USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 439 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 30 TYR OH : rot 180:sc= 0.381 USER MOD Set 1.2: A 58 LYS NZ :NH3+ -147:sc= -0.233 (180deg=-1.73) USER MOD Set 2.1: A 19 ASN : amide:sc= -0.896 X(o=-1,f=-1.3) USER MOD Set 2.2: A 20 HIS : no HD1:sc= -0.144 X(o=-1,f=-0.97) USER MOD Set 2.3: A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -109:sc= -1.91 (180deg=-5.72!) USER MOD Single : A 15 HIS : no HD1:sc= -0.559 X(o=-0.56,f=-0.26) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -5.19 K(o=-5.2,f=-10!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot -1:sc= -0.856 USER MOD Single : A 41 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0.0819 USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 54 TYR OH : rot 145:sc= 1.23 USER MOD Single : A 59 GLN : amide:sc=-0.00147 K(o=-0.0015,f=-1.6) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= 0.174 X(o=0.17,f=-0.053) USER MOD Single : A 64 HIS :FLIP no HD1:sc= -1.33 F(o=-2.9!,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 141 N MET A 12 0.138 -8.279 -8.413 1.00 0.00 N ATOM 142 CA MET A 12 0.708 -7.200 -7.614 1.00 0.00 C ATOM 143 C MET A 12 0.637 -7.530 -6.126 1.00 0.00 C ATOM 144 O MET A 12 -0.415 -7.911 -5.615 1.00 0.00 O ATOM 145 CB MET A 12 -0.026 -5.887 -7.893 1.00 0.00 C ATOM 146 CG MET A 12 0.568 -5.091 -9.044 1.00 0.00 C ATOM 147 SD MET A 12 2.285 -4.625 -8.752 1.00 0.00 S ATOM 148 CE MET A 12 2.273 -2.923 -9.312 1.00 0.00 C ATOM 0 HA MET A 12 1.756 -7.088 -7.894 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.071 -6.104 -8.114 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.011 -5.274 -6.992 1.00 0.00 H new ATOM 0 HG2 MET A 12 0.506 -5.681 -9.959 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.027 -4.191 -9.204 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.268 -2.494 -9.195 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.984 -2.888 -10.362 1.00 0.00 H new ATOM 0 HE3 MET A 12 1.559 -2.350 -8.720 1.00 0.00 H new ATOM 158 N MET A 13 1.764 -7.380 -5.438 1.00 0.00 N ATOM 159 CA MET A 13 1.828 -7.662 -4.008 1.00 0.00 C ATOM 160 C MET A 13 2.363 -6.456 -3.241 1.00 0.00 C ATOM 161 O MET A 13 2.848 -5.495 -3.837 1.00 0.00 O ATOM 162 CB MET A 13 2.714 -8.881 -3.746 1.00 0.00 C ATOM 163 CG MET A 13 2.470 -10.028 -4.713 1.00 0.00 C ATOM 164 SD MET A 13 3.949 -11.018 -5.004 1.00 0.00 S ATOM 165 CE MET A 13 4.997 -9.826 -5.831 1.00 0.00 C ATOM 0 H MET A 13 2.644 -7.065 -5.846 1.00 0.00 H new ATOM 0 HA MET A 13 0.818 -7.875 -3.659 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.760 -8.580 -3.808 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.543 -9.232 -2.728 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.681 -10.668 -4.319 1.00 0.00 H new ATOM 0 HG3 MET A 13 2.113 -9.628 -5.662 1.00 0.00 H new ATOM 0 HE1 MET A 13 5.094 -10.095 -6.883 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.554 -8.834 -5.750 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.982 -9.822 -5.365 1.00 0.00 H new ATOM 175 N ILE A 14 2.269 -6.515 -1.916 1.00 0.00 N ATOM 176 CA ILE A 14 2.744 -5.429 -1.069 1.00 0.00 C ATOM 177 C ILE A 14 3.864 -5.899 -0.148 1.00 0.00 C ATOM 178 O ILE A 14 3.613 -6.510 0.892 1.00 0.00 O ATOM 179 CB ILE A 14 1.604 -4.842 -0.214 1.00 0.00 C ATOM 180 CG1 ILE A 14 0.452 -4.380 -1.109 1.00 0.00 C ATOM 181 CG2 ILE A 14 2.118 -3.689 0.635 1.00 0.00 C ATOM 182 CD1 ILE A 14 -0.600 -3.580 -0.374 1.00 0.00 C ATOM 0 H ILE A 14 1.868 -7.303 -1.407 1.00 0.00 H new ATOM 0 HA ILE A 14 3.125 -4.654 -1.734 1.00 0.00 H new ATOM 0 HB ILE A 14 1.232 -5.620 0.453 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.854 -3.776 -1.922 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.018 -5.253 -1.563 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.301 -3.285 1.233 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.908 -4.047 1.295 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.513 -2.907 -0.014 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.386 -3.286 -1.070 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.030 -4.188 0.422 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.144 -2.688 0.057 1.00 0.00 H new ATOM 194 N HIS A 15 5.102 -5.610 -0.536 1.00 0.00 N ATOM 195 CA HIS A 15 6.263 -6.001 0.257 1.00 0.00 C ATOM 196 C HIS A 15 6.095 -5.577 1.713 1.00 0.00 C ATOM 197 O HIS A 15 6.082 -6.414 2.615 1.00 0.00 O ATOM 198 CB HIS A 15 7.535 -5.383 -0.323 1.00 0.00 C ATOM 199 CG HIS A 15 8.793 -6.034 0.163 1.00 0.00 C ATOM 200 ND1 HIS A 15 9.902 -6.220 -0.636 1.00 0.00 N ATOM 201 CD2 HIS A 15 9.115 -6.543 1.375 1.00 0.00 C ATOM 202 CE1 HIS A 15 10.851 -6.816 0.063 1.00 0.00 C ATOM 203 NE2 HIS A 15 10.399 -7.023 1.286 1.00 0.00 N ATOM 0 H HIS A 15 5.327 -5.107 -1.394 1.00 0.00 H new ATOM 0 HA HIS A 15 6.347 -7.087 0.221 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.498 -5.449 -1.410 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.563 -4.323 -0.069 1.00 0.00 H new ATOM 0 HD2 HIS A 15 8.481 -6.567 2.249 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.830 -7.088 -0.303 1.00 0.00 H new ATOM 0 HE2 HIS A 15 10.919 -7.467 2.043 1.00 0.00 H new ATOM 212 N ARG A 16 5.968 -4.273 1.933 1.00 0.00 N ATOM 213 CA ARG A 16 5.802 -3.738 3.279 1.00 0.00 C ATOM 214 C ARG A 16 5.556 -2.233 3.240 1.00 0.00 C ATOM 215 O ARG A 16 6.131 -1.521 2.415 1.00 0.00 O ATOM 216 CB ARG A 16 7.040 -4.041 4.127 1.00 0.00 C ATOM 217 CG ARG A 16 8.315 -3.413 3.589 1.00 0.00 C ATOM 218 CD ARG A 16 9.470 -3.576 4.564 1.00 0.00 C ATOM 219 NE ARG A 16 10.128 -4.872 4.422 1.00 0.00 N ATOM 220 CZ ARG A 16 11.359 -5.123 4.853 1.00 0.00 C ATOM 221 NH1 ARG A 16 12.063 -4.171 5.450 1.00 0.00 N ATOM 222 NH2 ARG A 16 11.889 -6.328 4.687 1.00 0.00 N ATOM 0 H ARG A 16 5.977 -3.567 1.197 1.00 0.00 H new ATOM 0 HA ARG A 16 4.934 -4.219 3.729 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.870 -3.685 5.143 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.174 -5.121 4.186 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.574 -3.873 2.636 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.147 -2.353 3.396 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.197 -2.781 4.401 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.101 -3.466 5.584 1.00 0.00 H new ATOM 0 HE ARG A 16 9.614 -5.626 3.967 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.659 -3.243 5.579 1.00 0.00 H new ATOM 0 HH12 ARG A 16 13.008 -4.367 5.780 1.00 0.00 H new ATOM 0 HH21 ARG A 16 11.351 -7.063 4.228 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.834 -6.519 5.018 1.00 0.00 H new ATOM 236 N ILE A 17 4.698 -1.755 4.135 1.00 0.00 N ATOM 237 CA ILE A 17 4.377 -0.335 4.203 1.00 0.00 C ATOM 238 C ILE A 17 5.616 0.494 4.522 1.00 0.00 C ATOM 239 O ILE A 17 6.015 0.614 5.682 1.00 0.00 O ATOM 240 