USER MOD reduce.3.24.130724 H: found=0, std=0, add=604, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 604 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 44 HIS : no HE2:sc= -1.08 K(o=-1.4,f=-5.9!) USER MOD Set 1.2: A 93 MET CE :methyl -179:sc= -0.267 (180deg=-0.266) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= 0.348 (180deg=-0.266) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 CYS SG : rot -170:sc= -0.181 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0.557 K(o=0.56,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 CYS SG : rot -19:sc= -1.06 USER MOD Single : A 35 THR OG1 : rot 69:sc= 0.668 USER MOD Single : A 37 HIS : no HE2:sc= 0.462 K(o=0.46,f=-2.3!) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot -42:sc= 0.266 USER MOD Single : A 63 SER OG : rot -81:sc= 1.52 USER MOD Single : A 68 LYS NZ :NH3+ -173:sc= 1.02 (180deg=0.974) USER MOD Single : A 69 MET CE :methyl -178:sc= 0 (180deg=-0.00675) USER MOD Single : A 72 LYS NZ :NH3+ 151:sc= 2.3 (180deg=1.56) USER MOD Single : A 73 LYS NZ :NH3+ 179:sc= 1.03 (180deg=0.97) USER MOD Single : A 77 SER OG : rot 180:sc= 0 USER MOD Single : A 82 TYR OH : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ -172:sc= 1.23 (180deg=1.1) USER MOD Single : A 88 SER OG : rot 31:sc= 0.204 USER MOD Single : A 89 HIS : no HD1:sc=-0.00761 X(o=-0.0076,f=-0.0076) USER MOD Single : A 91 THR OG1 : rot 92:sc= 0.97 USER MOD ----------------------------------------------------------------- ATOM 126 N PHE A 11 -11.847 -0.345 0.813 1.00 0.00 N ATOM 127 CA PHE A 11 -10.779 0.615 1.144 1.00 0.00 C ATOM 128 C PHE A 11 -9.450 0.247 0.508 1.00 0.00 C ATOM 129 O PHE A 11 -8.389 0.367 1.117 1.00 0.00 O ATOM 130 CB PHE A 11 -10.662 0.760 2.667 1.00 0.00 C ATOM 131 CG PHE A 11 -11.983 1.070 3.329 1.00 0.00 C ATOM 132 CD1 PHE A 11 -12.739 2.138 2.820 1.00 0.00 C ATOM 133 CD2 PHE A 11 -12.473 0.317 4.410 1.00 0.00 C ATOM 134 CE1 PHE A 11 -13.952 2.498 3.418 1.00 0.00 C ATOM 135 CE2 PHE A 11 -13.708 0.658 4.995 1.00 0.00 C ATOM 136 CZ PHE A 11 -14.440 1.759 4.511 1.00 0.00 C ATOM 0 HA PHE A 11 -11.053 1.582 0.722 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.259 -0.162 3.085 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.950 1.552 2.898 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -12.382 2.686 1.961 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -11.905 -0.519 4.790 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -14.512 3.341 3.041 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -14.094 0.074 5.817 1.00 0.00 H new ATOM 0 HZ PHE A 11 -15.374 2.036 4.978 1.00 0.00 H new ATOM 146 N VAL A 12 -9.498 -0.286 -0.705 1.00 0.00 N ATOM 147 CA VAL A 12 -8.267 -0.735 -1.357 1.00 0.00 C ATOM 148 C VAL A 12 -7.386 0.447 -1.738 1.00 0.00 C ATOM 149 O VAL A 12 -7.842 1.448 -2.296 1.00 0.00 O ATOM 150 CB VAL A 12 -8.483 -1.666 -2.554 1.00 0.00 C ATOM 151 CG1 VAL A 12 -7.135 -2.182 -3.094 1.00 0.00 C ATOM 152 CG2 VAL A 12 -9.293 -2.876 -2.098 1.00 0.00 C ATOM 0 H VAL A 12 -10.350 -0.418 -1.249 1.00 0.00 H new ATOM 0 HA VAL A 12 -7.753 -1.340 -0.610 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.002 -1.110 -3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.312 -2.841 -3.944 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.523 -1.338 -3.411 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.616 -2.732 -2.310 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -9.453 -3.546 -2.943 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -8.749 -3.403 -1.314 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.256 -2.544 -1.711 1.00 0.00 H new ATOM 162 N VAL A 13 -6.090 0.250 -1.536 1.00 0.00 N ATOM 163 CA VAL A 13 -5.051 0.963 -2.256 1.00 0.00 C ATOM 164 C VAL A 13 -4.119 0.000 -2.980 1.00 0.00 C ATOM 165 O VAL A 13 -3.666 -0.996 -2.425 1.00 0.00 O ATOM 166 CB VAL A 13 -4.253 1.888 -1.324 1.00 0.00 C ATOM 167 CG1 VAL A 13 -5.136 2.983 -0.716 1.00 0.00 C ATOM 168 CG2 VAL A 13 -3.525 1.181 -0.174 1.00 0.00 C ATOM 0 H VAL A 13 -5.729 -0.420 -0.857 1.00 0.00 H new ATOM 0 HA VAL A 13 -5.545 1.584 -3.003 1.00 0.00 H new ATOM 0 HB VAL A 13 -3.496 2.313 -1.983 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.534 3.615 -0.063 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.565 3.589 -1.514 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.938 2.524 -0.138 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -2.991 1.918 0.426 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -4.251 0.661 0.451 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -2.815 0.461 -0.581 1.00 0.00 H new ATOM 178 N LYS A 14 -3.843 0.294 -4.243 1.00 0.00 N ATOM 179 CA LYS A 14 -2.782 -0.321 -5.045 1.00 0.00 C ATOM 180 C LYS A 14 -1.453 0.251 -4.573 1.00 0.00 C ATOM 181 O LYS A 14 -1.358 1.437 -4.267 1.00 0.00 O ATOM 182 CB LYS A 14 -3.053 0.061 -6.500 1.00 0.00 C ATOM 183 CG LYS A 14 -1.892 0.034 -7.507 1.00 0.00 C ATOM 184 CD LYS A 14 -2.402 0.445 -8.895 1.00 0.00 C ATOM 185 CE LYS A 14 -1.257 0.570 -9.902 1.00 0.00 C ATOM 186 NZ LYS A 14 -1.110 -0.635 -10.761 1.00 0.00 N ATOM 0 H LYS A 14 -4.371 0.995 -4.763 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.753 -1.406 -4.947 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.830 -0.605 -6.876 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.468 1.069 -6.504 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.102 0.712 -7.184 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.458 -0.965 -7.549 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.122 -0.292 -9.251 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.929 1.396 -8.823 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.428 1.442 -10.533 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.324 0.744 -9.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.161 -0.645 -11.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.241 -1.491 -10.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.826 -0.613 -11.515 1.00 0.00 H new ATOM 200 N LEU A 15 -0.420 -0.571 -4.575 1.00 0.00 N ATOM 201 CA LEU A 15 0.911 -0.291 -4.081 1.00 0.00 C ATOM 202 C LEU A 15 1.908 -0.716 -5.134 1.00 0.00 C ATOM 203 O LEU A 15 1.961 -1.880 -5.506 1.00 0.00 O ATOM 204 CB LEU A 15 1.053 -1.006 -2.723 1.00 0.00 C ATOM 205 CG LEU A 15 0.645 -0.038 -1.620 1.00 0.00 C ATOM 206 CD1 LEU A 15 -0.111 -0.720 -0.492 1.00 0.00 C ATOM 207 CD2 LEU A 15 1.843 0.722 -1.121 1.00 0.00 C ATOM 0 H LEU A 15 -0.497 -1.517 -4.948 1.00 0.00 H new ATOM 0 HA LEU A 15 1.100 0.768 -3.904 1.00 0.00 H new ATOM 0 HB2 LEU A 15 0.425 -1.896 -2.697 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.081 -1.337 -2.575 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.055 0.677 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.377 0.017 0.266 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.018 -1.178 -0.887 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.519 -1.489 -0.045 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.535 1.410 -0.333 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.579 0.022 -0.725 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.284 1.286 -1.943 1.00 0.00 H new ATOM 219 N ARG A 16 2.638 0.261 -5.668 1.00 0.00 N ATOM 220 CA ARG A 16 3.316 0.160 -6.966 1.00 0.00 C ATOM 221 C ARG A 16 4.667 0.848 -6.907 1.00 0.00 C ATOM 222 O ARG A 16 4.778 1.996 -6.495 1.00 0.00 O ATOM 223 CB ARG A 16 2.352 0.740 -8.020 1.00 0.00 C ATOM 224 CG ARG A 16 2.896 1.624 -9.152 1.00 0.00 C ATOM 225 CD ARG A 16 3.968 1.118 -10.121 1.00 0.00 C ATOM 226 NE ARG A 16 4.444 2.299 -10.860 1.00 0.00 N ATOM 227 CZ ARG A 16 4.629 2.492 -12.146 1.00 0.00 C ATOM 228 NH1 ARG A 16 4.655 1.531 -13.023 1.00 0.00 N ATOM 229 NH2 ARG A 16 4.780 3.721 -12.540 1.00 0.00 N ATOM 0 H ARG A 16 2.779 1.160 -5.207 1.00 0.00 H new ATOM 0 HA ARG A 16 3.542 -0.870 -7.241 1.00 0.00 H new ATOM 0 HB2 ARG A 16 1.835 -0.100 -8.484 1.00 0.00 H new ATOM 0 HB3 ARG A 16 1.600 1.322 -7.487 1.00 0.00 H new ATOM 0 HG2 ARG A 16 2.041 1.926 -9.756 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.292 2.527 -8.686 1.00 0.00 H new ATOM 0 HD2 ARG A 16 4.786 0.640 -9.582 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.557 0.373 -10.802 1.00 0.00 H new ATOM 0 HE ARG A 16 4.668 3.103 -10.274 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.527 0.564 -12.724 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.803 1.745 -14.009 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.752 4.481 -11.861 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.927 3.925 -13.529 1.00 0.00 H new ATOM 243 N GLY A 17 5.694 0.120 -7.316 1.00 0.00 N ATOM 244 CA GLY A 17 7.090 0.564 -7.293 1.00 0.00 C ATOM 245 C GLY A 17 8.002 -0.310 -6.417 1.00 0.00 C ATOM 246 O GLY A 17 9.224 -0.324 -6.587 1.00 0.00 O ATOM 0 H GLY A 17 5.582 -0.824 -7.685 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.477 0.570 -8.312 1.00 0.00 H new ATOM 0 HA3 GLY A 17 7.129 1.591 -6.931 1.00 0.00 H new ATOM 250 N LEU A 18 7.351 -0.986 -5.466 1.00 0.00 N ATOM 251 CA LEU A 18 7.848 -1.755 -4.329 1.00 