USER MOD reduce.3.24.130724 H: found=0, std=0, add=405, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 407 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 19 GLN : amide:sc= -0.755 K(o=-1.2,f=-2.6) USER MOD Set 1.2: A 26 SER OG : rot 180:sc= -0.407 USER MOD Single : A 14 LYS NZ :NH3+ 176:sc= 0.0502 (180deg=0.0473) USER MOD Single : A 16 ASN : amide:sc= -0.353 X(o=-0.35,f=-0.068) USER MOD Single : A 18 GLN : amide:sc= -2.18! C(o=-2.2!,f=-3.9!) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.806 K(o=-0.81,f=-7.2!) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 HIS : no HD1:sc= 0 X(o=0,f=-0.0028) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.989 X(o=-0.99,f=-0.93) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 113:sc= 2.39 USER MOD Single : A 58 ASN : amide:sc= -0.383 X(o=-0.38,f=-0.084) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 116 N LEU A 9 -11.410 -4.695 -0.796 1.00 0.00 N ATOM 117 CA LEU A 9 -10.970 -3.443 -0.193 1.00 0.00 C ATOM 118 C LEU A 9 -10.212 -2.588 -1.205 1.00 0.00 C ATOM 119 O LEU A 9 -9.167 -2.992 -1.715 1.00 0.00 O ATOM 120 CB LEU A 9 -10.088 -3.735 1.026 1.00 0.00 C ATOM 121 CG LEU A 9 -9.785 -2.532 1.926 1.00 0.00 C ATOM 122 CD1 LEU A 9 -9.411 -2.998 3.325 1.00 0.00 C ATOM 123 CD2 LEU A 9 -8.665 -1.687 1.336 1.00 0.00 C ATOM 0 HA LEU A 9 -11.849 -2.884 0.128 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.573 -4.503 1.628 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.143 -4.152 0.677 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.683 -1.918 1.989 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.199 -2.132 3.952 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.239 -3.563 3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.527 -3.634 3.273 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.466 -0.838 1.991 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.763 -2.292 1.242 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.963 -1.324 0.352 1.00 0.00 H new ATOM 135 N VAL A 10 -10.746 -1.404 -1.487 1.00 0.00 N ATOM 136 CA VAL A 10 -10.118 -0.488 -2.432 1.00 0.00 C ATOM 137 C VAL A 10 -9.416 0.647 -1.694 1.00 0.00 C ATOM 138 O VAL A 10 -9.995 1.274 -0.807 1.00 0.00 O ATOM 139 CB VAL A 10 -11.146 0.112 -3.412 1.00 0.00 C ATOM 140 CG1 VAL A 10 -10.446 0.922 -4.493 1.00 0.00 C ATOM 141 CG2 VAL A 10 -12.002 -0.985 -4.028 1.00 0.00 C ATOM 0 H VAL A 10 -11.612 -1.057 -1.075 1.00 0.00 H new ATOM 0 HA VAL A 10 -9.389 -1.066 -3.000 1.00 0.00 H new ATOM 0 HB VAL A 10 -11.801 0.782 -2.855 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -11.188 1.337 -5.175 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -9.883 1.733 -4.032 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -9.765 0.277 -5.048 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -12.721 -0.542 -4.717 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -11.364 -1.683 -4.570 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -12.535 -1.517 -3.240 1.00 0.00 H new ATOM 151 N VAL A 11 -8.164 0.904 -2.063 1.00 0.00 N ATOM 152 CA VAL A 11 -7.384 1.961 -1.432 1.00 0.00 C ATOM 153 C VAL A 11 -6.804 2.914 -2.475 1.00 0.00 C ATOM 154 O VAL A 11 -6.515 2.513 -3.602 1.00 0.00 O ATOM 155 CB VAL A 11 -6.240 1.376 -0.578 1.00 0.00 C ATOM 156 CG1 VAL A 11 -5.194 0.709 -1.457 1.00 0.00 C ATOM 157 CG2 VAL A 11 -5.612 2.456 0.287 1.00 0.00 C ATOM 0 H VAL A 11 -7.670 0.394 -2.795 1.00 0.00 H new ATOM 0 HA VAL A 11 -8.061 2.516 -0.782 1.00 0.00 H new ATOM 0 HB VAL A 11 -6.660 0.615 0.079 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.398 0.304 -0.832 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.657 -0.099 -2.024 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.777 1.443 -2.146 