USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 269 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 29 CYS SG : rot -152:sc= -1.42! USER MOD Set 1.2: A 32 CYS SG : rot 45:sc= 0.623! USER MOD Set 1.3: A 51 HIS :FLIP no HD1:sc= -6.79! C(o=-10!,f=-7.9!) USER MOD Set 1.4: A 55 HIS : no HE2:sc= -0.337 X(o=-7.9,f=-8.1) USER MOD Set 2.1: A 14 CYS SG : rot 135:sc= 0.856 USER MOD Set 2.2: A 17 CYS SG : rot -141:sc= -0.122 USER MOD Set 2.3: A 38 CYS SG : rot -47:sc= 0.838 USER MOD Set 2.4: A 41 CYS SG : rot 138:sc= -0.365 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.47 X(o=-1.5,f=-1.4) USER MOD Single : A 31 GLN : amide:sc= -0.0909 K(o=-0.091,f=-2!) USER MOD Single : A 33 HIS : no HD1:sc= -0.0494 X(o=-0.049,f=0) USER MOD Single : A 34 ASN : amide:sc= -0.068 K(o=-0.068,f=-1.6) USER MOD Single : A 35 TYR OH : rot 0:sc= -0.975 USER MOD Single : A 36 GLN : amide:sc= -0.245 K(o=-0.25,f=-2!) USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 46 HIS : no HD1:sc= -0.235 X(o=-0.24,f=0.022) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 53 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 MET CE :methyl -144:sc= -0.635 (180deg=-2.39) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 164 N CYS A 14 -9.188 -0.733 2.020 1.00 0.00 N ATOM 165 CA CYS A 14 -8.946 -2.149 2.269 1.00 0.00 C ATOM 166 C CYS A 14 -10.000 -3.011 1.580 1.00 0.00 C ATOM 167 O CYS A 14 -10.891 -2.497 0.904 1.00 0.00 O ATOM 168 CB CYS A 14 -8.945 -2.430 3.773 1.00 0.00 C ATOM 169 SG CYS A 14 -7.870 -3.815 4.270 1.00 0.00 S ATOM 0 HA CYS A 14 -7.969 -2.403 1.857 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.627 -1.530 4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -9.965 -2.643 4.093 1.00 0.00 H new ATOM 0 HG CYS A 14 -7.176 -3.472 5.315 1.00 0.00 H new ATOM 174 N SER A 15 -9.890 -4.324 1.756 1.00 0.00 N ATOM 175 CA SER A 15 -10.831 -5.257 1.148 1.00 0.00 C ATOM 176 C SER A 15 -11.986 -5.560 2.098 1.00 0.00 C ATOM 177 O SER A 15 -13.112 -5.804 1.666 1.00 0.00 O ATOM 178 CB SER A 15 -10.118 -6.555 0.764 1.00 0.00 C ATOM 179 OG SER A 15 -10.915 -7.336 -0.109 1.00 0.00 O ATOM 0 H SER A 15 -9.159 -4.765 2.314 1.00 0.00 H new ATOM 0 HA SER A 15 -11.235 -4.793 0.249 1.00 0.00 H new ATOM 0 HB2 SER A 15 -9.167 -6.323 0.284 1.00 0.00 H new ATOM 0 HB3 SER A 15 -9.890 -7.128 1.663 1.00 0.00 H new ATOM 0 HG SER A 15 -10.436 -8.159 -0.341 1.00 0.00 H new ATOM 185 N TYR A 16 -11.696 -5.544 3.394 1.00 0.00 N ATOM 186 CA TYR A 16 -12.709 -5.819 4.407 1.00 0.00 C ATOM 187 C TYR A 16 -12.996 -4.576 5.243 1.00 0.00 C ATOM 188 O TYR A 16 -14.058 -3.965 5.125 1.00 0.00 O ATOM 189 CB TYR A 16 -12.255 -6.964 5.314 1.00 0.00 C ATOM 190 CG TYR A 16 -13.301 -7.393 6.318 1.00 0.00 C ATOM 191 CD1 TYR A 16 -13.704 -6.540 7.338 1.00 0.00 C ATOM 192 CD2 TYR A 16 -13.888 -8.650 6.245 1.00 0.00 C ATOM 193 CE1 TYR A 16 -14.659 -6.928 8.258 1.00 0.00 C ATOM 194 CE2 TYR A 16 -14.845 -9.046 7.159 1.00 0.00 C ATOM 195 CZ TYR A 16 -15.227 -8.182 8.164 1.00 0.00 C ATOM 196 OH TYR A 16 -16.180 -8.572 9.077 1.00 0.00 O ATOM 0 H TYR A 16 -10.769 -5.344 3.768 1.00 0.00 H new ATOM 0 HA TYR A 16 -13.627 -6.110 3.896 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -11.984 -7.820 4.696 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -11.355 -6.658 5.848 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -13.263 -5.557 7.413 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -13.591 -9.329 5.460 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -14.959 -6.254 9.046 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -15.292 -10.027 7.087 1.00 0.00 H new ATOM 0 HH TYR A 16 -16.479 -9.482 8.869 1.00 0.00 H new ATOM 206 N CYS A 17 -12.039 -4.206 6.088 1.00 0.00 N ATOM 207 CA CYS A 17 -12.186 -3.035 6.945 1.00 0.00 C ATOM 208 C CYS A 17 -12.393 -1.774 6.112 1.00 0.00 C ATOM 209 O CYS A 17 -12.774 -0.726 6.635 1.00 0.00 O ATOM 210 CB CYS A 17 -10.955 -2.874 7.839 1.00 0.00 C ATOM 211 SG CYS A 17 -9.565 -2.008 7.040 1.00 0.00 S ATOM 0 H CYS A 17 -11.153 -4.700 6.198 1.00 0.00 H new ATOM 0 HA CYS A 17 -13.065 -3.182 7.572 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -11.241 -2.328 8.738 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -10.619 -3.861 8.158 1.00 0.00 H new ATOM 0 HG CYS A 17 -8.446 -2.570 7.389 1.00 0.00 H new ATOM 331 N ARG A 26 -0.467 -3.060 1.126 1.00 0.00 N ATOM 332 CA ARG A 26 -1.318 -4.132 0.624 1.00 0.00 C ATOM 333 C ARG A 26 -0.760 -5.497 1.014 1.00 0.00 C ATOM 334 O ARG A 26 0.291 -5.912 0.524 1.00 0.00 