USER MOD reduce.3.24.130724 H: found=0, std=0, add=416, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 419 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 64 LYS NZ :NH3+ -170:sc= -3.04 (180deg=-1.57) USER MOD Set 1.2: A 81 ASN :FLIP amide:sc= -4.95! C(o=-13!,f=-8!) USER MOD Set 2.1: A 18 TYR OH : rot 151:sc= -0.601 USER MOD Set 2.2: A 83 GLN : amide:sc= 0 K(o=-0.6,f=-1.2) USER MOD Single : A 11 TYR OH : rot -162:sc= 0.55 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -2.64 K(o=-2.6,f=-4.5!) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 ASN :FLIP amide:sc= -1.5 F(o=-7.2!,f=-1.5) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN :FLIP amide:sc= -0.977 F(o=-7!,f=-0.98) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 HIS : no HD1:sc= -0.0438 X(o=-0.044,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 GLN :FLIP amide:sc= -6.79! C(o=-7.7!,f=-6.8!) USER MOD Single : A 78 ASN :FLIP amide:sc= 0.0104 F(o=-4.7!,f=0.01) USER MOD Single : A 84 THR OG1 : rot 180:sc= 0.0497 USER MOD ----------------------------------------------------------------- ATOM 151 N TYR A 11 -19.578 1.540 0.467 1.00 0.00 N ATOM 152 CA TYR A 11 -18.332 1.057 1.088 1.00 0.00 C ATOM 153 C TYR A 11 -17.100 1.860 0.677 1.00 0.00 C ATOM 154 O TYR A 11 -16.599 1.722 -0.440 1.00 0.00 O ATOM 155 CB TYR A 11 -18.104 -0.421 0.750 1.00 0.00 C ATOM 156 CG TYR A 11 -16.780 -0.953 1.255 1.00 0.00 C ATOM 157 CD1 TYR A 11 -16.564 -1.161 2.612 1.00 0.00 C ATOM 158 CD2 TYR A 11 -15.742 -1.239 0.374 1.00 0.00 C ATOM 159 CE1 TYR A 11 -15.354 -1.639 3.077 1.00 0.00 C ATOM 160 CE2 TYR A 11 -14.529 -1.719 0.832 1.00 0.00 C ATOM 161 CZ TYR A 11 -14.341 -1.915 2.184 1.00 0.00 C ATOM 162 OH TYR A 11 -13.136 -2.390 2.647 1.00 0.00 O ATOM 0 HA TYR A 11 -18.462 1.187 2.162 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -18.913 -1.013 1.178 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -18.151 -0.551 -0.331 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -17.355 -0.945 3.315 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -15.886 -1.084 -0.685 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -15.203 -1.796 4.135 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -13.734 -1.939 0.135 1.00 0.00 H new ATOM 0 HH TYR A 11 -12.451 -2.272 1.956 1.00 0.00 H new ATOM 172 N THR A 12 -16.610 2.687 1.593 1.00 0.00 N ATOM 173 CA THR A 12 -15.427 3.496 1.336 1.00 0.00 C ATOM 174 C THR A 12 -14.256 3.035 2.197 1.00 0.00 C ATOM 175 O THR A 12 -14.339 3.063 3.425 1.00 0.00 O ATOM 176 CB THR A 12 -15.674 4.990 1.619 1.00 0.00 C ATOM 177 OG1 THR A 12 -16.503 5.553 0.594 1.00 0.00 O ATOM 178 CG2 THR A 12 -14.354 5.749 1.693 1.00 0.00 C ATOM 0 H THR A 12 -17.015 2.814 2.521 1.00 0.00 H new ATOM 0 HA THR A 12 -15.193 3.368 0.279 1.00 0.00 H new ATOM 0 HB THR A 12 -16.180 5.080 2.580 1.00 0.00 H new ATOM 0 HG1 THR A 12 -16.657 6.502 0.782 1.00 0.00 H new ATOM 0 HG21 THR A 12 -14.551 6.802 1.894 1.00 0.00 H new ATOM 0 HG22 THR A 12 -13.741 5.335 2.494 1.00 0.00 H new ATOM 0 HG23 THR A 12 -13.825 5.653 0.745 1.00 0.00 H new ATOM 186 N PRO A 13 -13.146 2.603 1.575 1.00 0.00 N ATOM 187 CA PRO A 13 -11.976 2.165 2.294 1.00 0.00 C ATOM 188 C PRO A 13 -10.955 3.285 2.438 1.00 0.00 C ATOM 189 O PRO A 13 -10.306 3.678 1.467 1.00 0.00 O ATOM 190 CB PRO A 13 -11.440 1.050 1.401 1.00 0.00 C ATOM 191 CG PRO A 13 -11.920 1.373 0.014 1.00 0.00 C ATOM 192 CD PRO A 13 -12.937 2.488 0.130 1.00 0.00 C ATOM 0 HA PRO A 13 -12.193 1.847 3.314 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -10.351 1.008 1.439 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.808 0.077 1.726 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -11.086 1.679 -0.618 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -12.367 0.494 -0.451 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -12.564 3.419 -0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -13.862 2.245 -0.392 1.00 0.00 H new ATOM 200 N CYS A 14 -10.840 3.797 3.657 1.00 0.00 N ATOM 201 CA CYS A 14 -9.899 4.869 3.978 1.00 0.00 C ATOM 202 C CYS A 14 -10.374 6.205 3.419 1.00 0.00 C ATOM 203 O CYS A 14 -10.854 6.284 2.287 1.00 0.00 O ATOM 204 CB CYS A 14 -8.500 4.549 3.446 1.00 0.00 C ATOM 205 SG CYS A 14 -7.896 2.893 3.901 1.00 0.00 S ATOM 0 H CYS A 14 -11.395 3.483 4.453 1.00 0.00 H new ATOM 0 HA CYS A 14 -9.851 4.945 5.064 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.507 4.636 2.360 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -7.800 5.296 3.821 1.00 0.00 H new ATOM 210 N SER A 15 -10.231 7.250 4.224 1.00 0.00 N ATOM 211 CA SER A 15 -10.638 8.592 3.826 1.00 0.00 C ATOM 212 C SER A 15 -9.980 9.635 4.721 1.00 0.00 C ATOM 213 O SER A 15 -9.864 9.443 5.932 1.00 0.00 O ATOM 214 CB SER A 15 -12.159 8.732 3.890 1.00 0.00 C ATOM 215 OG SER A 15 -12.641 8.488 5.201 1.00 0.00 O ATOM 0 H SER A 15 -9.834 7.193 5.162 1.00 0.00 H new ATOM 0 HA SER A 15 -10.315 8.757 2.798 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.448 9.734 3.574 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.621 8.032 3.194 1.00 0.00 H new ATOM 0 HG SER A 15 -13.616 8.586 5.215 1.00 0.00 H new ATOM 221 N GLY A 16 -9.557 10.740 4.119 1.00 0.00 N ATOM 222 CA GLY A 16 -8.907 11.794 4.876 1.00 0.00 C ATOM 223 C GLY A 16 -7.439 11.502 5.122 1.00 0.00 C ATOM 224 O GLY A 16 -6.569 12.271 4.713 1.00 0.00 O ATOM 0 H GLY A 16 -9.652 10.925 3.121 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.003 12.737 4.338 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -9.416 11.919 5.832 1.00 0.00 H new ATOM 228 N LEU A 17 -7.168 10.385 5.793 1.00 0.00 N ATOM 229 CA LEU A 17 -5.798 9.984 6.090 1.00 0.00 C ATOM 230 C LEU A 17 -5.065 9.598 4.810 1.00 0.00 C ATOM 231 O LEU A 17 -3.956 10.066 4.553 1.00 0.00 O ATOM 232 CB LEU A 17 -5.791 8.807 7.074 1.00 0.00 C ATOM 233 CG LEU A 17 -6.603 9.023 8.355 1.00 0.00 C ATOM 234 CD1 LEU A 17 -6.549 7.783 9.234 1.00 0.00 C ATOM 235 CD2 LEU A 17 -6.095 10.239 9.119 1.00 0.00 C ATOM 0 H LEU A 17 -7.880 9.743 6.141 1.00 0.00 H new ATOM 0 HA LEU A 17 -5.283 10.829 6.546 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.176 7.925 6.563 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.759 8.590 7.349 1.00 0.00 H new ATOM 0 HG LEU A 17 -7.640 9.205 8.074 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.131 7.953 10.140 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.963 