USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 297 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 Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 15 ASN : amide:sc= -15.6! C(o=-16!,f=-22!) USER MOD Single : A 19 SER OG : rot -79:sc= 0.245 USER MOD Single : A 20 GLN : amide:sc= -0.995! K(o=-1!,f=0) USER MOD Single : A 27 GLN : amide:sc= -3.15! C(o=-3.2!,f=-5.7!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc=-0.00818 K(o=-0.0082,f=-1.1) USER MOD Single : A 69 THR OG1 : rot -150:sc= 0.491 USER MOD Single : A 71 MET CE :methyl 154:sc= -0.725 (180deg=-2.56!) USER MOD Single : A 75 LYS NZ :NH3+ -158:sc= -0.0237 (180deg=-0.204) USER MOD Single : A 78 ASN : amide:sc= -5.96! C(o=-6!,f=-8.5!) USER MOD Single : A 79 HIS : no HD1:sc= -14.2! C(o=-14!,f=-15!) USER MOD Single : A 80 THR OG1 : rot 150:sc= -2.26! USER MOD Single : A 83 HIS : no HE2:sc= -7.18! C(o=-7.2!,f=-7.1!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 -8.984 3.041 1.748 1.00 0.00 N ATOM 148 CA LEU A 12 -9.680 2.610 0.553 1.00 0.00 C ATOM 149 C LEU A 12 -10.092 3.789 -0.290 1.00 0.00 C ATOM 150 O LEU A 12 -10.588 4.794 0.220 1.00 0.00 O ATOM 151 CB LEU A 12 -10.901 1.791 0.917 1.00 0.00 C ATOM 152 CG LEU A 12 -10.584 0.412 1.466 1.00 0.00 C ATOM 153 CD1 LEU A 12 -9.495 0.509 2.519 1.00 0.00 C ATOM 154 CD2 LEU A 12 -11.840 -0.208 2.039 1.00 0.00 C ATOM 0 HA LEU A 12 -8.994 1.992 -0.026 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.485 2.339 1.657 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -11.529 1.682 0.032 1.00 0.00 H new ATOM 0 HG LEU A 12 -10.220 -0.226 0.661 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -9.274 -0.485 2.907 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -8.595 0.933 2.074 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.833 1.150 3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.610 -1.198 2.433 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -12.223 0.422 2.842 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.593 -0.295 1.256 1.00 0.00 H new ATOM 166 N GLN A 13 -9.890 3.660 -1.585 1.00 0.00 N ATOM 167 CA GLN A 13 -10.253 4.724 -2.494 1.00 0.00 C ATOM 168 C GLN A 13 -11.448 4.340 -3.321 1.00 0.00 C ATOM 169 O GLN A 13 -11.411 4.326 -4.551 1.00 0.00 O ATOM 170 CB GLN A 13 -9.097 5.100 -3.376 1.00 0.00 C ATOM 171 CG GLN A 13 -8.232 6.187 -2.768 1.00 0.00 C ATOM 172 CD GLN A 13 -7.897 7.294 -3.746 1.00 0.00 C ATOM 173 OE1 GLN A 13 -7.612 7.042 -4.917 1.00 0.00 O ATOM 174 NE2 GLN A 13 -7.932 8.532 -3.266 1.00 0.00 N ATOM 0 H GLN A 13 -9.481 2.837 -2.027 1.00 0.00 H new ATOM 0 HA GLN A 13 -10.519 5.596 -1.896 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -8.486 4.217 -3.565 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.475 5.438 -4.341 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -8.747 6.614 -1.907 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.307 5.744 -2.399 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -8.174 8.693 -2.288 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -7.717 9.321 -3.875 1.00 0.00 H new ATOM 183 N GLU A 14 -12.492 4.021 -2.600 1.00 0.00 N ATOM 184 CA GLU A 14 -13.765 3.606 -3.172 1.00 0.00 C ATOM 185 C GLU A 14 -13.711 3.589 -4.683 1.00 0.00 C ATOM 186 O GLU A 14 -13.447 4.598 -5.337 1.00 0.00 O ATOM 187 CB GLU A 14 -14.906 4.497 -2.712 1.00 0.00 C ATOM 188 CG GLU A 14 -16.219 4.213 -3.426 1.00 0.00 C ATOM 189 CD GLU A 14 -17.027 5.472 -3.679 1.00 0.00 C ATOM 190 OE1 GLU A 14 -17.670 5.966 -2.729 1.00 0.00 O ATOM 191 OE2 GLU A 14 -17.014 5.965 -4.826 1.00 0.00 O ATOM 0 H GLU A 14 -12.490 4.040 -1.580 1.00 0.00 H new ATOM 0 HA GLU A 14 -13.952 2.593 -2.815 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -15.049 4.367 -1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -14.631 5.539 -2.873 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -16.013 3.720 -4.376 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -16.811 3.519 -2.829 1.00 0.00 H new ATOM 198 N ASN A 15 -13.962 2.421 -5.210 1.00 0.00 N ATOM 199 CA ASN A 15 -13.947 2.192 -6.636 1.00 0.00 C ATOM 200 C ASN A 15 -14.737 3.244 -7.392 1.00 0.00 C ATOM 201 O ASN A 15 -15.963 3.177 -7.470 1.00 0.00 O ATOM 202 CB ASN A 15 -14.504 0.817 -6.947 1.00 0.00 C ATOM 203 CG ASN A 15 -13.682 0.090 -7.982 1.00 0.00 C ATOM 204 OD1 ASN A 15 -14.091 -0.060 -9.133 1.00 0.00 O ATOM 205 ND2 ASN A 15 -12.512 -0.365 -7.571 1.00 0.00 N ATOM 0 H ASN A 15 -14.185 1.592 -4.660 1.00 0.00 H new ATOM 0 HA ASN A 15 -12.909 2.256 -6.964 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -14.539 0.226 -6.032 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -15.530 0.914 -7.303 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -11.904 -0.866 -8.219 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -12.217 -0.215 -6.606 1.00 0.00 H new ATOM 212 N PRO A 16 -14.039 4.209 -7.999 1.00 0.00 N ATOM 213 CA PRO A 16 -14.681 5.249 -8.794 1.00 0.00 C ATOM 214 C PRO A 16 -15.159 4.673 -10.117 1.00 0.00 C ATOM 215 O PRO A 16 -15.448 5.397 -11.070 1.00 0.00 O ATOM 216 CB PRO A 16 -13.563 6.267 -9.015 1.00 0.00 C ATOM 217 CG PRO A 16 -12.307 5.464 -8.957 1.00 0.00 C ATOM 218 CD PRO A 16 -12.570 4.337 -7.993 1.00 0.00 C ATOM 0 HA PRO A 16 -15.557 5.684 -8.314 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -13.668 6.769 -9.977 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -13.574 7.041 -8.248 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -12.046 5.079 -9.943 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -11.470 6.076 -8.621 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -12.086 3.414 -8.314 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -12.192 4.566 -6.997 1.00 0.00 H new ATOM 226 N PHE A 17 -15.229 3.346 -10.151 1.00 0.00 N ATOM 227 CA PHE A 17 -15.656 2.611 -11.325 1.00 0.00 C ATOM 228 C PHE A 17 -16.910 1.812 -11.016 1.00 0.00 C ATOM 229 O PHE A 17 -17.950 1.985 -11.650 1.00 0.00 O ATOM 230 CB PHE A 17 -14.552 1.654 -11.768 1.00 0.00 C ATOM 231 CG PHE A 17 -14.785 1.081 -13.132 1.00 0.00 C ATOM 232 CD1 PHE A 17 -15.964 0.416 -13.429 1.00 0.00 C ATOM 233 CD2 PHE A 17 -13.828 1.217 -14.119 1.00 0.00 C ATOM 234 CE1 PHE A 17 -16.182 -0.104 -14.690 1.00 0.00 C ATOM 235 CE2 PHE A 17 -14.040 0.702 -15.384 1.00 0.00 C ATOM 236 CZ PHE A 17 -15.218 0.039 -15.669 1.00 0.00 C ATOM 0 H PHE A 17 -14.989 2.752 -9.358 1.00 0.00 H new ATOM 0 HA PHE A 17 -15.868 3.323 -12.123 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -13.598 2.181 -11.760 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -14.473 0.840 -11.047 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -16.720 0.303 -12.666 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -12.904 1.731 -13.900 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -17.104 -0.621 -14.910 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -13.286 0.818 -16.148 1.00 0.00 H new ATOM 0 HZ PHE A 17 -15.385 -0.367 -16.656 1.00 0.00 H new ATOM 246 N PHE A 18 -16.790 0.933 -10.032 1.00 0.00 N ATOM 247 CA PHE A 18 -17.899 0.090 -9.618 1.00 0.00 C ATOM 248 C PHE A 18 -18.853 0.868 -8.729 1.00 0.00 C ATOM 249 O PHE A 18 -19.902 0.363 -8.332 1.00 0.00 O ATOM 250 CB PHE A 18 -17.370 -1.138 -8.881 1.00 0.00 C ATOM 251 CG PHE A 18 -16.103 -1.676 -9.476 1.00 0.00 C ATOM 252 CD1 PHE A 18 -15.783 -1.413 -10.795 1.00 0.00 C ATOM 253 CD2 PHE A 18 -15.235 -2.444 -8.721 1.00 0.00 C ATOM 254 CE1 PHE A 18 -14.620 -1.903 -11.353 1.00 0.00 C ATOM 255 CE2 PHE A 18 -14.068 -2.940 -9.271 1.00 0.00 C ATOM 256 CZ PHE A 18 -13.760 -2.668 -10.590 1.00 0.00 C ATOM 0 H PHE A 18 -15.930 0.786 -9.504 1.00 0.00 H new ATOM 0 HA PHE A 18 -18.444 -0.236 -10.504 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -17.194 -0.881 -7.837 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -18.131 -1.918 -8.893 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -16.452 -0.816 -11.397 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -15.472 -2.659 -7.689 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -14.383 -1.689 -12.385 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -13.399 -3.539 -8.671 1.00 0.00 H new ATOM 0 HZ PHE A 18 -12.849 -3.053 -11.023 1.00 0.00 H new ATOM 266 N SER A 19 -18.485 2.106 -8.426 1.00 0.00 N ATOM 267 CA SER A 19 -19.312 2.958 -7.591 1.00 0.00 C ATOM 268 C SER A 19 -20.670 3.182 -8.241 1.00 0.00 C ATOM 269 O SER A 19 -20.801 3.964 -9.184 1.00 0.00 O ATOM 270 CB SER A 19 -18.619 4.296 -7.342 1.00 0.00 C ATOM 271 OG SER A 19 -17.734 4.620 -8.401 1.00 0.00 O ATOM 0 H SER A 19 -17.619 2.540 -8.747 1.00 0.00 H new ATOM 0 HA SER A 19 -19.462 2.460 -6.633 1.00 0.00 H new ATOM 0 HB2 SER A 19 -19.367 5.082 -7.236 1.00 0.00 H new ATOM 0 HB3 SER A 19 -18.067 4.253 -6.403 1.00 0.00 H new ATOM 0 HG SER A 19 -16.903 4.111 -8.300 1.00 0.00 H new ATOM 277 N GLN A 20 -21.677 2.484 -7.735 1.00 0.00 N ATOM 278 CA GLN A 20 -23.029 2.595 -8.267 1.00 0.00 C ATOM 279 C GLN A 20 -23.995 3.070 -7.189 1.00 0.00 C ATOM 280 O GLN A 20 -23.643 3.130 -6.011 1.00 0.00 O ATOM 281 CB GLN A 20 -23.489 1.244 -8.820 1.00 0.00 C ATOM 282 CG GLN A 20 -22.349 0.270 -9.069 1.00 0.00 C ATOM 283 CD GLN A 20 -22.789 -0.970 -9.823 1.00 0.00 C ATOM 284 OE1 GLN A 20 -21.964 -1.701 -10.370 1.00 0.00 O ATOM 285 NE2 GLN A 20 -24.094 -1.217 -9.855 1.00 0.00 N ATOM 0 H GLN A 20 -21.583 1.833 -6.955 1.00 0.00 H new ATOM 0 HA GLN A 20 -23.021 3.328 -9.073 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -24.194 0.795 -8.120 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -24.027 1.407 -9.754 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -21.564 