O ATOM 335 CB ARG A 26 -1.450 -4.038 -0.897 1.00 0.00 C ATOM 336 CG ARG A 26 -2.333 -5.117 -1.500 1.00 0.00 C ATOM 337 CD ARG A 26 -3.800 -4.885 -1.172 1.00 0.00 C ATOM 338 NE ARG A 26 -4.284 -3.612 -1.700 1.00 0.00 N ATOM 339 CZ ARG A 26 -4.618 -3.424 -2.971 1.00 0.00 C ATOM 340 NH1 ARG A 26 -4.522 -4.420 -3.840 1.00 0.00 N ATOM 341 NH2 ARG A 26 -5.051 -2.236 -3.375 1.00 0.00 N ATOM 0 HA ARG A 26 -2.304 -4.020 1.075 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -1.856 -3.061 -1.158 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.458 -4.101 -1.344 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -2.199 -5.135 -2.582 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -2.025 -6.093 -1.124 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.397 -5.699 -1.584 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -3.937 -4.905 -0.091 1.00 0.00 H new ATOM 0 HE ARG A 26 -4.370 -2.825 -1.057 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -4.191 -5.335 -3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -4.779 -4.272 -4.816 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -5.127 -1.467 -2.709 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -5.308 -2.092 -4.352 1.00 0.00 H new ATOM 355 N TYR A 27 -1.469 -6.190 1.897 1.00 0.00 N ATOM 356 CA TYR A 27 -1.043 -7.507 2.355 1.00 0.00 C ATOM 357 C TYR A 27 -1.939 -8.600 1.780 1.00 0.00 C ATOM 358 O TYR A 27 -3.070 -8.791 2.229 1.00 0.00 O ATOM 359 CB TYR A 27 -1.059 -7.570 3.883 1.00 0.00 C ATOM 360 CG TYR A 27 -0.069 -6.633 4.538 1.00 0.00 C ATOM 361 CD1 TYR A 27 1.299 -6.843 4.418 1.00 0.00 C ATOM 362 CD2 TYR A 27 -0.502 -5.540 5.278 1.00 0.00 C ATOM 363 CE1 TYR A 27 2.208 -5.991 5.015 1.00 0.00 C ATOM 364 CE2 TYR A 27 0.399 -4.681 5.877 1.00 0.00 C ATOM 365 CZ TYR A 27 1.753 -4.911 5.743 1.00 0.00 C ATOM 366 OH TYR A 27 2.654 -4.059 6.340 1.00 0.00 O ATOM 0 H TYR A 27 -2.342 -5.862 2.310 1.00 0.00 H new ATOM 0 HA TYR A 27 -0.025 -7.674 2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -2.062 -7.331 4.238 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -0.844 -8.591 4.198 1.00 0.00 H new ATOM 0 HD1 TYR A 27 1.658 -7.687 3.848 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -1.561 -5.359 5.387 1.00 0.00 H new ATOM 0 HE1 TYR A 27 3.268 -6.169 4.912 1.00 0.00 H new ATOM 0 HE2 TYR A 27 0.046 -3.834 6.447 1.00 0.00 H new ATOM 0 HH TYR A 27 2.170 -3.350 6.813 1.00 0.00 H new ATOM 376 N ARG A 28 -1.425 -9.316 0.786 1.00 0.00 N ATOM 377 CA ARG A 28 -2.178 -10.390 0.148 1.00 0.00 C ATOM 378 C ARG A 28 -1.772 -11.748 0.714 1.00 0.00 C ATOM 379 O ARG A 28 -0.598 -12.118 0.686 1.00 0.00 O ATOM 380 CB ARG A 28 -1.956 -10.368 -1.365 1.00 0.00 C ATOM 381 CG ARG A 28 -2.908 -11.270 -2.133 1.00 0.00 C ATOM 382 CD ARG A 28 -2.429 -11.501 -3.558 1.00 0.00 C ATOM 383 NE ARG A 28 -1.518 -12.639 -3.651 1.00 0.00 N ATOM 384 CZ ARG A 28 -1.302 -13.317 -4.772 1.00 0.00 C ATOM 385 NH1 ARG A 28 -1.928 -12.975 -5.889 1.00 0.00 N ATOM 386 NH2 ARG A 28 -0.457 -14.341 -4.777 1.00 0.00 N ATOM 0 H ARG A 28 -0.490 -9.172 0.404 1.00 0.00 H new ATOM 0 HA ARG A 28 -3.236 -10.231 0.355 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -2.068 -9.345 -1.725 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.931 -10.671 -1.578 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -2.999 -12.227 -1.619 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.901 -10.822 -2.150 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -3.289 -11.671 -4.206 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.927 -10.604 -3.922 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.021 -12.929 -2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -2.578 -12.189 -5.889 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -1.760 -13.498 -6.748 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.027 -14.607 -3.919 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -0.292 -14.861 -5.638 1.00 0.00 H new ATOM 400 N CYS A 29 -2.751 -12.485 1.227 1.00 0.00 N ATOM 401 CA CYS A 29 -2.497 -13.802 1.800 1.00 0.00 C ATOM 402 C CYS A 29 -1.572 -14.617 0.901 1.00 0.00 C ATOM 403 O CYS A 29 -1.397 -14.301 -0.276 1.00 0.00 O ATOM 404 CB CYS A 29 -3.814 -14.552 2.010 1.00 0.00 C ATOM 405 SG CYS A 29 -3.611 -16.335 2.326 1.00 0.00 S ATOM 0 H CYS A 29 -3.728 -12.193 1.258 1.00 0.00 H new ATOM 0 HA CYS A 29 -2.008 -13.663 2.764 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.346 -14.103 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.440 -14.419 1.128 1.00 0.00 