM 955 O SER A 61 -2.611 -7.288 -0.619 1.00 0.00 O ATOM 956 CB SER A 61 -4.134 -10.002 -0.931 1.00 0.00 C ATOM 957 OG SER A 61 -2.844 -10.411 -0.510 1.00 0.00 O ATOM 0 H SER A 61 -6.470 -9.225 -0.868 1.00 0.00 H new ATOM 0 HA SER A 61 -4.272 -8.718 0.788 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.863 -10.774 -0.683 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.147 -9.888 -2.015 1.00 0.00 H new ATOM 0 HG SER A 61 -2.611 -11.257 -0.946 1.00 0.00 H new ATOM 963 N TYR A 62 -4.463 -6.806 -1.802 1.00 0.00 N ATOM 964 CA TYR A 62 -3.858 -5.674 -2.494 1.00 0.00 C ATOM 965 C TYR A 62 -4.120 -4.373 -1.742 1.00 0.00 C ATOM 966 O TYR A 62 -3.272 -3.480 -1.708 1.00 0.00 O ATOM 967 CB TYR A 62 -4.403 -5.570 -3.920 1.00 0.00 C ATOM 968 CG TYR A 62 -4.571 -6.909 -4.602 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.471 -7.612 -5.078 1.00 0.00 C ATOM 970 CD2 TYR A 62 -5.830 -7.472 -4.771 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.620 -8.835 -5.703 1.00 0.00 C ATOM 972 CE2 TYR A 62 -5.989 -8.695 -5.393 1.00 0.00 C ATOM 973 CZ TYR A 62 -4.881 -9.372 -5.858 1.00 0.00 C ATOM 974 OH TYR A 62 -5.034 -10.591 -6.479 1.00 0.00 O ATOM 0 H TYR A 62 -5.434 -6.987 -2.058 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.781 -5.839 -2.535 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.366 -5.060 -3.896 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.730 -4.951 -4.513 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.482 -7.195 -4.957 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.700 -6.944 -4.410 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.754 -9.367 -6.068 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -6.975 -9.119 -5.514 1.00 0.00 H new ATOM 0 HH TYR A 62 -5.985 -10.827 -6.506 1.00 0.00 H new ATOM 984 N VAL A 63 -5.300 -4.273 -1.139 1.00 0.00 N ATOM 985 CA VAL A 63 -5.674 -3.082 -0.385 1.00 0.00 C ATOM 986 C VAL A 63 -5.121 -3.134 1.035 1.00 0.00 C ATOM 987 O VAL A 63 -5.088 -2.123 1.735 1.00 0.00 O ATOM 988 CB VAL A 63 -7.204 -2.916 -0.322 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.819 -3.099 -1.701 1.00 0.00 C ATOM 990 CG2 VAL A 63 -7.806 -3.897 0.673 1.00 0.00 C ATOM 0 H VAL A 63 -6.013 -5.002 -1.158 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.244 -2.228 -0.908 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.428 -1.905 0.018 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.900 -2.978 -1.636 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.411 -2.353 -2.383 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.587 -4.097 -2.073 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -8.888 -3.766 0.705 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.573 -4.916 0.365 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.389 -3.713 1.663 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.686 -4.319 1.452 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.134 -4.502 2.789 1.00 0.00 C ATOM 1002 C GLU A 64 -3.086 -3.437 3.095 1.00 0.00 C ATOM 1003 O GLU A 64 -2.840 -3.108 4.255 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.516 -5.895 2.923 1.00 0.00 C ATOM 1005 CG GLU A 64 -4.475 -6.937 3.474 1.00 0.00 C ATOM 1006 CD GLU A 64 -3.788 -8.248 3.801 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -2.617 -8.213 4.233 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -4.422 -9.310 3.625 1.00 0.00 O ATOM 0 H GLU A 64 -4.705 -5.166 0.884 1.00 0.00 H new ATOM 0 HA GLU A 64 -4.948 -4.403 3.507 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.161 -6.221 1.945 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.644 -5.835 3.575 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -4.952 -6.547 4.373 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -5.266 -7.118 2.747 1.00 0.00 H new ATOM 1015 N MET A 65 -2.471 -2.901 2.045 1.00 0.00 N ATOM 1016 CA MET A 65 -1.449 -1.872 2.202 1.00 0.00 C ATOM 1017 C MET A 65 -1.869 -0.580 1.509 1.00 0.00 C ATOM 1018 O MET A 65 -1.033 0.144 0.969 1.00 0.00 O ATOM 1019 CB MET A 65 -0.114 -2.358 1.634 1.00 