USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 369 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 35 CYS SG : rot 127:sc= 1.42 USER MOD Set 1.2: A 37 HIS : no HD1:sc= -0.954 K(o=-11,f=-15) USER MOD Set 1.3: A 54 CYS SG : rot -165:sc= -3.7! USER MOD Set 1.4: A 57 CYS SG : rot -142:sc= -8.16! USER MOD Set 2.1: A 17 CYS SG : rot 38:sc= 0.702 USER MOD Set 2.2: A 20 CYS SG : rot 26:sc= -3.71! USER MOD Set 2.3: A 40 HIS : no HE2:sc= -0.788 X(o=-8.6,f=-8.9) USER MOD Set 2.4: A 43 CYS SG : rot -177:sc= -4.8! USER MOD Single : A 16 LYS NZ :NH3+ -166:sc= -0.0137 (180deg=-0.204) USER MOD Single : A 18 THR OG1 : rot -86:sc= 1.13 USER MOD Single : A 22 SER OG : rot 180:sc= -0.0452 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.462 X(o=-0.46,f=-0.023) USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.72) USER MOD Single : A 50 THR OG1 : rot -79:sc= 0.582 USER MOD Single : A 51 ASN : amide:sc= 0.00622 X(o=0.0062,f=0) USER MOD Single : A 52 LYS NZ :NH3+ -161:sc= -0.0368 (180deg=-0.396) USER MOD Single : A 53 LYS NZ :NH3+ 142:sc= 1.18 (180deg=-0.393) USER MOD ----------------------------------------------------------------- ATOM 185 N GLU A 14 -1.506 -8.170 3.978 1.00 0.47 N ATOM 186 CA GLU A 14 -1.227 -7.942 2.572 1.00 0.62 C ATOM 187 C GLU A 14 -2.235 -8.691 1.697 1.00 0.89 C ATOM 188 O GLU A 14 -2.434 -9.895 1.846 1.00 1.36 O ATOM 189 CB GLU A 14 0.230 -8.309 2.241 1.00 1.05 C ATOM 190 CG GLU A 14 0.558 -9.810 2.151 1.00 1.67 C ATOM 191 CD GLU A 14 0.294 -10.444 0.775 1.00 3.01 C ATOM 192 OE1 GLU A 14 -0.101 -9.709 -0.161 1.00 4.12 O ATOM 193 OE2 GLU A 14 0.551 -11.663 0.657 1.00 3.76 O ATOM 0 HA GLU A 14 -1.342 -6.880 2.354 1.00 0.62 H new ATOM 0 HB2 GLU A 14 0.491 -7.845 1.289 1.00 1.05 H new ATOM 0 HB3 GLU A 14 0.874 -7.864 2.999 1.00 1.05 H new ATOM 0 HG2 GLU A 14 1.608 -9.955 2.407 1.00 1.67 H new ATOM 0 HG3 GLU A 14 -0.029 -10.342 2.900 1.00 1.67 H new ATOM 200 N GLU A 15 -2.888 -7.962 0.799 1.00 0.90 N ATOM 201 CA GLU A 15 -3.570 -8.549 -0.328 1.00 1.09 C ATOM 202 C GLU A 15 -3.251 -7.718 -1.570 1.00 1.04 C ATOM 203 O GLU A 15 -2.790 -6.582 -1.460 1.00 1.96 O ATOM 204 CB GLU A 15 -5.091 -8.621 -0.103 1.00 1.50 C ATOM 205 CG GLU A 15 -5.550 -9.790 0.782 1.00 1.68 C ATOM 206 CD GLU A 15 -7.078 -9.955 0.743 1.00 2.28 C ATOM 207 OE1 GLU A 15 -7.653 -9.791 -0.360 1.00 2.86 O ATOM 208 OE2 GLU A 15 -7.661 -10.249 1.811 1.00 3.08 O ATOM 0 H GLU A 15 -2.954 -6.945 0.840 1.00 0.90 H new ATOM 0 HA GLU A 15 -3.223 -9.574 -0.458 1.00 1.09 H new ATOM 0 HB2 GLU A 15 -5.423 -7.687 0.350 1.00 1.50 H new ATOM 0 HB3 GLU A 15 -5.585 -8.699 -1.071 1.00 1.50 H new ATOM 0 HG2 GLU A 15 -5.074 -10.711 0.446 1.00 1.68 H new ATOM 0 HG3 GLU A 15 -5.227 -9.620 1.809 1.00 1.68 H new ATOM 215 N LYS A 16 -3.539 -8.306 -2.738 1.00 0.88 N ATOM 216 CA LYS A 16 -3.467 -7.737 -4.086 1.00 0.78 C ATOM 217 C LYS A 16 -3.411 -6.205 -4.121 1.00 0.81 C ATOM 218 O LYS A 16 -4.350 -5.537 -3.688 1.00 1.26 O ATOM 219 CB LYS A 16 -4.574 -8.275 -4.987 1.00 0.89 C ATOM 220 CG LYS A 16 -5.831 -8.739 -4.267 1.00 1.77 C ATOM 221 CD LYS A 16 -6.606 -7.615 -3.568 1.00 2.73 C ATOM 222 CE LYS A 16 -7.911 -8.137 -2.959 1.00 3.94 C ATOM 223 NZ LYS A 16 -8.872 -8.574 -3.992 1.00 4.38 N ATOM 0 H LYS A 16 -3.855 -9.275 -2.764 1.00 0.88 H new ATOM 0 HA LYS A 16 -2.509 -8.072 -4.484 1.00 0.78 H new ATOM 0 HB2 LYS A 16 -4.850 -7.498 -5.700 1.00 0.89 H new ATOM 0 HB3 LYS A 16 -4.177 -9.110 -5.564 1.00 0.89 H new ATOM 0 HG2 LYS A 16 -6.489 -9.226 -4.986 1.00 1.77 H new ATOM 0 HG3 LYS A 16 -5.556 -9.490 -3.527 1.00 1.77 H new ATOM 0 HD2 LYS A 16 -5.987 -7.175 -2.786 1.00 2.73 H new ATOM 0 HD3 LYS A 16 -6.827 -6.823 -4.283 1.00 2.73 H new ATOM 0 HE2 LYS A 16 -7.691 -8.972 -2.293 1.00 3.94 H new ATOM 0 HE3 LYS A 16 -8.365 -7.355 -2.351 1.00 3.94 H new ATOM 0 HZ1 LYS A 16 -9.812 -8.693 -3.563 1.00 4.38 H new ATOM 0 HZ2 LYS A 16 -8.923 -7.858 -4.744 1.00 4.38 H new ATOM 0 HZ3 LYS A 16 -8.559 -9.479 -4.397 1.00 4.38 H new ATOM 237 N CYS A 17 -2.321 -5.661 -4.663 1.00 0.46 N ATOM 238 CA CYS A 17 -2.002 -4.253 -4.570 1.00 0.30 C ATOM 239 C CYS A 17 -3.063 -3.415 -5.272 1.00 0.46 C ATOM 240 O CYS A 17 -3.224 -3.401 -6.488 1.00 1.18 O ATOM 241 CB CYS A 17 -0.644 -3.981 -5.187 1.00 0.33 C ATOM 242 SG CYS A 17 0.027 -2.334 -4.812 1.00 0.37 S ATOM 0 H CYS A 17 -1.631 -6.202 -5.184 1.00 0.46 H new ATOM 0 HA CYS A 17 -1.978 -3.977 -3.516 1.00 0.30 H new ATOM 0 HB2 CYS A 17 0.060 -4.736 -4.837 1.00 0.33 H new ATOM 0 HB3 CYS A 17 -0.720 -4.093 -6.269 1.00 0.33 H new ATOM 0 HG CYS A 17 -0.271 -2.012 -3.588 1.00 0.37 H new ATOM 247 N THR A 18 -3.756 -2.644 -4.470 1.00 0.38 N ATOM 248 CA THR A 18 -4.900 -1.882 -4.917 1.00 0.35 C ATOM 249 C THR A 18 -4.446 -0.652 -5.678 1.00 0.29 C ATOM 250 O THR A 18 -5.116 -0.227 -6.611 1.00 0.35 O ATOM 251 CB THR A 18 -5.776 -1.507 -3.728 1.00 0.52 C ATOM 252 OG1 THR A 18 -4.994 -0.916 -2.717 1.00 2.63 O ATOM 253 CG2 THR A 18 -6.471 -2.742 -3.149 1.00 2.11 C ATOM 0 H THR A 18 -3.541 -2.526 -3.480 1.00 0.38 H new ATOM 0 HA THR A 18 -5.495 -2.494 -5.595 1.00 0.35 H new ATOM 0 HB THR A 18 -6.529 -0.802 -4.080 1.00 0.52 H new ATOM 0 HG1 THR