0.773 -9.633 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -21.915 -0.026 -8.114 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -24.744 -0.585 -9.388 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -24.446 -2.039 -10.346 1.00 0.00 H new ATOM 294 N PRO A 21 -25.233 3.411 -7.577 1.00 0.00 N ATOM 295 CA PRO A 21 -26.251 3.874 -6.632 1.00 0.00 C ATOM 296 C PRO A 21 -26.630 2.786 -5.636 1.00 0.00 C ATOM 297 O PRO A 21 -27.790 2.382 -5.551 1.00 0.00 O ATOM 298 CB PRO A 21 -27.444 4.230 -7.525 1.00 0.00 C ATOM 299 CG PRO A 21 -27.229 3.459 -8.782 1.00 0.00 C ATOM 300 CD PRO A 21 -25.739 3.363 -8.960 1.00 0.00 C ATOM 0 HA PRO A 21 -25.902 4.712 -6.029 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -28.387 3.957 -7.051 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -27.484 5.301 -7.721 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -27.678 2.468 -8.714 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -27.692 3.961 -9.632 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -25.452 2.439 -9.462 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -25.351 4.186 -9.560 1.00 0.00 H new ATOM 308 N GLY A 22 -25.639 2.312 -4.888 1.00 0.00 N ATOM 309 CA GLY A 22 -25.879 1.270 -3.907 1.00 0.00 C ATOM 310 C GLY A 22 -24.640 0.455 -3.603 1.00 0.00 C ATOM 311 O GLY A 22 -24.606 -0.288 -2.621 1.00 0.00 O ATOM 0 H GLY A 22 -24.672 2.632 -4.944 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -26.246 1.722 -2.986 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -26.664 0.607 -4.272 1.00 0.00 H new ATOM 315 N ALA A 23 -23.621 0.582 -4.446 1.00 0.00 N ATOM 316 CA ALA A 23 -22.388 -0.165 -4.251 1.00 0.00 C ATOM 317 C ALA A 23 -21.174 0.626 -4.692 1.00 0.00 C ATOM 318 O ALA A 23 -20.922 0.820 -5.881 1.00 0.00 O ATOM 319 CB ALA A 23 -22.467 -1.491 -4.981 1.00 0.00 C ATOM 0 H ALA A 23 -23.625 1.191 -5.264 1.00 0.00 H new ATOM 0 HA ALA A 23 -22.273 -0.354 -3.184 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -21.540 -2.045 -4.831 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -23.304 -2.071 -4.592 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -22.614 -1.312 -6.046 1.00 0.00 H new ATOM 325 N PRO A 24 -20.432 1.118 -3.704 1.00 0.00 N ATOM 326 CA PRO A 24 -19.254 1.929 -3.889 1.00 0.00 C ATOM 327 C PRO A 24 -17.958 1.186 -3.605 1.00 0.00 C ATOM 328 O PRO A 24 -17.257 1.485 -2.639 1.00 0.00 O ATOM 329 CB PRO A 24 -19.510 3.001 -2.839 1.00 0.00 C ATOM 330 CG PRO A 24 -20.244 2.292 -1.729 1.00 0.00 C ATOM 331 CD PRO A 24 -20.711 0.970 -2.281 1.00 0.00 C ATOM 0 HA PRO A 24 -19.119 2.282 -4.911 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -18.576 3.434 -2.481 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -20.105 3.819 -3.246 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -19.591 2.141 -0.870 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -21.090 2.887 -1.385 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -20.169 0.131 -1.844 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -21.770 0.799 -2.089 1.00 0.00 H new ATOM 339 N ILE A 25 -17.654 0.223 -4.459 1.00 0.00 N ATOM 340 CA ILE A 25 -16.461 -0.574 -4.347 1.00 0.00 C ATOM 341 C ILE A 25 -15.247 0.221 -3.881 1.00 0.00 C ATOM 342 O ILE A 25 -15.354 1.398 -3.548 1.00 0.00 O ATOM 343 CB ILE A 25 -16.190 -1.231 -5.691 1.00 0.00 C ATOM 344 CG1 ILE A 25 -17.315 -2.199 -5.964 1.00 0.00 C ATOM 345 CG2 ILE A 25 -14.868 -1.961 -5.651 1.00 0.00 C ATOM 346 CD1 ILE A 25 -17.576 -3.072 -4.766 1.00 0.00 C ATOM 0 H ILE A 25 -18.241 -0.024 -5.256 1.00 0.00 H new ATOM 0 HA ILE A 25 -16.632 -1.328 -3.578 1.00 0.00 H new ATOM 0 HB ILE A 25 -16.137 -0.481 -6.481 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -18.220 -1.648 -6.221 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -17.065 -2.820 -6.824 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -14.681 -2.429 -6.618 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.068 -1.254 -5.430 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.899 -2.728 -4.877 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -18.391 -3.761 -4.988 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -16.677 -3.639 -4.526 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -17.850 -2.449 -3.914 1.00 0.00 H new ATOM 358 N LEU A 26 -14.100 -0.459 -3.787 1.00 0.00 N ATOM 359 CA LEU A 26 -12.888 0.153 -3.273 1.00 0.00 C ATOM 360 C LEU A 26 -11.622 -0.387 -3.871 1.00 0.00 C ATOM 361 O LEU A 26 -11.604 -1.028 -4.918 1.00 0.00 O ATOM 362 CB LEU A 26 -12.857 -0.133 -1.798 1.00 0.00 C ATOM 363 CG LEU A 26 -14.202 -0.562 -1.285 1.00 0.00 C ATOM 364 CD1 LEU A 26 -14.074 -1.686 -0.284 1.00 0.00 C ATOM 365 CD2 LEU A 26 -14.965 0.617 -0.709 1.00 0.00 C ATOM 0 H LEU A 26 -13.994 -1.435 -4.063 