0.00 C ATOM 252 C LEU A 18 9.045 -2.682 -4.636 1.00 0.00 C ATOM 253 O LEU A 18 9.242 -3.094 -5.784 1.00 0.00 O ATOM 254 CB LEU A 18 6.690 -2.588 -3.718 1.00 0.00 C ATOM 255 CG LEU A 18 5.222 -2.134 -3.894 1.00 0.00 C ATOM 256 CD1 LEU A 18 4.337 -3.238 -3.338 1.00 0.00 C ATOM 257 CD2 LEU A 18 4.845 -0.832 -3.180 1.00 0.00 C ATOM 0 H LEU A 18 6.331 -1.007 -5.481 1.00 0.00 H new ATOM 0 HA LEU A 18 8.226 -1.016 -3.622 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.767 -3.595 -4.127 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.878 -2.664 -2.647 1.00 0.00 H new ATOM 0 HG LEU A 18 5.086 -1.943 -4.958 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.290 -2.954 -3.445 1.00 0.00 H new ATOM 0 HD12 LEU A 18 4.520 -4.162 -3.887 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.566 -3.391 -2.283 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.796 -0.605 -3.368 1.00 0.00 H new ATOM 0 HD22 LEU A 18 5.005 -0.945 -2.108 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.465 -0.018 -3.555 1.00 0.00 H new ATOM 269 N PRO A 19 9.815 -3.088 -3.609 1.00 0.00 N ATOM 270 CA PRO A 19 10.857 -4.106 -3.742 1.00 0.00 C ATOM 271 C PRO A 19 10.391 -5.406 -4.409 1.00 0.00 C ATOM 272 O PRO A 19 9.289 -5.904 -4.169 1.00 0.00 O ATOM 273 CB PRO A 19 11.396 -4.327 -2.322 1.00 0.00 C ATOM 274 CG PRO A 19 11.106 -2.991 -1.634 1.00 0.00 C ATOM 275 CD PRO A 19 9.767 -2.597 -2.239 1.00 0.00 C ATOM 0 HA PRO A 19 11.635 -3.760 -4.422 1.00 0.00 H new ATOM 0 HB2 PRO A 19 10.893 -5.156 -1.823 1.00 0.00 H new ATOM 0 HB3 PRO A 19 12.462 -4.557 -2.326 1.00 0.00 H new ATOM 0 HG2 PRO A 19 11.047 -3.096 -0.551 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.879 -2.251 -1.841 1.00 0.00 H new ATOM 0 HD2 PRO A 19 8.938 -3.043 -1.689 1.00 0.00 H new ATOM 0 HD3 PRO A 19 9.624 -1.517 -2.211 1.00 0.00 H new ATOM 283 N TRP A 20 11.280 -5.993 -5.212 1.00 0.00 N ATOM 284 CA TRP A 20 11.089 -7.261 -5.929 1.00 0.00 C ATOM 285 C TRP A 20 10.962 -8.506 -5.019 1.00 0.00 C ATOM 286 O TRP A 20 10.763 -9.616 -5.517 1.00 0.00 O ATOM 287 CB TRP A 20 12.196 -7.390 -6.987 1.00 0.00 C ATOM 288 CG TRP A 20 13.585 -7.084 -6.527 1.00 0.00 C ATOM 289 CD1 TRP A 20 14.252 -5.935 -6.775 1.00 0.00 C ATOM 290 CD2 TRP A 20 14.491 -7.916 -5.742 1.00 0.00 C ATOM 291 NE1 TRP A 20 15.504 -5.992 -6.194 1.00 0.00 N ATOM 292 CE2 TRP A 20 15.705 -7.192 -5.542 1.00 0.00 C ATOM 293 CE3 TRP A 20 14.407 -9.208 -5.179 1.00 0.00 C ATOM 294 CZ2 TRP A 20 16.780 -7.721 -4.813 1.00 0.00 C ATOM 295 CZ3 TRP A 20 15.480 -9.748 -4.442 1.00 0.00 C ATOM 296 CH2 TRP A 20 16.663 -9.008 -4.258 1.00 0.00 C ATOM 0 H TRP A 20 12.196 -5.581 -5.390 1.00 0.00 H new ATOM 0 HA TRP A 20 10.116 -7.229 -6.420 1.00 0.00 H new ATOM 0 HB2 TRP A 20 12.180 -8.408 -7.377 1.00 0.00 H new ATOM 0 HB3 TRP A 20 11.956 -6.726 -7.818 1.00 0.00 H new ATOM 0 HD1 TRP A 20 13.865 -5.100 -7.341 1.00 0.00 H new ATOM 0 HE1 TRP A 20 16.193 -5.242 -6.241 1.00 0.00 H new ATOM 0 HE3 TRP A 20 13.508 -9.791 -5.315 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 17.686 -7.148 -4.680 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 15.394 -10.736 -4.015 1.00 0.00 H new ATOM 0 HH2 TRP A 20 17.480 -9.428 -3.691 1.00 0.00 H new ATOM 307 N SER A 21 11.029 -8.331 -3.692 1.00 0.00 N ATOM 308 CA SER A 21 10.554 -9.300 -2.691 1.00 0.00 C ATOM 309 C SER A 21 9.947 -8.612 -1.442 1.00 0.00 C ATOM 310 O SER A 21 10.248 -8.959 -0.297 1.00 0.00 O ATOM 311 CB SER A 21 11.648 -10.331 -2.376 1.00 0.00 C ATOM 312 OG SER A 21 11.080 -11.544 -1.902 1.00 0.00 O ATOM 0 H SER A 21 11.425 -7.490 -3.273 1.00 0.00 H new ATOM 0 HA SER A 21 9.721 -9.858 -3.119 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.238 -10.526 -3.272 1.00 0.00 H new ATOM 0 HB3 SER A 21 12.329 -9.927 -1.627 1.00 0.00 H new ATOM 0 HG SER A 21 11.795 -12.186 -1.709 1.00 0.00 H new ATOM 318 N CYS A 22 9.110 -7.584 -1.659 1.00 0.00 N ATOM 319 CA CYS A 22 8.337 -6.878 -0.617 1.00 0.00 C ATOM 320 C CYS A 22 7.383 -7.812 0.167 1.00 0.00 C ATOM 321 O CYS A 22 7.013 -8.887 -0.312 1.00 0.00 O ATOM 322 CB CYS A 22 7.559 -5.739 -1.308 1.00 0.00 C ATOM 323 SG CYS A 22 6.980 -4.490 -0.125 1.00 0.00 S ATOM 0 H CYS A 22 8.946 -7.208 -2.593 1.00 0.00 H new ATOM 0 HA CYS A 22 9.026 -6.482 0.129 1.00 0.00 H new ATOM 0 HB2 CYS A 22 8.198 -5.264 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 22 6.705 -6.156 -1.841 1.00 0.00 H new ATOM 0 HG CYS A 22 6.161 -3.675 -0.721 1.00 0.00 H new ATOM 329 N SER A 23 6.927 -7.386 1.347 1.00 0.00 N ATOM 330 CA SER A 23 5.928 -8.092 2.168 1.00 0.00 C ATOM 331 C SER A 23 4.897 -7.152 2.769 1.00 0.00 C ATOM 332 O SER A 23 5.043 -5.934 2.795 1.00 0.00 O ATOM 333 CB SER A 23 6.577 -8.860 3.331 1.00 0.00 C ATOM 334 OG SER A 23 7.268 -7.982 4.211 1.00 0.00 O ATOM 0 H SER A 23 7.248 -6.517 1.774 1.00 0.00 H new ATOM 0 HA SER A 23 5.441 -8.784 1.481 1.00 0.00 H new ATOM 0 HB2 SER A 23 5.810 -9.402 3.884 1.00 0.00 H new ATOM 0 HB3 SER A 23 7.271 -9.603 2.937 1.00 0.00 H new ATOM 0 HG SER A 23 7.668 -8.499 4.941 1.00 0.00 H new ATOM 340 N VAL A 24 3.870 -7.738 3.368 1.00 0.00 N ATOM 341 CA VAL A 24 3.046 -7.124 4.375 1.00 0.00 C ATOM 342 C VAL A 24 3.790 -6.283 5.394 1.00 0.00 C ATOM 343 O VAL A 24 3.411 -5.150 5.633 1.00 0.00 O ATOM 344 CB VAL A 24 2.306 -8.228 5.129 1.00 0.00 C ATOM 345 CG1 VAL A 24 1.255 -7.530 5.943 1.00 0.00 C ATOM 346 CG2 VAL A 24 1.680 -9.249 4.188 1.00 0.00 C ATOM 0 H VAL A 24 3.585 -8.693 3.150 1.00 0.00 H new ATOM 0 HA VAL A 24 2.383 -6.443 3.842 1.00 0.00 H new ATOM 0 HB VAL A 24 2.995 -8.796 5.754 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.686 -8.266 6.510 1.00 0.00 H new ATOM 0 HG12 VAL A 24 1.732 -6.832 6.631 1.00 0.00 H new ATOM 0 HG13 VAL A 24 0.584 -6.985 5.280 1.00 0.00 H new ATOM 0 HG21 VAL A 24 1.166 -10.013 4.771 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.966 -8.750 3.533 1.00 0.00 H new ATOM 0 HG23 VAL A 24 2.460 -9.715 3.586 1.00 0.00 H new ATOM 356 N GLU A 25 4.820 -6.792 6.054 1.00 0.00 N ATOM 357 CA GLU A 25 5.304 -6.108 7.254 1.00 0.00 C ATOM 358 C GLU A 25 6.002 -4.797 6.873 1.00 0.00 C ATOM 359 O GLU A 25 5.949 -3.817 7.602 1.00 0.00 O ATOM 360 CB GLU A 25 6.128 -7.088 8.095 1.00 0.00 C ATOM 361 CG GLU A 25 7.626 -6.891 7.915 1.00 0.00 C ATOM 362 CD GLU A 25 8.462 -7.989 8.601 1.00 0.00 C ATOM 363 OE1 GLU A 25 8.357 -8.163 9.840 1.00 0.00 O ATOM 364 OE2 GLU A 25 9.251 -8.681 7.909 1.00 0.00 O ATOM 0 H GLU A 25 5.323 -7.641 5.797 1.00 0.00 H new ATOM 0 HA GLU A 25 4.482 -5.795 7.898 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.872 -6.964 9.147 1.00 0.00 H new ATOM 0 HB3 GLU A 25 5.863 -8.109 7.821 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.860 -6.875 6.851 1.00 0.00 H new ATOM 0 HG3 GLU A 25 7.911 -5.919 8.318 1.00 0.00 H new ATOM 371 N ASP A 26 6.521 -4.773 5.652 1.00 0.00 N ATOM 372 CA ASP A 26 6.968 -3.635 4.865 1.00 0.00 C ATOM 373 C ASP A 26 5.858 -2.610 4.591 1.00 0.00 C ATOM 374 O ASP A 26 6.073 -1.405 4.692 1.00 0.00 O ATOM 375 CB ASP A 26 7.367 -4.237 3.505 1.00 0.00 C ATOM 376 CG ASP A 26 8.722 -3.773 2.952 1.00 0.00 C ATOM 377 OD1 ASP A 26 9.200 -2.679 3.328 1.00 0.00 O ATOM 378 OD2 ASP A 26 9.314 -4.515 2.131 1.00 0.00 O ATOM 0 H ASP A 26 6.652 -5.643 5.136 1.00 0.00 H new ATOM 0 HA ASP A 26 7.762 -3.114 5.401 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.384 -5.323 3.598 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.593 -3.992 2.777 1.00 0.00 H new ATOM 383 N VAL A 27 4.669 -3.099 4.228 1.00 0.00 N ATOM 384 CA VAL A 27 3.500 -2.339 3.772 1.00 0.00 C ATOM 385 C VAL A 27 2.852 -1.621 4.958 1.00 0.00 C ATOM 386 O VAL A 27 2.473 -0.454 4.867 1.00 0.00 O ATOM 387 CB VAL A 27 2.551 -3.317 3.021 1.00 0.00 C ATOM 388 CG1 VAL A 27 1.338 -3.877 3.740 1.00 0.00 C ATOM 389 CG2 VAL A 27 2.057 -2.750 1.696 1.00 0.00 C ATOM 0 H VAL A 27 4.485 -4.102 4.246 1.00 0.00 H new ATOM 0 HA VAL A 27 3.775 -1.551 3.071 1.00 0.00 H new ATOM 0 HB VAL A 27 3.235 -4.158 2.905 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.791 -4.539 3.069 1.00 0.00 H new ATOM 0 HG12 VAL A 27 1.662 -4.437 4.618 1.00 0.00 H new ATOM 0 HG13 VAL A 27 0.689 -3.058 4.051 1.00 0.00 H new ATOM 0 HG21 VAL A 27 1.399 -3.473 1.214 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.509 -1.825 1.878 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.909 -2.546 1.047 1.00 0.00 H new ATOM 399 N GLN A 28 2.837 -2.290 6.114 1.00 0.00 N ATOM 400 CA GLN A 28 2.293 -1.788 7.373 1.00 0.00 C ATOM 401 C GLN A 28 3.311 -1.023 8.235 1.00 0.00 C ATOM 402 O GLN A 28 2.941 -0.178 9.044 1.00 0.00 O ATOM 403 CB GLN A 28 1.650 -2.961 8.112 1.00 0.00 C ATOM 404 CG GLN A 28 2.490 -4.147 8.535 1.00 0.00 C ATOM 405 CD GLN A 28 1.909 -4.842 9.755 1.00 0.00 C ATOM 406 OE1 GLN A 28 2.348 -4.667 10.883 1.00 0.00 O ATOM 407 NE2 GLN A 28 0.885 -5.648 9.574 1.00 0.00 N ATOM 0 H GLN A 28 3.219 -3.232 6.199 1.00 0.00 H new ATOM 0 HA GLN A 28 1.539 -1.034 7.149 1.00 0.00 H new ATOM 0 HB2 GLN A 28 1.182 -2.559 9.011 1.00 0.00 H new ATOM 0 HB3 GLN A 28 0.849 -3.342 7.479 1.00 0.00 H new ATOM 0 HG2 