USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=18 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 18 HIS : no HE2:sc= -5.02! C(o=-6!,f=-6.9!) USER MOD Set 1.2: A 48 CYS SG : rot -11:sc= 1 USER MOD Set 1.3: A 50 ASN : amide:sc= -0.229 X(o=-6,f=-6.1) USER MOD Set 1.4: A 51 CYS SG : rot -61:sc= 0.123 USER MOD Set 1.5: A 68 CYS SG : rot 68:sc= -1.84 USER MOD Set 2.1: A 31 CYS SG : rot 151:sc= -3.95! USER MOD Set 2.2: A 34 CYS SG : rot 165:sc= -2.32 USER MOD Set 2.3: A 56 HIS : no HE2:sc= -0.495 K(o=-11,f=-14) USER MOD Set 2.4: A 58 HIS : no HD1:sc= -2.19 X(o=-11,f=-11) USER MOD Set 2.5: A 59 CYS SG : rot -157:sc= -1.82 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 163:sc= -0.0152 (180deg=-0.177) USER MOD Single : A 21 LYS NZ :NH3+ -162:sc= -0.0591 (180deg=-0.322) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 160:sc= -0.0564 (180deg=-0.337) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl -171:sc= 0 (180deg=-0.184) USER MOD Single : A 41 ASN : amide:sc= -0.074 K(o=-0.074,f=-0.7) USER MOD Single : A 42 ASN : amide:sc= -0.0726 K(o=-0.073,f=-1.6!) USER MOD Single : A 43 LYS NZ :NH3+ 159:sc= -0.256 (180deg=-0.684) USER MOD Single : A 49 LYS NZ :NH3+ 148:sc= 0 (180deg=-0.272) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 ASN : amide:sc= -11.7! C(o=-12!,f=-12!) USER MOD Single : A 60 GLN : amide:sc= -1.88 K(o=-1.9,f=-3.6!) 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 -137:sc= -0.46 (180deg=-2.61!) USER MOD Single : A 66 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 192 N LYS A 16 -3.692 4.866 7.296 1.00 0.00 N ATOM 193 CA LYS A 16 -4.954 4.279 7.729 1.00 0.00 C ATOM 194 C LYS A 16 -5.375 3.147 6.797 1.00 0.00 C ATOM 195 O LYS A 16 -5.997 3.365 5.757 1.00 0.00 O ATOM 196 CB LYS A 16 -6.049 5.347 7.776 1.00 0.00 C ATOM 197 CG LYS A 16 -7.412 4.804 8.166 1.00 0.00 C ATOM 198 CD LYS A 16 -8.358 5.918 8.582 1.00 0.00 C ATOM 199 CE LYS A 16 -9.048 6.543 7.379 1.00 0.00 C ATOM 200 NZ LYS A 16 -9.590 7.895 7.690 1.00 0.00 N ATOM 0 HA LYS A 16 -4.811 3.870 8.729 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.759 6.121 8.486 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.123 5.823 6.798 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.840 4.256 7.326 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.301 4.095 8.986 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.107 5.523 9.268 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.803 6.684 9.123 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -8.341 6.617 6.553 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.859 5.894 7.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -10.052 8.287 6.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.284 7.822 8.461 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -8.813 8.522 7.981 1.00 0.00 H new ATOM 214 N PRO A 17 -5.029 1.907 7.176 1.00 0.00 N ATOM 215 CA PRO A 17 -5.363 0.717 6.389 1.00 0.00 C ATOM 216 C PRO A 17 -6.857 0.411 6.405 1.00 0.00 C ATOM 217 O PRO A 17 -7.511 0.513 7.444 1.00 0.00 O ATOM 218 CB PRO A 17 -4.581 -0.400 7.086 1.00 0.00 C ATOM 219 CG PRO A 17 -4.408 0.076 8.487 1.00 0.00 C ATOM 220 CD PRO A 17 -4.287 1.573 8.403 1.00 0.00 C ATOM 0 HA PRO A 17 -5.110 0.841 5.336 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.125 -1.344 7.053 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.618 -0.570 6.604 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.258 -0.213 9.105 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.520 -0.363 8.941 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.717 2.061 9.278 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.246 1.889 8.341 1.00 0.00 H new ATOM 228 N HIS A 18 -7.392 0.034 5.248 1.00 0.00 N ATOM 229 CA HIS A 18 -8.810 -0.288 5.130 1.00 0.00 C ATOM 230 C HIS A 18 -9.224 -1.312 6.183 1.00 0.00 C ATOM 231 O HIS A 18 -8.454 -2.209 6.528 1.00 0.00 O ATOM 232 CB HIS A 18 -9.118 -0.824 3.732 1.00 0.00 C ATOM 233 CG HIS A 18 -8.882 0.176 2.642 1.00 0.00 C ATOM 234 ND1 HIS A 18 -9.757 1.204 2.360 1.00 0.00 N ATOM 235 CD2 HIS A 18 -7.860 0.302 1.763 1.00 0.00 C ATOM 236 CE1 HIS A 18 -9.285 1.918 1.354 1.00 0.00 C ATOM 237 NE2 HIS A 18 -8.134 1.392 0.974 1.00 0.00 N ATOM 0 H HIS A 18 -6.865 -0.056 4.379 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.380 0.627 5.294 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.503 -1.704 3.546 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.158 -1.149 3.697 1.00 0.00 H new ATOM 0 HD1 HIS A 18 -10.632 1.385 2.852 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -6.991 -0.336 1.695 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -9.759 2.784 0.917 1.00 0.00 H new ATOM 245 N LYS A 19 -10.443 -1.171 6.690 1.00 0.00 N ATOM 246 CA LYS A 19 -10.961 -2.084 7.703 1.00 0.00 C ATOM 247 C LYS A 19 -12.249 -2.749 7.229 1.00 0.00 C ATOM 248 O LYS A 19 -13.346 -2.243 7.470 1.00 0.00 O ATOM 249 CB LYS A 19 -11.214 -1.334 9.013 1.00 0.00 C ATOM 250 CG LYS A 19 -9.942 -0.901 9.722 1.00 0.00 C ATOM 251 CD LYS A 19 -9.165 -2.095 10.251 1.00 0.00 C ATOM 252 CE LYS A 19 -8.107 -1.670 11.257 1.00 0.00 C ATOM 253 NZ LYS A 19 -8.711 -1.219 12.542 1.00 0.00 N ATOM 0 H LYS A 19 -11.092 -0.433 6.416 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.214 -2.859 7.873 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.822 -0.453 8.806 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.793 -1.972 9.681 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.315 -0.334 9.033 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.193 -0.234 10.547 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.852 -2.799 10.720 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.690 -2.618 9.421 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.431 -2.504 11.447 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.508 -0.863 10.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.983 -1.214 13.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.095 -0.259 12.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.477 -1.868 12.812 1.00 0.00 H new ATOM 267 N PHE A 20 -12.109 -3.886 6.556 1.00 0.00 N ATOM 268 CA PHE A 20 -13.262 -4.621 6.049 1.00 0.00 C ATOM 269 C PHE A 20 -13.715 -5.680 7.050 1.00 0.00 C ATOM 270 O PHE A 20 -13.036 -5.945 8.042 1.00 0.00 O ATOM 271 CB PHE A 20 -12.925 -5.280 4.710 1.00 0.00 C ATOM 272 CG PHE A 20 -11.928 -4.506 3.896 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.348 -3.533 3.003 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.570 -4.753 4.022 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.434 -2.819 2.252 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.651 -4.042 3.274 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.083 -3.075 2.387 1.00 0.00 C ATOM 0 H PHE A 20 -11.209 -4.319 6.349 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.077 -3.912 5.902 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.533 -6.280 4.895 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.841 -5.398 4.131 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.403 -3.330 2.893 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.226 -5.509 4.712 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.775 -2.062 1.561 