CB ILE A 17 3.296 -0.052 5.263 1.00 0.00 C ATOM 241 CG1 ILE A 17 1.959 -0.661 4.835 1.00 0.00 C ATOM 242 CG2 ILE A 17 3.154 1.445 5.488 1.00 0.00 C ATOM 243 CD1 ILE A 17 1.015 -0.917 5.988 1.00 0.00 C ATOM 0 H ILE A 17 4.213 -2.331 4.823 1.00 0.00 H new ATOM 0 HA ILE A 17 3.995 -0.051 3.222 1.00 0.00 H new ATOM 0 HB ILE A 17 3.600 -0.514 6.202 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.476 0.008 4.122 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.147 -1.600 4.314 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.386 1.629 6.240 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.104 1.853 5.833 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.869 1.928 4.553 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.088 -1.349 5.610 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.478 -1.610 6.691 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.797 0.023 6.495 1.00 0.00 H new ATOM 255 N LEU A 18 6.220 1.068 3.488 1.00 0.00 N ATOM 256 CA LEU A 18 7.414 1.889 3.657 1.00 0.00 C ATOM 257 C LEU A 18 7.166 3.009 4.663 1.00 0.00 C ATOM 258 O LEU A 18 7.961 3.222 5.578 1.00 0.00 O ATOM 259 CB LEU A 18 7.845 2.481 2.314 1.00 0.00 C ATOM 260 CG LEU A 18 8.013 1.486 1.165 1.00 0.00 C ATOM 261 CD1 LEU A 18 8.561 2.184 -0.069 1.00 0.00 C ATOM 262 CD2 LEU A 18 8.923 0.340 1.581 1.00 0.00 C ATOM 0 H LEU A 18 5.902 0.980 2.523 1.00 0.00 H new ATOM 0 HA LEU A 18 8.212 1.252 4.039 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.110 3.228 2.016 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.791 3.004 2.457 1.00 0.00 H new ATOM 0 HG LEU A 18 7.034 1.075 0.919 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.674 1.460 -0.876 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.871 2.969 -0.379 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.531 2.624 0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.031 -0.358 0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.902 0.734 1.854 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.489 -0.177 2.436 1.00 0.00 H new ATOM 274 N ASN A 19 6.057 3.719 4.488 1.00 0.00 N ATOM 275 CA ASN A 19 5.703 4.816 5.382 1.00 0.00 C ATOM 276 C ASN A 19 4.289 5.316 5.097 1.00 0.00 C ATOM 277 O ASN A 19 3.604 4.801 4.212 1.00 0.00 O ATOM 278 CB ASN A 19 6.701 5.966 5.233 1.00 0.00 C ATOM 279 CG ASN A 19 6.815 6.800 6.494 1.00 0.00 C ATOM 280 OD1 ASN A 19 6.931 6.266 7.597 1.00 0.00 O ATOM 281 ND2 ASN A 19 6.781 8.118 6.335 1.00 0.00 N ATOM 0 H ASN A 19 5.388 3.555 3.736 1.00 0.00 H new ATOM 0 HA ASN A 19 5.739 4.443 6.405 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.681 5.562 4.978 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.394 6.605 4.405 1.00 0.00 H new ATOM 0 HD21 ASN A 19 6.852 8.732 7.147 1.00 0.00 H new ATOM 0 HD22 ASN A 19 6.684 8.517 5.401 1.00 0.00 H new ATOM 288 N HIS A 20 3.860 6.322 5.852 1.00 0.00 N ATOM 289 CA HIS A 20 2.528 6.892 5.680 1.00 0.00 C ATOM 290 C HIS A 20 2.594 8.415 5.619 1.00 0.00 C ATOM 291 O HIS A 20 3.560 9.024 6.078 1.00 0.00 O ATOM 292 CB HIS A 20 1.612 6.455 6.823 1.00 0.00 C ATOM 293 CG HIS A 20 1.773 7.274 8.067 1.00 0.00 C ATOM 294 ND1 HIS A 20 2.682 6.968 9.057 1.00 0.00 N ATOM 295 CD2 HIS A 20 1.135 8.395 8.477 1.00 0.00 C ATOM 296 CE1 HIS A 20 2.595 7.864 10.024 1.00 0.00 C ATOM 297 NE2 HIS A 20 1.664 8.741 9.696 1.00 0.00 N ATOM 0 H HIS A 20 4.414 6.759 6.588 1.00 0.00 H new ATOM 0 HA HIS A 20 2.121 6.525 4.738 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.576 6.515 6.490 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.811 5.409 7.058 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.355 8.920 7.945 1.00 0.00 H new ATOM 0 HE1 HIS A 20 3.185 7.877 10.929 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.383 9.545 10.257 1.00 0.00 H new ATOM 306 N SER A 21 1.559 9.025 5.048 1.00 0.00 N ATOM 307 CA SER A 21 1.501 10.476 4.922 1.00 0.00 C ATOM 308 C SER A 21 0.071 10.943 4.668 1.00 0.00 C ATOM 309 O SER A 21 -0.741 10.212 4.101 1.00 0.00 O ATOM 310 CB SER A 21 2.413 10.948 3.788 1.00 0.00 C ATOM 311 OG SER A 21 1.989 12.201 3.280 1.00 0.00 O ATOM 0 H SER A 21 0.750 8.536 4.666 1.00 0.00 H new ATOM 0 HA SER A 21 1.845 10.911 5.860 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.438 11.027 4.151 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.414 10.209 2.987 1.00 0.00 H new ATOM 0 HG SER A 21 2.589 12.481 2.558 1.00 0.00 H new ATOM 317 N VAL A 22 -0.229 12.166 5.092 1.00 0.00 N ATOM 318 CA VAL A 22 -1.560 12.733 4.910 1.00 0.00 C ATOM 319 C VAL A 22 -1.490 14.094 4.227 1.00 0.00 C ATOM 320 O VAL A 22 -1.005 15.066 4.807 1.00 0.00 O ATOM 321 CB VAL A 22 -2.295 12.883 6.255 1.00 0.00 C ATOM 322 CG1 VAL A 22 -3.683 13.468 6.043 1.00 0.00 C ATOM 323 CG2 VAL A 22 -2.377 11.542 6.970 1.00 0.00 C ATOM 0 H VAL A 22 0.432 12.783 5.564 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.114 12.041 4.277 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.729 13.570 6.883 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.187 13.567 7.004 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.597 14.449 5.576 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.261 12.808 5.396 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.899 11.667 7.918 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -2.920 10.830 6.348 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -1.371 11.167 7.157 1.00 0.00 H new ATOM 333 N ASP A 23 -1.976 14.157 2.993 1.00 0.00 N ATOM 334 CA ASP A 23 -1.970 15.400 2.231 1.00 0.00 C ATOM 335 C ASP A 23 -3.127 16.301 2.651 1.00 0.00 C ATOM 336 O ASP A 23 -3.891 15.967 3.558 1.00 0.00 O ATOM 337 CB ASP A 23 -2.055 15.105 0.732 1.00 0.00 C ATOM 338 CG ASP A 23 -1.493 16.232 -0.112 1.00 0.00 C ATOM 339 OD1 ASP A 23 -0.260 16.426 -0.097 1.00 0.00 O ATOM 340 OD2 ASP A 23 -2.286 16.920 -0.788 1.00 0.00 O ATOM 0 H ASP A 23 -2.379 13.361 2.498 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.035 15.920 2.439 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -1.511 14.186 0.514 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.096 14.933 0.457 1.00 0.00 H new ATOM 345 N LYS A 24 -3.251 17.445 1.987 1.00 0.00 N ATOM 346 CA LYS A 24 -4.315 18.395 2.290 1.00 0.00 C ATOM 347 C LYS A 24 -5.681 17.718 2.237 1.00 0.00 C ATOM 348 O LYS A 24 -6.501 17.879 3.141 1.00 0.00 O ATOM 349 CB LYS A 24 -4.276 19.567 1.306 1.00 0.00 C ATOM 350 CG LYS A 24 -3.099 20.503 1.521 1.00 0.00 C ATOM 351 CD LYS A 24 -3.351 21.458 2.675 1.00 0.00 C ATOM 352 CE LYS A 24 -2.052 22.042 3.208 1.00 0.00 C ATOM 353 NZ LYS A 24 -1.445 23.010 2.253 1.00 0.00 N ATOM 0 H LYS A 24 -2.627 17.737 1.235 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.155 18.771 3.300 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -4.237 19.176 0.289 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -5.202 20.135 1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -2.200 19.919 1.720 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.914 21.072 0.610 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.006 22.265 2.345 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.871 20.933 3.476 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -2.241 22.540 4.159 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.346 21.236 3.