USER MOD reduce.3.24.130724 H: found=0, std=0, add=441, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 441 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 18 ASN : amide:sc= -6.08! C(o=-6!,f=-8.5!) USER MOD Set 1.2: A 90 THR OG1 : rot 180:sc= 0.0696 USER MOD Single : A 16 MET CE :methyl 180:sc= -0.186 (180deg=-0.186) USER MOD Single : A 34 SER OG : rot -99:sc= 1.72 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 HIS : no HD1:sc= -0.133 X(o=-0.13,f=0) USER MOD Single : A 69 TYR OH : rot 30:sc= 0 USER MOD Single : A 70 GLN : amide:sc= -0.358 K(o=-0.36,f=-3!) USER MOD Single : A 75 HIS : no HD1:sc= 0 X(o=0,f=-0.0062) USER MOD Single : A 77 ASN : amide:sc= -0.0101 X(o=-0.01,f=-0.1) USER MOD Single : A 79 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 THR OG1 : rot 180:sc= 0 USER MOD Single : A 93 MET CE :methyl 135:sc= -6.15! (180deg=-12.4!) USER MOD Single : A 94 HIS : no HD1:sc= -6.47! C(o=-6.5!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 122 N VAL A 12 -13.558 -9.522 -0.694 1.00 0.00 N ATOM 123 CA VAL A 12 -12.196 -9.894 -1.035 1.00 0.00 C ATOM 124 C VAL A 12 -11.957 -11.354 -0.644 1.00 0.00 C ATOM 125 O VAL A 12 -12.373 -11.789 0.429 1.00 0.00 O ATOM 126 CB VAL A 12 -11.209 -8.930 -0.374 1.00 0.00 C ATOM 127 CG1 VAL A 12 -9.766 -9.402 -0.569 1.00 0.00 C ATOM 128 CG2 VAL A 12 -11.396 -7.506 -0.902 1.00 0.00 C ATOM 0 HA VAL A 12 -12.037 -9.815 -2.110 1.00 0.00 H new ATOM 0 HB VAL A 12 -11.416 -8.921 0.696 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -9.085 -8.699 -0.089 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -9.642 -10.389 -0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.541 -9.455 -1.634 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -10.682 -6.841 -0.416 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -11.229 -7.492 -1.979 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -12.410 -7.169 -0.688 1.00 0.00 H new ATOM 138 N PRO A 13 -11.271 -12.090 -1.559 1.00 0.00 N ATOM 139 CA PRO A 13 -10.972 -13.491 -1.320 1.00 0.00 C ATOM 140 C PRO A 13 -9.844 -13.646 -0.299 1.00 0.00 C ATOM 141 O PRO A 13 -9.356 -12.657 0.247 1.00 0.00 O ATOM 142 CB PRO A 13 -10.617 -14.056 -2.686 1.00 0.00 C ATOM 143 CG PRO A 13 -10.279 -12.857 -3.558 1.00 0.00 C ATOM 144 CD PRO A 13 -10.762 -11.608 -2.840 1.00 0.00 C ATOM 0 HA PRO A 13 -11.813 -14.031 -0.885 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -9.771 -14.740 -2.618 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -11.451 -14.620 -3.104 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -9.205 -12.804 -3.735 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -10.759 -12.947 -4.533 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -9.951 -10.893 -2.700 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -11.540 -11.100 -3.409 1.00 0.00 H new ATOM 152 N ALA A 14 -9.462 -14.894 -0.070 1.00 0.00 N ATOM 153 CA ALA A 14 -8.400 -15.190 0.876 1.00 0.00 C ATOM 154 C ALA A 14 -7.110 -15.491 0.111 1.00 0.00 C ATOM 155 O ALA A 14 -6.094 -15.837 0.712 1.00 0.00 O ATOM 156 CB ALA A 14 -8.828 -16.350 1.777 1.00 0.00 C ATOM 0 H ALA A 14 -9.869 -15.712 -0.524 1.00 0.00 H new ATOM 0 HA ALA A 14 -8.208 -14.331 1.519 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -8.031 -16.572 2.487 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -9.732 -16.074 2.320 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -9.026 -17.231 1.166 1.00 0.00 H new ATOM 162 N ASP A 15 -7.192 -15.348 -1.204 1.00 0.00 N ATOM 163 CA ASP A 15 -6.043 -15.601 -2.057 1.00 0.00 C ATOM 164 C ASP A 15 -5.449 -14.266 -2.513 1.00 0.00 C ATOM 165 O ASP A 15 -4.268 -14.191 -2.848 1.00 0.00 O ATOM 166 CB ASP A 15 -6.447 -16.389 -3.304 1.00 0.00 C ATOM 167 CG ASP A 15 -5.400 -17.385 -3.807 1.00 0.00 C ATOM 168 OD1 ASP A 15 -4.835 -18.097 -2.948 1.00 0.00 O ATOM 169 OD2 ASP A 15 -5.187 -17.411 -5.038 1.00 0.00 O ATOM 0 H ASP A 15 -8.036 -15.060 -1.699 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.318 -16.179 -1.484 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -7.369 -16.930 -3.090 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.670 -15.684 -4.105 1.00 0.00 H new ATOM 174 N MET A 16 -6.296 -13.247 -2.512 1.00 0.00 N ATOM 175 CA MET A 16 -5.869 -11.920 -2.921 1.00 0.00 C ATOM 176 C MET A 16 -5.719 -10.995 -1.711 1.00 0.00 C ATOM 177 O MET A 16 -6.138 -11.338 -0.607 1.00 0.00 O ATOM 178 CB MET A 16 -6.895 -11.330 -3.891 1.00 0.00 C ATOM 179 CG MET A 16 -6.935 -12.127 -5.197 1.00 0.00 C ATOM 180 SD MET A 16 -7.411 -11.061 -6.547 1.00 0.00 S ATOM 181 CE MET A 16 -5.828 -10.339 -6.945 1.00 0.00 C ATOM 0 H MET A 16 -7.275 -13.314 -2.235 1.00 0.00 H new ATOM 0 HA MET A 16 -4.899 -12.006 -3.412 1.00 0.00 H new ATOM 0 HB2 MET A 16 -7.882 -11.333 -3.428 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.645 -10.290 -4.103 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.957 -12.565 -5.396 1.00 0.00 H new ATOM 0 HG3 MET A 16 -7.641 -12.952 -5.108 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.944 -9.642 -7.775 1.00 0.00 H new ATOM 0 HE2 MET A 16 -5.442 -9.807 -6.076 1.00 0.00 H new ATOM 0 HE3 MET A 16 -5.130 -11.127 -7.228 1.00 0.00 H new ATOM 191 N ILE A 17 -5.122 -9.839 -1.961 1.00 0.00 N ATOM 192 CA ILE A 17 -4.912 -8.862 -0.906 1.00 0.00 C ATOM 193 C ILE A 17 -5.521 -7.523 -1.328 1.00 0.00 C ATOM 194 O ILE A 17 -5.080 -6.915 -2.302 1.00 0.00 O ATOM 195 CB ILE A 17 -3.428 -8.774 -0.545 1.00 0.00 C ATOM 196 CG1 ILE A 17 -2.893 -10.134 -0.090 1.00 0.00 C ATOM 197 CG2 ILE A 17 -3.181 -7.684 0.499 1.00 0.00 C ATOM 198 CD1 ILE A 17 -1.466 -10.358 -0.593 1.00 0.00 C ATOM 0 H ILE A 17 -4.777 -9.557 -2.879 1.00 0.00 H new ATOM 0 HA ILE A 17 -5.421 -9.172 0.006 1.00 0.00 H new ATOM 0 HB ILE A 17 -2.875 -8.493 -1.441 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -2.912 -10.191 0.998 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -3.542 -10.927 -0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.118 -7.643 0.738 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.501 -6.721 0.102 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -3.747 -7.911 1.402 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -1.110 -11.331 -0.256 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -1.455 -10.325 -1.682 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.815 -9.577 -0.200 1.00 0.00 H new ATOM 210 N ASN A 18 -6.527 -7.104 -0.574 1.00 0.00 N ATOM 211 CA ASN A 18 -7.202 -5.849 -0.858 1.00 0.00 C ATOM 212 C ASN A 18 -6.319 -4.685 -0.402 1.00 0.00 C ATOM 213 O ASN A 18 -5.885 -4.644 0.748 1.00 0.00 O ATOM 214 CB ASN A 18 -8.531 -5.756 -0.105 1.00 0.00 C ATOM 215 CG ASN A 18 -9.609 -5.105 -0.975 1.00 0.00 C ATOM 216 OD1 ASN A 18 -9.727 -5.365 -2.161 1.00 0.00 O ATOM 217 ND2 ASN A 18 -10.386 -4.247 -0.321 1.00 0.00 N ATOM 0 H ASN A 18 -6.891 -7.611 0.233 1.00 0.00 H new ATOM 0 HA ASN A 18 -7.390 -5.803 -1.931 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -8.854 -6.753 0.195 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.396 -5.176 0.808 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -11.135 -3.760 -0.813 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -10.233 -4.075 0.673 1.00 0.00 H new ATOM 224 N LEU A 19 -6.078 -3.769 -1.328 1.00 0.00 N ATOM 225 CA LEU A 19 -5.254 -2.608 -1.036 1.00 0.00 C ATOM 226 C LEU A 19 -6.092 -1.339 -1.201 1.00 0.00 C ATOM 227 O LEU A 19 -6.889 -1.234 -2.133 1.00 0.00 O ATOM 228 CB LEU A 19 -3.986 -2.623 -1.891 1.00 0.00 C ATOM 229 CG LEU A 19 -2.815 -3.441 -1.341 1.00 0.00 C ATOM 230 CD1 LEU A 19 -1.973 -2.609 -0.372 1.00 0.00 C ATOM 231 CD2 LEU A 19 -3.308 -4.741 -0.702 1.00 0.00 C ATOM 0 H LEU A 19 -6.439 -3.807 -2.281 1.00 0.00 H new ATOM 0 HA LEU A 19 -4.913 -2.633 -0.001 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -4.242 -3.010 -2.878 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -3.652 -1.595 -2.028 1.00 0.00 H new ATOM 0 HG LEU A 19 -2.168 -3.716 -2.174 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -1.148 -3.213 0.004 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.576 -1.737 -0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.594 -2.283 0.462 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.457 -5.304 -0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -3.988 -4.509 0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -3.831 -5.338 -1.449 1.00 0.00 H new ATOM 243 N ARG A 20 -5.884 -0.407 -0.283 1.00 0.00 N ATOM 244 CA ARG A 20 -6.610 0.851 -0.315 1.00 0.00 C ATOM 245 C ARG A 20 -5.726 1.960 -0.887 1.00 0.00 C ATOM 246 O ARG A 20 -4.791 2.415 -0.230 1.00 0.00 O ATOM 247 CB ARG A 20 -7.078 1.253 1.085 1.00 0.00 C ATOM 248 CG ARG A 20 -8.485 1.852 1.042 1.00 0.00 C ATOM 249 CD ARG A 20 -8.913 2.346 2.426 1.00 0.00 C ATOM 250 NE ARG A 20 -10.388 2.301 2.545 1.00 0.00 N ATOM 251 CZ ARG A 20 -11.087 2.967 3.474 1.00 0.00 C ATOM 252 NH1 ARG A 20 -10.450 3.734 4.370 1.00 0.00 N ATOM 253 NH2 ARG A 20 -12.423 2.867 3.508 1.00 0.00 N ATOM 0 H ARG A 20 -5.223 -0.498 0.488 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.484 0.713 -0.952 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -7.070 0.381 1.739 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -6.383 1.977 1.510 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -8.510 2.679 0.333 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -9.192 1.104 0.684 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.458 1.727 3.199 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.558 3.364 2.584 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.904 1.727 1.878 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.433 3.811 4.345 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.982 4.241 5.077 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.908 2.284 2.826 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.955 3.374 4.215 1.00 0.00 H new ATOM 267 N LEU A 21 -6.052 2.364 -2.106 1.00 0.00 N ATOM 268 CA LEU A 21 -5.299 3.412 -2.774 1.00 0.00 C ATOM 269 C LEU A 21 -5.897 4.773 -2.413 1.00 0.00 C ATOM 270 O LEU A 21 -6.972 5.130 -2.893 1.00 0.00 O ATOM 271 CB LEU A 21 -5.235 3.148 -4.280 1.00 0.00 C ATOM 272 CG LEU A 21 -4.315 2.009 -4.723 1.00 0.00 C ATOM 273 CD1 LEU A 21 -2.844 2.413 -4.603 1.00 0.00 C ATOM 274 CD2 LEU A 21 -4.621 0.725 -3.950 1.00 0.00 C ATOM 0 H LEU A 21 -6.828 1.984 -2.649 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.265 3.417 -2.430 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -6.243 2.933 -4.634 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -4.912 4.063 -4.776 1.00 0.00 H new ATOM 0 HG LEU A 21 -4.508 1.805 -5.776 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -2.212 1.585 -4.924 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.653 3.281 -5.233 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -2.618 2.661 -3.566 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -3.953 -0.069 -4.284 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -4.474 0.898 -2.884 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -5.655 0.429 -4.130 1.00 0.00 H new ATOM 286 N ILE A 22 -5.173 5.497 -1.572 1.00 0.00 N ATOM 287 CA ILE A 22 -5.618 6.811 -1.141 1.00 0.00 C ATOM 288 C ILE A 22 -5.013 7.876 -2.058 1.00 0.00 C ATOM 289 O ILE A 22 -3.887 7.726 -2.530 1.00 0.00 O ATOM 290 CB ILE A 22 -5.303 7.025 0.341 1.00 0.00 C ATOM 291 CG1 ILE A 22 -5.771 5.833 1.178 1.00 0.00 C ATOM 292 CG2 ILE A 22 -5.893 8.344 0.842 1.00 0.00 C ATOM 293 CD1 ILE A 22 -5.478 6.057 2.663 1.00 0.00 C ATOM 0 H ILE A 22 -4.281 5.198 -1.178 1.00 0.00 H new ATOM 0 HA ILE A 22 -6.701 6.893 -1.228 1.00 0.00 H new ATOM 0 HB ILE A 22 -4.221 7.093 0.454 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -6.841 5.680 1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -5.271 4.926 0.838 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -5.655 8.471 1.898 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -5.470 9.171 0.272 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -6.975 8.331 0.713 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -5.821 5.195 3.236 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -4.405 6.185 2.807 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -5.999 6.951 3.006 1.00 0.00 H new ATOM 416 N GLU A 30 -10.498 0.753 -3.433 1.00 0.00 N ATOM 417 CA GLU A 30 -10.049 -0.573 -3.043 1.00 0.00 C ATOM 418 C GLU A 30 -9.637 -1.378 -4.277 1.00 0.00 C ATOM 419 O GLU A 30 -10.374 -1.436 -5.260 1.00 0.00 O ATOM 420 CB GLU A 30 -11.131 -1.305 -2.246 1.00 0.00 C ATOM 421 CG GLU A 30 -11.345 -0.650 -0.881 1.00 0.00 C ATOM 422 CD GLU A 30 -12.362 -1.434 -0.050 1.00 0.00 C ATOM 423 OE1 GLU A 30 -13.371 -1.866 -0.648 1.00 0.00 O ATOM 424 OE2 GLU A 30 -12.108 -1.584 1.165 1.00 0.00 O ATOM 0 HA GLU A 30 -9.178 -0.466 -2.397 