USER MOD reduce.3.24.130724 H: found=0, std=0, add=404, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 403 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 15 THR OG1 : rot -111:sc= 0.156 USER MOD Set 1.2: A 18 GLN : amide:sc= -1.19 K(o=-1,f=-1.7!) USER MOD Single : A 12 THR OG1 : rot 30:sc= 0.288 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HE2:sc= 0.478 K(o=0.48,f=-1.7!) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ -124:sc= 1.28 (180deg=-0.472) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.073 (180deg=-0.363) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc=-0.00566 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 88:sc= 0.0758 USER MOD Single : A 39 GLN : amide:sc= 0.925 K(o=0.92,f=-0.089) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0.466 X(o=0.47,f=-0.006) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.0356 X(o=-0.036,f=0) USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 179 N THR A 12 -6.519 8.318 -3.442 1.00 0.00 N ATOM 180 CA THR A 12 -7.246 7.049 -3.497 1.00 0.00 C ATOM 181 C THR A 12 -8.742 7.268 -3.205 1.00 0.00 C ATOM 182 O THR A 12 -9.190 8.381 -2.921 1.00 0.00 O ATOM 183 CB THR A 12 -6.580 6.023 -2.556 1.00 0.00 C ATOM 184 OG1 THR A 12 -5.171 6.036 -2.713 1.00 0.00 O ATOM 185 CG2 THR A 12 -6.986 4.563 -2.774 1.00 0.00 C ATOM 0 HA THR A 12 -7.194 6.635 -4.504 1.00 0.00 H new ATOM 0 HB THR A 12 -6.919 6.342 -1.571 1.00 0.00 H new ATOM 0 HG1 THR A 12 -4.880 6.931 -2.985 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.460 3.929 -2.061 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.061 4.459 -2.628 1.00 0.00 H new ATOM 0 HG23 THR A 12 -6.726 4.261 -3.789 1.00 0.00 H new ATOM 193 N ALA A 13 -9.530 6.191 -3.259 1.00 0.00 N ATOM 194 CA ALA A 13 -10.954 6.160 -2.969 1.00 0.00 C ATOM 195 C ALA A 13 -11.284 5.247 -1.777 1.00 0.00 C ATOM 196 O ALA A 13 -12.244 4.475 -1.844 1.00 0.00 O ATOM 197 CB ALA A 13 -11.689 5.782 -4.255 1.00 0.00 C ATOM 0 H ALA A 13 -9.167 5.274 -3.520 1.00 0.00 H new ATOM 0 HA ALA A 13 -11.295 7.145 -2.650 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -12.762 5.751 -4.065 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -11.478 6.523 -5.026 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -11.352 4.802 -4.592 1.00 0.00 H new ATOM 203 N PHE A 14 -10.510 5.331 -0.691 1.00 0.00 N ATOM 204 CA PHE A 14 -10.730 4.629 0.579 1.00 0.00 C ATOM 205 C PHE A 14 -10.751 5.648 1.723 1.00 0.00 C ATOM 206 O PHE A 14 -10.864 6.852 1.467 1.00 0.00 O ATOM 207 CB PHE A 14 -9.630 3.570 0.772 1.00 0.00 C ATOM 208 CG PHE A 14 -9.506 2.557 -0.349 1.00 0.00 C ATOM 209 CD1 PHE A 14 -10.645 1.977 -0.940 1.00 0.00 C ATOM 210 CD2 PHE A 14 -8.229 2.202 -0.814 1.00 0.00 C ATOM 211 CE1 PHE A 14 -10.509 1.092 -2.022 1.00 0.00 C ATOM 212 CE2 PHE A 14 -8.091 1.301 -1.880 1.00 0.00 C ATOM 213 CZ PHE A 14 -9.230 0.750 -2.490 1.00 0.00 C ATOM 0 H PHE A 14 -9.675 5.916 -0.671 1.00 0.00 H new ATOM 0 HA PHE A 14 -11.691 4.115 0.571 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.673 4.080 0.887 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.821 3.036 1.703 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.628 2.214 -0.559 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -7.350 2.624 -0.349 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.387 0.675 -2.493 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -7.107 1.030 -2.233 1.00 0.00 H new ATOM 0 HZ PHE A 14 -9.122 0.064 -3.318 1.00 0.00 H new ATOM 223 N THR A 15 -10.654 5.180 2.968 1.00 0.00 N ATOM 224 CA THR A 15 -10.692 5.997 4.173 1.00 0.00 C ATOM 225 C THR A 15 -9.540 5.573 5.084 1.00 0.00 C ATOM 226 O THR A 15 -9.022 4.460 4.952 1.00 0.00 O ATOM 227 CB THR A 15 -12.055 5.828 4.874 1.00 0.00 C ATOM 228 OG1 THR A 15 -12.123 4.566 5.510 1.00 0.00 O ATOM 229 CG2 THR A 15 -13.230 5.985 3.908 1.00 0.00 C ATOM 0 H THR A 15 -10.543 4.186 3.168 1.00 0.00 H new ATOM 0 HA THR A 15 -10.576 7.052 3.925 1.00 0.00 H new ATOM 0 HB THR A 15 -12.134 6.621 5.617 1.00 0.00 H new ATOM 0 HG1 THR A 15 -12.774 4.000 5.045 1.00 0.00 H new ATOM 0 HG21 THR A 15 -14.167 5.857 4.451 1.00 0.00 H new ATOM 0 HG22 THR A 15 -13.203 6.978 3.460 1.00 0.00 H new ATOM 0 HG23 THR A 15 -13.159 5.231 3.124 1.00 0.00 H new ATOM 237 N SER A 16 -9.191 6.388 6.079 1.00 0.00 N ATOM 238 CA SER A 16 -8.197 6.008 7.076 1.00 0.00 C ATOM 239 C SER A 16 -8.662 4.834 7.951 1.00 0.00 C ATOM 240 O SER A 16 -7.848 4.222 8.642 1.00 0.00 O ATOM 241 CB SER A 16 -7.831 7.236 7.913 1.00 0.00 C ATOM 242 OG SER A 16 -8.917 7.850 8.588 1.00 0.00 O ATOM 0 H SER A 16 -9.585 7.319 6.214 1.00 0.00 H new ATOM 0 HA SER A 16 -7.306 5.651 6.559 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.083 6.944 8.651 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.364 7.975 7.261 1.00 0.00 H new ATOM 0 HG SER A 16 -8.592 8.622 9.097 1.00 0.00 H new ATOM 248 N GLU A 17 -9.959 4.524 7.918 1.00 0.00 N ATOM 249 CA GLU A 17 -10.621 3.541 8.758 1.00 0.00 C ATOM 250 C GLU A 17 -10.792 2.206 8.021 1.00 0.00 C ATOM 251 O GLU A 17 -11.247 1.226 8.609 1.00 0.00 O ATOM 252 CB GLU A 17 -11.978 4.139 9.176 1.00 0.00 C ATOM 253 CG GLU A 17 -12.164 3.999 10.688 1.00 0.00 C ATOM 254 CD GLU A 17 -13.526 4.536 11.123 1.00 0.00 C ATOM 255 OE1 GLU A 17 -13.866 5.695 10.792 1.00 0.00 O ATOM 256 OE2 GLU A 17 -14.330 3.764 11.697 1.00 0.00 O ATOM 0 H GLU A 17 -10.603 4.978 7.270 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.020 3.323 9.640 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -12.026 5.190 8.891 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -12.787 3.629 8.652 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -12.074 2.951 10.974 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.373 4.540 11.207 1.00 0.00 H new ATOM 263 N GLN A 18 -10.423 2.164 6.739 1.00 0.00 N ATOM 264 CA GLN A 18 -10.290 0.982 5.885 1.00 0.00 C ATOM 265 C GLN A 18 -8.802 0.690 5.645 1.00 0.00 C ATOM 266 O GLN A 18 -8.389 -0.458 5.538 1.00 0.00 O ATOM 267 CB GLN A 18 -11.020 1.278 4.567 1.00 0.00 C ATOM 268 CG GLN A 18 -12.534 1.101 4.738 1.00 0.00 C ATOM 269 CD GLN A 18 -13.331 1.783 