USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=16 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 152:sc= -2.13! USER MOD Set 1.2: A 34 CYS SG : rot 170:sc= -1.81 USER MOD Set 1.3: A 56 HIS : no HE2:sc= 0.361 K(o=-5.9,f=-8) USER MOD Set 1.4: A 58 HIS : no HD1:sc= -1.06 X(o=-5.9,f=-6.3) USER MOD Set 1.5: A 59 CYS SG : rot -159:sc= -1.28 USER MOD Set 2.1: A 18 HIS : no HD1:sc= -2.74! X(o=-2.3!,f=-2.5) USER MOD Set 2.2: A 48 CYS SG : rot 143:sc= 1.07 USER MOD Set 2.3: A 49 LYS NZ :NH3+ -152:sc= 0.246 (180deg=0) USER MOD Set 2.4: A 50 ASN : amide:sc= -0.204 K(o=-2.3,f=-5.5) USER MOD Set 2.5: A 51 CYS SG : rot -55:sc= 0.726 USER MOD Set 2.6: A 68 CYS SG : rot 86:sc= -1.43 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+ 149:sc= -0.121 (180deg=-1.3) USER MOD Single : A 23 HIS : no HE2:sc= -0.857 K(o=-0.86,f=-3.9) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.334) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.69 K(o=-0.69,f=-2.6!) USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 43 LYS NZ :NH3+ -123:sc= 0.314 (180deg=-0.271) USER MOD Single : A 52 LYS NZ :NH3+ -136:sc= 0.425 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 128:sc= -0.37 USER MOD Single : A 54 ASN : amide:sc= -2.52! C(o=-2.5!,f=-3.2!) USER MOD Single : A 60 GLN : amide:sc= -0.0689 K(o=-0.069,f=-0.74) 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 -3.953 4.667 7.694 1.00 0.00 N ATOM 193 CA LYS A 16 -5.310 4.198 7.949 1.00 0.00 C ATOM 194 C LYS A 16 -5.638 2.985 7.084 1.00 0.00 C ATOM 195 O LYS A 16 -6.215 3.101 6.002 1.00 0.00 O ATOM 196 CB LYS A 16 -6.318 5.318 7.678 1.00 0.00 C ATOM 197 CG LYS A 16 -6.270 5.849 6.255 1.00 0.00 C ATOM 198 CD LYS A 16 -6.874 7.239 6.158 1.00 0.00 C ATOM 199 CE LYS A 16 -6.282 8.025 4.999 1.00 0.00 C ATOM 200 NZ LYS A 16 -6.298 9.492 5.256 1.00 0.00 N ATOM 0 HA LYS A 16 -5.375 3.904 8.997 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -7.323 4.949 7.886 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.131 6.139 8.370 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.236 5.876 5.910 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.809 5.170 5.594 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -7.954 7.159 6.031 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.701 7.778 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -5.257 7.698 4.825 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -6.844 7.810 4.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.886 9.992 4.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.278 9.809 5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.741 9.701 6.109 1.00 0.00 H new ATOM 214 N PRO A 17 -5.263 1.792 7.570 1.00 0.00 N ATOM 215 CA PRO A 17 -5.509 0.535 6.858 1.00 0.00 C ATOM 216 C PRO A 17 -6.988 0.167 6.825 1.00 0.00 C ATOM 217 O PRO A 17 -7.666 0.187 7.853 1.00 0.00 O ATOM 218 CB PRO A 17 -4.720 -0.494 7.671 1.00 0.00 C ATOM 219 CG PRO A 17 -4.636 0.089 9.040 1.00 0.00 C ATOM 220 CD PRO A 17 -4.571 1.580 8.852 1.00 0.00 C ATOM 0 HA PRO A 17 -5.208 0.594 5.812 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.224 -1.460 7.682 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -3.729 -0.657 7.248 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.503 -0.192 9.638 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.754 -0.277 9.567 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.064 2.110 9.667 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.541 1.936 8.817 1.00 0.00 H new ATOM 228 N HIS A 18 -7.484 -0.170 5.639 1.00 0.00 N ATOM 229 CA HIS A 18 -8.884 -0.545 5.473 1.00 0.00 C ATOM 230 C HIS A 18 -9.320 -1.515 6.567 1.00 0.00 C ATOM 231 O HIS A 18 -8.506 -2.262 7.110 1.00 0.00 O ATOM 232 CB HIS A 18 -9.106 -1.175 4.098 1.00 0.00 C ATOM 233 CG HIS A 18 -8.969 -0.204 2.965 1.00 0.00 C ATOM 234 ND1 HIS A 18 -9.961 0.685 2.611 1.00 0.00 N ATOM 235 CD2 HIS A 18 -7.946 0.014 2.106 1.00 0.00 C ATOM 236 CE1 HIS A 18 -9.556 1.407 1.582 1.00 0.00 C ATOM 237 NE2 HIS A 18 -8.336 1.020 1.256 1.00 0.00 N ATOM 0 H HIS A 18 -6.937 -0.191 4.778 1.00 0.00 H new ATOM 0 HA HIS A 18 -9.488 0.359 5.551 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -8.391 -1.986 3.959 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -10.101 -1.619 4.067 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -7.000 -0.506 2.092 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -10.126 2.182 1.091 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -7.775 1.405 0.497 1.00 0.00 H new ATOM 245 N LYS A 19 -10.609 -1.498 6.886 1.00 0.00 N ATOM 246 CA LYS A 19 -11.155 -2.376 7.915 1.00 0.00 C ATOM 247 C LYS A 19 -12.444 -3.037 7.438 1.00 0.00 C ATOM 248 O LYS A 19 -13.542 -2.602 7.786 1.00 0.00 O ATOM 249 CB LYS A 19 -11.419 -1.587 9.200 1.00 0.00 C ATOM 250 CG LYS A 19 -10.209 -1.489 10.113 1.00 0.00 C ATOM 251 CD LYS A 19 -10.010 -2.765 10.914 1.00 0.00 C ATOM 252 CE LYS A 19 -8.549 -2.970 11.283 1.00 0.00 C ATOM 253 NZ LYS A 19 -8.385 -3.993 12.352 1.00 0.00 N ATOM 0 H LYS A 19 -11.296 -0.886 6.447 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.421 -3.156 8.119 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.748 -0.582 8.938 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.237 -2.059 9.744 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -9.318 -1.289 9.518 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -10.333 -0.647 10.794 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.613 -2.724 11.821 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.363 -3.618 10.335 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.991 -3.276 10.398 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.123 -2.024 11.617 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.375 -4.103 12.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -8.897 -3.689 13.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.769 -4.902 12.024 1.00 0.00 H new ATOM 267 N PHE A 20 -12.303 -4.090 6.640 1.00 0.00 N ATOM 268 CA PHE A 20 -13.457 -4.812 6.116 1.00 0.00 C ATOM 269 C PHE A 20 -13.943 -5.859 7.114 1.00 0.00 C ATOM 270 O PHE A 20 -13.252 -6.180 8.081 1.00 0.00 O ATOM 271 CB PHE A 20 -13.105 -5.483 4.786 1.00 0.00 C ATOM 272 CG PHE A 20 -12.098 -4.717 3.977 1.00 0.00 C ATOM 273 CD1 PHE A 20 -12.500 -3.687 3.142 1.00 0.00 C ATOM 274 CD2 PHE A 20 -10.750 -5.028 4.050 1.00 0.00 C ATOM 275 CE1 PHE A 20 -11.576 -2.980 2.396 1.00 0.00 C ATOM 276 CE2 PHE A 20 -9.821 -4.324 3.307 1.00 0.00 C ATOM 277 CZ PHE A 20 -10.235 -3.300 2.478 1.00 0.00 C ATOM 0 H PHE A 20 -11.401 -4.463 6.342 1.00 0.00 H new ATOM 0 HA PHE A 20 -14.259 -4.093 5.951 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.716 -6.482 4.984 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.015 -5.605 4.198 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.548 -3.434 3.073 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -10.421 -5.830 4.695 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -11.902 -2.178 1.750 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -8.773 -4.574 3.375 1.00 0.00 H new ATOM 0 HZ PHE A 20 -9.511 -2.750 1.895 1.00 0.00 H new ATOM 287 N LYS A 21 -15.138 -6.388 6.872 1.00 0.00 N ATOM 288 CA LYS A 21 -15.718 -7.399 7.747 1.00 0.00 C ATOM 289 C LYS A 21 -16.678 -8.300 6.976 1.00 0.00 C ATOM 290 O LYS A 21 -17.309 -7.868 6.011 1.00 0.00 O ATOM 291 CB LYS A 21 -16.452 -6.734 8.913 1.00 0.00 C ATOM 292 CG LYS A 21 -15.523 -6.165 9.972 1.00 0.00 C ATOM 293 CD LYS A 21 -16.182 -6.147 11.341 1.00 0.00 C ATOM 294 CE LYS A 21 -17.028 -4.898 11.535 1.00 0.00 C ATOM 295 NZ LYS A 21 -18.287 -4.952 10.743 1.00 0.00 N ATOM 0 H LYS A 21 -15.723 -6.133 6.077 1.00 0.00 H new ATOM 0 HA LYS A 21 -14.907 -8.013 8.139 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -17.081 -5.933 8.526 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -17.115 -7.464 9.378 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.611 -6.760 10.014 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -15.231 -5.152 9.695 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -16.807 -7.033 11.457 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.416 -6.193 12.115 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -17.269 -4.783 12.592 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -16.452 -4.020 11.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -19.034 -4.428 11.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -18.128 -4.523 9.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -18.580 -5.943 10.623 1.00 0.00 H new ATOM 309 N ASP A 22 -16.785 -9.551 7.409 1.00 0.00 N ATOM 310 CA ASP A 22 -17.670 -10.512 6.761 1.00 0.00 C ATOM 311 C ASP A 22 -19.104 -9.991 6.725 1.00 0.00 C ATOM 312 O ASP A 22 -19.777 -9.926 7.754 1.00 0.00 O ATOM 313 CB ASP A 22 -17.621 -11.856 7.489 1.00 0.00 C ATOM 314 CG ASP A 22 -17.944 -11.727 8.965 1.00 0.00 C ATOM 315 OD1 ASP A 22 -17.070 -11.259 9.725 1.00 0.00 O ATOM 316 OD2 ASP A 22 -19.070 -12.093 9.359 1.00 0.00 O ATOM 0 H ASP A 22 -16.270 -9.924 8.206 1.00 0.00 H new ATOM 0 HA ASP A 22 -17.326 -10.651 5.736 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -18.328 -12.544 7.024 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -16.629 -12.292 7.374 1.00 0.00 H new ATOM 321 N HIS A 23 -19.564 -9.621 5.535 1.00 0.00 N ATOM 322 CA HIS A 23 -20.918 -9.105 5.365 1.00 0.00 C ATOM 323 C HIS A 23 -21.541 -9.629 4.075 1.00 0.00 C ATOM 324 O HIS A 23 -20.838 -10.098 3.179 1.00 0.00 O ATOM 325 CB HIS A 23 -20.906 -7.576 5.355 1.00 0.00 C ATOM 326 CG HIS A 23 -22.254 -6.966 5.589 1.00 0.00 C ATOM 327 ND1 HIS A 23 -23.176 -6.769 4.583 1.00 0.00 N ATOM 328 CD2 HIS A 23 -22.834 -6.509 6.724 1.00 0.00 C ATOM 329 CE1 HIS A 23 -24.264 -6.216 5.089 1.00 0.00 C ATOM 330 NE2 HIS A 23 -24.082 -6.048 6.386 1.00 0.00 N ATOM 0 H HIS A 23 -19.020 -9.669 4.674 1.00 0.00 H new ATOM 0 HA HIS A 23 -21.520 -9.451 6.205 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -20.217 -7.221 6.122 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -20.521 -7.230 4.396 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -23.040 -7.012 3.602 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -22.396 -6.507 7.711 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -25.152 -5.947 4.536 1.00 0.00 H new ATOM 338 N PHE A 24 -22.864 -9.547 3.987 1.00 0.00 N ATOM 339 CA PHE A 24 -23.583 -10.015 2.807 1.00 0.00 C ATOM 340 C PHE A 24 -24.166 -8.842 2.025 1.00 0.00 C ATOM 341 O PHE A 24 -24.698 -7.897 2.607 1.00 0.00 O ATOM 342 CB PHE A 24 -24.700 -10.979 3.212 1.00 0.00 C ATOM 343 CG PHE A 24 -24.198 -12.308 3.698 1.00 0.00 C ATOM 344 CD1 PHE A 24 -23.867 -12.494 5.031 1.00 0.00 C ATOM 345 CD2 PHE A 24 -24.056 -13.372 2.822 1.00 0.00 C ATOM 346 CE1 PHE A 24 -23.406 -13.716 5.482 1.00 0.00 C ATOM 347 CE2 PHE A 24 -23.595 -14.597 3.267 1.00 0.00 C ATOM 348 CZ PHE A 24 -23.269 -14.769 4.598 1.00 0.00 C ATOM 0 H PHE A 24 -23.461 -9.161 4.719 1.00 0.00 H new ATOM 0 HA PHE A 24 -22.875 -10.540 2.166 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -25.301 -10.518 3.996 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -25.359 -11.139 2.358 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -23.971 -11.674 5.726 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -24.308 -13.243 1.780 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -23.153 -13.848 6.524 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -23.490 -15.419 2.574 1.00 0.00 H new ATOM 0 HZ PHE A 24 -22.908 -15.725 4.947 1.00 0.00 H new ATOM 358 N PHE A 25 -24.062 -8.910 0.702 1.00 0.00 N ATOM 359 CA PHE A 25 -24.577 -7.854 -0.161 1.00 0.00 C ATOM 360 C PHE A 25 -25.893 -8.275 -0.810 1.00 0.00 C ATOM 361 O PHE A 25 -25.910 -9.077 -1.743 1.00 0.00 O ATOM 362 CB PHE A 25 -23.552 -7.504 -1.242 1.00 0.00 C ATOM 363 CG PHE A 25 -22.295 -6.888 -0.698 1.00 0.00 C ATOM 364 CD1 PHE A 25 -21.375 -7.657 -0.005 1.00 0.00 C ATOM 365 CD2 PHE A 25 -22.033 -5.539 -0.880 1.00 0.00 C ATOM 366 CE1 PHE A 25 -20.216 -7.094 0.497 1.00 0.00 C ATOM 367 CE2 PHE A 25 -20.877 -4.971 -0.381 1.00 0.00 C ATOM 368 CZ PHE A 25 -19.968 -5.749 0.309 1.00 0.00 C ATOM 0 H PHE A 25 -23.625 -9.686 0.204 1.00 0.00 H new ATOM 0 HA PHE A 25 -24.761 -6.974 0.455 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -23.295 -8.408 -1.794 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -24.007 -6.815 -1.953 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -21.565 -8.709 0.145 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -22.740 -4.925 -1.418 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -19.506 -7.705 1.035 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -20.684 -3.919 -0.530 1.00 0.00 H new ATOM 0 HZ PHE A 25 -19.064 -5.306 0.701 1.00 0.00 H new ATOM 378 N LYS A 26 -26.995 -7.728 -0.307 1.00 0.00 N ATOM 379 CA LYS A 26 -28.316 -8.044 -0.836 1.00 0.00 C ATOM 380 C LYS A 26 -28.317 -7.999 -2.361 1.00 0.00 C ATOM 381 O LYS A 26 -29.000 -8.787 -3.015 1.00 0.00 O ATOM 382 CB LYS A 26 -29.356 -7.066 -0.285 1.00 0.00 C ATOM 383 CG LYS A 26 -30.744 -7.667 -0.148 1.00 0.00 C ATOM 384 CD LYS A 26 -31.615 -6.852 0.793 1.00 0.00 C ATOM 385 CE LYS A 26 -33.060 -7.324 0.765 1.00 0.00 C ATOM 386 NZ LYS A 26 -33.261 -8.545 1.594 1.00 0.00 N ATOM 0 H LYS A 26 -26.999 -7.063 0.467 1.00 0.00 H new ATOM 0 HA LYS A 26 -28.574 -9.055 -0.520 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -29.026 -6.709 0.691 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -29.409 -6.197 -0.941 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -31.217 -7.720 -1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -30.664 -8.689 0.223 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -31.226 -6.928 1.808 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -31.570 -5.800 0.513 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -33.709 -6.527 1.128 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -33.355 -7.531 -0.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -34.259 -8.835 1.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -32.660 -9.313 1.