H new ATOM 0 HG CYS A 29 -4.666 -16.972 1.913 1.00 0.00 H new ATOM 410 N GLN A 30 -0.984 -15.667 1.464 1.00 0.00 N ATOM 411 CA GLN A 30 -0.077 -16.528 0.713 1.00 0.00 C ATOM 412 C GLN A 30 -0.834 -17.330 -0.340 1.00 0.00 C ATOM 413 O GLN A 30 -0.756 -17.035 -1.532 1.00 0.00 O ATOM 414 CB GLN A 30 0.662 -17.476 1.660 1.00 0.00 C ATOM 415 CG GLN A 30 1.698 -16.782 2.530 1.00 0.00 C ATOM 416 CD GLN A 30 2.797 -17.720 2.989 1.00 0.00 C ATOM 417 OE1 GLN A 30 2.528 -18.819 3.474 1.00 0.00 O ATOM 418 NE2 GLN A 30 4.044 -17.290 2.837 1.00 0.00 N ATOM 0 H GLN A 30 -1.119 -15.942 2.437 1.00 0.00 H new ATOM 0 HA GLN A 30 0.650 -15.893 0.206 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -0.065 -17.974 2.302 1.00 0.00 H new ATOM 0 HB3 GLN A 30 1.154 -18.252 1.073 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.140 -15.956 1.973 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.205 -16.352 3.402 1.00 0.00 H new ATOM 0 HE21 GLN A 30 4.221 -16.372 2.430 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.825 -17.878 3.127 1.00 0.00 H new ATOM 427 N GLN A 31 -1.565 -18.345 0.109 1.00 0.00 N ATOM 428 CA GLN A 31 -2.336 -19.190 -0.796 1.00 0.00 C ATOM 429 C GLN A 31 -3.830 -18.925 -0.648 1.00 0.00 C ATOM 430 O GLN A 31 -4.455 -19.354 0.323 1.00 0.00 O ATOM 431 CB GLN A 31 -2.038 -20.666 -0.526 1.00 0.00 C ATOM 432 CG GLN A 31 -2.426 -21.584 -1.674 1.00 0.00 C ATOM 433 CD GLN A 31 -2.584 -23.027 -1.239 1.00 0.00 C ATOM 434 OE1 GLN A 31 -2.630 -23.327 -0.045 1.00 0.00 O ATOM 435 NE2 GLN A 31 -2.669 -23.932 -2.207 1.00 0.00 N ATOM 0 H GLN A 31 -1.640 -18.602 1.093 1.00 0.00 H new ATOM 0 HA GLN A 31 -2.043 -18.948 -1.818 1.00 0.00 H new ATOM 0 HB2 GLN A 31 -0.973 -20.782 -0.323 1.00 0.00 H new ATOM 0 HB3 GLN A 31 -2.570 -20.977 0.373 1.00 0.00 H new ATOM 0 HG2 GLN A 31 -3.361 -21.236 -2.112 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -1.667 -21.525 -2.454 1.00 0.00 H new ATOM 0 HE21 GLN A 31 -2.626 -23.640 -3.183 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -2.777 -24.919 -1.974 1.00 0.00 H new ATOM 444 N CYS A 32 -4.399 -18.214 -1.616 1.00 0.00 N ATOM 445 CA CYS A 32 -5.820 -17.891 -1.595 1.00 0.00 C ATOM 446 C CYS A 32 -6.240 -17.198 -2.888 1.00 0.00 C ATOM 447 O CYS A 32 -5.410 -16.628 -3.598 1.00 0.00 O ATOM 448 CB CYS A 32 -6.143 -16.996 -0.396 1.00 0.00 C ATOM 449 SG CYS A 32 -6.650 -17.908 1.097 1.00 0.00 S ATOM 0 H CYS A 32 -3.896 -17.850 -2.426 1.00 0.00 H new ATOM 0 HA CYS A 32 -6.378 -18.823 -1.506 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -5.266 -16.393 -0.160 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -6.939 -16.306 -0.675 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.851 -18.917 1.282 1.00 0.00 H new ATOM 454 N HIS A 33 -7.534 -17.250 -3.187 1.00 0.00 N ATOM 455 CA HIS A 33 -8.065 -16.627 -4.395 1.00 0.00 C ATOM 456 C HIS A 33 -7.983 -15.106 -4.302 1.00 0.00 C ATOM 457 O HIS A 33 -7.167 -14.478 -4.976 1.00 0.00 O ATOM 458 CB HIS A 33 -9.515 -17.058 -4.621 1.00 0.00 C ATOM 459 CG HIS A 33 -9.648 -18.446 -5.169 1.00 0.00 C ATOM 460 ND1 HIS A 33 -10.542 -19.369 -4.670 1.00 0.00 N ATOM 461 CD2 HIS A 33 -8.995 -19.065 -6.181 1.00 0.00 C ATOM 462 CE1 HIS A 33 -10.433 -20.496 -5.350 1.00 0.00 C ATOM 463 NE2 HIS A 33 -9.501 -20.338 -6.272 1.00 0.00 N ATOM 0 H HIS A 33 -8.234 -17.717 -2.610 1.00 0.00 H new ATOM 0 HA HIS A 33 -7.460 -16.955 -5.240 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -10.056 -16.996 -3.677 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.991 -16.358 -5.308 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -8.221 -18.637 -6.801 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -11.008 -21.394 -5.181 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -9.205 -21.047 -6.943 1.00 0.00 H new ATOM 471 N ASN A 34 -8.833 -14.522 -3.465 1.00 0.00 N ATOM 472 CA ASN A 34 -8.857 -13.075 -3.286 1.00 0.00 C ATOM 473 C ASN A 34 -8.935 -12.711 -1.806 1.00 0.00 C ATOM 474 O ASN A 34 -10.021 -12.512 -1.261 1.00 0.00 O ATOM 475 CB ASN A 34 -10.045 -12.467 -4.035 1.00 0.00 C ATOM 476 CG ASN A 34 -10.015 -12.781 -5.518 1.00 0.00 C ATOM 477 OD1 ASN A 34 -10.299 -13.905 -5.932 1.00 0.00 O ATOM 478 ND2 ASN A 34 -9.669 -11.786 -6.327 1.00 0.00 N ATOM 0 H ASN A 34 -9.515 -15.028 -2.900 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.932 -12.668 -3.694 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -10.973 -12.844 -3.605 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -10.045 -11.386 -3.895 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -9.631 -11.938 -7.335 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.442 -10.870 -5.940 1.00 0.00 H new ATOM 485 N TYR A 35 -7.776 -12.626 -1.162 1.00 0.00 N ATOM 486 CA TYR A 35 -7.713 -12.288 0.255 1.00 0.00 C ATOM 487 C TYR A 35 -6.652 -11.222 0.514 1.00 0.00 C ATOM 488 O TYR A 35 -5.457 -11.516 0.542 1.00 0.00 O ATOM 489 CB TYR A 35 -7.411 -13.536 1.086 1.00 0.00 C ATOM 490 CG TYR A 35 -8.024 -13.507 2.467 1.00 0.00 C ATOM 491 CD1 TYR A 35 -9.358 -13.842 2.665 1.00 0.00 C ATOM 492 CD2 TYR A 35 -7.269 -13.144 3.576 1.00 0.00 C ATOM 493 CE1 TYR A 35 -9.922 -13.815 3.925 1.00 0.00 C ATOM 494 CE2 TYR A 35 -7.824 -13.117 4.841 1.00 0.00 C ATOM 495 CZ TYR A 35 -9.151 -13.452 5.010 1.00 0.00 C ATOM 496 OH TYR A 35 -9.709 -13.426 6.268 1.00 0.00 O ATOM 0 H TYR A 35 -6.868 -12.786 -1.598 1.00 0.00 H new ATOM 0 HA TYR A 35 -8.683 -11.889 0.551 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -7.777 -14.414 0.554 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -6.331 -13.647 1.179 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -9.964 -14.129 1.818 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -6.230 -12.878 3.447 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -10.961 -14.077 4.060 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -7.222 -12.835 5.692 1.00 0.00 H new ATOM 0 HH TYR A 35 -10.651 -13.691 6.214 1.00 0.00 H new ATOM 506 N GLN A 36 -7.098 -9.985 0.703 1.00 0.00 N ATOM 507 CA GLN A 36 -6.188 -8.875 0.959 1.00 0.00 C ATOM 508 C GLN A 36 -6.542 -8.171 2.265 1.00 0.00 C ATOM 509 O GLN A 36 -7.713 -8.084 2.637 1.00 0.00 O ATOM 510 CB GLN A 36 -6.227 -7.878 -0.199 1.00 0.00 C ATOM 511 CG GLN A 36 -5.385 -8.298 -1.393 1.00 0.00 C ATOM 512 CD GLN A 36 -5.903 -7.732 -2.701 1.00 0.00 C ATOM 513 OE1 GLN A 36 -6.893 -7.001 -2.725 1.00 0.00 O ATOM 514 NE2 GLN A 36 -5.233 -8.068 -3.798 1.00 0.00 N ATOM 0 H GLN A 36 -8.084 -9.726 0.684 1.00 0.00 H new ATOM 0 HA GLN A 36 -5.179 -9.278 1.047 1.00 0.00 H new ATOM 0 HB2 GLN A 36 -7.260 -7.749 -0.521 1.00 0.00 H new ATOM 0 HB3 GLN A 36 -5.880 -6.908 0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 36 -4.357 -7.969 -1.241 1.00 0.00 H new ATOM 0 HG3 GLN A 36 -5.366 -9.386 -1.455 1.00 0.00 H new ATOM 0 HE21 GLN A 36 -4.417 -8.677 -3.731 1.00 0.00 H new ATOM 0 HE22 GLN A 36 -5.534 -7.717 -4.707 1.00 0.00 H new ATOM 523 N LEU A 37 -5.525 -7.669 2.956 1.00 0.00 N ATOM 524 CA LEU A 37 -5.729 -6.972 4.221 1.00 0.00 C ATOM 525 C LEU A 37 -4.660 -5.905 4.433 1.00 0.00 C ATOM 526 O LEU A 37 -3.639 -5.888 3.745 1.00 0.00 O ATOM 527 CB LEU A 37 -5.710 -7.967 5.383 1.00 0.00 C ATOM 528 CG LEU A 37 -6.811 -9.028 5.376 1.00 0.00 C ATOM 529 CD1 LEU A 37 -6.606 -10.018 6.512 1.00 0.00 C ATOM 530 CD2 LEU A 37 -8.182 -8.375 5.475 1.00 0.00 C ATOM 0 H LEU A 37 -4.550 -7.732 2.662 1.00 0.00 H new ATOM 0 HA LEU A 37 -6.702 -6.483 4.185 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.745 -8.474 5.386 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -5.779 -7.407 6.316 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.758 -9.573 4.433 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -7.399 -10.765 6.491 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.640 -10.510 6.396 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -6.631 -9.489 7.465 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -8.953 -9.145 5.469 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -8.247 -7.804 6.401 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -8.329 -7.707 4.626 1.00 0.00 H new ATOM 542 N CYS A 38 -4.900 -5.016 5.391 1.00 0.00 N ATOM 543 CA CYS A 38 -3.959 -3.946 5.696 1.00 0.00 C ATOM 544 C CYS A 38 -3.223 -4.225 7.004 1.00 0.00 C ATOM 545 O CYS A 38 -3.496 -5.216 7.680 1.00 0.00 O ATOM 546 CB CYS A 38 -4.689 -2.605 5.786 1.00 0.00 C ATOM 547 SG CYS A 38 -5.869 -2.492 7.169 1.00 0.00 S ATOM 0 H CYS A 38 -5.740 -5.016 5.970 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.227 -3.900 4.889 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.952 -1.808 5.885 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.223 -2.431 4.852 1.00 0.00 H new ATOM 0 HG CYS A 38 -6.601 -3.566 7.204 1.00 0.00 H new ATOM 552 N GLN A 39 -2.290 -3.344 7.351 1.00 0.00 N ATOM 553 CA GLN A 39 -1.515 -3.497 8.577 1.00 0.00 C ATOM 554 C GLN A 39 -2.426 -3.800 9.762 1.00 0.00 C ATOM 555 O GLN A 39 -2.202 -4.760 10.500 1.00 0.00 O ATOM 556 CB GLN A 39 -0.704 -2.230 8.853 1.00 0.00 C ATOM 557 CG GLN A 39 0.432 -2.438 9.841 1.00 0.00 