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.595 -4.242 3.383 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.366 -2.520 1.800 1.00 0.00 H new ATOM 287 N LYS A 21 -14.869 -6.283 6.783 1.00 0.00 N ATOM 288 CA LYS A 21 -15.415 -7.314 7.658 1.00 0.00 C ATOM 289 C LYS A 21 -16.327 -8.259 6.882 1.00 0.00 C ATOM 290 O LYS A 21 -17.094 -7.828 6.021 1.00 0.00 O ATOM 291 CB LYS A 21 -16.189 -6.674 8.812 1.00 0.00 C ATOM 292 CG LYS A 21 -16.790 -7.684 9.775 1.00 0.00 C ATOM 293 CD LYS A 21 -17.182 -7.034 11.091 1.00 0.00 C ATOM 294 CE LYS A 21 -18.027 -7.969 11.944 1.00 0.00 C ATOM 295 NZ LYS A 21 -19.353 -8.239 11.323 1.00 0.00 N ATOM 0 H LYS A 21 -15.444 -6.075 5.967 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.583 -7.891 8.062 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -15.521 -6.012 9.363 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -16.987 -6.054 8.404 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -17.667 -8.145 9.320 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -16.072 -8.482 9.962 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.284 -6.751 11.640 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -17.738 -6.117 10.894 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -17.495 -8.909 12.088 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -18.171 -7.530 12.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -20.004 -8.613 12.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -19.739 -7.356 10.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -19.243 -8.937 10.560 1.00 0.00 H new ATOM 309 N ASP A 22 -16.239 -9.547 7.194 1.00 0.00 N ATOM 310 CA ASP A 22 -17.059 -10.552 6.527 1.00 0.00 C ATOM 311 C ASP A 22 -18.542 -10.224 6.666 1.00 0.00 C ATOM 312 O ASP A 22 -19.148 -10.470 7.710 1.00 0.00 O ATOM 313 CB ASP A 22 -16.774 -11.939 7.107 1.00 0.00 C ATOM 314 CG ASP A 22 -16.714 -11.932 8.622 1.00 0.00 C ATOM 315 OD1 ASP A 22 -15.662 -11.546 9.173 1.00 0.00 O ATOM 316 OD2 ASP A 22 -17.720 -12.311 9.257 1.00 0.00 O ATOM 0 H ASP A 22 -15.609 -9.920 7.904 1.00 0.00 H new ATOM 0 HA ASP A 22 -16.803 -10.549 5.467 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -17.549 -12.632 6.780 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -15.828 -12.308 6.711 1.00 0.00 H new ATOM 321 N HIS A 23 -19.121 -9.665 5.608 1.00 0.00 N ATOM 322 CA HIS A 23 -20.533 -9.302 5.612 1.00 0.00 C ATOM 323 C HIS A 23 -21.170 -9.580 4.253 1.00 0.00 C ATOM 324 O HIS A 23 -20.582 -9.292 3.211 1.00 0.00 O ATOM 325 CB HIS A 23 -20.701 -7.826 5.974 1.00 0.00 C ATOM 326 CG HIS A 23 -22.059 -7.491 6.508 1.00 0.00 C ATOM 327 ND1 HIS A 23 -22.334 -7.391 7.856 1.00 0.00 N ATOM 328 CD2 HIS A 23 -23.223 -7.231 5.868 1.00 0.00 C ATOM 329 CE1 HIS A 23 -23.609 -7.085 8.021 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.171 -6.982 6.830 1.00 0.00 N ATOM 0 H HIS A 23 -18.634 -9.454 4.737 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.037 -9.912 6.362 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -19.951 -7.555 6.717 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.508 -7.219 5.089 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -23.378 -7.221 4.799 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -24.107 -6.943 8.969 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -25.150 -6.755 6.654 1.00 0.00 H new ATOM 338 N PHE A 24 -22.374 -10.142 4.274 1.00 0.00 N ATOM 339 CA PHE A 24 -23.089 -10.461 3.043 1.00 0.00 C ATOM 340 C PHE A 24 -23.857 -9.246 2.530 1.00 0.00 C ATOM 341 O PHE A 24 -24.613 -8.617 3.271 1.00 0.00 O ATOM 342 CB PHE A 24 -24.053 -11.626 3.276 1.00 0.00 C ATOM 343 CG PHE A 24 -23.368 -12.896 3.696 1.00 0.00 C ATOM 344 CD1 PHE A 24 -22.851 -13.030 4.974 1.00 0.00 C ATOM 345 CD2 PHE A 24 -23.241 -13.954 2.811 1.00 0.00 C ATOM 346 CE1 PHE A 24 -22.221 -14.197 5.364 1.00 0.00 C ATOM 347 CE2 PHE A 24 -22.612 -15.124 3.195 1.00 0.00 C ATOM 348 CZ PHE A 24 -22.101 -15.245 4.472 1.00 0.00 C ATOM 0 H PHE A 24 -22.875 -10.386 5.128 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.355 -10.750 2.290 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -24.775 -11.342 4.041 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -24.615 -11.811 2.360 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -22.941 -12.213 5.674 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -23.637 -13.864 1.810 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -21.823 -14.289 6.364 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -22.520 -15.943 2.497 1.00 0.00 H new ATOM 0 HZ PHE A 24 -21.608 -16.158 4.773 1.00 0.00 H new ATOM 358 N PHE A 25 -23.656 -8.921 1.257 1.00 0.00 N ATOM 359 CA PHE A 25 -24.327 -7.781 0.644 1.00 0.00 C ATOM 360 C PHE A 25 -25.681 -8.190 0.072 1.00 0.00 C ATOM 361 O PHE A 25 -25.763 -9.047 -0.809 1.00 0.00 O ATOM 362 CB PHE A 25 -23.454 -7.181 -0.460 1.00 0.00 C ATOM 363 CG PHE A 25 -22.047 -6.893 -0.021 1.00 0.00 C ATOM 364 CD1 PHE A 25 -21.122 -7.917 0.101 1.00 0.00 C ATOM 365 CD2 PHE A 25 -21.650 -5.598 0.269 1.00 0.00 C ATOM 366 CE1 PHE A 25 -19.826 -7.654 0.504 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.356 -5.329 0.672 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.443 -6.359 0.791 1.00 0.00 C ATOM 0 H PHE A 25 -23.034 -9.431 0.630 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.491 -7.029 1.416 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.429 -7.868 -1.306 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -23.912 -6.257 -0.813 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.417 -8.932 -0.121 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -22.360 -4.789 0.179 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -19.114 -8.461 0.594 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -20.059 -4.315 0.894 1.00 0.00 H new ATOM 0 HZ PHE A 25 -18.432 -6.152 1.108 1.00 0.00 H new ATOM 378 N LYS A 26 -26.743 -7.573 0.579 1.00 0.00 N ATOM 379 CA LYS A 26 -28.094 -7.870 0.120 1.00 0.00 C ATOM 380 C LYS A 26 -28.175 -7.820 -1.402 1.00 0.00 C ATOM 381 O LYS A 26 -28.933 -8.568 -2.019 1.00 0.00 O ATOM 382 CB LYS A 26 -29.091 -6.881 0.727 1.00 0.00 C ATOM 383 CG LYS A 26 -30.540 -7.200 0.403 1.00 0.00 C ATOM 384 CD LYS A 26 -31.490 -6.221 1.071 1.00 0.00 C ATOM 385 CE LYS A 26 -32.926 -6.443 0.621 1.00 0.00 C ATOM 386 NZ LYS A 26 -33.537 -7.630 1.281 1.00 0.00 N ATOM 0 H LYS A 26 -26.693 -6.863 1.309 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.348 -8.878 0.447 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -28.964 -6.869 1.810 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -28.860 -5.878 0.367 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -30.687 -7.172 -0.677 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -30.772 -8.214 0.730 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -31.426 -6.331 2.154 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -31.187 -5.201 0.836 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -33.519 -5.557 0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -32.951 -6.576 -0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -34.515 -7.747 0.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -32.987 -8.480 1.