GLN A 28 2.559 -4.857 7.710 1.00 0.00 H new ATOM 0 HG3 GLN A 28 3.505 -3.814 8.755 1.00 0.00 H new ATOM 0 HE21 GLN A 28 0.514 -5.798 8.636 1.00 0.00 H new ATOM 0 HE22 GLN A 28 0.462 -6.122 10.372 1.00 0.00 H new ATOM 416 N ASN A 29 4.597 -1.272 8.006 1.00 0.00 N ATOM 417 CA ASN A 29 5.728 -0.403 8.395 1.00 0.00 C ATOM 418 C ASN A 29 5.743 0.929 7.623 1.00 0.00 C ATOM 419 O ASN A 29 5.831 1.993 8.239 1.00 0.00 O ATOM 420 CB ASN A 29 7.054 -1.144 8.141 1.00 0.00 C ATOM 421 CG ASN A 29 8.278 -0.262 8.316 1.00 0.00 C ATOM 422 OD1 ASN A 29 8.636 0.148 9.411 1.00 0.00 O ATOM 423 ND2 ASN A 29 8.946 0.065 7.233 1.00 0.00 N ATOM 0 H ASN A 29 4.903 -2.118 7.525 1.00 0.00 H new ATOM 0 HA ASN A 29 5.608 -0.171 9.453 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.125 -1.992 8.823 1.00 0.00 H new ATOM 0 HB3 ASN A 29 7.048 -1.549 7.129 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.769 0.664 7.303 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.642 -0.280 6.323 1.00 0.00 H new ATOM 430 N PHE A 30 5.635 0.888 6.288 1.00 0.00 N ATOM 431 CA PHE A 30 5.549 2.072 5.431 1.00 0.00 C ATOM 432 C PHE A 30 4.375 2.970 5.820 1.00 0.00 C ATOM 433 O PHE A 30 4.457 4.196 5.728 1.00 0.00 O ATOM 434 CB PHE A 30 5.524 1.625 3.964 1.00 0.00 C ATOM 435 CG PHE A 30 5.097 2.683 2.985 1.00 0.00 C ATOM 436 CD1 PHE A 30 5.893 3.820 2.812 1.00 0.00 C ATOM 437 CD2 PHE A 30 3.903 2.541 2.262 1.00 0.00 C ATOM 438 CE1 PHE A 30 5.509 4.797 1.887 1.00 0.00 C ATOM 439 CE2 PHE A 30 3.518 3.530 1.342 1.00 0.00 C ATOM 440 CZ PHE A 30 4.343 4.648 1.114 1.00 0.00 C ATOM 0 H PHE A 30 5.605 0.012 5.766 1.00 0.00 H new ATOM 0 HA PHE A 30 6.432 2.695 5.573 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.520 1.277 3.689 1.00 0.00 H new ATOM 0 HB3 PHE A 30 4.851 0.772 3.871 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.798 3.943 3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 30 3.280 1.672 2.413 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.118 5.680 1.764 1.00 0.00 H new ATOM 0 HE2 PHE A 30 2.585 3.432 0.807 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.086 5.377 0.360 1.00 0.00 H new ATOM 450 N LEU A 31 3.324 2.341 6.342 1.00 0.00 N ATOM 451 CA LEU A 31 2.105 2.983 6.832 1.00 0.00 C ATOM 452 C LEU A 31 1.820 2.675 8.299 1.00 0.00 C ATOM 453 O LEU A 31 0.701 2.373 8.707 1.00 0.00 O ATOM 454 CB LEU A 31 0.972 2.640 5.911 1.00 0.00 C ATOM 455 CG LEU A 31 1.226 3.398 4.603 1.00 0.00 C ATOM 456 CD1 LEU A 31 0.699 2.464 3.583 1.00 0.00 C ATOM 457 CD2 LEU A 31 0.522 4.749 4.548 1.00 0.00 C ATOM 0 H LEU A 31 3.297 1.326 6.439 1.00 0.00 H new ATOM 0 HA LEU A 31 2.240 4.064 6.817 1.00 0.00 H new ATOM 0 HB2 LEU A 31 0.928 1.565 5.734 1.00 0.00 H new ATOM 0 HB3 LEU A 31 0.016 2.930 6.348 1.00 0.00 H new ATOM 0 HG LEU A 31 2.277 3.654 4.466 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.825 2.899 2.592 1.00 0.00 H new ATOM 0 HD12 LEU A 31 1.243 1.521 3.637 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -0.360 2.283 3.768 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.742 5.235 3.598 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.554 4.603 4.641 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.875 5.377 5.367 1.00 0.00 H new ATOM 469 N SER A 32 2.872 2.776 9.095 1.00 0.00 N ATOM 470 CA SER A 32 2.794 2.746 10.566 1.00 0.00 C ATOM 471 C SER A 32 1.929 3.896 11.140 1.00 0.00 C ATOM 472 O SER A 32 1.473 3.837 12.283 1.00 0.00 O ATOM 473 CB SER A 32 4.206 2.677 11.152 1.00 0.00 C ATOM 474 OG SER A 32 4.208 2.472 12.559 1.00 0.00 O ATOM 0 H SER A 32 3.823 2.883 8.743 1.00 0.00 H new ATOM 0 HA SER A 32 2.268 1.842 10.875 1.00 0.00 H new ATOM 0 HB2 SER A 32 4.755 1.868 10.671 1.00 0.00 H new ATOM 0 HB3 SER A 32 4.735 3.602 10.923 1.00 0.00 H new ATOM 0 HG SER A 32 5.132 2.434 12.883 1.00 0.00 H new ATOM 480 N ASP A 33 1.618 4.909 10.321 1.00 0.00 N ATOM 481 CA ASP A 33 0.573 5.926 10.515 1.00 0.00 C ATOM 482 C ASP A 33 -0.848 5.336 10.646 1.00 0.00 C ATOM 483 O ASP A 33 -1.751 5.985 11.181 1.00 0.00 O ATOM 484 CB ASP A 33 0.480 6.895 9.304 1.00 0.00 C ATOM 485 CG ASP A 33 1.712 7.152 8.428 1.00 0.00 C ATOM 486 OD1 ASP A 33 2.475 6.213 8.103 1.00 0.00 O ATOM 487 OD2 ASP A 33 1.828 8.284 7.907 1.00 0.00 O ATOM 0 H ASP A 33 2.123 5.050 9.446 1.00 0.00 H new ATOM 0 HA ASP A 33 0.873 6.427 11.435 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -0.309 6.522 8.651 1.00 0.00 H new ATOM 0 HB3 ASP A 33 0.148 7.860 9.687 1.00 0.00 H new ATOM 492 N CYS A 34 -1.073 4.157 10.057 1.00 0.00 N ATOM 493 CA CYS A 34 -2.316 3.827 9.363 1.00 0.00 C ATOM 494 C CYS A 34 -2.958 2.528 9.870 1.00 0.00 C ATOM 495 O CYS A 34 -2.273 1.592 10.294 1.00 0.00 O ATOM 496 CB CYS A 34 -1.992 3.699 7.858 1.00 0.00 C ATOM 497 SG CYS A 34 -3.393 4.263 6.880 1.00 0.00 S ATOM 0 H CYS A 34 -0.389 3.400 10.050 1.00 0.00 H new ATOM 0 HA CYS A 34 -3.040 4.620 9.554 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.108 4.288 7.616 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.761 2.662 7.614 1.00 0.00 H new ATOM 0 HG CYS A 34 -4.464 4.267 7.617 1.00 0.00 H new ATOM 503 N THR A 35 -4.284 2.447 9.759 1.00 0.00 N ATOM 504 CA THR A 35 -5.061 1.230 10.019 1.00 0.00 C ATOM 505 C THR A 35 -5.310 0.501 8.706 1.00 0.00 C ATOM 506 O THR A 35 -5.952 1.020 7.795 1.00 0.00 O ATOM 507 CB THR A 35 -6.434 1.523 10.668 1.00 0.00 C ATOM 508 OG1 THR A 35 -6.466 2.748 11.371 1.00 0.00 O ATOM 509 CG2 THR A 35 -6.882 0.436 11.641 1.00 0.00 C ATOM 0 H THR A 35 -4.862 3.240 9.480 1.00 0.00 H new ATOM 0 HA THR A 35 -4.477 0.625 10.713 1.00 0.00 H new ATOM 0 HB THR A 35 -7.114 1.564 9.817 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.413 3.492 10.735 1.00 0.00 H new ATOM 0 HG21 THR A 35 -7.852 0.702 12.062 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.963 -0.514 11.113 1.00 0.00 H new ATOM 0 HG23 THR A 35 -6.151 0.343 12.444 1.00 0.00 H new ATOM 517 N ILE A 36 -4.849 -0.741 8.620 1.00 0.00 N ATOM 518 CA ILE A 36 -5.381 -1.724 7.667 1.00 0.00 C ATOM 519 C ILE A 36 -6.570 -2.418 8.351 1.00 0.00 C ATOM 520 O ILE A 36 -6.680 -2.428 9.576 1.00 0.00 O ATOM 521 CB ILE A 36 -4.301 -2.793 7.323 1.00 0.00 C ATOM 522 CG1 ILE A 36 -2.814 -2.362 7.311 1.00 0.00 C ATOM 523 CG2 ILE A 36 -4.609 -3.523 6.008 1.00 0.00 C ATOM 524 CD1 ILE A 36 -2.391 -1.201 6.406 1.00 0.00 C ATOM 0 H ILE A 36 -4.096 -1.101 9.206 1.00 0.00 H new ATOM 0 HA ILE A 36 -5.679 -1.228 6.743 1.00 0.00 H new ATOM 0 HB ILE A 36 -4.391 -3.450 8.188 1.00 0.00 H new ATOM 0 HG12 ILE A 36 -2.537 -2.102 8.333 1.00 0.00 H new ATOM 0 HG13 ILE A 36 -2.220 -3.232 7.031 1.00 0.00 H new ATOM 0 HG21 ILE A 36 -3.830 -4.258 5.809 1.00 0.00 H new ATOM 0 HG22 ILE A 36 -5.572 -4.028 6.089 1.00 0.00 H new ATOM 0 HG23 ILE A 36 -4.645 -2.802 5.191 1.00 0.00 H new ATOM 0 HD11 ILE A 36 -1.321 -1.026 6.515 1.00 0.00 H new ATOM 0 HD12 ILE A 36 -2.615 -1.448 5.368 1.00 0.00 H new ATOM 0 HD13 ILE A 36 -2.936 -0.301 6.690 1.00 0.00 H new ATOM 536 N HIS A 37 -7.441 -3.061 7.582 1.00 0.00 N ATOM 537 CA HIS A 37 -8.624 -3.788 8.077 1.00 0.00 C ATOM 538 C HIS A 37 -8.311 -5.059 8.909 1.00 0.00 C ATOM 539 O HIS A 37 -9.188 -5.660 9.531 1.00 0.00 O ATOM 540 CB HIS A 37 -9.525 -3.928 6.838 1.00 0.00 C ATOM 541 CG HIS A 37 -10.678 -4.891 6.763 1.00 0.00 C ATOM 542 ND1 HIS A 37 -11.324 -5.510 7.800 1.00 0.00 N ATOM 543 CD2 HIS A 37 -11.438 -5.095 5.641 1.00 0.00 C ATOM 544 CE1 HIS A 37 -12.434 -6.082 7.319 1.00 0.00 C ATOM 545 NE2 HIS A 37 -12.552 -5.865 5.998 1.00 0.00 N ATOM 0 H HIS A 37 -7.349 -3.097 6.567 1.00 0.00 H new ATOM 0 HA HIS A 37 -9.164 -3.250 8.857 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -9.937 -2.938 6.643 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -8.867 -4.170 6.004 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -11.013 -5.531 8.771 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -11.216 -4.725 4.651 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -13.140 -6.643 7.913 1.00 0.00 H new ATOM 553 N ASP A 38 -7.028 -5.382 9.028 1.00 0.00 N ATOM 554 CA ASP A 38 -6.454 -6.327 9.998 1.00 0.00 C ATOM 555 C ASP A 38 -4.965 -6.030 10.256 1.00 0.00 C ATOM 556 O ASP A 38 -4.546 -5.833 11.397 1.00 0.00 O ATOM 557 CB ASP A 38 -6.612 -7.750 9.446 1.00 0.00 C ATOM 558 CG ASP A 38 -5.694 -8.763 10.150 1.00 0.00 C ATOM 559 OD1 ASP A 38 -6.051 -9.257 11.246 1.00 0.00 O ATOM 560 OD2 ASP A 38 -4.607 -9.040 9.587 1.00 0.00 O ATOM 0 H ASP A 38 -6.317 -4.974 8.421 1.00 0.00 H new ATOM 0 HA ASP A 38 -6.981 -6.225 10.946 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -7.649 -8.066 9.558 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -6.393 -7.748 8.378 1.00 0.00 H new ATOM 565 N GLY A 39 -4.178 -5.997 9.178 1.00 0.00 N ATOM 566 CA GLY A 39 -2.720 -5.833 9.196 1.00 0.00 C ATOM 567 C GLY A 39 -2.010 -6.640 8.111 1.00 0.00 C ATOM 568 O GLY A 39 -1.072 -6.146 7.487 1.00 0.00 O ATOM 0 H GLY A 39 -4.551 -6.087 8.233 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -2.478 -4.777 9.071 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -2.339 -6.134 10.172 1.00 0.00 H