A 18 -4.607 -1.616 -2.151 1.00 2.63 H new ATOM 0 HG21 THR A 18 -7.090 -2.447 -2.302 1.00 2.11 H new ATOM 0 HG22 THR A 18 -7.098 -3.199 -3.915 1.00 2.11 H new ATOM 0 HG23 THR A 18 -5.721 -3.460 -2.818 1.00 2.11 H new ATOM 261 N ILE A 19 -3.295 -0.091 -5.309 1.00 0.26 N ATOM 262 CA ILE A 19 -2.739 1.069 -5.964 1.00 0.30 C ATOM 263 C ILE A 19 -2.290 0.675 -7.365 1.00 0.35 C ATOM 264 O ILE A 19 -2.483 1.436 -8.307 1.00 0.44 O ATOM 265 CB ILE A 19 -1.603 1.616 -5.088 1.00 0.32 C ATOM 266 CG1 ILE A 19 -2.172 2.200 -3.780 1.00 0.31 C ATOM 267 CG2 ILE A 19 -0.816 2.696 -5.825 1.00 0.40 C ATOM 268 CD1 ILE A 19 -2.051 1.235 -2.603 1.00 0.31 C ATOM 0 H ILE A 19 -2.725 -0.440 -4.539 1.00 0.26 H new ATOM 0 HA ILE A 19 -3.473 1.866 -6.082 1.00 0.30 H new ATOM 0 HB ILE A 19 -0.931 0.789 -4.856 1.00 0.32 H new ATOM 0 HG12 ILE A 19 -1.648 3.125 -3.541 1.00 0.31 H new ATOM 0 HG13 ILE A 19 -3.221 2.457 -3.928 1.00 0.31 H new ATOM 0 HG21 ILE A 19 -0.017 3.067 -5.182 1.00 0.40 H new ATOM 0 HG22 ILE A 19 -0.385 2.276 -6.734 1.00 0.40 H new ATOM 0 HG23 ILE A 19 -1.483 3.518 -6.086 1.00 0.40 H new ATOM 0 HD11 ILE A 19 -2.467 1.698 -1.708 1.00 0.31 H new ATOM 0 HD12 ILE A 19 -2.598 0.319 -2.826 1.00 0.31 H new ATOM 0 HD13 ILE A 19 -1.001 0.998 -2.434 1.00 0.31 H new ATOM 280 N CYS A 20 -1.726 -0.526 -7.512 1.00 0.35 N ATOM 281 CA CYS A 20 -1.346 -1.019 -8.828 1.00 0.43 C ATOM 282 C CYS A 20 -2.542 -1.636 -9.571 1.00 0.31 C ATOM 283 O CYS A 20 -2.352 -2.210 -10.641 1.00 0.37 O ATOM 284 CB CYS A 20 -0.237 -2.065 -8.697 1.00 0.64 C ATOM 285 SG CYS A 20 1.281 -1.348 -7.998 1.00 0.91 S ATOM 0 H CYS A 20 -1.526 -1.165 -6.743 1.00 0.35 H new ATOM 0 HA CYS A 20 -0.987 -0.167 -9.406 1.00 0.43 H new ATOM 0 HB2 CYS A 20 -0.580 -2.882 -8.062 1.00 0.64 H new ATOM 0 HB3 CYS A 20 -0.021 -2.492 -9.677 1.00 0.64 H new ATOM 0 HG CYS A 20 0.977 -0.318 -7.265 1.00 0.91 H new ATOM 290 N LEU A 21 -3.754 -1.571 -9.003 1.00 0.30 N ATOM 291 CA LEU A 21 -4.947 -2.294 -9.445 1.00 0.37 C ATOM 292 C LEU A 21 -4.640 -3.719 -9.926 1.00 0.45 C ATOM 293 O LEU A 21 -5.192 -4.192 -10.917 1.00 0.76 O ATOM 294 CB LEU A 21 -5.769 -1.489 -10.452 1.00 0.45 C ATOM 295 CG LEU A 21 -6.671 -0.470 -9.748 1.00 0.59 C ATOM 296 CD1 LEU A 21 -5.943 0.844 -9.491 1.00 0.80 C ATOM 297 CD2 LEU A 21 -7.914 -0.198 -10.597 1.00 0.93 C ATOM 0 H LEU A 21 -3.934 -0.986 -8.187 1.00 0.30 H new ATOM 0 HA LEU A 21 -5.576 -2.415 -8.563 1.00 0.37 H new ATOM 0 HB2 LEU A 21 -5.100 -0.971 -11.139 1.00 0.45 H new ATOM 0 HB3 LEU A 21 -6.379 -2.166 -11.050 1.00 0.45 H new ATOM 0 HG LEU A 21 -6.959 -0.896 -8.787 1.00 0.59 H new ATOM 0 HD11 LEU A 21 -6.615 1.541 -8.991 1.00 0.80 H new ATOM 0 HD12 LEU A 21 -5.074 0.661 -8.859 1.00 0.80 H new ATOM 0 HD13 LEU A 21 -5.618 1.271 -10.440 1.00 0.80 H new ATOM 0 HD21 LEU A 21 -8.550 0.527 -10.089 1.00 0.93 H new ATOM 0 HD22 LEU A 21 -7.613 0.199 -11.566 1.00 0.93 H new ATOM 0 HD23 LEU A 21 -8.466 -1.126 -10.741 1.00 0.93 H new ATOM 309 N SER A 22 -3.775 -4.432 -9.210 1.00 0.36 N ATOM 310 CA SER A 22 -3.389 -5.783 -9.587 1.00 0.41 C ATOM 311 C SER A 22 -2.691 -6.497 -8.430 1.00 0.39 C ATOM 312 O SER A 22 -2.355 -5.902 -7.413 1.00 0.41 O ATOM 313 CB SER A 22 -2.473 -5.731 -10.814 1.00 0.49 C ATOM 314 OG SER A 22 -2.337 -7.028 -11.365 1.00 1.49 O ATOM 0 H SER A 22 -3.327 -4.091 -8.360 1.00 0.36 H new ATOM 0 HA SER A 22 -4.288 -6.348 -9.832 1.00 0.41 H new ATOM 0 HB2 SER A 22 -2.886 -5.051 -11.559 1.00 0.49 H new ATOM 0 HB3 SER A 22 -1.495 -5.341 -10.533 1.00 0.49 H new ATOM 0 HG SER A 22 -1.752 -6.990 -12.150 1.00 1.49 H new ATOM 320 N ILE A 23 -2.471 -7.799 -8.586 1.00 0.46 N ATOM 321 CA ILE A 23 -1.735 -8.619 -7.649 1.00 0.47 C ATOM 322 C ILE A 23 -0.338 -8.063 -7.381 1.00 0.43 C ATOM 323 O ILE A 23 0.266 -7.402 -8.224 1.00 0.45 O ATOM 324 CB ILE A 23 -1.740 -10.085 -8.108 1.00 0.55 C ATOM 325 CG1 ILE A 23 -1.267 -10.343 -9.548 1.00 0.61 C ATOM 326 CG2 ILE A 23 -3.152 -10.662 -7.964 1.00 0.77 C ATOM 327 CD1 ILE A 23 0.234 -10.571 -9.596 1.00 2.20 C ATOM 0 H ILE A 23 -2.813 -8.321 -9.393 1.00 0.46 H new ATOM 0 HA ILE A 23 -2.239 -8.590 -6.683 1.00 0.47 H new ATOM 0 HB ILE A 23 -1.012 -10.573 -7.460 1.00 0.55 H new ATOM 0 HG12 ILE A 23 -1.784 -11.213 -9.954 1.00 0.61 H new ATOM 0 HG13 ILE A 23 -1.530 -9.493 -10.178 1.00 0.61 H new ATOM 0 HG21 ILE A 23 -3.155 -11.702 -8.290 1.00 0.77 H new ATOM 0 HG22 ILE A 23 -3.463 -10.608 -6.921 1.00 0.77 H new ATOM 0 HG23 ILE A 23 -3.844 -10.087 -8.579 1.00 0.77 H new ATOM 0 HD11 ILE A 23 0.542 -10.751 -10.626 1.00 2.20 H new ATOM 0 HD12 ILE A 23 0.748 -9.690 -9.212 1.00 2.20 H new ATOM 0 HD13 ILE A 23 0.490 -11.436 -8.984 1.00 2.20 H new ATOM 339 N LEU A 24 0.165 -8.319 -6.172 1.00 0.47 N ATOM 340 CA LEU A 24 1.553 -8.091 -5.849 1.00 0.50 C ATOM 341 C LEU A 24 2.429 -9.051 -6.635 1.00 0.62 C ATOM 342 O LEU A 24 1.984 -10.095 -7.104 1.00 0.70 O ATOM 343 CB LEU A 24 1.783 -8.295 -4.344 1.00 0.61 C ATOM 344 CG LEU A 24 1.502 -7.037 -3.520 1.00 0.49 C ATOM 345 CD1 LEU A 24 1.682 -7.302 -2.027 1.00 0.61 C ATOM 346 CD2 LEU A 24 2.434 -5.888 -3.897 1.00 0.58 C ATOM 0 H LEU A 24 -0.387 -8.689 -5.398 1.00 0.47 H new ATOM 0 HA LEU A 24 