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.920 1.213 -3.523 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -12.124 -0.914 -1.594 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -12.531 0.758 -1.262 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.777 -0.945 -2.128 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.064 -1.974 0.069 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -13.594 -2.542 -0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -13.471 -1.354 0.561 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.935 0.279 -0.345 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -14.398 1.050 0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -15.110 1.370 -1.484 1.00 0.00 H new ATOM 377 N GLN A 27 -10.562 -0.105 -3.145 1.00 0.00 N ATOM 378 CA GLN A 27 -9.225 -0.538 -3.518 1.00 0.00 C ATOM 379 C GLN A 27 -8.166 0.264 -2.766 1.00 0.00 C ATOM 380 O GLN A 27 -7.621 1.238 -3.284 1.00 0.00 O ATOM 381 CB GLN A 27 -9.040 -0.412 -5.027 1.00 0.00 C ATOM 382 CG GLN A 27 -7.586 -0.397 -5.471 1.00 0.00 C ATOM 383 CD GLN A 27 -7.075 1.001 -5.762 1.00 0.00 C ATOM 384 OE1 GLN A 27 -7.849 1.955 -5.836 1.00 0.00 O ATOM 385 NE2 GLN A 27 -5.764 1.128 -5.931 1.00 0.00 N ATOM 0 H GLN A 27 -10.599 0.431 -2.278 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.104 -1.585 -3.241 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.550 -1.242 -5.516 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.523 0.504 -5.367 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.969 -0.850 -4.695 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.477 -1.012 -6.364 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.159 0.310 -5.861 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.362 2.044 -6.131 1.00 0.00 H new ATOM 394 N CYS A 28 -7.899 -0.157 -1.531 1.00 0.00 N ATOM 395 CA CYS A 28 -6.921 0.507 -0.672 1.00 0.00 C ATOM 396 C CYS A 28 -5.886 1.258 -1.499 1.00 0.00 C ATOM 397 O CYS A 28 -5.113 0.649 -2.238 1.00 0.00 O ATOM 398 CB CYS A 28 -6.216 -0.502 0.240 1.00 0.00 C ATOM 399 SG CYS A 28 -6.032 0.067 1.963 1.00 0.00 S ATOM 0 H CYS A 28 -8.352 -0.963 -1.100 1.00 0.00 H new ATOM 0 HA CYS A 28 -7.464 1.222 -0.054 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.776 -1.437 0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.229 -0.719 -0.168 1.00 0.00 H new ATOM 892 N VAL A 61 -3.121 -4.017 3.550 1.00 0.00 N ATOM 893 CA VAL A 61 -3.706 -5.225 2.988 1.00 0.00 C ATOM 894 C VAL A 61 -5.112 -5.428 3.534 1.00 0.00 C ATOM 895 O VAL A 61 -5.314 -6.201 4.472 1.00 0.00 O ATOM 896 CB VAL A 61 -2.850 -6.468 3.308 1.00 0.00 C ATOM 897 CG1 VAL A 61 -2.236 -6.356 4.695 1.00 0.00 C ATOM 898 CG2 VAL A 61 -3.679 -7.739 3.187 1.00 0.00 C ATOM 0 HA VAL A 61 -3.744 -5.101 1.906 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.040 -6.520 2.580 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.637 -7.243 4.900 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.602 -5.471 4.742 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -3.029 -6.274 5.438 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.056 -8.603 3.417 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -4.514 -7.697 3.887 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.062 -7.828 2.170 1.00 0.00 H new ATOM 908 N ALA A 62 -6.076 -4.715 2.950 1.00 0.00 N ATOM 909 CA ALA A 62 -7.469 -4.795 3.382 1.00 0.00 C ATOM 910 C ALA A 62 -7.662 -5.846 4.467 1.00 0.00 C ATOM 911 O ALA A 62 -7.617 -7.048 4.203 1.00 0.00 O ATOM 912 CB ALA A 62 -8.385 -5.078 2.202 1.00 0.00 C ATOM 0 H ALA A 62 -5.915 -4.074 2.174 1.00 0.00 H new ATOM 0 HA ALA A 62 -7.734 -3.826 3.806 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -9.417 -5.133 2.548 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -8.291 -4.278 1.468 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -8.105 -6.026 1.743 1.00 0.00 H new ATOM 918 N LYS A 63 -7.894 -5.378 5.686 1.00 0.00 N ATOM 919 CA LYS A 63 -8.118 -6.252 6.820 1.00 0.00 C ATOM 920 C LYS A 63 -9.204 -7.237 6.481 1.00 0.00 C ATOM 921 O LYS A 63 -9.138 -8.421 6.813 1.00 0.00 O ATOM 922 CB LYS A 63 -8.558 -5.421 8.013 1.00 0.00 C ATOM 923 CG LYS A 63 -8.187 -6.025 9.343 1.00 0.00 C ATOM 924 CD LYS A 63 -7.745 -4.944 10.300 1.00 0.00 C ATOM 925 CE LYS A 63 -7.981 -5.335 11.748 1.00 0.00 C ATOM 926 NZ LYS A 63 -8.541 -4.205 12.540 1.00 0.00 N ATOM 0 H LYS A 63 -7.931 -4.384 5.912 1.00 0.00 H new ATOM 0 HA LYS A 63 -7.197 -6.785 7.059 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -8.112 -4.429 7.938 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -9.639 -5.289 7.973 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -9.040 -6.562 9.758 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -7.387 -6.753 9.210 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -6.686 -4.737 10.149 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -8.285 -4.023 10.081 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -8.665 -6.182 11.789 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -7.042 -5.662 12.