6.934 8.691 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -5.514 7.572 9.502 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -6.686 10.373 10.025 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -5.049 10.089 9.387 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -6.185 11.126 8.492 1.00 0.00 H new ATOM 247 N TYR A 18 -5.693 8.739 4.012 1.00 0.00 N ATOM 248 CA TYR A 18 -5.108 8.296 2.752 1.00 0.00 C ATOM 249 C TYR A 18 -6.094 8.507 1.610 1.00 0.00 C ATOM 250 O TYR A 18 -5.725 8.933 0.515 1.00 0.00 O ATOM 251 CB TYR A 18 -4.710 6.819 2.845 1.00 0.00 C ATOM 252 CG TYR A 18 -3.831 6.503 4.038 1.00 0.00 C ATOM 253 CD1 TYR A 18 -2.510 6.937 4.098 1.00 0.00 C ATOM 254 CD2 TYR A 18 -4.328 5.772 5.111 1.00 0.00 C ATOM 255 CE1 TYR A 18 -1.714 6.652 5.191 1.00 0.00 C ATOM 256 CE2 TYR A 18 -3.536 5.485 6.207 1.00 0.00 C ATOM 257 CZ TYR A 18 -2.230 5.925 6.240 1.00 0.00 C ATOM 258 OH TYR A 18 -1.439 5.639 7.329 1.00 0.00 O ATOM 0 H TYR A 18 -6.607 8.336 4.216 1.00 0.00 H new ATOM 0 HA TYR A 18 -4.214 8.887 2.553 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -5.613 6.210 2.898 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -4.186 6.534 1.932 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.100 7.506 3.277 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -5.350 5.423 5.088 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -0.691 6.998 5.222 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -3.939 4.919 7.034 1.00 0.00 H new ATOM 0 HH TYR A 18 -2.000 5.556 8.128 1.00 0.00 H new ATOM 268 N GLY A 19 -7.356 8.205 1.891 1.00 0.00 N ATOM 269 CA GLY A 19 -8.420 8.380 0.916 1.00 0.00 C ATOM 270 C GLY A 19 -8.233 7.585 -0.365 1.00 0.00 C ATOM 271 O GLY A 19 -9.058 7.682 -1.274 1.00 0.00 O ATOM 0 H GLY A 19 -7.666 7.837 2.790 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.367 8.092 1.373 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.496 9.438 0.665 1.00 0.00 H new ATOM 275 N THR A 20 -7.164 6.798 -0.453 1.00 0.00 N ATOM 276 CA THR A 20 -6.911 6.011 -1.654 1.00 0.00 C ATOM 277 C THR A 20 -6.622 4.549 -1.326 1.00 0.00 C ATOM 278 O THR A 20 -5.700 4.243 -0.570 1.00 0.00 O ATOM 279 CB THR A 20 -5.735 6.599 -2.466 1.00 0.00 C ATOM 280 OG1 THR A 20 -6.053 7.931 -2.886 1.00 0.00 O ATOM 281 CG2 THR A 20 -5.434 5.741 -3.687 1.00 0.00 C ATOM 0 H THR A 20 -6.467 6.689 0.284 1.00 0.00 H new ATOM 0 HA THR A 20 -7.820 6.055 -2.254 1.00 0.00 H new ATOM 0 HB THR A 20 -4.853 6.615 -1.826 1.00 0.00 H new ATOM 0 HG1 THR A 20 -5.304 8.300 -3.399 1.00 0.00 H new ATOM 0 HG21 THR A 20 -4.603 6.176 -4.242 1.00 0.00 H new ATOM 0 HG22 THR A 20 -5.169 4.733 -3.367 1.00 0.00 H new ATOM 0 HG23 THR A 20 -6.315 5.698 -4.328 1.00 0.00 H new ATOM 289 N ALA A 21 -7.430 3.649 -1.890 1.00 0.00 N ATOM 290 CA ALA A 21 -7.250 2.210 -1.670 1.00 0.00 C ATOM 291 C ALA A 21 -6.546 1.555 -2.860 1.00 0.00 C ATOM 292 O ALA A 21 -6.791 1.925 -4.009 1.00 0.00 O ATOM 293 CB ALA A 21 -8.597 1.548 -1.427 1.00 0.00 C ATOM 0 H ALA A 21 -8.212 3.888 -2.500 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.621 2.075 -0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -8.453 0.480 -1.265 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.066 1.989 -0.547 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.239 1.700 -2.295 1.00 0.00 H new ATOM 299 N GLN A 22 -5.670 0.578 -2.589 1.00 0.00 N ATOM 300 CA GLN A 22 -4.949 -0.112 -3.656 1.00 0.00 C ATOM 301 C GLN A 22 -4.183 -1.315 -3.111 1.00 0.00 C ATOM 302 O GLN A 22 -4.231 -1.602 -1.917 1.00 0.00 O ATOM 303 CB GLN A 22 -3.989 0.843 -4.373 1.00 0.00 C ATOM 304 CG GLN A 22 -2.977 1.510 -3.459 1.00 0.00 C ATOM 305 CD GLN A 22 -3.333 2.947 -3.143 1.00 0.00 C ATOM 306 OE1 GLN A 22 -4.023 3.226 -2.166 1.00 0.00 O ATOM 307 NE2 GLN A 22 -2.859 3.868 -3.974 1.00 0.00 N ATOM 0 H GLN A 22 -5.448 0.253 -1.648 1.00 0.00 H new ATOM 0 HA GLN A 22 -5.686 -0.469 -4.375 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -3.455 0.291 -5.146 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.571 1.615 -4.877 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -2.905 0.945 -2.530 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -1.994 1.478 -3.928 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.290 3.589 -4.773 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.064 4.854 -3.813 1.00 0.00 H new ATOM 316 N CYS A 23 -3.478 -2.017 -3.995 1.00 0.00 N ATOM 317 CA CYS A 23 -2.712 -3.196 -3.602 1.00 0.00 C ATOM 318 C CYS A 23 -1.220 -2.879 -3.504 1.00 0.00 C ATOM 319 O CYS A 23 -0.605 -2.466 -4.486 1.00 0.00 O ATOM 320 CB CYS A 23 -2.930 -4.324 -4.615 1.00 0.00 C ATOM 321 SG CYS A 23 -4.681 -4.656 -5.002 1.00 0.00 S ATOM 0 H CYS A 23 -3.422 -1.790 -4.988 1.00 0.00 H new ATOM 0 HA CYS A 23 -3.063 -3.512 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.407 -4.074 -5.538 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -2.476 -5.236 -4.229 1.00 0.00 H new ATOM 326 N CYS A 24 -0.641 -3.086 -2.319 1.00 0.00 N ATOM 327 CA CYS A 24 0.790 -2.822 -2.109 1.00 0.00 C ATOM 328 C CYS A 24 1.595 -4.112 -2.219 1.00 0.00 C ATOM 329 O CYS A 24 1.513 -4.981 -1.352 1.00 0.00 O ATOM 330 CB CYS A 24 1.053 -2.183 -0.735 1.00 0.00 C ATOM 331 SG CYS A 24 0.527 -0.444 -0.573 1.00 0.00 S ATOM 0 H CYS A 24 -1.133 -3.432 -1.495 1.00 0.00 H new ATOM 0 HA CYS A 24 1.104 -2.124 -2.885 1.00 0.00 H new ATOM 0 HB2 CYS A 24 0.542 -2.773 0.026 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.120 -2.244 -0.522 1.00 0.00 H new ATOM 336 N ALA A 25 2.375 -4.229 -3.289 1.00 0.00 N ATOM 337 CA ALA A 25 3.199 -5.410 -3.504 1.00 0.00 C ATOM 338 C ALA A 25 4.546 -5.262 -2.809 1.00 0.00 C ATOM 339 O ALA A 25 5.411 -4.513 -3.263 1.00 0.00 O ATOM 340 CB ALA A 25 3.393 -5.662 -4.992 1.00 0.00 C ATOM 0 H ALA A 25 2.453 -3.521 -4.019 1.00 0.00 H new ATOM 0 HA ALA A 25 2.684 -6.268 -3.072 1.00 0.00 H new ATOM 0 HB1 ALA A 25 4.011 -6.548 -5.133 1.00 0.00 H new ATOM 0 HB2 ALA A 25 2.423 -5.817 -5.464 1.00 0.00 H new ATOM 0 HB3 ALA A 25 3.884 -4.801 -5.446 1.00 0.00 H new ATOM 346 N THR A 26 4.719 -5.982 -1.704 1.00 0.00 N ATOM 347 CA THR A 26 5.962 -5.922 -0.947 1.00 0.00 C ATOM 348 C THR A 26 7.119 -6.500 -1.751 1.00 0.00 C ATOM 349 O THR A 26 6.912 -7.255 -2.701 1.00 0.00 O ATOM 350 CB THR A 26 5.864 -6.684 0.388 1.00 0.00 C ATOM 351 OG1 THR A 26 5.590 -8.069 0.144 1.00 0.00 O ATOM 352 CG2 THR A 26 4.780 -6.100 1.286 1.00 0.00 C ATOM 0 H THR A 26 4.016 -6.611 -1.315 1.00 0.00 H new ATOM 0 HA THR A 26 6.143 -4.868 -0.739 1.00 0.00 H new ATOM 0 HB THR A 26 6.821 -6.583 0.899 1.00 0.00 H new ATOM 0 HG1 THR A 26 5.531 -8.546 0.998 1.00 0.00 H new ATOM 0 HG21 THR A 26 4.739 -6.662 2.219 1.00 0.00 H new ATOM 0 HG22 THR A 26 5.009 -5.056 1.501 1.00 0.00 H new ATOM 0 HG23 THR A 26 3.816 -6.164 0.781 1.00 0.00 H new ATOM 360 N ASP A 27 8.335 -6.140 -1.361 1.00 0.00 N ATOM 361 CA ASP A 27 9.533 -6.622 -2.044 1.00 0.00 C ATOM 362 C ASP A 27 9.995 -7.952 -1.452 1.00 0.00 C ATOM 363 O ASP A 27 9.517 -8.370 -0.396 1.00 0.00 O ATOM 364 CB ASP A 27 10.653 -5.586 -1.942 1.00 0.00 C ATOM 365 CG ASP A 27 11.670 -5.725 -3.059 1.00 0.00 C ATOM 366 OD1 ASP A 27 12.553 -6.599 -2.954 1.00 0.00 O ATOM 367 OD2 ASP A 27 11.580 -4.957 -4.041 1.00 0.00 O ATOM 0 H ASP A 27 8.520 -5.516 -0.576 1.00 0.00 H new ATOM 0 HA ASP A 27 9.288 -6.778 -3.095 1.00 0.00 H new ATOM 0 HB2 ASP A 27 10.222 -4.585 -1.968 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.156 -5.691 -0.981 1.00 0.00 H new ATOM 440 N ASP A 33 10.042 -0.773 0.521 1.00 0.00 N ATOM 441 CA ASP A 33 8.841 -0.120 0.017 1.00 0.00 C ATOM 442 C ASP A 33 7.965 -1.122 -0.727 1.00 0.00 C ATOM 443 O ASP A 33 8.441 -2.180 -1.136 1.00 0.00 O ATOM 444 CB ASP A 33 9.221 1.035 -0.913 1.00 0.00 C ATOM 445 CG ASP A 33 10.116 2.056 -0.238 1.00 0.00 C ATOM 446 OD1 ASP A 33 11.332 1.795 -0.122 1.00 0.00 O ATOM 447 OD2 ASP A 33 9.602 3.116 0.175 1.00 0.00 O ATOM 0 HA ASP A 33 8.279 0.276 0.863 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.728 0.637 -1.792 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.314 1.528 -1.264 1.00 0.00 H new ATOM 452 N LEU A 34 6.685 -0.793 -0.901 1.00 0.00 N ATOM 453 CA LEU A 34 5.771 -1.689 -1.605 1.00 0.00 C ATOM 454 C LEU A 34 5.126 -0.969 -2.784 1.00 0.00 C ATOM 455 O LEU A 34 4.579 0.124 -2.631 1.00 0.00 O ATOM 456 CB LEU A 34 4.668 -2.238 -0.683 1.00 0.00 C ATOM 457 CG LEU A 34 4.885 -2.084 0.823 1.00 0.00 C ATOM 458 CD1 LEU A 34 3.645 -2.544 1.584 1.00 0.00 C ATOM 459 CD2 LEU A 34 6.101 -2.884 1.264 1.00 0.00 C ATOM 0 H LEU A 34 6.263 0.074 -0.569 1.00 0.00 H new ATOM 0 HA LEU A 34 6.365 -2.531 -1.961 1.00 0.00 H new ATOM 0 HB2 LEU A 34 3.732 -1.744 -0.943 1.00 0.00 H new ATOM 0 HB3 LEU A 34 4.540 -3.298 -0.901 1.00 0.00 H new ATOM 0 HG LEU A 34 5.061 -1.031 1.045 1.00 0.00 H new ATOM 0 HD11 LEU A 34 3.812 -2.429 2.655 1.00 0.00 H new ATOM 0 HD12 LEU A 34 2.789 -1.940 1.284 1.00 0.00 H new ATOM 0 HD13 LEU A 34 3.447 -3.592 1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 34 6.244 -2.766 2.338 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.947 -3.938 1.032 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.985 -2.522 0.738 1.00 0.00 H new ATOM 471 N ASP A 35 5.193 -1.586 -3.957 1.00 0.00 N ATOM 472 CA ASP A 35 4.610 -1.001 -5.158 1.00 0.00 C ATOM 473 C ASP A 35 3.089 -1.022 -5.074 1.00 0.00 C ATOM 474 O ASP A 35 2.459 -2.043 -5.345 1.00 0.00 O ATOM 475 CB ASP A 35 5.070 -1.780 -6.395 1.00 0.00 C ATOM 476 CG ASP A 35 4.611 -1.149 -7.695 1.00 0.00 C ATOM 477 OD1 ASP A 35 3.386 -0.981 -7.877 1.00 0.00 O ATOM 478 OD2 ASP A 35 5.476 -0.831 -8.537 1.00 0.00 O ATOM 0 H ASP A 35 5.644 -2.489 -4.102 1.00 0.00 H new ATOM 0 HA ASP A 35 4.944 0.033 -5.239 1.00 0.00 H new ATOM 0 HB2 ASP A 35 6.158 -1.845 -6.393 1.00 0.00 H new ATOM 0 HB3 ASP A 35 4.690 -2.800 -6.338 1.00 0.00 H new ATOM 483 N CYS A 36 2.497 0.110 -4.699 1.00 0.00 N ATOM 484 CA CYS A 36 1.047 0.196 -4.589 1.00 0.00 C ATOM 485 C CYS A 36 0.448 0.920 -5.788 1.00 0.00 C ATOM 486 O CYS A 36 0.677 2.113 -5.986 1.00 0.00 O ATOM 487 CB CYS A 36 0.642 0.895 -3.292 1.00 0.00 C ATOM 488 SG CYS A 36 -0.512 -0.073 -2.269 1.00 0.00 S ATOM 0 H CYS A 36 2.994 0.970 -4.469 1.00 0.00 H new ATOM 0 HA CYS A 36 0.655 -0.821 -4.573 1.00 0.00 H new ATOM 0 HB2 CYS A 36 1.538 1.109 -2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.183 1.853 -3.534 1.00 0.00 H new ATOM 493 N ALA A 37 -0.324 0.185 -6.584 1.00 0.00 N ATOM 494 CA ALA A 37 -0.963 0.749 -7.767 1.00 0.00 C ATOM 495 C ALA A 37 -2.465 0.887 -7.558 1.00 0.00 C ATOM 496 O ALA A 37 -3.139 -0.071 -7.176 1.00 0.00 O ATOM 497 CB ALA A 37 -0.671 -0.112 -8.986 1.00 0.00 C ATOM 0 H ALA A 37 -0.522 -0.804 -6.430 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.552 1.744 -7.937 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.154 0.321 -9.862 1.00 0.00 H new ATOM 0 HB2 ALA A 37 0.406 -0.156 -9.151 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.055 -1.119 -8.821 1.00 0.00 H new ATOM 503 N ASN A 38 -2.985 2.078 -7.831 1.00 0.00 N ATOM 504 CA ASN A 38 -4.413 2.347 -7.654 1.00 0.00 C ATOM 505 C ASN A 38 -5.237 1.614 -8.713 1.00 0.00 C ATOM 506 O ASN A 38 -5.066 1.850 -9.909 1.00 0.00 O ATOM 507 CB ASN A 38 -4.694 3.857 -7.723 1.00 0.00 C ATOM 508 CG ASN A 38 -6.095 4.233 -7.259 1.00 0.00 C ATOM 509 OD1 ASN A 38 -7.059 3.332 -7.432 1.00 0.00 O flip ATOM 510 ND2 ASN A 38 -6.310 5.331 -6.746 1.00 0.00 N flip ATOM 0 H ASN A 38 -2.444 2.872 -8.175 1.00 0.00 H new ATOM 0 HA ASN A 38 -4.704 1.981 -6.669 1.00 0.00 H new ATOM 0 HB2 ASN A 38 -3.963 4.384 -7.110 1.00 0.00 H new ATOM 0 HB3 ASN A 38 -4.555 4.198 -8.749 1.00 0.00 H new ATOM 0 HD21 ASN A 38 -5.547 5.997 -6.629 1.00 0.00 H new ATOM 0 HD22 ASN A 38 -7.251 5.574 -6.438 1.00 0.00 H new ATOM 517 N PRO A 39 -6.142 0.708 -8.285 1.00 0.00 N ATOM 518 CA PRO A 39 -6.999 -0.043 -9.196 1.00 0.00 C ATOM 519 C PRO A 39 -8.298 0.696 -9.521 1.00 0.00 C ATOM 520 O PRO A 39 -9.178 0.807 -8.667 1.00 0.00 O ATOM 521 CB PRO A 39 -7.301 -1.308 -8.397 1.00 0.00 C ATOM 522 CG PRO A 39 -7.306 -0.864 -6.973 1.00 0.00 C ATOM 523 CD PRO A 39 -6.389 0.331 -6.879 1.00 0.00 C ATOM 0 HA PRO A 39 -6.524 -0.218 -10.162 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -8.262 -1.736 -8.682 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -6.546 -2.075 -8.570 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -8.315 -0.602 -6.655 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -6.963 -1.665 -6.318 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -6.853 1.146 -6.323 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -5.461 0.082 -6.364 1.00 0.00 H new ATOM 531 N PRO A 40 -8.443 1.218 -10.755 1.00 0.00 N ATOM 532 CA PRO A 40 -9.653 1.933 -11.159 1.00 0.00 C ATOM 533 C PRO A 40 -10.832 0.984 -11.344 