1.814 -7.066 -6.114 1.00 0.50 H new ATOM 0 HB2 LEU A 24 1.144 -9.104 -3.991 1.00 0.61 H new ATOM 0 HB3 LEU A 24 2.814 -8.608 -4.179 1.00 0.61 H new ATOM 0 HG LEU A 24 0.470 -6.762 -3.737 1.00 0.49 H new ATOM 0 HD11 LEU A 24 1.475 -6.389 -1.468 1.00 0.61 H new ATOM 0 HD12 LEU A 24 0.993 -8.085 -1.711 1.00 0.61 H new ATOM 0 HD13 LEU A 24 2.706 -7.621 -1.835 1.00 0.61 H new ATOM 0 HD21 LEU A 24 2.200 -5.015 -3.288 1.00 0.58 H new ATOM 0 HD22 LEU A 24 3.468 -6.186 -3.722 1.00 0.58 H new ATOM 0 HD23 LEU A 24 2.301 -5.642 -4.950 1.00 0.58 H new ATOM 410 N ASP A 29 11.543 -4.826 -2.894 1.00 0.45 N ATOM 411 CA ASP A 29 11.158 -4.890 -1.495 1.00 0.48 C ATOM 412 C ASP A 29 9.845 -4.133 -1.322 1.00 0.46 C ATOM 413 O ASP A 29 9.572 -3.154 -2.024 1.00 0.58 O ATOM 414 CB ASP A 29 12.269 -4.316 -0.603 1.00 0.84 C ATOM 415 CG ASP A 29 12.020 -4.576 0.886 1.00 1.39 C ATOM 416 OD1 ASP A 29 11.111 -5.375 1.200 1.00 2.64 O ATOM 417 OD2 ASP A 29 12.740 -3.972 1.714 1.00 1.85 O ATOM 0 HA ASP A 29 11.013 -5.926 -1.190 1.00 0.48 H new ATOM 0 HB2 ASP A 29 13.224 -4.755 -0.890 1.00 0.84 H new ATOM 0 HB3 ASP A 29 12.348 -3.242 -0.773 1.00 0.84 H new ATOM 422 N VAL A 30 9.006 -4.583 -0.397 1.00 0.46 N ATOM 423 CA VAL A 30 7.685 -4.042 -0.189 1.00 0.41 C ATOM 424 C VAL A 30 7.645 -3.221 1.087 1.00 0.40 C ATOM 425 O VAL A 30 8.628 -3.169 1.828 1.00 0.48 O ATOM 426 CB VAL A 30 6.662 -5.169 -0.182 1.00 0.41 C ATOM 427 CG1 VAL A 30 6.533 -5.737 -1.585 1.00 0.48 C ATOM 428 CG2 VAL A 30 7.016 -6.267 0.805 1.00 0.46 C ATOM 0 H VAL A 30 9.237 -5.348 0.237 1.00 0.46 H new ATOM 0 HA VAL A 30 7.431 -3.370 -1.009 1.00 0.41 H new ATOM 0 HB VAL A 30 5.707 -4.754 0.142 1.00 0.41 H new ATOM 0 HG11 VAL A 30 5.801 -6.545 -1.585 1.00 0.48 H new ATOM 0 HG12 VAL A 30 6.206 -4.952 -2.267 1.00 0.48 H new ATOM 0 HG13 VAL A 30 7.499 -6.123 -1.912 1.00 0.48 H new ATOM 0 HG21 VAL A 30 6.255 -7.046 0.771 1.00 0.46 H new ATOM 0 HG22 VAL A 30 7.984 -6.694 0.543 1.00 0.46 H new ATOM 0 HG23 VAL A 30 7.064 -5.850 1.811 1.00 0.46 H new ATOM 438 N ARG A 31 6.516 -2.554 1.344 1.00 0.34 N ATOM 439 CA ARG A 31 6.384 -1.762 2.558 1.00 0.39 C ATOM 440 C ARG A 31 4.928 -1.554 2.925 1.00 0.35 C ATOM 441 O ARG A 31 4.071 -1.414 2.059 1.00 0.36 O ATOM 442 CB ARG A 31 7.105 -0.412 2.420 1.00 0.46 C ATOM 443 CG ARG A 31 7.985 -0.078 3.636 1.00 0.64 C ATOM 444 CD ARG A 31 9.122 -1.100 3.625 1.00 1.43 C ATOM 445 NE ARG A 31 10.239 -0.837 4.527 1.00 1.91 N ATOM 446 CZ ARG A 31 11.332 -1.611 4.450 1.00 2.67 C ATOM 447 NH1 ARG A 31 11.345 -2.634 3.593 1.00 3.30 N ATOM 448 NH2 ARG A 31 12.394 -1.362 5.214 1.00 3.14 N ATOM 0 H ARG A 31 5.697 -2.549 0.736 1.00 0.34 H new ATOM 0 HA ARG A 31 6.858 -2.320 3.365 1.00 0.39 H new ATOM 0 HB2 ARG A 31 7.724 -0.426 1.523 1.00 0.46 H new ATOM 0 HB3 ARG A 31 6.365 0.377 2.285 1.00 0.46 H new ATOM 0 HG2 ARG A 31 8.373 0.938 3.570 1.00 0.64 H new ATOM 0 HG3 ARG A 31 7.412 -0.141 4.561 1.00 0.64 H new ATOM 0 HD2 ARG A 31 8.706 -2.077 3.872 1.00 1.43 H new ATOM 0 HD3 ARG A 31 9.511 -1.167 2.609 1.00 1.43 H new ATOM 0 HE ARG A 31 10.189 -0.077 5.205 1.00 1.91 H new ATOM 0 HH11 ARG A 31 10.531 -2.819 3.007 1.00 3.30 H new ATOM 0 HH12 ARG A 31 12.169 -3.231 3.524 1.00 3.30 H new ATOM 0 HH21 ARG A 31 12.381 -0.577 5.865 1.00 3.14 H new ATOM 0 HH22 ARG A 31 13.220 -1.956 5.148 1.00 3.14 H new ATOM 462 N ARG A 32 4.649 -1.510 4.224 1.00 0.39 N ATOM 463 CA ARG A 32 3.305 -1.333 4.711 1.00 0.40 C ATOM 464 C ARG A 32 3.113 0.081 5.193 1.00 0.40 C ATOM 465 O ARG A 32 4.064 0.718 5.642 1.00 0.48 O ATOM 466 CB ARG A 32 3.018 -2.370 5.798 1.00 0.56 C ATOM 467 CG ARG A 32 3.767 -2.131 7.118 1.00 0.75 C ATOM 468 CD ARG A 32 3.796 -3.456 7.877 1.00 1.39 C ATOM 469 NE ARG A 32 4.303 -3.317 9.254 1.00 1.94 N ATOM 470 CZ ARG A 32 4.907 -4.296 9.940 1.00 2.21 C ATOM 471 NH1 ARG A 32 5.158 -5.473 9.366 1.00 2.81 N ATOM 472 NH2 ARG A 32 5.266 -4.098 11.206 1.00 2.77 N ATOM 0 H ARG A 32 5.352 -1.597 4.958 1.00 0.39 H new ATOM 0 HA ARG A 32 2.587 -1.493 3.906 1.00 0.40 H new ATOM 0 HB2 ARG A 32 1.947 -2.380 5.999 1.00 0.56 H new ATOM 0 HB3 ARG A 32 3.281 -3.358 5.419 1.00 0.56 H new ATOM 0 HG2 ARG A 32 4.780 -1.778 6.925 1.00 0.75 H new ATOM 0 HG3 ARG A 32 3.268 -1.362 7.708 1.00 0.75 H new ATOM 0 HD2 ARG A 32 2.790 -3.874 7.906 1.00 1.39 H new ATOM 0 HD3 ARG A 32 4.421 -4.166 7.335 1.00 1.39 H new ATOM 0 HE ARG A 32 4.186 -2.415 9.715 1.00 1.94 H new ATOM 0 HH11 ARG A 32 4.890 -5.635 8.395 1.00 2.81 H new ATOM 0 HH12 ARG A 32 5.619 -6.212 9.898 1.00 2.81 H new ATOM 0 HH21 ARG A 32 5.081 -3.201 11.654 1.00 2.77 H new ATOM 0 HH22 ARG A 32 5.726 -4.844 11.728 1.00 2.77 H new ATOM 486 N LEU A 33 1.880 0.571 5.102 1.00 0.38 N ATOM 487 CA LEU A 33 1.585 1.827 5.765 1.00 0.45 C ATOM 488 C LEU A 33 1.556 1.529 7.261 1.00 0.53 C ATOM 489 O LEU A 33 1.060 0.469 7.642 1.00 0.60 O ATOM 490 CB LEU A 33 0.230 2.418 5.345 1.00 0.54 C ATOM 491 CG LEU A 33 -0.054 2.442 3.847 1.00 0.51 C ATOM 492 CD1 LEU A 33 -0.816 1.199 3.379 1.00 0.85 C ATOM 493 CD2 LEU A 33 -0.871 3.679 3.477 1.00 1.10 C ATOM 0 H LEU A 33 1.105 0.139 4.600 1.00 0.38 H new ATOM 0 HA LEU A 33 2.343 2.562 5.493 1.00 0.45 H