3.632 1.00 0.00 C ATOM 270 OE1 GLN A 18 -14.105 2.692 3.910 1.00 0.00 O ATOM 271 NE2 GLN A 18 -13.185 1.349 2.391 1.00 0.00 N ATOM 0 H GLN A 18 -10.192 3.019 6.233 1.00 0.00 H new ATOM 0 HA GLN A 18 -10.728 0.101 6.354 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -10.801 2.296 4.244 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -10.656 0.611 3.786 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -12.773 0.038 4.750 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -12.837 1.507 5.703 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -12.533 0.591 2.189 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -13.724 1.773 1.636 1.00 0.00 H new ATOM 280 N LEU A 19 -7.971 1.734 5.628 1.00 0.00 N ATOM 281 CA LEU A 19 -6.518 1.630 5.585 1.00 0.00 C ATOM 282 C LEU A 19 -5.925 1.045 6.872 1.00 0.00 C ATOM 283 O LEU A 19 -4.710 0.872 6.928 1.00 0.00 O ATOM 284 CB LEU A 19 -5.926 3.018 5.284 1.00 0.00 C ATOM 285 CG LEU A 19 -5.661 3.277 3.789 1.00 0.00 C ATOM 286 CD1 LEU A 19 -6.813 2.931 2.837 1.00 0.00 C ATOM 287 CD2 LEU A 19 -5.356 4.766 3.618 1.00 0.00 C ATOM 0 H LEU A 19 -8.302 2.699 5.644 1.00 0.00 H new ATOM 0 HA LEU A 19 -6.252 0.932 4.791 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -6.608 3.781 5.659 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -4.991 3.129 5.833 1.00 0.00 H new ATOM 0 HG LEU A 19 -4.837 2.617 3.518 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -6.517 3.153 1.812 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -7.051 1.871 2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -7.690 3.523 3.097 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -5.164 4.980 2.567 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -6.209 5.353 3.958 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -4.478 5.028 4.208 1.00 0.00 H new ATOM 299 N LEU A 20 -6.717 0.772 7.912 1.00 0.00 N ATOM 300 CA LEU A 20 -6.185 0.346 9.201 1.00 0.00 C ATOM 301 C LEU A 20 -5.552 -1.030 9.102 1.00 0.00 C ATOM 302 O LEU A 20 -4.470 -1.251 9.643 1.00 0.00 O ATOM 303 CB LEU A 20 -7.294 0.320 10.270 1.00 0.00 C ATOM 304 CG LEU A 20 -6.941 1.108 11.537 1.00 0.00 C ATOM 305 CD1 LEU A 20 -8.111 1.001 12.521 1.00 0.00 C ATOM 306 CD2 LEU A 20 -5.675 0.599 12.234 1.00 0.00 C ATOM 0 H LEU A 20 -7.734 0.840 7.882 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.422 1.067 9.493 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -8.210 0.727 9.842 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -7.502 -0.715 10.541 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.753 2.138 11.233 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.875 1.557 13.428 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.010 1.416 12.064 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -8.282 -0.046 12.771 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.482 1.200 13.123 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.813 -0.443 12.523 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -4.828 0.677 11.552 1.00 0.00 H new ATOM 318 N GLU A 21 -6.239 -1.952 8.438 1.00 0.00 N ATOM 319 CA GLU A 21 -5.805 -3.334 8.342 1.00 0.00 C ATOM 320 C GLU A 21 -5.206 -3.599 6.955 1.00 0.00 C ATOM 321 O GLU A 21 -4.294 -4.414 6.839 1.00 0.00 O ATOM 322 CB GLU A 21 -6.958 -4.263 8.753 1.00 0.00 C ATOM 323 CG GLU A 21 -8.221 -4.104 7.907 1.00 0.00 C ATOM 324 CD GLU A 21 -9.141 -5.322 8.035 1.00 0.00 C ATOM 325 OE1 GLU A 21 -9.895 -5.433 9.026 1.00 0.00 O ATOM 326 OE2 GLU A 21 -9.046 -6.201 7.148 1.00 0.00 O ATOM 0 H GLU A 21 -7.114 -1.758 7.951 1.00 0.00 H new ATOM 0 HA GLU A 21 -4.997 -3.548 9.042 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -6.618 -5.297 8.688 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -7.207 -4.075 9.797 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.758 -3.208 8.218 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.945 -3.964 6.862 1.00 0.00 H new ATOM 333 N LEU A 22 -5.615 -2.836 5.933 1.00 0.00 N ATOM 334 CA LEU A 22 -5.045 -2.885 4.590 1.00 0.00 C ATOM 335 C LEU A 22 -3.556 -2.543 4.622 1.00 0.00 C ATOM 336 O LEU A 22 -2.736 -3.259 4.058 1.00 0.00 O ATOM 337 CB LEU A 22 -5.808 -1.888 3.707 1.00 0.00 C ATOM 338 CG LEU A 22 -5.374 -1.876 2.231 1.00 0.00 C ATOM 339 CD1 LEU A 22 -5.751 -3.144 1.459 1.00 0.00 C ATOM 340 CD2 LEU A 22 -6.020 -0.659 1.564 1.00 0.00 C ATOM 0 H LEU A 22 -6.368 -2.154 6.024 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.141 -3.892 4.184 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -6.872 -2.119 3.757 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.679 -0.887 4.118 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.285 -1.829 2.209 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.410 -3.057 0.427 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.278 -4.008 1.925 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -6.833 -3.271 1.474 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.730 -0.623 0.514 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -7.105 -0.736 1.639 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.686 0.250 2.064 1.00 0.00 H new ATOM 352 N GLU A 23 -3.193 -1.443 5.288 1.00 0.00 N ATOM 353 CA GLU A 23 -1.796 -1.020 5.367 1.00 0.00 C ATOM 354 C GLU A 23 -0.943 -2.017 6.152 1.00 0.00 C ATOM 355 O GLU A 23 0.273 -2.097 5.940 1.00 0.00 O ATOM 356 CB GLU A 23 -1.669 0.355 6.035 1.00 0.00 C ATOM 357 CG GLU A 23 -2.050 1.496 5.082 1.00 0.00 C ATOM 358 CD GLU A 23 -1.457 2.835 5.530 1.00 0.00 C ATOM 359 OE1 GLU A 23 -1.553 3.200 6.724 1.00 0.00 O ATOM 360 OE2 GLU A 23 -0.820 3.521 4.694 1.00 0.00 O ATOM 0 H GLU A 23 -3.847 -0.832 5.778 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.434 -0.968 4.340 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -2.309 0.390 6.916 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.645 0.497 6.379 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.700 1.262 4.077 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.136 1.579 5.030 1.00 0.00 H new ATOM 367 N LYS A 24 -1.576 -2.763 7.056 1.00 0.00 N ATOM 368 CA LYS A 24 -0.936 -3.729 7.934 1.00 0.00 C ATOM 369 