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -8.689 -4.510 13.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -7.876 -3.405 12.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -9.450 -3.910 12.129 1.00 0.00 H new ATOM 940 N SER A 64 -10.201 -6.714 5.803 1.00 0.00 N ATOM 941 CA SER A 64 -11.336 -7.501 5.376 1.00 0.00 C ATOM 942 C SER A 64 -11.825 -7.001 4.032 1.00 0.00 C ATOM 943 O SER A 64 -12.179 -5.834 3.884 1.00 0.00 O ATOM 944 CB SER A 64 -12.464 -7.434 6.402 1.00 0.00 C ATOM 945 OG SER A 64 -12.521 -8.619 7.178 1.00 0.00 O ATOM 0 H SER A 64 -10.248 -5.732 5.532 1.00 0.00 H new ATOM 0 HA SER A 64 -11.023 -8.541 5.285 1.00 0.00 H new ATOM 0 HB2 SER A 64 -12.314 -6.575 7.056 1.00 0.00 H new ATOM 0 HB3 SER A 64 -13.415 -7.284 5.891 1.00 0.00 H new ATOM 0 HG SER A 64 -13.251 -8.549 7.828 1.00 0.00 H new ATOM 951 N TYR A 65 -11.828 -7.883 3.054 1.00 0.00 N ATOM 952 CA TYR A 65 -12.259 -7.527 1.714 1.00 0.00 C ATOM 953 C TYR A 65 -13.652 -8.038 1.431 1.00 0.00 C ATOM 954 O TYR A 65 -14.131 -8.973 2.074 1.00 0.00 O ATOM 955 CB TYR A 65 -11.304 -8.110 0.676 1.00 0.00 C ATOM 956 CG TYR A 65 -10.708 -9.441 1.073 1.00 0.00 C ATOM 957 CD1 TYR A 65 -9.688 -9.514 2.010 1.00 0.00 C ATOM 958 CD2 TYR A 65 -11.164 -10.624 0.505 1.00 0.00 C ATOM 959 CE1 TYR A 65 -9.136 -10.728 2.373 1.00 0.00 C ATOM 960 CE2 TYR A 65 -10.618 -11.843 0.861 1.00 0.00 C ATOM 961 CZ TYR A 65 -9.604 -11.890 1.796 1.00 0.00 C ATOM 962 OH TYR A 65 -9.057 -13.101 2.153 1.00 0.00 O ATOM 0 H TYR A 65 -11.536 -8.855 3.160 1.00 0.00 H new ATOM 0 HA TYR A 65 -12.259 -6.439 1.652 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -11.837 -8.228 -0.268 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -10.497 -7.399 0.500 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -9.319 -8.606 2.464 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -11.958 -10.591 -0.226 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -8.342 -10.767 3.105 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -10.983 -12.754 0.410 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.500 -13.820 1.655 1.00 0.00 H new ATOM 972 N ASN A 66 -14.279 -7.451 0.428 1.00 0.00 N ATOM 973 CA ASN A 66 -15.601 -7.883 0.016 1.00 0.00 C ATOM 974 C ASN A 66 -15.595 -8.019 -1.480 1.00 0.00 C ATOM 975 O ASN A 66 -16.607 -7.868 -2.163 1.00 0.00 O ATOM 976 CB ASN A 66 -16.676 -6.915 0.480 1.00 0.00 C ATOM 977 CG ASN A 66 -17.698 -7.578 1.379 1.00 0.00 C ATOM 978 OD1 ASN A 66 -17.857 -7.203 2.541 1.00 0.00 O ATOM 979 ND2 ASN A 66 -18.396 -8.571 0.843 1.00 0.00 N ATOM 0 H ASN A 66 -13.896 -6.677 -0.114 1.00 0.00 H new ATOM 0 HA ASN A 66 -15.837 -8.842 0.477 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -16.210 -6.086 1.013 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -17.180 -6.492 -0.389 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -19.099 -9.058 1.399 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -18.230 -8.847 -0.125 1.00 0.00 H new ATOM 986 N ARG A 67 -14.401 -8.310 -1.944 1.00 0.00 N ATOM 987 CA ARG A 67 -14.104 -8.497 -3.350 1.00 0.00 C ATOM 988 C ARG A 67 -15.364 -8.494 -4.194 1.00 0.00 C ATOM 989 O ARG A 67 -16.297 -9.263 -3.960 1.00 0.00 O ATOM 990 CB ARG A 67 -13.339 -9.797 -3.532 1.00 0.00 C ATOM 991 CG ARG A 67 -12.126 -9.674 -4.434 1.00 0.00 C ATOM 992 CD ARG A 67 -12.115 -10.762 -5.495 1.00 0.00 C ATOM 993 NE ARG A 67 -12.539 -12.053 -4.955 1.00 0.00 N ATOM 994 CZ ARG A 67 -13.145 -12.994 -5.674 1.00 0.00 C ATOM 995 NH1 ARG A 67 -13.399 -12.791 -6.960 1.00 0.00 N ATOM 996 NH2 ARG A 67 -13.503 -14.137 -5.104 1.00 0.00 N ATOM 0 H ARG A 67 -13.587 -8.427 -1.340 1.00 0.00 H new ATOM 0 HA ARG A 67 -13.491 -7.662 -3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -13.018 -10.158 -2.555 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -14.012 -10.549 -3.945 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -12.124 -8.695 -4.914 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -11.217 -9.737 -3.836 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -12.775 -10.477 -6.315 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -11.112 -10.854 -5.911 1.00 0.00 H new ATOM 0 HE ARG A 67 -12.360 -12.243 -3.969 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -13.129 -11.911 -7.400 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -13.864 -13.515 -7.508 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -13.314 -14.295 -4.114 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -13.968 -14.858 -5.656 1.00 0.00 H new ATOM 1010 