new ATOM 0 HB2 LEU A 33 -0.560 1.849 5.835 1.00 0.54 H new ATOM 0 HB3 LEU A 33 0.169 3.439 5.723 1.00 0.54 H new ATOM 0 HG LEU A 33 0.915 2.463 3.349 1.00 0.51 H new ATOM 0 HD11 LEU A 33 -0.994 1.264 2.306 1.00 0.85 H new ATOM 0 HD12 LEU A 33 -0.227 0.308 3.596 1.00 0.85 H new ATOM 0 HD13 LEU A 33 -1.771 1.139 3.902 1.00 0.85 H new ATOM 0 HD21 LEU A 33 -1.064 3.680 2.404 1.00 1.10 H new ATOM 0 HD22 LEU A 33 -1.818 3.664 4.016 1.00 1.10 H new ATOM 0 HD23 LEU A 33 -0.314 4.577 3.746 1.00 1.10 H new ATOM 505 N PRO A 34 1.932 2.479 8.127 1.00 0.66 N ATOM 506 CA PRO A 34 1.789 2.329 9.572 1.00 0.82 C ATOM 507 C PRO A 34 0.323 2.276 10.045 1.00 0.74 C ATOM 508 O PRO A 34 0.068 2.269 11.243 1.00 0.93 O ATOM 509 CB PRO A 34 2.575 3.496 10.177 1.00 0.99 C ATOM 510 CG PRO A 34 2.630 4.550 9.071 1.00 0.91 C ATOM 511 CD PRO A 34 2.580 3.732 7.780 1.00 0.75 C ATOM 0 HA PRO A 34 2.182 1.369 9.905 1.00 0.82 H new ATOM 0 HB2 PRO A 34 2.082 3.884 11.068 1.00 0.99 H new ATOM 0 HB3 PRO A 34 3.576 3.185 10.476 1.00 0.99 H new ATOM 0 HG2 PRO A 34 1.791 5.243 9.138 1.00 0.91 H new ATOM 0 HG3 PRO A 34 3.541 5.145 9.132 1.00 0.91 H new ATOM 0 HD2 PRO A 34 2.022 4.259 7.005 1.00 0.75 H new ATOM 0 HD3 PRO A 34 3.582 3.558 7.389 1.00 0.75 H new ATOM 519 N CYS A 35 -0.639 2.200 9.119 1.00 0.63 N ATOM 520 CA CYS A 35 -2.005 1.776 9.375 1.00 0.70 C ATOM 521 C CYS A 35 -2.001 0.331 9.889 1.00 0.77 C ATOM 522 O CYS A 35 -2.575 0.061 10.938 1.00 1.04 O ATOM 523 CB CYS A 35 -2.780 1.857 8.052 1.00 0.74 C ATOM 524 SG CYS A 35 -4.422 1.097 8.195 1.00 1.33 S ATOM 0 H CYS A 35 -0.475 2.441 8.142 1.00 0.63 H new ATOM 0 HA CYS A 35 -2.473 2.414 10.125 1.00 0.70 H new ATOM 0 HB2 CYS A 35 -2.886 2.900 7.754 1.00 0.74 H new ATOM 0 HB3 CYS A 35 -2.214 1.357 7.266 1.00 0.74 H new ATOM 0 HG CYS A 35 -5.327 1.940 7.795 1.00 1.33 H new ATOM 529 N MET A 36 -1.433 -0.588 9.091 1.00 0.63 N ATOM 530 CA MET A 36 -1.587 -2.045 9.160 1.00 0.70 C ATOM 531 C MET A 36 -1.540 -2.639 7.756 1.00 0.67 C ATOM 532 O MET A 36 -0.855 -3.627 7.521 1.00 0.85 O ATOM 533 CB MET A 36 -2.872 -2.478 9.896 1.00 0.75 C ATOM 534 CG MET A 36 -3.227 -3.955 9.700 1.00 2.18 C ATOM 535 SD MET A 36 -4.690 -4.455 10.646 1.00 2.84 S ATOM 536 CE MET A 36 -4.852 -6.169 10.086 1.00 4.66 C ATOM 0 H MET A 36 -0.813 -0.311 8.330 1.00 0.63 H new ATOM 0 HA MET A 36 -0.754 -2.432 9.747 1.00 0.70 H new ATOM 0 HB2 MET A 36 -2.754 -2.280 10.961 1.00 0.75 H new ATOM 0 HB3 MET A 36 -3.703 -1.865 9.548 1.00 0.75 H new ATOM 0 HG2 MET A 36 -3.402 -4.145 8.641 1.00 2.18 H new ATOM 0 HG3 MET A 36 -2.379 -4.571 9.998 1.00 2.18 H new ATOM 0 HE1 MET A 36 -5.710 -6.631 10.573 1.00 4.66 H new ATOM 0 HE2 MET A 36 -4.995 -6.187 9.006 1.00 4.66 H new ATOM 0 HE3 MET A 36 -3.948 -6.722 10.342 1.00 4.66 H new ATOM 546 N HIS A 37 -2.317 -2.101 6.813 1.00 0.55 N ATOM 547 CA HIS A 37 -2.367 -2.703 5.487 1.00 0.48 C ATOM 548 C HIS A 37 -1.011 -2.536 4.785 1.00 0.38 C ATOM 549 O HIS A 37 -0.368 -1.492 4.908 1.00 0.50 O ATOM 550 CB HIS A 37 -3.496 -2.082 4.658 1.00 0.53 C ATOM 551 CG HIS A 37 -4.882 -2.196 5.280 1.00 0.65 C ATOM 552 ND1 HIS A 37 -5.632 -1.240 5.993 1.00 0.60 N ATOM 553 CD2 HIS A 37 -5.633 -3.331 5.192 1.00 0.89 C ATOM 554 CE1 HIS A 37 -6.767 -1.853 6.358 1.00 0.74 C ATOM 555 NE2 HIS A 37 -6.797 -3.113 5.892 1.00 0.92 N ATOM 0 H HIS A 37 -2.902 -1.275 6.939 1.00 0.55 H new ATOM 0 HA HIS A 37 -2.574 -3.768 5.588 1.00 0.48 H new ATOM 0 HB2 HIS A 37 -3.271 -1.028 4.496 1.00 0.53 H new ATOM 0 HB3 HIS A 37 -3.513 -2.559 3.678 1.00 0.53 H new ATOM 0 HD2 HIS A 37 -5.363 -4.236 4.668 1.00 0.89 H new ATOM 0 HE1 HIS A 37 -7.550 -1.397 6.946 1.00 0.74 H new ATOM 0 HE2 HIS A 37 -7.549 -3.788 6.032 1.00 0.92 H new ATOM 563 N LEU A 38 -0.595 -3.555 4.030 1.00 0.26 N ATOM 564 CA LEU A 38 0.691 -3.590 3.320 1.00 0.25 C ATOM 565 C LEU A 38 0.523 -3.397 1.818 1.00 0.23 C ATOM 566 O LEU A 38 -0.508 -3.778 1.273 1.00 0.25 O ATOM 567 CB LEU A 38 1.432 -4.900 3.617 1.00 0.28 C ATOM 568 CG LEU A 38 2.791 -5.071 2.914 1.00 0.32 C ATOM 569 CD1 LEU A 38 3.749 -5.917 3.753 1.00 0.83 C ATOM 570 CD2 LEU A 38 2.700 -5.770 1.549 1.00 0.76 C ATOM 0 H LEU A 38 -1.152 -4.398 3.890 1.00 0.26 H new ATOM 0 HA LEU A 38 1.288 -2.755 3.687 1.00 0.25 H new ATOM 0 HB2 LEU A 38 1.589 -4.972 4.693 1.00 0.28 H new ATOM 0 HB3 LEU A 38 0.789 -5.733 3.332 1.00 0.28 H new ATOM 0 HG LEU A 38 3.150 -4.050 2.781 1.00 0.32 H new ATOM 0 HD11 LEU A 38 4.699 -6.019 3.229 1.00 0.83 H new ATOM 0 HD12 LEU A 38 3.916 -5.432 4.715 1.00 0.83 H new ATOM 0 HD13 LEU A 38 3.316 -6.904 3.915 1.00 0.83 H new ATOM 0 HD21 LEU A 38 3.697 -5.854 1.116 1.00 0.76 H new ATOM 0 HD22 LEU A 38 2.275 -6.766 1.678 1.00 0.76 H new ATOM 0 HD23 LEU A 38 2.063 -5.187 0.884 1.00 0.76 H new ATOM 582 N PHE A 39 1.559 -2.864 1.152 1.00 0.22 N ATOM 583 CA PHE A 39 1.616 -2.740 -0.308 1.00 0.23 C ATOM 584 C PHE A 39 3.046 -2.869 -0.826 1.00 0.24 C ATOM 585 O PHE A 39 3.956 -3.180 -0.067 1.00 0.28 O ATOM 586 CB PHE A 39 1.006 -1.395 -0.727 1.00 0.27 C ATOM 587 CG PHE A 39 -0.495 -1.430 -0.638 1.00 0.27 C ATOM 588 CD1 PHE A 39 -1.202 -2.394 -1.376 1.00 1.53 C ATOM 589 CD2 PHE A 39 -1.169 -0.596 0.263 