C LYS A 24 -0.446 -4.955 7.162 1.00 0.00 C ATOM 370 O LYS A 24 0.342 -5.736 7.710 1.00 0.00 O ATOM 371 CB LYS A 24 -1.959 -4.121 9.009 1.00 0.00 C ATOM 372 CG LYS A 24 -1.333 -4.387 10.377 1.00 0.00 C ATOM 373 CD LYS A 24 -2.448 -4.768 11.363 1.00 0.00 C ATOM 374 CE LYS A 24 -1.957 -4.707 12.811 1.00 0.00 C ATOM 375 NZ LYS A 24 -3.038 -4.944 13.788 1.00 0.00 N ATOM 0 H LYS A 24 -2.584 -2.706 7.199 1.00 0.00 H new ATOM 0 HA LYS A 24 -0.052 -3.287 8.393 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.697 -3.325 9.105 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.493 -5.013 8.683 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.600 -5.190 10.307 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.804 -3.502 10.729 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.295 -4.094 11.236 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -2.805 -5.773 11.140 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.172 -5.449 12.956 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.511 -3.730 12.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.652 -4.892 14.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.776 -4.221 13.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.448 -5.886 13.630 1.00 0.00 H new ATOM 389 N GLU A 25 -0.868 -5.137 5.905 1.00 0.00 N ATOM 390 CA GLU A 25 -0.360 -6.195 5.043 1.00 0.00 C ATOM 391 C GLU A 25 1.159 -6.031 4.884 1.00 0.00 C ATOM 392 O GLU A 25 1.922 -6.954 5.205 1.00 0.00 O ATOM 393 CB GLU A 25 -1.181 -6.297 3.743 1.00 0.00 C ATOM 394 CG GLU A 25 -0.812 -5.365 2.574 1.00 0.00 C ATOM 395 CD GLU A 25 0.177 -5.974 1.565 1.00 0.00 C ATOM 396 OE1 GLU A 25 1.069 -6.760 1.952 1.00 0.00 O ATOM 397 OE2 GLU A 25 0.014 -5.689 0.358 1.00 0.00 O ATOM 0 H GLU A 25 -1.574 -4.549 5.462 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.497 -7.176 5.497 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.111 -7.324 3.385 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -2.226 -6.118 3.994 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -1.724 -5.085 2.047 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.382 -4.448 2.978 1.00 0.00 H new ATOM 404 N PHE A 26 1.581 -4.801 4.561 1.00 0.00 N ATOM 405 CA PHE A 26 2.936 -4.427 4.162 1.00 0.00 C ATOM 406 C PHE A 26 3.953 -4.474 5.307 1.00 0.00 C ATOM 407 O PHE A 26 5.136 -4.176 5.097 1.00 0.00 O ATOM 408 CB PHE A 26 2.927 -3.046 3.491 1.00 0.00 C ATOM 409 CG PHE A 26 2.811 -3.131 1.984 1.00 0.00 C ATOM 410 CD1 PHE A 26 3.939 -3.453 1.204 1.00 0.00 C ATOM 411 CD2 PHE A 26 1.576 -2.909 1.359 1.00 0.00 C ATOM 412 CE1 PHE A 26 3.844 -3.508 -0.202 1.00 0.00 C ATOM 413 CE2 PHE A 26 1.482 -2.989 -0.037 1.00 0.00 C ATOM 414 CZ PHE A 26 2.611 -3.262 -0.824 1.00 0.00 C ATOM 0 H PHE A 26 0.949 -4.000 4.573 1.00 0.00 H new ATOM 0 HA PHE A 26 3.267 -5.179 3.446 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.095 -2.461 3.883 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.842 -2.514 3.752 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.883 -3.659 1.686 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.702 -2.678 1.950 1.00 0.00 H new ATOM 0 HE1 PHE A 26 4.716 -3.738 -0.797 1.00 0.00 H new ATOM 0 HE2 PHE A 26 0.525 -2.838 -0.515 1.00 0.00 H new ATOM 0 HZ PHE A 26 2.531 -3.283 -1.901 1.00 0.00 H new ATOM 424 N HIS A 27 3.510 -4.816 6.520 1.00 0.00 N ATOM 425 CA HIS A 27 4.358 -4.937 7.693 1.00 0.00 C ATOM 426 C HIS A 27 4.748 -6.400 7.963 1.00 0.00 C ATOM 427 O HIS A 27 5.455 -6.660 8.938 1.00 0.00 O ATOM 428 CB HIS A 27 3.680 -4.241 8.883 1.00 0.00 C ATOM 429 CG HIS A 27 4.651 -3.681 9.896 1.00 0.00 C ATOM 430 ND1 HIS A 27 5.723 -4.331 10.468 1.00 0.00 N ATOM 431 CD2 HIS A 27 4.660 -2.396 10.361 1.00 0.00 C ATOM 432 CE1 HIS A 27 6.357 -3.462 11.271 1.00 0.00 C ATOM 433 NE2 HIS A 27 5.760 -2.263 11.212 1.00 0.00 N ATOM 0 H HIS A 27 2.529 -5.019 6.710 1.00 0.00 H new ATOM 0 HA HIS A 27 5.306 -4.427 7.518 1.00 0.00 H new ATOM 0 HB2 HIS A 27 3.052 -3.432 8.509 1.00 0.00 H new ATOM 0 HB3 HIS A 27 3.021 -4.952 9.380 1.00 0.00 H new ATOM 0 HD1 HIS A 27 5.988 -5.303 10.309 1.00 0.00 H new ATOM 0 HD2 HIS A 27 3.946 -1.624 10.115 1.00 0.00 H new ATOM 0 HE1 HIS A 27 7.221 -3.695 11.876 1.00 0.00 H new ATOM 441 N CYS A 28 4.284 -7.365 7.158 1.00 0.00 N ATOM 442 CA CYS A 28 4.545 -8.798 7.345 1.00 0.00 C ATOM 443 C CYS A 28 4.876 -9.496 6.025 1.00 0.00 C ATOM 444 O CYS A 28 5.659 -10.448 6.000 1.00 0.00 O ATOM 445 CB CYS A 28 3.323 -9.472 7.990 1.00 0.00 C ATOM 446 SG CYS A 28 3.781 -10.330 9.524 1.00 0.00 S ATOM 0 H CYS A 28 3.705 -7.167 6.342 1.00 0.00 H new ATOM 0 HA CYS A 28 5.412 -8.891 7.999 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.561 -8.722 8.203 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.884 -10.183 7.290 1.00 0.00 H new ATOM 0 HG CYS A 28 2.726 -10.885 10.042 1.00 0.00 H new ATOM 452 N LYS A 29 4.288 -9.038 4.929 1.00 0.00 N ATOM 453 CA LYS A 29 4.614 -9.392 3.557 1.00 0.00 C ATOM 454 C LYS A 29 4.689 -8.091 2.801 1.00 0.00 C ATOM 455 O LYS A 29 4.478 -7.029 3.380 1.00 0.00 O ATOM 456 CB LYS A 29 3.570 -10.366 2.975 1.00 0.00 C ATOM 457 CG LYS A 29 2.131 -9.892 3.231 1.00 0.00 C ATOM 458 CD LYS A 29 1.113 -10.466 2.243 1.00 0.00 C ATOM 459 CE LYS A 29 0.999 -11.996 2.210 1.00 0.00 C ATOM 460 NZ LYS A 29 0.529 -12.561 3.498 1.00 0.00 N ATOM 0 H LYS A 29 3.522 -8.367 4.979 1.00 0.00 H new ATOM 0 HA LYS A 29 5.564 -9.922 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 29 3.731 -10.471 1.902 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.710 -11.353 3.416 1.00 0.00 H new ATOM 0 HG2 LYS A 29 1.840 -10.171 4.244 1.00 0.00 H new ATOM 0 HG3 LYS A 29 2.101 -8.804 3.180 1.00 0.00 H new ATOM 0 HD2 LYS A 29 0.133 -10.053 2.481 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.371 -10.119 1.243 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.311 -12.288 1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.971 -12.424 1.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 1.217 -13.261 3.