new ATOM 572 N ALA A 40 -2.520 -7.839 7.840 1.00 0.00 N ATOM 573 CA ALA A 40 -2.145 -8.707 6.721 1.00 0.00 C ATOM 574 C ALA A 40 -3.393 -9.268 6.018 1.00 0.00 C ATOM 575 O ALA A 40 -3.367 -9.507 4.814 1.00 0.00 O ATOM 576 CB ALA A 40 -1.307 -9.863 7.287 1.00 0.00 C ATOM 0 H ALA A 40 -3.245 -8.255 8.425 1.00 0.00 H new ATOM 0 HA ALA A 40 -1.577 -8.136 5.986 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -1.011 -10.529 6.476 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -0.416 -9.463 7.771 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -1.898 -10.418 8.015 1.00 0.00 H new ATOM 582 N ALA A 41 -4.522 -9.398 6.724 1.00 0.00 N ATOM 583 CA ALA A 41 -5.773 -9.921 6.155 1.00 0.00 C ATOM 584 C ALA A 41 -6.577 -8.867 5.353 1.00 0.00 C ATOM 585 O ALA A 41 -7.766 -9.061 5.088 1.00 0.00 O ATOM 586 CB ALA A 41 -6.593 -10.609 7.256 1.00 0.00 C ATOM 0 H ALA A 41 -4.596 -9.143 7.709 1.00 0.00 H new ATOM 0 HA ALA A 41 -5.515 -10.671 5.407 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -7.520 -10.996 6.832 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.016 -11.432 7.679 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -6.826 -9.889 8.040 1.00 0.00 H new ATOM 592 N GLY A 42 -5.931 -7.764 4.945 1.00 0.00 N ATOM 593 CA GLY A 42 -6.445 -6.829 3.941 1.00 0.00 C ATOM 594 C GLY A 42 -5.437 -6.618 2.811 1.00 0.00 C ATOM 595 O GLY A 42 -5.777 -6.071 1.770 1.00 0.00 O ATOM 0 H GLY A 42 -5.019 -7.495 5.313 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.380 -7.210 3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.671 -5.873 4.413 1.00 0.00 H new ATOM 599 N VAL A 43 -4.189 -7.053 2.986 1.00 0.00 N ATOM 600 CA VAL A 43 -3.092 -6.880 2.067 1.00 0.00 C ATOM 601 C VAL A 43 -2.963 -8.076 1.123 1.00 0.00 C ATOM 602 O VAL A 43 -3.322 -9.210 1.454 1.00 0.00 O ATOM 603 CB VAL A 43 -1.814 -6.632 2.882 1.00 0.00 C ATOM 604 CG1 VAL A 43 -1.928 -5.769 4.145 1.00 0.00 C ATOM 605 CG2 VAL A 43 -0.924 -7.805 3.111 1.00 0.00 C ATOM 0 H VAL A 43 -3.913 -7.563 3.825 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.273 -6.017 1.426 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.308 -6.000 2.152 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -0.949 -5.681 4.615 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.292 -4.777 3.876 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.625 -6.235 4.842 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.059 -7.496 3.698 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.472 -8.578 3.651 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -0.589 -8.200 2.152 1.00 0.00 H new ATOM 615 N HIS A 44 -2.386 -7.817 -0.044 1.00 0.00 N ATOM 616 CA HIS A 44 -2.179 -8.787 -1.108 1.00 0.00 C ATOM 617 C HIS A 44 -0.967 -8.367 -1.927 1.00 0.00 C ATOM 618 O HIS A 44 -0.798 -7.183 -2.213 1.00 0.00 O ATOM 619 CB HIS A 44 -3.394 -8.803 -2.049 1.00 0.00 C ATOM 620 CG HIS A 44 -4.741 -8.601 -1.409 1.00 0.00 C ATOM 621 ND1 HIS A 44 -5.308 -7.378 -1.154 1.00 0.00 N ATOM 622 CD2 HIS A 44 -5.648 -9.559 -1.048 1.00 0.00 C ATOM 623 CE1 HIS A 44 -6.531 -7.577 -0.645 1.00 0.00 C ATOM 624 NE2 HIS A 44 -6.784 -8.900 -0.558 1.00 0.00 N ATOM 0 H HIS A 44 -2.036 -6.889 -0.283 1.00 0.00 H new ATOM 0 HA HIS A 44 -2.035 -9.772 -0.665 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.254 -8.026 -2.801 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -3.406 -9.758 -2.575 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -4.872 -6.471 -1.323 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.514 -10.628 -1.126 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.214 -6.795 -0.348 1.00 0.00 H new ATOM 632 N PHE A 45 -0.167 -9.328 -2.369 1.00 0.00 N ATOM 633 CA PHE A 45 1.042 -9.071 -3.143 1.00 0.00 C ATOM 634 C PHE A 45 0.935 -9.757 -4.501 1.00 0.00 C ATOM 635 O PHE A 45 0.411 -10.869 -4.608 1.00 0.00 O ATOM 636 CB PHE A 45 2.262 -9.490 -2.311 1.00 0.00 C ATOM 637 CG PHE A 45 2.607 -8.420 -1.292 1.00 0.00 C ATOM 638 CD1 PHE A 45 1.874 -8.294 -0.090 1.00 0.00 C ATOM 639 CD2 PHE A 45 3.573 -7.450 -1.626 1.00 0.00 C ATOM 640 CE1 PHE A 45 2.061 -7.170 0.726 1.00 0.00 C ATOM 641 CE2 PHE A 45 3.781 -6.345 -0.785 1.00 0.00 C ATOM 642 CZ PHE A 45 3.015 -6.202 0.380 1.00 0.00 C ATOM 0 H PHE A 45 -0.340 -10.319 -2.199 1.00 0.00 H new ATOM 0 HA PHE A 45 1.165 -8.010 -3.358 1.00 0.00 H new ATOM 0 HB2 PHE A 45 2.056 -10.431 -1.802 1.00 0.00 H new ATOM 0 HB3 PHE A 45 3.115 -9.663 -2.968 1.00 0.00 H new ATOM 0 HD1 PHE A 45 1.172 -9.062 0.199 1.00 0.00 H new ATOM 0 HD2 PHE A 45 4.154 -7.557 -2.530 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.470 -7.049 1.622 1.00 0.00 H new ATOM 0 HE2 PHE A 45 4.529 -5.607 -1.035 1.00 0.00 H new ATOM 0 HZ PHE A 45 3.160 -5.341 1.015 1.00 0.00 H new ATOM 652 N ILE A 46 1.391 -9.069 -5.550 1.00 0.00 N ATOM 653 CA ILE A 46 1.315 -9.560 -6.929 1.00 0.00 C ATOM 654 C ILE A 46 2.597 -10.290 -7.251 1.00 0.00 C ATOM 655 O ILE A 46 3.694 -9.907 -6.848 1.00 0.00 O ATOM 656 CB ILE A 46 1.080 -8.413 -7.941 1.00 0.00 C ATOM 657 CG1 ILE A 46 -0.064 -7.452 -7.498 1.00 0.00 C ATOM 658 CG2 ILE A 46 0.912 -8.981 -9.374 1.00 0.00 C ATOM 659 CD1 ILE A 46 -1.273 -7.386 -8.424 1.00 0.00 C ATOM 0 H ILE A 46 1.826 -8.150 -5.467 1.00 0.00 H new ATOM 0 HA ILE A 46 0.463 -10.234 -7.013 1.00 0.00 H new ATOM 0 HB ILE A 46 1.968 -7.782 -7.959 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.405 -7.756 -6.508 1.00 0.00 H new ATOM 0 HG13 ILE A 46 0.349 -6.448 -7.399 1.00 0.00 H new ATOM 0 HG21 ILE A 46 0.748 -8.161 -10.073 1.00 0.00 H new ATOM 0 HG22 ILE A 46 1.813 -9.525 -9.658 1.00 0.00 H new ATOM 0 HG23 ILE A 46 0.057 -9.657 -9.400 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -2.005 -6.688 -8.018 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -0.957 -7.048 -9.411 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -1.723 -8.376 -8.506 1.00 0.00 H new ATOM 671 N TYR A 47 2.415 -11.373 -7.984 1.00 0.00 N ATOM 672 CA TYR A 47 3.315 -12.495 -8.024 1.00 0.00 C ATOM 673 C TYR A 47 3.462 -12.913 -9.481 1.00 0.00 C ATOM 674 O TYR A 47 2.499 -13.347 -10.118 1.00 0.00 O ATOM 675 CB TYR A 47 2.727 -13.575 -7.111 1.00 0.00 C ATOM 676 CG TYR A 47 3.492 -13.714 -5.812 1.00 0.00 C ATOM 677 CD1 TYR A 47 3.269 -12.776 -4.793 1.00 0.00 C ATOM 678 CD2 TYR A 47 4.444 -14.733 -5.634 1.00 0.00 C ATOM 679 CE1 TYR A 47 3.970 -12.864 -3.579 1.00 0.00 C ATOM 680 CE2 TYR A 47 5.177 -14.810 -4.431 1.00 0.00 C ATOM 681 CZ TYR A 47 4.935 -13.877 -3.396 1.00 0.00 C ATOM 682 OH TYR A 47 5.628 -13.944 -2.227 1.00 0.00 O ATOM 0 H TYR A 47 1.602 -11.493 -8.589 1.00 0.00 H new ATOM 0 HA TYR A 47 4.318 -12.275 -7.658 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.687 -13.335 -6.892 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.730 -14.531 -7.635 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.554 -11.981 -4.943 1.00 0.00 H new ATOM 0 HD2 TYR A 47 4.614 -15.456 -6.418 1.00 0.00 H new ATOM 0 HE1 TYR A 47 3.771 -12.157 -2.787 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.922 -15.581 -4.301 1.00 0.00 H new ATOM 0 HH TYR A 47 6.253 -14.698 -2.260 1.00 0.00 H new ATOM 793 N SER A 54 6.115 -8.824 -7.948 1.00 0.00 N ATOM 794 CA SER A 54 6.165 -7.993 -9.170 1.00 0.00 C ATOM 795 C SER A 54 6.516 -6.498 -8.936 1.00 0.00 C ATOM 796 O SER A 54 6.330 -5.666 -9.828 1.00 0.00 O ATOM 797 CB SER A 54 4.812 -8.160 -9.891 1.00 0.00 C ATOM 798 OG SER A 54 4.848 -7.701 -11.231 1.00 0.00 O ATOM 0 HA SER A 54 6.993 -8.346 -9.785 1.00 0.00 H new ATOM 0 HB2 SER A 54 4.525 -9.212 -9.879 1.00 0.00 H new ATOM 0 HB3 SER A 54 4.043 -7.614 -9.344 1.00 0.00 H new ATOM 0 HG SER A 54 5.347 -6.859 -11.275 1.00 0.00 H new ATOM 804 N GLY A 55 6.964 -6.120 -7.731 1.00 0.00 N ATOM 805 CA GLY A 55 6.998 -4.728 -7.235 1.00 0.00 C ATOM 806 C GLY A 55 5.639 -4.028 -7.279 1.00 0.00 C ATOM 807 O GLY A 55 5.562 -2.803 -7.393 1.00 0.00 O ATOM 0 H GLY A 55 7.324 -6.790 -7.051 1.00 0.00 H new ATOM 0 HA2 GLY A 55 7.365 -4.726 -6.209 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.711 -4.157 -7.830 1.00 0.00 H new ATOM 811 N GLU A 56 4.561 -4.808 -7.202 1.00 0.00 N ATOM 812 CA GLU A 56 3.200 -4.352 -7.095 1.00 0.00 C ATOM 813 C GLU A 56 2.407 -5.223 -6.108 1.00 0.00 C ATOM 814 O GLU A 56 2.708 -6.400 -5.889 1.00 0.00 O ATOM 815 CB GLU A 56 2.563 -4.306 -8.496 1.00 0.00 C ATOM 816 CG GLU A 56 1.502 -3.218 -8.469 1.00 0.00 C ATOM 817 CD GLU A 56 0.916 -2.876 -9.844 1.00 0.00 C ATOM 818 OE1 GLU A 56 1.554 -2.117 -10.611 1.00 0.00 O ATOM 819 OE2 GLU A 56 -0.245 -3.255 -10.125 1.00 0.00 O ATOM 0 H GLU A 56 4.631 -5.826 -7.214 1.00 0.00 H new ATOM 0 HA GLU A 56 3.181 -3.340 -6.690 1.00 0.00 H new ATOM 0 HB2 GLU A 56 3.316 -4.091 -9.255 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.121 -5.269 -8.750 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.693 -3.532 -7.810 1.00 0.00 H new ATOM 0 HG3 GLU A 56 1.934 -2.316 -8.036 1.00 0.00 H new ATOM 826 N ALA A 57 1.399 -4.616 -5.495 1.00 0.00 N ATOM 827 CA ALA A 57 0.576 -5.142 -4.419 1.00 0.00 C ATOM 828 C ALA A 57 -0.718 -4.311 -4.310 1.00 0.00 C