1.00 1.34 C ATOM 590 CE1 PHE A 39 -2.587 -2.523 -1.218 1.00 1.53 C ATOM 591 CE2 PHE A 39 -2.559 -0.714 0.413 1.00 1.35 C ATOM 592 CZ PHE A 39 -3.267 -1.657 -0.354 1.00 0.32 C ATOM 0 H PHE A 39 2.390 -2.503 1.621 1.00 0.22 H new ATOM 0 HA PHE A 39 1.040 -3.554 -0.749 1.00 0.23 H new ATOM 0 HB2 PHE A 39 1.393 -0.602 -0.087 1.00 0.27 H new ATOM 0 HB3 PHE A 39 1.307 -1.157 -1.747 1.00 0.27 H new ATOM 0 HD1 PHE A 39 -0.676 -3.037 -2.066 1.00 1.53 H new ATOM 0 HD2 PHE A 39 -0.621 0.135 0.840 1.00 1.34 H new ATOM 0 HE1 PHE A 39 -3.127 -3.286 -1.759 1.00 1.53 H new ATOM 0 HE2 PHE A 39 -3.084 -0.083 1.115 1.00 1.35 H new ATOM 0 HZ PHE A 39 -4.343 -1.713 -0.276 1.00 0.32 H new ATOM 602 N HIS A 40 3.280 -2.635 -2.125 1.00 0.26 N ATOM 603 CA HIS A 40 4.644 -2.404 -2.572 1.00 0.33 C ATOM 604 C HIS A 40 5.181 -1.153 -1.890 1.00 0.30 C ATOM 605 O HIS A 40 4.447 -0.200 -1.657 1.00 0.26 O ATOM 606 CB HIS A 40 4.762 -2.169 -4.080 1.00 0.51 C ATOM 607 CG HIS A 40 4.440 -3.299 -5.016 1.00 0.46 C ATOM 608 ND1 HIS A 40 3.355 -3.314 -5.900 1.00 0.49 N ATOM 609 CD2 HIS A 40 5.319 -4.293 -5.346 1.00 0.57 C ATOM 610 CE1 HIS A 40 3.609 -4.324 -6.750 1.00 0.66 C ATOM 611 NE2 HIS A 40 4.764 -4.943 -6.428 1.00 0.72 N ATOM 0 H HIS A 40 2.567 -2.603 -2.854 1.00 0.26 H new ATOM 0 HA HIS A 40 5.205 -3.304 -2.319 1.00 0.33 H new ATOM 0 HB2 HIS A 40 4.111 -1.333 -4.336 1.00 0.51 H new ATOM 0 HB3 HIS A 40 5.784 -1.851 -4.286 1.00 0.51 H new ATOM 0 HD1 HIS A 40 2.546 -2.693 -5.899 1.00 0.49 H new ATOM 0 HD2 HIS A 40 6.256 -4.522 -4.859 1.00 0.57 H new ATOM 0 HE1 HIS A 40 2.975 -4.602 -7.578 1.00 0.66 H new ATOM 619 N GLN A 41 6.492 -1.118 -1.687 1.00 0.37 N ATOM 620 CA GLN A 41 7.223 0.040 -1.215 1.00 0.37 C ATOM 621 C GLN A 41 7.017 1.195 -2.175 1.00 0.36 C ATOM 622 O GLN A 41 6.498 2.244 -1.810 1.00 0.34 O ATOM 623 CB GLN A 41 8.701 -0.368 -1.145 1.00 0.37 C ATOM 624 CG GLN A 41 9.688 0.718 -0.700 1.00 0.46 C ATOM 625 CD GLN A 41 11.124 0.429 -1.153 1.00 1.23 C ATOM 626 OE1 GLN A 41 11.969 1.314 -1.085 1.00 2.03 O ATOM 627 NE2 GLN A 41 11.421 -0.778 -1.626 1.00 2.20 N ATOM 0 H GLN A 41 7.092 -1.926 -1.854 1.00 0.37 H new ATOM 0 HA GLN A 41 6.877 0.366 -0.234 1.00 0.37 H new ATOM 0 HB2 GLN A 41 8.790 -1.212 -0.461 1.00 0.37 H new ATOM 0 HB3 GLN A 41 9.005 -0.723 -2.130 1.00 0.37 H new ATOM 0 HG2 GLN A 41 9.370 1.680 -1.102 1.00 0.46 H new ATOM 0 HG3 GLN A 41 9.664 0.803 0.386 1.00 0.46 H new ATOM 0 HE21 GLN A 41 10.701 -1.499 -1.673 1.00 2.20 H new ATOM 0 HE22 GLN A 41 12.369 -0.983 -1.942 1.00 2.20 H new ATOM 636 N VAL A 42 7.397 0.981 -3.431 1.00 0.39 N ATOM 637 CA VAL A 42 7.314 2.026 -4.442 1.00 0.39 C ATOM 638 C VAL A 42 5.882 2.528 -4.603 1.00 0.36 C ATOM 639 O VAL A 42 5.656 3.667 -5.007 1.00 0.38 O ATOM 640 CB VAL A 42 7.927 1.503 -5.752 1.00 0.46 C ATOM 641 CG1 VAL A 42 6.910 0.955 -6.761 1.00 0.52 C ATOM 642 CG2 VAL A 42 8.783 2.588 -6.409 1.00 0.50 C ATOM 0 H VAL A 42 7.765 0.093 -3.772 1.00 0.39 H new ATOM 0 HA VAL A 42 7.891 2.896 -4.128 1.00 0.39 H new ATOM 0 HB VAL A 42 8.544 0.653 -5.463 1.00 0.46 H new ATOM 0 HG11 VAL A 42 7.432 0.609 -7.653 1.00 0.52 H new ATOM 0 HG12 VAL A 42 6.366 0.123 -6.314 1.00 0.52 H new ATOM 0 HG13 VAL A 42 6.208 1.743 -7.034 1.00 0.52 H new ATOM 0 HG21 VAL A 42 9.210 2.203 -7.335 1.00 0.50 H new ATOM 0 HG22 VAL A 42 8.163 3.457 -6.629 1.00 0.50 H new ATOM 0 HG23 VAL A 42 9.586 2.878 -5.732 1.00 0.50 H new ATOM 652 N CYS A 43 4.910 1.674 -4.272 1.00 0.34 N ATOM 653 CA CYS A 43 3.522 2.089 -4.369 1.00 0.32 C ATOM 654 C CYS A 43 3.160 2.956 -3.177 1.00 0.29 C ATOM 655 O CYS A 43 2.436 3.928 -3.340 1.00 0.29 O ATOM 656 CB CYS A 43 2.609 0.880 -4.315 1.00 0.33 C ATOM 657 SG CYS A 43 2.581 0.068 -5.943 1.00 0.35 S ATOM 0 H CYS A 43 5.058 0.719 -3.944 1.00 0.34 H new ATOM 0 HA CYS A 43 3.400 2.630 -5.307 1.00 0.32 H new ATOM 0 HB2 CYS A 43 2.957 0.181 -3.554 1.00 0.33 H new ATOM 0 HB3 CYS A 43 1.602 1.184 -4.031 1.00 0.33 H new ATOM 0 HG CYS A 43 1.748 -0.929 -5.916 1.00 0.35 H new ATOM 662 N VAL A 44 3.589 2.586 -1.969 1.00 0.29 N ATOM 663 CA VAL A 44 3.232 3.308 -0.764 1.00 0.29 C ATOM 664 C VAL A 44 3.681 4.759 -0.892 1.00 0.32 C ATOM 665 O VAL A 44 3.055 5.652 -0.330 1.00 0.31 O ATOM 666 CB VAL A 44 3.836 2.572 0.446 1.00 0.34 C ATOM 667 CG1 VAL A 44 5.105 3.206 1.015 1.00 0.41 C ATOM 668 CG2 VAL A 44 2.791 2.455 1.549 1.00 0.34 C ATOM 0 H VAL A 44 4.191 1.779 -1.807 1.00 0.29 H new ATOM 0 HA VAL A 44 2.153 3.336 -0.614 1.00 0.29 H new ATOM 0 HB VAL A 44 4.134 1.592 0.073 1.00 0.34 H new ATOM 0 HG11 VAL A 44 5.456 2.618 1.863 1.00 0.41 H new ATOM 0 HG12 VAL A 44 5.877 3.230 0.245 1.00 0.41 H new ATOM 0 HG13 VAL A 44 4.888 4.223 1.343 1.00 0.41 H new ATOM 0 HG21 VAL A 44 3.221 1.934 2.404 1.00 0.34 H new ATOM 0 HG22 VAL A 44 2.471 3.451 1.855 1.00 0.34 H new ATOM 0 HG23 VAL A 44 1.932 1.896 1.178 1.00 0.34 H new ATOM 678 N ASP A 45 4.758 4.969 -1.652 1.00 0.35 N ATOM 679 CA ASP A 45 5.309 6.291 -1.933 1.00 0.38 C ATOM 680 C ASP A 45 4.358 7.093 -2.817 1.00 0.39 C ATOM 681 O ASP A 45 3.726 8.037 -2.349 1.00 0.39 O ATOM 682 CB ASP A 45 6.687 6.160 -2.589 1.00 0.43 C ATOM 683 CG ASP A 45 7.156 7.510 -3.130 