C ATOM 558 CD GLN A 39 0.935 -1.137 10.436 1.00 0.00 C ATOM 559 OE1 GLN A 39 1.981 -0.623 10.039 1.00 0.00 O ATOM 560 NE2 GLN A 39 0.190 -0.597 11.393 1.00 0.00 N ATOM 0 H GLN A 39 -2.053 -2.518 6.801 1.00 0.00 H new ATOM 0 HA GLN A 39 -0.832 -4.336 8.444 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.294 -1.859 7.914 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.371 -1.458 9.236 1.00 0.00 H new ATOM 0 HG2 GLN A 39 0.095 -3.094 10.644 1.00 0.00 H new ATOM 0 HG3 GLN A 39 1.256 -2.946 9.340 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -0.670 -1.058 11.691 1.00 0.00 H new ATOM 0 HE22 GLN A 39 0.477 0.279 11.830 1.00 0.00 H new ATOM 569 N ASP A 40 -3.453 -2.976 9.939 1.00 0.00 N ATOM 570 CA ASP A 40 -4.398 -3.156 11.035 1.00 0.00 C ATOM 571 C ASP A 40 -5.051 -4.533 10.968 1.00 0.00 C ATOM 572 O ASP A 40 -4.913 -5.343 11.885 1.00 0.00 O ATOM 573 CB ASP A 40 -5.471 -2.067 10.996 1.00 0.00 C ATOM 574 CG ASP A 40 -6.696 -2.431 11.811 1.00 0.00 C ATOM 575 OD1 ASP A 40 -7.363 -3.428 11.464 1.00 0.00 O ATOM 576 OD2 ASP A 40 -6.988 -1.719 12.794 1.00 0.00 O ATOM 0 H ASP A 40 -3.652 -2.177 9.337 1.00 0.00 H new ATOM 0 HA ASP A 40 -3.848 -3.079 11.973 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -5.052 -1.134 11.373 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -5.766 -1.889 9.962 1.00 0.00 H new ATOM 581 N CYS A 41 -5.764 -4.792 9.877 1.00 0.00 N ATOM 582 CA CYS A 41 -6.440 -6.070 9.690 1.00 0.00 C ATOM 583 C CYS A 41 -5.554 -7.226 10.144 1.00 0.00 C ATOM 584 O CYS A 41 -5.993 -8.104 10.888 1.00 0.00 O ATOM 585 CB CYS A 41 -6.827 -6.256 8.221 1.00 0.00 C ATOM 586 SG CYS A 41 -8.348 -5.378 7.736 1.00 0.00 S ATOM 0 H CYS A 41 -5.889 -4.133 9.108 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.344 -6.067 10.300 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -6.005 -5.911 7.593 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.955 -7.320 8.022 1.00 0.00 H new ATOM 0 HG CYS A 41 -8.178 -4.828 6.570 1.00 0.00 H new ATOM 591 N PHE A 42 -4.305 -7.220 9.691 1.00 0.00 N ATOM 592 CA PHE A 42 -3.356 -8.268 10.050 1.00 0.00 C ATOM 593 C PHE A 42 -3.085 -8.265 11.552 1.00 0.00 C ATOM 594 O PHE A 42 -3.315 -9.262 12.236 1.00 0.00 O ATOM 595 CB PHE A 42 -2.045 -8.082 9.283 1.00 0.00 C ATOM 596 CG PHE A 42 -1.205 -9.326 9.224 1.00 0.00 C ATOM 597 CD1 PHE A 42 -1.752 -10.529 8.810 1.00 0.00 C ATOM 598 CD2 PHE A 42 0.133 -9.291 9.582 1.00 0.00 C ATOM 599 CE1 PHE A 42 -0.981 -11.675 8.756 1.00 0.00 C ATOM 600 CE2 PHE A 42 0.910 -10.434 9.529 1.00 0.00 C ATOM 601 CZ PHE A 42 0.352 -11.627 9.114 1.00 0.00 C ATOM 0 H PHE A 42 -3.926 -6.501 9.075 1.00 0.00 H new ATOM 0 HA PHE A 42 -3.794 -9.229 9.780 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -2.270 -7.756 8.267 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -1.468 -7.285 9.753 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -2.793 -10.572 8.526 1.00 0.00 H new ATOM 0 HD2 PHE A 42 0.574 -8.360 9.906 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -1.421 -12.607 8.434 1.00 0.00 H new ATOM 0 HE2 PHE A 42 1.952 -10.394 9.812 1.00 0.00 H new ATOM 0 HZ PHE A 42 0.957 -12.521 9.069 1.00 0.00 H new ATOM 611 N TRP A 43 -2.596 -7.138 12.056 1.00 0.00 N ATOM 612 CA TRP A 43 -2.292 -7.006 13.477 1.00 0.00 C ATOM 613 C TRP A 43 -3.376 -7.658 14.328 1.00 0.00 C ATOM 614 O TRP A 43 -3.081 -8.335 15.313 1.00 0.00 O ATOM 615 CB TRP A 43 -2.151 -5.530 13.853 1.00 0.00 C ATOM 616 CG TRP A 43 -0.777 -4.984 13.607 1.00 0.00 C ATOM 617 CD1 TRP A 43 0.003 -5.191 12.505 1.00 0.00 C ATOM 618 CD2 TRP A 43 -0.020 -4.142 14.483 1.00 0.00 C ATOM 619 NE1 TRP A 43 1.198 -4.529 12.643 1.00 0.00 N ATOM 620 CE2 TRP A 43 1.209 -3.877 13.848 1.00 0.00 C ATOM 621 CE3 TRP A 43 -0.261 -3.584 15.741 1.00 0.00 C ATOM 622 CZ2 TRP A 43 2.191 -3.080 14.430 1.00 0.00 C ATOM 623 CZ3 TRP A 43 0.715 -2.793 16.318 1.00 0.00 C ATOM 624 CH2 TRP A 43 1.928 -2.547 15.662 1.00 0.00 C ATOM 0 H TRP A 43 -2.402 -6.303 11.503 1.00 0.00 H new ATOM 0 HA TRP A 43 -1.348 -7.516 13.671 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.874 -4.946 13.283 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.401 -5.405 14.907 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.279 -5.788 11.650 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.955 -4.524 11.959 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -1.194 -3.767 16.254 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.127 -2.889 13.