ATOM 829 O ALA A 57 -0.854 -3.278 -4.964 1.00 0.00 O ATOM 830 CB ALA A 57 1.413 -5.040 -3.143 1.00 0.00 C ATOM 0 H ALA A 57 1.116 -3.672 -5.759 1.00 0.00 H new ATOM 0 HA ALA A 57 0.283 -6.177 -4.595 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.839 -5.424 -2.300 1.00 0.00 H new ATOM 0 HB2 ALA A 57 2.325 -5.626 -3.258 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.673 -3.997 -2.961 1.00 0.00 H new ATOM 836 N PHE A 58 -1.665 -4.737 -3.480 1.00 0.00 N ATOM 837 CA PHE A 58 -2.954 -4.070 -3.239 1.00 0.00 C ATOM 838 C PHE A 58 -3.375 -4.324 -1.774 1.00 0.00 C ATOM 839 O PHE A 58 -3.148 -5.411 -1.249 1.00 0.00 O ATOM 840 CB PHE A 58 -4.013 -4.660 -4.168 1.00 0.00 C ATOM 841 CG PHE A 58 -3.941 -4.145 -5.602 1.00 0.00 C ATOM 842 CD1 PHE A 58 -2.993 -4.690 -6.487 1.00 0.00 C ATOM 843 CD2 PHE A 58 -4.786 -3.112 -6.061 1.00 0.00 C ATOM 844 CE1 PHE A 58 -2.839 -4.167 -7.780 1.00 0.00 C ATOM 845 CE2 PHE A 58 -4.730 -2.698 -7.404 1.00 0.00 C ATOM 846 CZ PHE A 58 -3.729 -3.197 -8.253 1.00 0.00 C ATOM 0 H PHE A 58 -1.558 -5.590 -2.931 1.00 0.00 H new ATOM 0 HA PHE A 58 -2.858 -3.000 -3.426 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.909 -5.745 -4.177 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -5.000 -4.438 -3.763 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -2.378 -5.519 -6.168 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -5.477 -2.638 -5.380 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -2.033 -4.513 -8.410 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -5.458 -1.996 -7.783 1.00 0.00 H new ATOM 0 HZ PHE A 58 -3.647 -2.833 -9.267 1.00 0.00 H new ATOM 856 N VAL A 59 -4.023 -3.379 -1.097 1.00 0.00 N ATOM 857 CA VAL A 59 -4.275 -3.405 0.360 1.00 0.00 C ATOM 858 C VAL A 59 -5.652 -2.803 0.672 1.00 0.00 C ATOM 859 O VAL A 59 -5.795 -1.588 0.582 1.00 0.00 O ATOM 860 CB VAL A 59 -3.181 -2.583 1.088 1.00 0.00 C ATOM 861 CG1 VAL A 59 -3.483 -2.421 2.584 1.00 0.00 C ATOM 862 CG2 VAL A 59 -1.810 -3.258 0.984 1.00 0.00 C ATOM 0 H VAL A 59 -4.402 -2.547 -1.550 1.00 0.00 H new ATOM 0 HA VAL A 59 -4.252 -4.439 0.704 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.173 -1.610 0.597 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -2.691 -1.839 3.054 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.435 -1.906 2.709 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.538 -3.404 3.053 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -1.067 -2.655 1.505 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.857 -4.248 1.438 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.530 -3.352 -0.065 1.00 0.00 H new ATOM 872 N GLU A 60 -6.665 -3.585 1.068 1.00 0.00 N ATOM 873 CA GLU A 60 -7.797 -3.084 1.845 1.00 0.00 C ATOM 874 C GLU A 60 -7.318 -2.446 3.157 1.00 0.00 C ATOM 875 O GLU A 60 -6.984 -3.143 4.119 1.00 0.00 O ATOM 876 CB GLU A 60 -8.748 -4.230 2.209 1.00 0.00 C ATOM 877 CG GLU A 60 -9.854 -4.517 1.199 1.00 0.00 C ATOM 878 CD GLU A 60 -9.716 -5.758 0.320 1.00 0.00 C ATOM 879 OE1 GLU A 60 -9.283 -6.821 0.814 1.00 0.00 O ATOM 880 OE2 GLU A 60 -10.209 -5.745 -0.829 1.00 0.00 O ATOM 0 H GLU A 60 -6.719 -4.581 0.857 1.00 0.00 H new ATOM 0 HA GLU A 60 -8.309 -2.343 1.230 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.159 -5.137 2.343 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -9.209 -4.004 3.171 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -10.793 -4.598 1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.941 -3.651 0.543 1.00 0.00 H new ATOM 887 N LEU A 61 -7.314 -1.117 3.219 1.00 0.00 N ATOM 888 CA LEU A 61 -7.162 -0.389 4.480 1.00 0.00 C ATOM 889 C LEU A 61 -8.383 -0.567 5.402 1.00 0.00 C ATOM 890 O LEU A 61 -9.369 -1.214 5.052 1.00 0.00 O ATOM 891 CB LEU A 61 -6.797 1.085 4.236 1.00 0.00 C ATOM 892 CG LEU A 61 -5.349 1.234 3.785 1.00 0.00 C ATOM 893 CD1 LEU A 61 -5.003 2.357 2.858 1.00 0.00 C ATOM 894 CD2 LEU A 61 -4.348 1.241 4.933 1.00 0.00 C ATOM 0 H LEU A 61 -7.415 -0.515 2.402 1.00 0.00 H new ATOM 0 HA LEU A 61 -6.322 -0.829 5.017 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -7.460 1.505 3.479 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -6.955 1.656 5.151 1.00 0.00 H new ATOM 0 HG LEU A 61 -5.263 0.325 3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.937 2.327 2.632 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -5.573 2.255 1.935 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -5.246 3.308 3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.339 1.350 4.535 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -4.567 2.074 5.601 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -4.421 0.304 5.485 1.00 0.00 H new ATOM 906 N GLY A 62 -8.308 -0.020 6.612 1.00 0.00 N ATOM 907 CA GLY A 62 -9.305 -0.214 7.667 1.00 0.00 C ATOM 908 C GLY A 62 -10.382 0.880 7.751 1.00 0.00 C ATOM 909 O GLY A 62 -11.365 0.718 8.478 1.00 0.00 O ATOM 0 H GLY A 62 -7.536 0.584 6.895 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -9.796 -1.175 7.511 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -8.791 -0.271 8.626 1.00 0.00 H new ATOM 913 N SER A 63 -10.257 1.928 6.932 1.00 0.00 N ATOM 914 CA SER A 63 -11.301 2.887 6.544 1.00 0.00 C ATOM 915 C SER A 63 -10.856 3.646 5.283 1.00 0.00 C ATOM 916 O SER A 63 -9.703 3.526 4.869 1.00 0.00 O ATOM 917 CB SER A 63 -11.591 3.860 7.691 1.00 0.00 C ATOM 918 OG SER A 63 -10.530 4.772 7.881 1.00 0.00 O ATOM 0 H SER A 63 -9.363 2.146 6.491 1.00 0.00 H new ATOM 0 HA SER A 63 -12.222 2.346 6.325 1.00 0.00 H new ATOM 0 HB2 SER A 63 -12.509 4.408 7.480 1.00 0.00 H new ATOM 0 HB3 SER A 63 -11.759 3.299 8.611 1.00 0.00 H new ATOM 0 HG SER A 63 -9.819 4.343 8.401 1.00 0.00 H new ATOM 924 N GLU A 64 -11.707 4.462 4.652 1.00 0.00 N ATOM 925 CA GLU A 64 -11.235 5.330 3.555 1.00 0.00 C ATOM 926 C GLU A 64 -10.439 6.537 4.064 1.00 0.00 C ATOM 927 O GLU A 64 -9.652 7.104 3.318 1.00 0.00 O ATOM 928 CB GLU A 64 -12.377 5.788 2.643 1.00 0.00 C ATOM 929 CG GLU A 64 -12.068 5.516 1.150 1.00 0.00 C ATOM 930 CD GLU A 64 -12.336 6.732 0.246 1.00 0.00 C ATOM 931 OE1 GLU A 64 -13.250 7.523 0.567 1.00 0.00 O ATOM 932 OE2 GLU A 64 -11.705 6.866 -0.826 1.00 0.00 O ATOM 0 H GLU A 64 -12.700 4.544 4.870 1.00 0.00 H new ATOM 0 HA GLU A 64 -10.560 4.713 2.962 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -13.295 5.272 2.924 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -12.553 6.854 2.789 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -11.024 5.219 1.050 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -12.672 4.676 0.807 1.00 0.00 H new ATOM 939 N ASP A 65 -10.566 6.922 5.332 1.00 0.00 N ATOM 940 CA ASP A 65 -9.642 7.871 5.934 1.00 0.00 C ATOM 941 C ASP A 65 -8.249 7.235 6.113 1.00 0.00 C ATOM 942 O ASP A 65 -7.248 7.926 5.955 1.00 0.00 O ATOM 943 CB ASP A 65 -10.259 8.385 7.236 1.00 0.00 C ATOM 944 CG ASP A 65 -11.388 9.419 7.022 1.00 0.00 C ATOM 945 OD1 ASP A 65 -11.854 9.637 5.874 1.00 0.00 O ATOM 946 OD2 ASP A 65 -11.814 10.036 8.030 1.00 0.00 O ATOM 0 H ASP A 65 -11.299 6.590 5.959 1.00 0.00 H new ATOM 0 HA ASP A 65 -9.483 8.730 5.282 1.00 0.00 H new ATOM 0 HB2 ASP A 65 -10.654 7.540 7.799 1.00 0.00 H new ATOM 0 HB3 ASP A 65 -9.476 8.836 7.846 1.00 0.00 H new ATOM 951 N ASP A 66 -8.155 5.913 6.306 1.00 0.00 N ATOM 952 CA ASP A 66 -6.920 5.144 6.091 1.00 0.00 C ATOM 953 C ASP A 66 -6.468 5.158 4.630 1.00 0.00 C ATOM 954 O ASP A 66 -5.292 5.431 4.395 1.00 0.00 O ATOM 955 CB ASP A 66 -7.010 3.754 6.707 1.00 0.00 C ATOM 956 CG ASP A 66 -7.229 3.852 8.223 1.00 0.00 C ATOM 957 OD1 ASP A 66 -6.287 4.258 8.946 1.00 0.00 O ATOM 958 OD2 ASP A 66 -8.344 3.534 8.693 1.00 0.00 O ATOM 0 H ASP A 66 -8.940 5.341 6.618 1.00 0.00 H new ATOM 0 HA ASP A 66 -6.118 5.650 6.629 1.00 0.00 H new ATOM 0 HB2 ASP A 66 -7.830 3.200 6.250 1.00 0.00 H new ATOM 0 HB3 ASP A 66 -6.095 3.198 6.501 1.00 0.00 H new ATOM 963 N VAL A 67 -7.350 4.989 3.633 1.00 0.00 N ATOM 964 CA VAL A 67 -6.935 5.124 2.230 1.00 0.00 C ATOM 965 C VAL A 67 -6.255 6.459 1.964 1.00 0.00 C ATOM 966 O VAL A 67 -5.130 6.495 1.487 1.00 0.00 O ATOM 967 CB VAL A 67 -8.045 4.839 1.209 1.00 0.00 C ATOM 968 CG1 VAL A 67 -8.775 3.537 1.484 1.00 0.00 C ATOM 969 CG2 VAL A 67 -8.739 5.970 0.437 1.00 0.00 C ATOM 0 H VAL A 67 -8.335 4.763 3.768 1.00 0.00 H new ATOM 0 HA VAL A 67 -6.199 4.334 2.079 1.00 0.00 H new ATOM 0 HB VAL A 67 -7.484 4.666 0.291 1.00 0.00 H new ATOM 0 HG11 VAL A 67 -9.549 3.387 0.731 1.00 0.00 H new ATOM 0 HG12 VAL A 67 -8.068 2.708 1.447 1.00 0.00 H new ATOM 0 HG13 VAL A 67 -9.234 3.579 2.472 1.00 0.00 H new ATOM 0 HG21 VAL A 67 -9.490 5.547 -0.230 1.00 0.00 H new ATOM 0 HG22 VAL A 67 -9.220 6.649 1.141 1.00 0.00 H new ATOM 0 HG23 VAL A 67 -8.000 6.518 -0.148 1.00 0.00 H new ATOM 979 N LYS A 68 -6.907 7.545 2.369 1.00 0.00 N ATOM 980 CA LYS A 68 -6.440 8.935 2.373 1.00 0.00 C ATOM 981 C LYS A 68 -5.114 9.144 3.128 1.00 0.00 C ATOM 982 O LYS A 68 -4.220 9.807 2.601 1.00 0.00 O ATOM 983 CB LYS A 68 -7.593 9.752 2.974 1.00 0.00 C ATOM 984 CG LYS A 68 -8.793 9.899 2.018 1.00 0.00 C ATOM 985 CD LYS A 68 -10.011 10.490 2.750 1.00 0.00 C ATOM 986 CE LYS A 68 -11.323 9.875 2.248 1.00 0.00 C ATOM 987 NZ LYS A 68 -12.457 10.256 3.125 1.00 0.00 N ATOM 0 H LYS A 68 -7.857 7.473 2.734 1.00 0.00 H new ATOM 0 HA LYS A 68 -6.200 9.258 1.360 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -7.927 9.275 3.895 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -7.227 10.743 3.243 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -8.520 10.542 1.181 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -9.052 8.926 1.601 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -9.913 10.315 3.821 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -10.035 11.570 2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -11.519 10.208 1.229 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -11.232 8.789 2.