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -12.066 -1.300 -2.806 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -10.845 -2.348 -2.112 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -10.397 -0.597 -0.346 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.692 0.374 -1.016 1.00 0.00 H new ATOM 431 N PHE A 31 -8.460 -1.979 -4.185 1.00 0.00 N ATOM 432 CA PHE A 31 -7.940 -2.779 -5.282 1.00 0.00 C ATOM 433 C PHE A 31 -7.648 -4.210 -4.827 1.00 0.00 C ATOM 434 O PHE A 31 -7.962 -4.582 -3.697 1.00 0.00 O ATOM 435 CB PHE A 31 -6.633 -2.123 -5.733 1.00 0.00 C ATOM 436 CG PHE A 31 -6.811 -1.074 -6.833 1.00 0.00 C ATOM 437 CD1 PHE A 31 -6.968 -1.464 -8.126 1.00 0.00 C ATOM 438 CD2 PHE A 31 -6.812 0.249 -6.517 1.00 0.00 C ATOM 439 CE1 PHE A 31 -7.133 -0.491 -9.146 1.00 0.00 C ATOM 440 CE2 PHE A 31 -6.977 1.222 -7.537 1.00 0.00 C ATOM 441 CZ PHE A 31 -7.134 0.832 -8.830 1.00 0.00 C ATOM 0 H PHE A 31 -7.851 -1.928 -3.368 1.00 0.00 H new ATOM 0 HA PHE A 31 -8.672 -2.825 -6.088 1.00 0.00 H new ATOM 0 HB2 PHE A 31 -6.157 -1.654 -4.871 1.00 0.00 H new ATOM 0 HB3 PHE A 31 -5.954 -2.897 -6.090 1.00 0.00 H new ATOM 0 HD1 PHE A 31 -6.967 -2.514 -8.377 1.00 0.00 H new ATOM 0 HD2 PHE A 31 -6.687 0.559 -5.490 1.00 0.00 H new ATOM 0 HE1 PHE A 31 -7.258 -0.801 -10.173 1.00 0.00 H new ATOM 0 HE2 PHE A 31 -6.978 2.272 -7.286 1.00 0.00 H new ATOM 0 HZ PHE A 31 -7.259 1.573 -9.606 1.00 0.00 H new ATOM 451 N LEU A 32 -7.050 -4.973 -5.729 1.00 0.00 N ATOM 452 CA LEU A 32 -6.712 -6.356 -5.435 1.00 0.00 C ATOM 453 C LEU A 32 -5.340 -6.679 -6.030 1.00 0.00 C ATOM 454 O LEU A 32 -5.041 -6.289 -7.158 1.00 0.00 O ATOM 455 CB LEU A 32 -7.825 -7.292 -5.911 1.00 0.00 C ATOM 456 CG LEU A 32 -9.035 -7.422 -4.984 1.00 0.00 C ATOM 457 CD1 LEU A 32 -10.330 -7.551 -5.787 1.00 0.00 C ATOM 458 CD2 LEU A 32 -8.852 -8.581 -4.002 1.00 0.00 C ATOM 0 H LEU A 32 -6.790 -4.660 -6.665 1.00 0.00 H new ATOM 0 HA LEU A 32 -6.637 -6.509 -4.358 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -8.173 -6.945 -6.884 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -7.399 -8.284 -6.061 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.112 -6.509 -4.394 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -11.174 -7.642 -5.104 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -10.461 -6.666 -6.410 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -10.279 -8.437 -6.420 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -9.726 -8.651 -3.355 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -8.735 -9.512 -4.556 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -7.964 -8.406 -3.394 1.00 0.00 H new ATOM 470 N PHE A 33 -4.542 -7.387 -5.244 1.00 0.00 N ATOM 471 CA PHE A 33 -3.209 -7.766 -5.679 1.00 0.00 C ATOM 472 C PHE A 33 -2.816 -9.133 -5.114 1.00 0.00 C ATOM 473 O PHE A 33 -3.397 -9.593 -4.132 1.00 0.00 O ATOM 474 CB PHE A 33 -2.244 -6.708 -5.140 1.00 0.00 C ATOM 475 CG PHE A 33 -2.524 -5.293 -5.650 1.00 0.00 C ATOM 476 CD1 PHE A 33 -2.357 -4.999 -6.967 1.00 0.00 C ATOM 477 CD2 PHE A 33 -2.941 -4.329 -4.785 1.00 0.00 C ATOM 478 CE1 PHE A 33 -2.617 -3.686 -7.440 1.00 0.00 C ATOM 479 CE2 PHE A 33 -3.202 -3.016 -5.258 1.00 0.00 C ATOM 480 CZ PHE A 33 -3.034 -2.722 -6.576 1.00 0.00 C ATOM 0 H PHE A 33 -4.793 -7.708 -4.309 1.00 0.00 H new ATOM 0 HA PHE A 33 -3.177 -7.829 -6.767 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -2.293 -6.707 -4.051 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -1.226 -6.987 -5.413 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -2.026 -5.765 -7.653 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -3.073 -4.563 -3.739 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -2.484 -3.453 -8.486 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -3.534 -2.251 -4.572 1.00 0.00 H new ATOM 0 HZ PHE A 33 -3.232 -1.723 -6.936 1.00 0.00 H new ATOM 490 N SER A 34 -1.832 -9.743 -5.758 1.00 0.00 N ATOM 491 CA SER A 34 -1.355 -11.048 -5.332 1.00 0.00 C ATOM 492 C SER A 34 -0.093 -10.891 -4.482 1.00 0.00 C ATOM 493 O SER A 34 0.552 -9.844 -4.508 1.00 0.00 O ATOM 494 CB SER A 34 -1.076 -11.952 -6.535 1.00 0.00 C ATOM 495 OG SER A 34 0.268 -12.427 -6.545 1.00 0.00 O ATOM 0 H SER A 34 -1.352 -9.358 -6.571 1.00 0.00 H new ATOM 0 HA SER A 34 -2.134 -11.518 -4.732 1.00 0.00 H new ATOM 0 HB2 SER A 34 -1.760 -12.800 -6.518 1.00 0.00 H new ATOM 0 HB3 SER A 34 -1.273 -11.402 -7.455 1.00 0.00 H new ATOM 0 HG SER A 34 0.803 -11.883 -7.160 1.00 0.00 H new ATOM 501 N PRO A 35 0.231 -11.976 -3.728 1.00 0.00 N ATOM 502 CA PRO A 35 1.404 -11.969 -2.871 1.00 0.00 C ATOM 503 C PRO A 35 2.685 -12.116 -3.694 1.00 0.00 C ATOM 504 O PRO A 35 3.786 -11.959 -3.169 1.00 0.00 O ATOM 505 CB PRO A 35 1.188 -13.117 -1.899 1.00 0.00 C ATOM 506 CG PRO A 35 0.135 -14.010 -2.535 1.00 0.00 C ATOM 507 CD PRO A 35 -0.509 -13.233 -3.672 1.00 0.00 C ATOM 0 HA PRO A 35 1.527 -11.028 -2.335 1.00 0.00 H new ATOM 0 HB2 PRO A 35 2.115 -13.665 -1.730 1.00 0.00 H new ATOM 0 HB3 PRO A 35 0.854 -12.749 -0.929 1.00 0.00 H new ATOM 0 HG2 PRO A 35 0.588 -14.928 -2.909 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -0.614 -14.301 -1.799 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -0.437 -13.777 -4.614 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -1.569 -13.061 -3.483 1.00 0.00 H new ATOM 515 N ASN A 36 2.499 -12.415 -4.971 1.00 0.00 N ATOM 516 CA ASN A 36 3.626 -12.585 -5.872 1.00 0.00 C ATOM 517 C ASN A 36 3.871 -11.277 -6.628 1.00 0.00 C ATOM 518 O ASN A 36 4.891 -11.126 -7.299 1.00 0.00 O ATOM 519 CB ASN A 36 3.347 -13.681 -6.903 1.00 0.00 C ATOM 520 CG ASN A 36 3.541 -15.070 -6.292 1.00 0.00 C ATOM 521 OD1 ASN A 36 4.624 -15.632 -6.295 1.00 0.00 O ATOM 522 ND2 ASN A 36 2.434 -15.591 -5.770 1.00 0.00 N ATOM 0 H ASN A 36 1.584 -12.544 -5.403 1.00 0.00 H new ATOM 0 HA ASN A 36 4.495 -12.863 -5.276 1.00 0.00 H new ATOM 0 HB2 ASN A 36 2.328 -13.583 -7.276 1.00 0.00 H new ATOM 0 HB3 ASN A 36 4.013 -13.559 -7.758 1.00 0.00 H new ATOM 0 HD21 ASN A 36 2.459 -16.515 -5.339 1.00 0.00 H new ATOM 0 HD22 ASN A 36 1.560 -15.067 -5.801 1.00 0.00 H new ATOM 529 N ASP A 37 2.919 -10.366 -6.493 1.00 0.00 N ATOM 530 CA ASP A 37 3.019 -9.076 -7.154 1.00 0.00 C ATOM 531 C ASP A 37 3.875 -8.136 -6.303 1.00 0.00 C ATOM 532 O ASP A 37 3.872 -8.228 -5.077 1.00 0.00 O ATOM 533 CB ASP A 37 1.640 -8.436 -7.324 1.00 0.00 C ATOM 534 CG ASP A 37 0.691 -9.181 -8.265 1.00 