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 0.539 -2.358 17.291 1.00 0.00 H new ATOM 0 HH2 TRP A 43 2.670 -1.924 16.139 1.00 0.00 H new ATOM 635 N ARG A 44 -4.631 -7.451 13.942 1.00 0.00 N ATOM 636 CA ARG A 44 -5.758 -8.019 14.671 1.00 0.00 C ATOM 637 C ARG A 44 -5.974 -9.480 14.287 1.00 0.00 C ATOM 638 O ARG A 44 -6.298 -10.313 15.132 1.00 0.00 O ATOM 639 CB ARG A 44 -7.030 -7.215 14.394 1.00 0.00 C ATOM 640 CG ARG A 44 -6.929 -5.755 14.805 1.00 0.00 C ATOM 641 CD ARG A 44 -6.960 -5.599 16.317 1.00 0.00 C ATOM 642 NE ARG A 44 -8.321 -5.632 16.843 1.00 0.00 N ATOM 643 CZ ARG A 44 -8.619 -5.981 18.090 1.00 0.00 C ATOM 644 NH1 ARG A 44 -7.655 -6.324 18.934 1.00 0.00 N ATOM 645 NH2 ARG A 44 -9.882 -5.987 18.495 1.00 0.00 N ATOM 0 H ARG A 44 -4.892 -6.894 13.128 1.00 0.00 H new ATOM 0 HA ARG A 44 -5.530 -7.971 15.736 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -7.259 -7.269 13.330 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -7.864 -7.676 14.924 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -6.006 -5.328 14.413 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -7.752 -5.194 14.363 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -6.375 -6.396 16.776 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -6.487 -4.657 16.594 1.00 0.00 H new ATOM 0 HE ARG A 44 -9.085 -5.373 16.219 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -6.683 -6.320 18.626 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -7.886 -6.592 19.891 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -10.626 -5.724 17.849 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -10.109 -6.255 19.453 1.00 0.00 H new ATOM 659 N GLY A 45 -5.791 -9.783 13.006 1.00 0.00 N ATOM 660 CA GLY A 45 -5.970 -11.143 12.532 1.00 0.00 C ATOM 661 C GLY A 45 -7.356 -11.382 11.967 1.00 0.00 C ATOM 662 O GLY A 45 -8.351 -11.297 12.687 1.00 0.00 O ATOM 0 H GLY A 45 -5.522 -9.111 12.288 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -5.226 -11.358 11.765 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -5.791 -11.837 13.353 1.00 0.00 H new ATOM 666 N HIS A 46 -7.422 -11.681 10.673 1.00 0.00 N ATOM 667 CA HIS A 46 -8.697 -11.932 10.011 1.00 0.00 C ATOM 668 C HIS A 46 -8.704 -13.307 9.350 1.00 0.00 C ATOM 669 O HIS A 46 -7.664 -13.806 8.921 1.00 0.00 O ATOM 670 CB HIS A 46 -8.976 -10.850 8.968 1.00 0.00 C ATOM 671 CG HIS A 46 -9.689 -9.655 9.521 1.00 0.00 C ATOM 672 ND1 HIS A 46 -10.535 -8.868 8.767 1.00 0.00 N ATOM 673 CD2 HIS A 46 -9.679 -9.113 10.761 1.00 0.00 C ATOM 674 CE1 HIS A 46 -11.013 -7.894 9.521 1.00 0.00 C ATOM 675 NE2 HIS A 46 -10.510 -8.020 10.735 1.00 0.00 N ATOM 0 H HIS A 46 -6.608 -11.755 10.063 1.00 0.00 H new ATOM 0 HA HIS A 46 -9.482 -11.908 10.767 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -8.032 -10.528 8.529 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -9.573 -11.278 8.163 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -9.121 -9.473 11.613 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -11.699 -7.125 9.199 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -10.707 -7.406 11.525 1.00 0.00 H new ATOM 683 N ALA A 47 -9.884 -13.915 9.271 1.00 0.00 N ATOM 684 CA ALA A 47 -10.026 -15.231 8.661 1.00 0.00 C ATOM 685 C ALA A 47 -11.493 -15.637 8.569 1.00 0.00 C ATOM 686 O ALA A 47 -12.384 -14.868 8.926 1.00 0.00 O ATOM 687 CB ALA A 47 -9.238 -16.266 9.451 1.00 0.00 C ATOM 0 H ALA A 47 -10.755 -13.517 9.622 1.00 0.00 H new ATOM 0 HA ALA A 47 -9.626 -15.181 7.648 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -9.353 -17.244 8.985 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -8.183 -15.990 9.461 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -9.613 -16.306 10.474 1.00 0.00 H new ATOM 693 N GLY A 48 -11.737 -16.852 8.086 1.00 0.00 N ATOM 694 CA GLY A 48 -13.097 -17.339 7.954 1.00 0.00 C ATOM 695 C GLY A 48 -13.158 -18.746 7.393 1.00 0.00 C ATOM 696 O GLY A 48 -12.131 -19.332 7.056 1.00 0.00 O ATOM 0 H GLY A 48 -11.016 -17.507 7.784 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.583 -17.319 8.929 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -13.658 -16.668 7.304 1.00 0.00 H new ATOM 700 N GLY A 49 -14.367 -19.291 7.295 1.00 0.00 N ATOM 701 CA GLY A 49 -14.535 -20.634 6.773 1.00 0.00 C ATOM 702 C GLY A 49 -13.590 -20.933 5.626 1.00 0.00 C ATOM 703 O GLY A 49 -13.212 -22.084 5.408 1.00 0.00 O ATOM 0 H GLY A 49 -15.233 -18.826 7.568 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -14.369 -21.355 7.574 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -15.563 -20.763 6.436 1.00 0.00 H new