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -33.004 -8.341 2.581 1.00 0.00 H new ATOM 400 N LYS A 27 -27.547 -7.072 -2.921 1.00 0.00 N ATOM 401 CA LYS A 27 -27.457 -6.925 -4.369 1.00 0.00 C ATOM 402 C LYS A 27 -26.027 -7.149 -4.850 1.00 0.00 C ATOM 403 O LYS A 27 -25.060 -6.941 -4.117 1.00 0.00 O ATOM 404 CB LYS A 27 -27.936 -5.535 -4.792 1.00 0.00 C ATOM 405 CG LYS A 27 -29.353 -5.218 -4.345 1.00 0.00 C ATOM 406 CD LYS A 27 -29.578 -3.720 -4.226 1.00 0.00 C ATOM 407 CE LYS A 27 -29.303 -3.224 -2.815 1.00 0.00 C ATOM 408 NZ LYS A 27 -27.893 -2.771 -2.651 1.00 0.00 N ATOM 0 H LYS A 27 -26.976 -6.411 -2.394 1.00 0.00 H new ATOM 0 HA LYS A 27 -28.098 -7.678 -4.826 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -27.258 -4.786 -4.382 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -27.880 -5.455 -5.878 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -30.063 -5.638 -5.058 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -29.547 -5.694 -3.384 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -28.930 -3.197 -4.929 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -30.605 -3.483 -4.502 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -29.978 -2.401 -2.581 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -29.514 -4.021 -2.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -27.814 -2.185 -1.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -27.270 -3.599 -2.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -27.609 -2.212 -3.481 1.00 0.00 H new ATOM 422 N PRO A 28 -25.887 -7.583 -6.112 1.00 0.00 N ATOM 423 CA PRO A 28 -24.579 -7.843 -6.719 1.00 0.00 C ATOM 424 C PRO A 28 -23.791 -6.561 -6.969 1.00 0.00 C ATOM 425 O PRO A 28 -24.144 -5.761 -7.835 1.00 0.00 O ATOM 426 CB PRO A 28 -24.932 -8.520 -8.046 1.00 0.00 C ATOM 427 CG PRO A 28 -26.304 -8.036 -8.365 1.00 0.00 C ATOM 428 CD PRO A 28 -26.996 -7.852 -7.043 1.00 0.00 C ATOM 0 HA PRO A 28 -23.942 -8.447 -6.072 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -24.224 -8.249 -8.829 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -24.906 -9.606 -7.956 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -26.268 -7.099 -8.920 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -26.837 -8.755 -8.987 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -27.705 -7.025 -7.072 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -27.556 -8.742 -6.755 1.00 0.00 H new ATOM 436 N LYS A 29 -22.721 -6.372 -6.204 1.00 0.00 N ATOM 437 CA LYS A 29 -21.881 -5.188 -6.342 1.00 0.00 C ATOM 438 C LYS A 29 -20.593 -5.520 -7.090 1.00 0.00 C ATOM 439 O LYS A 29 -20.261 -6.689 -7.286 1.00 0.00 O ATOM 440 CB LYS A 29 -21.549 -4.610 -4.965 1.00 0.00 C ATOM 441 CG LYS A 29 -22.651 -3.737 -4.390 1.00 0.00 C ATOM 442 CD LYS A 29 -22.472 -2.281 -4.784 1.00 0.00 C ATOM 443 CE LYS A 29 -23.804 -1.625 -5.115 1.00 0.00 C ATOM 444 NZ LYS A 29 -23.624 -0.277 -5.722 1.00 0.00 N ATOM 0 H LYS A 29 -22.415 -7.024 -5.482 1.00 0.00 H new ATOM 0 HA LYS A 29 -22.434 -4.445 -6.917 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -21.349 -5.430 -4.275 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -20.633 -4.024 -5.038 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -23.619 -4.093 -4.741 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -22.655 -3.823 -3.303 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -21.991 -1.739 -3.970 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -21.809 -2.215 -5.646 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -24.361 -2.261 -5.803 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -24.401 -1.538 -4.207 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -24.555 0.136 -5.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -23.115 0.338 -5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -23.076 -0.363 -6.602 1.00 0.00 H new ATOM 458 N PHE A 30 -19.871 -4.483 -7.503 1.00 0.00 N ATOM 459 CA PHE A 30 -18.619 -4.665 -8.229 1.00 0.00 C ATOM 460 C PHE A 30 -17.425 -4.283 -7.358 1.00 0.00 C ATOM 461 O PHE A 30 -17.418 -3.228 -6.724 1.00 0.00 O ATOM 462 CB PHE A 30 -18.621 -3.826 -9.508 1.00 0.00 C ATOM 463 CG PHE A 30 -19.388 -4.455 -10.636 1.00 0.00 C ATOM 464 CD1 PHE A 30 -20.769 -4.365 -10.687 1.00 0.00 C ATOM 465 CD2 PHE A 30 -18.727 -5.135 -11.646 1.00 0.00 C ATOM 466 CE1 PHE A 30 -21.477 -4.943 -11.723 1.00 0.00 C ATOM 467 CE2 PHE A 30 -19.430 -5.716 -12.686 1.00 0.00 C ATOM 468 CZ PHE A 30 -20.807 -5.618 -12.725 1.00 0.00 C ATOM 0 H PHE A 30 -20.131 -3.509 -7.348 1.00 0.00 H new ATOM 0 HA PHE A 30 -18.531 -5.719 -8.494 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -19.048 -2.847 -9.290 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -17.592 -3.661 -9.827 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -21.299 -3.837 -9.908 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -17.650 -5.212 -11.621 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -22.554 -4.867 -11.750 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -18.903 -6.245 -13.466 1.00 0.00 H new ATOM 0 HZ PHE A 30 -21.359 -6.068 -13.537 1.00 0.00 H new ATOM 478 N CYS A 31 -16.418 -5.149 -7.332 1.00 0.00 N ATOM 479 CA CYS A 31 -15.219 -4.905 -6.540 1.00 0.00 C ATOM 480 C CYS A 31 -14.589 -3.564 -6.905 1.00 0.00 C ATOM 481 O CYS A 31 -14.936 -2.960 -7.920 1.00 0.00 O ATOM 482 CB CYS A 31 -14.206 -6.032 -6.750 1.00 0.00 C ATOM 483 SG CYS A 31 -14.505 -7.504 -5.721 1.00 0.00 S ATOM 0 H CYS A 31 -16.409 -6.027 -7.851 1.00 0.00 H new ATOM 0 HA CYS A 31 -15.507 -4.876 -5.489 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -14.220 -6.327 -7.799 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -13.207 -5.651 -6.539 1.00 0.00 H new ATOM 0 HG CYS A 31 -14.052 -8.559 -6.331 1.00 0.00 H new ATOM 488 N ASP A 32 -13.663 -3.106 -6.071 1.00 0.00 N ATOM 489 CA ASP A 32 -12.983 -1.837 -6.306 1.00 0.00 C ATOM 490 C ASP A 32 -11.560 -2.068 -6.804 1.00 0.00 C ATOM 491 O ASP A 32 -10.882 -1.134 -7.234 1.00 0.00 O ATOM 492 CB ASP A 32 -12.959 -1.002 -5.025 1.00 0.00 C ATOM 493 CG ASP A 32 -14.150 -0.069 -4.920 1.00 0.00 C ATOM 494 OD1 ASP A 32 -15.220 -0.411 -5.465 1.00 0.00 O ATOM 495 OD2 ASP A 32 -14.011 1.002 -4.292 1.00 0.00 O ATOM 0 H ASP A 32 -13.366 -3.594 -5.226 1.00 0.00 H new ATOM 0 HA ASP A 32 -13.534 -1.294 -7.074 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -12.945 -1.667 -4.161 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -12.039 -0.418 -4.993 1.00 0.00 H new ATOM 500 N VAL A 33 -11.112 -3.318 -6.743 1.00 0.00 N ATOM 501 CA VAL A 33 -9.769 -3.671 -7.188 1.00 0.00 C ATOM 502 C VAL A 33 -9.814 -4.488 -8.474 1.00 0.00 C ATOM 503 O VAL A 33 -9.239 -4.098 -9.491 1.00 0.00 O ATOM 504 CB VAL A 33 -9.013 -4.472 -6.111 1.00 0.00 C ATOM 505 CG1 VAL A 33 -7.590 -4.762 -6.561 1.00 0.00 C ATOM 506 CG2 VAL A 33 -9.020 -3.722 -4.787 1.00 0.00 C ATOM 0 H VAL A 33 -11.659 -4.103 -6.390 1.00 0.00 H new ATOM 0 HA VAL A 33 -9.241 -2.736 -7.373 1.00 0.00 H new ATOM 0 HB VAL A 33 -9.523 -5.424 -5.966 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -7.072 -5.328 -5.787 