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -33.536 -7.493 2.312 1.00 0.00 H new ATOM 400 N LYS A 27 -27.388 -6.934 -2.003 1.00 0.00 N ATOM 401 CA LYS A 27 -27.367 -6.787 -3.453 1.00 0.00 C ATOM 402 C LYS A 27 -25.967 -7.037 -4.006 1.00 0.00 C ATOM 403 O LYS A 27 -24.963 -6.880 -3.311 1.00 0.00 O ATOM 404 CB LYS A 27 -27.842 -5.388 -3.852 1.00 0.00 C ATOM 405 CG LYS A 27 -27.121 -4.269 -3.120 1.00 0.00 C ATOM 406 CD LYS A 27 -25.889 -3.809 -3.881 1.00 0.00 C ATOM 407 CE LYS A 27 -25.002 -2.922 -3.021 1.00 0.00 C ATOM 408 NZ LYS A 27 -24.394 -3.676 -1.890 1.00 0.00 N ATOM 0 H LYS A 27 -26.755 -6.306 -1.507 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.044 -7.529 -3.877 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.702 -5.258 -4.925 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -28.912 -5.308 -3.658 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -27.800 -3.427 -2.981 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -26.830 -4.611 -2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -25.322 -4.677 -4.216 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -26.194 -3.264 -4.774 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -24.212 -2.492 -3.637 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -25.589 -2.091 -2.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -23.561 -3.162 -1.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -25.090 -3.773 -1.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -24.106 -4.620 -2.217 1.00 0.00 H new ATOM 422 N PRO A 28 -25.897 -7.432 -5.286 1.00 0.00 N ATOM 423 CA PRO A 28 -24.626 -7.709 -5.960 1.00 0.00 C ATOM 424 C PRO A 28 -23.811 -6.444 -6.204 1.00 0.00 C ATOM 425 O PRO A 28 -24.261 -5.526 -6.891 1.00 0.00 O ATOM 426 CB PRO A 28 -25.058 -8.332 -7.290 1.00 0.00 C ATOM 427 CG PRO A 28 -26.428 -7.799 -7.531 1.00 0.00 C ATOM 428 CD PRO A 28 -27.054 -7.639 -6.173 1.00 0.00 C ATOM 0 HA PRO A 28 -23.980 -8.352 -5.362 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.378 -8.055 -8.096 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -25.061 -9.421 -7.235 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.389 -6.845 -8.058 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -27.009 -8.482 -8.151 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.739 -6.792 -6.144 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.626 -8.522 -5.888 1.00 0.00 H new ATOM 436 N LYS A 29 -22.610 -6.400 -5.638 1.00 0.00 N ATOM 437 CA LYS A 29 -21.731 -5.248 -5.795 1.00 0.00 C ATOM 438 C LYS A 29 -20.497 -5.612 -6.616 1.00 0.00 C ATOM 439 O LYS A 29 -20.080 -6.770 -6.647 1.00 0.00 O ATOM 440 CB LYS A 29 -21.305 -4.714 -4.425 1.00 0.00 C ATOM 441 CG LYS A 29 -20.785 -3.288 -4.463 1.00 0.00 C ATOM 442 CD LYS A 29 -21.897 -2.282 -4.219 1.00 0.00 C ATOM 443 CE LYS A 29 -21.405 -0.853 -4.393 1.00 0.00 C ATOM 444 NZ LYS A 29 -21.448 -0.422 -5.818 1.00 0.00 N ATOM 0 H LYS A 29 -22.223 -7.150 -5.066 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.283 -4.472 -6.325 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -22.155 -4.764 -3.745 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.531 -5.363 -4.016 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -20.008 -3.163 -3.709 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -20.323 -3.094 -5.431 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -22.718 -2.472 -4.910 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -22.292 -2.412 -3.211 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -22.018 -0.182 -3.792 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -20.384 -0.772 -4.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -21.105 0.557 -5.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -20.843 -1.047 -6.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -22.426 -0.475 -6.167 1.00 0.00 H new ATOM 458 N PHE A 30 -19.918 -4.617 -7.278 1.00 0.00 N ATOM 459 CA PHE A 30 -18.731 -4.833 -8.099 1.00 0.00 C ATOM 460 C PHE A 30 -17.465 -4.466 -7.331 1.00 0.00 C ATOM 461 O PHE A 30 -17.415 -3.444 -6.645 1.00 0.00 O ATOM 462 CB PHE A 30 -18.818 -4.009 -9.385 1.00 0.00 C ATOM 463 CG PHE A 30 -19.554 -4.705 -10.494 1.00 0.00 C ATOM 464 CD1 PHE A 30 -20.938 -4.673 -10.551 1.00 0.00 C ATOM 465 CD2 PHE A 30 -18.862 -5.390 -11.480 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.618 -5.314 -11.570 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.536 -6.031 -12.502 1.00 0.00 C ATOM 468 CZ PHE A 30 -20.916 -5.992 -12.547 1.00 0.00 C ATOM 0 H PHE A 30 -20.251 -3.653 -7.263 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.685 -5.891 -8.356 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.314 -3.063 -9.168 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.810 -3.770 -9.723 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.492 -4.142 -9.791 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -17.783 -5.423 -11.449 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.697 -5.284 -11.602 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -18.985 -6.562 -13.264 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.445 -6.491 -13.345 1.00 0.00 H new ATOM 478 N CYS A 31 -16.443 -5.307 -7.450 1.00 0.00 N ATOM 479 CA CYS A 31 -15.176 -5.074 -6.768 1.00 0.00 C ATOM 480 C CYS A 31 -14.502 -3.809 -7.290 1.00 0.00 C ATOM 481 O CYS A 31 -14.898 -3.261 -8.319 1.00 0.00 O ATOM 482 CB CYS A 31 -14.246 -6.275 -6.951 1.00 0.00 C ATOM 483 SG CYS A 31 -14.569 -7.649 -5.800 1.00 0.00 S ATOM 0 H CYS A 31 -16.468 -6.157 -8.013 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.382 -4.942 -5.706 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.341 -6.642 -7.973 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.215 -5.945 -6.825 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.229 -8.772 -6.359 1.00 0.00 H new ATOM 488 N ASP A 32 -13.481 -3.351 -6.574 1.00 0.00 N ATOM 489 CA ASP A 32 -12.750 -2.152 -6.965 1.00 0.00 C ATOM 490 C ASP A 32 -11.345 -2.504 -7.446 1.00 0.00 C ATOM 491 O ASP A 32 -10.681 -1.699 -8.099 1.00 0.00 O ATOM 492 CB ASP A 32 -12.670 -1.172 -5.794 1.00 0.00 C ATOM 493 CG ASP A 32 -12.556 0.269 -6.250 1.00 0.00 C ATOM 494 OD1 ASP A 32 -12.966 0.563 -7.393 1.00 0.00 O ATOM 495 OD2 ASP A 32 -12.056 1.103 -5.466 1.00 0.00 O ATOM 0 H ASP A 32 -13.141 -3.792 -5.720 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.289 -1.681 -7.787 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -13.557 -1.283 -5.170 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -11.810 -1.422 -5.173 1.00 0.00 H new ATOM 500 N VAL A 33 -10.898 -3.712 -7.118 1.00 0.00 N ATOM 501 CA VAL A 33 -9.573 -4.171 -7.516 1.00 0.00 C ATOM 502 C VAL A 33 -9.650 -5.076 -8.740 1.00 0.00 C ATOM 503 O VAL A 33 -8.983 -4.835 -9.747 1.00 0.00 O ATOM 504 CB VAL A 33 -8.876 -4.931 -6.372 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.463 -5.325 -6.776 1.00 0.00 C ATOM 506 CG2 VAL A 33 -8.862 -4.090 -5.105 1.00 0.00 C ATOM 0 H VAL A 33 -11.434 -4.391 -6.577 1.00 0.00 H new ATOM 0 HA VAL A 33 -8.990 -3.283 -7.761 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.438 -5.843 -6.169 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.986 -5.861 -5.955 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.502 -5.968 -7.655 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -6.887 -4.429 -7.007 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.366 -4.642 -4.307 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.324 -3.160 -5.291 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -9.886 -3.864 -4.807 1.00 0.00 H new ATOM 516 N CYS A 34 -10.468 -6.119 -8.648 1.00 0.00 N ATOM 517 CA CYS A 34 -10.634 -7.061 -9.748 1.00 0.00 C ATOM 518 C CYS A 34 -11.701 -6.576 -10.725 1.00 0.00 C ATOM 519 O CYS A 34 -11.664 -6.899 -11.912 1.00 0.00 O ATOM 520 CB CYS A 34 -11.010 -8.443 -9.211 1.00 0.00 C ATOM 521 SG CYS A 34 -12.752 -8.594 -8.700 1.00 0.00 S ATOM 0 H CYS A 34 -11.027 -6.333 -7.822 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.685 -7.130 -10.279 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.802 -9.188 -9.979 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.371 -8.676 -8.359 1.00 0.00 H new ATOM 0 HG CYS A 34 -13.058 -9.850 -8.566 1.00 0.00 H new ATOM 526 N ALA A 35 -12.651 -5.797 -10.216 1.00 0.00 N ATOM 527 CA ALA A 35 -13.726 -5.265 -11.043 1.00 0.00 C ATOM 528 C ALA A 35 -14.655 -6.377 -11.518 1.00 0.00 C ATOM 529 O ALA A 35 -15.091 -6.386 -12.670 1.00 0.00 O ATOM 530 CB ALA A 35 -13.153 -4.510 -12.233 1.00 0.00 C ATOM 0 H ALA A 35 -12.697 -5.521 -9.235 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.310 -4.574 -10.435 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -13.968 -4.118 -12.842 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.536 -3.685 -11.877 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.544 -5.186 -12.833 1.00 0.00 H new ATOM 536 N ARG A 36 -14.955 -7.314 -10.624 1.00 0.00 N ATOM 537 CA ARG A 36 -15.830 -8.432 -10.953 1.00 0.00 C ATOM 538 C ARG A 36 -16.987 -8.526 -9.962 1.00 0.00 C ATOM 539 O ARG A 36 -16.778 -8.553 -8.750 1.00 0.00 O ATOM 540 CB ARG A 36 -15.041 -9.742 -10.957 1.00 0.00 C ATOM 541 CG ARG A 36 -13.902 -9.763 -11.963 1.00 0.00 C ATOM 542 CD ARG A 36 -14.396 -10.118 -13.357 1.00 0.00 C ATOM 543 NE ARG A 36 -14.773 -8.932 -14.122 1.00 0.00 N ATOM 544 CZ ARG A 36 -15.025 -8.948 -15.426 1.00 0.00 C ATOM 545 NH1 ARG A 36 -14.941 -10.083 -16.107 1.00 0.00 N ATOM 546 NH2 ARG A 36 -15.363 -7.828 -16.052 1.00 0.00 N ATOM 0 H ARG A 36 -14.605 -7.321 -9.666 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.239 -8.260 -11.949 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.637 -9.916 -9.960 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.721 -10.566 -11.174 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.417 -8.787 -11.985 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -13.150 -10.486 -11.647 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.616 -10.661 -13.891 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -15.253 -10.787 -13.279 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.847 -8.043 -13.628 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.682 -10.946 -15.629 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.135 -10.093 -17.108 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -15.430 -6.953 -15.532 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.556 -7.842 -17.053 1.00 0.00 H new ATOM 560 N MET A 37 -18.207 -8.577 -10.487 1.00 0.00 N ATOM 561 CA MET A 37 -19.396 -8.669 -9.649 1.00 0.00 C ATOM 562 C MET A 37 -19.248 -9.780 -8.615 1.00 0.00 C ATOM 563 O MET A 37 -18.917 -10.916 -8.954 1.00 0.00 O ATOM 564 CB MET A 37 -20.636 -8.920 -10.510 1.00 0.00 C ATOM 565 CG MET A 37 -20.756 -10.355 -10.997 1.00 0.00 C ATOM 566 SD MET A 37 -21.901 -10.525 -12.380 1.00 0.00 S ATOM 567 CE MET A 37 -23.410 -9.893 -11.649 1.00 0.00 C ATOM 0 H MET A 37 -18.398 -8.556 -11.489 1.00 0.00 H new ATOM 0 HA MET A 37 -19.513 -7.721 -9.124 1.00 0.00 H new ATOM 0 HB2 MET A 37 -21.526 -8.664 -9.935 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.611 -8.253 -11.372 1.00 0.00 H new ATOM 0 HG2 MET A 37 -19.773 -10.716 -11.298 1.00 0.00 H new ATOM 0 HG3 MET A 37 -21.090 -10.987 -10.174 1.00 0.00 H new ATOM 0 HE1 MET A 37 -24.246 -10.079 -12.323 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.591 -10.394 -10.698 1.00 0.00 H new ATOM 0 HE3 MET A 37 -23.311 -8.821 -11.481 1.00 0.00 H new ATOM 577 N ILE A 38 -19.494 -9.445 -7.353 1.00 0.00 N ATOM 578 CA ILE A 38 -19.389 -10.415 -6.270 1.00 0.00 C ATOM 579 C ILE A 38 -20.714 -11.134 -6.045 1.00 0.00 C ATOM 580 O ILE A 38 -21.603 -10.621 -5.363 1.00 0.00 O ATOM 581 CB ILE A 38 -18.950 -9.745 -4.955 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.657 -8.955 -5.165 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.767 -10.790 -3.864 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.475 -7.821 -4.181 1.00 0.00 C ATOM 0 H ILE A 38 -19.768 -8.509 -7.055 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.632 -11.140 -6.568 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.730 -9.051 -4.641 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.809 -9.635 -5.085 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.648 -8.552 -6.178 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.457 -10.301 -2.940 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.709 -11.313 -3.699 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -18.004 -11.506 -4.170 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.538 -7.305 -4.390 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.304 -7.120 -4.276 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.452 -8.220 -3.167 1.00 0.00 H new ATOM 596 N VAL A 39 -20.841 -12.325 -6.620 1.00 0.00 N ATOM 597 CA VAL A 39 -22.057 -13.117 -6.480 1.00 0.00 C ATOM 598 C VAL A 39 -21.732 -14.575 -6.176 1.00 0.00 C ATOM 599 O VAL A 39 -22.486 -15.259 -5.482 1.00 0.00 O ATOM 600 CB VAL A 39 -22.921 -13.050 -7.753 1.00 0.00 C ATOM 601 CG1 VAL A 39 -22.122 -13.505 -8.965 1.00 0.00 C ATOM 602 CG2 VAL A 39 -24.179 -13.888 -7.588 1.00 0.00 C ATOM 0 H VAL A 39 -20.116 -12.763 -7.188 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.617 -12.691 -5.647 1.00 0.00 H new ATOM 0 HB VAL A 39 -23.221 -12.014 -7.913 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.749 -13.451 -9.855 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -21.254 -12.858 -9.092 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.790 -14.533 -8.817 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.777 -13.829 -8.497 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.903 -14.926 -7.402 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.760 -13.511 -6.746 1.00 0.00 H new ATOM 612 N LEU A 40 -20.605 -15.045 -6.699 1.00 0.00 N ATOM 613 CA LEU A 40 -20.178 -16.423 -6.483 1.00 0.00 C ATOM 614 C LEU A 40 -20.388 -16.837 -5.030 1.00 0.00 C ATOM 615 O LEU A 40 -21.032 -17.847 -4.749 1.00 0.00 O ATOM 616 CB LEU A 40 -18.706 -16.588 -6.865 1.00 0.00 C ATOM 617 CG LEU A 40 -18.347 -16.256 -8.314 1.00 0.00 C ATOM 618 CD1 LEU A 40 -16.875 -15.894 -8.429 1.00 0.00 C ATOM 619 CD2 LEU A 40 -18.684 -17.426 -9.227 1.00 0.00 C ATOM 0 H LEU A 40 -19.970 -14.492 -7.276 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.786 -17.069 -7.117 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -18.108 -15.955 -6.209 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -18.413 -17.619 -6.666 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.937 -15.395 -8.627 