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.562 23.385 2.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -1.241 22.529 1.354 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -2.108 23.793 2.084 1.00 0.00 H new ATOM 367 N LYS A 25 -5.918 16.958 1.173 1.00 0.00 N ATOM 368 CA LYS A 25 -7.183 16.253 1.002 1.00 0.00 C ATOM 369 C LYS A 25 -7.642 15.633 2.318 1.00 0.00 C ATOM 370 O LYS A 25 -8.839 15.495 2.567 1.00 0.00 O ATOM 371 CB LYS A 25 -7.045 15.166 -0.066 1.00 0.00 C ATOM 372 CG LYS A 25 -6.707 15.707 -1.444 1.00 0.00 C ATOM 373 CD LYS A 25 -7.874 16.472 -2.045 1.00 0.00 C ATOM 374 CE LYS A 25 -7.760 16.564 -3.559 1.00 0.00 C ATOM 375 NZ LYS A 25 -8.349 15.373 -4.232 1.00 0.00 N ATOM 0 H LYS A 25 -5.250 16.814 0.416 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.933 16.976 0.680 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.269 14.464 0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.978 14.605 -0.124 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -5.838 16.362 -1.376 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.434 14.882 -2.102 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.809 15.979 -1.779 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.910 17.475 -1.620 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.265 17.465 -3.907 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -6.711 16.658 -3.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.252 15.473 -5.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -7.851 14.516 -3.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.356 15.297 -3.985 1.00 0.00 H new ATOM 389 N GLY A 26 -6.681 15.261 3.159 1.00 0.00 N ATOM 390 CA GLY A 26 -7.007 14.661 4.439 1.00 0.00 C ATOM 391 C GLY A 26 -7.097 13.149 4.365 1.00 0.00 C ATOM 392 O GLY A 26 -7.407 12.489 5.357 1.00 0.00 O ATOM 0 H GLY A 26 -5.683 15.365 2.976 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.250 14.941 5.171 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -7.957 15.061 4.793 1.00 0.00 H new ATOM 396 N HIS A 27 -6.826 12.599 3.186 1.00 0.00 N ATOM 397 CA HIS A 27 -6.879 11.155 2.986 1.00 0.00 C ATOM 398 C HIS A 27 -5.523 10.517 3.273 1.00 0.00 C ATOM 399 O HIS A 27 -4.542 10.779 2.577 1.00 0.00 O ATOM 400 CB HIS A 27 -7.314 10.832 1.557 1.00 0.00 C ATOM 401 CG HIS A 27 -8.800 10.829 1.370 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.503 9.722 0.941 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.719 11.805 1.558 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.788 10.019 0.872 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.946 11.277 1.242 1.00 0.00 N ATOM 0 H HIS A 27 -6.568 13.131 2.355 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.610 10.744 3.682 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.872 11.561 0.878 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.919 9.855 1.278 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.523 12.812 1.894 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.576 9.347 0.565 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.835 11.775 1.286 1.00 0.00 H new ATOM 414 N VAL A 28 -5.475 9.678 4.304 1.00 0.00 N ATOM 415 CA VAL A 28 -4.240 9.003 4.683 1.00 0.00 C ATOM 416 C VAL A 28 -3.709 8.146 3.539 1.00 0.00 C ATOM 417 O VAL A 28 -4.465 7.425 2.886 1.00 0.00 O ATOM 418 CB VAL A 28 -4.445 8.114 5.924 1.00 0.00 C ATOM 419 CG1 VAL A 28 -3.158 7.381 6.274 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.931 8.947 7.101 1.00 0.00 C ATOM 0 H VAL A 28 -6.277 9.450 4.891 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.513 9.780 4.918 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.208 7.370 5.695 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.322 6.758 7.153 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.857 6.753 5.435 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.372 8.106 6.485 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -5.071 8.303 7.969 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.193 9.714 7.333 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.878 9.421 6.845 1.00 0.00 H new ATOM 430 N HIS A 29 -2.404 8.228 3.302 1.00 0.00 N ATOM 431 CA HIS A 29 -1.770 7.458 2.237 1.00 0.00 C ATOM 432 C HIS A 29 -0.678 6.552 2.797 1.00 0.00 C ATOM 433 O HIS A 29 -0.025 6.889 3.786 1.00 0.00 O ATOM 434 CB HIS A 29 -1.181 8.395 1.183 1.00 0.00 C ATOM 435 CG HIS A 29 -2.213 9.197 0.450 1.00 0.00 C ATOM 436 ND1 HIS A 29 -3.566 9.072 0.681 1.00 0.00 N ATOM 437 CD2 HIS A 29 -2.082 10.140 -0.512 1.00 0.00 C ATOM 438 CE1 HIS A 29 -4.224 9.902 -0.109 1.00 0.00 C ATOM 439 NE2 HIS A 29 -3.346 10.562 -0.843 1.00 0.00 N ATOM 0 H HIS A 29 -1.765 8.820 3.833 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.532 6.833 1.771 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.479 9.075 1.665 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.611 7.807 0.463 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.156 10.495 -0.940 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.297 10.021 -0.148 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.571 11.270 -1.542 1.00 0.00 H new ATOM 448 N TYR A 30 -0.485 5.403 2.160 1.00 0.00 N ATOM 449 CA TYR A 30 0.526 4.447 2.597 1.00 0.00 C ATOM 450 C TYR A 30 1.493 4.120 1.463 1.00 0.00 C ATOM 451 O TYR A 30 1.095 3.582 0.429 1.00 0.00 O ATOM 452 CB TYR A 30 -0.138 3.165 3.102 1.00 0.00 C ATOM 453 CG TYR A 30 -1.084 3.389 4.260 1.00 0.00 C ATOM 454 CD1 TYR A 30 -0.617 3.423 5.568 1.00 0.00 C ATOM 455 CD2 TYR A 30 -2.445 3.566 4.046 1.00 0.00 C ATOM 456 CE1 TYR A 30 -1.478 3.626 6.629 1.00 0.00 C ATOM 457 CE2 TYR A 30 -3.313 3.771 5.101 1.00 0.00 C ATOM 458 CZ TYR A 30 -2.825 3.801 6.390 1.00 0.00 C ATOM 459 OH TYR A 30 -3.686 4.004 7.444 1.00 0.00 O ATOM 0 H TYR A 30 -1.015 5.111 1.339 1.00 0.00 H new ATOM 0 HA TYR A 30 1.090 4.901 3.412 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.685 2.702 2.281 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.636 2.461 3.407 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.437 3.288 5.759 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.831 3.543 3.038 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -1.099 3.648 7.640 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.368 3.907 4.917 1.00 0.00 H new ATOM 0 HH TYR A 30 -4.599 4.110 7.105 1.00 0.00 H new ATOM 469 N LEU A 31 2.764 4.448 1.665 