1.00 0.00 C ATOM 534 O PRO A 40 -10.876 0.218 -12.307 1.00 0.00 O ATOM 535 CB PRO A 40 -9.275 2.581 -12.501 1.00 0.00 C ATOM 536 CG PRO A 40 -7.801 2.381 -12.650 1.00 0.00 C ATOM 537 CD PRO A 40 -7.460 1.162 -11.844 1.00 0.00 C ATOM 0 HA PRO A 40 -9.968 2.656 -10.406 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.818 2.118 -13.325 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -9.528 3.641 -12.508 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -7.531 2.243 -13.697 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -7.252 3.251 -12.291 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.555 0.248 -12.430 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -6.437 1.196 -11.470 1.00 0.00 H new ATOM 545 N ALA A 41 -11.788 1.051 -10.421 1.00 0.00 N ATOM 546 CA ALA A 41 -12.970 0.197 -10.469 1.00 0.00 C ATOM 547 C ALA A 41 -13.895 0.482 -9.293 1.00 0.00 C ATOM 548 O ALA A 41 -13.578 1.291 -8.421 1.00 0.00 O ATOM 549 CB ALA A 41 -12.566 -1.272 -10.468 1.00 0.00 C ATOM 0 H ALA A 41 -11.766 1.691 -9.627 1.00 0.00 H new ATOM 0 HA ALA A 41 -13.506 0.417 -11.392 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -13.460 -1.895 -10.504 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -11.944 -1.479 -11.339 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -12.005 -1.494 -9.560 1.00 0.00 H new ATOM 555 N THR A 42 -15.042 -0.188 -9.278 1.00 0.00 N ATOM 556 CA THR A 42 -16.017 -0.014 -8.211 1.00 0.00 C ATOM 557 C THR A 42 -15.916 -1.135 -7.179 1.00 0.00 C ATOM 558 O THR A 42 -16.572 -2.171 -7.302 1.00 0.00 O ATOM 559 CB THR A 42 -17.451 0.043 -8.773 1.00 0.00 C ATOM 560 OG1 THR A 42 -18.402 -0.019 -7.704 1.00 0.00 O ATOM 561 CG2 THR A 42 -17.702 -1.096 -9.752 1.00 0.00 C ATOM 0 H THR A 42 -15.319 -0.858 -9.995 1.00 0.00 H new ATOM 0 HA THR A 42 -15.791 0.933 -7.722 1.00 0.00 H new ATOM 0 HB THR A 42 -17.567 0.987 -9.306 1.00 0.00 H new ATOM 0 HG1 THR A 42 -19.310 0.019 -8.071 1.00 0.00 H new ATOM 0 HG21 THR A 42 -18.721 -1.031 -10.132 1.00 0.00 H new ATOM 0 HG22 THR A 42 -16.999 -1.024 -10.582 1.00 0.00 H new ATOM 0 HG23 THR A 42 -17.565 -2.050 -9.243 1.00 0.00 H new ATOM 569 N LEU A 43 -15.085 -0.922 -6.161 1.00 0.00 N ATOM 570 CA LEU A 43 -14.899 -1.910 -5.103 1.00 0.00 C ATOM 571 C LEU A 43 -16.233 -2.217 -4.425 1.00 0.00 C ATOM 572 O LEU A 43 -16.684 -1.470 -3.555 1.00 0.00 O ATOM 573 CB LEU A 43 -13.889 -1.393 -4.069 1.00 0.00 C ATOM 574 CG LEU A 43 -12.661 -0.686 -4.656 1.00 0.00 C ATOM 575 CD1 LEU A 43 -11.895 0.040 -3.562 1.00 0.00 C ATOM 576 CD2 LEU A 43 -11.751 -1.678 -5.368 1.00 0.00 C ATOM 0 H LEU A 43 -14.530 -0.074 -6.047 1.00 0.00 H new ATOM 0 HA LEU A 43 -14.512 -2.828 -5.546 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -14.400 -0.703 -3.398 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -13.550 -2.233 -3.463 1.00 0.00 H new ATOM 0 HG LEU A 43 -13.007 0.045 -5.387 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -11.026 0.537 -3.994 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -12.543 0.782 -3.096 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -11.566 -0.678 -2.811 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -10.888 -1.152 -5.775 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -11.414 -2.435 -4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -12.299 -2.158 -6.179 1.00 0.00 H new ATOM 588 N ALA A 44 -16.859 -3.318 -4.835 1.00 0.00 N ATOM 589 CA ALA A 44 -18.147 -3.728 -4.283 1.00 0.00 C ATOM 590 C ALA A 44 -18.117 -3.770 -2.758 1.00 0.00 C ATOM 591 O ALA A 44 -19.057 -3.328 -2.099 1.00 0.00 O ATOM 592 CB ALA A 44 -18.552 -5.084 -4.842 1.00 0.00 C ATOM 0 H ALA A 44 -16.492 -3.945 -5.551 1.00 0.00 H new ATOM 0 HA ALA A 44 -18.888 -2.985 -4.579 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -19.514 -5.378 -4.422 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -18.634 -5.021 -5.927 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -17.799 -5.826 -4.578 1.00 0.00 H new ATOM 598 N ASN A 45 -17.035 -4.304 -2.205 1.00 0.00 N ATOM 599 CA ASN A 45 -16.883 -4.397 -0.757 1.00 0.00 C ATOM 600 C ASN A 45 -15.435 -4.683 -0.380 1.00 0.00 C ATOM 601 O ASN A 45 -14.536 -4.582 -1.215 1.00 0.00 O ATOM 602 CB ASN A 45 -17.811 -5.476 -0.182 1.00 0.00 C ATOM 603 CG ASN A 45 -17.775 -6.774 -0.970 1.00 0.00 C ATOM 604 OD1 ASN A 45 -16.596 -7.156 -1.445 1.00 0.00 O flip ATOM 605 ND2 ASN A 45 -18.800 -7.433 -1.139 1.00 0.00 N flip ATOM 0 H ASN A 45 -16.250 -4.679 -2.737 1.00 0.00 H new ATOM 0 HA ASN A 45 -17.164 -3.436 -0.326 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -17.528 -5.677 0.851 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -18.833 -5.097 -0.165 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -19.687 -7.104 -0.757 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -18.763 -8.309 -1.661 1.00 0.00 H new ATOM 612 N ALA A 46 -15.213 -5.038 0.880 1.00 0.00 N ATOM 613 CA ALA A 46 -13.870 -5.326 1.362 1.00 0.00 C ATOM 614 C ALA A 46 -13.322 -6.612 0.760 1.00 0.00 C ATOM 615 O ALA A 46 -12.256 -6.611 0.152 1.00 0.00 O ATOM 616 CB ALA A 46 -13.864 -5.404 2.879 1.00 0.00 C ATOM 0 H ALA A 46 -15.945 -5.133 1.584 1.00 0.00 H new ATOM 0 HA ALA A 46 -13.219 -4.512 1.045 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -12.854 -5.620 3.228 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -14.196 -4.452 3.294 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -14.538 -6.196 3.205 1.00 0.00 H new ATOM 622 N THR A 47 -14.055 -7.703 0.934 1.00 0.00 N ATOM 623 CA THR A 47 -13.641 -9.000 0.410 1.00 0.00 C ATOM 624 C THR A 47 -13.340 -8.929 -1.087 1.00 0.00 C ATOM 625 O THR A 47 -12.653 -9.794 -1.633 1.00 0.00 O ATOM 626 CB THR A 47 -14.723 -10.071 0.661 1.00 0.00 C ATOM 627 OG1 THR A 47 -15.017 -10.150 2.062 1.00 0.00 O ATOM 628 CG2 THR A 47 -14.271 -11.434 0.159 1.00 0.00 C ATOM 0 H THR A 47 -14.943 -7.717 1.436 1.00 0.00 H new ATOM 0 HA THR A 47 -12.730 -9.279 0.939 1.00 0.00 H new ATOM 0 HB THR A 47 -15.620 -9.781 0.113 1.00 0.00 H new ATOM 0 HG1 THR A 47 -15.706 -10.830 2.214 1.00 0.00 H new ATOM 0 HG21 THR A 47 -15.053 -12.169 0.349 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.075 -11.381 -0.912 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.360 -11.730 0.680 1.00 0.00 H new ATOM 636 N HIS A 48 -13.845 -7.889 -1.746 1.00 0.00 N ATOM 637 CA HIS A 48 -13.644 -7.726 -3.181 1.00 0.00 C ATOM 638 C