0.00 C ATOM 1020 CG MET A 65 1.097 -1.725 2.300 1.00 0.00 C ATOM 1021 SD MET A 65 1.492 -2.483 3.887 1.00 0.00 S ATOM 1022 CE MET A 65 3.075 -3.236 3.518 1.00 0.00 C ATOM 0 H MET A 65 -2.662 -3.162 1.078 1.00 0.00 H new ATOM 0 HA MET A 65 -1.331 -1.671 3.267 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.054 -3.441 1.744 1.00 0.00 H new ATOM 0 HB3 MET A 65 -0.084 -2.144 0.566 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.958 -1.811 1.637 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.912 -0.661 2.446 1.00 0.00 H new ATOM 0 HE1 MET A 65 3.451 -3.746 4.405 1.00 0.00 H new ATOM 0 HE2 MET A 65 2.955 -3.956 2.709 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.783 -2.465 3.215 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.167 -0.297 1.530 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.697 0.908 0.903 1.00 0.00 C ATOM 1034 C GLN A 66 -4.198 1.893 1.954 1.00 0.00 C ATOM 1035 O GLN A 66 -4.205 1.592 3.148 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.829 0.552 -0.061 1.00 0.00 C ATOM 1037 CG GLN A 66 -5.082 1.611 -1.122 1.00 0.00 C ATOM 1038 CD GLN A 66 -5.749 1.048 -2.361 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -6.976 0.983 -2.444 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -4.943 0.638 -3.333 1.00 0.00 N ATOM 0 H GLN A 66 -3.871 -0.886 1.974 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.890 1.381 0.344 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.593 -0.392 -0.552 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.745 0.395 0.509 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.709 2.398 -0.702 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.135 2.073 -1.402 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.932 0.711 -3.222 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -5.335 0.250 -4.191 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.617 3.071 1.502 1.00 0.00 N ATOM 1050 CA ARG A 67 -5.119 4.100 2.403 1.00 0.00 C ATOM 1051 C ARG A 67 -6.635 4.231 2.289 1.00 0.00 C ATOM 1052 O ARG A 67 -7.172 4.421 1.197 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.456 5.444 2.096 1.00 0.00 C ATOM 1054 CG ARG A 67 -2.938 5.399 2.144 1.00 0.00 C ATOM 1055 CD ARG A 67 -2.335 6.792 2.040 1.00 0.00 C ATOM 1056 NE ARG A 67 -0.925 6.751 1.661 1.00 0.00 N ATOM 1057 CZ ARG A 67 0.059 6.512 2.520 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -0.211 6.293 3.799 1.00 0.00 N ATOM 1059 NH2 ARG A 67 1.318 6.492 2.100 1.00 0.00 N ATOM 0 H ARG A 67 -4.618 3.336 0.517 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.873 3.805 3.423 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.770 5.777 1.107 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.812 6.187 2.810 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.616 4.931 3.074 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.565 4.778 1.329 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.891 7.374 1.305 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -2.439 7.304 2.997 1.00 0.00 H new ATOM 0 HE ARG A 67 -0.683 6.915 0.684 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -1.177 6.308 4.126 1.00 0.00 H new ATOM 0 HH12 ARG A 67 0.547 6.110 4.456 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.530 6.660 1.117 1.00 0.00 H new ATOM 0 HH22 ARG A 67 2.073 6.308 2.761 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.320 4.128 3.423 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.774 4.233 3.451 1.00 0.00 C ATOM 1075 C CYS A 68 -9.217 5.683 3.280 1.00 0.00 C ATOM 1076 O CYS A 68 -8.402 6.604 3.341 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.321 3.672 4.765 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.097 3.269 4.719 1.00 0.00 S ATOM 0 H CYS A 68 -6.891 3.972 4.335 1.00 0.00 H new ATOM 0 HA CYS A 68 -9.172 3.649 2.621 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.762 2.773 5.025 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -9.144 4.398 5.559 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.502 2.955 5.914 1.00 0.00 H new