1.00 0.00 N ATOM 470 CA LEU A 31 3.790 4.189 0.660 1.00 0.00 C ATOM 471 C LEU A 31 3.946 2.692 0.415 1.00 0.00 C ATOM 472 O LEU A 31 4.798 2.039 1.019 1.00 0.00 O ATOM 473 CB LEU A 31 5.127 4.787 1.102 1.00 0.00 C ATOM 474 CG LEU A 31 6.283 4.652 0.110 1.00 0.00 C ATOM 475 CD1 LEU A 31 5.817 4.976 -1.301 1.00 0.00 C ATOM 476 CD2 LEU A 31 7.439 5.556 0.513 1.00 0.00 C ATOM 0 H LEU A 31 3.109 4.894 2.515 1.00 0.00 H new ATOM 0 HA LEU A 31 3.478 4.661 -0.272 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.977 5.846 1.312 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.422 4.315 2.039 1.00 0.00 H new ATOM 0 HG LEU A 31 6.632 3.620 0.126 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.653 4.874 -1.993 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.022 4.288 -1.589 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.441 5.998 -1.334 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.253 5.447 -0.204 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.103 6.593 0.526 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.790 5.276 1.506 1.00 0.00 H new ATOM 488 N ILE A 32 3.120 2.154 -0.477 1.00 0.00 N ATOM 489 CA ILE A 32 3.169 0.735 -0.804 1.00 0.00 C ATOM 490 C ILE A 32 4.368 0.416 -1.691 1.00 0.00 C ATOM 491 O ILE A 32 4.577 1.053 -2.724 1.00 0.00 O ATOM 492 CB ILE A 32 1.882 0.277 -1.516 1.00 0.00 C ATOM 493 CG1 ILE A 32 0.665 0.512 -0.618 1.00 0.00 C ATOM 494 CG2 ILE A 32 1.985 -1.191 -1.904 1.00 0.00 C ATOM 495 CD1 ILE A 32 -0.646 0.123 -1.264 1.00 0.00 C ATOM 0 H ILE A 32 2.409 2.680 -0.986 1.00 0.00 H new ATOM 0 HA ILE A 32 3.264 0.197 0.139 1.00 0.00 H new ATOM 0 HB ILE A 32 1.758 0.865 -2.425 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.789 -0.056 0.304 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.626 1.565 -0.341 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.068 -1.500 -2.406 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.832 -1.331 -2.576 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.129 -1.795 -1.008 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.465 0.316 -0.571 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.793 0.709 -2.171 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.627 -0.937 -1.516 1.00 0.00 H new ATOM 507 N LYS A 33 5.153 -0.575 -1.282 1.00 0.00 N ATOM 508 CA LYS A 33 6.330 -0.982 -2.039 1.00 0.00 C ATOM 509 C LYS A 33 6.071 -2.285 -2.788 1.00 0.00 C ATOM 510 O LYS A 33 6.192 -3.371 -2.222 1.00 0.00 O ATOM 511 CB LYS A 33 7.531 -1.148 -1.105 1.00 0.00 C ATOM 512 CG LYS A 33 8.773 -1.678 -1.800 1.00 0.00 C ATOM 513 CD LYS A 33 9.641 -2.487 -0.850 1.00 0.00 C ATOM 514 CE LYS A 33 11.101 -2.467 -1.275 1.00 0.00 C ATOM 515 NZ LYS A 33 11.991 -3.043 -0.230 1.00 0.00 N ATOM 0 H LYS A 33 4.995 -1.112 -0.429 1.00 0.00 H new ATOM 0 HA LYS A 33 6.550 -0.202 -2.768 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.763 -0.185 -0.650 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.260 -1.826 -0.296 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.480 -2.300 -2.646 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.350 -0.845 -2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 33 9.549 -2.086 0.159 1.00 0.00 H new ATOM 0 HD3 LYS A 33 9.285 -3.517 -0.817 1.00 0.00 H new ATOM 0 HE2 LYS A 33 11.217 -3.030 -2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 33 11.404 -1.441 -1.485 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 12.977 -3.011 -0.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 11.900 -2.491 0.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 11.719 -4.030 -0.048 1.00 0.00 H new ATOM 529 N TRP A 34 5.716 -2.169 -4.063 1.00 0.00 N ATOM 530 CA TRP A 34 5.442 -3.339 -4.889 1.00 0.00 C ATOM 531 C TRP A 34 6.610 -4.319 -4.850 1.00 0.00 C ATOM 532 O TRP A 34 7.659 -4.072 -5.445 1.00 0.00 O ATOM 533 CB TRP A 34 5.164 -2.916 -6.332 1.00 0.00 C ATOM 534 CG TRP A 34 4.136 -1.831 -6.445 1.00 0.00 C ATOM 535 CD1 TRP A 34 4.326 -0.571 -6.936 1.00 0.00 C ATOM 536 CD2 TRP A 34 2.761 -1.909 -6.057 1.00 0.00 C ATOM 537 NE1 TRP A 34 3.151 0.139 -6.876 1.00 0.00 N ATOM 538 CE2 TRP A 34 2.175 -0.660 -6.342 1.00 0.00 C ATOM 539 CE3 TRP A 34 1.965 -2.913 -5.498 1.00 0.00 C ATOM 540 CZ2 TRP A 34 0.834 -0.391 -6.085 1.00 0.00 C ATOM 541 CZ3 TRP A 34 0.634 -2.645 -5.244 1.00 0.00 C ATOM 542 CH2 TRP A 34 0.079 -1.392 -5.538 1.00 0.00 C ATOM 0 H TRP A 34 5.611 -1.277 -4.547 1.00 0.00 H new ATOM 0 HA TRP A 34 4.560 -3.838 -4.487 1.00 0.00 H new ATOM 0 HB2 TRP A 34 6.093 -2.575 -6.789 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.829 -3.784 -6.900 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.262 -0.189 -7.316 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.026 1.105 -7.180 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.384 -3.882 -5.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.404 0.574 -6.310 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.011 -3.414 -4.812 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -0.965 -1.213 -5.329 1.00 0.00 H new ATOM 553 N ARG A 35 6.421 -5.430 -4.146 1.00 0.00 N ATOM 554 CA ARG A 35 7.460 -6.447 -4.029 1.00 0.00 C ATOM 555 C ARG A 35 8.272 -6.545 -5.318 1.00 0.00 C ATOM 556 O ARG A 35 9.491 -6.379 -5.310 1.00 0.00 O ATOM 557 CB ARG A 35 6.840 -7.805 -3.699 1.00 0.00 C ATOM 558 CG ARG A 35 6.297 -7.899 -2.283 1.00 0.00 C ATOM 559 CD ARG A 35 5.866 -9.318 -1.944 1.00 0.00 C ATOM 560 NE ARG A 35 6.014 -9.609 -0.521 1.00 0.00 N ATOM 561 CZ ARG A 35 5.506 -10.688 0.065 1.00 0.00 C ATOM 562 NH1 ARG A 35 4.822 -11.573 -0.647 1.00 0.00 N ATOM 563 NH2 ARG A 35 5.684 -10.884 1.366 1.00 0.00 N ATOM 0 H ARG A 35 5.558 -5.649 -3.648 1.00 0.00 H new ATOM 0 HA ARG A 35 8.129 -6.156 -3.220 1.00 0.00 H new ATOM 0 HB2 ARG A 35 6.032 -8.007 -4.403 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.590 -8.582 -3.844 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.060 -7.571 -1.577 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.449 -7.224 -2.172 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.826 -9.461 -2.237 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.460 -10.025 -2.522 1.00 0.00 H new ATOM 0 HE ARG A 35 6.536 -8.948 0.055 1.00 0.00 H new ATOM 0 HH11 ARG A 35 4.685 -11.426 -1.647 1.00 0.00 H new ATOM 0 HH12 ARG A 35 4.433 -12.400 -0.195 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.211 -10.206 1.916 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.294 -11.713 1.815 1.00 0.00 H new ATOM 577 N ASP A 36 7.586 -6.817 -6.423 1.00 0.00 N ATOM 578 CA ASP A 36 8.242 -6.938 -7.719 1.00 0.00 C ATOM 579 C ASP A 36 9.177 -5.758 -7.967 1.00 0.00 C ATOM 580 O ASP A 36 10.364 -5.939 -8.240 1.00 0.00 O ATOM 581 CB ASP A 36 7.201 -7.023 -8.836 1.00 0.00 C ATOM 582 CG ASP A 36 7.824 -7.304 -10.189 1.00 0.00 C ATOM 583 OD1 ASP A 36 8.834 -8.038 -10.237 1.00 0.00 O ATOM 584 OD2 ASP A 36 7.303 -6.789 -11.200 1.00 0.00 O ATOM 0 H ASP A 36 6.576 -6.958 -6.447 1.00 0.00 H new ATOM 0 HA ASP A 36 8.834 -7.853 -7.715 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.483 -7.808 -8.600 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.645 -6.086 -8.883 1.00 0.00 H new ATOM 589 N LEU A 37 8.633 -4.550 -7.872 1.00 0.00 N ATOM 590 CA LEU A 37 9.418 -3.339 -8.087 1.00 0.00 C ATOM 591 C LEU A 37 10.308 -3.046 -6.884 1.00 0.00 C ATOM 592 O LEU A 37 10.000 -3.411 -5.749 1.00 0.00 O ATOM 593 CB LEU A 37 8.494 -2.149 -8.354 1.00 0.00 C ATOM 594 CG LEU A 37 7.564 -2.279 -9.561 1.00 0.00 C ATOM 595 CD1 LEU A 37 6.561 -1.136 -9.588 1.00 0.00 C ATOM 596 CD2 LEU A 37 8.369 -2.316 -10.852 1.00 0.00 C ATOM 0 H LEU A 37 7.652 -4.383 -7.648 1.00 0.00 H new ATOM 0 HA LEU A 37 10.055 -3.499 -8.957 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.884 -1.982 -7.466 1.00 0.00 H new ATOM 0 HB3 LEU A 37 9.110 -1.260 -8.489 1.00 0.00 H new ATOM 0 HG LEU A 37 7.013 -3.215 -9.472 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.908 -1.245 -10.454 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.963 -1.155 -8.677 1.00 0.00 H new ATOM 0 HD13 LEU A 37 7.093 -0.187 -9.652 1.00 0.00 H new ATOM 0 HD21 LEU A 37 7.691 -2.409 -11.701 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.946 -1.396 -10.947 1.00 0.00 H new ATOM 0 HD23 LEU A 37 9.047 -3.169 -10.834 1.00 0.00 H new ATOM 608 N PRO A 38 11.438 -2.368 -7.134 1.00 0.00 N ATOM 609 CA PRO A 38 12.394 -2.008 -6.083 1.00 0.00 C ATOM 610 C PRO A 38 11.847 -0.941 -5.142 1.00 0.00 C ATOM 611 O PRO A 38 10.643 -0.687 -5.109 1.00 0.00 O ATOM 612 CB PRO A 38 13.594 -1.467 -6.865 1.00 0.00 C ATOM 613 CG PRO A 38 13.020 -0.984 -8.153 1.00 0.00 C ATOM 614 CD PRO A 38 11.869 -1.901 -8.462 1.00 0.00 C ATOM 0 HA PRO A 38 12.633 -2.856 -5.442 1.00 0.00 H new ATOM 0 HB2 PRO A 38 14.088 -0.660 -6.324 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.341 -2.243 -7.031 1.00 0.00 H new ATOM 0 HG2 PRO A 38 12.684 0.049 -8.067 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.766 -1.012 -8.948 1.00 0.00 H new ATOM 0 HD2 PRO A 38 11.067 -1.378 -8.984 1.00 0.00 H new ATOM 0 HD3 PRO A 38 12.176 -2.730 -9.099 1.00 0.00 H new ATOM 622 N TYR A 39 12.739 -0.318 -4.379 1.00 0.00 N ATOM 623 CA TYR A 39 12.344 0.721 -3.435 1.00 0.00 C ATOM 624 C TYR A 39 12.273 2.082 -4.121 1.00 0.00 C ATOM 625 O TYR A 39 11.410 2.902 -3.810 1.00 0.00 O ATOM 626 CB TYR A 39 13.329 0.778 -2.266 1.00 0.00 C ATOM 627 CG TYR A 39 12.717 1.296 -0.984 1.00 0.00 C ATOM 628 CD1 TYR A 39 12.308 2.619 -0.871 1.00 0.00 C ATOM 629 CD2 TYR A 39 12.547 0.462 0.114 1.00 0.00 C ATOM 630 CE1 TYR A 39 11.750 3.098 0.298 1.00 0.00 C ATOM 631 CE2 TYR A 39 11.988 0.932 1.288 1.00 0.00 C ATOM 632 CZ TYR A 39 11.591 2.250 1.375 1.00 0.00 C ATOM 633 OH TYR A 39 11.034 2.722 2.541 1.00 0.00 O ATOM 0 H TYR A 39 13.740 -0.514 -4.396 1.00 0.00 H new ATOM 0 HA TYR A 39 11.353 0.473 -3.055 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.730 -0.220 -2.090 1.00 0.00 H new ATOM 0 HB3 TYR A 39 14.170 1.415 -2.541 1.00 0.00 H new ATOM 0 HD1 TYR A 39 12.429 3.285 -1.713 1.00 0.00 H new ATOM 0 HD2 TYR A 39 12.857 -0.571 0.049 1.00 0.00 H new ATOM 0 HE1 TYR A 39 11.440 4.130 0.369 1.00 0.00 H new ATOM 0 HE2 TYR A 39 11.863 0.271 2.133 1.00 0.00 H new ATOM 0 HH TYR A 39 10.824 3.674 2.441 1.00 0.00 H new ATOM 643 N ASP A 40 13.187 2.313 -5.057 1.00 0.00 N ATOM 644 CA ASP A 40 13.229 3.573 -5.791 1.00 0.00 C ATOM 645 C ASP A 40 12.087 3.653 -6.799 1.00 0.00 C ATOM 646 O ASP A 40 11.858 4.697 -7.409 1.00 0.00 O ATOM 647 CB ASP A 40 14.571 3.726 -6.508 1.00 0.00 C ATOM 648 CG ASP A 40 14.882 5.169 -6.854 1.00 0.00 C ATOM 649 OD1 ASP A 40 15.092 5.971 -5.920 1.00 0.00 O ATOM 650 OD2 ASP A 40 14.914 5.495 -8.059 1.00 0.00 O ATOM 0 H ASP A 40 13.909 1.644 -5.326 1.00 0.00 H new ATOM 0 HA ASP A 40 13.115 4.386 -5.074 1.00 0.00 H new ATOM 0 HB2 ASP A 40 15.365 3.328 -5.876 1.00 0.00 H new ATOM 0 HB3 ASP A 40 14.562 3.131 -7.421 1.00 0.00 H new ATOM 655 N GLN A 41 11.376 2.543 -6.969 1.00 0.00 N ATOM 656 CA GLN A 41 10.260 2.488 -7.905 1.00 0.00 C ATOM 657 C GLN A 41 8.927 2.506 -7.165 1.00 0.00 C ATOM 658 O GLN A 41 7.866 2.625 -7.778 1.00 0.00 O ATOM 659 CB GLN A 41 10.357 1.233 -8.775 1.00 0.00 C ATOM 660 CG GLN A 41 11.518 1.261 -9.755 1.00 0.00 C ATOM 661 CD GLN A 41 11.150 1.903 -11.078 1.00 0.00 C ATOM 662 OE1 GLN A 41 10.435 2.905 -11.117 1.00 0.00 O ATOM 663 NE2 GLN A 41 11.639 1.330 -12.171 1.00 0.00 N ATOM 0 H GLN A 41 11.553 1.671 -6.471 1.00 0.00 H new ATOM 0 HA GLN A 41 10.312 3.369 -8.544 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.458 0.360 -8.130 1.00 0.00 H new ATOM 0 HB3 GLN A 41 9.427 1.113 -9.330 1.00 0.00 H new ATOM 0 HG2 GLN A 41 12.351 1.806 -9.310 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.863 0.242 -9.933 1.00 0.00 H new ATOM 0 HE21 GLN A 41 12.228 0.501 -12.092 1.00 0.00 H new ATOM 0 HE22 GLN A 41 11.426 1.719 -13.090 1.00 0.00 H new ATOM 672 N ALA A 42 8.988 2.385 -5.843 1.00 0.00 N ATOM 673 CA ALA A 42 7.786 2.389 -5.018 1.00 0.00 C ATOM 674 C ALA A 42 6.851 3.526 -5.416 1.00 0.00 C ATOM 675 O ALA A 42 7.286 4.535 -5.971 1.00 0.00 O ATOM 676 CB ALA A 42 8.156 2.498 -3.546 1.00 0.00 C ATOM 0 H ALA A 42 9.858 2.283 -5.320 1.00 0.00 H new ATOM 0 HA ALA A 42 7.261 1.448 -5.180 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.249 2.500 -2.942 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.778 1.649 -3.263 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.706 3.423 -3.377 1.00 0.00 H new ATOM 682 N SER A 43 5.564 3.355 -5.130 1.00 0.00 N ATOM 683 CA SER A 43 4.567 4.366 -5.463 1.00 0.00 C ATOM 684 C SER A 43 3.627 4.609 -4.286 1.00 0.00 C ATOM 685 O SER A 43 3.239 3.675 -3.584 1.00 0.00 O ATOM 686 CB SER A 43 3.763 3.934 -6.691 1.00 0.00 C ATOM 687 OG SER A 43 4.447 4.262 -7.888 1.00 0.00 O ATOM 0 H SER A 43 5.188 2.527 -4.669 1.00 0.00 H new ATOM 0 HA SER A 43 5.089 5.296 -5.688 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.584 2.859 -6.653 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.787 4.420 -6.681 1.00 0.00 H new ATOM 0 HG SER A 43 3.914 3.974 -8.659 1.00 0.00 H new ATOM 693 N TRP A 44 3.265 5.870 -4.077 1.00 0.00 N ATOM 694 CA TRP A 44 2.371 6.238 -2.985 1.00 0.00 C ATOM 695 C TRP A 44 0.929 5.870 -3.316 1.00 0.00 C ATOM 696 O TRP A 44 0.358 6.369 -4.285 1.00 0.00 O ATOM 697 CB TRP A 44 2.474 7.736 -2.697 1.00 0.00 C ATOM 698 CG TRP A 44 3.553 8.078 -1.714 1.00 0.00 C ATOM 699 CD1 TRP A 44 4.776 8.618 -1.994 1.00 0.00 C ATOM 700 CD2 TRP A 44 3.506 7.902 -0.294 1.00 0.00 C ATOM 701 NE1 TRP A 44 5.492 8.788 -0.833 1.00 0.00 N ATOM 702 CE2 TRP A 44 4.735 8.357 0.224 1.00 0.00 C ATOM 703 CE3 TRP A 44 2.545 7.405 0.591 1.00 0.00 C ATOM 704 CZ2 TRP A 44 5.025 8.328 1.585 1.00 0.00 C ATOM 705 CZ3 TRP A 44 2.835 7.377 1.942 1.00 0.00 C ATOM 706 CH2 TRP A 44 4.066 7.837 2.429 1.00 0.00 C ATOM 0 H TRP A 44 3.577 6.655 -4.649 1.00 0.00 H new ATOM 0 HA TRP A 44 2.674 5.683 -2.097 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.661 8.266 -3.631 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.517 8.092 -2.314 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.129 8.874 -2.982 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.434 9.173 -0.769 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.593 7.049 0.