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -13.309 9.735 2.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -12.226 10.023 4.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -12.632 11.278 3.043 1.00 0.00 H new ATOM 1001 N MET A 69 -4.927 8.527 4.302 1.00 0.00 N ATOM 1002 CA MET A 69 -3.637 8.484 5.022 1.00 0.00 C ATOM 1003 C MET A 69 -2.527 7.788 4.228 1.00 0.00 C ATOM 1004 O MET A 69 -1.349 8.083 4.431 1.00 0.00 O ATOM 1005 CB MET A 69 -3.773 7.718 6.338 1.00 0.00 C ATOM 1006 CG MET A 69 -4.666 8.409 7.350 1.00 0.00 C ATOM 1007 SD MET A 69 -3.819 9.209 8.727 1.00 0.00 S ATOM 1008 CE MET A 69 -5.294 9.254 9.768 1.00 0.00 C ATOM 0 H MET A 69 -5.676 8.035 4.790 1.00 0.00 H new ATOM 0 HA MET A 69 -3.370 9.528 5.185 1.00 0.00 H new ATOM 0 HB2 MET A 69 -4.172 6.725 6.132 1.00 0.00 H new ATOM 0 HB3 MET A 69 -2.783 7.580 6.773 1.00 0.00 H new ATOM 0 HG2 MET A 69 -5.261 9.159 6.829 1.00 0.00 H new ATOM 0 HG3 MET A 69 -5.362 7.674 7.754 1.00 0.00 H new ATOM 0 HE1 MET A 69 -5.060 9.750 10.710 1.00 0.00 H new ATOM 0 HE2 MET A 69 -6.084 9.803 9.256 1.00 0.00 H new ATOM 0 HE3 MET A 69 -5.630 8.236 9.968 1.00 0.00 H new ATOM 1018 N ALA A 70 -2.895 6.866 3.342 1.00 0.00 N ATOM 1019 CA ALA A 70 -1.978 6.204 2.421 1.00 0.00 C ATOM 1020 C ALA A 70 -1.774 7.000 1.107 1.00 0.00 C ATOM 1021 O ALA A 70 -0.654 7.061 0.603 1.00 0.00 O ATOM 1022 CB ALA A 70 -2.461 4.759 2.237 1.00 0.00 C ATOM 0 H ALA A 70 -3.860 6.552 3.243 1.00 0.00 H new ATOM 0 HA ALA A 70 -0.971 6.172 2.838 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -1.794 4.237 1.552 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -2.462 4.250 3.201 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -3.471 4.762 1.828 1.00 0.00 H new ATOM 1028 N LEU A 71 -2.793 7.713 0.603 1.00 0.00 N ATOM 1029 CA LEU A 71 -2.689 8.618 -0.553 1.00 0.00 C ATOM 1030 C LEU A 71 -1.769 9.823 -0.301 1.00 0.00 C ATOM 1031 O LEU A 71 -1.133 10.314 -1.232 1.00 0.00 O ATOM 1032 CB LEU A 71 -4.065 9.163 -0.984 1.00 0.00 C ATOM 1033 CG LEU A 71 -5.166 8.158 -1.358 1.00 0.00 C ATOM 1034 CD1 LEU A 71 -6.288 8.892 -2.085 1.00 0.00 C ATOM 1035 CD2 LEU A 71 -4.704 6.984 -2.217 1.00 0.00 C ATOM 0 H LEU A 71 -3.733 7.676 0.996 1.00 0.00 H new ATOM 0 HA LEU A 71 -2.259 8.002 -1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -4.445 9.784 -0.173 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.909 9.818 -1.841 1.00 0.00 H new ATOM 0 HG LEU A 71 -5.501 7.725 -0.416 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -7.072 8.184 -2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -6.701 9.662 -1.433 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -5.893 9.356 -2.989 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -5.551 6.332 -2.428 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -4.293 7.359 -3.154 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -3.937 6.422 -1.683 1.00 0.00 H new ATOM 1047 N LYS A 72 -1.642 10.300 0.946 1.00 0.00 N ATOM 1048 CA LYS A 72 -0.671 11.359 1.289 1.00 0.00 C ATOM 1049 C LYS A 72 0.801 10.954 1.070 1.00 0.00 C ATOM 1050 O LYS A 72 1.680 11.814 0.999 1.00 0.00 O ATOM 1051 CB LYS A 72 -0.997 11.975 2.651 1.00 0.00 C ATOM 1052 CG LYS A 72 -0.303 11.208 3.755 1.00 0.00 C ATOM 1053 CD LYS A 72 -0.735 11.654 5.161 1.00 0.00 C ATOM 1054 CE LYS A 72 0.135 11.024 6.258 1.00 0.00 C ATOM 1055 NZ LYS A 72 -0.230 9.615 6.551 1.00 0.00 N ATOM 0 H LYS A 72 -2.198 9.972 1.736 1.00 0.00 H new ATOM 0 HA LYS A 72 -0.789 12.167 0.567 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -0.682 13.018 2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -2.075 11.964 2.814 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -0.512 10.145 3.637 1.00 0.00 H new ATOM 0 HG3 LYS A 72 0.775 11.334 3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -0.676 12.740 5.231 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -1.778 11.380 5.324 1.00 0.00 H new ATOM 0 HE2 LYS A 72 1.181 11.067 5.954 1.00 0.00 H new ATOM 0 HE3 LYS A 72 0.044 11.614 7.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 0.611 9.101 6.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -0.964 9.592 7.288 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -0.593 9.164 5.687 1.00 0.00 H new ATOM 1069 N LYS A 73 1.048 9.646 0.915 1.00 0.00 N ATOM 1070 CA LYS A 73 2.331 9.017 0.565 1.00 0.00 C ATOM 1071 C LYS A 73 2.380 8.526 -0.887 1.00 0.00 C ATOM 1072 O LYS A 73 3.270 7.744 -1.205 1.00 0.00 O ATOM 1073 CB LYS A 73 2.600 7.815 1.493 1.00 0.00 C ATOM 1074 CG LYS A 73 2.567 8.051 3.008 1.00 0.00 C ATOM 1075 CD LYS A 73 3.956 8.246 3.632 1.00 0.00 C ATOM 1076 CE LYS A 73 3.907 8.202 5.164 1.00 0.00 C ATOM 1077 NZ LYS A 73 3.537 6.851 5.655 1.00 0.00 N ATOM 0 H LYS A 73 0.310 8.953 1.039 1.00 0.00 H new ATOM 0 HA LYS A 73 3.093 9.786 0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 73 1.867 7.043 1.260 1.00 0.00 H new ATOM 0 HB3 LYS A 73 3.580 7.411 1.240 1.00 0.00 H new ATOM 0 HG2 LYS A 73 1.958 8.930 3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 73 2.078 7.203 3.488 1.00 0.00 H new ATOM 0 HD2 LYS A 73 4.629 7.470 3.268 1.00 0.00 H new ATOM 0 HD3 LYS A 73 4.368 9.202 3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 73 4.879 8.485 5.569 1.00 0.00 H new ATOM 0 HE3 LYS A 73 3.185 8.933 5.528 1.00 0.00 H new ATOM 0 HZ1 LYS A 73 3.529 6.850 6.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 73 2.592 6.600 5.301 1.00 0.00 H new ATOM 0 HZ3 LYS A 73 4.231 6.155 5.313 1.00 0.00 H new ATOM 1091 N ASP A 74 1.452 8.918 -1.771 1.00 0.00 N ATOM 1092 CA ASP A 74 1.270 8.250 -3.074 1.00 0.00 C ATOM 1093 C ASP A 74 2.436 8.259 -4.087 1.00 0.00 C ATOM 1094 O ASP A 74 2.222 7.835 -5.222 1.00 0.00 O ATOM 1095 CB ASP A 74 -0.033 8.654 -3.791 1.00 0.00 C ATOM 1096 CG ASP A 74 0.082 9.929 -4.650 1.00 0.00 C ATOM 1097 OD1 ASP A 74 0.593 10.962 -4.160 1.00 0.00 O ATOM 1098 OD2 ASP A 74 -0.310 9.895 -5.845 1.00 0.00 O ATOM 0 H ASP A 74 0.813 9.696 -1.610 1.00 0.00 H new ATOM 0 HA ASP A 74 1.223 7.216 -2.733 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -0.354 7.829 -4.428 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -0.813 8.803 -3.044 1.00 0.00 H new ATOM 1103 N ARG A 75 3.647 8.702 -3.721 1.00 0.00 N ATOM 1104 CA ARG A 75 4.879 8.537 -4.498 1.00 0.00 C ATOM 1105 C ARG A 75 6.158 8.544 -3.645 1.00 0.00 C ATOM 1106 O ARG A 75 7.214 9.001 -4.084 1.00 0.00 O ATOM 1107 CB ARG A 75 4.860 9.631 -5.580 1.00 0.00 C ATOM 1108 CG ARG A 75 5.498 9.188 -6.895 1.00 0.00 C ATOM 1109 CD ARG A 75 4.767 9.760 -8.125 1.00 0.00 C ATOM 1110 NE ARG A 75 3.474 9.084 -8.379 1.00 0.00 N ATOM 1111 CZ ARG A 75 2.262 9.410 -7.970 1.00 0.00 C ATOM 1112 NH1 ARG A 75 1.957 10.537 -7.394 1.00 0.00 N ATOM 1113 NH2 ARG A 75 1.294 8.563 -8.130 1.00 0.00 N ATOM 0 H ARG A 75 3.799 9.202 -2.845 1.00 0.00 H new ATOM 0 HA ARG A 75 4.904 7.547 -4.954 1.00 0.00 H new ATOM 0 HB2 ARG A 75 3.829 9.930 -5.767 1.00 0.00 H new ATOM 0 HB3 ARG A 75 5.385 10.511 -5.207 1.00 0.00 H new ATOM 0 HG2 ARG A 75 6.540 9.506 -6.915 1.00 0.00 H new ATOM 0 HG3 ARG A 75 5.496 8.099 -6.948 1.00 0.00 H new ATOM 0 HD2 ARG A 75 4.594 10.826 -7.978 1.00 0.00 H new ATOM 0 HD3 ARG A 75 5.405 9.659 -9.003 1.00 0.00 H new ATOM 0 HE ARG A 75 3.528 8.243 -8.954 1.00 0.00 H new ATOM 0 HH11 ARG A 75 2.679 11.239 -7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 75 0.996 10.718 -7.105 1.00 0.00 H new ATOM 0 HH21 ARG A 75 1.474 7.659 -8.567 1.00 0.00 H new ATOM 0 HH22 ARG A 75 0.352 8.800 -7.819 1.00 0.00 H new ATOM 1127 N GLU A 76 6.047 8.073 -2.405 1.00 0.00 N ATOM 1128 CA GLU A 76 7.148 7.861 -1.466 1.00 0.00 C ATOM 1129 C GLU A 76 8.174 6.799 -1.933 1.00 0.00 C ATOM 1130 O GLU A 76 8.102 6.254 -3.035 1.00 0.00 O ATOM 1131 CB GLU A 76 6.532 7.435 -0.119 1.00 0.00 C ATOM 1132 CG GLU A 76 6.453 8.509 0.969 1.00 0.00 C ATOM 1133 CD GLU A 76 7.802 9.190 1.290 1.00 0.00 C ATOM 1134 OE1 GLU A 76 8.877 8.620 0.983 1.00 0.00 O ATOM 1135 OE2 GLU A 76 7.791 10.299 1.877 1.00 0.00 O ATOM 0 H GLU A 76 5.143 7.816 -2.008 1.00 0.00 H new ATOM 0 HA GLU A 76 7.707 8.793 -1.387 1.00 0.00 H new ATOM 0 HB2 GLU A 76 5.524 7.066 -0.307 1.00 0.00 H new ATOM 0 HB3 GLU A 76 7.111 6.597 0.271 1.00 0.00 H new ATOM 0 HG2 GLU A 76 5.739 9.272 0.659 1.00 0.00 H new