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -7.611 -5.343 -7.483 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.065 -3.823 -6.736 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -8.482 -4.302 -4.037 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -8.535 -2.754 -4.914 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -10.049 -3.572 -4.459 1.00 0.00 H new ATOM 516 N CYS A 34 -10.500 -5.624 -8.424 1.00 0.00 N ATOM 517 CA CYS A 34 -10.621 -6.498 -9.585 1.00 0.00 C ATOM 518 C CYS A 34 -11.737 -6.022 -10.510 1.00 0.00 C ATOM 519 O CYS A 34 -11.659 -6.182 -11.727 1.00 0.00 O ATOM 520 CB CYS A 34 -10.891 -7.937 -9.140 1.00 0.00 C ATOM 521 SG CYS A 34 -12.613 -8.248 -8.635 1.00 0.00 S ATOM 0 H CYS A 34 -10.982 -5.962 -7.591 1.00 0.00 H new ATOM 0 HA CYS A 34 -9.680 -6.465 -10.134 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -10.635 -8.612 -9.956 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -10.230 -8.179 -8.308 1.00 0.00 H new ATOM 0 HG CYS A 34 -12.796 -9.526 -8.482 1.00 0.00 H new ATOM 526 N ALA A 35 -12.775 -5.436 -9.922 1.00 0.00 N ATOM 527 CA ALA A 35 -13.906 -4.934 -10.693 1.00 0.00 C ATOM 528 C ALA A 35 -14.739 -6.081 -11.256 1.00 0.00 C ATOM 529 O ALA A 35 -15.122 -6.067 -12.426 1.00 0.00 O ATOM 530 CB ALA A 35 -13.420 -4.032 -11.817 1.00 0.00 C ATOM 0 H ALA A 35 -12.856 -5.297 -8.915 1.00 0.00 H new ATOM 0 HA ALA A 35 -14.540 -4.353 -10.024 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -14.275 -3.665 -12.384 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -12.874 -3.188 -11.396 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -12.762 -4.596 -12.478 1.00 0.00 H new ATOM 536 N ARG A 36 -15.015 -7.073 -10.416 1.00 0.00 N ATOM 537 CA ARG A 36 -15.801 -8.229 -10.830 1.00 0.00 C ATOM 538 C ARG A 36 -17.010 -8.420 -9.919 1.00 0.00 C ATOM 539 O ARG A 36 -16.884 -8.417 -8.695 1.00 0.00 O ATOM 540 CB ARG A 36 -14.937 -9.491 -10.819 1.00 0.00 C ATOM 541 CG ARG A 36 -13.689 -9.383 -11.680 1.00 0.00 C ATOM 542 CD ARG A 36 -14.013 -9.564 -13.155 1.00 0.00 C ATOM 543 NE ARG A 36 -14.323 -8.294 -13.807 1.00 0.00 N ATOM 544 CZ ARG A 36 -15.040 -8.196 -14.921 1.00 0.00 C ATOM 545 NH1 ARG A 36 -15.519 -9.286 -15.503 1.00 0.00 N ATOM 546 NH2 ARG A 36 -15.279 -7.004 -15.454 1.00 0.00 N ATOM 0 H ARG A 36 -14.706 -7.099 -9.444 1.00 0.00 H new ATOM 0 HA ARG A 36 -16.157 -8.049 -11.844 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -14.642 -9.710 -9.793 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -15.535 -10.334 -11.166 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.222 -8.410 -11.526 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.965 -10.137 -11.370 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.167 -10.032 -13.657 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -14.860 -10.242 -13.260 1.00 0.00 H new ATOM 0 HE ARG A 36 -13.970 -7.436 -13.384 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.337 -10.203 -15.096 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.069 -9.208 -16.358 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -14.912 -6.163 -15.008 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -15.830 -6.929 -16.309 1.00 0.00 H new ATOM 560 N MET A 37 -18.181 -8.583 -10.526 1.00 0.00 N ATOM 561 CA MET A 37 -19.413 -8.775 -9.769 1.00 0.00 C ATOM 562 C MET A 37 -19.220 -9.817 -8.672 1.00 0.00 C ATOM 563 O MET A 37 -18.926 -10.980 -8.952 1.00 0.00 O ATOM 564 CB MET A 37 -20.548 -9.204 -10.701 1.00 0.00 C ATOM 565 CG MET A 37 -21.933 -8.948 -10.129 1.00 0.00 C ATOM 566 SD MET A 37 -23.161 -10.122 -10.733 1.00 0.00 S ATOM 567 CE MET A 37 -23.416 -9.520 -12.400 1.00 0.00 C ATOM 0 H MET A 37 -18.303 -8.586 -11.539 1.00 0.00 H new ATOM 0 HA MET A 37 -19.675 -7.825 -9.302 1.00 0.00 H new ATOM 0 HB2 MET A 37 -20.451 -8.672 -11.647 1.00 0.00 H new ATOM 0 HB3 MET A 37 -20.445 -10.267 -10.920 1.00 0.00 H new ATOM 0 HG2 MET A 37 -21.888 -9.002 -9.041 1.00 0.00 H new ATOM 0 HG3 MET A 37 -22.246 -7.936 -10.385 1.00 0.00 H new ATOM 0 HE1 MET A 37 -24.152 -10.146 -12.904 1.00 0.00 H new ATOM 0 HE2 MET A 37 -23.777 -8.492 -12.364 1.00 0.00 H new ATOM 0 HE3 MET A 37 -22.474 -9.555 -12.948 1.00 0.00 H new ATOM 577 N ILE A 38 -19.387 -9.394 -7.424 1.00 0.00 N ATOM 578 CA ILE A 38 -19.231 -10.291 -6.285 1.00 0.00 C ATOM 579 C ILE A 38 -20.466 -11.168 -6.104 1.00 0.00 C ATOM 580 O ILE A 38 -21.388 -10.816 -5.369 1.00 0.00 O ATOM 581 CB ILE A 38 -18.975 -9.510 -4.983 1.00 0.00 C ATOM 582 CG1 ILE A 38 -17.694 -8.682 -5.103 1.00 0.00 C ATOM 583 CG2 ILE A 38 -18.888 -10.464 -3.802 1.00 0.00 C ATOM 584 CD1 ILE A 38 -17.654 -7.491 -4.171 1.00 0.00 C ATOM 0 H ILE A 38 -19.630 -8.435 -7.175 1.00 0.00 H new ATOM 0 HA ILE A 38 -18.367 -10.921 -6.496 1.00 0.00 H new ATOM 0 HB ILE A 38 -19.810 -8.830 -4.814 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -16.836 -9.323 -4.898 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -17.592 -8.333 -6.130 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -18.707 -9.897 -2.889 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -19.825 -11.013 -3.708 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -18.070 -11.167 -3.961 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -16.718 -6.951 -4.311 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -18.491 -6.829 -4.391 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -17.724 -7.834 -3.139 1.00 0.00 H new ATOM 596 N VAL A 39 -20.475 -12.313 -6.779 1.00 0.00 N ATOM 597 CA VAL A 39 -21.595 -13.243 -6.691 1.00 0.00 C ATOM 598 C VAL A 39 -21.114 -14.652 -6.363 1.00 0.00 C ATOM 599 O VAL A 39 -21.545 -15.627 -6.982 1.00 0.00 O ATOM 600 CB VAL A 39 -22.399 -13.279 -8.004 1.00 0.00 C ATOM 601 CG1 VAL A 39 -21.605 -13.974 -9.098 1.00 0.00 C ATOM 602 CG2 VAL A 39 -23.740 -13.966 -7.788 1.00 0.00 C ATOM 0 H VAL A 39 -19.720 -12.619 -7.393 1.00 0.00 H new ATOM 0 HA VAL A 39 -22.241 -12.887 -5.888 1.00 0.00 H new ATOM 0 HB VAL A 39 -22.588 -12.254 -8.322 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -22.190 -13.990 -10.018 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -20.673 -13.435 -9.269 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -21.382 -14.996 -8.792 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -24.295 -13.983 -8.726 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -23.575 -14.988 -7.446 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -24.312 -13.420 -7.037 1.00 0.00 H new ATOM 612 N LEU A 40 -20.219 -14.754 -5.387 1.00 0.00 N ATOM 613 CA LEU A 40 -19.679 -16.046 -4.975 1.00 0.00 C ATOM 614 C LEU A 40 -19.941 -16.298 -3.494 1.00 0.00 C ATOM 615 O LEU A 40 -19.599 -15.477 -2.644 1.00 0.00 O ATOM 616 CB LEU A 40 -18.177 -16.105 -5.257 1.00 0.00 C ATOM 617 CG LEU A 40 -17.764 -15.992 -6.725 1.00 0.00 C ATOM 618 CD1 LEU A 40 -16.369 -15.398 -6.843 1.00 0.00 C ATOM 619 CD2 LEU A 40 -17.826 -17.353 -7.403 1.00 0.00 C ATOM 0 H LEU A 40 -19.851 -13.958 -4.866 1.00 0.00 H new ATOM 0 HA LEU A 40 -20.181 -16.823 -5.551 1.00 0.00 H new ATOM 0 HB2 LEU A 40 -17.692 -15.303 -4.701 1.00 0.00 H new ATOM 0 HB3 LEU A 40 -17.790 -17.045 -4.863 1.00 0.00 H new ATOM 0 HG LEU A 40 -18.464 -15.325 -7.229 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -16.092 -15.325 -7.895 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -16.358 -14.404 -6.395 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -15.656 -16.038 -6.324 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -17.529 -17.253 -8.447 1.00 0.00 H new ATOM 0 HD22 LEU A 40 -17.150 -18.042 -6.898 1.00 0.00 H new ATOM 0 HD23 LEU A 40 -18.844 -17.739 -7.351 1.00 0.00 H new ATOM 631 N ASN A 41 -20.548 -17.441 -3.192 1.00 0.00 N ATOM 632 CA ASN A 41 -20.854 -17.803 -1.813 1.00 0.00 C ATOM 633 C ASN A 41 -21.939 -16.897 -1.240 1.00 0.00 C ATOM 634 O ASN A 41 -21.782 -16.330 -0.160 1.00 0.00 O ATOM 635 CB ASN A 41 -19.593 -17.717 -0.950 1.00 0.00 C ATOM 636 CG ASN A 41 -18.386 -18.338 -1.625 1.00 0.00 C ATOM 637 OD1 ASN A 41 -18.514 -19.032 -2.634 1.00 0.00 O ATOM 638 ND2 ASN A 41 -17.205 -18.090 -1.071 1.00 0.00 N ATOM 0 H ASN A 41 -20.838 -18.132 -3.884 1.00 0.00 H new ATOM 0 HA ASN A 41 -21.222 -18.829 -1.806 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -19.382 -16.672 -0.724 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -19.772 -18.219 0.001 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -16.357 -18.480 -1.482 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -17.146 -17.509 -0.235 1.00 0.00 H new ATOM 645 N ASN A 42 -23.040 -16.765 -1.973 1.00 0.00 N ATOM 646 CA ASN A 42 -24.152 -15.928 -1.538 1.00 0.00 C ATOM 647 C ASN A 42 -23.724 -14.467 -1.432 1.00 0.00 C ATOM 648 O ASN A 42 -24.096 -13.766 -0.491 1.00 0.00 O ATOM 649 CB ASN A 42 -24.687 -16.414 -0.190 1.00 0.00 C ATOM 650 CG ASN A 42 -25.652 -17.574 -0.335 1.00 0.00 C ATOM 651 OD1 ASN A 42 -25.349 -18.570 -0.992 1.00 0.00 O ATOM 652 ND2 ASN A 42 -26.823 -17.450 0.280 1.00 0.00 N ATOM 0 H ASN A 42 -23.186 -17.227 -2.871 1.00 0.00 H new ATOM 0 HA ASN A 42 -24.944 -16.003 -2.283 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -23.852 -16.717 0.441 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -25.188 -15.590 0.318 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -27.513 -18.198 0.218 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -27.032 -16.606 0.814 1.00 0.00 H new ATOM 659 N LYS A 43 -22.938 -14.015 -2.404 1.00 0.00 N ATOM 660 CA LYS A 43 -22.460 -12.637 -2.422 1.00 0.00 C ATOM 661 C LYS A 43 -21.732 -12.297 -1.125 1.00 0.00 C ATOM 662 O LYS A 43 -21.952 -11.237 -0.539 1.00 0.00 O ATOM 663 CB LYS A 43 -23.629 -11.672 -2.632 1.00 0.00 C ATOM 664 CG LYS A 43 -24.461 -11.984 -3.864 1.00 0.00 C ATOM 665 CD LYS A 43 -25.695 -11.101 -3.941 1.00 0.00 C ATOM 666 CE LYS A 43 -26.757 -11.706 -4.847 1.00 0.00 C ATOM 667 NZ LYS A 43 -28.004 -10.891 -4.860 1.00 0.00 N ATOM 0 H LYS A 43 -22.619 -14.583 -3.189 1.00 0.00 H new ATOM 0 HA LYS A 43 -21.759 -12.533 -3.250 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -24.273 -11.698 -1.753 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -23.241 -10.657 -2.713 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -23.855 -11.843 -4.759 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -24.762 -13.031 -3.845 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -26.106 -10.960 -2.941 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -25.416 -10.115 -4.313 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -26.366 -11.788 -5.861 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -26.987 -12.717 -4.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -28.809 -11.483 -4.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -27.905 -10.094 -4.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -28.170 -10.526 -5.820 1.00 0.00 H new ATOM 681 N PHE A 44 -20.865 -13.201 -0.683 1.00 0.00 N ATOM 682 CA PHE A 44 -20.105 -12.996 0.544 1.00 0.00 C ATOM 683 C PHE A 44 -18.701 -12.485 0.235 1.00 0.00 C ATOM 684 O PHE A 44 -17.892 -13.187 -0.370 1.00 0.00 O ATOM 685 CB PHE A 44 -20.021 -14.299 1.341 1.00 0.00 C ATOM 686 CG PHE A 44 -18.833 -14.366 2.258 1.00 0.00 C ATOM 687 CD1 PHE A 44 -17.616 -14.846 1.802 1.00 0.00 C ATOM 688 CD2 PHE A 44 -18.934 -13.949 3.575 1.00 0.00 C ATOM 689 CE1 PHE A 44 -16.522 -14.909 2.644 1.00 0.00 C ATOM 690 CE2 PHE A 44 -17.843 -14.009 4.422 1.00 0.00 C ATOM 691 CZ PHE A 44 -16.635 -14.489 3.955 1.00 0.00 C ATOM 0 H PHE A 44 -20.671 -14.083 -1.157 1.00 0.00 H new ATOM 0 HA PHE A 44 -20.623 -12.246 1.141 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -20.931 -14.415 1.930 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -19.982 -15.138 0.647 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -17.521 -15.174 0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -19.876 -13.572 3.945 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -15.579 -15.287 2.277 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -17.935 -13.681 5.447 1.00 0.00 H new ATOM 0 HZ PHE A 44 -15.780 -14.536 4.614 1.00 0.00 H new ATOM 701 N GLY A 45 -18.420 -11.255 0.655 1.00 0.00 N ATOM 702 CA GLY A 45 -17.114 -10.669 0.414 1.00 0.00 C ATOM 703 C GLY A 45 -16.595 -9.897 1.611 1.00 0.00 C ATOM 704 O GLY A 45 -16.693 -10.361 2.748 1.00 0.00 O ATOM 0 H GLY A 45 -19.073 -10.654 1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -16.406 -11.458 0.160 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -17.171 -10.003 -0.447 1.00 0.00 H new ATOM 708 N LEU A 46 -16.039 -8.718 1.357 1.00 0.00 N ATOM 709 CA LEU A 46 -15.500 -7.880 2.422 1.00 0.00 C ATOM 710 C LEU A 46 -15.936 -6.429 2.247 1.00 0.00 C ATOM 711 O LEU A 46 -15.660 -5.807 1.221 1.00 0.00 O ATOM 712 CB LEU A 46 -13.973 -7.967 2.443 1.00 0.00 C ATOM 713 CG LEU A 46 -13.383 -9.308 2.880 1.00 0.00 C ATOM 714 CD1 LEU A 46 -11.864 -9.269 2.816 1.00 0.00 C ATOM 715 CD2 LEU A 46 -13.851 -9.665 4.284 1.00 0.00 C ATOM 0 H LEU A 46 -15.950 -8.320 0.422 1.00 0.00 H new ATOM 0 HA LEU A 46 -15.892 -8.245 3.371 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -13.602 -7.738 1.444 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -13.594 -7.192 3.109 1.00 0.00 H new ATOM 0 HG LEU A 46 -13.735 -10.079 2.195 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.462 -10.232 3.131 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -11.548 -9.060 1.794 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.492 -8.487 3.478 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -13.421 -10.622 4.578 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -13.529 -8.893 4.982 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -14.939 -9.736 4.298 1.00 0.00 H new ATOM 727 N ARG A 47 -16.617 -5.895 3.256 1.00 0.00 N ATOM 728 CA ARG A 47 -17.090 -4.517 3.214 1.00 0.00 C ATOM 729 C ARG A 47 -16.385 -3.667 4.267 1.00 0.00 C ATOM 730 O ARG A 47 -16.377 -4.006 5.451 1.00 0.00 O ATOM 731 CB ARG A 47 -18.603 -4.467 3.434 1.00 0.00 C ATOM 732 CG ARG A 47 -19.260 -3.218 2.869 1.00 0.00 C ATOM 733 CD ARG A 47 -20.651 -3.011 3.448 1.00 0.00 C ATOM 734 NE ARG A 47 -20.608 -2.665 4.866 