1.00 0.54 C ATOM 684 OD1 ASP A 45 7.511 8.364 -2.290 1.00 1.84 O ATOM 685 OD2 ASP A 45 7.116 7.669 -4.370 1.00 1.73 O ATOM 0 H ASP A 45 5.278 4.212 -2.095 1.00 0.35 H new ATOM 0 HA ASP A 45 5.426 6.829 -0.992 1.00 0.38 H new ATOM 0 HB2 ASP A 45 7.407 5.783 -1.863 1.00 0.43 H new ATOM 0 HB3 ASP A 45 6.642 5.433 -3.400 1.00 0.43 H new ATOM 690 N GLN A 46 4.214 6.722 -4.091 1.00 0.41 N ATOM 691 CA GLN A 46 3.382 7.488 -5.015 1.00 0.45 C ATOM 692 C GLN A 46 1.929 7.558 -4.529 1.00 0.41 C ATOM 693 O GLN A 46 1.179 8.474 -4.869 1.00 0.46 O ATOM 694 CB GLN A 46 3.472 6.888 -6.423 1.00 0.49 C ATOM 695 CG GLN A 46 4.901 7.015 -6.967 1.00 1.24 C ATOM 696 CD GLN A 46 5.026 6.504 -8.399 1.00 1.50 C ATOM 697 OE1 GLN A 46 4.070 6.500 -9.166 1.00 1.40 O ATOM 698 NE2 GLN A 46 6.215 6.069 -8.793 1.00 2.80 N ATOM 0 H GLN A 46 4.660 5.902 -4.502 1.00 0.41 H new ATOM 0 HA GLN A 46 3.757 8.511 -5.052 1.00 0.45 H new ATOM 0 HB2 GLN A 46 3.177 5.839 -6.398 1.00 0.49 H new ATOM 0 HB3 GLN A 46 2.776 7.399 -7.088 1.00 0.49 H new ATOM 0 HG2 GLN A 46 5.210 8.060 -6.929 1.00 1.24 H new ATOM 0 HG3 GLN A 46 5.582 6.457 -6.324 1.00 1.24 H new ATOM 0 HE21 GLN A 46 7.002 6.078 -8.144 1.00 2.80 H new ATOM 0 HE22 GLN A 46 6.343 5.725 -9.745 1.00 2.80 H new ATOM 707 N TRP A 47 1.520 6.596 -3.705 1.00 0.36 N ATOM 708 CA TRP A 47 0.236 6.637 -3.052 1.00 0.34 C ATOM 709 C TRP A 47 0.173 7.789 -2.067 1.00 0.35 C ATOM 710 O TRP A 47 -0.671 8.659 -2.220 1.00 0.36 O ATOM 711 CB TRP A 47 -0.067 5.315 -2.364 1.00 0.32 C ATOM 712 CG TRP A 47 -1.472 5.251 -1.883 1.00 0.29 C ATOM 713 CD1 TRP A 47 -1.873 5.021 -0.614 1.00 0.33 C ATOM 714 CD2 TRP A 47 -2.681 5.462 -2.666 1.00 0.27 C ATOM 715 NE1 TRP A 47 -3.250 5.024 -0.573 1.00 0.33 N ATOM 716 CE2 TRP A 47 -3.794 5.228 -1.819 1.00 0.29 C ATOM 717 CE3 TRP A 47 -2.960 5.803 -4.007 1.00 0.31 C ATOM 718 CZ2 TRP A 47 -5.107 5.228 -2.296 1.00 0.34 C ATOM 719 CZ3 TRP A 47 -4.279 5.915 -4.471 1.00 0.37 C ATOM 720 CH2 TRP A 47 -5.358 5.594 -3.629 1.00 0.39 C ATOM 0 H TRP A 47 2.077 5.772 -3.479 1.00 0.36 H new ATOM 0 HA TRP A 47 -0.527 6.799 -3.813 1.00 0.34 H new ATOM 0 HB2 TRP A 47 0.117 4.494 -3.057 1.00 0.32 H new ATOM 0 HB3 TRP A 47 0.612 5.180 -1.522 1.00 0.32 H new ATOM 0 HD1 TRP A 47 -1.220 4.861 0.231 1.00 0.33 H new ATOM 0 HE1 TRP A 47 -3.798 4.891 0.277 1.00 0.33 H new ATOM 0 HE3 TRP A 47 -2.142 5.981 -4.689 1.00 0.31 H new ATOM 0 HZ2 TRP A 47 -5.923 4.949 -1.645 1.00 0.34 H new ATOM 0 HZ3 TRP A 47 -4.467 6.250 -5.481 1.00 0.37 H new ATOM 0 HH2 TRP A 47 -6.370 5.628 -4.003 1.00 0.39 H new ATOM 731 N LEU A 48 1.076 7.826 -1.091 1.00 0.37 N ATOM 732 CA LEU A 48 1.230 8.931 -0.162 1.00 0.37 C ATOM 733 C LEU A 48 1.211 10.286 -0.877 1.00 0.39 C ATOM 734 O LEU A 48 0.594 11.224 -0.379 1.00 0.47 O ATOM 735 CB LEU A 48 2.522 8.716 0.640 1.00 0.31 C ATOM 736 CG LEU A 48 2.275 8.072 2.009 1.00 0.36 C ATOM 737 CD1 LEU A 48 3.623 7.758 2.656 1.00 0.36 C ATOM 738 CD2 LEU A 48 1.491 8.989 2.955 1.00 0.47 C ATOM 0 H LEU A 48 1.736 7.066 -0.924 1.00 0.37 H new ATOM 0 HA LEU A 48 0.382 8.951 0.523 1.00 0.37 H new ATOM 0 HB2 LEU A 48 3.200 8.086 0.065 1.00 0.31 H new ATOM 0 HB3 LEU A 48 3.020 9.675 0.780 1.00 0.31 H new ATOM 0 HG LEU A 48 1.685 7.170 1.845 1.00 0.36 H new ATOM 0 HD11 LEU A 48 3.460 7.299 3.631 1.00 0.36 H new ATOM 0 HD12 LEU A 48 4.181 7.070 2.020 1.00 0.36 H new ATOM 0 HD13 LEU A 48 4.191 8.680 2.779 1.00 0.36 H new ATOM 0 HD21 LEU A 48 1.343 8.485 3.910 1.00 0.47 H new ATOM 0 HD22 LEU A 48 2.050 9.911 3.114 1.00 0.47 H new ATOM 0 HD23 LEU A 48 0.522 9.223 2.514 1.00 0.47 H new ATOM 750 N ILE A 49 1.875 10.393 -2.032 1.00 0.41 N ATOM 751 CA ILE A 49 1.881 11.591 -2.856 1.00 0.43 C ATOM 752 C ILE A 49 0.468 11.948 -3.339 1.00 0.41 C ATOM 753 O ILE A 49 0.122 13.125 -3.381 1.00 0.55 O ATOM 754 CB ILE A 49 2.861 11.395 -4.025 1.00 0.54 C ATOM 755 CG1 ILE A 49 4.299 11.164 -3.548 1.00 0.67 C ATOM 756 CG2 ILE A 49 2.794 12.546 -5.032 1.00 0.59 C ATOM 757 CD1 ILE A 49 4.943 12.420 -2.988 1.00 0.72 C ATOM 0 H ILE A 49 2.431 9.632 -2.422 1.00 0.41 H new ATOM 0 HA ILE A 49 2.219 12.437 -2.258 1.00 0.43 H new ATOM 0 HB ILE A 49 2.541 10.489 -4.539 1.00 0.54 H new ATOM 0 HG12 ILE A 49 4.303 10.387 -2.783 1.00 0.67 H new ATOM 0 HG13 ILE A 49 4.898 10.794 -4.380 1.00 0.67 H new ATOM 0 HG21 ILE A 49 3.503 12.364 -5.840 1.00 0.59 H new ATOM 0 HG22 ILE A 49 1.786 12.613 -5.442 1.00 0.59 H new ATOM 0 HG23 ILE A 49 3.045 13.482 -4.532 1.00 0.59 H new ATOM 0 HD11 ILE A 49 5.960 12.195 -2.666 1.00 0.72 H new ATOM 0 HD12 ILE A 49 4.968 13.191 -3.759 1.00 0.72 H new ATOM 0 HD13 ILE A 49 4.364 12.777 -2.137 1.00 0.72 H new ATOM 769 N THR A 50 -0.336 10.966 -3.759 1.00 0.42 N ATOM 770 CA THR A 50 -1.673 11.224 -4.278 1.00 0.56 C ATOM 771 C THR A 50 -2.695 11.227 -3.138 1.00 0.44 C ATOM 772 O THR A 50 -3.226 12.273 -2.775 1.00 0.54 O ATOM 773 CB THR A 50 -2.022 10.201 -5.372 1.00 0.73 C ATOM 774 OG1 THR A 50 -1.775 8.876 -4.949 1.00 1.88 O ATOM 775 CG2 THR A 50 -1.203 10.458 -6.638 1.00 1.89 C ATOM 0 H THR A 50 -0.077 9.980 -3.747 1.00 0.42 H new ATOM 0 HA THR A 50 -1.700 12.213 -4.736 1.00 0.56 H new ATOM 0 HB THR A 50 -3.085 