ATOM 0 HG3 GLU A 76 6.061 8.058 1.881 1.00 0.00 H new ATOM 1142 N SER A 77 9.095 6.451 -1.033 1.00 0.00 N ATOM 1143 CA SER A 77 9.951 5.259 -1.086 1.00 0.00 C ATOM 1144 C SER A 77 9.904 4.437 0.220 1.00 0.00 C ATOM 1145 O SER A 77 9.650 4.967 1.305 1.00 0.00 O ATOM 1146 CB SER A 77 11.393 5.661 -1.431 1.00 0.00 C ATOM 1147 OG SER A 77 11.973 6.489 -0.432 1.00 0.00 O ATOM 0 H SER A 77 9.275 7.019 -0.205 1.00 0.00 H new ATOM 0 HA SER A 77 9.562 4.612 -1.872 1.00 0.00 H new ATOM 0 HB2 SER A 77 11.999 4.763 -1.554 1.00 0.00 H new ATOM 0 HB3 SER A 77 11.403 6.186 -2.386 1.00 0.00 H new ATOM 0 HG SER A 77 12.890 6.720 -0.690 1.00 0.00 H new ATOM 1194 N ARG A 81 13.520 1.781 -3.437 1.00 0.00 N ATOM 1195 CA ARG A 81 12.355 1.421 -4.251 1.00 0.00 C ATOM 1196 C ARG A 81 11.171 2.326 -3.929 1.00 0.00 C ATOM 1197 O ARG A 81 11.001 2.766 -2.790 1.00 0.00 O ATOM 1198 CB ARG A 81 12.002 -0.037 -3.916 1.00 0.00 C ATOM 1199 CG ARG A 81 12.983 -1.083 -4.476 1.00 0.00 C ATOM 1200 CD ARG A 81 12.881 -1.259 -5.997 1.00 0.00 C ATOM 1201 NE ARG A 81 13.647 -0.223 -6.713 1.00 0.00 N ATOM 1202 CZ ARG A 81 13.424 0.270 -7.916 1.00 0.00 C ATOM 1203 NH1 ARG A 81 12.447 -0.143 -8.673 1.00 0.00 N ATOM 1204 NH2 ARG A 81 14.190 1.216 -8.372 1.00 0.00 N ATOM 0 HA ARG A 81 12.583 1.539 -5.310 1.00 0.00 H new ATOM 0 HB2 ARG A 81 11.957 -0.145 -2.832 1.00 0.00 H new ATOM 0 HB3 ARG A 81 11.005 -0.252 -4.300 1.00 0.00 H new ATOM 0 HG2 ARG A 81 14.001 -0.790 -4.219 1.00 0.00 H new ATOM 0 HG3 ARG A 81 12.795 -2.042 -3.993 1.00 0.00 H new ATOM 0 HD2 ARG A 81 13.252 -2.245 -6.276 1.00 0.00 H new ATOM 0 HD3 ARG A 81 11.835 -1.214 -6.300 1.00 0.00 H new ATOM 0 HE ARG A 81 14.451 0.161 -6.216 1.00 0.00 H new ATOM 0 HH11 ARG A 81 11.819 -0.875 -8.341 1.00 0.00 H new ATOM 0 HH12 ARG A 81 12.310 0.266 -9.597 1.00 0.00 H new ATOM 0 HH21 ARG A 81 14.957 1.571 -7.801 1.00 0.00 H new ATOM 0 HH22 ARG A 81 14.025 1.603 -9.301 1.00 0.00 H new ATOM 1218 N TYR A 82 10.357 2.591 -4.942 1.00 0.00 N ATOM 1219 CA TYR A 82 9.261 3.563 -4.871 1.00 0.00 C ATOM 1220 C TYR A 82 7.952 2.921 -4.417 1.00 0.00 C ATOM 1221 O TYR A 82 7.666 1.754 -4.683 1.00 0.00 O ATOM 1222 CB TYR A 82 9.070 4.276 -6.217 1.00 0.00 C ATOM 1223 CG TYR A 82 10.199 5.233 -6.554 1.00 0.00 C ATOM 1224 CD1 TYR A 82 10.248 6.497 -5.934 1.00 0.00 C ATOM 1225 CD2 TYR A 82 11.203 4.861 -7.471 1.00 0.00 C ATOM 1226 CE1 TYR A 82 11.294 7.393 -6.228 1.00 0.00 C ATOM 1227 CE2 TYR A 82 12.251 5.755 -7.769 1.00 0.00 C ATOM 1228 CZ TYR A 82 12.299 7.023 -7.150 1.00 0.00 C ATOM 1229 OH TYR A 82 13.312 7.884 -7.447 1.00 0.00 O ATOM 0 H TYR A 82 10.436 2.134 -5.850 1.00 0.00 H new ATOM 0 HA TYR A 82 9.541 4.302 -4.121 1.00 0.00 H new ATOM 0 HB2 TYR A 82 8.987 3.530 -7.007 1.00 0.00 H new ATOM 0 HB3 TYR A 82 8.129 4.826 -6.199 1.00 0.00 H new ATOM 0 HD1 TYR A 82 9.480 6.780 -5.230 1.00 0.00 H new ATOM 0 HD2 TYR A 82 11.169 3.891 -7.945 1.00 0.00 H new ATOM 0 HE1 TYR A 82 11.328 8.361 -5.750 1.00 0.00 H new ATOM 0 HE2 TYR A 82 13.019 5.469 -8.472 1.00 0.00 H new ATOM 0 HH TYR A 82 13.915 7.468 -8.098 1.00 0.00 H new ATOM 1239 N ILE A 83 7.124 3.712 -3.750 1.00 0.00 N ATOM 1240 CA ILE A 83 5.846 3.275 -3.208 1.00 0.00 C ATOM 1241 C ILE A 83 4.790 4.289 -3.619 1.00 0.00 C ATOM 1242 O ILE A 83 4.371 5.154 -2.848 1.00 0.00 O ATOM 1243 CB ILE A 83 5.904 3.035 -1.685 1.00 0.00 C ATOM 1244 CG1 ILE A 83 7.182 2.344 -1.169 1.00 0.00 C ATOM 1245 CG2 ILE A 83 4.656 2.235 -1.296 1.00 0.00 C ATOM 1246 CD1 ILE A 83 7.395 0.879 -1.563 1.00 0.00 C ATOM 0 H ILE A 83 7.326 4.695 -3.567 1.00 0.00 H new ATOM 0 HA ILE A 83 5.581 2.302 -3.621 1.00 0.00 H new ATOM 0 HB ILE A 83 5.932 4.014 -1.206 1.00 0.00 H new ATOM 0 HG12 ILE A 83 8.041 2.916 -1.520 1.00 0.00 H new ATOM 0 HG13 ILE A 83 7.182 2.404 -0.081 1.00 0.00 H new ATOM 0 HG21 ILE A 83 4.664 2.047 -0.222 1.00 0.00 H new ATOM 0 HG22 ILE A 83 3.763 2.803 -1.558 1.00 0.00 H new ATOM 0 HG23 ILE A 83 4.651 1.285 -1.831 1.00 0.00 H new ATOM 0 HD11 ILE A 83 8.330 0.519 -1.134 1.00 0.00 H new ATOM 0 HD12 ILE A 83 6.568 0.277 -1.187 1.00 0.00 H new ATOM 0 HD13 ILE A 83 7.439 0.797 -2.649 1.00 0.00 H new ATOM 1258 N GLU A 84 4.384 4.210 -4.885 1.00 0.00 N ATOM 1259 CA GLU A 84 3.116 4.812 -5.271 1.00 0.00 C ATOM 1260 C GLU A 84 1.975 4.124 -4.515 1.00 0.00 C ATOM 1261 O GLU A 84 1.980 2.901 -4.358 1.00 0.00 O ATOM 1262 CB GLU A 84 2.853 4.761 -6.780 1.00 0.00 C ATOM 1263 CG GLU A 84 3.986 5.394 -7.594 1.00 0.00 C ATOM 1264 CD GLU A 84 3.638 5.606 -9.075 1.00 0.00 C ATOM 1265 OE1 GLU A 84 2.820 6.511 -9.364 1.00 0.00 O ATOM 1266 OE2 GLU A 84 4.219 4.917 -9.949 1.00 0.00 O ATOM 0 H GLU A 84 4.897 3.750 -5.637 1.00 0.00 H new ATOM 0 HA GLU A 84 3.169 5.868 -5.005 1.00 0.00 H new ATOM 0 HB2 GLU A 84 2.724 3.724 -7.088 1.00 0.00 H new ATOM 0 HB3 GLU A 84 1.919 5.278 -7.001 1.00 0.00 H new ATOM 0 HG2 GLU A 84 4.248 6.355 -7.150 1.00 0.00 H new ATOM 0 HG3 GLU A 84 4.870 4.760 -7.525 1.00 0.00 H new ATOM 1273 N VAL A 85 0.986 4.908 -4.088 1.00 0.00 N ATOM 1274 CA VAL A 85 -0.212 4.410 -3.389 1.00 0.00 C ATOM 1275 C VAL A 85 -1.457 4.930 -4.077 1.00 0.00 C ATOM 1276 O VAL A 85 -1.932 6.035 -3.815 1.00 0.00 O ATOM 1277 CB VAL A 85 -0.277 4.705 -1.880 1.00 0.00 C ATOM 1278 CG1 VAL A 85 -1.363 3.793 -1.284 1.00 0.00 C ATOM 1279 CG2 VAL A 85 1.048 4.458 -1.163 1.00 0.00 C ATOM 0 H VAL A 85 0.988 5.920 -4.216 1.00 0.00 H new ATOM 0 HA VAL A 85 -0.148 3.324 -3.454 1.00 0.00 H new ATOM 0 HB VAL A 85 -0.505 5.762 -1.742 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -1.440 3.972 -0.212 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -2.320 4.009 -1.758 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -1.099 2.750 -1.459 1.00 0.00 H new ATOM 0 HG21 VAL A 85 0.936 4.684 -0.103 1.00 0.00 H new ATOM 0 HG22 VAL A 85 1.337 3.414 -1.283 1.00 0.00 H new ATOM 0 HG23 VAL A 85 1.818 5.099 -1.591 1.00 0.00 H new ATOM 1289 N PHE A 86 -1.963 4.137 -5.009 1.00 0.00 N ATOM 1290 CA PHE A 86 -3.157 4.487 -5.760 1.00 0.00 C ATOM 1291 C PHE A 86 -4.375 4.068 -4.964 1.00 0.00 C ATOM 1292 O PHE A 86 -4.388 3.024 -4.326 1.00 0.00 O ATOM 1293 CB PHE A 86 -3.095 3.737 -7.084 1.00 0.00 C ATOM 1294 CG PHE A 86 -2.137 4.320 -8.105 1.00 0.00 C ATOM 1295 CD1 PHE A 86 -0.786 3.919 -8.100 1.00 0.00 C ATOM 1296 CD2 PHE A 86 -2.582 5.278 -9.033 1.00 0.00 C ATOM 1297 CE1 PHE A 86 0.121 4.492 -9.011 1.00 0.00 C ATOM 1298 CE2 PHE A 86 -1.676 5.839 -9.953 1.00 0.00 C ATOM 1299 CZ PHE A 86 -0.326 5.448 -9.939 1.00 0.00 C ATOM 0 H PHE A 86 -1.559 3.236 -5.265 1.00 0.00 H new ATOM 0 HA PHE A 86 -3.218 5.560 -5.944 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -2.808 2.704 -6.887 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -4.095 3.713 -7.518 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -0.447 3.172 -7.397 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -3.618 5.583 -9.040 1.00 0.00 H new ATOM 0 HE1 PHE A 86 1.160 4.197 -8.997 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -2.019 6.570 -10.670 1.00 0.00 H new ATOM 0 HZ PHE A 86 0.369 5.883 -10.642 1.00 0.00 H new ATOM 1309 N LYS A 87 -5.433 4.854 -5.068 1.00 0.00 N ATOM 1310 CA LYS A 87 -6.775 4.458 -4.670 1.00 0.00 C ATOM 1311 C LYS A 87 -7.250 3.373 -5.631 1.00 0.00 C ATOM 1312 O LYS A 87 -6.922 3.401 -6.820 1.00 0.00 O ATOM 1313 CB LYS A 87 -7.669 5.695 -4.712 1.00 0.00 C ATOM 1314 CG LYS A 87 -9.056 5.329 -4.185 1.00 0.00 C ATOM 1315 CD LYS A 87 -10.035 6.491 -4.239 1.00 0.00 C ATOM 1316 CE LYS A 87 -9.616 7.666 -3.351 1.00 0.00 C ATOM 1317 NZ LYS A 87 -10.800 8.431 -2.900 1.00 0.00 N ATOM 0 H LYS A 87 -5.383 5.803 -5.438 1.00 0.00 H new ATOM 0 HA LYS A 87 -6.803 4.055 -3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -7.236 6.492 -4.108 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -7.742 6.072 -5.732 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -9.453 4.498 -4.768 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -8.968 4.982 -3.155 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -10.126 6.835 -5.269 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -11.021 6.143 -3.931 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -9.065 7.296 -2.486 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -8.942 8.322 -3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -10.490 9.297 -2.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -11.383 8.685 -3.