ATOM 707 N SER A 50 -13.207 -19.894 4.891 1.00 0.00 N ATOM 708 CA SER A 50 -12.304 -20.051 3.757 1.00 0.00 C ATOM 709 C SER A 50 -10.855 -19.834 4.182 1.00 0.00 C ATOM 710 O SER A 50 -10.085 -20.786 4.313 1.00 0.00 O ATOM 711 CB SER A 50 -12.674 -19.069 2.643 1.00 0.00 C ATOM 712 OG SER A 50 -13.815 -19.513 1.930 1.00 0.00 O ATOM 0 H SER A 50 -13.508 -18.934 5.061 1.00 0.00 H new ATOM 0 HA SER A 50 -12.405 -21.069 3.382 1.00 0.00 H new ATOM 0 HB2 SER A 50 -12.869 -18.085 3.071 1.00 0.00 H new ATOM 0 HB3 SER A 50 -11.834 -18.958 1.958 1.00 0.00 H new ATOM 0 HG SER A 50 -14.032 -18.868 1.225 1.00 0.00 H new ATOM 718 N HIS A 51 -10.490 -18.574 4.395 1.00 0.00 N ATOM 719 CA HIS A 51 -9.134 -18.230 4.806 1.00 0.00 C ATOM 720 C HIS A 51 -8.845 -18.746 6.213 1.00 0.00 C ATOM 721 O HIS A 51 -9.757 -18.918 7.021 1.00 0.00 O ATOM 722 CB HIS A 51 -8.931 -16.715 4.755 1.00 0.00 C ATOM 723 CG HIS A 51 -7.577 -16.276 5.219 1.00 0.00 C ATOM 724 ND1 HIS A 51 -7.147 -15.872 6.437 1.00 0.00 N flip ATOM 725 CD2 HIS A 51 -6.479 -16.216 4.387 1.00 0.00 C flip ATOM 726 CE1 HIS A 51 -5.810 -15.579 6.320 1.00 0.00 C flip ATOM 727 NE2 HIS A 51 -5.431 -15.796 5.073 1.00 0.00 N flip ATOM 0 H HIS A 51 -11.114 -17.774 4.290 1.00 0.00 H new ATOM 0 HA HIS A 51 -8.440 -18.706 4.113 1.00 0.00 H new ATOM 0 HB2 HIS A 51 -9.085 -16.370 3.732 1.00 0.00 H new ATOM 0 HB3 HIS A 51 -9.691 -16.234 5.371 1.00 0.00 H new ATOM 0 HD2 HIS A 51 -6.476 -16.472 3.338 1.00 0.00 H new ATOM 0 HE1 HIS A 51 -5.172 -15.228 7.118 1.00 0.00 H new ATOM 0 HE2 HIS A 51 -4.490 -15.662 4.703 1.00 0.00 H new ATOM 735 N SER A 52 -7.570 -18.992 6.497 1.00 0.00 N ATOM 736 CA SER A 52 -7.161 -19.493 7.804 1.00 0.00 C ATOM 737 C SER A 52 -6.311 -18.462 8.540 1.00 0.00 C ATOM 738 O SER A 52 -5.586 -17.684 7.921 1.00 0.00 O ATOM 739 CB SER A 52 -6.380 -20.799 7.651 1.00 0.00 C ATOM 740 OG SER A 52 -6.062 -21.354 8.916 1.00 0.00 O ATOM 0 H SER A 52 -6.803 -18.853 5.840 1.00 0.00 H new ATOM 0 HA SER A 52 -8.060 -19.682 8.391 1.00 0.00 H new ATOM 0 HB2 SER A 52 -6.968 -21.513 7.075 1.00 0.00 H new ATOM 0 HB3 SER A 52 -5.464 -20.615 7.090 1.00 0.00 H new ATOM 0 HG SER A 52 -5.564 -22.189 8.791 1.00 0.00 H new ATOM 746 N ASN A 53 -6.407 -18.462 9.865 1.00 0.00 N ATOM 747 CA ASN A 53 -5.648 -17.526 10.687 1.00 0.00 C ATOM 748 C ASN A 53 -4.149 -17.771 10.546 1.00 0.00 C ATOM 749 O ASN A 53 -3.341 -16.865 10.750 1.00 0.00 O ATOM 750 CB ASN A 53 -6.061 -17.653 12.155 1.00 0.00 C ATOM 751 CG ASN A 53 -5.480 -16.549 13.016 1.00 0.00 C ATOM 752 OD1 ASN A 53 -4.492 -16.752 13.723 1.00 0.00 O ATOM 753 ND2 ASN A 53 -6.091 -15.371 12.961 1.00 0.00 N ATOM 0 H ASN A 53 -7.003 -19.100 10.393 1.00 0.00 H new ATOM 0 HA ASN A 53 -5.868 -16.516 10.341 1.00 0.00 H new ATOM 0 HB2 ASN A 53 -7.148 -17.632 12.227 1.00 0.00 H new ATOM 0 HB3 ASN A 53 -5.735 -18.620 12.539 1.00 0.00 H new ATOM 0 HD21 ASN A 53 -5.744 -14.590 13.518 1.00 0.00 H new ATOM 0 HD22 ASN A 53 -6.907 -15.247 12.361 1.00 0.00 H new ATOM 760 N GLN A 54 -3.786 -19.000 10.194 1.00 0.00 N ATOM 761 CA GLN A 54 -2.384 -19.363 10.026 1.00 0.00 C ATOM 762 C GLN A 54 -1.831 -18.806 8.718 1.00 0.00 C ATOM 763 O GLN A 54 -0.652 -18.461 8.628 1.00 0.00 O ATOM 764 CB GLN A 54 -2.222 -20.884 10.055 1.00 0.00 C ATOM 765 CG GLN A 54 -2.324 -21.480 11.450 1.00 0.00 C ATOM 766 CD GLN A 54 -2.426 -22.992 11.433 1.00 0.00 C ATOM 767 OE1 GLN A 54 -1.420 -23.695 11.539 1.00 0.00 O ATOM 768 NE2 GLN A 54 -3.644 -23.503 11.299 1.00 0.00 N ATOM 0 H GLN A 54 -4.443 -19.761 10.020 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.821 -18.929 10.852 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.985 -21.334 9.420 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -1.255 -21.146 9.627 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.450 -21.185 12.032 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.197 -21.066 11.955 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -4.450 -22.884 11.214 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.773 -24.515 11.281 1.00 0.00 H new ATOM 777 N HIS A 55 -2.689 -18.722 7.707 1.00 0.00 N ATOM 778 CA HIS A 55 -2.286 -18.206 6.403 1.00 0.00 C ATOM 779 C HIS A 55 -1.523 -16.893 6.550 1.00 0.00 C ATOM 780 O HIS A 55 -2.009 -15.949 7.172 1.00 0.00 O ATOM 781 CB HIS A 55 -3.511 -18.001 5.511 1.00 0.00 C ATOM 782 CG HIS A 55 -3.982 -19.255 4.843 1.00 0.00 C ATOM 783 ND1 HIS A 55 -4.865 -19.257 3.784 1.00 0.00 N ATOM 784 CD2 HIS A 55 -3.687 -20.553 5.087 1.00 0.00 C ATOM 785 CE1 HIS A 55 -5.094 -20.503 3.407 1.00 0.00 C ATOM 786 NE2 HIS A 55 -4.391 -21.309 4.182 1.00 0.00 N ATOM 0 H HIS A 55 -3.667 -19.004 7.765 1.00 0.00 H new ATOM 0 HA HIS A 55 -1.626 -18.939 5.938 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.323 -17.592 6.112 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.275 -17.259 4.748 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -5.277 -18.427 3.358 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -3.021 -20.925 5.852 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -5.745 -20.810 2.602 1.00 0.00 H new ATOM 794 N GLN A 56 -0.326 -16.843 5.975 1.00 0.00 N ATOM 795 CA GLN A 56 0.504 -15.646 6.044 1.00 0.00 C ATOM 796 C GLN A 56 0.078 -14.626 4.994 1.00 0.00 C ATOM 797 O GLN A 56 -0.748 -14.919 4.130 1.00 0.00 O ATOM 798 CB GLN A 56 1.978 -16.009 5.851 1.00 0.00 C ATOM 799 CG GLN A 56 2.694 -16.357 7.146 1.00 0.00 C ATOM 800 CD GLN A 56 4.203 -16.350 6.998 1.00 0.00 C ATOM 801 OE1 GLN A 56 4.871 -15.386 7.373 1.00 0.00 O ATOM 802 NE2 GLN A 56 4.748 -17.430 6.450 1.00 0.00 N ATOM 0 H GLN A 56 0.091 -17.616 5.457 1.00 0.00 H new ATOM 0 HA GLN A 56 0.373 -15.201 7.030 1.00 0.00 H new ATOM 0 HB2 GLN A 56 2.049 -16.855 5.168 1.00 0.00 H new ATOM 0 HB3 GLN A 56 2.490 -15.172 5.376 1.00 0.00 H new ATOM 0 HG2 GLN A 56 2.405 -15.645 7.919 1.00 0.00 H new ATOM 0 HG3 GLN A 56 2.370 -17.342 7.483 1.00 0.00 H new ATOM 0 HE21 GLN A 56 4.156 -18.206 6.154 1.00 0.00 H new ATOM 0 HE22 GLN A 56 5.759 -17.484 6.325 1.00 0.00 H new ATOM 811 N MET A 57 0.646 -13.427 5.074 1.00 0.00 N ATOM 812 CA MET A 57 0.325 -12.364 4.129 1.00 0.00 C ATOM 813 C MET A 57 1.595 -11.735 3.567 1.00 0.00 C ATOM 814 O MET A 57 2.533 -11.436 4.306 1.00 0.00 O ATOM 815 CB MET A 57 -0.533 -11.293 4.806 1.00 0.00 C ATOM 816 CG MET A 57 -1.784 -11.846 5.469 1.00 0.00 C ATOM 817 SD MET A 57 -3.087 -10.610 5.632 1.00 0.00 S ATOM 818 CE MET A 57 -4.138 -11.040 4.247 1.00 0.00 C ATOM 0 H MET A 57 1.331 -13.167 5.784 1.00 0.00 H new ATOM 0 HA MET A 57 -0.237 -12.802 3.304 1.00 0.00 H new ATOM 0 HB2 MET A 57 0.068 -10.778 5.555 1.00 0.00 H new ATOM 0 HB3 MET A 57 -0.823 -10.549 4.064 1.00 0.00 H new ATOM 0 HG2 MET A 57 -2.158 -12.688 4.886 1.00 0.00 H new ATOM 0 HG3 MET A 57 -1.528 -12.231 6.456 1.00 0.00 H new ATOM 0 HE1 MET A 57 -4.556 -10.132 3.812 1.00 0.00 H new ATOM 0 HE2 MET A 57 -3.551 -11.566 3.494 1.00 0.00 H new ATOM 0 HE3 MET A 57 -4.947 -11.684 4.591 1.00 0.00 H new ATOM 828 N LYS A 58 1.619 -11.535 2.253 1.00 0.00 N ATOM 829 CA LYS A 58 2.774 -10.940 1.591 1.00 0.00 C ATOM 830 C LYS A 58 2.527 -9.465 1.288 1.00 0.00 C ATOM 831 O LYS A 58 1.391 -9.051 1.064 1.00 0.00 O ATOM 832 CB LYS A 58 3.087 -11.691 0.295 1.00 0.00 C ATOM 833 CG LYS A 58 3.448 -13.151 0.510 1.00 0.00 C ATOM 834 CD LYS A 58 4.782 -13.297 1.224 1.00 0.00 C ATOM 835 CE LYS A 58 5.947 -12.984 0.298 1.00 0.00 C ATOM 836 NZ LYS A 58 7.180 -12.637 1.056 1.00 0.00 N ATOM 0 H LYS A 58 0.852 -11.776 1.626 1.00 0.00 H new ATOM 0 HA LYS A 58 3.627 -11.017 2.265 1.00 0.00 H new ATOM 0 HB2 LYS A 58 2.223 -11.633 -0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 58 3.912 -11.193 -0.214 1.00 0.00 H new ATOM 0 HG2 LYS A 58 2.667 -13.638 1.094 1.00 0.00 H new ATOM 0 HG3 LYS A 58 3.492 -13.661 -0.452 1.00 0.00 H new ATOM 0 HD2 LYS A 58 4.810 -12.629 2.085 1.00 0.00 H new ATOM 0 HD3 LYS A 58 4.882 -14.313 1.606 1.00 0.00 H new ATOM 0 HE2 LYS A 58 6.144 -13.844 -0.341 1.00 0.00 H new ATOM 0 HE3 LYS A 58 5.678 -12.155 -0.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 7.951 -12.430 0.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 7.000 -11.801 1.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 7.452 -13.437 1.662 1.00 0.00 H new ATOM 850 N GLU A 59 3.600 -8.679 1.284 1.00 0.00 N ATOM 851 CA GLU A 59 3.498 -7.251 1.008 1.00 0.00 C ATOM 852 C GLU A 59 3.654 -6.972 -0.484 1.00 0.00 C ATOM 853 O GLU A 59 4.587 -7.459 -1.123 1.00 0.00 O ATOM 854 CB GLU A 59 4.559 -6.480 1.796 1.00 0.00 C ATOM 855 CG GLU A 59 5.979 -6.742 1.322 1.00 0.00 C ATOM 856 CD GLU A 59 7.023 -6.174 2.263 1.00 0.00 C ATOM 857 OE1 GLU A 59 7.030 -4.942 2.467 1.00 0.00 O ATOM 858 OE2 GLU A 59 7.832 -6.961 2.797 1.00 0.00 O ATOM 0 H GLU A 59 4.548 -9.007 1.469 1.00 0.00 H new ATOM 0 HA GLU A 59 2.509 -6.917 1.321 1.00 0.00 H new ATOM 0 HB2 GLU A 59 4.351 -5.413 1.721 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.482 -6.747 2.850 1.00 0.00 H new ATOM 0 HG2 GLU A 59 6.132 -7.817 1.222 1.00 0.00 H new ATOM 0 HG3 GLU A 59 6.113 -6.307 0.332 1.00 0.00 H new