0.00 C ATOM 535 OD1 ASP A 37 0.792 -10.426 -8.302 1.00 0.00 O ATOM 536 OD2 ASP A 37 -0.112 -8.489 -8.926 1.00 0.00 O ATOM 0 H ASP A 37 2.075 -10.495 -5.936 1.00 0.00 H new ATOM 0 HA ASP A 37 3.467 -9.234 -8.135 1.00 0.00 H new ATOM 0 HB2 ASP A 37 1.169 -8.359 -6.344 1.00 0.00 H new ATOM 0 HB3 ASP A 37 1.771 -7.420 -7.695 1.00 0.00 H new ATOM 541 N SER A 38 4.588 -7.254 -6.988 1.00 0.00 N ATOM 542 CA SER A 38 5.447 -6.298 -6.310 1.00 0.00 C ATOM 543 C SER A 38 4.793 -4.915 -6.310 1.00 0.00 C ATOM 544 O SER A 38 3.704 -4.739 -6.853 1.00 0.00 O ATOM 545 CB SER A 38 6.826 -6.233 -6.969 1.00 0.00 C ATOM 546 OG SER A 38 6.759 -5.724 -8.299 1.00 0.00 O ATOM 0 H SER A 38 4.588 -7.181 -8.005 1.00 0.00 H new ATOM 0 HA SER A 38 5.581 -6.629 -5.280 1.00 0.00 H new ATOM 0 HB2 SER A 38 7.484 -5.601 -6.372 1.00 0.00 H new ATOM 0 HB3 SER A 38 7.268 -7.229 -6.984 1.00 0.00 H new ATOM 0 HG SER A 38 7.660 -5.697 -8.685 1.00 0.00 H new ATOM 552 N ALA A 39 5.487 -3.968 -5.695 1.00 0.00 N ATOM 553 CA ALA A 39 4.987 -2.606 -5.617 1.00 0.00 C ATOM 554 C ALA A 39 4.774 -2.063 -7.031 1.00 0.00 C ATOM 555 O ALA A 39 3.715 -1.517 -7.338 1.00 0.00 O ATOM 556 CB ALA A 39 5.962 -1.750 -4.805 1.00 0.00 C ATOM 0 H ALA A 39 6.391 -4.117 -5.246 1.00 0.00 H new ATOM 0 HA ALA A 39 4.025 -2.580 -5.105 1.00 0.00 H new ATOM 0 HB1 ALA A 39 5.587 -0.728 -4.746 1.00 0.00 H new ATOM 0 HB2 ALA A 39 6.056 -2.160 -3.800 1.00 0.00 H new ATOM 0 HB3 ALA A 39 6.938 -1.751 -5.290 1.00 0.00 H new ATOM 562 N SER A 40 5.797 -2.234 -7.856 1.00 0.00 N ATOM 563 CA SER A 40 5.735 -1.768 -9.231 1.00 0.00 C ATOM 564 C SER A 40 4.397 -2.165 -9.858 1.00 0.00 C ATOM 565 O SER A 40 3.641 -1.307 -10.312 1.00 0.00 O ATOM 566 CB SER A 40 6.895 -2.330 -10.056 1.00 0.00 C ATOM 567 OG SER A 40 7.228 -1.484 -11.153 1.00 0.00 O ATOM 0 H SER A 40 6.673 -2.689 -7.599 1.00 0.00 H new ATOM 0 HA SER A 40 5.820 -0.681 -9.228 1.00 0.00 H new ATOM 0 HB2 SER A 40 7.768 -2.454 -9.416 1.00 0.00 H new ATOM 0 HB3 SER A 40 6.629 -3.319 -10.429 1.00 0.00 H new ATOM 0 HG SER A 40 7.974 -1.876 -11.654 1.00 0.00 H new ATOM 573 N ASP A 41 4.145 -3.466 -9.864 1.00 0.00 N ATOM 574 CA ASP A 41 2.912 -3.987 -10.428 1.00 0.00 C ATOM 575 C ASP A 41 1.727 -3.196 -9.869 1.00 0.00 C ATOM 576 O ASP A 41 0.863 -2.750 -10.623 1.00 0.00 O ATOM 577 CB ASP A 41 2.715 -5.458 -10.058 1.00 0.00 C ATOM 578 CG ASP A 41 3.707 -6.426 -10.705 1.00 0.00 C ATOM 579 OD1 ASP A 41 4.101 -6.148 -11.858 1.00 0.00 O ATOM 580 OD2 ASP A 41 4.049 -7.423 -10.033 1.00 0.00 O ATOM 0 H ASP A 41 4.774 -4.175 -9.487 1.00 0.00 H new ATOM 0 HA ASP A 41 2.971 -3.893 -11.512 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.787 -5.557 -8.975 1.00 0.00 H new ATOM 0 HB3 ASP A 41 1.705 -5.755 -10.339 1.00 0.00 H new ATOM 585 N ILE A 42 1.724 -3.047 -8.553 1.00 0.00 N ATOM 586 CA ILE A 42 0.659 -2.318 -7.885 1.00 0.00 C ATOM 587 C ILE A 42 0.607 -0.889 -8.428 1.00 0.00 C ATOM 588 O ILE A 42 -0.317 -0.532 -9.157 1.00 0.00 O ATOM 589 CB ILE A 42 0.830 -2.393 -6.366 1.00 0.00 C ATOM 590 CG1 ILE A 42 0.752 -3.841 -5.876 1.00 0.00 C ATOM 591 CG2 ILE A 42 -0.183 -1.493 -5.656 1.00 0.00 C ATOM 592 CD1 ILE A 42 1.115 -3.938 -4.393 1.00 0.00 C ATOM 0 H ILE A 42 2.442 -3.419 -7.931 1.00 0.00 H new ATOM 0 HA ILE A 42 -0.307 -2.775 -8.097 1.00 0.00 H new ATOM 0 HB ILE A 42 1.823 -2.021 -6.115 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -0.255 -4.228 -6.034 1.00 0.00 H new ATOM 0 HG13 ILE A 42 1.429 -4.464 -6.461 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -0.040 -1.565 -4.578 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -0.038 -0.460 -5.974 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -1.194 -1.812 -5.910 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.052 -4.977 -4.070 1.00 0.00 H new ATOM 0 HD12 ILE A 42 2.131 -3.572 -4.242 1.00 0.00 H new ATOM 0 HD13 ILE A 42 0.421 -3.334 -3.808 1.00 0.00 H new ATOM 604 N ALA A 43 1.610 -0.110 -8.051 1.00 0.00 N ATOM 605 CA ALA A 43 1.690 1.273 -8.491 1.00 0.00 C ATOM 606 C ALA A 43 1.262 1.362 -9.958 1.00 0.00 C ATOM 607 O ALA A 43 0.324 2.084 -10.292 1.00 0.00 O ATOM 608 CB ALA A 43 3.108 1.800 -8.264 1.00 0.00 C ATOM 0 H ALA A 43 2.374 -0.410 -7.446 1.00 0.00 H new ATOM 0 HA ALA A 43 1.013 1.900 -7.911 1.00 0.00 H new ATOM 0 HB1 ALA A 43 3.168 2.837 -8.594 1.00 0.00 H new ATOM 0 HB2 ALA A 43 3.352 1.742 -7.203 1.00 0.00 H new ATOM 0 HB3 ALA A 43 3.816 1.197 -8.833 1.00 0.00 H new ATOM 614 N LYS A 44 1.972 0.618 -10.794 1.00 0.00 N ATOM 615 CA LYS A 44 1.678 0.604 -12.217 1.00 0.00 C ATOM 616 C LYS A 44 0.193 0.299 -12.423 1.00 0.00 C ATOM 617 O LYS A 44 -0.533 1.099 -13.013 1.00 0.00 O ATOM 618 CB LYS A 44 2.611 -0.363 -12.947 1.00 0.00 C ATOM 619 CG LYS A 44 2.556 -0.141 -14.460 1.00 0.00 C ATOM 620 CD LYS A 44 3.958 -0.181 -15.072 1.00 0.00 C ATOM 621 CE LYS A 44 3.895 -0.502 -16.566 1.00 0.00 C ATOM 622 NZ LYS A 44 4.695 0.474 -17.340 1.00 0.00 N ATOM 0 H LYS A 44 2.750 0.021 -10.513 1.00 0.00 H new ATOM 0 HA LYS A 44 1.867 1.584 -12.655 1.00 0.00 H new ATOM 0 HB2 LYS A 44 3.633 -0.226 -12.593 1.00 0.00 H new ATOM 0 HB3 LYS A 44 2.329 -1.390 -12.716 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.932 -0.907 -14.921 1.00 0.00 H new ATOM 0 HG3 LYS A 44 2.090 0.821 -14.673 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.451 0.780 -14.923 1.00 0.00 H new ATOM 0 HD3 LYS A 44 4.561 -0.931 -14.560 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.269 -1.510 -16.743 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.859 -0.482 -16.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.641 0.242 -18.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 4.320 1.431 -17.