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 0.433 -11.797 4.198 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.393 -13.021 3.359 1.00 0.00 H new ATOM 474 N LYS A 30 5.034 -8.166 1.524 1.00 0.00 N ATOM 475 CA LYS A 30 4.911 -7.076 0.617 1.00 0.00 C ATOM 476 C LYS A 30 4.439 -7.558 -0.758 1.00 0.00 C ATOM 477 O LYS A 30 4.803 -6.979 -1.777 1.00 0.00 O ATOM 478 CB LYS A 30 6.189 -6.261 0.724 1.00 0.00 C ATOM 479 CG LYS A 30 7.512 -6.816 0.186 1.00 0.00 C ATOM 480 CD LYS A 30 7.686 -6.418 -1.286 1.00 0.00 C ATOM 481 CE LYS A 30 9.150 -6.156 -1.644 1.00 0.00 C ATOM 482 NZ LYS A 30 9.732 -5.000 -0.922 1.00 0.00 N ATOM 0 H LYS A 30 5.413 -9.012 1.098 1.00 0.00 H new ATOM 0 HA LYS A 30 4.113 -6.375 0.862 1.00 0.00 H new ATOM 0 HB2 LYS A 30 6.009 -5.312 0.219 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.340 -6.036 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 30 8.344 -6.432 0.776 1.00 0.00 H new ATOM 0 HG3 LYS A 30 7.527 -7.902 0.282 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.294 -7.210 -1.924 1.00 0.00 H new ATOM 0 HD3 LYS A 30 7.098 -5.523 -1.491 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.736 -7.047 -1.421 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.229 -5.982 -2.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.585 -4.674 -1.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.036 -4.228 -0.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.984 -5.286 0.046 1.00 0.00 H new ATOM 496 N TYR A 31 3.711 -8.675 -0.796 1.00 0.00 N ATOM 497 CA TYR A 31 3.403 -9.456 -1.989 1.00 0.00 C ATOM 498 C TYR A 31 2.025 -10.106 -1.807 1.00 0.00 C ATOM 499 O TYR A 31 1.891 -11.327 -1.717 1.00 0.00 O ATOM 500 CB TYR A 31 4.550 -10.466 -2.230 1.00 0.00 C ATOM 501 CG TYR A 31 5.096 -11.148 -0.980 1.00 0.00 C ATOM 502 CD1 TYR A 31 4.531 -12.351 -0.515 1.00 0.00 C ATOM 503 CD2 TYR A 31 6.148 -10.547 -0.257 1.00 0.00 C ATOM 504 CE1 TYR A 31 4.973 -12.926 0.687 1.00 0.00 C ATOM 505 CE2 TYR A 31 6.589 -11.103 0.958 1.00 0.00 C ATOM 506 CZ TYR A 31 5.986 -12.291 1.440 1.00 0.00 C ATOM 507 OH TYR A 31 6.336 -12.823 2.642 1.00 0.00 O ATOM 0 H TYR A 31 3.301 -9.077 0.047 1.00 0.00 H new ATOM 0 HA TYR A 31 3.341 -8.836 -2.883 1.00 0.00 H new ATOM 0 HB2 TYR A 31 4.196 -11.235 -2.917 1.00 0.00 H new ATOM 0 HB3 TYR A 31 5.369 -9.947 -2.727 1.00 0.00 H new ATOM 0 HD1 TYR A 31 3.753 -12.834 -1.087 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.618 -9.653 -0.639 1.00 0.00 H new ATOM 0 HE1 TYR A 31 4.540 -13.852 1.035 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.381 -10.628 1.519 1.00 0.00 H new ATOM 0 HH TYR A 31 7.046 -12.281 3.045 1.00 0.00 H new ATOM 517 N LEU A 32 0.984 -9.283 -1.681 1.00 0.00 N ATOM 518 CA LEU A 32 -0.395 -9.707 -1.460 1.00 0.00 C ATOM 519 C LEU A 32 -0.853 -10.660 -2.569 1.00 0.00 C ATOM 520 O LEU A 32 -1.019 -10.260 -3.721 1.00 0.00 O ATOM 521 CB LEU A 32 -1.303 -8.468 -1.346 1.00 0.00 C ATOM 522 CG LEU A 32 -2.480 -8.598 -0.370 1.00 0.00 C ATOM 523 CD1 LEU A 32 -2.017 -8.856 1.064 1.00 0.00 C ATOM 524 CD2 LEU A 32 -3.325 -7.325 -0.370 1.00 0.00 C ATOM 0 H LEU A 32 1.083 -8.269 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.461 -10.260 -0.523 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -0.692 -7.619 -1.040 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.698 -8.237 -2.335 1.00 0.00 H new ATOM 0 HG LEU A 32 -3.067 -9.450 -0.713 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -2.886 -8.940 1.717 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.444 -9.783 1.100 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -1.391 -8.029 1.398 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.154 -7.439 0.329 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.708 -6.479 -0.067 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -3.716 -7.148 -1.372 1.00 0.00 H new ATOM 536 N SER A 33 -1.016 -11.935 -2.218 1.00 0.00 N ATOM 537 CA SER A 33 -1.423 -13.020 -3.105 1.00 0.00 C ATOM 538 C SER A 33 -2.853 -12.808 -3.623 1.00 0.00 C ATOM 539 O SER A 33 -3.569 -11.890 -3.202 1.00 0.00 O ATOM 540 CB SER A 33 -1.306 -14.333 -2.319 1.00 0.00 C ATOM 541 OG SER A 33 -1.474 -15.507 -3.082 1.00 0.00 O ATOM 0 H SER A 33 -0.860 -12.253 -1.261 1.00 0.00 H new ATOM 0 HA SER A 33 -0.777 -13.049 -3.983 1.00 0.00 H new ATOM 0 HB2 SER A 33 -0.327 -14.366 -1.842 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.049 -14.328 -1.521 1.00 0.00 H new ATOM 0 HG SER A 33 -1.382 -16.291 -2.501 1.00 0.00 H new ATOM 547 N LEU A 34 -3.294 -13.710 -4.505 1.00 0.00 N ATOM 548 CA LEU A 34 -4.652 -13.761 -5.039 1.00 0.00 C ATOM 549 C LEU A 34 -5.648 -13.778 -3.874 1.00 0.00 C ATOM 550 O LEU A 34 -6.490 -12.885 -3.766 1.00 0.00 O ATOM 551 CB LEU A 34 -4.789 -14.953 -6.012 1.00 0.00 C ATOM 552 CG LEU A 34 -5.876 -14.820 -7.102 1.00 0.00 C ATOM 553 CD1 LEU A 34 -7.299 -14.756 -6.537 1.00 0.00 C ATOM 554 CD2 LEU A 34 -5.610 -13.661 -8.072 1.00 0.00 C ATOM 0 H LEU A 34 -2.694 -14.447 -4.877 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.880 -12.873 -5.628 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -3.828 -15.107 -6.503 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -4.996 -15.850 -5.428 1.00 0.00 H new ATOM 0 HG LEU A 34 -5.809 -15.744 -7.676 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -8.012 -14.663 -7.356 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -7.509 -15.666 -5.975 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -7.390 -13.893 -5.877 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -6.407 -13.618 -8.815 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -5.579 -12.723 -7.518 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.655 -13.818 -8.573 1.00 0.00 H new ATOM 566 N THR A 35 -5.487 -14.738 -2.959 1.00 0.00 N ATOM 567 CA THR A 35 -6.378 -14.940 -1.820 1.00 0.00 C ATOM 568 C THR A 35 -6.336 -13.753 -0.850 1.00 0.00 C ATOM 569 O THR A 35 -7.334 -13.458 -0.192 1.00 0.00 O ATOM 570 CB THR A 35 -5.994 -16.282 -1.154 1.00 0.00 C ATOM 571 OG1 THR A 35 -7.052 -16.892 -0.440 1.00 0.00 O ATOM 572 CG2 THR A 35 -4.791 -16.208 -0.213 1.00 0.00 C ATOM 0 H THR A 35 -4.718 -15.408 -2.993 1.00 0.00 H new ATOM 0 HA THR A 35 -7.415 -14.992 -2.151 1.00 0.00 H new ATOM 0 HB THR A 35 -5.731 -16.891 -2.019 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.739 -17.734 -0.048 1.00 0.00 H new ATOM 0 HG21 THR A 35 -4.596 -17.195 0.207 1.00 0.00 H new ATOM 0 HG22 THR A 35 -3.915 -15.870 -0.768 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.003 -15.506 0.594 1.00 0.00 H new ATOM 580 N GLU A 36 -5.185 -13.083 -0.751 1.00 0.00 N ATOM 581 CA GLU A 36 -4.905 -12.111 0.293 1.00 0.00 C ATOM 582 C GLU A 36 -5.528 -10.773 -0.092 1.00 0.00 C ATOM 583 O GLU A 36 -6.120 -10.089 0.740 1.00 0.00 O ATOM 584 CB GLU A 36 -3.393 -11.952 0.468 1.00 0.00 C ATOM 585 CG GLU A 36 -2.615 -13.227 0.805 1.00 0.00 C ATOM 586 CD GLU A 36 -2.686 -13.665 2.260 1.00 0.00 C ATOM 587 OE1 GLU A 36 -3.800 -13.717 2.821 1.00 0.00 O ATOM 588 OE2 GLU A 36 -1.608 -14.049 2.771 1.00 0.00 O ATOM 0 H GLU A 36 -4.414 -13.207 -1.407 1.00 0.00 H new ATOM 0 HA GLU A 36 -5.331 -12.455 1.236 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -2.984 -11.533 -0.451 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -3.214 -11.222 1.258 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -2.989 -14.038 0.180 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -1.569 -13.076 0.539 1.00 0.00 H new ATOM 595 N ARG A 37 -5.451 -10.408 -1.380 1.00 0.00 N ATOM 596 CA ARG A 37 -6.178 -9.253 -1.895 1.00 0.00 C ATOM 597 C ARG A 37 -7.660 -9.446 -1.595 1.00 0.00 C ATOM 598 O ARG A 37 -8.299 -8.515 -1.105 1.00 0.00 O ATOM 599 CB ARG A 37 -5.893 -9.057 -3.392 1.00 0.00 C ATOM 600 CG ARG A 37 -6.762 -7.970 -4.053 1.00 0.00 C ATOM 601 CD ARG A 37 -6.407 -7.759 -5.535 1.00 0.00 C ATOM 602 NE ARG A 37 -7.519 -7.177 -6.315 1.00 0.00 N ATOM 603 CZ ARG A 37 -8.296 -7.834 -7.184 1.00 0.00 C ATOM 604 NH1 ARG A 37 -8.164 -9.140 -7.370 1.00 0.00 N ATOM 605 NH2 ARG A 37 -9.197 -7.167 -7.882 1.00 0.00 N ATOM 0 H ARG A 37 -4.892 -10.899 -2.078 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.845 -8.339 -1.404 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.842 -8.798 -3.521 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -6.054 -10.003 -3.910 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.813 -8.248 -3.969 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.637 -7.031 -3.514 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.538 -7.104 -5.606 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.122 -8.715 -5.975 1.00 0.00 H new ATOM 0 HE ARG A 37 -7.712 -6.185 -6.179 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -7.461 -9.661 -6.846 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -8.766 -9.624 -8.037 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -9.296 -6.160 -7.756 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -9.794 -7.659 -8.547 1.00 0.00 H new ATOM 619 N SER A 38 -8.185 -10.638 -1.888 1.00 0.00 N ATOM 620 CA SER A 38 -9.549 -11.058 -1.609 1.00 0.00 C ATOM 621 C SER A 38 -9.886 -11.172 -0.120 1.00 0.00 C ATOM 622 O SER A 38 -11.051 -11.438 0.182 1.00 0.00 O ATOM 623 CB SER A 38 -9.818 -12.388 -2.320 1.00 0.00 C ATOM 624 OG SER A 38 -9.626 -12.248 -3.720 1.00 0.00 O ATOM 0 H SER A 38 -7.640 -11.367 -2.348 1.00 0.00 H new ATOM 0 HA SER A 38 -10.201 -10.272 -1.990 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.152 -13.157 -1.930 1.00 0.00 H new ATOM 0 HB3 SER A 38 -10.837 -12.717 -2.117 1.00 0.00 H new ATOM 0 HG SER A 38 -8.685 -12.411 -3.939 1.00 0.00 H new ATOM 630 N GLN A 39 -8.947 -10.948 0.810 1.00 0.00 N ATOM 631 CA GLN A 39 -9.331 -10.766 2.195 1.00 0.00 C ATOM 632 C GLN A 39 -9.930 -9.372 2.310 1.00 0.00 C ATOM 633 O GLN A 39 -11.151 -9.257 2.230 1.00 0.00 O ATOM 634 CB GLN A 39 -8.200 -11.035 3.184 1.00 0.00 C ATOM 635 CG GLN A 39 -7.759 -12.495 3.227 1.00 0.00 C ATOM 636 CD GLN A 39 -7.146 -12.831 4.582 1.00 0.00 C ATOM 637 OE1 GLN A 39 -7.837 -12.753 5.596 1.00 0.00 O ATOM 638 NE2 GLN A 39 -5.878 -13.196 4.659 1.00 0.00 N ATOM 0 H GLN A 39 -7.945 -10.891 0.625 1.00 0.00 H new ATOM 0 HA GLN A 39 -10.074 -11.512 2.477 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -7.344 -10.413 2.922 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -8.521 -10.732 4.181 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.614 -13.144 3.037 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -7.033 -12.685 2.436 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -5.313 -13.258 3.812 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -5.465 -13.416 5.565 1.00 0.00 H new ATOM 647 N ILE A 40 -9.102 -8.323 2.397 1.00 0.00 N ATOM 648 CA ILE A 40 -9.579 -6.953 2.589 1.00 0.00 C ATOM 649 C ILE A 40 -10.644 -6.580 1.543 1.00 0.00 C ATOM 650 O ILE A 40 -11.649 -5.962 1.902 1.00 0.00 O ATOM 651 CB ILE A 40 -8.430 -5.912 2.604 1.00 0.00 C ATOM 652 CG1 ILE A 40 -7.319 -6.172 3.646 1.00 0.00 C ATOM 653 CG2 ILE A 40 -9.029 -4.527 2.908 1.00 0.00 C ATOM 654 CD1 ILE A 40 -6.145 -6.994 3.095 1.00 0.00 C ATOM 0 H ILE A 40 -8.087 -8.402 2.336 1.00 0.00 H new ATOM 0 HA ILE A 40 -10.041 -6.925 3.576 1.00 0.00 H new ATOM 0 HB ILE A 40 -7.962 -5.980 1.622 1.00 0.00 H new ATOM 0 HG12 ILE A 40 -6.943 -5.216 4.012 1.00 0.00 H new ATOM 0 HG13 ILE A 40 -7.748 -6.694 4.501 1.00 0.00 H new ATOM 0 HG21 ILE A 40 -8.234 -3.782 2.922 1.00 0.00 H new ATOM 0 HG22 ILE A 40 -9.755 -4.268 2.138 1.00 0.00 H new ATOM 0 HG23 ILE A 40 -9.523 -4.549 3.879 1.00 0.00 H new ATOM 0 HD11 ILE A 40 -5.402 -7.139 3.880 1.00 0.00 H new ATOM 0 HD12 ILE A 40 -6.508 -7.964 2.755 1.00 0.00 H new ATOM 0 HD13 ILE A 40 -5.690 -6.464 2.258 1.00 0.00 H new ATOM 666 N ALA A 41 -10.432 -6.936 0.265 1.00 0.00 N ATOM 667 CA ALA A 41 -11.334 -6.569 -0.825 1.00 0.00 C ATOM 668 C ALA A 41 -12.689 -7.271 -0.735 1.00 0.00 C ATOM 669 O ALA A 41 -13.588 -6.902 -1.489 1.00 0.00 O ATOM 670 CB ALA A 41 -10.706 -6.858 -2.198 1.00 0.00 C ATOM 0 H ALA A 41 -9.628 -7.487 -0.035 1.00 0.00 H new ATOM 0 HA ALA A 41 -11.500 -5.497 -0.719 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -11.404 -6.573 -2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -9.785 -6.285 -2.305 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -10.482 -7.922 -2.279 1.00 0.00 H new ATOM 676 N HIS A 42 -12.869 -8.269 0.130 1.00 0.00 