HIS A 48 -12.239 -7.236 -3.506 1.00 0.00 C ATOM 639 O HIS A 48 -11.528 -7.872 -4.286 1.00 0.00 O ATOM 640 CB HIS A 48 -14.685 -6.769 -3.767 1.00 0.00 C ATOM 641 CG HIS A 48 -14.581 -6.603 -5.255 1.00 0.00 C ATOM 642 ND1 HIS A 48 -15.303 -7.370 -6.146 1.00 0.00 N ATOM 643 CD2 HIS A 48 -13.841 -5.752 -6.009 1.00 0.00 C ATOM 644 CE1 HIS A 48 -15.010 -7.001 -7.380 1.00 0.00 C ATOM 645 NE2 HIS A 48 -14.127 -6.022 -7.325 1.00 0.00 N ATOM 0 H HIS A 48 -14.395 -7.149 -1.309 1.00 0.00 H new ATOM 0 HA HIS A 48 -13.767 -8.708 -3.637 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -15.682 -7.135 -3.520 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -14.577 -5.794 -3.293 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -13.155 -5.002 -5.643 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -15.423 -7.428 -8.282 1.00 0.00 H new ATOM 0 HE2 HIS A 48 -13.722 -5.543 -8.130 1.00 0.00 H new ATOM 654 N PHE A 49 -11.827 -6.114 -2.919 1.00 0.00 N ATOM 655 CA PHE A 49 -10.494 -5.597 -3.197 1.00 0.00 C ATOM 656 C PHE A 49 -9.462 -6.320 -2.343 1.00 0.00 C ATOM 657 O PHE A 49 -8.265 -6.265 -2.616 1.00 0.00 O ATOM 658 CB PHE A 49 -10.418 -4.066 -3.073 1.00 0.00 C ATOM 659 CG PHE A 49 -10.329 -3.497 -1.687 1.00 0.00 C ATOM 660 CD1 PHE A 49 -11.188 -3.901 -0.683 1.00 0.00 C ATOM 661 CD2 PHE A 49 -9.394 -2.513 -1.411 1.00 0.00 C ATOM 662 CE1 PHE A 49 -11.113 -3.333 0.576 1.00 0.00 C ATOM 663 CE2 PHE A 49 -9.312 -1.948 -0.156 1.00 0.00 C ATOM 664 CZ PHE A 49 -10.171 -2.357 0.838 1.00 0.00 C ATOM 0 H PHE A 49 -12.381 -5.560 -2.266 1.00 0.00 H new ATOM 0 HA PHE A 49 -10.259 -5.805 -4.241 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -9.550 -3.724 -3.636 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -11.299 -3.643 -3.557 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -11.924 -4.666 -0.883 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -8.721 -2.184 -2.189 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -11.791 -3.652 1.354 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -8.575 -1.185 0.047 1.00 0.00 H new ATOM 0 HZ PHE A 49 -10.109 -1.916 1.822 1.00 0.00 H new ATOM 674 N GLU A 50 -9.937 -6.989 -1.296 1.00 0.00 N ATOM 675 CA GLU A 50 -9.057 -7.772 -0.439 1.00 0.00 C ATOM 676 C GLU A 50 -8.533 -8.966 -1.230 1.00 0.00 C ATOM 677 O GLU A 50 -7.373 -9.354 -1.097 1.00 0.00 O ATOM 678 CB GLU A 50 -9.805 -8.271 0.805 1.00 0.00 C ATOM 679 CG GLU A 50 -9.429 -7.561 2.097 1.00 0.00 C ATOM 680 CD GLU A 50 -7.941 -7.626 2.389 1.00 0.00 C ATOM 681 OE1 GLU A 50 -7.187 -6.816 1.815 1.00 0.00 O ATOM 682 OE2 GLU A 50 -7.532 -8.490 3.193 1.00 0.00 O ATOM 0 H GLU A 50 -10.920 -7.004 -1.023 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.230 -7.141 -0.111 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -10.876 -8.154 0.640 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.615 -9.338 0.923 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.738 -6.517 2.037 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.978 -8.008 2.926 1.00 0.00 H new ATOM 689 N SER A 51 -9.408 -9.543 -2.055 1.00 0.00 N ATOM 690 CA SER A 51 -9.044 -10.689 -2.879 1.00 0.00 C ATOM 691 C SER A 51 -8.321 -10.254 -4.153 1.00 0.00 C ATOM 692 O SER A 51 -7.428 -10.952 -4.632 1.00 0.00 O ATOM 693 CB SER A 51 -10.290 -11.497 -3.244 1.00 0.00 C ATOM 694 OG SER A 51 -9.955 -12.619 -4.043 1.00 0.00 O ATOM 0 H SER A 51 -10.373 -9.233 -2.168 1.00 0.00 H new ATOM 0 HA SER A 51 -8.365 -11.312 -2.297 1.00 0.00 H new ATOM 0 HB2 SER A 51 -10.790 -11.831 -2.335 1.00 0.00 H new ATOM 0 HB3 SER A 51 -10.995 -10.862 -3.781 1.00 0.00 H new ATOM 0 HG SER A 51 -10.769 -13.120 -4.261 1.00 0.00 H new ATOM 700 N THR A 52 -8.710 -9.103 -4.702 1.00 0.00 N ATOM 701 CA THR A 52 -8.088 -8.599 -5.925 1.00 0.00 C ATOM 702 C THR A 52 -6.590 -8.393 -5.725 1.00 0.00 C ATOM 703 O THR A 52 -5.807 -8.496 -6.670 1.00 0.00 O ATOM 704 CB THR A 52 -8.742 -7.283 -6.413 1.00 0.00 C ATOM 705 OG1 THR A 52 -8.612 -7.177 -7.835 1.00 0.00 O ATOM 706 CG2 THR A 52 -8.111 -6.058 -5.761 1.00 0.00 C ATOM 0 H THR A 52 -9.446 -8.507 -4.323 1.00 0.00 H new ATOM 0 HA THR A 52 -8.246 -9.354 -6.695 1.00 0.00 H new ATOM 0 HB THR A 52 -9.794 -7.314 -6.129 1.00 0.00 H new ATOM 0 HG1 THR A 52 -9.028 -6.344 -8.140 1.00 0.00 H new ATOM 0 HG21 THR A 52 -8.599 -5.157 -6.131 1.00 0.00 H new ATOM 0 HG22 THR A 52 -8.232 -6.118 -4.679 1.00 0.00 H new ATOM 0 HG23 THR A 52 -7.049 -6.022 -6.005 1.00 0.00 H new ATOM 714 N CYS A 53 -6.199 -8.103 -4.487 1.00 0.00 N ATOM 715 CA CYS A 53 -4.793 -7.897 -4.155 1.00 0.00 C ATOM 716 C CYS A 53 -4.127 -9.227 -3.807 1.00 0.00 C ATOM 717 O CYS A 53 -3.042 -9.540 -4.300 1.00 0.00 O ATOM 718 CB CYS A 53 -4.656 -6.924 -2.982 1.00 0.00 C ATOM 719 SG CYS A 53 -5.460 -5.311 -3.246 1.00 0.00 S ATOM 0 H CYS A 53 -6.837 -8.005 -3.697 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.296 -7.470 -5.026 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.080 -7.386 -2.091 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -3.597 -6.760 -2.783 1.00 0.00 H new ATOM 724 N ALA A 54 -4.788 -10.004 -2.950 1.00 0.00 N ATOM 725 CA ALA A 54 -4.277 -11.304 -2.528 1.00 0.00 C ATOM 726 C ALA A 54 -4.110 -12.256 -3.710 1.00 0.00 C ATOM 727 O ALA A 54 -3.462 -13.296 -3.588 1.00 0.00 O ATOM 728 CB ALA A 54 -5.204 -11.916 -1.490 1.00 0.00 C ATOM 0 H ALA A 54 -5.684 -9.752 -2.533 1.00 0.00 H new ATOM 0 HA ALA A 54 -3.292 -11.148 -2.087 1.00 0.00 H new ATOM 0 HB1 ALA A 54 -4.814 -12.886 -1.181 1.00 0.00 H new ATOM 0 HB2 ALA A 54 -5.266 -11.257 -0.624 1.00 0.00 H new ATOM 0 HB3 ALA A 54 -6.197 -12.044 -1.920 1.00 0.00 H new ATOM 734 N ALA A 55 -4.703 -11.899 -4.848 1.00 0.00 N ATOM 735 CA ALA A 55 -4.617 -12.726 -6.049 1.00 0.00 C ATOM 736 C ALA A 55 -3.173 -13.115 -6.337 1.00 0.00 C ATOM 737 O ALA A 55 -2.866 -14.287 -6.559 1.00 0.00 O ATOM 738 CB ALA A 55 -5.214 -11.993 -7.241 1.00 0.00 C ATOM 0 H ALA A 55 -5.247 -11.044 -4.963 1.00 0.00 H new ATOM 0 HA ALA A 55 -5.189 -13.638 -5.876 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.142 -12.622 -8.128 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -6.261 -11.765 -7.041 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -4.667 -11.065 -7.409 1.00 0.00 H new ATOM 744 N ILE A 56 -2.291 -12.122 -6.334 1.00 0.00 N ATOM 745 CA ILE A 56 -0.872 -12.358 -6.582 1.00 0.00 C ATOM 746 C ILE A 56 -0.123 -12.565 -5.269 1.00 0.00 C