N VAL A 68 -15.374 -7.613 -5.175 1.00 0.00 N ATOM 1011 CA VAL A 68 -16.507 -7.474 -6.074 1.00 0.00 C ATOM 1012 C VAL A 68 -16.053 -7.512 -7.522 1.00 0.00 C ATOM 1013 O VAL A 68 -16.422 -6.653 -8.316 1.00 0.00 O ATOM 1014 CB VAL A 68 -17.266 -6.152 -5.825 1.00 0.00 C ATOM 1015 CG1 VAL A 68 -17.568 -5.961 -4.342 1.00 0.00 C ATOM 1016 CG2 VAL A 68 -16.473 -4.969 -6.365 1.00 0.00 C ATOM 0 H VAL A 68 -14.602 -6.976 -5.372 1.00 0.00 H new ATOM 0 HA VAL A 68 -17.176 -8.311 -5.876 1.00 0.00 H new ATOM 0 HB VAL A 68 -18.216 -6.206 -6.357 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -18.103 -5.022 -4.198 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -18.183 -6.787 -3.987 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -16.634 -5.937 -3.781 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -17.024 -4.047 -6.180 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -15.506 -4.920 -5.865 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -16.321 -5.092 -7.437 1.00 0.00 H new ATOM 1026 N THR A 69 -15.246 -8.507 -7.857 1.00 0.00 N ATOM 1027 CA THR A 69 -14.733 -8.649 -9.211 1.00 0.00 C ATOM 1028 C THR A 69 -15.707 -8.066 -10.226 1.00 0.00 C ATOM 1029 O THR A 69 -16.841 -8.526 -10.355 1.00 0.00 O ATOM 1030 CB THR A 69 -14.461 -10.111 -9.551 1.00 0.00 C ATOM 1031 OG1 THR A 69 -13.406 -10.628 -8.754 1.00 0.00 O ATOM 1032 CG2 THR A 69 -14.087 -10.301 -11.004 1.00 0.00 C ATOM 0 H THR A 69 -14.932 -9.229 -7.209 1.00 0.00 H new ATOM 0 HA THR A 69 -13.794 -8.098 -9.259 1.00 0.00 H new ATOM 0 HB THR A 69 -15.389 -10.646 -9.349 1.00 0.00 H new ATOM 0 HG1 THR A 69 -12.932 -11.326 -9.252 1.00 0.00 H new ATOM 0 HG21 THR A 69 -13.903 -11.358 -11.197 1.00 0.00 H new ATOM 0 HG22 THR A 69 -14.902 -9.953 -11.638 1.00 0.00 H new ATOM 0 HG23 THR A 69 -13.186 -9.729 -11.225 1.00 0.00 H new ATOM 1040 N VAL A 70 -15.250 -7.052 -10.941 1.00 0.00 N ATOM 1041 CA VAL A 70 -16.070 -6.393 -11.952 1.00 0.00 C ATOM 1042 C VAL A 70 -15.333 -6.279 -13.270 1.00 0.00 C ATOM 1043 O VAL A 70 -14.280 -6.882 -13.471 1.00 0.00 O ATOM 1044 CB VAL A 70 -16.492 -4.974 -11.524 1.00 0.00 C ATOM 1045 CG1 VAL A 70 -17.865 -4.630 -12.083 1.00 0.00 C ATOM 1046 CG2 VAL A 70 -16.484 -4.840 -10.014 1.00 0.00 C ATOM 0 H VAL A 70 -14.312 -6.664 -10.842 1.00 0.00 H new ATOM 0 HA VAL A 70 -16.957 -7.016 -12.067 1.00 0.00 H new ATOM 0 HB VAL A 70 -15.768 -4.269 -11.932 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -18.144 -3.624 -11.769 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -17.836 -4.676 -13.172 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -18.599 -5.344 -11.709 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -16.785 -3.830 -9.737 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -17.181 -5.558 -9.581 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -15.480 -5.036 -9.637 1.00 0.00 H new ATOM 1056 N MET A 71 -15.906 -5.492 -14.160 1.00 0.00 N ATOM 1057 CA MET A 71 -15.331 -5.268 -15.470 1.00 0.00 C ATOM 1058 C MET A 71 -15.088 -6.580 -16.184 1.00 0.00 C ATOM 1059 O MET A 71 -15.975 -7.429 -16.278 1.00 0.00 O ATOM 1060 CB MET A 71 -14.021 -4.495 -15.356 1.00 0.00 C ATOM 1061 CG MET A 71 -14.202 -3.109 -14.798 1.00 0.00 C ATOM 1062 SD MET A 71 -12.878 -1.987 -15.279 1.00 0.00 S ATOM 1063 CE MET A 71 -12.815 -2.282 -17.044 1.00 0.00 C ATOM 0 H MET A 71 -16.780 -4.992 -13.995 1.00 0.00 H new ATOM 0 HA MET A 71 -16.042 -4.680 -16.050 1.00 0.00 H new ATOM 0 HB2 MET A 71 -13.332 -5.050 -14.719 1.00 0.00 H new ATOM 0 HB3 MET A 71 -13.559 -4.427 -16.341 1.00 0.00 H new ATOM 0 HG2 MET A 71 -15.156 -2.706 -15.139 1.00 0.00 H new ATOM 0 HG3 MET A 71 -14.250 -3.163 -13.710 1.00 0.00 H new ATOM 0 HE1 MET A 71 -12.419 -1.400 -17.546 1.00 0.00 H new ATOM 0 HE2 MET A 71 -12.169 -3.136 -17.247 1.00 0.00 H new ATOM 0 HE3 MET A 71 -13.819 -2.490 -17.414 1.00 0.00 H new ATOM 1073 N GLY A 72 -13.874 -6.740 -16.678 1.00 0.00 N ATOM 1074 CA GLY A 72 -13.516 -7.945 -17.369 1.00 0.00 C ATOM 1075 C GLY A 72 -12.861 -8.949 -16.444 1.00 0.00 C ATOM 1076 O GLY A 72 -12.164 -9.860 -16.892 1.00 0.00 O ATOM 0 H GLY A 72 -13.128 -6.048 -16.609 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -14.407 -8.388 -17.814 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -12.836 -7.707 -18.187 1.00 0.00 H new ATOM 1080 N GLY A 73 -13.084 -8.771 -15.145 1.00 0.00 N ATOM 1081 CA GLY A 73 -12.506 -9.661 -14.158 1.00 0.00 C ATOM 1082 C GLY A 73 -11.580 -8.932 -13.205 1.00 0.00 C ATOM 1083 O GLY A 73 -10.469 -9.389 -12.935 1.00 0.00 O ATOM 0 H GLY A 73 -13.658 -8.022 -14.759 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -13.304 -10.140 -13.591 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -11.954 -10.453 -14.664 1.00 0.00 H new ATOM 1087 N PHE A 74 -12.040 -7.792 -12.694 1.00 0.00 N ATOM 