10.320 -5.580 1.00 0.73 H new ATOM 0 HG1 THR A 50 -0.817 8.682 -5.022 1.00 1.88 H new ATOM 0 HG21 THR A 50 -1.467 9.722 -7.398 1.00 1.89 H new ATOM 0 HG22 THR A 50 -1.417 11.459 -7.013 1.00 1.89 H new ATOM 0 HG23 THR A 50 -0.141 10.376 -6.407 1.00 1.89 H new ATOM 783 N ASN A 51 -3.001 10.058 -2.575 1.00 0.36 N ATOM 784 CA ASN A 51 -3.911 9.912 -1.460 1.00 0.36 C ATOM 785 C ASN A 51 -3.103 9.676 -0.191 1.00 0.49 C ATOM 786 O ASN A 51 -2.607 8.576 0.039 1.00 1.12 O ATOM 787 CB ASN A 51 -4.820 8.709 -1.713 1.00 0.78 C ATOM 788 CG ASN A 51 -5.907 9.019 -2.725 1.00 2.13 C ATOM 789 OD1 ASN A 51 -7.017 9.390 -2.359 1.00 2.97 O ATOM 790 ND2 ASN A 51 -5.602 8.882 -4.009 1.00 3.35 N ATOM 0 H ASN A 51 -2.610 9.172 -2.895 1.00 0.36 H new ATOM 0 HA ASN A 51 -4.516 10.812 -1.350 1.00 0.36 H new ATOM 0 HB2 ASN A 51 -4.221 7.871 -2.070 1.00 0.78 H new ATOM 0 HB3 ASN A 51 -5.277 8.397 -0.774 1.00 0.78 H new ATOM 0 HD21 ASN A 51 -6.300 9.087 -4.724 1.00 3.35 H new ATOM 0 HD22 ASN A 51 -4.669 8.571 -4.281 1.00 3.35 H new ATOM 797 N LYS A 52 -3.048 10.662 0.707 1.00 0.54 N ATOM 798 CA LYS A 52 -2.380 10.504 1.998 1.00 0.74 C ATOM 799 C LYS A 52 -3.234 9.694 2.994 1.00 0.65 C ATOM 800 O LYS A 52 -3.192 9.942 4.199 1.00 0.62 O ATOM 801 CB LYS A 52 -2.062 11.903 2.550 1.00 1.02 C ATOM 802 CG LYS A 52 -0.921 11.860 3.575 1.00 2.22 C ATOM 803 CD LYS A 52 -0.958 13.100 4.476 1.00 2.79 C ATOM 804 CE LYS A 52 0.021 12.972 5.648 1.00 4.50 C ATOM 805 NZ LYS A 52 -0.337 11.847 6.540 1.00 6.22 N ATOM 0 H LYS A 52 -3.461 11.583 0.561 1.00 0.54 H new ATOM 0 HA LYS A 52 -1.458 9.939 1.858 1.00 0.74 H new ATOM 0 HB2 LYS A 52 -1.789 12.565 1.729 1.00 1.02 H new ATOM 0 HB3 LYS A 52 -2.954 12.323 3.015 1.00 1.02 H new ATOM 0 HG2 LYS A 52 -1.005 10.959 4.183 1.00 2.22 H new ATOM 0 HG3 LYS A 52 0.037 11.808 3.058 1.00 2.22 H new ATOM 0 HD2 LYS A 52 -0.711 13.985 3.889 1.00 2.79 H new ATOM 0 HD3 LYS A 52 -1.969 13.243 4.859 1.00 2.79 H new ATOM 0 HE2 LYS A 52 1.031 12.825 5.264 1.00 4.50 H new ATOM 0 HE3 LYS A 52 0.029 13.901 6.219 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 0.123 11.976 7.464 1.00 6.22 H new ATOM 0 HZ2 LYS A 52 -1.369 11.820 6.668 1.00 6.22 H new ATOM 0 HZ3 LYS A 52 -0.017 10.953 6.116 1.00 6.22 H new ATOM 819 N LYS A 53 -4.048 8.746 2.522 1.00 0.61 N ATOM 820 CA LYS A 53 -5.040 8.040 3.313 1.00 0.50 C ATOM 821 C LYS A 53 -4.945 6.581 2.923 1.00 0.45 C ATOM 822 O LYS A 53 -4.501 6.249 1.822 1.00 0.54 O ATOM 823 CB LYS A 53 -6.448 8.607 3.065 1.00 0.61 C ATOM 824 CG LYS A 53 -6.449 10.118 3.339 1.00 0.86 C ATOM 825 CD LYS A 53 -7.771 10.842 3.084 1.00 1.06 C ATOM 826 CE LYS A 53 -8.779 10.649 4.224 1.00 1.64 C ATOM 827 NZ LYS A 53 -9.216 11.950 4.772 1.00 2.36 N ATOM 0 H LYS A 53 -4.028 8.445 1.548 1.00 0.61 H new ATOM 0 HA LYS A 53 -4.852 8.161 4.380 1.00 0.50 H new ATOM 0 HB2 LYS A 53 -6.753 8.413 2.037 1.00 0.61 H new ATOM 0 HB3 LYS A 53 -7.171 8.109 3.711 1.00 0.61 H new ATOM 0 HG2 LYS A 53 -6.163 10.279 4.378 1.00 0.86 H new ATOM 0 HG3 LYS A 53 -5.679 10.580 2.721 1.00 0.86 H new ATOM 0 HD2 LYS A 53 -7.578 11.907 2.951 1.00 1.06 H new ATOM 0 HD3 LYS A 53 -8.207 10.478 2.153 1.00 1.06 H new ATOM 0 HE2 LYS A 53 -9.644 10.095 3.859 1.00 1.64 H new ATOM 0 HE3 LYS A 53 -8.328 10.050 5.015 1.00 1.64 H new ATOM 0 HZ1 LYS A 53 -10.228 11.905 5.007 1.00 2.36 H new ATOM 0 HZ2 LYS A 53 -8.670 12.166 5.630 1.00 2.36 H new ATOM 0 HZ3 LYS A 53 -9.058 12.696 4.064 1.00 2.36 H new ATOM 841 N CYS A 54 -5.337 5.703 3.834 1.00 0.38 N ATOM 842 CA CYS A 54 -5.238 4.286 3.550 1.00 0.32 C ATOM 843 C CYS A 54 -6.223 3.991 2.416 1.00 0.30 C ATOM 844 O CYS A 54 -7.352 4.466 2.491 1.00 0.35 O ATOM 845 CB CYS A 54 -5.641 3.548 4.815 1.00 0.37 C ATOM 846 SG CYS A 54 -5.523 1.764 4.531 1.00 0.66 S ATOM 0 H CYS A 54 -5.716 5.940 4.751 1.00 0.38 H new ATOM 0 HA CYS A 54 -4.235 3.978 3.254 1.00 0.32 H new ATOM 0 HB2 CYS A 54 -4.993 3.840 5.642 1.00 0.37 H new ATOM 0 HB3 CYS A 54 -6.659 3.816 5.097 1.00 0.37 H new ATOM 0 HG CYS A 54 -6.154 1.132 5.475 1.00 0.66 H new ATOM 851 N PRO A 55 -5.862 3.230 1.373 1.00 0.30 N ATOM 852 CA PRO A 55 -6.822 2.910 0.335 1.00 0.34 C ATOM 853 C PRO A 55 -7.967 2.057 0.884 1.00 0.45 C ATOM 854 O PRO A 55 -9.115 2.261 0.504 1.00 0.74 O ATOM 855 CB PRO A 55 -6.054 2.157 -0.749 1.00 0.40 C ATOM 856 CG PRO A 55 -4.606 2.096 -0.297 1.00 0.61 C ATOM 857 CD PRO A 55 -4.595 2.555 1.159 1.00 0.34 C ATOM 0 HA PRO A 55 -7.277 3.817 -0.064 1.00 0.34 H new ATOM 0 HB2 PRO A 55 -6.459 1.154 -0.885 1.00 0.40 H new ATOM 0 HB3 PRO A 55 -6.139 2.667 -1.708 1.00 0.40 H new ATOM 0 HG2 PRO A 55 -4.212 1.084 -0.389 1.00 0.61 H new ATOM 0 HG3 PRO A 55 -3.978 2.740 -0.913 1.00 0.61 H new ATOM 0 HD2 PRO A 55 -4.485 1.707 1.835 1.00 0.34 H new ATOM 0 HD3 PRO A 55 -3.758 3.226 1.351 1.00 0.34 H new ATOM 865 N ILE A 56 -7.659 1.071 1.737 1.00 0.43 N ATOM 866 CA ILE A 56 -8.661 0.156 2.259 1.00 0.52 C ATOM 867 C ILE A 56 -9.514 0.903 3.273 1.00 0.62 C ATOM 868 O ILE A 56 -10.718 1.061 3.101 1.00 0.69 O ATOM 869 CB ILE A 56 -8.029 -1.088 2.907 1.00 0.55 C ATOM 870 CG1 ILE A 56 -7.086 -1.848 1.966 1.00 0.50 C ATOM 871 CG2 ILE A 56 -9.146 -2.051 3.327 