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 5.686 0.435 -17.028 1.00 0.00 H new ATOM 636 N HIS A 45 -0.216 -0.859 -11.926 1.00 0.00 N ATOM 637 CA HIS A 45 -1.601 -1.279 -12.049 1.00 0.00 C ATOM 638 C HIS A 45 -2.524 -0.091 -11.772 1.00 0.00 C ATOM 639 O HIS A 45 -3.208 0.391 -12.674 1.00 0.00 O ATOM 640 CB HIS A 45 -1.888 -2.477 -11.141 1.00 0.00 C ATOM 641 CG HIS A 45 -3.291 -3.021 -11.267 1.00 0.00 C ATOM 642 ND1 HIS A 45 -3.579 -4.211 -11.913 1.00 0.00 N ATOM 643 CD2 HIS A 45 -4.482 -2.527 -10.822 1.00 0.00 C ATOM 644 CE1 HIS A 45 -4.887 -4.413 -11.855 1.00 0.00 C ATOM 645 NE2 HIS A 45 -5.445 -3.368 -11.179 1.00 0.00 N ATOM 0 H HIS A 45 0.388 -1.520 -11.437 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.794 -1.615 -13.068 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.179 -3.272 -11.371 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -1.714 -2.185 -10.105 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -4.618 -1.607 -10.272 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -5.418 -5.257 -12.270 1.00 0.00 H new ATOM 0 HE2 HIS A 45 -6.439 -3.252 -10.980 1.00 0.00 H new ATOM 997 N LEU A 67 5.165 3.518 -3.356 1.00 0.00 N ATOM 998 CA LEU A 67 3.951 3.225 -2.614 1.00 0.00 C ATOM 999 C LEU A 67 4.198 3.471 -1.124 1.00 0.00 C ATOM 1000 O LEU A 67 5.178 2.981 -0.564 1.00 0.00 O ATOM 1001 CB LEU A 67 3.457 1.811 -2.930 1.00 0.00 C ATOM 1002 CG LEU A 67 3.182 0.912 -1.724 1.00 0.00 C ATOM 1003 CD1 LEU A 67 1.908 1.345 -0.996 1.00 0.00 C ATOM 1004 CD2 LEU A 67 3.132 -0.560 -2.138 1.00 0.00 C ATOM 0 HA LEU A 67 3.147 3.894 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 67 2.541 1.890 -3.516 1.00 0.00 H new ATOM 0 HB3 LEU A 67 4.198 1.321 -3.562 1.00 0.00 H new ATOM 0 HG LEU A 67 4.008 1.022 -1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 67 1.736 0.689 -0.143 1.00 0.00 H new ATOM 0 HD12 LEU A 67 2.019 2.372 -0.648 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.060 1.283 -1.678 1.00 0.00 H new ATOM 0 HD21 LEU A 67 2.935 -1.178 -1.262 1.00 0.00 H new ATOM 0 HD22 LEU A 67 2.338 -0.705 -2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 67 4.087 -0.847 -2.577 1.00 0.00 H new ATOM 1016 N ILE A 68 3.292 4.229 -0.524 1.00 0.00 N ATOM 1017 CA ILE A 68 3.400 4.546 0.890 1.00 0.00 C ATOM 1018 C ILE A 68 2.489 3.611 1.688 1.00 0.00 C ATOM 1019 O ILE A 68 1.341 3.383 1.309 1.00 0.00 O ATOM 1020 CB ILE A 68 3.118 6.031 1.129 1.00 0.00 C ATOM 1021 CG1 ILE A 68 4.315 6.890 0.716 1.00 0.00 C ATOM 1022 CG2 ILE A 68 2.704 6.284 2.580 1.00 0.00 C ATOM 1023 CD1 ILE A 68 3.877 8.317 0.383 1.00 0.00 C ATOM 0 H ILE A 68 2.480 4.633 -0.991 1.00 0.00 H new ATOM 0 HA ILE A 68 4.418 4.378 1.242 1.00 0.00 H new ATOM 0 HB ILE A 68 2.278 6.325 0.499 1.00 0.00 H new ATOM 0 HG12 ILE A 68 5.048 6.910 1.522 1.00 0.00 H new ATOM 0 HG13 ILE A 68 4.805 6.445 -0.150 1.00 0.00 H new ATOM 0 HG21 ILE A 68 2.510 7.347 2.723 1.00 0.00 H new ATOM 0 HG22 ILE A 68 1.801 5.716 2.805 1.00 0.00 H new ATOM 0 HG23 ILE A 68 3.506 5.969 3.247 1.00 0.00 H new ATOM 0 HD11 ILE A 68 4.747 8.906 0.093 1.00 0.00 H new ATOM 0 HD12 ILE A 68 3.162 8.296 -0.440 1.00 0.00 H new ATOM 0 HD13 ILE A 68 3.409 8.768 1.258 1.00 0.00 H new ATOM 1035 N TYR A 69 3.035 3.095 2.780 1.00 0.00 N ATOM 1036 CA TYR A 69 2.286 2.190 3.635 1.00 0.00 C ATOM 1037 C TYR A 69 2.491 2.536 5.111 1.00 0.00 C ATOM 1038 O TYR A 69 3.612 2.488 5.614 1.00 0.00 O ATOM 1039 CB TYR A 69 2.851 0.793 3.367 1.00 0.00 C ATOM 1040 CG TYR A 69 2.231 -0.305 4.234 1.00 0.00 C ATOM 1041 CD1 TYR A 69 0.962 -0.140 4.753 1.00 0.00 C ATOM 1042 CD2 TYR A 69 2.939 -1.460 4.495 1.00 0.00 C ATOM 1043 CE1 TYR A 69 0.379 -1.174 5.568 1.00 0.00 C ATOM 1044 CE2 TYR A 69 2.355 -2.493 5.311 1.00 0.00 C ATOM 1045 CZ TYR A 69 1.104 -2.300 5.807 1.00 0.00 C ATOM 1046 OH TYR A 69 0.553 -3.276 6.577 1.00 0.00 O ATOM 0 H TYR A 69 3.987 3.287 3.092 1.00 0.00 H new ATOM 0 HA TYR A 69 1.219 2.257 3.424 1.00 0.00 H new ATOM 0 HB2 TYR A 69 2.695 0.544 2.317 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.928 0.809 3.534 1.00 0.00 H new ATOM 0 HD1 TYR A 69 0.407 0.764 4.548 1.00 0.00 H new ATOM 0 HD2 TYR A 69 3.931 -1.589 4.088 1.00 0.00 H new ATOM 0 HE1 TYR A 69 -0.612 -1.058 5.981 1.00 0.00 H new ATOM 0 HE2 TYR A 69 2.899 -3.401 5.524 1.00 0.00 H new ATOM 0 HH TYR A 69 -0.421 -3.265 6.472 1.00 0.00 H new ATOM 1056 N GLN A 70 1.389 2.875 5.764 1.00 0.00 N ATOM 1057 CA GLN A 70 1.433 3.229 7.173 1.00 0.00 C ATOM 1058 C GLN A 70 2.185 4.547 7.366 1.00 0.00 C ATOM 1059 O GLN A 70 2.465 4.947 8.495 1.00 0.00 O ATOM 1060 CB GLN A 70 2.069 2.109 8.000 1.00 0.00 C ATOM 1061 CG GLN A 70 0.997 1.206 8.614 1.00 0.00 C ATOM 1062 CD GLN A 70 1.253 0.991 10.108 1.00 0.00 C ATOM 1063 OE1 GLN A 70 2.093 1.631 10.718 1.00 0.00 O ATOM 1064 NE2 GLN A 70 0.482 0.058 10.660 1.00 0.00 N ATOM 0 H GLN A 70 0.460 2.912 5.344 1.00 0.00 H new ATOM 0 HA GLN A 70 0.410 3.362 7.526 1.00 0.00 H new ATOM 0 HB2 GLN A 70 2.731 1.516 7.369 1.00 0.00 H new ATOM 0 HB3 GLN A 70 2.684 2.540 8.791 1.00 0.00 H new ATOM 0 HG2 GLN A 70 0.013 1.653 8.470 1.00 0.00 H new ATOM 0 HG3 GLN A 70 0.988 0.245 8.101 1.00 0.00 H new ATOM 0 HE21 GLN A 70 -0.202 -0.441 10.091 1.00 0.00 H new ATOM 0 HE22 GLN A 70 0.575 -0.159 11.652 1.00 0.00 H new ATOM 1073 N GLY A 71 2.491 5.187 6.247 1.00 0.00 N ATOM 1074 CA GLY A 71 3.205 6.452 6.279 1.00 0.00 C ATOM 1075 C GLY A 71 4.547 6.342 5.552 1.00 0.00 C ATOM 1076 O GLY A 71 4.938 7.253 4.823 1.00 0.00 O ATOM 0 H GLY A 71 2.257 4.853 5.312 1.00 0.00 H new ATOM 0 HA2 GLY A 71 2.598 7.228 5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 71 3.371 6.754 7.313 1.00 0.00 H new ATOM 1080 N ARG A 72 5.215 5.221 5.777 1.00 0.00 N ATOM 1081 CA ARG A 72 6.505 4.980 5.153 1.00 0.00 C ATOM 1082 C ARG A 72 6.318 4.535 3.701 1.00 0.00 C ATOM 1083 O ARG A 72 5.190 4.360 3.242 1.00 0.00 O ATOM 1084 CB ARG A 72 7.292 3.909 5.910 1.00 0.00 C ATOM 1085 CG ARG A 72 6.831 2.506 5.513 1.00 0.00 C ATOM 1086 CD ARG A 72 7.061 1.510 6.651 1.00 0.00 C ATOM 1087 NE ARG A 72 7.621 0.249 6.114 1.00 0.00 N ATOM 1088 CZ ARG A 72 7.891 -0.831 6.861 1.00 0.00 C ATOM 1089 NH1 ARG A 72 7.653 -0.810 8.179 1.00 0.00 N ATOM 1090 NH2 ARG A 72 8.397 -1.931 6.288 1.00 0.00 N ATOM 0 H ARG A 72 4.887 4.469 6.383 1.00 0.00 H new ATOM 0 HA ARG A 72 7.066 5.914 5.181 1.00 0.00 H new ATOM 0 HB2 ARG A 72 8.356 4.019 5.701 1.00 0.00 H new ATOM 0 HB3 ARG A 72 7.162 4.048 6.983 1.00 0.00 H new ATOM 0 HG2 ARG A 72 5.773 2.527 5.252 1.00 0.00 H new ATOM 0 HG3 ARG A 72 7.372 2.180 4.625 1.00 0.00 H new ATOM 0 HD2 ARG A 72 7.743 1.937 7.386 1.00 0.00 H new ATOM 0 HD3 ARG A 72 6.121 1.310 7.166 1.00 0.00 H new ATOM 0 HE ARG A 72 7.813 0.199 5.114 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.266 0.028 8.614 1.00 0.00 H new ATOM 0 HH12 ARG A 72 7.858 -1.632 8.747 1.00 0.00 H new ATOM 0 HH21 ARG A 72 8.577 -1.946 5.284 1.00 0.00 H new ATOM 0 HH22 ARG A 72 8.603 -2.753 6.856 1.00 0.00 H new ATOM 1104 N PHE A 73 7.440 4.364 3.018 1.00 0.00 N ATOM 1105 CA PHE A 73 7.414 3.942 1.628 1.00 0.00 C ATOM 1106 C PHE A 73 7.959 2.521 1.476 1.00 0.00 C ATOM 