1088 CA PHE A 74 -11.250 -6.993 -11.763 1.00 0.00 C ATOM 1089 C PHE A 74 -11.388 -7.526 -10.347 1.00 0.00 C ATOM 1090 O PHE A 74 -12.043 -8.542 -10.120 1.00 0.00 O ATOM 1091 CB PHE A 74 -11.689 -5.529 -11.811 1.00 0.00 C ATOM 1092 CG PHE A 74 -11.145 -4.780 -12.991 1.00 0.00 C ATOM 1093 CD1 PHE A 74 -10.914 -5.430 -14.192 1.00 0.00 C ATOM 1094 CD2 PHE A 74 -10.863 -3.428 -12.898 1.00 0.00 C ATOM 1095 CE1 PHE A 74 -10.412 -4.743 -15.281 1.00 0.00 C ATOM 1096 CE2 PHE A 74 -10.359 -2.736 -13.982 1.00 0.00 C ATOM 1097 CZ PHE A 74 -10.134 -3.394 -15.176 1.00 0.00 C ATOM 0 H PHE A 74 -12.957 -7.401 -12.910 1.00 0.00 H new ATOM 0 HA PHE A 74 -10.204 -7.060 -12.062 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -12.778 -5.485 -11.833 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -11.368 -5.032 -10.896 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -11.128 -6.485 -14.278 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -11.039 -2.908 -11.968 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -10.237 -5.260 -16.213 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -10.141 -1.682 -13.896 1.00 0.00 H new ATOM 0 HZ PHE A 74 -9.742 -2.855 -16.025 1.00 0.00 H new ATOM 1107 N LYS A 75 -10.766 -6.837 -9.397 1.00 0.00 N ATOM 1108 CA LYS A 75 -10.823 -7.250 -8.001 1.00 0.00 C ATOM 1109 C LYS A 75 -10.477 -6.099 -7.058 1.00 0.00 C ATOM 1110 O LYS A 75 -9.347 -5.611 -7.045 1.00 0.00 O ATOM 1111 CB LYS A 75 -9.868 -8.418 -7.757 1.00 0.00 C ATOM 1112 CG LYS A 75 -10.107 -9.606 -8.674 1.00 0.00 C ATOM 1113 CD LYS A 75 -9.550 -10.884 -8.076 1.00 0.00 C ATOM 1114 CE LYS A 75 -8.449 -11.474 -8.943 1.00 0.00 C ATOM 1115 NZ LYS A 75 -8.954 -11.885 -10.282 1.00 0.00 N ATOM 0 H LYS A 75 -10.219 -5.993 -9.568 1.00 0.00 H new ATOM 0 HA LYS A 75 -11.846 -7.563 -7.793 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -8.843 -8.071 -7.887 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -9.965 -8.745 -6.722 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -11.176 -9.721 -8.852 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -9.640 -9.421 -9.642 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -9.159 -10.680 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -10.353 -11.612 -7.960 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -7.652 -10.741 -9.065 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -8.014 -12.337 -8.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -8.313 -12.594 -10.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -9.905 -12.293 -10.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -8.996 -11.055 -10.907 1.00 0.00 H new ATOM 1129 N VAL A 76 -11.457 -5.689 -6.258 1.00 0.00 N ATOM 1130 CA VAL A 76 -11.269 -4.611 -5.286 1.00 0.00 C ATOM 1131 C VAL A 76 -11.347 -5.160 -3.904 1.00 0.00 C ATOM 1132 O VAL A 76 -11.502 -4.418 -2.934 1.00 0.00 O ATOM 1133 CB VAL A 76 -12.372 -3.539 -5.418 1.00 0.00 C ATOM 1134 CG1 VAL A 76 -12.216 -2.797 -6.737 1.00 0.00 C ATOM 1135 CG2 VAL A 76 -13.713 -4.257 -5.352 1.00 0.00 C ATOM 0 H VAL A 76 -12.396 -6.088 -6.263 1.00 0.00 H new ATOM 0 HA VAL A 76 -10.294 -4.164 -5.480 1.00 0.00 H new ATOM 0 HB VAL A 76 -12.303 -2.803 -4.617 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -12.997 -2.042 -6.824 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -11.239 -2.314 -6.770 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -12.300 -3.503 -7.564 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -14.520 -3.530 -5.442 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -13.781 -4.977 -6.167 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -13.800 -4.779 -4.399 1.00 0.00 H new ATOM 1145 N GLU A 77 -11.277 -6.469 -3.830 1.00 0.00 N ATOM 1146 CA GLU A 77 -11.394 -7.147 -2.550 1.00 0.00 C ATOM 1147 C GLU A 77 -12.244 -6.248 -1.683 1.00 0.00 C ATOM 1148 O GLU A 77 -11.951 -6.010 -0.515 1.00 0.00 O ATOM 1149 CB GLU A 77 -10.012 -7.359 -1.928 1.00 0.00 C ATOM 1150 CG GLU A 77 -9.759 -8.779 -1.463 1.00 0.00 C ATOM 1151 CD GLU A 77 -8.978 -9.595 -2.473 1.00 0.00 C ATOM 1152 OE1 GLU A 77 -8.436 -8.998 -3.427 1.00 0.00 O ATOM 1153 OE2 GLU A 77 -8.907 -10.832 -2.311 1.00 0.00 O ATOM 0 H GLU A 77 -11.141 -7.086 -4.631 1.00 0.00 H new ATOM 0 HA GLU A 77 -11.844 -8.134 -2.656 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -9.250 -7.085 -2.658 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -9.899 -6.684 -1.080 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -9.213 -8.756 -0.520 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -10.713 -9.268 -1.267 1.00 0.00 H new ATOM 1160 N ASN A 78 -13.258 -5.684 -2.340 1.00 0.00 N ATOM 1161 CA ASN A 78 -14.136 -4.702 -1.744 1.00 0.00 C ATOM 1162 C ASN A 78 -13.747 -4.497 -0.302 1.00 0.00 C ATOM 1163 O ASN A 78 -14.405 -4.967 0.626 