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -16.638 -15.661 -9.467 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.664 -15.026 -7.805 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -16.266 -16.736 -8.098 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -18.422 -17.173 -10.254 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -18.120 -18.305 -8.915 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -19.751 -17.639 -9.166 1.00 0.00 H new ATOM 631 N ASN A 41 -19.841 -16.049 -4.111 1.00 0.00 N ATOM 632 CA ASN A 41 -19.970 -16.332 -2.686 1.00 0.00 C ATOM 633 C ASN A 41 -21.253 -15.728 -2.125 1.00 0.00 C ATOM 634 O ASN A 41 -21.219 -14.940 -1.181 1.00 0.00 O ATOM 635 CB ASN A 41 -18.760 -15.786 -1.924 1.00 0.00 C ATOM 636 CG ASN A 41 -17.458 -16.018 -2.665 1.00 0.00 C ATOM 637 OD1 ASN A 41 -17.312 -16.999 -3.395 1.00 0.00 O ATOM 638 ND2 ASN A 41 -16.503 -15.114 -2.480 1.00 0.00 N ATOM 0 H ASN A 41 -19.304 -15.209 -4.327 1.00 0.00 H new ATOM 0 HA ASN A 41 -20.013 -17.414 -2.559 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -18.893 -14.718 -1.754 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -18.707 -16.260 -0.944 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -15.605 -15.217 -2.952 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -16.668 -14.316 -1.866 1.00 0.00 H new ATOM 645 N ASN A 42 -22.384 -16.105 -2.712 1.00 0.00 N ATOM 646 CA ASN A 42 -23.680 -15.601 -2.271 1.00 0.00 C ATOM 647 C ASN A 42 -23.596 -14.118 -1.923 1.00 0.00 C ATOM 648 O ASN A 42 -24.199 -13.662 -0.951 1.00 0.00 O ATOM 649 CB ASN A 42 -24.173 -16.394 -1.059 1.00 0.00 C ATOM 650 CG ASN A 42 -25.685 -16.508 -1.019 1.00 0.00 C ATOM 651 OD1 ASN A 42 -26.387 -15.888 -1.819 1.00 0.00 O ATOM 652 ND2 ASN A 42 -26.194 -17.303 -0.085 1.00 0.00 N ATOM 0 H ASN A 42 -22.430 -16.758 -3.494 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.389 -15.725 -3.090 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.736 -17.393 -1.079 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -23.823 -15.912 -0.146 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -27.205 -17.419 -0.010 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -25.574 -17.797 0.557 1.00 0.00 H new ATOM 659 N LYS A 43 -22.845 -13.369 -2.723 1.00 0.00 N ATOM 660 CA LYS A 43 -22.683 -11.937 -2.502 1.00 0.00 C ATOM 661 C LYS A 43 -22.007 -11.666 -1.162 1.00 0.00 C ATOM 662 O LYS A 43 -22.500 -10.878 -0.355 1.00 0.00 O ATOM 663 CB LYS A 43 -24.043 -11.236 -2.551 1.00 0.00 C ATOM 664 CG LYS A 43 -24.655 -11.191 -3.940 1.00 0.00 C ATOM 665 CD LYS A 43 -26.054 -10.600 -3.914 1.00 0.00 C ATOM 666 CE LYS A 43 -26.855 -11.009 -5.141 1.00 0.00 C ATOM 667 NZ LYS A 43 -28.315 -10.788 -4.950 1.00 0.00 N ATOM 0 H LYS A 43 -22.338 -13.730 -3.531 1.00 0.00 H new ATOM 0 HA LYS A 43 -22.048 -11.542 -3.295 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.730 -11.747 -1.877 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.931 -10.217 -2.180 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -24.021 -10.598 -4.599 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.692 -12.198 -4.355 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.572 -10.929 -3.013 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.990 -9.513 -3.866 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.512 -10.440 -6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.673 -12.061 -5.359 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -28.782 -10.731 -5.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -28.718 -11.579 -4.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -28.467 -9.899 -4.431 1.00 0.00 H new ATOM 681 N PHE A 44 -20.875 -12.324 -0.932 1.00 0.00 N ATOM 682 CA PHE A 44 -20.131 -12.153 0.310 1.00 0.00 C ATOM 683 C PHE A 44 -18.649 -11.927 0.030 1.00 0.00 C ATOM 684 O PHE A 44 -18.086 -12.505 -0.900 1.00 0.00 O ATOM 685 CB PHE A 44 -20.311 -13.378 1.210 1.00 0.00 C ATOM 686 CG PHE A 44 -19.325 -13.441 2.341 1.00 0.00 C ATOM 687 CD1 PHE A 44 -17.980 -13.663 2.093 1.00 0.00 C ATOM 688 CD2 PHE A 44 -19.743 -13.278 3.652 1.00 0.00 C ATOM 689 CE1 PHE A 44 -17.071 -13.722 3.132 1.00 0.00 C ATOM 690 CE2 PHE A 44 -18.838 -13.336 4.695 1.00 0.00 C ATOM 691 CZ PHE A 44 -17.500 -13.557 4.435 1.00 0.00 C ATOM 0 H PHE A 44 -20.453 -12.980 -1.589 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.524 -11.274 0.821 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -21.321 -13.373 1.619 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -20.216 -14.280 0.605 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.638 -13.791 1.077 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -20.788 -13.104 3.861 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -16.025 -13.897 2.926 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -19.177 -13.209 5.712 1.00 0.00 H new ATOM 0 HZ PHE A 44 -16.791 -13.601 5.248 1.00 0.00 H new ATOM 701 N GLY A 45 -18.021 -11.082 0.841 1.00 0.00 N ATOM 702 CA GLY A 45 -16.609 -10.793 0.664 1.00 0.00 C ATOM 703 C GLY A 45 -16.037 -9.976 1.805 1.00 0.00 C ATOM 704 O GLY A 45 -15.828 -10.491 2.904 1.00 0.00 O ATOM 0 H GLY A 45 -18.464 -10.592 1.618 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.057 -11.729 0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -16.466 -10.253 -0.272 1.00 0.00 H new ATOM 708 N LEU A 46 -15.781 -8.699 1.545 1.00 0.00 N ATOM 709 CA LEU A 46 -15.227 -7.808 2.559 1.00 0.00 C ATOM 710 C LEU A 46 -15.663 -6.366 2.314 1.00 0.00 C ATOM 711 O LEU A 46 -15.327 -5.771 1.290 1.00 0.00 O ATOM 712 CB LEU A 46 -13.700 -7.896 2.565 1.00 0.00 C ATOM 713 CG LEU A 46 -13.106 -9.215 3.060 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.604 -9.247 2.822 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.419 -9.420 4.535 1.00 0.00 C ATOM 0 H LEU A 46 -15.948 -8.257 0.641 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.607 -8.124 3.531 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.342 -7.717 1.551 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.312 -7.090 3.187 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.559 -10.030 2.496 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.199 -10.193 3.181 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.402 -9.147 1.755 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.133 -8.424 3.359 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -12.989 -10.364 4.871 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -12.994 -8.601 5.115 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.499 -9.443 4.678 1.00 0.00 H new ATOM 727 N ARG A 47 -16.412 -5.811 3.261 1.00 0.00 N ATOM 728 CA ARG A 47 -16.893 -4.440 3.149 1.00 0.00 C ATOM 729 C ARG A 47 -16.181 -3.531 4.147 1.00 0.00 C ATOM 730 O ARG A 47 -16.169 -3.799 5.349 1.00 0.00 O ATOM 731 CB ARG A 47 -18.404 -4.386 3.381 1.00 0.00 C ATOM 732 CG ARG A 47 -19.011 -3.015 3.130 1.00 0.00 C ATOM 733 CD ARG A 47 -20.270 -2.803 3.956 1.00 0.00 C ATOM 734 NE ARG A 47 -21.044 -1.657 3.488 1.00 0.00 N ATOM 735 CZ ARG A 47 -22.078 -1.149 4.151 1.00 0.00 C ATOM 736 NH1 ARG A 47 -22.458 -1.683 5.303 1.00 0.00 N ATOM 737 NH2 ARG A 47 -22.732 -0.104 3.661 1.00 0.00 N ATOM 0 H ARG A 47 -16.699 -6.290 4.115 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.675 -4.086 2.141 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -18.889 -5.113 2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.616 -4.685 4.407 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.281 -2.243 3.373 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -19.247 -2.909 2.071 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -20.888 -3.700 3.912 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -19.997 -2.654 5.001 1.00 0.00 H new ATOM 0 HE ARG A 47 -20.777 -1.223 2.605 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -21.957 -2.486 5.683 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -23.252 -1.291 5.810 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -22.441 0.310 2.775 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -23.525 0.286 4.170 1.00 0.00 H new ATOM 751 N CYS A 48 -15.589 -2.454 3.641 1.00 0.00 N ATOM 752 CA CYS A 48 -14.874 -1.505 4.487 1.00 0.00 C ATOM 753 C CYS A 48 -15.849 -0.680 5.321 1.00 0.00 C ATOM 754 O CYS A 48 -16.836 -0.155 4.806 1.00 0.00 O ATOM 755 CB CYS A 48 -14.008 -0.580 3.631 1.00 0.00 C ATOM 756 SG CYS A 48 -12.658 0.232 4.546 1.00 0.00 S ATOM 0 H CYS A 48 -15.590 -2.217 2.649 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.232 -2.070 5.163 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.581 -1.156 2.810 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.643 0.186 3.186 1.00 0.00 H new ATOM 0 HG CYS A 48 -12.827 0.048 5.822 1.00 0.00 H new ATOM 761 N LYS A 49 -15.564 -0.568 6.614 1.00 0.00 N ATOM 762 CA LYS A 49 -16.413 0.195 7.522 1.00 0.00 C ATOM 763 C LYS A 49 -16.046 1.675 7.495 1.00 0.00 C ATOM 764 O LYS A 49 -16.376 2.423 8.415 1.00 0.00 O ATOM 765 CB LYS A 49 -16.286 -0.347 8.948 1.00 0.00 C ATOM 766 CG LYS A 49 -14.936 -0.071 9.586 1.00 0.00 C ATOM 767 CD LYS A 49 -15.026 -0.064 11.103 1.00 0.00 C ATOM 768 CE LYS A 49 -13.910 0.761 11.724 1.00 0.00 C ATOM 769 NZ LYS A 49 -12.695 -0.059 11.987 1.00 0.00 N ATOM 0 H LYS A 49 -14.751 -0.996 7.057 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.446 0.089 7.190 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -17.068 0.094 9.566 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -16.459 -1.423 8.935 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -14.220 -0.829 9.267 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.558 0.891 9.239 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -15.991 0.339 11.409 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -14.975 -1.087 11.476 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -13.655 1.586 11.059 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -14.260 1.201 12.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -11.847 0.533 11.881 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -12.734 -0.438 12.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -12.654 -0.846 11.309 1.00 0.00 H new ATOM 783 N ASN A 50 -15.362 2.092 6.434 1.00 0.00 N ATOM 784 CA ASN A 50 -14.952 3.484 6.288 1.00 0.00 C ATOM 785 C ASN A 50 -15.354 4.028 4.920 1.00 0.00 C ATOM 786 O ASN A 50 -16.089 5.012 4.823 1.00 0.00 O ATOM 787 CB ASN A 50 -13.439 3.613 6.475 1.00 0.00 C ATOM 788 CG ASN A 50 -12.975 3.079 7.817 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.249 3.670 8.861 1.00 0.00 O ATOM 790 ND2 ASN A 50 -12.268 1.955 7.793 1.00 0.00 N ATOM 0 H ASN A 50 -15.080 1.486 5.663 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.458 4.069 7.056 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.930 3.074 5.676 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.152 4.661 6.385 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.928 1.547 8.664 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -12.065 1.499 6.903 1.00 0.00 H new ATOM 797 N CYS A 51 -14.869 3.382 3.866 1.00 0.00 N ATOM 798 CA CYS A 51 -15.177 3.800 2.504 1.00 0.00 C ATOM 799 C CYS A 51 -16.348 3.000 1.941 1.00 0.00 C ATOM 800 O CYS A 51 -16.982 3.407 0.967 1.00 0.00 O ATOM 801 CB CYS A 51 -13.950 3.629 1.605 1.00 0.00 C ATOM 802 SG CYS A 51 -13.356 1.912 1.477 1.00 0.00 S ATOM 0 H CYS A 51 -14.260 2.566 3.929 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.457 4.853 2.529 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.191 3.994 0.607 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.143 4.254 1.987 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.004 1.486 2.654 1.00 0.00 H new ATOM 807 N LYS A 52 -16.631 1.859 2.561 1.00 0.00 N ATOM 808 CA LYS A 52 -17.726 1.002 2.125 1.00 0.00 C ATOM 809 C LYS A 52 -17.459 0.444 0.731 1.00 0.00 C ATOM 810 O LYS A 52 -18.274 0.598 -0.179 1.00 0.00 O ATOM 811 CB LYS A 52 -19.044 1.780 2.130 1.00 0.00 C ATOM 812 CG LYS A 52 -19.363 2.427 3.467 1.00 0.00 C ATOM 813 CD LYS A 52 -19.708 1.388 4.521 1.00 0.00 C ATOM 814 CE LYS A 52 -20.462 2.007 5.688 1.00 0.00 C ATOM 815 NZ LYS A 52 -19.537 2.533 6.729 1.00 0.00 N ATOM 0 H LYS A 52 -16.116 1.507 3.368 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.801 0.168 2.823 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -19.003 2.553 1.362 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.856 1.105 1.860 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -18.508 3.015 3.801 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -20.198 3.117 3.348 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -20.313 0.600 4.072 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -18.793 0.920 4.885 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -21.096 2.815 5.323 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -21.121 1.261 6.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -20.089 2.947 7.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -18.950 1.757 7.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -18.925 3.263 6.313 1.00 0.00 H new ATOM 829 N THR A 53 -16.311 -0.207 0.569 1.00 0.00 N ATOM 830 CA THR A 53 -15.936 -0.788 -0.714 1.00 0.00 C ATOM 831 C THR A 53 -16.083 -2.305 -0.694 1.00 0.00 C ATOM 832 O THR A 53 -15.844 -2.948 0.327 1.00 0.00 O ATOM 833 CB THR A 53 -14.487 -0.429 -1.092 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.271 -0.664 -2.488 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.496 -1.246 -0.276 1.00 0.00 C ATOM 0 H THR A 53 -15.625 -0.345 1.311 1.00 0.00 H new ATOM 0 HA THR A 53 -16.612 -0.370 -1.460 1.00 0.00 H new ATOM 0 HB THR A 53 -14.330 0.627 -0.874 1.00 0.00 H new ATOM 0 HG1 THR A 53 -13.348 -0.431 -2.720 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.479 -0.975 -0.561 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.642 -1.042 0.785 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.655 -2.307 -0.467 1.00 0.00 H new ATOM 843 N ASN A 54 -16.476 -2.872 -1.830 1.00 0.00 N ATOM 844 CA ASN A 54 -16.655 -4.315 -1.943 1.00 0.00 C ATOM 845 C ASN A 54 -15.434 -4.965 -2.587 1.00 0.00 C ATOM 846 O ASN A 54 -14.951 -4.512 -3.625 1.00 0.00 O ATOM 847 CB ASN A 54 -17.907 -4.633 -2.762 1.00 0.00 C ATOM 848 CG ASN A 54 -19.182 -4.465 -1.958 1.00 0.00 C ATOM 849 OD1 ASN A 54 -19.967 -5.403 -1.817 1.00 0.00 O ATOM 850 ND2 ASN A 54 -19.393 -3.267 -1.427 1.00 0.00 N ATOM 0 H ASN A 54 -16.677 -2.354 -2.686 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.774 -4.721 -0.938 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.942 -3.981 -3.635 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -17.846 -5.657 -3.131 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -20.234 -3.094 -0.876 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -18.714 -2.519 -1.570 1.00 0.00 H new ATOM 857 N ILE A 55 -14.940 -6.030 -1.964 1.00 0.00 N ATOM 858 CA ILE A 55 -13.777 -6.744 -2.477 1.00 0.00 C ATOM 859 C ILE A 55 -13.778 -8.198 -2.017 1.00 0.00 C ATOM 860 O ILE A 55 -14.136 -8.500 -0.879 1.00 0.00 O ATOM 861 CB ILE A 55 -12.464 -6.076 -2.028 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.366 -6.068 -0.502 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.376 -4.660 -2.578 1.00 0.00 C ATOM 864 CD1 ILE A 55 -11.029 -5.584 0.016 1.00 0.00 C ATOM 0 H ILE A 55 -15.327 -6.417 -1.103 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.839 -6.710 -3.565 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.627 -6.651 -2.423 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.154 -5.432 -0.099 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.548 -7.076 -0.129 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.443 -4.201 -2.252 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.405 -4.690 -3.667 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.217 -4.073 -2.209 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.032 -5.605 1.106 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.237 -6.233 -0.358 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.854 -4.564 -0.327 1.00 0.00 H new ATOM 876 N HIS A 56 -13.373 -9.095 -2.911 1.00 0.00 N ATOM 877 CA HIS A 56 -13.324 -10.519 -2.596 1.00 0.00 C ATOM 878 C HIS A 56 -12.295 -10.799 -1.506 1.00 0.00 C ATOM 879 O HIS A 56 -11.423 -9.974 -1.235 1.00 0.00 O ATOM 880 CB HIS A 56 -12.990 -11.328 -3.850 1.00 0.00 C ATOM 881 CG HIS A 56 -14.138 -11.458 -4.803 1.00 0.00 C ATOM 882 ND1 HIS A 56 -14.111 -10.956 -6.087 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.352 -12.038 -4.653 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.258 -11.221 -6.685 1.00 0.00 C ATOM 885 NE2 HIS A 56 -16.029 -11.877 -5.837 1.00 0.00 N ATOM 0 H HIS A 56 -13.074 -8.862 -3.858 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.306 -10.820 -2.229 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.153 -10.856 -4.365 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.661 -12.324 -3.553 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.327 -10.458 -6.509 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.720 -12.535 -3.767 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.521 -10.948 -7.696 1.00 0.00 H new ATOM 893 N GLU A 57 -12.403 -11.969 -0.883 1.00 0.00 N ATOM 894 CA GLU A 57 -11.482 -12.356 0.179 1.00 0.00 C ATOM 895 C GLU A 57 -10.037 -12.307 -0.310 1.00 0.00 C ATOM 896 O GLU A 57 -9.098 -12.377 0.485 1.00 0.00 O ATOM 897 CB GLU A 57 -11.813 -13.762 0.684 1.00 0.00 C ATOM 898 CG GLU A 57 -11.261 -14.057 2.069 1.00 0.00 C ATOM 899 CD GLU A 57 -11.311 -15.532 2.415 1.00 0.00 C ATOM 900 OE1 GLU A 57 -11.123 -16.363 1.502 1.00 0.00 O ATOM 901 OE2 GLU A 57 -11.539 -15.856 3.600 1.00 0.00 O ATOM 0 H GLU A 57 -13.118 -12.664 -1.095 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.595 -11.647 0.999 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.896 -13.888 0.699 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.417 -14.494 -0.019 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.230 -13.709 2.127 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.829 -13.494 2.810 1.00 0.00 H new ATOM 908 N HIS A 58 -9.866 -12.187 -1.622 1.00 0.00 N ATOM 909 CA HIS A 58 -8.535 -12.128 -2.218 1.00 0.00 C ATOM 910 C HIS A 58 -8.243 -10.731 -2.758 1.00 0.00 C ATOM 911 O HIS A 58 -7.085 -10.352 -2.932 1.00 0.00 O ATOM 912 CB HIS A 58 -8.410 -13.158 -3.341 1.00 0.00 C ATOM 913 CG HIS A 58 -9.598 -13.197 -4.253 1.00 0.00 C ATOM 914 ND1 HIS A 58 -9.846 -12.233 -5.207 1.00 0.00 N ATOM 915 CD2 HIS A 58 -10.607 -14.093 -4.354 1.00 0.00 C ATOM 916 CE1 HIS A 58 -10.957 -12.533 -5.854 1.00 0.00 C ATOM 917 NE2 HIS A 58 -11.439 -13.657 -5.356 1.00 0.00 N ATOM 0 H HIS A 58 -10.632 -12.129 -2.293 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.806 -12.358 -1.441 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.519 -12.937 -3.928 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -8.266 -14.146 -2.903 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -10.734 -14.985 -3.758 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -11.397 -11.957 -6.655 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -12.291 -14.125 -5.665 1.00 0.00 H new ATOM 925 N CYS A 59 -9.300 -9.971 -3.021 1.00 0.00 N ATOM 926 CA CYS A 59 -9.158 -8.617 -3.542 1.00 0.00 C ATOM 927 C CYS A 59 -8.795 -7.640 -2.428 1.00 0.00 C ATOM 928 O CYS A 59 -8.703 -6.434 -2.652 1.00 0.00 O ATOM 929 CB CYS A 59 -10.454 -8.171 -4.223 1.00 0.00 C ATOM 930 SG CYS A 59 -10.850 -9.095 -5.743 1.00 0.00 S ATOM 0 H CYS A 59 -10.265 -10.270 -2.882 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.352 -8.620 -4.276 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.279 -8.280 -3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.379 -7.111 -4.464 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.645 -8.385 -6.487 1.00 0.00 H new ATOM 935 N GLN A 60 -8.588 -8.171 -1.227 1.00 0.00 N ATOM 936 CA GLN A 60 -8.235 -7.347 -0.078 1.00 0.00 C ATOM 937 C GLN A 60 -6.723 -7.303 0.117 1.00 0.00 C ATOM 938 O GLN A 60 -6.173 -6.294 0.559 1.00 0.00 O ATOM 939 CB GLN A 60 -8.909 -7.882 1.187 1.00 0.00 C ATOM 940 CG GLN A 60 -8.206 -9.089 1.787 1.00 0.00 C ATOM 941 CD GLN A 60 -8.575 -9.317 3.239 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.825 -8.369 3.985 1.00 0.00 O ATOM 943 NE2 GLN A 60 -8.612 -10.579 3.650 1.00 0.00 N ATOM 0 H GLN A 60 -8.659 -9.168 -1.025 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.588 -6.333 -0.268 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.948 -7.087 1.932 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.939 -8.151 0.954 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.459 -9.977 1.208 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -7.127 -8.953 1.707 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.398 -11.334 2.998 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -8.855 -10.793 4.617 1.00 0.00 H new ATOM 952 N SER A 61 -6.057 -8.404 -0.215 1.00 0.00 N ATOM 953 CA SER A 61 -4.608 -8.493 -0.072 1.00 0.00 C ATOM 954 C SER A 61 -3.923 -7.303 -0.737 1.00 0.00 C ATOM 955 O SER A 61 -2.844 -6.882 -0.320 1.00 0.00 O ATOM 956 CB SER A 61 -4.094 -9.798 -0.682 1.00 0.00 C ATOM 957 OG SER A 61 -2.733 -10.015 -0.350 1.00 0.00 O ATOM 0 H SER A 61 -6.497 -9.247 -0.585 1.00 0.00 H new ATOM 0 HA SER A 61 -4.370 -8.479 0.992 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.697 -10.633 -0.324 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.207 -9.766 -1.766 1.00 0.00 H new ATOM 0 HG SER A 61 -2.429 -10.856 -0.750 1.00 0.00 H new ATOM 963 N TYR A 62 -4.558 -6.766 -1.772 1.00 0.00 N ATOM 964 CA TYR A 62 -4.009 -5.626 -2.497 1.00 0.00 C ATOM 965 C TYR A 62 -4.413 -4.313 -1.834 1.00 0.00 C ATOM 966 O TYR A 62 -3.746 -3.291 -1.996 1.00 0.00 O ATOM 967 CB TYR A 62 -4.485 -5.642 -3.951 