1.00 0.77 C ATOM 872 CD1 ILE A 56 -5.677 -1.255 1.949 1.00 1.18 C ATOM 0 H ILE A 56 -6.714 0.893 2.077 1.00 0.43 H new ATOM 0 HA ILE A 56 -9.274 -0.199 1.430 1.00 0.52 H new ATOM 0 HB ILE A 56 -7.444 -0.736 3.757 1.00 0.55 H new ATOM 0 HG12 ILE A 56 -7.034 -2.892 2.274 1.00 0.50 H new ATOM 0 HG13 ILE A 56 -7.496 -1.833 0.956 1.00 0.50 H new ATOM 0 HG21 ILE A 56 -8.709 -2.937 3.788 1.00 0.77 H new ATOM 0 HG22 ILE A 56 -9.803 -1.556 4.043 1.00 0.77 H new ATOM 0 HG23 ILE A 56 -9.722 -2.345 2.449 1.00 0.77 H new ATOM 0 HD11 ILE A 56 -5.049 -1.829 1.268 1.00 1.18 H new ATOM 0 HD12 ILE A 56 -5.722 -0.219 1.614 1.00 1.18 H new ATOM 0 HD13 ILE A 56 -5.254 -1.294 2.953 1.00 1.18 H new ATOM 884 N CYS A 57 -8.880 1.303 4.377 1.00 0.64 N ATOM 885 CA CYS A 57 -9.593 1.772 5.545 1.00 0.66 C ATOM 886 C CYS A 57 -9.941 3.264 5.402 1.00 0.55 C ATOM 887 O CYS A 57 -10.777 3.764 6.148 1.00 0.60 O ATOM 888 CB CYS A 57 -8.790 1.383 6.804 1.00 0.72 C ATOM 889 SG CYS A 57 -7.046 1.912 6.811 1.00 0.68 S ATOM 0 H CYS A 57 -7.865 1.308 4.477 1.00 0.64 H new ATOM 0 HA CYS A 57 -10.564 1.287 5.649 1.00 0.66 H new ATOM 0 HB2 CYS A 57 -9.285 1.809 7.676 1.00 0.72 H new ATOM 0 HB3 CYS A 57 -8.824 0.299 6.916 1.00 0.72 H new ATOM 0 HG CYS A 57 -6.315 0.990 7.364 1.00 0.68 H new ATOM 894 N ARG A 58 -9.395 3.962 4.393 1.00 0.50 N ATOM 895 CA ARG A 58 -9.909 5.242 3.894 1.00 0.54 C ATOM 896 C ARG A 58 -9.698 6.385 4.887 1.00 0.59 C ATOM 897 O ARG A 58 -10.357 7.419 4.794 1.00 0.74 O ATOM 898 CB ARG A 58 -11.379 5.039 3.468 1.00 0.58 C ATOM 899 CG ARG A 58 -11.790 5.795 2.198 1.00 0.73 C ATOM 900 CD ARG A 58 -11.759 7.310 2.388 1.00 1.66 C ATOM 901 NE ARG A 58 -12.500 8.004 1.320 1.00 2.17 N ATOM 902 CZ ARG A 58 -12.009 8.837 0.391 1.00 2.66 C ATOM 903 NH1 ARG A 58 -10.698 9.070 0.302 1.00 3.38 N ATOM 904 NH2 ARG A 58 -12.844 9.441 -0.455 1.00 3.06 N ATOM 0 H ARG A 58 -8.566 3.643 3.892 1.00 0.50 H new ATOM 0 HA ARG A 58 -9.340 5.556 3.019 1.00 0.54 H new ATOM 0 HB2 ARG A 58 -11.554 3.974 3.313 1.00 0.58 H new ATOM 0 HB3 ARG A 58 -12.027 5.353 4.287 1.00 0.58 H new ATOM 0 HG2 ARG A 58 -11.122 5.520 1.382 1.00 0.73 H new ATOM 0 HG3 ARG A 58 -12.794 5.489 1.905 1.00 0.73 H new ATOM 0 HD2 ARG A 58 -12.190 7.565 3.356 1.00 1.66 H new ATOM 0 HD3 ARG A 58 -10.725 7.655 2.398 1.00 1.66 H new ATOM 0 HE ARG A 58 -13.504 7.830 1.283 1.00 2.17 H new ATOM 0 HH11 ARG A 58 -10.054 8.612 0.946 1.00 3.38 H new ATOM 0 HH12 ARG A 58 -10.340 9.706 -0.410 1.00 3.38 H new ATOM 0 HH21 ARG A 58 -13.847 9.268 -0.392 1.00 3.06 H new ATOM 0 HH22 ARG A 58 -12.480 10.076 -1.165 1.00 3.06 H new ATOM 918 N VAL A 59 -8.716 6.270 5.779 1.00 0.50 N ATOM 919 CA VAL A 59 -8.419 7.316 6.747 1.00 0.54 C ATOM 920 C VAL A 59 -6.990 7.764 6.610 1.00 0.51 C ATOM 921 O VAL A 59 -6.124 6.995 6.213 1.00 0.45 O ATOM 922 CB VAL A 59 -8.658 6.858 8.183 1.00 0.58 C ATOM 923 CG1 VAL A 59 -9.944 6.059 8.262 1.00 0.63 C ATOM 924 CG2 VAL A 59 -7.517 6.037 8.785 1.00 0.55 C ATOM 0 H VAL A 59 -8.109 5.453 5.849 1.00 0.50 H new ATOM 0 HA VAL A 59 -9.096 8.143 6.535 1.00 0.54 H new ATOM 0 HB VAL A 59 -8.723 7.771 8.775 1.00 0.58 H new ATOM 0 HG11 VAL A 59 -10.109 5.735 9.290 1.00 0.63 H new ATOM 0 HG12 VAL A 59 -10.779 6.681 7.939 1.00 0.63 H new ATOM 0 HG13 VAL A 59 -9.870 5.186 7.614 1.00 0.63 H new ATOM 0 HG21 VAL A 59 -7.772 5.754 9.806 1.00 0.55 H new ATOM 0 HG22 VAL A 59 -7.361 5.139 8.188 1.00 0.55 H new ATOM 0 HG23 VAL A 59 -6.604 6.632 8.790 1.00 0.55 H new ATOM 934 N ASP A 60 -6.705 8.993 6.988 1.00 0.55 N ATOM 935 CA ASP A 60 -5.352 9.460 7.003 1.00 0.49 C ATOM 936 C ASP A 60 -4.656 8.686 8.102 1.00 0.41 C ATOM 937 O ASP A 60 -5.052 8.763 9.261 1.00 0.54 O ATOM 938 CB ASP A 60 -5.291 10.963 7.295 1.00 0.60 C ATOM 939 CG ASP A 60 -6.331 11.781 6.519 1.00 0.71 C ATOM 940 OD1 ASP A 60 -7.538 11.621 6.818 1.00 1.33 O ATOM 941 OD2 ASP A 60 -5.962 12.507 5.572 1.00 1.98 O ATOM 0 H ASP A 60 -7.398 9.679 7.287 1.00 0.55 H new ATOM 0 HA ASP A 60 -4.876 9.307 6.035 1.00 0.49 H new ATOM 0 HB2 ASP A 60 -5.438 11.124 8.363 1.00 0.60 H new ATOM 0 HB3 ASP A 60 -4.295 11.332 7.051 1.00 0.60 H new ATOM 946 N ILE A 61 -3.637 7.923 7.723 1.00 0.35 N ATOM 947 CA ILE A 61 -2.902 7.042 8.596 1.00 0.45 C ATOM 948 C ILE A 61 -2.488 7.775 9.872 1.00 0.49 C ATOM 949 O ILE A 61 -2.509 7.194 10.951 1.00 0.61 O ATOM 950 CB ILE A 61 -1.709 6.468 7.828 1.00 0.57 C ATOM 951 CG1 ILE A 61 -2.142 5.828 6.493 1.00 0.61 C ATOM 952 CG2 ILE A 61 -1.044 5.397 8.682 1.00 0.75 C ATOM 953 CD1 ILE A 61 -1.928 6.755 5.293 1.00 0.63 C ATOM 0 H ILE A 61 -3.295 7.907 6.762 1.00 0.35 H new ATOM 0 HA ILE A 61 -3.531 6.210 8.913 1.00 0.45 H new ATOM 0 HB ILE A 61 -1.023 7.286 7.611 1.00 0.57 H new ATOM 0 HG12 ILE A 61 -1.581 4.906 6.339 1.00 0.61 H new ATOM 0 HG13 ILE A 61 -3.195 5.554 6.551 1.00 0.61 H new ATOM 0 HG21 ILE A 61 -0.192 4.980 8.145 1.00 0.75 H new ATOM 0 HG22 ILE A 61 -0.702 5.838 9.618 1.00 0.75 H new ATOM 0 HG23 ILE A 61 -1.761 4.604 8.895 1.00 0.75 H new ATOM 0 HD11 ILE A 61 -2.250 6.251 4.382 1.00 0.63 H new ATOM 0 HD12 ILE A 61 -2.510 7.666 5.429 1.00 0.63 H new ATOM 0 HD13 ILE A 61 -0.871 7.008 5.213 1.00 0.63 H new