N ATOM 677 CA HIS A 42 -14.176 -8.846 0.407 1.00 0.00 C ATOM 678 C HIS A 42 -14.347 -8.987 1.917 1.00 0.00 C ATOM 679 O HIS A 42 -14.916 -9.972 2.385 1.00 0.00 O ATOM 680 CB HIS A 42 -14.356 -10.158 -0.374 1.00 0.00 C ATOM 681 CG HIS A 42 -15.795 -10.428 -0.745 1.00 0.00 C ATOM 682 ND1 HIS A 42 -16.503 -9.800 -1.748 1.00 0.00 N ATOM 683 CD2 HIS A 42 -16.622 -11.361 -0.181 1.00 0.00 C ATOM 684 CE1 HIS A 42 -17.734 -10.339 -1.779 1.00 0.00 C ATOM 685 NE2 HIS A 42 -17.843 -11.309 -0.857 1.00 0.00 N ATOM 0 H HIS A 42 -12.109 -8.698 0.657 1.00 0.00 H new ATOM 0 HA HIS A 42 -14.974 -8.190 0.060 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.753 -10.121 -1.281 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -13.979 -10.987 0.225 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -16.375 -12.019 0.639 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -18.523 -10.035 -2.450 1.00 0.00 H new ATOM 0 HE2 HIS A 42 -18.660 -11.895 -0.684 1.00 0.00 H new ATOM 693 N ALA A 43 -13.830 -8.026 2.688 1.00 0.00 N ATOM 694 CA ALA A 43 -13.937 -8.012 4.136 1.00 0.00 C ATOM 695 C ALA A 43 -14.531 -6.689 4.583 1.00 0.00 C ATOM 696 O ALA A 43 -15.619 -6.704 5.162 1.00 0.00 O ATOM 697 CB ALA A 43 -12.601 -8.301 4.824 1.00 0.00 C ATOM 0 H ALA A 43 -13.319 -7.228 2.311 1.00 0.00 H new ATOM 0 HA ALA A 43 -14.603 -8.820 4.440 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -12.736 -8.279 5.905 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -12.242 -9.285 4.523 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -11.871 -7.545 4.534 1.00 0.00 H new ATOM 703 N LEU A 44 -13.836 -5.571 4.331 1.00 0.00 N ATOM 704 CA LEU A 44 -14.200 -4.288 4.910 1.00 0.00 C ATOM 705 C LEU A 44 -15.353 -3.691 4.105 1.00 0.00 C ATOM 706 O LEU A 44 -16.509 -3.899 4.455 1.00 0.00 O ATOM 707 CB LEU A 44 -12.985 -3.328 4.906 1.00 0.00 C ATOM 708 CG LEU A 44 -11.829 -3.629 5.873 1.00 0.00 C ATOM 709 CD1 LEU A 44 -10.630 -2.733 5.576 1.00 0.00 C ATOM 710 CD2 LEU A 44 -12.242 -3.439 7.328 1.00 0.00 C ATOM 0 H LEU A 44 -13.016 -5.539 3.726 1.00 0.00 H new ATOM 0 HA LEU A 44 -14.512 -4.431 5.944 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -12.579 -3.307 3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -13.351 -2.324 5.124 1.00 0.00 H new ATOM 0 HG LEU A 44 -11.556 -4.673 5.723 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -9.823 -2.962 6.272 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -10.290 -2.907 4.555 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -10.920 -1.688 5.688 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -11.396 -3.662 7.978 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -12.558 -2.408 7.485 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -13.067 -4.111 7.563 1.00 0.00 H new ATOM 722 N LYS A 45 -15.028 -2.961 3.033 1.00 0.00 N ATOM 723 CA LYS A 45 -15.832 -1.928 2.373 1.00 0.00 C ATOM 724 C LYS A 45 -15.278 -1.595 0.980 1.00 0.00 C ATOM 725 O LYS A 45 -15.643 -0.565 0.415 1.00 0.00 O ATOM 726 CB LYS A 45 -15.852 -0.666 3.274 1.00 0.00 C ATOM 727 CG LYS A 45 -16.945 -0.743 4.348 1.00 0.00 C ATOM 728 CD LYS A 45 -16.496 -0.408 5.776 1.00 0.00 C ATOM 729 CE LYS A 45 -16.230 1.090 5.940 1.00 0.00 C ATOM 730 NZ LYS A 45 -15.797 1.424 7.312 1.00 0.00 N ATOM 0 H LYS A 45 -14.128 -3.087 2.569 1.00 0.00 H new ATOM 0 HA LYS A 45 -16.848 -2.297 2.232 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -14.880 -0.548 3.754 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -16.012 0.218 2.656 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -17.750 -0.063 4.071 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -17.363 -1.750 4.344 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -17.263 -0.723 6.484 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.592 -0.968 6.016 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -15.464 1.403 5.231 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -17.135 1.648 5.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -15.627 2.448 7.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -16.539 1.149 7.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -14.920 0.911 7.534 1.00 0.00 H new ATOM 744 N LEU A 46 -14.307 -2.345 0.457 1.00 0.00 N ATOM 745 CA LEU A 46 -13.549 -1.956 -0.730 1.00 0.00 C ATOM 746 C LEU A 46 -14.023 -2.809 -1.898 1.00 0.00 C ATOM 747 O LEU A 46 -14.241 -4.009 -1.749 1.00 0.00 O ATOM 748 CB LEU A 46 -12.037 -2.160 -0.537 1.00 0.00 C ATOM 749 CG LEU A 46 -11.340 -1.288 0.524 1.00 0.00 C ATOM 750 CD1 LEU A 46 -11.680 -1.727 1.943 1.00 0.00 C ATOM 751 CD2 LEU A 46 -9.819 -1.385 0.388 1.00 0.00 C ATOM 0 H LEU A 46 -14.024 -3.244 0.848 1.00 0.00 H new ATOM 0 HA LEU A 46 -13.718 -0.896 -0.918 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -11.867 -3.206 -0.280 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -11.547 -1.983 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 46 -11.693 -0.271 0.354 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -11.166 -1.083 2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -12.756 -1.654 2.099 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -11.362 -2.759 2.091 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -9.345 -0.762 1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -9.507 -2.421 0.523 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -9.520 -1.042 -0.602 1.00 0.00 H new ATOM 763 N SER A 47 -14.111 -2.204 -3.078 1.00 0.00 N ATOM 764 CA SER A 47 -14.351 -2.936 -4.308 1.00 0.00 C ATOM 765 C SER A 47 -13.067 -3.608 -4.769 1.00 0.00 C ATOM 766 O SER A 47 -12.000 -2.987 -4.768 1.00 0.00 O ATOM 767 CB SER A 47 -14.845 -1.989 -5.401 1.00 0.00 C ATOM 768 OG SER A 47 -16.218 -1.716 -5.220 1.00 0.00 O ATOM 0 H SER A 47 -14.018 -1.196 -3.204 1.00 0.00 H new ATOM 0 HA SER A 47 -15.112 -3.693 -4.119 1.00 0.00 H new ATOM 0 HB2 SER A 47 -14.275 -1.060 -5.374 1.00 0.00 H new ATOM 0 HB3 SER A 47 -14.681 -2.435 -6.382 1.00 0.00 H new ATOM 0 HG SER A 47 -16.526 -1.107 -5.923 1.00 0.00 H new ATOM 774 N GLU A 48 -13.208 -4.834 -5.275 1.00 0.00 N ATOM 775 CA GLU A 48 -12.172 -5.602 -5.953 1.00 0.00 C ATOM 776 C