1107 O PHE A 73 8.913 2.142 2.154 1.00 0.00 O ATOM 1108 CB PHE A 73 8.313 4.906 0.851 1.00 0.00 C ATOM 1109 CG PHE A 73 7.832 6.359 0.872 1.00 0.00 C ATOM 1110 CD1 PHE A 73 7.906 7.083 2.020 1.00 0.00 C ATOM 1111 CD2 PHE A 73 7.331 6.925 -0.259 1.00 0.00 C ATOM 1112 CE1 PHE A 73 7.460 8.431 2.039 1.00 0.00 C ATOM 1113 CE2 PHE A 73 6.885 8.273 -0.240 1.00 0.00 C ATOM 1114 CZ PHE A 73 6.959 8.997 0.909 1.00 0.00 C ATOM 0 H PHE A 73 8.374 4.510 3.402 1.00 0.00 H new ATOM 0 HA PHE A 73 6.390 3.951 1.256 1.00 0.00 H new ATOM 0 HB2 PHE A 73 9.320 4.861 1.265 1.00 0.00 H new ATOM 0 HB3 PHE A 73 8.379 4.571 -0.184 1.00 0.00 H new ATOM 0 HD1 PHE A 73 8.304 6.633 2.918 1.00 0.00 H new ATOM 0 HD2 PHE A 73 7.272 6.349 -1.171 1.00 0.00 H new ATOM 0 HE1 PHE A 73 7.519 9.007 2.951 1.00 0.00 H new ATOM 0 HE2 PHE A 73 6.487 8.723 -1.138 1.00 0.00 H new ATOM 0 HZ PHE A 73 6.620 10.022 0.924 1.00 0.00 H new ATOM 1124 N LEU A 74 7.330 1.773 0.581 1.00 0.00 N ATOM 1125 CA LEU A 74 7.740 0.401 0.332 1.00 0.00 C ATOM 1126 C LEU A 74 8.668 0.364 -0.884 1.00 0.00 C ATOM 1127 O LEU A 74 8.583 1.223 -1.761 1.00 0.00 O ATOM 1128 CB LEU A 74 6.517 -0.508 0.199 1.00 0.00 C ATOM 1129 CG LEU A 74 5.646 -0.647 1.450 1.00 0.00 C ATOM 1130 CD1 LEU A 74 4.414 -1.508 1.167 1.00 0.00 C ATOM 1131 CD2 LEU A 74 6.461 -1.184 2.628 1.00 0.00 C ATOM 0 H LEU A 74 6.540 2.091 0.020 1.00 0.00 H new ATOM 0 HA LEU A 74 8.306 0.013 1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 74 5.895 -0.131 -0.613 1.00 0.00 H new ATOM 0 HB3 LEU A 74 6.857 -1.501 -0.095 1.00 0.00 H new ATOM 0 HG LEU A 74 5.289 0.344 1.730 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.812 -1.591 2.072 1.00 0.00 H new ATOM 0 HD12 LEU A 74 3.821 -1.046 0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 74 4.730 -2.502 0.849 1.00 0.00 H new ATOM 0 HD21 LEU A 74 5.819 -1.273 3.504 1.00 0.00 H new ATOM 0 HD22 LEU A 74 6.866 -2.163 2.374 1.00 0.00 H new ATOM 0 HD23 LEU A 74 7.280 -0.498 2.847 1.00 0.00 H new ATOM 1143 N HIS A 75 9.532 -0.640 -0.899 1.00 0.00 N ATOM 1144 CA HIS A 75 10.475 -0.800 -1.993 1.00 0.00 C ATOM 1145 C HIS A 75 9.732 -1.263 -3.247 1.00 0.00 C ATOM 1146 O HIS A 75 8.614 -1.769 -3.159 1.00 0.00 O ATOM 1147 CB HIS A 75 11.613 -1.742 -1.595 1.00 0.00 C ATOM 1148 CG HIS A 75 12.985 -1.249 -1.990 1.00 0.00 C ATOM 1149 ND1 HIS A 75 13.617 -1.645 -3.155 1.00 0.00 N ATOM 1150 CD2 HIS A 75 13.837 -0.389 -1.362 1.00 0.00 C ATOM 1151 CE1 HIS A 75 14.797 -1.045 -3.216 1.00 0.00 C ATOM 1152 NE2 HIS A 75 14.931 -0.267 -2.104 1.00 0.00 N ATOM 0 H HIS A 75 9.599 -1.351 -0.171 1.00 0.00 H new ATOM 0 HA HIS A 75 10.939 0.159 -2.222 1.00 0.00 H new ATOM 0 HB2 HIS A 75 11.588 -1.889 -0.515 1.00 0.00 H new ATOM 0 HB3 HIS A 75 11.442 -2.716 -2.054 1.00 0.00 H new ATOM 0 HD2 HIS A 75 13.653 0.108 -0.421 1.00 0.00 H new ATOM 0 HE1 HIS A 75 15.524 -1.153 -4.007 1.00 0.00 H new ATOM 0 HE2 HIS A 75 15.739 0.313 -1.879 1.00 0.00 H new ATOM 1160 N GLY A 76 10.383 -1.074 -4.385 1.00 0.00 N ATOM 1161 CA GLY A 76 9.798 -1.466 -5.656 1.00 0.00 C ATOM 1162 C GLY A 76 9.910 -2.977 -5.868 1.00 0.00 C ATOM 1163 O GLY A 76 9.131 -3.562 -6.619 1.00 0.00 O ATOM 0 H GLY A 76 11.310 -0.654 -4.454 1.00 0.00 H new ATOM 0 HA2 GLY A 76 8.750 -1.168 -5.686 1.00 0.00 H new ATOM 0 HA3 GLY A 76 10.301 -0.943 -6.469 1.00 0.00 H new ATOM 1167 N ASN A 77 10.886 -3.566 -5.194 1.00 0.00 N ATOM 1168 CA ASN A 77 11.111 -4.998 -5.299 1.00 0.00 C ATOM 1169 C ASN A 77 10.204 -5.726 -4.305 1.00 0.00 C ATOM 1170 O ASN A 77 9.847 -6.884 -4.518 1.00 0.00 O ATOM 1171 CB ASN A 77 12.561 -5.354 -4.965 1.00 0.00 C ATOM 1172 CG ASN A 77 13.203 -6.156 -6.098 1.00 0.00 C ATOM 1173 OD1 ASN A 77 12.628 -7.087 -6.639 1.00 0.00 O ATOM 1174 ND2 ASN A 77 14.425 -5.746 -6.427 1.00 0.00 N ATOM 0 H ASN A 77 11.531 -3.078 -4.573 1.00 0.00 H new ATOM 0 HA ASN A 77 10.893 -5.300 -6.324 1.00 0.00 H new ATOM 0 HB2 ASN A 77 13.132 -4.442 -4.791 1.00 0.00 H new ATOM 0 HB3 ASN A 77 12.594 -5.932 -4.041 1.00 0.00 H new ATOM 0 HD21 ASN A 77 14.938 -6.218 -7.172 1.00 0.00 H new ATOM 0 HD22 ASN A 77 14.849 -4.960 -5.934 1.00 0.00 H new ATOM 1181 N VAL A 78 9.857 -5.018 -3.240 1.00 0.00 N ATOM 1182 CA VAL A 78 8.999 -5.583 -2.213 1.00 0.00 C ATOM 1183 C VAL A 78 7.798 -6.261 -2.874 1.00 0.00 C ATOM 1184 O VAL A 78 7.343 -5.832 -3.933 1.00 0.00 O ATOM 1185 CB VAL A 78 8.597 -4.498 -1.212 1.00 0.00 C ATOM 1186 CG1 VAL A 78 7.332 -4.897 -0.450 1.00 0.00 C ATOM 1187 CG2 VAL A 78 9.744 -4.189 -0.248 1.00 0.00 C ATOM 0 H VAL A 78 10.155 -4.058 -3.066 1.00 0.00 H new ATOM 0 HA VAL A 78 9.533 -6.347 -1.647 1.00 0.00 H new ATOM 0 HB VAL A 78 8.377 -3.589 -1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 78 7.068 -4.109 0.255 1.00 0.00 H new ATOM 0 HG12 VAL A 78 6.513 -5.043 -1.155 1.00 0.00 H new ATOM 0 HG13 VAL A 78 7.512 -5.824 0.094 1.00 0.00 H new ATOM 0 HG21 VAL A 78 9.432 -3.415 0.453 1.00 0.00 H new ATOM 0 HG22 VAL A 78 10.009 -5.091 0.303 1.00 0.00 H new ATOM 0 HG23 VAL A 78 10.609 -3.841 -0.812 1.00 0.00 H new ATOM 1197 N THR A 79 7.317 -7.310 -2.222 1.00 0.00 N ATOM 1198 CA THR A 79 6.177 -8.051 -2.733 1.00 0.00 C ATOM 1199 C THR A 79 5.232 -8.430 -1.592 1.00 0.00 C ATOM 1200 O THR A 79 5.675 -8.882 -0.537 1.00 0.00 O ATOM 1201 CB THR A 79 6.708 -9.259 -3.508 1.00 0.00 C ATOM 1202 OG1 THR A 79 7.810 -9.715 -2.727 1.00 0.00 O ATOM 1203 CG2 THR A 79 7.337 -8.866 -4.846 1.00 0.00 C ATOM 0 H THR A 79 7.697 -7.664 -1.344 1.00 0.00 H new ATOM 0 HA THR A 79 5.584 -7.443 -3.416 1.00 0.00 H new ATOM 0 HB THR A 79 5.895 -9.964 -3.682 1.00 0.00 H new ATOM 0 HG1 THR A 79 8.213 -10.498 -3.156 1.00 0.00 H new ATOM 0 HG21 THR A 79 7.697 -9.760 -5.355 1.00 0.00 H new ATOM 0 HG22 THR A 79 6.591 -8.371 -5.467 1.00 0.00 H new ATOM 0 HG23 THR A 79 8.171 -8.187 -4.670 1.00 0.00 H new ATOM 1211 N LEU A 80 3.946 -8.232 -1.841 1.00 0.00 N ATOM 1212 CA LEU A 80 2.934 -8.546 -0.847 1.00 0.00 C ATOM 1213 C LEU A 80 3.304 -9.854 -0.144 1.00 0.00 C ATOM 1214 O LEU A 80 3.106 -9.992 1.062 1.00 0.00 O ATOM 1215 CB LEU A 80 1.543 -8.564 -1.485 1.00 0.00 C ATOM 1216 CG LEU A 80 0.907 -7.197 -1.746 1.00 0.00 C ATOM 1217 CD1 LEU A 80 -0.374 -7.337 -2.571 1.00 0.00 C ATOM 1218 CD2 LEU A 80 0.666 -6.446 -0.436 1.00 0.00 C ATOM 0 H LEU A 80 3.582 -7.858 -2.717 1.00 0.00 H new ATOM 0 HA LEU A 80 2.899 -7.771 -0.082 1.00 0.00 H new ATOM 0 HB2 LEU A 80 1.606 -9.100 -2.432 1.00 0.00 H