1.00 0.00 C ATOM 968 CG TYR A 62 -4.701 -7.034 -4.502 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.652 -7.943 -4.577 1.00 0.00 C ATOM 970 CD2 TYR A 62 -5.953 -7.440 -4.946 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.845 -9.215 -5.080 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.155 -8.711 -5.449 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.098 -9.594 -5.515 1.00 0.00 C ATOM 974 OH TYR A 62 -5.294 -10.861 -6.016 1.00 0.00 O ATOM 0 H TYR A 62 -5.453 -7.101 -2.128 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.922 -5.704 -2.476 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.417 -5.082 -4.026 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.752 -5.125 -4.570 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.670 -7.650 -4.236 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.783 -6.750 -4.897 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -3.019 -9.909 -5.132 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.135 -9.011 -5.789 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.233 -10.968 -6.277 1.00 0.00 H new ATOM 984 N VAL A 63 -5.510 -4.349 -1.084 1.00 0.00 N ATOM 985 CA VAL A 63 -6.003 -3.163 -0.393 1.00 0.00 C ATOM 986 C VAL A 63 -6.075 -3.395 1.112 1.00 0.00 C ATOM 987 O VAL A 63 -6.987 -2.909 1.781 1.00 0.00 O ATOM 988 CB VAL A 63 -7.396 -2.753 -0.906 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.386 -2.606 -2.419 1.00 0.00 C ATOM 990 CG2 VAL A 63 -8.444 -3.766 -0.468 1.00 0.00 C ATOM 0 H VAL A 63 -6.074 -5.186 -0.939 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.297 -2.359 -0.600 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.654 -1.787 -0.473 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.379 -2.316 -2.763 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.665 -1.841 -2.705 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.107 -3.556 -2.875 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.422 -3.461 -0.839 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -8.193 -4.747 -0.871 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.468 -3.817 0.621 1.00 0.00 H new ATOM 1000 N GLU A 64 -5.107 -4.139 1.638 1.00 0.00 N ATOM 1001 CA GLU A 64 -5.062 -4.435 3.065 1.00 0.00 C ATOM 1002 C GLU A 64 -4.337 -3.330 3.828 1.00 0.00 C ATOM 1003 O GLU A 64 -4.568 -3.129 5.019 1.00 0.00 O ATOM 1004 CB GLU A 64 -4.369 -5.777 3.309 1.00 0.00 C ATOM 1005 CG GLU A 64 -2.927 -5.813 2.831 1.00 0.00 C ATOM 1006 CD GLU A 64 -2.059 -6.736 3.664 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -2.230 -6.754 4.901 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -1.209 -7.440 3.079 1.00 0.00 O ATOM 0 H GLU A 64 -4.344 -4.547 1.098 1.00 0.00 H new ATOM 0 HA GLU A 64 -6.088 -4.492 3.430 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -4.395 -6.001 4.375 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.930 -6.563 2.804 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -2.901 -6.137 1.791 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.513 -4.805 2.862 1.00 0.00 H new ATOM 1015 N MET A 65 -3.459 -2.617 3.130 1.00 0.00 N ATOM 1016 CA MET A 65 -2.700 -1.532 3.741 1.00 0.00 C ATOM 1017 C MET A 65 -2.770 -0.271 2.885 1.00 0.00 C ATOM 1018 O MET A 65 -1.818 0.507 2.832 1.00 0.00 O ATOM 1019 CB MET A 65 -1.241 -1.948 3.937 1.00 0.00 C ATOM 1020 CG MET A 65 -1.033 -2.907 5.098 1.00 0.00 C ATOM 1021 SD MET A 65 -1.705 -2.276 6.648 1.00 0.00 S ATOM 1022 CE MET A 65 -2.650 -3.691 7.208 1.00 0.00 C ATOM 0 H MET A 65 -3.256 -2.771 2.142 1.00 0.00 H new ATOM 0 HA MET A 65 -3.142 -1.316 4.714 1.00 0.00 H new ATOM 0 HB2 MET A 65 -0.879 -2.415 3.021 1.00 0.00 H new ATOM 0 HB3 MET A 65 -0.636 -1.056 4.100 1.00 0.00 H new ATOM 0 HG2 MET A 65 -1.504 -3.862 4.864 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.033 -3.098 5.220 1.00 0.00 H new ATOM 0 HE1 MET A 65 -3.613 -3.356 7.592 1.00 0.00 H new ATOM 0 HE2 MET A 65 -2.810 -4.375 6.374 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.103 -4.204 7.999 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.903 -0.076 2.219 1.00 0.00 N ATOM 1033 CA GLN A 66 -4.096 1.091 1.365 1.00 0.00 C ATOM 1034 C GLN A 66 -4.804 2.209 2.123 1.00 0.00 C ATOM 1035 O GLN A 66 -5.777 1.968 2.837 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.902 0.711 0.122 1.00 0.00 C ATOM 1037 CG GLN A 66 -4.672 1.641 -1.059 1.00 0.00 C ATOM 1038 CD GLN A 66 -3.510 1.203 -1.929 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -2.432 0.880 -1.428 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -3.723 1.189 -3.240 1.00 0.00 N ATOM 0 H GLN A 66 -4.701 -0.710 2.254 1.00 0.00 H new ATOM 0 HA GLN A 66 -3.114 1.451 1.057 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -4.644 -0.306 -0.172 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.963 0.711 0.373 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.578 1.685 -1.664 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -4.485 2.650 -0.691 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -4.632 1.465 -3.612 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -2.978 0.903 -3.875 1.00 0.00 H new ATOM 1049 N ARG A 67 -4.308 3.431 1.963 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.892 4.587 2.633 1.00 0.00 C ATOM 1051 C ARG A 67 -6.370 4.730 2.282 1.00 0.00 C ATOM 1052 O ARG A 67 -6.722 4.995 1.132 1.00 0.00 O ATOM 1053 CB ARG A 67 -4.139 5.861 2.248 1.00 0.00 C ATOM 1054 CG ARG A 67 -2.651 5.805 2.552 1.00 0.00 C ATOM 1055 CD ARG A 67 -1.891 6.900 1.819 1.00 0.00 C ATOM 1056 NE ARG A 67 -0.501 6.528 1.568 1.00 0.00 N ATOM 1057 CZ ARG A 67 0.427 7.386 1.159 1.00 0.00 C ATOM 1058 NH1 ARG A 67 0.115 8.658 0.956 1.00 0.00 N ATOM 1059 NH2 ARG A 67 1.671 6.971 0.953 1.00 0.00 N ATOM 0 H ARG A 67 -3.503 3.647 1.375 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.805 4.434 3.709 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.277 6.046 1.183 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -4.578 6.706 2.778 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -2.494 5.908 3.626 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -2.256 4.831 2.264 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -2.386 7.113 0.871 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -1.920 7.817 2.407 1.00 0.00 H new ATOM 0 HE ARG A 67 -0.228 5.556 1.715 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -0.840 8.980 1.114 1.00 0.00 H new ATOM 0 HH12 ARG A 67 0.830 9.315 0.642 1.00 0.00 H new ATOM 0 HH21 ARG A 67 1.915 5.993 1.109 1.00 0.00 H new ATOM 0 HH22 ARG A 67 2.383 7.630 0.639 1.00 0.00 H new ATOM 1073 N CYS A 68 -7.230 4.552 3.279 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.670 4.660 3.076 1.00 0.00 C ATOM 1075 C CYS A 68 -9.120 6.116 3.140 1.00 0.00 C ATOM 1076 O CYS A 68 -9.257 6.688 4.221 1.00 0.00 O ATOM 1077 CB CYS A 68 -9.417 3.837 4.127 1.00 0.00 C ATOM 1078 SG CYS A 68 -11.224 3.807 3.901 1.00 0.00 S ATOM 0 H CYS A 68 -6.955 4.332 4.236 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.903 4.269 2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -9.042 2.814 4.106 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -9.192 4.239 5.115 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.516 3.140 2.824 1.00 0.00 H new