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -11.361 7.849 -2.245 1.00 0.00 H new ATOM 1331 N SER A 88 -7.987 2.398 -5.120 1.00 0.00 N ATOM 1332 CA SER A 88 -8.327 1.192 -5.850 1.00 0.00 C ATOM 1333 C SER A 88 -9.648 0.625 -5.338 1.00 0.00 C ATOM 1334 O SER A 88 -10.141 1.012 -4.276 1.00 0.00 O ATOM 1335 CB SER A 88 -7.146 0.225 -5.706 1.00 0.00 C ATOM 1336 OG SER A 88 -6.269 0.416 -6.795 1.00 0.00 O ATOM 0 H SER A 88 -8.369 2.425 -4.175 1.00 0.00 H new ATOM 0 HA SER A 88 -8.485 1.386 -6.911 1.00 0.00 H new ATOM 0 HB2 SER A 88 -6.625 0.403 -4.765 1.00 0.00 H new ATOM 0 HB3 SER A 88 -7.502 -0.805 -5.684 1.00 0.00 H new ATOM 0 HG SER A 88 -6.304 1.352 -7.083 1.00 0.00 H new ATOM 1342 N HIS A 89 -10.226 -0.296 -6.104 1.00 0.00 N ATOM 1343 CA HIS A 89 -11.503 -0.935 -5.793 1.00 0.00 C ATOM 1344 C HIS A 89 -11.374 -2.443 -6.034 1.00 0.00 C ATOM 1345 O HIS A 89 -10.604 -2.856 -6.913 1.00 0.00 O ATOM 1346 CB HIS A 89 -12.609 -0.315 -6.665 1.00 0.00 C ATOM 1347 CG HIS A 89 -12.786 1.173 -6.450 1.00 0.00 C ATOM 1348 ND1 HIS A 89 -13.341 1.774 -5.343 1.00 0.00 N ATOM 1349 CD2 HIS A 89 -12.391 2.180 -7.292 1.00 0.00 C ATOM 1350 CE1 HIS A 89 -13.290 3.105 -5.510 1.00 0.00 C ATOM 1351 NE2 HIS A 89 -12.715 3.405 -6.689 1.00 0.00 N ATOM 0 H HIS A 89 -9.812 -0.626 -6.976 1.00 0.00 H new ATOM 0 HA HIS A 89 -11.770 -0.775 -4.748 1.00 0.00 H new ATOM 0 HB2 HIS A 89 -12.378 -0.497 -7.715 1.00 0.00 H new ATOM 0 HB3 HIS A 89 -13.552 -0.819 -6.454 1.00 0.00 H new ATOM 0 HD2 HIS A 89 -11.914 2.053 -8.252 1.00 0.00 H new ATOM 0 HE1 HIS A 89 -13.658 3.831 -4.800 1.00 0.00 H new ATOM 0 HE2 HIS A 89 -12.548 4.337 -7.069 1.00 0.00 H new ATOM 1359 N ARG A 90 -12.076 -3.286 -5.258 1.00 0.00 N ATOM 1360 CA ARG A 90 -11.834 -4.741 -5.310 1.00 0.00 C ATOM 1361 C ARG A 90 -12.059 -5.338 -6.702 1.00 0.00 C ATOM 1362 O ARG A 90 -11.300 -6.217 -7.077 1.00 0.00 O ATOM 1363 CB ARG A 90 -12.560 -5.524 -4.196 1.00 0.00 C ATOM 1364 CG ARG A 90 -12.287 -7.041 -4.324 1.00 0.00 C ATOM 1365 CD ARG A 90 -12.584 -7.860 -3.064 1.00 0.00 C ATOM 1366 NE ARG A 90 -11.427 -7.900 -2.153 1.00 0.00 N ATOM 1367 CZ ARG A 90 -10.519 -8.851 -2.047 1.00 0.00 C ATOM 1368 NH1 ARG A 90 -10.426 -9.868 -2.855 1.00 0.00 N ATOM 1369 NH2 ARG A 90 -9.650 -8.783 -1.091 1.00 0.00 N ATOM 0 H ARG A 90 -12.800 -2.996 -4.601 1.00 0.00 H new ATOM 0 HA ARG A 90 -10.771 -4.861 -5.103 1.00 0.00 H new ATOM 0 HB2 ARG A 90 -12.226 -5.171 -3.220 1.00 0.00 H new ATOM 0 HB3 ARG A 90 -13.632 -5.337 -4.253 1.00 0.00 H new ATOM 0 HG2 ARG A 90 -12.886 -7.435 -5.145 1.00 0.00 H new ATOM 0 HG3 ARG A 90 -11.241 -7.185 -4.595 1.00 0.00 H new ATOM 0 HD2 ARG A 90 -13.441 -7.431 -2.545 1.00 0.00 H new ATOM 0 HD3 ARG A 90 -12.859 -8.876 -3.347 1.00 0.00 H new ATOM 0 HE ARG A 90 -11.315 -7.099 -1.532 1.00 0.00 H new ATOM 0 HH11 ARG A 90 -11.082 -9.965 -3.630 1.00 0.00 H new ATOM 0 HH12 ARG A 90 -9.697 -10.567 -2.713 1.00 0.00 H new ATOM 0 HH21 ARG A 90 -9.674 -8.003 -0.434 1.00 0.00 H new ATOM 0 HH22 ARG A 90 -8.941 -9.510 -0.994 1.00 0.00 H new ATOM 1383 N THR A 91 -13.003 -4.845 -7.502 1.00 0.00 N ATOM 1384 CA THR A 91 -13.274 -5.358 -8.863 1.00 0.00 C ATOM 1385 C THR A 91 -12.039 -5.538 -9.734 1.00 0.00 C ATOM 1386 O THR A 91 -11.785 -6.637 -10.230 1.00 0.00 O ATOM 1387 CB THR A 91 -14.232 -4.435 -9.644 1.00 0.00 C ATOM 1388 OG1 THR A 91 -14.214 -3.098 -9.178 1.00 0.00 O ATOM 1389 CG2 THR A 91 -15.647 -4.959 -9.535 1.00 0.00 C ATOM 0 H THR A 91 -13.611 -4.072 -7.231 1.00 0.00 H new ATOM 0 HA THR A 91 -13.716 -6.336 -8.675 1.00 0.00 H new ATOM 0 HB THR A 91 -13.888 -4.434 -10.678 1.00 0.00 H new ATOM 0 HG1 THR A 91 -13.556 -2.582 -9.689 1.00 0.00 H new ATOM 0 HG21 THR A 91 -16.321 -4.305 -10.088 1.00 0.00 H new ATOM 0 HG22 THR A 91 -15.695 -5.965 -9.951 1.00 0.00 H new ATOM 0 HG23 THR A 91 -15.946 -4.985 -8.487 1.00 0.00 H new ATOM 1397 N GLU A 92 -11.259 -4.476 -9.918 1.00 0.00 N ATOM 1398 CA GLU A 92 -10.057 -4.535 -10.746 1.00 0.00 C ATOM 1399 C GLU A 92 -8.894 -5.186 -9.987 1.00 0.00 C ATOM 1400 O GLU A 92 -8.022 -5.806 -10.590 1.00 0.00 O ATOM 1401 CB GLU A 92 -9.633 -3.122 -11.182 1.00 0.00 C ATOM 1402 CG GLU A 92 -10.496 -2.516 -12.298 1.00 0.00 C ATOM 1403 CD GLU A 92 -11.975 -2.293 -11.914 1.00 0.00 C ATOM 1404 OE1 GLU A 92 -12.263 -1.818 -10.789 1.00 0.00 O ATOM 1405 OE2 GLU A 92 -12.864 -2.588 -12.751 1.00 0.00 O ATOM 0 H GLU A 92 -11.438 -3.561 -9.504 1.00 0.00 H new ATOM 0 HA GLU A 92 -10.295 -5.137 -11.623 1.00 0.00 H new ATOM 0 HB2 GLU A 92 -9.666 -2.462 -10.315 1.00 0.00 H new ATOM 0 HB3 GLU A 92 -8.597 -3.154 -11.518 1.00 0.00 H new ATOM 0 HG2 GLU A 92 -10.063 -1.561 -12.597 1.00 0.00 H new ATOM 0 HG3 GLU A 92 -10.454 -3.171 -13.168 1.00 0.00 H new ATOM 1412 N MET A 93 -8.883 -5.081 -8.657 1.00 0.00 N ATOM 1413 CA MET A 93 -7.870 -5.705 -7.813 1.00 0.00 C ATOM 1414 C MET A 93 -7.916 -7.245 -7.853 1.00 0.00 C ATOM 1415 O MET A 93 -6.899 -7.924 -7.969 1.00 0.00 O ATOM 1416 CB MET A 93 -8.080 -5.215 -6.386 1.00 0.00 C ATOM 1417 CG MET A 93 -6.897 -5.629 -5.529 1.00 0.00 C ATOM 1418 SD MET A 93 -7.208 -7.012 -4.411 1.00 0.00 S ATOM 1419 CE MET A 93 -8.267 -6.151 -3.233 1.00 0.00 C ATOM 0 H MET A 93 -9.584 -4.556 -8.134 1.00 0.00 H new ATOM 0 HA MET A 93 -6.888 -5.421 -8.191 1.00 0.00 H new ATOM 0 HB2 MET A 93 -8.189 -4.130 -6.375 1.00 0.00 H new ATOM 0 HB3 MET A 93 -9.001 -5.632 -5.979 1.00 0.00 H new ATOM 0 HG2 MET A 93 -6.067 -5.892 -6.185 1.00 0.00 H new ATOM 0 HG3 MET A 93 -6.577 -4.770 -4.939 1.00 0.00 H new ATOM 0 HE1 MET A 93 -8.560 -6.837 -2.438 1.00 0.00 H new ATOM 0 HE2 MET A 93 -7.724 -5.309 -2.804 1.00 0.00 H new ATOM 0 HE3 MET A 93 -9.158 -5.786 -3.744 1.00 0.00 H new ATOM 1429 N ASP A 94 -9.118 -7.806 -7.794 1.00 0.00 N ATOM 1430 CA ASP A 94 -9.373 -9.246 -7.682 1.00 0.00 C ATOM 1431 C ASP A 94 -8.838 -10.007 -8.910 1.00 0.00 C ATOM 1432 O ASP A 94 -8.405 -11.153 -8.808 1.00 0.00 O ATOM 1433 CB ASP A 94 -10.886 -9.484 -7.492 1.00 0.00 C ATOM 1434 CG ASP A 94 -11.175 -10.673 -6.566 1.00 0.00 C ATOM 1435 OD1 ASP A 94 -11.111 -11.836 -7.027 1.00 0.00 O ATOM 1436 OD2 ASP A 94 -11.479 -10.436 -5.371 1.00 0.00 O ATOM 0 H ASP A 94 -9.976 -7.255 -7.824 1.00 0.00 H new ATOM 0 HA ASP A 94 -8.841 -9.633 -6.813 1.00 0.00 H new ATOM 0 HB2 ASP A 94 -11.344 -8.585 -7.080 1.00 0.00 H new ATOM 0 HB3 ASP A 94 -11.349 -9.661 -8.463 1.00 0.00 H new ATOM 1441 N TRP A 95 -8.812 -9.325 -10.060 1.00 0.00 N ATOM 1442 CA TRP A 95 -8.156 -9.706 -11.308 1.00 0.00 C ATOM 1443 C TRP A 95 -6.637 -9.716 -11.172 1.00 0.00 C ATOM 1444 O TRP A 95 -6.000 -10.755 -11.361 1.00 0.00 O ATOM 1445 CB TRP A 95 -8.596 -8.673 -12.362 1.00 0.00 C ATOM 1446 CG TRP A 95 -7.760 -8.375 -13.579 1.00 0.00 C ATOM 1447 CD1 TRP A 95 -7.637 -7.147 -14.136 1.00 0.00 C ATOM 1448 CD2 TRP A 95 -6.926 -9.249 -14.401 1.00 0.00 C ATOM 1449 NE1 TRP A 95 -6.788 -7.199 -15.224 1.00 0.00 N ATOM 1450 CE2 TRP A 95 -6.317 -8.475 -15.435 1.00 0.00 C ATOM 1451 CE3 TRP A 95 -6.613 -10.618 -14.367 1.00 0.00 C ATOM 1452 CZ2 TRP A 95 -5.446 -9.035 -16.383 1.00 0.00 C ATOM 1453 CZ3 TRP A 95 -5.760 -11.203 -15.325 1.00 0.00 C ATOM 1454 CH2 TRP A 95 -5.171 -10.413 -16.329 1.00 0.00 C ATOM 0 H TRP A 95 -9.285 -8.426 -10.145 1.00 0.00 H new ATOM 0 HA TRP A 95 -8.442 -10.719 -11.592 1.00 0.00 H new ATOM 0 HB2 TRP A 95 -9.576 -8.987 -12.722 1.00 0.00 H new ATOM 0 HB3 TRP A 95 -8.737 -7.728 -11.837 1.00 0.00 H new ATOM 0 HD1 TRP A 95 -8.132 -6.255 -13.781 1.00 0.00 H new ATOM 0 HE1 TRP A 95 -6.541 -6.393 -15.799 1.00 0.00 H new ATOM 0 HE3 TRP A 95 -7.036 -11.237 -13.589 1.00 0.00 H new ATOM 0 HZ2 TRP A 95 -4.993 -8.416 -17.143 1.00 0.00 H new ATOM 0 HZ3 TRP A 95 -5.558 -12.263 -15.288 1.00 0.00 H new ATOM 0 HH2 TRP A 95 -4.510 -10.863 -17.055 1.00 0.00 H new ATOM 1465 N VAL A 96 -6.044 -8.560 -10.866 1.00 0.00 N ATOM 1466 CA VAL A 96 -4.607 -8.350 -11.100 1.00 0.00 C ATOM 1467 C VAL A 96 -3.730 -9.249 -10.224 1.00 0.00 C ATOM 1468 O VAL A 96 -2.616 -9.606 -10.604 1.00 0.00 O ATOM 1469 CB VAL A 96 -4.224 -6.864 -10.939 1.00 0.00 C ATOM 1470 CG1 VAL A 96 -4.911 -6.024 -12.019 1.00 0.00 C ATOM 1471 CG2 VAL A 96 -4.584 -6.305 -9.575 1.00 0.00 C ATOM 0 H VAL A 96 -6.528 -7.760 -10.459 1.00 0.00 H new ATOM 0 HA VAL A 96 -4.414 -8.638 -12.133 1.00 0.00 H new ATOM 0 HB VAL A 96 -3.140 -6.811 -11.042 1.00 0.00 H new ATOM 0 HG11 VAL A 96 -4.634 -4.977 -11.896 1.00 0.00 H new ATOM 0 HG12 VAL A 96 -4.596 -6.370 -13.004 1.00 0.00 H new ATOM 0 HG13 VAL A 96 -5.992 -6.127 -11.927 1.00 0.00 H new ATOM 0 HG21 VAL A 96 -4.290 -5.257 -9.522 1.00 0.00 H new ATOM 0 HG22 VAL A 96 -5.660 -6.389 -9.420 1.00 0.00 H new ATOM 0 HG23 VAL A 96 -4.061 -6.868 -8.802 1.00 0.00 H new ATOM 1481 N LEU A 97 -4.278 -9.679 -9.084 1.00 0.00 N ATOM 1482 CA LEU A 97 -3.690 -10.622 -8.129 1.00 0.00 C ATOM 1483 C LEU A 97 -3.550 -12.066 -8.638 1.00 0.00 C ATOM 1484 O LEU A 97 -2.851 -12.873 -8.018 1.00 0.00 O ATOM 1485 CB LEU A 97 -4.628 -10.643 -6.911 1.00 0.00 C ATOM 1486 CG LEU A 97 -4.219 -9.693 -5.786 1.00 0.00 C ATOM 1487 CD1 LEU A 97 -4.120 -8.219 -6.137 1.00 0.00 C ATOM 1488 CD2 LEU A 97 -5.252 -9.869 -4.673 1.00 0.00 C ATOM 0 H LEU A 97 -5.199 -9.359 -8.785 1.00 0.00 H new ATOM 0 HA LEU A 97 -2.676 -10.281 -7.919 1.00 0.00 H new ATOM 0 HB2 LEU A 97 -5.636 -10.387 -7.239 1.00 0.00 H new ATOM 0 HB3 LEU A 97 -4.669 -11.658 -6.516 1.00 0.00 H new ATOM 0 HG LEU A 97 -3.200 -9.964 -5.509 1.00 0.00 H new ATOM 0 HD11 LEU A 97 -3.822 -7.654 -5.254 1.00 0.00 H new ATOM 0 HD12 LEU A 97 -3.378 -8.081 -6.923 1.00 0.00 H new ATOM 0 HD13 LEU A 97 -5.089 -7.862 -6.486 1.00 0.00 H new ATOM 0 HD21 LEU A 97 -5.006 -9.210 -3.841 1.00 0.00 H new ATOM 0 HD22 LEU A 97 -6.243 -9.619 -5.053 1.00 0.00 H new ATOM 0 HD23 LEU A 97 -5.245 -10.904 -4.331 1.00 0.00 H new