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 5.974 8.681 1.962 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.100 6.994 2.635 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.262 7.803 3.491 1.00 0.00 H new ATOM 717 N GLU A 45 0.345 4.994 -2.504 1.00 0.00 N ATOM 718 CA GLU A 45 -1.031 4.559 -2.713 1.00 0.00 C ATOM 719 C GLU A 45 -1.915 4.969 -1.538 1.00 0.00 C ATOM 720 O GLU A 45 -1.684 4.559 -0.400 1.00 0.00 O ATOM 721 CB GLU A 45 -1.088 3.042 -2.902 1.00 0.00 C ATOM 722 CG GLU A 45 -0.286 2.547 -4.094 1.00 0.00 C ATOM 723 CD GLU A 45 -0.700 3.214 -5.392 1.00 0.00 C ATOM 724 OE1 GLU A 45 -1.896 3.542 -5.536 1.00 0.00 O ATOM 725 OE2 GLU A 45 0.174 3.407 -6.264 1.00 0.00 O ATOM 0 H GLU A 45 0.803 4.572 -1.696 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.405 5.044 -3.615 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.717 2.558 -1.999 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.128 2.738 -3.023 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.773 2.732 -3.917 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.410 1.468 -4.188 1.00 0.00 H new ATOM 732 N SER A 46 -2.928 5.781 -1.822 1.00 0.00 N ATOM 733 CA SER A 46 -3.845 6.251 -0.790 1.00 0.00 C ATOM 734 C SER A 46 -4.389 5.082 0.026 1.00 0.00 C ATOM 735 O SER A 46 -4.098 3.922 -0.263 1.00 0.00 O ATOM 736 CB SER A 46 -5.001 7.030 -1.420 1.00 0.00 C ATOM 737 OG SER A 46 -4.602 7.640 -2.635 1.00 0.00 O ATOM 0 H SER A 46 -3.135 6.127 -2.759 1.00 0.00 H new ATOM 0 HA SER A 46 -3.293 6.912 -0.122 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.839 6.358 -1.605 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.352 7.793 -0.725 1.00 0.00 H new ATOM 0 HG SER A 46 -5.359 8.130 -3.019 1.00 0.00 H new ATOM 743 N GLU A 47 -5.181 5.398 1.046 1.00 0.00 N ATOM 744 CA GLU A 47 -5.765 4.375 1.904 1.00 0.00 C ATOM 745 C GLU A 47 -7.125 3.930 1.373 1.00 0.00 C ATOM 746 O GLU A 47 -7.940 3.374 2.109 1.00 0.00 O ATOM 747 CB GLU A 47 -5.911 4.899 3.334 1.00 0.00 C ATOM 748 CG GLU A 47 -6.993 5.955 3.488 1.00 0.00 C ATOM 749 CD GLU A 47 -7.552 6.018 4.896 1.00 0.00 C ATOM 750 OE1 GLU A 47 -7.692 4.949 5.527 1.00 0.00 O ATOM 751 OE2 GLU A 47 -7.849 7.136 5.367 1.00 0.00 O ATOM 0 H GLU A 47 -5.432 6.354 1.298 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.096 3.515 1.906 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -6.134 4.063 3.997 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.958 5.317 3.658 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.585 6.929 3.219 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.803 5.745 2.789 1.00 0.00 H new ATOM 758 N ASP A 48 -7.362 4.180 0.090 1.00 0.00 N ATOM 759 CA ASP A 48 -8.622 3.806 -0.542 1.00 0.00 C ATOM 760 C ASP A 48 -8.410 2.683 -1.553 1.00 0.00 C ATOM 761 O ASP A 48 -9.346 1.963 -1.901 1.00 0.00 O ATOM 762 CB ASP A 48 -9.251 5.018 -1.231 1.00 0.00 C ATOM 763 CG ASP A 48 -10.704 4.785 -1.599 1.00 0.00 C ATOM 764 OD1 ASP A 48 -11.030 3.665 -2.043 1.00 0.00 O ATOM 765 OD2 ASP A 48 -11.513 5.723 -1.443 1.00 0.00 O ATOM 0 H ASP A 48 -6.698 4.640 -0.533 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.298 3.448 0.235 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.180 5.884 -0.573 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.685 5.255 -2.132 1.00 0.00 H new ATOM 770 N VAL A 49 -7.175 2.541 -2.023 1.00 0.00 N ATOM 771 CA VAL A 49 -6.840 1.507 -2.994 1.00 0.00 C ATOM 772 C VAL A 49 -7.113 0.116 -2.432 1.00 0.00 C ATOM 773 O VAL A 49 -6.968 -0.118 -1.233 1.00 0.00 O ATOM 774 CB VAL A 49 -5.363 1.595 -3.421 1.00 0.00 C ATOM 775 CG1 VAL A 49 -5.099 2.894 -4.168 1.00 0.00 C ATOM 776 CG2 VAL A 49 -4.450 1.472 -2.210 1.00 0.00 C ATOM 0 H VAL A 49 -6.389 3.130 -1.747 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.473 1.675 -3.865 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.148 0.766 -4.095 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -4.050 2.938 -4.462 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.727 2.936 -5.058 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.330 3.740 -3.520 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.410 1.536 -2.530 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.664 2.279 -1.509 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.621 0.513 -1.722 1.00 0.00 H new ATOM 786 N GLU A 50 -7.509 -0.802 -3.307 1.00 0.00 N ATOM 787 CA GLU A 50 -7.803 -2.171 -2.897 1.00 0.00 C ATOM 788 C GLU A 50 -6.693 -3.121 -3.337 1.00 0.00 C ATOM 789 O GLU A 50 -6.408 -3.251 -4.528 1.00 0.00 O ATOM 790 CB GLU A 50 -9.141 -2.626 -3.484 1.00 0.00 C ATOM 791 CG GLU A 50 -9.148 -2.694 -5.002 1.00 0.00 C ATOM 792 CD GLU A 50 -10.550 -2.768 -5.576 1.00 0.00 C ATOM 793 OE1 GLU A 50 -11.379 -1.903 -5.227 1.00 0.00 O ATOM 794 OE2 GLU A 50 -10.817 -3.691 -6.374 1.00 0.00 O ATOM 0 H GLU A 50 -7.634 -0.624 -4.304 1.00 0.00 H new ATOM 0 HA GLU A 50 -7.865 -2.192 -1.809 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.388 -3.609 -3.084 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -9.924 -1.942 -3.156 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.641 -1.817 -5.404 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.580 -3.566 -5.326 1.00 0.00 H new ATOM 801 N ILE A 51 -6.069 -3.780 -2.367 1.00 0.00 N ATOM 802 CA ILE A 51 -4.990 -4.718 -2.653 1.00 0.00 C ATOM 803 C ILE A 51 -5.067 -5.939 -1.743 1.00 0.00 C ATOM 804 O ILE A 51 -5.585 -5.863 -0.629 1.00 0.00 O ATOM 805 CB ILE A 51 -3.610 -4.056 -2.488 1.00 0.00 C ATOM 806 CG1 ILE A 51 -3.553 -2.743 -3.272 1.00 0.00 C ATOM 807 CG2 ILE A 51 -2.510 -5.001 -2.948 1.00 0.00 C ATOM 808 CD1 ILE A 51 -2.506 -1.779 -2.760 1.00 0.00 C ATOM 0 H ILE A 51 -6.292 -3.682 -1.376 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.112 -5.032 -3.690 1.00 0.00 H new ATOM 0 HB ILE A 51 -3.454 -3.835 -1.432 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.351 -2.963 -4.320 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -4.530 -2.262 -3.230 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.541 -4.518 -2.825 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.540 -5.912 -2.351 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.660 -5.251 -3.998 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.522 -0.871 -3.362 