ATOM 747 O ILE A 56 1.061 -12.905 -5.261 1.00 0.00 O ATOM 748 CB ILE A 56 -0.230 -11.190 -7.356 1.00 0.00 C ATOM 749 CG1 ILE A 56 -0.433 -9.878 -6.592 1.00 0.00 C ATOM 750 CG2 ILE A 56 -0.819 -11.099 -8.759 1.00 0.00 C ATOM 751 CD1 ILE A 56 0.206 -8.677 -7.259 1.00 0.00 C ATOM 0 H ILE A 56 -2.533 -11.146 -6.163 1.00 0.00 H new ATOM 0 HA ILE A 56 -0.798 -13.260 -7.190 1.00 0.00 H new ATOM 0 HB ILE A 56 0.841 -11.371 -7.448 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -1.502 -9.695 -6.481 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -0.022 -9.986 -5.588 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -0.357 -10.270 -9.295 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -0.628 -12.029 -9.295 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -1.894 -10.933 -8.692 1.00 0.00 H new ATOM 0 HD11 ILE A 56 0.020 -7.786 -6.660 1.00 0.00 H new ATOM 0 HD12 ILE A 56 1.281 -8.838 -7.346 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -0.222 -8.542 -8.252 1.00 0.00 H new ATOM 763 N GLY A 57 -0.827 -12.353 -4.160 1.00 0.00 N ATOM 764 CA GLY A 57 -0.231 -12.523 -2.845 1.00 0.00 C ATOM 765 C GLY A 57 -0.043 -11.204 -2.119 1.00 0.00 C ATOM 766 O GLY A 57 0.806 -11.093 -1.234 1.00 0.00 O ATOM 0 H GLY A 57 -1.805 -12.065 -4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -0.863 -13.178 -2.245 1.00 0.00 H new ATOM 0 HA3 GLY A 57 0.734 -13.018 -2.948 1.00 0.00 H new ATOM 770 N GLN A 58 -0.836 -10.202 -2.494 1.00 0.00 N ATOM 771 CA GLN A 58 -0.748 -8.883 -1.873 1.00 0.00 C ATOM 772 C GLN A 58 -1.906 -8.648 -0.906 1.00 0.00 C ATOM 773 O GLN A 58 -2.625 -9.579 -0.544 1.00 0.00 O ATOM 774 CB GLN A 58 -0.735 -7.786 -2.945 1.00 0.00 C ATOM 775 CG GLN A 58 0.541 -7.735 -3.777 1.00 0.00 C ATOM 776 CD GLN A 58 1.632 -8.646 -3.249 1.00 0.00 C ATOM 777 OE1 GLN A 58 1.717 -9.848 -3.802 1.00 0.00 O flip ATOM 778 NE2 GLN A 58 2.399 -8.268 -2.364 1.00 0.00 N flip ATOM 0 H GLN A 58 -1.545 -10.279 -3.223 1.00 0.00 H new ATOM 0 HA GLN A 58 0.184 -8.844 -1.309 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -1.584 -7.937 -3.612 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -0.878 -6.820 -2.461 1.00 0.00 H new ATOM 0 HG2 GLN A 58 0.309 -8.014 -4.805 1.00 0.00 H new ATOM 0 HG3 GLN A 58 0.911 -6.710 -3.801 1.00 0.00 H new ATOM 0 HE21 GLN A 58 2.298 -7.334 -1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.136 -8.888 -2.029 1.00 0.00 H new ATOM 787 N ARG A 59 -2.075 -7.395 -0.490 1.00 0.00 N ATOM 788 CA ARG A 59 -3.139 -7.027 0.438 1.00 0.00 C ATOM 789 C ARG A 59 -3.601 -5.594 0.201 1.00 0.00 C ATOM 790 O ARG A 59 -2.854 -4.763 -0.318 1.00 0.00 O ATOM 791 CB ARG A 59 -2.659 -7.181 1.884 1.00 0.00 C ATOM 792 CG ARG A 59 -1.618 -6.151 2.291 1.00 0.00 C ATOM 793 CD ARG A 59 -0.259 -6.449 1.675 1.00 0.00 C ATOM 794 NE ARG A 59 0.209 -7.792 2.004 1.00 0.00 N ATOM 795 CZ ARG A 59 1.179 -8.419 1.346 1.00 0.00 C ATOM 796 NH1 ARG A 59 1.780 -7.829 0.322 1.00 0.00 N ATOM 797 NH2 ARG A 59 1.546 -9.640 1.709 1.00 0.00 N ATOM 0 H ARG A 59 -1.486 -6.616 -0.783 1.00 0.00 H new ATOM 0 HA ARG A 59 -3.982 -7.696 0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -3.516 -7.103 2.553 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -2.241 -8.179 2.015 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -1.948 -5.159 1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -1.529 -6.133 3.377 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -0.321 -6.342 0.592 1.00 0.00 H new ATOM 0 HD3 ARG A 59 0.467 -5.716 2.027 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.234 -8.277 2.784 1.00 0.00 H new ATOM 0 HH11 ARG A 59 1.498 -6.891 0.037 1.00 0.00 H new ATOM 0 HH12 ARG A 59 2.524 -8.313 -0.181 1.00 0.00 H new ATOM 0 HH21 ARG A 59 1.084 -10.099 2.494 1.00 0.00 H new ATOM 0 HH22 ARG A 59 2.290 -10.120 1.203 1.00 0.00 H new ATOM 811 N ALA A 60 -4.838 -5.318 0.591 1.00 0.00 N ATOM 812 CA ALA A 60 -5.416 -3.987 0.437 1.00 0.00 C ATOM 813 C ALA A 60 -4.786 -3.003 1.419 1.00 0.00 C ATOM 814 O ALA A 60 -4.772 -3.243 2.627 1.00 0.00 O ATOM 815 CB ALA A 60 -6.925 -4.044 0.634 1.00 0.00 C ATOM 0 H ALA A 60 -5.464 -6.000 1.018 1.00 0.00 H new ATOM 0 HA ALA A 60 -5.207 -3.636 -0.574 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -7.345 -3.045 0.517 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -7.364 -4.712 -0.108 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -7.148 -4.416 1.634 1.00 0.00 H new ATOM 821 N ARG A 61 -4.265 -1.895 0.896 1.00 0.00 N ATOM 822 CA ARG A 61 -3.626 -0.879 1.727 1.00 0.00 C ATOM 823 C ARG A 61 -4.136 0.517 1.373 1.00 0.00 C ATOM 824 O ARG A 61 -5.001 0.675 0.510 1.00 0.00 O ATOM 825 CB ARG A 61 -2.110 -0.928 1.545 1.00 0.00 C ATOM 826 CG ARG A 61 -1.505 -2.297 1.816 1.00 0.00 C ATOM 827 CD ARG A 61 -1.304 -2.546 3.299 1.00 0.00 C ATOM 828 NE ARG A 61 -0.055 -1.967 3.793 1.00 0.00 N ATOM 829 CZ ARG A 61 0.435 -2.195 5.009 1.00 0.00 C ATOM 830 NH1 ARG A 61 -0.224 -2.966 5.864 1.00 0.00 N ATOM 831 NH2 ARG A 61 1.589 -1.651 5.371 1.00 0.00 N ATOM 0 H ARG A 61 -4.273 -1.679 -0.101 1.00 0.00 H new ATOM 0 HA ARG A 61 -3.876 -1.089 2.767 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -1.866 -0.628 0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -1.649 -0.199 2.211 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -2.155 -3.069 1.404 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -0.547 -2.378 1.302 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -2.142 -2.124 3.853 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -1.305 -3.619 3.489 1.00 0.00 H new ATOM 0 HE ARG A 61 0.470 -1.354 3.170 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -1.112 -3.388 5.591 1.00 0.00 H new ATOM 0 HH12 ARG A 61 0.157 -3.137 6.795 1.00 0.00 H new ATOM 0 HH21 ARG A 61 2.101 -1.058 4.717 1.00 0.00 H new ATOM 0 HH22 ARG A 61 1.965 -1.825 6.303 1.00 0.00 H new ATOM 845 N CYS A 62 -3.589 1.525 2.048 1.00 0.00 N ATOM 846 CA CYS A 62 -3.968 2.917 1.811 1.00 0.00 C ATOM 847 C CYS A 62 -2.780 3.839 2.096 1.00 0.00 C ATOM 848 O CYS A 62 -2.273 3.862 3.216 1.00 0.00 O ATOM 849 CB CYS A 62 -5.150 3.304 2.700 1.00 0.00 C ATOM 850 SG CYS A 62 -6.682 2.380 2.360 1.00 0.00 S ATOM 0 H CYS A 62 -2.877 1.403 2.768 1.00 0.00 H new ATOM 0 HA CYS A 62 -4.262 3.025 0.767 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -4.871 3.150 3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -5.348 