1.00 0.00 O ATOM 1164 CB ASN A 78 -15.605 -5.039 -1.871 1.00 0.00 C ATOM 1165 CG ASN A 78 -16.400 -3.801 -1.552 1.00 0.00 C ATOM 1166 OD1 ASN A 78 -16.280 -2.785 -2.235 1.00 0.00 O ATOM 1167 ND2 ASN A 78 -17.206 -3.873 -0.518 1.00 0.00 N ATOM 0 H ASN A 78 -13.487 -5.904 -3.309 1.00 0.00 H new ATOM 0 HA ASN A 78 -14.008 -3.774 -2.302 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -15.830 -5.386 -2.880 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -15.870 -5.847 -1.189 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -17.767 -3.064 -0.251 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -17.272 -4.738 0.018 1.00 0.00 H new ATOM 1172 N HIS A 79 -12.624 -3.830 -0.149 1.00 0.00 N ATOM 1173 CA HIS A 79 -12.041 -3.577 1.143 1.00 0.00 C ATOM 1174 C HIS A 79 -13.027 -3.055 2.159 1.00 0.00 C ATOM 1175 O HIS A 79 -13.503 -1.926 2.089 1.00 0.00 O ATOM 1176 CB HIS A 79 -10.866 -2.629 1.001 1.00 0.00 C ATOM 1177 CG HIS A 79 -9.825 -3.216 0.133 1.00 0.00 C ATOM 1178 ND1 HIS A 79 -8.656 -2.598 -0.213 1.00 0.00 N ATOM 1179 CD2 HIS A 79 -9.832 -4.407 -0.491 1.00 0.00 C ATOM 1180 CE1 HIS A 79 -7.994 -3.416 -1.042 1.00 0.00 C ATOM 1181 NE2 HIS A 79 -8.666 -4.537 -1.241 1.00 0.00 N ATOM 0 H HIS A 79 -12.088 -3.446 -0.927 1.00 0.00 H new ATOM 0 HA HIS A 79 -11.698 -4.538 1.527 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -11.205 -1.682 0.582 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -10.447 -2.411 1.983 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -10.617 -5.145 -0.422 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -7.037 -3.190 -1.489 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -8.389 -5.329 -1.821 1.00 0.00 H new ATOM 1189 N THR A 80 -13.286 -3.889 3.132 1.00 0.00 N ATOM 1190 CA THR A 80 -14.171 -3.531 4.223 1.00 0.00 C ATOM 1191 C THR A 80 -13.339 -2.940 5.345 1.00 0.00 C ATOM 1192 O THR A 80 -13.851 -2.271 6.243 1.00 0.00 O ATOM 1193 CB THR A 80 -14.938 -4.753 4.707 1.00 0.00 C ATOM 1194 OG1 THR A 80 -14.269 -5.376 5.790 1.00 0.00 O ATOM 1195 CG2 THR A 80 -15.115 -5.777 3.619 1.00 0.00 C ATOM 0 H THR A 80 -12.896 -4.829 3.196 1.00 0.00 H new ATOM 0 HA THR A 80 -14.900 -2.796 3.883 1.00 0.00 H new ATOM 0 HB THR A 80 -15.917 -4.391 5.023 1.00 0.00 H new ATOM 0 HG1 THR A 80 -14.926 -5.807 6.376 1.00 0.00 H new ATOM 0 HG21 THR A 80 -15.668 -6.631 4.010 1.00 0.00 H new ATOM 0 HG22 THR A 80 -15.668 -5.335 2.790 1.00 0.00 H new ATOM 0 HG23 THR A 80 -14.137 -6.107 3.268 1.00 0.00 H new ATOM 1203 N ALA A 81 -12.035 -3.192 5.265 1.00 0.00 N ATOM 1204 CA ALA A 81 -11.090 -2.689 6.249 1.00 0.00 C ATOM 1205 C ALA A 81 -9.664 -2.850 5.739 1.00 0.00 C ATOM 1206 O ALA A 81 -9.366 -3.794 5.012 1.00 0.00 O ATOM 1207 CB ALA A 81 -11.271 -3.410 7.576 1.00 0.00 C ATOM 0 H ALA A 81 -11.610 -3.746 4.522 1.00 0.00 H new ATOM 0 HA ALA A 81 -11.282 -1.628 6.409 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -10.556 -3.022 8.301 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -12.285 -3.248 7.943 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -11.102 -4.478 7.436 1.00 0.00 H new ATOM 1213 N CYS A 82 -8.788 -1.926 6.118 1.00 0.00 N ATOM 1214 CA CYS A 82 -7.393 -1.979 5.692 1.00 0.00 C ATOM 1215 C CYS A 82 -6.465 -1.789 6.886 1.00 0.00 C ATOM 1216 O CYS A 82 -6.750 -0.991 7.779 1.00 0.00 O ATOM 1217 CB CYS A 82 -7.113 -0.912 4.632 1.00 0.00 C ATOM 1218 SG CYS A 82 -6.444 -1.582 3.073 1.00 0.00 S ATOM 0 H CYS A 82 -9.017 -1.133 6.718 1.00 0.00 H new ATOM 0 HA CYS A 82 -7.206 -2.960 5.255 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -8.037 -0.374 4.419 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -6.408 -0.187 5.037 1.00 0.00 H new ATOM 1223 N HIS A 83 -5.360 -2.530 6.910 1.00 0.00 N ATOM 1224 CA HIS A 83 -4.412 -2.431 8.016 1.00 0.00 C ATOM 1225 C HIS A 83 -2.963 -2.453 7.534 1.00 0.00 C ATOM 1226 O HIS A 83 -2.541 -3.375 6.836 1.00 0.00 O ATOM 1227 CB HIS A 83 -4.641 -3.569 9.011 1.00 0.00 C ATOM 1228 CG HIS A 83 -4.556 -4.932 8.400 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -4.725 -6.092 9.128 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -4.321 -5.322 7.124 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -4.596 -7.134 8.328 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -4.352 -6.695 7.107 1.00 0.00 N ATOM 0 H HIS A 83 -5.101 -3.199 6.185 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.586 -1.473 8.506 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -3.905 -3.493 9.811 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -5.623 -3.447 9.469 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -4.919 -6.137 10.128 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.143 -4.674 6.278 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -4.676 -8.170 8.622 1.00 0.00 H new