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.719 -1.529 -1.721 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.521 -2.242 -2.827 1.00 0.00 H new ATOM 820 N GLN A 52 -4.548 -7.064 -2.225 1.00 0.00 N ATOM 821 CA GLN A 52 -4.557 -8.301 -1.453 1.00 0.00 C ATOM 822 C GLN A 52 -4.043 -8.064 -0.037 1.00 0.00 C ATOM 823 O GLN A 52 -2.926 -7.584 0.156 1.00 0.00 O ATOM 824 CB GLN A 52 -3.705 -9.365 -2.146 1.00 0.00 C ATOM 825 CG GLN A 52 -4.191 -10.785 -1.907 1.00 0.00 C ATOM 826 CD GLN A 52 -3.311 -11.824 -2.574 1.00 0.00 C ATOM 827 OE1 GLN A 52 -2.398 -11.488 -3.328 1.00 0.00 O ATOM 828 NE2 GLN A 52 -3.583 -13.095 -2.300 1.00 0.00 N ATOM 0 H GLN A 52 -4.116 -7.144 -3.146 1.00 0.00 H new ATOM 0 HA GLN A 52 -5.587 -8.653 -1.391 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -3.695 -9.169 -3.218 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.676 -9.279 -1.797 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -4.225 -10.978 -0.835 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -5.210 -10.884 -2.281 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.350 -13.328 -1.669 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -3.025 -13.838 -2.721 1.00 0.00 H new ATOM 837 N ASP A 53 -4.865 -8.402 0.950 1.00 0.00 N ATOM 838 CA ASP A 53 -4.494 -8.227 2.349 1.00 0.00 C ATOM 839 C ASP A 53 -3.963 -6.818 2.597 1.00 0.00 C ATOM 840 O ASP A 53 -3.014 -6.627 3.359 1.00 0.00 O ATOM 841 CB ASP A 53 -3.441 -9.261 2.753 1.00 0.00 C ATOM 842 CG ASP A 53 -3.922 -10.684 2.552 1.00 0.00 C ATOM 843 OD1 ASP A 53 -4.922 -11.069 3.193 1.00 0.00 O ATOM 844 OD2 ASP A 53 -3.298 -11.414 1.753 1.00 0.00 O ATOM 0 H ASP A 53 -5.794 -8.799 0.807 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.386 -8.373 2.958 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -2.535 -9.101 2.168 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.175 -9.115 3.800 1.00 0.00 H new ATOM 849 N TYR A 54 -4.579 -5.836 1.949 1.00 0.00 N ATOM 850 CA TYR A 54 -4.166 -4.446 2.097 1.00 0.00 C ATOM 851 C TYR A 54 -4.448 -3.941 3.508 1.00 0.00 C ATOM 852 O TYR A 54 -3.635 -3.229 4.099 1.00 0.00 O ATOM 853 CB TYR A 54 -4.888 -3.566 1.075 1.00 0.00 C ATOM 854 CG TYR A 54 -4.414 -2.131 1.069 1.00 0.00 C ATOM 855 CD1 TYR A 54 -3.075 -1.819 1.272 1.00 0.00 C ATOM 856 CD2 TYR A 54 -5.305 -1.085 0.860 1.00 0.00 C ATOM 857 CE1 TYR A 54 -2.637 -0.509 1.268 1.00 0.00 C ATOM 858 CE2 TYR A 54 -4.876 0.228 0.853 1.00 0.00 C ATOM 859 CZ TYR A 54 -3.541 0.511 1.058 1.00 0.00 C ATOM 860 OH TYR A 54 -3.109 1.818 1.052 1.00 0.00 O ATOM 0 H TYR A 54 -5.366 -5.977 1.316 1.00 0.00 H new ATOM 0 HA TYR A 54 -3.092 -4.392 1.919 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.749 -3.990 0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -5.958 -3.585 1.283 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.364 -2.615 1.436 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.351 -1.303 0.700 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.593 -0.285 1.428 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -5.582 1.029 0.688 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.624 2.330 0.394 1.00 0.00 H new ATOM 870 N ASP A 55 -5.605 -4.315 4.043 1.00 0.00 N ATOM 871 CA ASP A 55 -5.996 -3.902 5.386 1.00 0.00 C ATOM 872 C ASP A 55 -5.050 -4.486 6.431 1.00 0.00 C ATOM 873 O ASP A 55 -4.705 -3.824 7.410 1.00 0.00 O ATOM 874 CB ASP A 55 -7.432 -4.339 5.679 1.00 0.00 C ATOM 875 CG ASP A 55 -8.418 -3.815 4.654 1.00 0.00 C ATOM 876 OD1 ASP A 55 -8.618 -4.490 3.623 1.00 0.00 O ATOM 877 OD2 ASP A 55 -8.990 -2.729 4.884 1.00 0.00 O ATOM 0 H ASP A 55 -6.289 -4.904 3.567 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.938 -2.815 5.437 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.480 -5.428 5.701 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.721 -3.987 6.669 1.00 0.00 H new ATOM 882 N LEU A 56 -4.634 -5.729 6.216 1.00 0.00 N ATOM 883 CA LEU A 56 -3.728 -6.404 7.139 1.00 0.00 C ATOM 884 C LEU A 56 -2.437 -5.610 7.313 1.00 0.00 C ATOM 885 O LEU A 56 -2.028 -5.308 8.434 1.00 0.00 O ATOM 886 CB LEU A 56 -3.410 -7.812 6.635 1.00 0.00 C ATOM 887 CG LEU A 56 -4.572 -8.806 6.643 1.00 0.00 C ATOM 888 CD1 LEU A 56 -4.062 -10.226 6.451 1.00 0.00 C ATOM 889 CD2 LEU A 56 -5.363 -8.693 7.938 1.00 0.00 C ATOM 0 H LEU A 56 -4.910 -6.290 5.410 1.00 0.00 H new ATOM 0 HA LEU A 56 -4.223 -6.475 8.108 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.031 -7.735 5.616 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.604 -8.221 7.244 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.236 -8.565 5.813 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -4.903 -10.919 6.460 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.541 -10.300 5.496 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.376 -10.479 7.259 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.186 -9.408 7.925 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -4.709 -8.907 8.784 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.761 -7.683 8.034 1.00 0.00 H new ATOM 901 N PHE A 57 -1.802 -5.272 6.195 1.00 0.00 N ATOM 902 CA PHE A 57 -0.558 -4.512 6.224 1.00 0.00 C ATOM 903 C PHE A 57 -0.721 -3.231 7.037 1.00 0.00 C ATOM 904 O PHE A 57 -0.029 -3.021 8.033 1.00 0.00 O ATOM 905 CB PHE A 57 -0.110 -4.173 4.800 1.00 0.00 C ATOM 906 CG PHE A 57 0.701 -5.258 4.152 1.00 0.00 C ATOM 907 CD1 PHE A 57 0.122 -6.473 3.826 1.00 0.00 C ATOM 908 CD2 PHE A 57 2.043 -5.062 3.869 1.00 0.00 C ATOM 909 CE1 PHE A 57 0.866 -7.474 3.229 1.00 0.00 C ATOM 910 CE2 PHE A 57 2.792 -6.058 3.271 1.00 0.00 C ATOM 911 CZ PHE A 57 2.203 -7.266 2.952 1.00 0.00 C ATOM 0 H PHE A 57 -2.128 -5.512 5.259 1.00 0.00 H new ATOM 0 HA PHE A 57 0.204 -5.128 6.701 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.990 -3.974 4.189 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.477 -3.255 4.821 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.923 -6.641 4.041 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.509 -4.120 4.118 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.402 -8.417 2.980 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.837 -5.892 3.053 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.787 -8.046 2.487 1.00 0.00 H new ATOM 921 N LYS A 58 -1.642 -2.377 6.604 1.00 0.00 N ATOM 922 CA LYS A 58 -1.900 -1.116 7.290 1.00 0.00 C ATOM 923 C LYS A 58 -2.104 -1.342 8.785 1.00 0.00 C ATOM 924 O LYS A 58 -1.547 -0.621 9.612 1.00 0.00 O ATOM 925 CB LYS A 58 -3.130 -0.429 6.694 1.00 0.00 C ATOM 926 CG LYS A 58 -3.058 -0.252 5.188 1.00 0.00 C ATOM 927 CD LYS A 58 -4.433 -0.345 4.548 1.00 0.00 C ATOM 928 CE LYS A 58 -5.165 0.987 4.604 1.00 0.00 C ATOM 929 NZ LYS A 58 -5.489 1.385 6.002 1.00 0.00 N ATOM 0 H LYS A 58 -2.223 -2.535 5.781 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.031 -0.472 7.153 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -4.017 -1.013 6.941 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.252 0.548 7.161 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.612 0.715 4.956 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.405 -1.014 4.762 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.332 -0.662 3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -5.022 -1.107 5.058 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -4.550 1.759 4.140 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -6.085 0.920 4.