new ATOM 0 HB3 LEU A 80 0.876 -9.136 -0.839 1.00 0.00 H new ATOM 0 HG LEU A 80 1.605 -6.602 -2.334 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -0.806 -6.351 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -0.141 -7.802 -3.529 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -1.089 -7.957 -2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 80 0.213 -5.478 -0.650 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -0.003 -7.027 0.199 1.00 0.00 H new ATOM 0 HD23 LEU A 80 1.616 -6.297 0.078 1.00 0.00 H new ATOM 1230 N GLY A 81 3.836 -10.780 -0.928 1.00 0.00 N ATOM 1231 CA GLY A 81 4.237 -12.071 -0.396 1.00 0.00 C ATOM 1232 C GLY A 81 5.247 -11.906 0.741 1.00 0.00 C ATOM 1233 O GLY A 81 5.081 -12.485 1.813 1.00 0.00 O ATOM 0 H GLY A 81 3.999 -10.662 -1.928 1.00 0.00 H new ATOM 0 HA2 GLY A 81 3.360 -12.607 -0.033 1.00 0.00 H new ATOM 0 HA3 GLY A 81 4.674 -12.676 -1.191 1.00 0.00 H new ATOM 1237 N ALA A 82 6.273 -11.113 0.467 1.00 0.00 N ATOM 1238 CA ALA A 82 7.311 -10.865 1.454 1.00 0.00 C ATOM 1239 C ALA A 82 6.711 -10.103 2.637 1.00 0.00 C ATOM 1240 O ALA A 82 7.190 -10.222 3.764 1.00 0.00 O ATOM 1241 CB ALA A 82 8.468 -10.108 0.799 1.00 0.00 C ATOM 0 H ALA A 82 6.408 -10.634 -0.424 1.00 0.00 H new ATOM 0 HA ALA A 82 7.711 -11.805 1.835 1.00 0.00 H new ATOM 0 HB1 ALA A 82 9.246 -9.922 1.539 1.00 0.00 H new ATOM 0 HB2 ALA A 82 8.878 -10.704 -0.016 1.00 0.00 H new ATOM 0 HB3 ALA A 82 8.105 -9.158 0.407 1.00 0.00 H new ATOM 1247 N LEU A 83 5.672 -9.336 2.341 1.00 0.00 N ATOM 1248 CA LEU A 83 5.002 -8.554 3.366 1.00 0.00 C ATOM 1249 C LEU A 83 4.092 -9.470 4.187 1.00 0.00 C ATOM 1250 O LEU A 83 3.434 -9.020 5.123 1.00 0.00 O ATOM 1251 CB LEU A 83 4.273 -7.363 2.741 1.00 0.00 C ATOM 1252 CG LEU A 83 5.148 -6.366 1.978 1.00 0.00 C ATOM 1253 CD1 LEU A 83 4.301 -5.250 1.366 1.00 0.00 C ATOM 1254 CD2 LEU A 83 6.261 -5.817 2.873 1.00 0.00 C ATOM 0 H LEU A 83 5.278 -9.239 1.405 1.00 0.00 H new ATOM 0 HA LEU A 83 5.730 -8.126 4.055 1.00 0.00 H new ATOM 0 HB2 LEU A 83 3.513 -7.745 2.059 1.00 0.00 H new ATOM 0 HB3 LEU A 83 3.751 -6.826 3.533 1.00 0.00 H new ATOM 0 HG LEU A 83 5.629 -6.893 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 83 4.947 -4.555 0.830 1.00 0.00 H new ATOM 0 HD12 LEU A 83 3.577 -5.680 0.674 1.00 0.00 H new ATOM 0 HD13 LEU A 83 3.774 -4.718 2.158 1.00 0.00 H new ATOM 0 HD21 LEU A 83 6.868 -5.111 2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 83 5.821 -5.310 3.732 1.00 0.00 H new ATOM 0 HD23 LEU A 83 6.888 -6.639 3.219 1.00 0.00 H new ATOM 1266 N LYS A 84 4.084 -10.739 3.805 1.00 0.00 N ATOM 1267 CA LYS A 84 3.266 -11.723 4.494 1.00 0.00 C ATOM 1268 C LYS A 84 1.994 -11.048 5.013 1.00 0.00 C ATOM 1269 O LYS A 84 1.617 -11.232 6.169 1.00 0.00 O ATOM 1270 CB LYS A 84 4.077 -12.426 5.583 1.00 0.00 C ATOM 1271 CG LYS A 84 4.787 -11.411 6.481 1.00 0.00 C ATOM 1272 CD LYS A 84 3.822 -10.819 7.510 1.00 0.00 C ATOM 1273 CE LYS A 84 4.581 -10.257 8.713 1.00 0.00 C ATOM 1274 NZ LYS A 84 3.637 -9.872 9.787 1.00 0.00 N ATOM 0 H LYS A 84 4.631 -11.108 3.027 1.00 0.00 H new ATOM 0 HA LYS A 84 2.953 -12.508 3.806 1.00 0.00 H new ATOM 0 HB2 LYS A 84 3.418 -13.051 6.185 1.00 0.00 H new ATOM 0 HB3 LYS A 84 4.812 -13.087 5.124 1.00 0.00 H new ATOM 0 HG2 LYS A 84 5.619 -11.893 6.993 1.00 0.00 H new ATOM 0 HG3 LYS A 84 5.208 -10.612 5.871 1.00 0.00 H new ATOM 0 HD2 LYS A 84 3.231 -10.029 7.047 1.00 0.00 H new ATOM 0 HD3 LYS A 84 3.123 -11.587 7.843 1.00 0.00 H new ATOM 0 HE2 LYS A 84 5.283 -11.002 9.088 1.00 0.00 H new ATOM 0 HE3 LYS A 84 5.168 -9.390 8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 84 4.168 -9.492 10.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 84 2.983 -9.146 9.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 84 3.096 -10.707 10.089 1.00 0.00 H new ATOM 1288 N LEU A 85 1.368 -10.281 4.132 1.00 0.00 N ATOM 1289 CA LEU A 85 0.147 -9.578 4.487 1.00 0.00 C ATOM 1290 C LEU A 85 -1.005 -10.581 4.578 1.00 0.00 C ATOM 1291 O LEU A 85 -0.996 -11.606 3.899 1.00 0.00 O ATOM 1292 CB LEU A 85 -0.113 -8.429 3.510 1.00 0.00 C ATOM 1293 CG LEU A 85 -0.107 -7.023 4.112 1.00 0.00 C ATOM 1294 CD1 LEU A 85 0.993 -6.883 5.166 1.00 0.00 C ATOM 1295 CD2 LEU A 85 0.009 -5.959 3.019 1.00 0.00 C ATOM 0 H LEU A 85 1.683 -10.131 3.174 1.00 0.00 H new ATOM 0 HA LEU A 85 0.245 -9.115 5.469 1.00 0.00 H new ATOM 0 HB2 LEU A 85 0.641 -8.469 2.724 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -1.079 -8.595 3.034 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.060 -6.864 4.617 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.976 -5.874 5.578 1.00 0.00 H new ATOM 0 HD12 LEU A 85 0.825 -7.605 5.965 1.00 0.00 H new ATOM 0 HD13 LEU A 85 1.963 -7.070 4.706 1.00 0.00 H new ATOM 0 HD21 LEU A 85 0.011 -4.969 3.474 1.00 0.00 H new ATOM 0 HD22 LEU A 85 0.936 -6.106 2.465 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -0.838 -6.043 2.338 1.00 0.00 H new ATOM 1307 N PRO A 86 -1.996 -10.240 5.446 1.00 0.00 N ATOM 1308 CA PRO A 86 -3.153 -11.099 5.635 1.00 0.00 C ATOM 1309 C PRO A 86 -4.111 -10.997 4.446 1.00 0.00 C ATOM 1310 O PRO A 86 -4.360 -9.905 3.937 1.00 0.00 O ATOM 1311 CB PRO A 86 -3.776 -10.637 6.942 1.00 0.00 C ATOM 1312 CG PRO A 86 -3.223 -9.245 7.198 1.00 0.00 C ATOM 1313 CD PRO A 86 -2.041 -9.034 6.267 1.00 0.00 C ATOM 0 HA PRO A 86 -2.890 -12.155 5.687 1.00 0.00 H new ATOM 0 HB2 PRO A 86 -4.864 -10.618 6.871 1.00 0.00 H new ATOM 0 HB3 PRO A 86 -3.521 -11.314 7.757 1.00 0.00 H new ATOM 0 HG2 PRO A 86 -3.989 -8.491 7.019 1.00 0.00 H new ATOM 0 HG3 PRO A 86 -2.913 -9.143 8.238 1.00 0.00 H new ATOM 0 HD2 PRO A 86 -2.174 -8.142 5.654 1.00 0.00 H new ATOM 0 HD3 PRO A 86 -1.115 -8.901 6.826 1.00 0.00 H new ATOM 1321 N PHE A 87 -4.623 -12.149 4.039 1.00 0.00 N ATOM 1322 CA PHE A 87 -5.548 -12.203 2.920 1.00 0.00 C ATOM 1323 C PHE A 87 -6.962 -11.815 3.358 1.00 0.00 C ATOM 1324 O PHE A 87 -7.234 -11.692 4.551 1.00 0.00 O ATOM 1325 CB PHE A 87 -5.561 -13.649 2.419 1.00 0.00 C ATOM 1326 CG PHE A 87 -4.219 -14.127 1.862 1.00 0.00 C ATOM 1327 CD1 PHE A 87 -3.415 -13.261 1.188 1.00 0.00 C ATOM 1328 CD2 PHE A 87 -3.828 -15.417 2.041 1.00 0.00 C ATOM 1329 CE1 PHE A 87 -2.169 -13.704 0.670 1.00 0.00 C ATOM 1330 CE2 PHE A 87 -2.583 -15.860 1.524 1.00 0.00 C ATOM 1331 CZ PHE A 87 -1.779 -14.994 0.849 1.00 0.00 C ATOM 0 H PHE A 87 -4.415 -13.052 4.464 1.00 0.00 H new ATOM 0 HA PHE A 87 -5.233 -11.506 2.143 1.00 0.00 H new ATOM 0 HB2 PHE A 87 -5.856 -14.304 3.239 1.00 0.00 H new ATOM 0 HB3 PHE A 87 -6.320 -13.747 1.643 1.00 0.00 H new ATOM 0 HD1 PHE A 87 -3.724 -12.236 1.047 1.00 0.00 H new ATOM 0 HD2 PHE A 87 -4.465 -16.105 2.577 1.00 0.00 H new ATOM 0 HE1 PHE A 87 -1.532 -13.016 0.134 1.00 0.00 H new ATOM 0 HE2 PHE A 87 -2.273 -16.885 1.666 1.00 0.00 H new ATOM 0 HZ PHE A 87 -0.831 -15.331 0.456 1.00 0.00 H new ATOM 1341 N GLY A 88 -7.824 -11.633 2.369 1.00 0.00 N ATOM 1342 CA GLY A 88 -9.203 -11.261 2.638 1.00 0.00 C ATOM 1343 C GLY A 88 -9.274 -10.096 3.626 1.00 0.00 C ATOM 1344 O GLY A 88 -10.202 -10.015 4.430 1.00 0.00 O ATOM 0 H GLY A 88 -7.595 -11.736 1.380 1.00 0.00 H new ATOM 0 HA2 GLY A 88 -9.697 -10.983 1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 88 -9.742 -12.118 3.041 1.00 0.00 H new ATOM 1348 N LYS A 89 -8.282 -9.222 3.534 1.00 0.00 N ATOM 1349 CA LYS A 89 -8.221 -8.065 4.410 1.00 0.00 C ATOM 1350 C LYS A 89 -8.047 -6.800 3.566 1.00 0.00 C ATOM 1351 O LYS A 89 -7.962 -6.874 2.341 1.00 0.00 O ATOM 1352 CB LYS A 89 -7.133 -8.252 5.469 1.00 0.00 C ATOM 1353 CG LYS A 89 -7.642 -9.104 6.634 1.00 0.00 C ATOM 1354 CD LYS A 89 -7.966 -8.233 7.849 1.00 0.00 C ATOM 1355 CE LYS A 89 -6.903 -8.393 8.938 1.00 0.00 C ATOM 1356 NZ LYS A 89 -7.002 -7.295 9.925 1.00 0.00 N ATOM 0 H LYS A 89 -7.514 -9.292 2.866 1.00 0.00 H new ATOM 0 HA LYS A 89 -9.155 -7.955 4.961 1.00 0.00 H new ATOM 0 HB2 LYS A 89 -6.261 -8.728 5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 89 -6.810 -7.279 5.839 1.00 0.00 H new ATOM 0 HG2 LYS A 89 -8.533 -9.652 6.327 1.00 0.00 H new ATOM 0 HG3 LYS A 89 -6.889 -9.845 6.903 1.00 0.00 H new ATOM 0 HD2 LYS A 89 -8.027 -7.188 7.546 1.00 0.00 H new ATOM 0 HD3 LYS A 89 -8.943 -8.507 8.247 1.00 0.00 H new ATOM 0 HE2 LYS A 89 -7.029 -9.353 9.439 1.00 0.00 H new ATOM 0 HE3 LYS A 89 -5.910 -8.397 8.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 -6.273 -7.419 10.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 -6.859 -6.383 9.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 -7.943 -7.310 10.367 1.00 0.00 H new ATOM 1370 N THR A 90 -7.998 -5.670 4.255 1.00 0.00 N ATOM 1371 CA THR A 90 -7.836 -4.391 3.584 1.00 0.00 C ATOM 1372 C THR A 90 -6.664 -3.616 4.190 1.00 0.00 C ATOM 1373 O THR A 90 -6.616 -3.403 5.401 1.00 0.00 O ATOM 1374 CB THR A 90 -9.167 -3.642 3.666 1.00 0.00 C ATOM 1375 OG1 THR A 90 -10.062 -4.438 2.894 1.00 0.00 O ATOM 1376 CG2 THR A 90 -9.131 -2.301 2.929 1.00 0.00 C ATOM 0 H THR A 90 -8.068 -5.613 5.271 1.00 0.00 H new ATOM 0 HA THR A 90 -7.587 -4.525 2.531 1.00 0.00 H new ATOM 0 HB THR A 90 -9.425 -3.475 4.712 1.00 0.00 H new ATOM 0 HG1 THR A 90 -10.951 -4.025 2.895 1.00 0.00 H new ATOM 0 HG21 THR A 90 -10.100 -1.811 3.018 1.00 0.00 H new ATOM 0 HG22 THR A 90 -8.361 -1.666 3.367 1.00 0.00 H new ATOM 0 HG23 THR A 90 -8.906 -2.470 1.876 1.00 0.00 H new ATOM 1384 N THR A 91 -5.748 -3.216 3.321 1.00 0.00 N ATOM 1385 CA THR A 91 -4.580 -2.469 3.755 1.00 0.00 C ATOM 1386 C THR A 91 -4.678 -1.012 3.298 1.00 0.00 C ATOM 1387 O THR A 91 -5.233 -0.726 2.239 1.00 0.00 O ATOM 1388 CB THR A 91 -3.336 -3.189 3.229 1.00 0.00 C ATOM 1389 OG1 THR A 91 -3.207 -4.325 4.079 1.00 0.00 O ATOM 1390 CG2 THR A 91 -2.052 -2.393 3.473 1.00 0.00 C ATOM 0 H THR A 91 -5.791 -3.395 2.318 1.00 0.00 H new ATOM 0 HA THR A 91 -4.516 -2.432 4.842 1.00 0.00 H new ATOM 0 HB THR A 91 -3.449 -3.377 2.161 1.00 0.00 H new ATOM 0 HG1 THR A 91 -2.425 -4.850 3.807 1.00 0.00 H new ATOM 0 HG21 THR A 91 -1.200 -2.948 3.081 1.00 0.00 H new ATOM 0 HG22 THR A 91 -2.120 -1.429 2.969 1.00 0.00 H new ATOM 0 HG23 THR A 91 -1.920 -2.234 4.543 1.00 0.00 H new ATOM 1398 N VAL A 92 -4.130 -0.129 4.120 1.00 0.00 N ATOM 1399 CA VAL A 92 -4.148 1.291 3.814 1.00 0.00 C ATOM 1400 C VAL A 92 -2.779 1.710 3.275 1.00 0.00 C ATOM 1401 O VAL A 92 -1.754 1.448 3.902 1.00 0.00 O ATOM 1402 CB VAL A 92 -4.573 2.087 5.050 1.00 0.00 C ATOM 1403 CG1 VAL A 92 -4.395 3.589 4.821 1.00 0.00 C ATOM 1404 CG2 VAL A 92 -6.015 1.759 5.444 1.00 0.00 C ATOM 0 H VAL A 92 -3.671 -0.370 4.998 1.00 0.00 H new ATOM 0 HA VAL A 92 -4.882 1.505 3.037 1.00 0.00 H new ATOM 0 HB VAL A 92 -3.926 1.795 5.877 1.00 0.00 H new ATOM 0 HG11 VAL A 92 -4.704 4.132 5.714 1.00 0.00 H new ATOM 0 HG12 VAL A 92 -3.347 3.803 4.610 1.00 0.00 H new ATOM 0 HG13 VAL A 92 -5.007 3.903 3.975 1.00 0.00 H new ATOM 0 HG21 VAL A 92 -6.292 2.338 6.325 1.00 0.00 H new ATOM 0 HG22 VAL A 92 -6.683 2.010 4.620 1.00 0.00 H new ATOM 0 HG23 VAL A 92 -6.098 0.695 5.668 1.00 0.00 H new ATOM 1414 N MET A 93 -2.807 2.353 2.117 1.00 0.00 N ATOM 1415 CA MET A 93 -1.580 2.811 1.486 1.00 0.00 C ATOM 1416 C MET A 93 -1.845 4.021 0.587 1.00 0.00 C ATOM 1417 O MET A 93 -2.916 4.135 -0.007 1.00 0.00 O ATOM 1418 CB MET A 93 -0.981 1.677 0.652 1.00 0.00 C ATOM 1419 CG MET A 93 -0.472 0.547 1.550 1.00 0.00 C ATOM 1420 SD MET A 93 0.273 -0.734 0.555 1.00 0.00 S ATOM 1421 CE MET A 93 0.858 -1.825 1.841 1.00 0.00 C ATOM 0 H MET A 93 -3.659 2.568 1.599 1.00 0.00 H new ATOM 0 HA MET A 93 -0.880 3.108 2.267 1.00 0.00 H new ATOM 0 HB2 MET A 93 -1.733 1.290 -0.035 1.00 0.00 H new ATOM 0 HB3 MET A 93 -0.162 2.061 0.044 1.00 0.00 H new ATOM 0 HG2 MET A 93 0.256 0.936 2.261 1.00 0.00 H new ATOM 0 HG3 MET A 93 -1.296 0.134 2.132 1.00 0.00 H new ATOM 0 HE1 MET A 93 0.610 -2.855 1.585 1.00 0.00 H new ATOM 0 HE2 MET A 93 1.939 -1.725 1.939 1.00 0.00 H new ATOM 0 HE3 MET A 93 0.382 -1.562 2.786 1.00 0.00 H new ATOM 1431 N HIS A 94 -0.850 4.893 0.516 1.00 0.00 N ATOM 1432 CA HIS A 94 -0.962 6.090 -0.301 1.00 0.00 C ATOM 1433 C HIS A 94 -0.091 5.942 -1.550 1.00 0.00 C ATOM 1434 O HIS A 94 0.859 5.162 -1.560 1.00 0.00 O ATOM 1435 CB HIS A 94 -0.620 7.338 0.516 1.00 0.00 C ATOM 1436 CG HIS A 94 -1.676 7.719 1.526 1.00 0.00 C ATOM 1437 ND1 HIS A 94 -2.068 6.879 2.553 1.00 0.00 N ATOM 1438 CD2 HIS A 94 -2.415 8.858 1.657 1.00 0.00 C ATOM 1439 CE1 HIS A 94 -3.002 7.494 3.263 1.00 0.00 C ATOM 1440 NE2 HIS A 94 -3.216 8.720 2.706 1.00 0.00 N ATOM 0 H HIS A 94 0.037 4.795 1.010 1.00 0.00 H new ATOM 0 HA HIS A 94 -1.993 6.214 -0.632 1.00 0.00 H new ATOM 0 HB2 HIS A 94 0.323 7.172 1.037 1.00 0.00 H new ATOM 0 HB3 HIS A 94 -0.465 8.175 -0.165 1.00 0.00 H new ATOM 0 HD2 HIS A 94 -2.358 9.725 1.016 1.00 0.00 H new ATOM 0 HE1 HIS A 94 -3.506 7.094 4.131 1.00 0.00 H new ATOM 0 HE2 HIS A 94 -3.882 9.416 3.041 1.00 0.00 H new