1.00 0.00 N ATOM 735 CZ ARG A 47 -21.610 -2.076 5.510 1.00 0.00 C ATOM 736 NH1 ARG A 47 -22.728 -1.770 4.865 1.00 0.00 N ATOM 737 NH2 ARG A 47 -21.495 -1.793 6.801 1.00 0.00 N ATOM 0 H ARG A 47 -16.853 -6.396 4.112 1.00 0.00 H new ATOM 0 HA ARG A 47 -16.859 -4.111 2.229 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -19.057 -5.345 2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -18.808 -4.523 4.503 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -18.640 -2.349 3.088 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -19.324 -3.298 1.784 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -21.159 -2.219 2.897 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -21.238 -3.920 3.314 1.00 0.00 H new ATOM 0 HE ARG A 47 -19.762 -2.888 5.391 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -22.820 -1.987 3.873 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -23.496 -1.318 5.361 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -20.637 -2.028 7.300 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -22.265 -1.341 7.295 1.00 0.00 H new ATOM 751 N CYS A 48 -15.792 -2.562 3.828 1.00 0.00 N ATOM 752 CA CYS A 48 -15.082 -1.664 4.731 1.00 0.00 C ATOM 753 C CYS A 48 -16.057 -0.938 5.653 1.00 0.00 C ATOM 754 O CYS A 48 -17.268 -0.949 5.428 1.00 0.00 O ATOM 755 CB CYS A 48 -14.264 -0.647 3.933 1.00 0.00 C ATOM 756 SG CYS A 48 -12.930 0.146 4.887 1.00 0.00 S ATOM 0 H CYS A 48 -15.789 -2.267 2.852 1.00 0.00 H new ATOM 0 HA CYS A 48 -14.407 -2.263 5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -13.830 -1.146 3.066 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -14.934 0.125 3.554 1.00 0.00 H new ATOM 0 HG CYS A 48 -11.893 0.317 4.123 1.00 0.00 H new ATOM 761 N LYS A 49 -15.521 -0.307 6.692 1.00 0.00 N ATOM 762 CA LYS A 49 -16.342 0.426 7.649 1.00 0.00 C ATOM 763 C LYS A 49 -16.230 1.931 7.421 1.00 0.00 C ATOM 764 O LYS A 49 -17.129 2.690 7.779 1.00 0.00 O ATOM 765 CB LYS A 49 -15.922 0.084 9.080 1.00 0.00 C ATOM 766 CG LYS A 49 -14.557 0.630 9.461 1.00 0.00 C ATOM 767 CD LYS A 49 -14.435 0.827 10.963 1.00 0.00 C ATOM 768 CE LYS A 49 -12.999 0.648 11.433 1.00 0.00 C ATOM 769 NZ LYS A 49 -12.233 1.924 11.376 1.00 0.00 N ATOM 0 H LYS A 49 -14.521 -0.288 6.893 1.00 0.00 H new ATOM 0 HA LYS A 49 -17.380 0.130 7.501 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -16.667 0.477 9.772 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -15.917 -0.999 9.199 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -13.781 -0.055 9.119 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -14.389 1.580 8.954 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -14.785 1.824 11.230 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -15.079 0.115 11.478 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -12.996 0.268 12.455 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -12.505 -0.100 10.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -11.224 1.717 11.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -12.583 2.504 10.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -12.357 2.443 12.268 1.00 0.00 H new ATOM 783 N ASN A 50 -15.121 2.353 6.823 1.00 0.00 N ATOM 784 CA ASN A 50 -14.893 3.767 6.547 1.00 0.00 C ATOM 785 C ASN A 50 -15.352 4.127 5.137 1.00 0.00 C ATOM 786 O ASN A 50 -16.237 4.964 4.955 1.00 0.00 O ATOM 787 CB ASN A 50 -13.411 4.108 6.715 1.00 0.00 C ATOM 788 CG ASN A 50 -12.806 3.463 7.947 1.00 0.00 C ATOM 789 OD1 ASN A 50 -13.006 3.930 9.068 1.00 0.00 O ATOM 790 ND2 ASN A 50 -12.060 2.383 7.743 1.00 0.00 N ATOM 0 H ASN A 50 -14.367 1.737 6.520 1.00 0.00 H new ATOM 0 HA ASN A 50 -15.477 4.349 7.260 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -12.863 3.781 5.831 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -13.295 5.190 6.780 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -11.626 1.906 8.533 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -11.921 2.031 6.796 1.00 0.00 H new ATOM 797 N CYS A 51 -14.745 3.488 4.142 1.00 0.00 N ATOM 798 CA CYS A 51 -15.091 3.740 2.748 1.00 0.00 C ATOM 799 C CYS A 51 -16.210 2.810 2.289 1.00 0.00 C ATOM 800 O CYS A 51 -16.812 3.018 1.235 1.00 0.00 O ATOM 801 CB CYS A 51 -13.862 3.557 1.855 1.00 0.00 C ATOM 802 SG CYS A 51 -13.246 1.844 1.780 1.00 0.00 S ATOM 0 H CYS A 51 -14.011 2.792 4.275 1.00 0.00 H new ATOM 0 HA CYS A 51 -15.441 4.769 2.666 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -14.107 3.888 0.846 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -13.063 4.204 2.218 1.00 0.00 H new ATOM 0 HG CYS A 51 -13.021 1.411 2.985 1.00 0.00 H new ATOM 807 N LYS A 52 -16.484 1.784 3.087 1.00 0.00 N ATOM 808 CA LYS A 52 -17.531 0.822 2.765 1.00 0.00 C ATOM 809 C LYS A 52 -17.382 0.314 1.335 1.00 0.00 C ATOM 810 O LYS A 52 -18.317 0.391 0.536 1.00 0.00 O ATOM 811 CB LYS A 52 -18.911 1.458 2.950 1.00 0.00 C ATOM 812 CG LYS A 52 -19.227 1.815 4.392 1.00 0.00 C ATOM 813 CD LYS A 52 -18.706 3.197 4.751 1.00 0.00 C ATOM 814 CE LYS A 52 -19.530 3.832 5.861 1.00 0.00 C ATOM 815 NZ LYS A 52 -18.997 5.166 6.253 1.00 0.00 N ATOM 0 H LYS A 52 -15.995 1.597 3.962 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.433 -0.024 3.445 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -18.971 2.359 2.340 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -19.671 0.771 2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -20.305 1.779 4.549 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -18.784 1.074 5.057 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -17.665 3.124 5.065 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -18.729 3.836 3.868 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -20.564 3.936 5.532 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -19.537 3.174 6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -18.986 5.245 7.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -18.029 5.274 5.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -19.603 5.912 5.855 1.00 0.00 H new ATOM 829 N THR A 53 -16.201 -0.208 1.016 1.00 0.00 N ATOM 830 CA THR A 53 -15.930 -0.729 -0.317 1.00 0.00 C ATOM 831 C THR A 53 -16.097 -2.244 -0.360 1.00 0.00 C ATOM 832 O THR A 53 -15.897 -2.928 0.643 1.00 0.00 O ATOM 833 CB THR A 53 -14.508 -0.367 -0.784 1.00 0.00 C ATOM 834 OG1 THR A 53 -14.380 -0.597 -2.191 1.00 0.00 O ATOM 835 CG2 THR A 53 -13.468 -1.186 -0.034 1.00 0.00 C ATOM 0 H THR A 53 -15.417 -0.281 1.664 1.00 0.00 H new ATOM 0 HA THR A 53 -16.653 -0.267 -0.989 1.00 0.00 H new ATOM 0 HB THR A 53 -14.338 0.689 -0.573 1.00 0.00 H new ATOM 0 HG1 THR A 53 -14.036 0.212 -2.625 1.00 0.00 H new ATOM 0 HG21 THR A 53 -12.471 -0.913 -0.380 1.00 0.00 H new ATOM 0 HG22 THR A 53 -13.548 -0.986 1.034 1.00 0.00 H new ATOM 0 HG23 THR A 53 -13.638 -2.247 -0.218 1.00 0.00 H new ATOM 843 N ASN A 54 -16.463 -2.761 -1.528 1.00 0.00 N ATOM 844 CA ASN A 54 -16.656 -4.197 -1.701 1.00 0.00 C ATOM 845 C ASN A 54 -15.451 -4.828 -2.391 1.00 0.00 C ATOM 846 O ASN A 54 -14.995 -4.348 -3.429 1.00 0.00 O ATOM 847 CB ASN A 54 -17.924 -4.468 -2.514 1.00 0.00 C