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.387 1.910 6.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -5.577 0.534 6.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.729 1.989 6.376 1.00 0.00 H new ATOM 943 N GLN A 59 -2.905 -2.348 9.123 1.00 0.00 N ATOM 944 CA GLN A 59 -3.181 -2.668 10.518 1.00 0.00 C ATOM 945 C GLN A 59 -1.911 -3.113 11.236 1.00 0.00 C ATOM 946 O GLN A 59 -1.722 -2.826 12.418 1.00 0.00 O ATOM 947 CB GLN A 59 -4.244 -3.764 10.611 1.00 0.00 C ATOM 948 CG GLN A 59 -4.564 -4.182 12.037 1.00 0.00 C ATOM 949 CD GLN A 59 -5.489 -3.207 12.738 1.00 0.00 C ATOM 950 OE1 GLN A 59 -5.798 -2.138 12.210 1.00 0.00 O ATOM 951 NE2 GLN A 59 -5.936 -3.570 13.934 1.00 0.00 N ATOM 0 H GLN A 59 -3.374 -2.955 8.450 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.555 -1.767 11.004 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.158 -3.414 10.130 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.904 -4.637 10.053 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -5.024 -5.170 12.027 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -3.636 -4.268 12.603 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.654 -4.465 14.334 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -6.561 -2.954 14.453 1.00 0.00 H new ATOM 960 N SER A 60 -1.044 -3.815 10.514 1.00 0.00 N ATOM 961 CA SER A 60 0.207 -4.303 11.084 1.00 0.00 C ATOM 962 C SER A 60 1.192 -3.157 11.294 1.00 0.00 C ATOM 963 O SER A 60 1.576 -2.853 12.423 1.00 0.00 O ATOM 964 CB SER A 60 0.827 -5.363 10.173 1.00 0.00 C ATOM 965 OG SER A 60 0.364 -6.660 10.509 1.00 0.00 O ATOM 0 H SER A 60 -1.184 -4.059 9.534 1.00 0.00 H new ATOM 0 HA SER A 60 -0.014 -4.751 12.053 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.580 -5.143 9.134 1.00 0.00 H new ATOM 0 HB3 SER A 60 1.913 -5.328 10.257 1.00 0.00 H new ATOM 0 HG SER A 60 0.774 -7.319 9.911 1.00 0.00 H new ATOM 971 N TYR A 61 1.597 -2.525 10.198 1.00 0.00 N ATOM 972 CA TYR A 61 2.539 -1.414 10.260 1.00 0.00 C ATOM 973 C TYR A 61 2.256 -0.527 11.468 1.00 0.00 C ATOM 974 O TYR A 61 3.160 -0.200 12.237 1.00 0.00 O ATOM 975 CB TYR A 61 2.468 -0.586 8.976 1.00 0.00 C ATOM 976 CG TYR A 61 3.211 0.728 9.061 1.00 0.00 C ATOM 977 CD1 TYR A 61 4.584 0.788 8.854 1.00 0.00 C ATOM 978 CD2 TYR A 61 2.541 1.910 9.349 1.00 0.00 C ATOM 979 CE1 TYR A 61 5.267 1.986 8.932 1.00 0.00 C ATOM 980 CE2 TYR A 61 3.215 3.114 9.428 1.00 0.00 C ATOM 981 CZ TYR A 61 4.578 3.146 9.219 1.00 0.00 C ATOM 982 OH TYR A 61 5.254 4.342 9.296 1.00 0.00 O ATOM 0 H TYR A 61 1.288 -2.763 9.256 1.00 0.00 H new ATOM 0 HA TYR A 61 3.543 -1.827 10.363 1.00 0.00 H new ATOM 0 HB2 TYR A 61 2.876 -1.172 8.153 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.423 -0.388 8.739 1.00 0.00 H new ATOM 0 HD1 TYR A 61 5.126 -0.118 8.628 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.474 1.888 9.514 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.334 2.014 8.769 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.678 4.024 9.652 1.00 0.00 H new ATOM 0 HH TYR A 61 4.623 5.062 9.505 1.00 0.00 H new ATOM 992 N TRP A 62 0.995 -0.141 11.627 1.00 0.00 N ATOM 993 CA TRP A 62 0.591 0.709 12.741 1.00 0.00 C ATOM 994 C TRP A 62 0.962 0.071 14.075 1.00 0.00 C ATOM 995 O TRP A 62 1.752 0.623 14.839 1.00 0.00 O ATOM 996 CB TRP A 62 -0.915 0.972 12.689 1.00 0.00 C ATOM 997 CG TRP A 62 -1.299 2.030 11.699 1.00 0.00 C ATOM 998 CD1 TRP A 62 -2.199 1.910 10.680 1.00 0.00 C ATOM 999 CD2 TRP A 62 -0.792 3.368 11.635 1.00 0.00 C ATOM 1000 NE1 TRP A 62 -2.283 3.093 9.985 1.00 0.00 N ATOM 1001 CE2 TRP A 62 -1.430 4.003 10.552 1.00 0.00 C ATOM 1002 CE3 TRP A 62 0.137 4.091 12.388 1.00 0.00 C ATOM 1003 CZ2 TRP A 62 -1.167 5.326 10.204 1.00 0.00 C ATOM 1004 CZ3 TRP A 62 0.397 5.404 12.042 1.00 0.00 C ATOM 1005 CH2 TRP A 62 -0.253 6.010 10.959 1.00 0.00 C ATOM 0 H TRP A 62 0.235 -0.403 10.999 1.00 0.00 H new ATOM 0 HA TRP A 62 1.122 1.657 12.653 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -1.430 0.045 12.437 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -1.259 1.269 13.680 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -2.762 1.017 10.453 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -2.883 3.265 9.178 1.00 0.00 H new ATOM 0 HE3 TRP A 62 0.643 3.632 13.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -1.666 5.795 9.369 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 1.114 5.972 12.616 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -0.028 7.038 10.715 1.00 0.00 H new ATOM 1016 N ASN A 63 0.387 -1.096 14.348 1.00 0.00 N ATOM 1017 CA ASN A 63 0.658 -1.809 15.591 1.00 0.00 C ATOM 1018 C ASN A 63 2.157 -1.861 15.873 1.00 0.00 C ATOM 1019 O ASN A 63 2.603 -1.546 16.977 1.00 0.00 O ATOM 1020 CB ASN A 63 0.092 -3.229 15.522 1.00 0.00 C ATOM 1021 CG ASN A 63 -1.372 -3.287 15.913 1.00 0.00 C ATOM 1022 OD1 ASN A 63 -1.747 -2.901 17.020 1.00 0.00 O ATOM 1023 ND2 ASN A 63 -2.209 -3.772 15.002 1.00 0.00 N ATOM 0 H ASN A 63 -0.269 -1.568 13.726 1.00 0.00 H new ATOM 0 HA ASN A 63 0.172 -1.269 16.404 1.00 0.00 H new ATOM 0 HB2 ASN A 63 0.211 -3.616 14.510 1.00 0.00 H new ATOM 0 HB3 ASN A 63 0.667 -3.879 16.181 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -3.206 -3.836 15.208 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -1.855 -4.081 14.097 1.00 0.00 H new ATOM 1030 N HIS A 64 2.929 -2.259 14.868 1.00 0.00 N ATOM 1031 CA HIS A 64 4.378 -2.351 15.007 1.00 0.00 C ATOM 1032 C HIS A 64 5.050 -1.056 14.560 1.00 0.00 C ATOM 1033 O HIS A 64 5.793 -0.436 15.321 1.00 0.00 O ATOM 1034 CB HIS A 64 4.917 -3.527 14.191 1.00 0.00 C ATOM 1035 CG HIS A 64 6.409 -3.527 14.054 1.00 0.00 C ATOM 1036 ND1 HIS A 64 7.256 -2.578 13.593 1.00 0.00 N flip ATOM 1037 CD2 HIS A 64 7.197 -4.600 14.414 1.00 0.00 C flip ATOM 1038 CE1 HIS A 64 8.527 -3.089 13.682 1.00 0.00 C flip ATOM 1039 NE2 HIS A 64 8.464 -4.310 14.181 1.00 0.00 N flip ATOM 0 H HIS A 64 2.576 -2.523 13.948 1.00 0.00 H new ATOM 0 HA HIS A 64 4.607 -2.514 16.060 1.00 0.00 H new ATOM 0 HB2 HIS A 64 4.604 -4.459 14.661 1.00 0.00 H new ATOM 0 HB3 HIS A 64 4.469 -3.505 13.198 1.00 0.00 H new ATOM 0 HD2 HIS A 64 6.835 -5.532 14.823 1.00 0.00 H new ATOM 0 HE1 HIS A 64 9.432 -2.576 13.391 1.00 0.00 H new ATOM 0 HE2 HIS A 64 9.259 -4.925 14.357 1.00 0.00 H new