GLU A 48 -11.420 -4.735 -6.964 1.00 0.00 C ATOM 777 O GLU A 48 -10.187 -4.749 -6.979 1.00 0.00 O ATOM 778 CB GLU A 48 -12.816 -6.817 -6.652 1.00 0.00 C ATOM 779 CG GLU A 48 -12.323 -8.157 -6.109 1.00 0.00 C ATOM 780 CD GLU A 48 -13.142 -9.321 -6.675 1.00 0.00 C ATOM 781 OE1 GLU A 48 -13.149 -9.538 -7.909 1.00 0.00 O ATOM 782 OE2 GLU A 48 -13.814 -10.021 -5.889 1.00 0.00 O ATOM 0 H GLU A 48 -14.092 -5.340 -5.218 1.00 0.00 H new ATOM 0 HA GLU A 48 -11.448 -5.950 -5.216 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -13.899 -6.762 -6.537 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -12.606 -6.766 -7.720 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -11.272 -8.291 -6.364 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -12.389 -8.158 -5.021 1.00 0.00 H new ATOM 789 N VAL A 49 -12.154 -3.994 -7.799 1.00 0.00 N ATOM 790 CA VAL A 49 -11.578 -3.153 -8.838 1.00 0.00 C ATOM 791 C VAL A 49 -10.647 -2.125 -8.204 1.00 0.00 C ATOM 792 O VAL A 49 -9.451 -2.165 -8.475 1.00 0.00 O ATOM 793 CB VAL A 49 -12.669 -2.496 -9.709 1.00 0.00 C ATOM 794 CG1 VAL A 49 -12.004 -1.709 -10.848 1.00 0.00 C ATOM 795 CG2 VAL A 49 -13.636 -3.526 -10.310 1.00 0.00 C ATOM 0 H VAL A 49 -13.173 -3.965 -7.768 1.00 0.00 H new ATOM 0 HA VAL A 49 -10.990 -3.776 -9.512 1.00 0.00 H new ATOM 0 HB VAL A 49 -13.247 -1.834 -9.065 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -12.772 -1.243 -11.465 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -11.359 -0.937 -10.429 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.409 -2.387 -11.459 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -14.384 -3.013 -10.914 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -13.081 -4.224 -10.936 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -14.130 -4.073 -9.507 1.00 0.00 H new ATOM 805 N GLN A 50 -11.178 -1.238 -7.358 1.00 0.00 N ATOM 806 CA GLN A 50 -10.449 -0.099 -6.813 1.00 0.00 C ATOM 807 C GLN A 50 -9.155 -0.531 -6.118 1.00 0.00 C ATOM 808 O GLN A 50 -8.149 0.177 -6.167 1.00 0.00 O ATOM 809 CB GLN A 50 -11.356 0.670 -5.833 1.00 0.00 C ATOM 810 CG GLN A 50 -11.316 2.188 -6.054 1.00 0.00 C ATOM 811 CD GLN A 50 -9.911 2.764 -6.001 1.00 0.00 C ATOM 812 OE1 GLN A 50 -9.344 3.158 -7.017 1.00 0.00 O ATOM 813 NE2 GLN A 50 -9.307 2.832 -4.826 1.00 0.00 N ATOM 0 H GLN A 50 -12.142 -1.296 -7.030 1.00 0.00 H new ATOM 0 HA GLN A 50 -10.168 0.553 -7.640 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -12.382 0.318 -5.942 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -11.050 0.448 -4.811 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -11.760 2.419 -7.022 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -11.930 2.675 -5.297 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -9.785 2.503 -3.987 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -8.364 3.214 -4.759 1.00 0.00 H new ATOM 822 N VAL A 51 -9.167 -1.693 -5.463 1.00 0.00 N ATOM 823 CA VAL A 51 -8.007 -2.222 -4.759 1.00 0.00 C ATOM 824 C VAL A 51 -6.810 -2.382 -5.709 1.00 0.00 C ATOM 825 O VAL A 51 -5.684 -2.094 -5.311 1.00 0.00 O ATOM 826 CB VAL A 51 -8.432 -3.509 -4.026 1.00 0.00 C ATOM 827 CG1 VAL A 51 -7.255 -4.284 -3.440 1.00 0.00 C ATOM 828 CG2 VAL A 51 -9.374 -3.154 -2.866 1.00 0.00 C ATOM 0 H VAL A 51 -9.989 -2.294 -5.408 1.00 0.00 H new ATOM 0 HA VAL A 51 -7.652 -1.524 -4.001 1.00 0.00 H new ATOM 0 HB VAL A 51 -8.919 -4.137 -4.772 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.623 -5.179 -2.938 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -6.574 -4.571 -4.241 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.727 -3.656 -2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -9.674 -4.065 -2.349 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.859 -2.493 -2.168 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -10.259 -2.651 -3.257 1.00 0.00 H new ATOM 838 N LYS A 52 -7.015 -2.737 -6.984 1.00 0.00 N ATOM 839 CA LYS A 52 -5.938 -2.886 -7.958 1.00 0.00 C ATOM 840 C LYS A 52 -5.092 -1.615 -8.082 1.00 0.00 C ATOM 841 O LYS A 52 -3.874 -1.697 -8.241 1.00 0.00 O ATOM 842 CB LYS A 52 -6.543 -3.256 -9.319 1.00 0.00 C ATOM 843 CG LYS A 52 -7.188 -4.653 -9.343 1.00 0.00 C ATOM 844 CD LYS A 52 -7.687 -5.002 -10.749 1.00 0.00 C ATOM 845 CE LYS A 52 -9.021 -4.336 -11.095 1.00 0.00 C ATOM 846 NZ LYS A 52 -9.151 -4.135 -12.549 1.00 0.00 N ATOM 0 H LYS A 52 -7.941 -2.929 -7.366 1.00 0.00 H new ATOM 0 HA LYS A 52 -5.273 -3.678 -7.613 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -7.294 -2.513 -9.588 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -5.763 -3.211 -10.079 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -6.463 -5.398 -9.015 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.020 -4.686 -8.639 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -6.937 -4.700 -11.480 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -7.795 -6.083 -10.832 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.844 -4.954 -10.735 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -9.095 -3.376 -10.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -10.064 -3.682 -12.757 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -8.378 -3.526 -12.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -9.103 -5.055 -13.032 1.00 0.00 H new ATOM 860 N ILE A 53 -5.707 -0.437 -8.003 1.00 0.00 N ATOM 861 CA ILE A 53 -5.035 0.835 -8.244 1.00 0.00 C ATOM 862 C ILE A 53 -4.258 1.288 -7.001 1.00 0.00 C ATOM 863 O ILE A 53 -3.314 2.074 -7.105 1.00 0.00 O ATOM 864 CB ILE A 53 -6.079 1.868 -8.701 1.00 0.00 C ATOM 865 CG1 ILE A 53 -6.815 1.380 -9.978 1.00 0.00 C ATOM 866 CG2 ILE A 53 -5.470 3.244 -9.010 1.00 0.00 C ATOM 867 CD1 ILE A 53 -8.191 0.803 -9.664 1.00 0.00 C ATOM 0 H ILE A 53 -6.695 -0.339 -7.768 1.00 0.00 H new ATOM 0 HA ILE A 53 -4.295 0.724 -9.037 1.00 0.00 H new ATOM 0 HB ILE A 53 -6.771 1.972 -7.865 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.922 2.212 -10.674 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -6.210 0.623 -10.477 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -6.258 3.928 -9.327 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.987 