4.369 2.577 1.00 0.00 H new ATOM 855 N CYS A 63 -2.345 4.611 1.095 1.00 0.00 N ATOM 856 CA CYS A 63 -1.200 5.501 1.270 1.00 0.00 C ATOM 857 C CYS A 63 -1.567 6.953 0.988 1.00 0.00 C ATOM 858 O CYS A 63 -2.651 7.246 0.481 1.00 0.00 O ATOM 859 CB CYS A 63 -0.058 5.066 0.354 1.00 0.00 C ATOM 860 SG CYS A 63 0.009 3.271 0.054 1.00 0.00 S ATOM 0 H CYS A 63 -2.765 4.636 0.166 1.00 0.00 H new ATOM 0 HA CYS A 63 -0.882 5.434 2.310 1.00 0.00 H new ATOM 0 HB2 CYS A 63 -0.157 5.580 -0.602 1.00 0.00 H new ATOM 0 HB3 CYS A 63 0.887 5.386 0.792 1.00 0.00 H new ATOM 865 N LYS A 64 -0.650 7.860 1.322 1.00 0.00 N ATOM 866 CA LYS A 64 -0.874 9.289 1.118 1.00 0.00 C ATOM 867 C LYS A 64 -0.210 9.774 -0.176 1.00 0.00 C ATOM 868 O LYS A 64 0.277 8.967 -0.968 1.00 0.00 O ATOM 869 CB LYS A 64 -0.360 10.080 2.337 1.00 0.00 C ATOM 870 CG LYS A 64 1.032 10.687 2.177 1.00 0.00 C ATOM 871 CD LYS A 64 2.106 9.627 1.997 1.00 0.00 C ATOM 872 CE LYS A 64 2.570 9.070 3.332 1.00 0.00 C ATOM 873 NZ LYS A 64 4.038 8.819 3.342 1.00 0.00 N ATOM 0 H LYS A 64 0.254 7.630 1.735 1.00 0.00 H new ATOM 0 HA LYS A 64 -1.945 9.462 1.017 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -1.066 10.882 2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.353 9.418 3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 64 1.037 11.356 1.317 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.265 11.292 3.053 1.00 0.00 H new ATOM 0 HD2 LYS A 64 1.719 8.817 1.379 1.00 0.00 H new ATOM 0 HD3 LYS A 64 2.956 10.055 1.466 1.00 0.00 H new ATOM 0 HE2 LYS A 64 2.315 9.770 4.127 1.00 0.00 H new ATOM 0 HE3 LYS A 64 2.040 8.141 3.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 4.293 8.286 4.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 4.302 8.269 2.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 4.545 9.727 3.336 1.00 0.00 H new ATOM 1021 N LEU A 75 2.401 4.828 -7.244 1.00 0.00 N ATOM 1022 CA LEU A 75 3.398 5.591 -6.502 1.00 0.00 C ATOM 1023 C LEU A 75 4.347 4.666 -5.747 1.00 0.00 C ATOM 1024 O LEU A 75 3.972 3.566 -5.344 1.00 0.00 O ATOM 1025 CB LEU A 75 2.719 6.539 -5.508 1.00 0.00 C ATOM 1026 CG LEU A 75 1.537 7.337 -6.066 1.00 0.00 C ATOM 1027 CD1 LEU A 75 0.741 7.970 -4.935 1.00 0.00 C ATOM 1028 CD2 LEU A 75 2.025 8.404 -7.034 1.00 0.00 C ATOM 0 HA LEU A 75 3.972 6.172 -7.224 1.00 0.00 H new ATOM 0 HB2 LEU A 75 2.372 5.956 -4.655 1.00 0.00 H new ATOM 0 HB3 LEU A 75 3.465 7.240 -5.133 1.00 0.00 H new ATOM 0 HG LEU A 75 0.884 6.652 -6.607 1.00 0.00 H new ATOM 0 HD11 LEU A 75 -0.095 8.533 -5.349 1.00 0.00 H new ATOM 0 HD12 LEU A 75 0.361 7.189 -4.276 1.00 0.00 H new ATOM 0 HD13 LEU A 75 1.386 8.642 -4.368 1.00 0.00 H new ATOM 0 HD21 LEU A 75 1.172 8.962 -7.421 1.00 0.00 H new ATOM 0 HD22 LEU A 75 2.699 9.086 -6.515 1.00 0.00 H new ATOM 0 HD23 LEU A 75 2.554 7.930 -7.861 1.00 0.00 H new ATOM 1040 N ILE A 76 5.578 5.128 -5.564 1.00 0.00 N ATOM 1041 CA ILE A 76 6.590 4.370 -4.839 1.00 0.00 C ATOM 1042 C ILE A 76 6.753 4.967 -3.449 1.00 0.00 C ATOM 1043 O ILE A 76 7.286 6.067 -3.302 1.00 0.00 O ATOM 1044 CB ILE A 76 7.950 4.389 -5.568 1.00 0.00 C ATOM 1045 CG1 ILE A 76 7.794 3.867 -6.999 1.00 0.00 C ATOM 1046 CG2 ILE A 76 8.973 3.560 -4.801 1.00 0.00 C ATOM 1047 CD1 ILE A 76 9.061 3.960 -7.827 1.00 0.00 C ATOM 0 H ILE A 76 5.901 6.031 -5.911 1.00 0.00 H new ATOM 0 HA ILE A 76 6.260 3.333 -4.776 1.00 0.00 H new ATOM 0 HB ILE A 76 8.308 5.418 -5.615 1.00 0.00 H new ATOM 0 HG12 ILE A 76 7.470 2.827 -6.963 1.00 0.00 H new ATOM 0 HG13 ILE A 76 7.004 4.429 -7.497 1.00 0.00 H new ATOM 0 HG21 ILE A 76 9.927 3.582 -5.327 1.00 0.00 H new ATOM 0 HG22 ILE A 76 9.100 3.974 -3.801 1.00 0.00 H new ATOM 0 HG23 ILE A 76 8.624 2.530 -4.726 1.00 0.00 H new ATOM 0 HD11 ILE A 76 8.871 3.571 -8.828 1.00 0.00 H new ATOM 0 HD12 ILE A 76 9.375 5.001 -7.896 1.00 0.00 H new ATOM 0 HD13 ILE A 76 9.849 3.374 -7.354 1.00 0.00 H new ATOM 1059 N ILE A 77 6.297 4.247 -2.430 1.00 0.00 N ATOM 1060 CA ILE A 77 6.364 4.761 -1.069 1.00 0.00 C ATOM 1061 C ILE A 77 6.685 3.691 -0.035 1.00 0.00 C ATOM 1062 O ILE A 77 6.611 2.492 -0.306 1.00 0.00 O ATOM 1063 CB ILE A 77 5.036 5.432 -0.690 1.00 0.00 C ATOM 1064 CG1 ILE A 77 3.856 4.558 -1.163 1.00 0.00 C ATOM 1065 CG2 ILE A 77 4.976 6.837 -1.278 1.00 0.00 C ATOM 1066 CD1 ILE A 77 2.757 5.315 -1.881 1.00 0.00 C ATOM 0 H ILE A 77 5.883 3.319 -2.518 1.00 0.00 H new ATOM 0 HA ILE A 77 7.181 5.483 -1.059 1.00 0.00 H new ATOM 0 HB ILE A 77 4.966 5.526 0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 77 4.239 3.783 -1.827 1.00 0.00 H new ATOM 0 HG13 ILE A 77 3.426 4.053 -0.298 1.00 0.00 H new ATOM 0 HG21 ILE A 77 4.031 7.306 -1.004 1.00 0.00 H new ATOM 0 HG22 ILE A 77 5.802 7.431 -0.887 1.00 0.00 H new ATOM 0 HG23 ILE A 77 5.052 6.781 -2.364 1.00 0.00 H new ATOM 0 HD11 ILE A 77 1.970 4.621 -2.177 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.342 6.072 -1.215 1.00 0.00 H new ATOM 0 HD13 ILE A 77 3.167 5.798 -2.768 1.00 0.00 H new ATOM 1078 N ASN A 78 7.032 4.157 1.161 1.00 0.00 N ATOM 1079 CA ASN A 78 7.373 3.281 2.274 1.00 0.00 C ATOM 1080 C ASN A 78 6.189 2.409 2.672 1.00 0.00 C ATOM 1081 O ASN A 78 5.062 2.636 2.231 1.00 0.00 O ATOM 1082 CB ASN A 78 7.814 4.121 3.475 1.00 0.00 C ATOM 1083 CG ASN A 78 8.730 3.360 4.406 1.00 0.00 C ATOM 1084 OD1 ASN A 78 8.155 2.712 5.404 1.00 0.00 O flip ATOM 1085 ND2 ASN A 78 9.948 3.358 4.231 1.00 0.00 N flip ATOM 0 H ASN A 78 7.084 5.151 1.384 1.00 0.00 H new ATOM 0 HA ASN A 78 8.188 2.630 1.956 1.00 0.00 H new ATOM 0 HB2 ASN A 78 8.324 5.017 3.121 1.00 0.00 H new ATOM 0 HB3 ASN A 78 6.934 4.452 4.026 1.00 0.00 H new ATOM 0 HD21 ASN A 78 10.352 3.872 3.448 1.00 0.00 H new ATOM 0 HD22 ASN A 78 10.554 2.843 4.869 1.00 0.00 H new ATOM 1092 N ALA A 79 6.451 1.406 3.504 1.00 0.00 N ATOM 1093 CA ALA A 79 5.401 0.513 3.973 1.00 0.00 C ATOM 1094 C ALA A 79 4.534 1.213 5.012 1.00 0.00 C ATOM 1095 O ALA A 79 3.311 1.077 5.011 1.00 0.00 O ATOM 1096 CB ALA A 79 6.000 -0.761 4.551 1.00 0.00 C ATOM 0 H ALA A 79 7.380 1.193 3.866 1.00 0.00 H new ATOM 0 HA ALA A 79 4.774 0.242 3.123 1.00 0.00 H new ATOM 0 HB1 ALA A 79 5.200 -1.415 4.896 1.00 0.00 H new ATOM 0 HB2 ALA A 79 6.580 -1.272 3.782 1.00 0.00 H new ATOM 0 HB3 ALA A 79 6.650 -0.510 5.389 1.00 0.00 H new ATOM 1102 N ALA A 80 5.181 1.966 5.899 1.00 0.00 N ATOM 1103 CA ALA A 80 4.480 2.702 6.940 1.00 0.00 C ATOM 1104 C ALA A 80 3.573 3.762 6.332 1.00 