ATOM 848 CG ASN A 54 -18.257 -3.331 -3.461 1.00 0.00 C ATOM 849 OD1 ASN A 54 -17.392 -2.839 -4.186 1.00 0.00 O ATOM 850 ND2 ASN A 54 -19.516 -2.909 -3.458 1.00 0.00 N ATOM 0 H ASN A 54 -16.632 -2.208 -2.368 1.00 0.00 H new ATOM 0 HA ASN A 54 -16.763 -4.646 -0.714 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -17.797 -5.388 -3.085 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -18.761 -4.628 -1.834 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -19.800 -2.147 -4.074 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -20.199 -3.347 -2.840 1.00 0.00 H new ATOM 857 N ILE A 55 -14.940 -5.907 -1.807 1.00 0.00 N ATOM 858 CA ILE A 55 -13.790 -6.606 -2.367 1.00 0.00 C ATOM 859 C ILE A 55 -13.783 -8.073 -1.953 1.00 0.00 C ATOM 860 O ILE A 55 -14.194 -8.419 -0.845 1.00 0.00 O ATOM 861 CB ILE A 55 -12.466 -5.953 -1.926 1.00 0.00 C ATOM 862 CG1 ILE A 55 -12.353 -5.959 -0.400 1.00 0.00 C ATOM 863 CG2 ILE A 55 -12.371 -4.533 -2.465 1.00 0.00 C ATOM 864 CD1 ILE A 55 -11.009 -5.484 0.107 1.00 0.00 C ATOM 0 H ILE A 55 -15.304 -6.316 -0.946 1.00 0.00 H new ATOM 0 HA ILE A 55 -13.876 -6.538 -3.451 1.00 0.00 H new ATOM 0 HB ILE A 55 -11.638 -6.532 -2.335 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -13.135 -5.324 0.017 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -12.534 -6.970 -0.034 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -11.430 -4.085 -2.145 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -12.411 -4.554 -3.554 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -13.203 -3.942 -2.082 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.000 -5.514 1.197 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -10.224 -6.133 -0.281 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -10.834 -4.462 -0.229 1.00 0.00 H new ATOM 876 N HIS A 56 -13.311 -8.933 -2.850 1.00 0.00 N ATOM 877 CA HIS A 56 -13.247 -10.365 -2.577 1.00 0.00 C ATOM 878 C HIS A 56 -12.258 -10.660 -1.453 1.00 0.00 C ATOM 879 O HIS A 56 -11.480 -9.794 -1.056 1.00 0.00 O ATOM 880 CB HIS A 56 -12.846 -11.129 -3.839 1.00 0.00 C ATOM 881 CG HIS A 56 -13.956 -11.265 -4.835 1.00 0.00 C ATOM 882 ND1 HIS A 56 -13.887 -10.754 -6.114 1.00 0.00 N ATOM 883 CD2 HIS A 56 -15.167 -11.861 -4.735 1.00 0.00 C ATOM 884 CE1 HIS A 56 -15.008 -11.028 -6.757 1.00 0.00 C ATOM 885 NE2 HIS A 56 -15.802 -11.700 -5.942 1.00 0.00 N ATOM 0 H HIS A 56 -12.967 -8.664 -3.772 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.237 -10.694 -2.262 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.006 -10.619 -4.311 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -12.498 -12.123 -3.557 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -13.094 -10.244 -6.503 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -15.561 -12.369 -3.867 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -15.237 -10.750 -7.775 1.00 0.00 H new ATOM 893 N GLU A 57 -12.296 -11.888 -0.946 1.00 0.00 N ATOM 894 CA GLU A 57 -11.405 -12.296 0.133 1.00 0.00 C ATOM 895 C GLU A 57 -9.945 -12.192 -0.299 1.00 0.00 C ATOM 896 O GLU A 57 -9.034 -12.277 0.526 1.00 0.00 O ATOM 897 CB GLU A 57 -11.718 -13.729 0.570 1.00 0.00 C ATOM 898 CG GLU A 57 -11.166 -14.082 1.941 1.00 0.00 C ATOM 899 CD GLU A 57 -10.900 -15.566 2.098 1.00 0.00 C ATOM 900 OE1 GLU A 57 -11.773 -16.369 1.708 1.00 0.00 O ATOM 901 OE2 GLU A 57 -9.820 -15.925 2.612 1.00 0.00 O ATOM 0 H GLU A 57 -12.934 -12.617 -1.265 1.00 0.00 H new ATOM 0 HA GLU A 57 -11.566 -11.624 0.976 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -12.799 -13.870 0.576 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -11.310 -14.422 -0.166 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -10.241 -13.531 2.109 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -11.872 -13.760 2.707 1.00 0.00 H new ATOM 908 N HIS A 58 -9.730 -12.008 -1.597 1.00 0.00 N ATOM 909 CA HIS A 58 -8.381 -11.892 -2.140 1.00 0.00 C ATOM 910 C HIS A 58 -8.110 -10.470 -2.624 1.00 0.00 C ATOM 911 O HIS A 58 -6.960 -10.037 -2.697 1.00 0.00 O ATOM 912 CB HIS A 58 -8.184 -12.880 -3.290 1.00 0.00 C ATOM 913 CG HIS A 58 -9.383 -13.012 -4.178 1.00 0.00 C ATOM 914 ND1 HIS A 58 -10.294 -14.041 -4.065 1.00 0.00 N ATOM 915 CD2 HIS A 58 -9.820 -12.236 -5.197 1.00 0.00 C ATOM 916 CE1 HIS A 58 -11.238 -13.893 -4.978 1.00 0.00 C ATOM 917 NE2 HIS A 58 -10.974 -12.805 -5.677 1.00 0.00 N ATOM 0 H HIS A 58 -10.472 -11.936 -2.293 1.00 0.00 H new ATOM 0 HA HIS A 58 -7.675 -12.127 -1.344 1.00 0.00 H new ATOM 0 HB2 HIS A 58 -7.331 -12.562 -3.890 1.00 0.00 H new ATOM 0 HB3 HIS A 58 -7.937 -13.859 -2.879 1.00 0.00 H new ATOM 0 HD2 HIS A 58 -9.349 -11.336 -5.564 1.00 0.00 H new ATOM 0 HE1 HIS A 58 -12.082 -14.550 -5.127 1.00 0.00 H new ATOM 0 HE2 HIS A 58 -11.536 -12.445 -6.448 1.00 0.00 H new ATOM 925 N CYS A 59 -9.177 -9.749 -2.954 1.00 0.00 N ATOM 926 CA CYS A 59 -9.055 -8.378 -3.431 1.00 0.00 C ATOM 927 C CYS A 59 -8.705 -7.432 -2.286 1.00 0.00 C ATOM 928 O CYS A 59 -8.632 -6.217 -2.472 1.00 0.00 O ATOM 929 CB CYS A 59 -10.358 -7.930 -4.097 1.00 0.00 C ATOM 930 SG CYS A 59 -10.708 -8.762 -5.680 1.00 0.00 S ATOM 0 H CYS A 59 -10.136 -10.093 -2.899 1.00 0.00 H new ATOM 0 HA CYS A 59 -8.249 -8.346 -4.165 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -11.186 -8.113 -3.412 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -10.316 -6.854 -4.266 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.544 -8.046 -6.371 1.00 0.00 H new ATOM 935 N GLN A 60 -8.491 -7.998 -1.103 1.00 0.00 N ATOM 936 CA GLN A 60 -8.150 -7.205 0.072 1.00 0.00 C ATOM 937 C GLN A 60 -6.638 -7.146 0.269 1.00 0.00 C ATOM 938 O GLN A 60 -6.115 -6.197 0.851 1.00 0.00 O ATOM 939 CB GLN A 60 -8.816 -7.789 1.319 1.00 0.00 C ATOM 940 CG GLN A 60 -8.042 -8.940 1.940 1.00 0.00 C ATOM 941 CD GLN A 60 -8.575 -9.334 3.303 1.00 0.00 C ATOM 942 OE1 GLN A 60 -8.932 -8.479 4.114 1.00 0.00 O ATOM 943 NE2 GLN A 60 -8.632 -10.635 3.563 1.00 0.00 N ATOM 0 H GLN A 60 -8.548 -9.002 -0.933 1.00 0.00 H new ATOM 0 HA GLN A 60 -8.518 -6.191 -0.086 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -8.934 -6.999 2.061 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -9.817 -8.134 1.058 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -8.084 -9.802 1.274 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -6.993 -8.660 2.032 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -8.326 -11.309 2.862 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -8.982 -10.960 4.464 1.00 0.00 H new ATOM 952 N SER A 61 -5.943 -8.168 -0.220 1.00 0.00 N ATOM 953 CA SER A 61 -4.492 -8.235 -0.094 1.00 0.00 C ATOM 954 C SER A 61 -3.829 -7.072 -0.826 1.00 0.00 C ATOM 955 O SER A 61 -2.775 -6.584 -0.415 1.00 0.00 O ATOM 956 CB SER A 61 -3.971 -9.563 -0.646 1.00 0.00 C ATOM 957 OG SER A 61 -2.642 -9.807 -0.221 1.00 0.00 O ATOM 0 H SER A 61 -6.361 -8.961 -0.707 1.00 0.00 H new ATOM 0 HA SER A 61 -4.241 -8.166 0.964 1.00 0.00 H new ATOM 0 HB2 SER A 61 -4.617 -10.376 -0.315 1.00 0.00 H new ATOM 0 HB3 SER A 61 -4.011 -9.548 -1.735 1.00 0.00 H new ATOM 0 HG SER A 61 -2.334 -10.662 -0.586 1.00 0.00 H new ATOM 963 N TYR A 62 -4.453 -6.633 -1.913 1.00 0.00 N ATOM 964 CA TYR A 62 -3.924 -5.529 -2.705 1.00 0.00 C ATOM 965 C TYR A 62 -4.129 -4.197 -1.989 1.00 0.00 C ATOM 966 O TYR A 62 -3.224 -3.365 -1.928 1.00 0.00 O ATOM 967 CB TYR A 62 -4.595 -5.491 -4.079 1.00 0.00 C ATOM 968 CG TYR A 62 -4.776 -6.857 -4.702 1.00 0.00 C ATOM 969 CD1 TYR A 62 -3.678 -7.643 -5.030 1.00 0.00 C ATOM 970 CD2 TYR A 62 -6.044 -7.361 -4.962 1.00 0.00 C ATOM 971 CE1 TYR A 62 -3.839 -8.891 -5.600 1.00 0.00 C ATOM 972 CE2 TYR A 62 -6.214 -8.608 -5.531 1.00 0.00 C ATOM 973 CZ TYR A 62 -5.109 -9.369 -5.848 1.00 0.00 C ATOM 974 OH TYR A 62 -5.273 -10.613 -6.415 1.00 0.00 O ATOM 0 H TYR A 62 -5.326 -7.025 -2.266 1.00 0.00 H new ATOM 0 HA TYR A 62 -2.854 -5.690 -2.835 1.00 0.00 H new ATOM 0 HB2 TYR A 62 -5.569 -5.012 -3.985 1.00 0.00 H new ATOM 0 HB3 TYR A 62 -3.998 -4.872 -4.749 1.00 0.00 H new ATOM 0 HD1 TYR A 62 -2.682 -7.272 -4.836 1.00 0.00 H new ATOM 0 HD2 TYR A 62 -6.912 -6.768 -4.715 1.00 0.00 H new ATOM 0 HE1 TYR A 62 -2.975 -9.489 -5.850 1.00 0.00 H new ATOM 0 HE2 TYR A 62 -7.207 -8.985 -5.727 1.00 0.00 H new ATOM 0 HH TYR A 62 -6.229 -10.800 -6.522 1.00 0.00 H new ATOM 984 N VAL A 63 -5.328 -4.003 -1.448 1.00 0.00 N ATOM 985 CA VAL A 63 -5.654 -2.774 -0.734 1.00 0.00 C ATOM 986 C VAL A 63 -5.182 -2.837 0.714 1.00 0.00 C ATOM 987 O VAL A 63 -5.181 -1.830 1.421 1.00 0.00 O ATOM 988 CB VAL A 63 -7.169 -2.497 -0.757 1.00 0.00 C ATOM 989 CG1 VAL A 63 -7.719 -2.654 -2.166 1.00 0.00 C ATOM 990 CG2 VAL A 63 -7.893 -3.418 0.214 1.00 0.00 C ATOM 0 H VAL A 63 -6.089 -4.681 -1.491 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.136 -1.964 -1.247 1.00 0.00 H new ATOM 0 HB VAL A 63 -7.338 -1.468 -0.440 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.791 -2.454 -2.163 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -7.221 -1.949 -2.832 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.540 -3.671 -2.515 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -8.962 -3.209 0.185 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.718 -4.456 -0.070 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -7.518 -3.250 1.223 1.00 0.00 H new ATOM 1000 N GLU A 64 -4.780 -4.028 1.148 1.00 0.00 N ATOM 1001 CA GLU A 64 -4.306 -4.223 2.513 1.00 0.00 C ATOM 1002 C GLU A 64 -3.269 -3.166 2.885 1.00 0.00 C ATOM 1003 O GLU A 64 -3.199 -2.727 4.032 1.00 0.00 O ATOM 1004 CB GLU A 64 -3.705 -5.621 2.674 1.00 0.00 C ATOM 1005 CG GLU A 64 -2.299 -5.747 2.113 1.00 0.00 C ATOM 1006 CD GLU A 64 -1.231 -5.396 3.131 1.00 0.00 C ATOM 1007 OE1 GLU A 64 -1.541 -4.646 4.080 1.00 0.00 O ATOM 1008 OE2 GLU A 64 -0.086 -5.871 2.979 1.00 0.00 O ATOM 0 H GLU A 64 -4.773 -4.871 0.574 1.00 0.00 H new ATOM 0 HA GLU A 64 -5.159 -4.123 3.184 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.689 -5.881 3.732 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -4.351 -6.345 2.177 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -2.141 -6.767 1.764 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.198 -5.094 1.246 1.00 0.00 H new ATOM 1015 N MET A 65 -2.466 -2.764 1.905 1.00 0.00 N ATOM 1016 CA MET A 65 -1.433 -1.759 2.129 1.00 0.00 C ATOM 1017 C MET A 65 -1.739 -0.483 1.351 1.00 0.00 C ATOM 1018 O MET A 65 -0.834 0.173 0.836 1.00 0.00 O ATOM 1019 CB MET A 65 -0.064 -2.304 1.719 1.00 0.00 C ATOM 1020 CG MET A 65 1.101 -1.540 2.327 1.00 0.00 C ATOM 1021 SD MET A 65 2.687 -2.350 2.043 1.00 0.00 S ATOM 1022 CE MET A 65 3.374 -1.309 0.758 1.00 0.00 C ATOM 0 H MET A 65 -2.511 -3.118 0.949 1.00 0.00 H new ATOM 0 HA MET A 65 -1.417 -1.521 3.192 1.00 0.00 H new ATOM 0 HB2 MET A 65 0.005 -3.351 2.015 1.00 0.00 H new ATOM 0 HB3 MET A 65 0.020 -2.274 0.633 1.00 0.00 H new ATOM 0 HG2 MET A 65 1.130 -0.535 1.906 1.00 0.00 H new ATOM 0 HG3 MET A 65 0.939 -1.432 3.400 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.358 -1.683 0.474 1.00 0.00 H new ATOM 0 HE2 MET A 65 2.716 -1.322 -0.111 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.467 -0.288 1.128 1.00 0.00 H new ATOM 1032 N GLN A 66 -3.020 -0.137 1.270 1.00 0.00 N ATOM 1033 CA GLN A 66 -3.444 1.060 0.554 1.00 0.00 C ATOM 1034 C GLN A 66 -4.309 1.949 1.442 1.00 0.00 C ATOM 1035 O GLN A 66 -5.440 1.595 1.777 1.00 0.00 O ATOM 1036 CB GLN A 66 -4.215 0.678 -0.710 1.00 0.00 C ATOM 1037 CG GLN A 66 -4.471 1.849 -1.645 1.00 0.00 C ATOM 1038 CD GLN A 66 -5.235 1.446 -2.891 1.00 0.00 C ATOM 1039 OE1 GLN A 66 -6.457 1.586 -2.957 1.00 0.00 O ATOM 1040 NE2 GLN A 66 -4.518 0.941 -3.888 1.00 0.00 N ATOM 0 H GLN A 66 -3.782 -0.669 1.691 1.00 0.00 H new ATOM 0 HA GLN A 66 -2.551 1.618 0.272 1.00 0.00 H new ATOM 0 HB2 GLN A 66 -3.658 -0.090 -1.247 1.00 0.00 H new ATOM 0 HB3 GLN A 66 -5.170 0.237 -0.424 1.00 0.00 H new ATOM 0 HG2 GLN A 66 -5.031 2.618 -1.113 1.00 0.00 H new ATOM 0 HG3 GLN A 66 -3.518 2.292 -1.935 1.00 0.00 H new ATOM 0 HE21 GLN A 66 -3.507 0.843 -3.791 1.00 0.00 H new ATOM 0 HE22 GLN A 66 -4.978 0.651 -4.751 1.00 0.00 H new ATOM 1049 N ARG A 67 -3.769 3.103 1.821 1.00 0.00 N ATOM 1050 CA ARG A 67 -4.492 4.041 2.672 1.00 0.00 C ATOM 1051 C ARG A 67 -5.981 4.041 2.340 1.00 0.00 C ATOM 1052 O ARG A 67 -6.368 4.123 1.174 1.00 0.00 O ATOM 1053 CB ARG A 67 -3.922 5.451 2.510 1.00 0.00 C ATOM 1054 CG ARG A 67 -3.987 5.974 1.085 1.00 0.00 C ATOM 1055 CD ARG A 67 -3.463 7.399 0.990 1.00 0.00 C ATOM 1056 NE ARG A 67 -2.008 7.440 0.869 1.00 0.00 N ATOM 1057 CZ ARG A 67 -1.282 8.531 1.088 1.00 0.00 C ATOM 1058 NH1 ARG A 67 -1.874 9.665 1.437 1.00 0.00 N ATOM 1059 NH2 ARG A 67 0.038 8.488 0.958 1.00 0.00 N ATOM 0 H ARG A 67 -2.834 3.411 1.553 1.00 0.00 H new ATOM 0 HA ARG A 67 -4.369 3.723 3.707 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -4.468 6.132 3.163 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -2.884 5.454 2.842 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.403 5.326 0.431 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.017 5.940 0.730 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -3.912 7.894 0.129 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -3.769 7.958 1.875 1.00 0.00 H new ATOM 0 HE ARG A 67 -1.522 6.584 0.602 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -2.888 9.701 1.538 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -1.315 10.502 1.605 1.00 0.00 H new ATOM 0 HH21 ARG A 67 0.496 7.617 0.690 1.00 0.00 H new ATOM 0 HH22 ARG A 67 0.595 9.326 1.126 1.00 0.00 H new ATOM 1073 N CYS A 68 -6.812 3.947 3.373 1.00 0.00 N ATOM 1074 CA CYS A 68 -8.259 3.935 3.192 1.00 0.00 C ATOM 1075 C CYS A 68 -8.792 5.349 2.980 1.00 0.00 C ATOM 1076 O CYS A 68 -8.451 6.270 3.722 1.00 0.00 O ATOM 1077 CB CYS A 68 -8.940 3.298 4.404 1.00 0.00 C ATOM 1078 SG CYS A 68 -10.757 3.426 4.389 1.00 0.00 S ATOM 0 H CYS A 68 -6.508 3.878 4.344 1.00 0.00 H new ATOM 0 HA CYS A 68 -8.484 3.344 2.305 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -8.661 2.245 4.452 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -8.561 3.770 5.310 1.00 0.00 H new ATOM 0 HG CYS A 68 -11.256 2.440 3.704 1.00 0.00 H new