3.637 -8.116 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -4.733 3.145 -9.807 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -8.667 0.475 -10.588 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -8.084 -0.047 -8.989 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -8.807 1.567 -9.190 1.00 0.00 H new ATOM 879 N TRP A 54 -4.557 0.744 -5.819 1.00 0.00 N ATOM 880 CA TRP A 54 -3.744 0.992 -4.634 1.00 0.00 C ATOM 881 C TRP A 54 -2.302 0.542 -4.890 1.00 0.00 C ATOM 882 O TRP A 54 -1.346 1.267 -4.590 1.00 0.00 O ATOM 883 CB TRP A 54 -4.368 0.248 -3.455 1.00 0.00 C ATOM 884 CG TRP A 54 -3.852 0.604 -2.098 1.00 0.00 C ATOM 885 CD1 TRP A 54 -4.057 1.774 -1.453 1.00 0.00 C ATOM 886 CD2 TRP A 54 -3.122 -0.247 -1.169 1.00 0.00 C ATOM 887 NE1 TRP A 54 -3.533 1.696 -0.178 1.00 0.00 N ATOM 888 CE2 TRP A 54 -2.948 0.467 0.053 1.00 0.00 C ATOM 889 CE3 TRP A 54 -2.628 -1.567 -1.229 1.00 0.00 C ATOM 890 CZ2 TRP A 54 -2.330 -0.109 1.172 1.00 0.00 C ATOM 891 CZ3 TRP A 54 -2.045 -2.170 -0.094 1.00 0.00 C ATOM 892 CH2 TRP A 54 -1.895 -1.444 1.103 1.00 0.00 C ATOM 0 H TRP A 54 -5.356 0.130 -5.661 1.00 0.00 H new ATOM 0 HA TRP A 54 -3.716 2.057 -4.401 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -5.443 0.425 -3.469 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -4.219 -0.821 -3.608 1.00 0.00 H new ATOM 0 HD1 TRP A 54 -4.554 2.637 -1.871 1.00 0.00 H new ATOM 0 HE1 TRP A 54 -3.573 2.451 0.507 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.697 -2.122 -2.153 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -2.190 0.466 2.076 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -1.711 -3.196 -0.144 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -1.446 -1.912 1.967 1.00 0.00 H new ATOM 903 N PHE A 55 -2.149 -0.606 -5.558 1.00 0.00 N ATOM 904 CA PHE A 55 -0.832 -1.152 -5.875 1.00 0.00 C ATOM 905 C PHE A 55 -0.087 -0.261 -6.878 1.00 0.00 C ATOM 906 O PHE A 55 1.141 -0.215 -6.889 1.00 0.00 O ATOM 907 CB PHE A 55 -0.928 -2.560 -6.464 1.00 0.00 C ATOM 908 CG PHE A 55 -1.443 -3.630 -5.528 1.00 0.00 C ATOM 909 CD1 PHE A 55 -2.829 -3.795 -5.356 1.00 0.00 C ATOM 910 CD2 PHE A 55 -0.548 -4.511 -4.891 1.00 0.00 C ATOM 911 CE1 PHE A 55 -3.319 -4.836 -4.555 1.00 0.00 C ATOM 912 CE2 PHE A 55 -1.039 -5.549 -4.082 1.00 0.00 C ATOM 913 CZ PHE A 55 -2.425 -5.712 -3.920 1.00 0.00 C ATOM 0 H PHE A 55 -2.928 -1.175 -5.890 1.00 0.00 H new ATOM 0 HA PHE A 55 -0.283 -1.191 -4.934 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -1.578 -2.524 -7.338 1.00 0.00 H new ATOM 0 HB3 PHE A 55 0.061 -2.855 -6.814 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -3.517 -3.119 -5.842 1.00 0.00 H new ATOM 0 HD2 PHE A 55 0.517 -4.388 -5.025 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -4.384 -4.964 -4.427 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -0.353 -6.220 -3.586 1.00 0.00 H new ATOM 0 HZ PHE A 55 -2.804 -6.514 -3.304 1.00 0.00 H new ATOM 923 N GLN A 56 -0.820 0.483 -7.712 1.00 0.00 N ATOM 924 CA GLN A 56 -0.296 1.402 -8.720 1.00 0.00 C ATOM 925 C GLN A 56 0.550 2.506 -8.066 1.00 0.00 C ATOM 926 O GLN A 56 1.402 3.113 -8.721 1.00 0.00 O ATOM 927 CB GLN A 56 -1.495 1.943 -9.528 1.00 0.00 C ATOM 928 CG GLN A 56 -1.265 2.095 -11.034 1.00 0.00 C ATOM 929 CD GLN A 56 -2.603 2.105 -11.759 1.00 0.00 C ATOM 930 OE1 GLN A 56 -3.062 3.141 -12.223 1.00 0.00 O ATOM 931 NE2 GLN A 56 -3.276 0.967 -11.822 1.00 0.00 N ATOM 0 H GLN A 56 -1.840 0.458 -7.700 1.00 0.00 H new ATOM 0 HA GLN A 56 0.381 0.893 -9.406 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -2.344 1.277 -9.374 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -1.775 2.915 -9.122 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -0.723 3.019 -11.237 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -0.647 1.276 -11.402 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -2.875 0.115 -11.429 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -4.195 0.942 -12.263 1.00 0.00 H new ATOM 940 N ASN A 57 0.373 2.735 -6.755 1.00 0.00 N ATOM 941 CA ASN A 57 1.266 3.561 -5.948 1.00 0.00 C ATOM 942 C ASN A 57 2.427 2.745 -5.397 1.00 0.00 C ATOM 943 O ASN A 57 3.579 3.157 -5.529 1.00 0.00 O ATOM 944 CB ASN A 57 0.512 4.238 -4.780 1.00 0.00 C ATOM 945 CG ASN A 57 -0.405 5.391 -5.184 1.00 0.00 C ATOM 946 OD1 ASN A 57 -0.145 6.544 -4.835 1.00 0.00 O ATOM 947 ND2 ASN A 57 -1.499 5.110 -5.881 1.00 0.00 N ATOM 0 H ASN A 57 -0.406 2.344 -6.225 1.00 0.00 H new ATOM 0 HA ASN A 57 1.659 4.336 -6.607 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -0.083 3.483 -4.266 1.00 0.00 H new ATOM 0 HB3 ASN A 57 1.243 4.610 -4.063 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.145 5.856 -6.139 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -1.694 4.148 -6.159 1.00 0.00 H new ATOM 954 N ARG A 58 2.160 1.599 -4.769 1.00 0.00 N ATOM 955 CA ARG A 58 3.198 0.821 -4.091 1.00 0.00 C ATOM 956 C ARG A 58 4.213 0.171 -5.032 1.00 0.00 C ATOM 957 O ARG A 58 5.207 -0.361 -4.536 1.00 0.00 O ATOM 958 CB ARG A 58 2.557 -0.203 -3.135 1.00 0.00 C ATOM 959 CG ARG A 58 1.843 0.463 -1.943 1.00 0.00 C ATOM 960 CD ARG A 58 2.848 1.084 -0.958 1.00 0.00 C ATOM 961 NE ARG A 58 2.208 2.035 -0.036 1.00 0.00 N ATOM 962 CZ ARG A 58 2.344 3.367 -0.005 1.00 0.00 C ATOM 963 NH1 ARG A 58 3.171 3.997 -0.832 1.00 0.00 N ATOM 964 NH2 ARG A 58 1.632 4.077 0.859 1.00 0.00 N ATOM 0 H ARG A 58 1.228 1.187 -4.716 1.00 0.00 H new ATOM 0 HA ARG A 58 3.785 1.531 -3.508 1.00 0.00 H new ATOM 0 HB2 ARG A 58 1.842 -0.812 -3.688 1.00 0.00 H new ATOM 0 HB3 ARG A 58 3.328 -0.877 -2.761 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.166 1.235 -2.309 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.233 -0.276 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 58 3.328 0.292 -0.384 1.00 0.00 H new ATOM 0 HD3 ARG A 58 3.633 1.594 -1.516 1.00 0.00 H new ATOM 0 HE ARG A 58 1.586 1.631 0.664 1.00 0.00 H new ATOM 0 HH11 ARG A 58 3.719 3.465 -1.509 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.258 5.012 -0.790 1.00 0.00 H new ATOM 0 HH21 ARG A 58 0.986 3.608 1.494 1.00 0.00 H new ATOM 0 HH22 ARG A 58 1.730 5.092 0.889 1.00 0.00 H new