0.00 C ATOM 1105 O ALA A 80 2.558 4.138 6.919 1.00 0.00 O ATOM 1106 CB ALA A 80 5.473 3.346 7.892 1.00 0.00 C ATOM 0 H ALA A 80 6.194 2.080 5.914 1.00 0.00 H new ATOM 0 HA ALA A 80 3.863 1.999 7.499 1.00 0.00 H new ATOM 0 HB1 ALA A 80 4.934 3.893 8.665 1.00 0.00 H new ATOM 0 HB2 ALA A 80 6.087 2.573 8.355 1.00 0.00 H new ATOM 0 HB3 ALA A 80 6.113 4.035 7.340 1.00 0.00 H new ATOM 1112 N ASN A 81 3.949 4.244 5.149 1.00 0.00 N ATOM 1113 CA ASN A 81 3.165 5.258 4.457 1.00 0.00 C ATOM 1114 C ASN A 81 1.822 4.685 4.031 1.00 0.00 C ATOM 1115 O ASN A 81 0.943 5.410 3.565 1.00 0.00 O ATOM 1116 CB ASN A 81 3.921 5.778 3.233 1.00 0.00 C ATOM 1117 CG ASN A 81 5.338 6.206 3.560 1.00 0.00 C ATOM 1118 OD1 ASN A 81 6.143 6.416 2.526 1.00 0.00 O flip ATOM 1119 ND2 ASN A 81 5.700 6.362 4.726 1.00 0.00 N flip ATOM 0 H ASN A 81 4.790 3.948 4.653 1.00 0.00 H new ATOM 0 HA ASN A 81 2.996 6.088 5.143 1.00 0.00 H new ATOM 0 HB2 ASN A 81 3.948 5.000 2.470 1.00 0.00 H new ATOM 0 HB3 ASN A 81 3.379 6.623 2.808 1.00 0.00 H new ATOM 0 HD21 ASN A 81 5.047 6.189 5.490 1.00 0.00 H new ATOM 0 HD22 ASN A 81 6.653 6.664 4.928 1.00 0.00 H new ATOM 1126 N CYS A 82 1.675 3.377 4.198 1.00 0.00 N ATOM 1127 CA CYS A 82 0.448 2.687 3.833 1.00 0.00 C ATOM 1128 C CYS A 82 -0.062 1.846 5.000 1.00 0.00 C ATOM 1129 O CYS A 82 0.465 0.768 5.270 1.00 0.00 O ATOM 1130 CB CYS A 82 0.698 1.794 2.616 1.00 0.00 C ATOM 1131 SG CYS A 82 1.533 2.639 1.234 1.00 0.00 S ATOM 0 H CYS A 82 2.397 2.770 4.587 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.310 3.430 3.585 1.00 0.00 H new ATOM 0 HB2 CYS A 82 1.301 0.940 2.923 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.256 1.401 2.265 1.00 0.00 H new ATOM 1136 N GLN A 83 -1.084 2.342 5.691 1.00 0.00 N ATOM 1137 CA GLN A 83 -1.649 1.629 6.833 1.00 0.00 C ATOM 1138 C GLN A 83 -2.915 0.874 6.445 1.00 0.00 C ATOM 1139 O GLN A 83 -3.748 1.368 5.684 1.00 0.00 O ATOM 1140 CB GLN A 83 -1.949 2.613 7.989 1.00 0.00 C ATOM 1141 CG GLN A 83 -2.929 2.069 9.019 1.00 0.00 C ATOM 1142 CD GLN A 83 -3.165 3.036 10.164 1.00 0.00 C ATOM 1143 OE1 GLN A 83 -3.086 4.252 9.993 1.00 0.00 O ATOM 1144 NE2 GLN A 83 -3.459 2.495 11.341 1.00 0.00 N ATOM 0 H GLN A 83 -1.537 3.232 5.482 1.00 0.00 H new ATOM 0 HA GLN A 83 -0.911 0.901 7.168 1.00 0.00 H new ATOM 0 HB2 GLN A 83 -1.014 2.867 8.489 1.00 0.00 H new ATOM 0 HB3 GLN A 83 -2.350 3.537 7.573 1.00 0.00 H new ATOM 0 HG2 GLN A 83 -3.879 1.849 8.531 1.00 0.00 H new ATOM 0 HG3 GLN A 83 -2.549 1.127 9.415 1.00 0.00 H new ATOM 0 HE21 GLN A 83 -3.514 1.481 11.437 1.00 0.00 H new ATOM 0 HE22 GLN A 83 -3.630 3.094 12.149 1.00 0.00 H new ATOM 1153 N THR A 84 -3.038 -0.336 6.985 1.00 0.00 N ATOM 1154 CA THR A 84 -4.189 -1.190 6.719 1.00 0.00 C ATOM 1155 C THR A 84 -5.488 -0.516 7.162 1.00 0.00 C ATOM 1156 O THR A 84 -5.559 0.035 8.261 1.00 0.00 O ATOM 1157 CB THR A 84 -4.063 -2.547 7.444 1.00 0.00 C ATOM 1158 OG1 THR A 84 -2.682 -2.884 7.620 1.00 0.00 O ATOM 1159 CG2 THR A 84 -4.754 -3.646 6.653 1.00 0.00 C ATOM 0 H THR A 84 -2.348 -0.748 7.614 1.00 0.00 H new ATOM 0 HA THR A 84 -4.214 -1.359 5.642 1.00 0.00 H new ATOM 0 HB THR A 84 -4.544 -2.458 8.418 1.00 0.00 H new ATOM 0 HG1 THR A 84 -2.612 -3.745 8.082 1.00 0.00 H new ATOM 0 HG21 THR A 84 -4.653 -4.594 7.182 1.00 0.00 H new ATOM 0 HG22 THR A 84 -5.811 -3.404 6.541 1.00 0.00 H new ATOM 0 HG23 THR A 84 -4.294 -3.729 5.668 1.00 0.00 H new ATOM 1167 N PRO A 85 -6.538 -0.549 6.316 1.00 0.00 N ATOM 1168 CA PRO A 85 -7.827 0.064 6.647 1.00 0.00 C ATOM 1169 C PRO A 85 -8.482 -0.591 7.862 1.00 0.00 C ATOM 1170 O PRO A 85 -8.417 -1.809 8.029 1.00 0.00 O ATOM 1171 CB PRO A 85 -8.682 -0.160 5.396 1.00 0.00 C ATOM 1172 CG PRO A 85 -8.011 -1.259 4.644 1.00 0.00 C ATOM 1173 CD PRO A 85 -6.551 -1.175 4.982 1.00 0.00 C ATOM 0 HA PRO A 85 -7.714 1.116 6.909 1.00 0.00 H new ATOM 0 HB2 PRO A 85 -9.703 -0.434 5.663 1.00 0.00 H new ATOM 0 HB3 PRO A 85 -8.742 0.747 4.794 1.00 0.00 H new ATOM 0 HG2 PRO A 85 -8.420 -2.229 4.927 1.00 0.00 H new ATOM 0 HG3 PRO A 85 -8.168 -1.148 3.571 1.00 0.00 H new ATOM 0 HD2 PRO A 85 -6.086 -2.161 4.997 1.00 0.00 H new ATOM 0 HD3 PRO A 85 -6.005 -0.576 4.253 1.00 0.00 H new ATOM 1181 N ALA A 86 -9.114 0.223 8.704 1.00 0.00 N ATOM 1182 CA ALA A 86 -9.777 -0.278 9.902 1.00 0.00 C ATOM 1183 C ALA A 86 -11.025 -1.078 9.547 1.00 0.00 C ATOM 1184 O ALA A 86 -11.927 -0.573 8.876 1.00 0.00 O ATOM 1185 CB ALA A 86 -10.136 0.874 10.827 1.00 0.00 C ATOM 0 H ALA A 86 -9.180 1.233 8.577 1.00 0.00 H new ATOM 0 HA ALA A 86 -9.084 -0.943 10.417 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -10.630 0.485 11.717 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -9.229 1.404 11.118 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -10.807 1.560 10.310 1.00 0.00 H new ATOM 1191 N GLY A 87 -11.072 -2.326 10.002 1.00 0.00 N ATOM 1192 CA GLY A 87 -12.215 -3.176 9.723 1.00 0.00 C ATOM 1193 C GLY A 87 -11.937 -4.182 8.621 1.00 0.00 C ATOM 1194 O GLY A 87 -12.706 -5.125 8.428 1.00 0.00 O ATOM 0 H GLY A 87 -10.339 -2.764 10.559 1.00 0.00 H new ATOM 0 HA2 GLY A 87 -12.499 -3.707 10.632 1.00 0.00 H new ATOM 0 HA3 GLY A 87 -13.064 -2.555 9.438 1.00 0.00 H new ATOM 1198 N LEU A 88 -10.838 -3.983 7.897 1.00 0.00 N ATOM 1199 CA LEU A 88 -10.463 -4.881 6.809 1.00 0.00 C ATOM 1200 C LEU A 88 -10.285 -6.309 7.318 1.00 0.00 C ATOM 1201 O LEU A 88 -9.173 -6.638 7.783 1.00 0.00 O ATOM 1202 CB LEU A 88 -9.169 -4.397 6.146 1.00 0.00 C ATOM 1203 CG LEU A 88 -8.756 -5.159 4.883 1.00 0.00 C ATOM 1204 CD1 LEU A 88 -9.401 -4.547 3.651 1.00 0.00 C ATOM 1205 CD2 LEU A 88 -7.241 -5.175 4.743 1.00 0.00 C ATOM 1206 OXT LEU A 88 -11.260 -7.087 7.246 1.00 0.00 O ATOM 0 H LEU A 88 -10.192 -3.208 8.045 1.00 0.00 H new ATOM 0 HA LEU A 88 -11.266 -4.876 6.072 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -9.282 -3.343 5.894 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -8.360 -4.466 6.873 1.00 0.00 H new ATOM 0 HG LEU A 88 -9.105 -6.188 4.974 1.00 0.00 H new ATOM 0 HD11 LEU A 88 -9.094 -5.103 2.765 1.00 0.00 H new ATOM 0 HD12 LEU A 88 -10.486 -4.590 3.749 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -9.086 -3.508 3.554 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -6.965 -5.720 3.841 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -6.871 -4.152 4.676 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -6.800 -5.664 5.612 1.00 0.00 H new