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -4.807 2.024 0.882 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -5.210 3.244 -0.350 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -6.368 2.876 0.950 1.00 0.00 H new ATOM 167 N ARG A 12 -6.640 4.177 -2.090 1.00 0.00 N ATOM 168 CA ARG A 12 -6.098 5.188 -2.993 1.00 0.00 C ATOM 169 C ARG A 12 -4.868 5.859 -2.389 1.00 0.00 C ATOM 170 O ARG A 12 -4.871 6.244 -1.219 1.00 0.00 O ATOM 171 CB ARG A 12 -7.160 6.240 -3.313 1.00 0.00 C ATOM 172 CG ARG A 12 -6.723 7.246 -4.366 1.00 0.00 C ATOM 173 CD ARG A 12 -7.804 8.281 -4.633 1.00 0.00 C ATOM 174 NE ARG A 12 -9.048 7.668 -5.091 1.00 0.00 N ATOM 175 CZ ARG A 12 -9.962 8.305 -5.817 1.00 0.00 C ATOM 176 NH1 ARG A 12 -9.767 9.566 -6.181 1.00 0.00 N ATOM 177 NH2 ARG A 12 -11.072 7.679 -6.183 1.00 0.00 N ATOM 0 H ARG A 12 -6.874 4.524 -1.160 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.800 4.689 -3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -8.065 5.738 -3.656 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.418 6.773 -2.398 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.813 7.747 -4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.482 6.723 -5.292 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -7.994 8.850 -3.723 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.451 8.989 -5.383 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.226 6.696 -4.840 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -8.913 10.051 -5.904 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -10.471 10.051 -6.738 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -11.225 6.709 -5.908 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -11.773 8.168 -6.740 1.00 0.00 H new ATOM 191 N ALA A 13 -3.821 5.995 -3.196 1.00 0.00 N ATOM 192 CA ALA A 13 -2.580 6.617 -2.750 1.00 0.00 C ATOM 193 C ALA A 13 -2.803 8.062 -2.315 1.00 0.00 C ATOM 194 O ALA A 13 -3.471 8.833 -3.006 1.00 0.00 O ATOM 195 CB ALA A 13 -1.535 6.556 -3.853 1.00 0.00 C ATOM 0 H ALA A 13 -3.808 5.681 -4.166 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.220 6.060 -1.885 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.613 7.024 -3.507 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.339 5.515 -4.111 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.903 7.085 -4.732 1.00 0.00 H new ATOM 201 N LYS A 14 -2.241 8.421 -1.165 1.00 0.00 N ATOM 202 CA LYS A 14 -2.368 9.778 -0.641 1.00 0.00 C ATOM 203 C LYS A 14 -1.166 10.623 -1.043 1.00 0.00 C ATOM 204 O LYS A 14 -1.286 11.828 -1.262 1.00 0.00 O ATOM 205 CB LYS A 14 -2.492 9.756 0.884 1.00 0.00 C ATOM 206 CG LYS A 14 -3.733 9.038 1.388 1.00 0.00 C ATOM 207 CD LYS A 14 -3.900 9.200 2.891 1.00 0.00 C ATOM 208 CE LYS A 14 -2.802 8.480 3.660 1.00 0.00 C ATOM 209 NZ LYS A 14 -2.990 8.587 5.132 1.00 0.00 N ATOM 0 H LYS A 14 -1.693 7.792 -0.578 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.270 10.219 -1.065 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.609 9.274 1.304 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.502 10.781 1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.613 9.430 0.879 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.667 7.979 1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.888 10.260 3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.872 8.810 3.193 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.787 7.429 3.372 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.834 8.899 3.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.260 8.027 5.617 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.911 9.583 5.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.931 8.226 5.389 1.00 0.00 H new ATOM 223 N PHE A 15 -0.007 9.980 -1.136 1.00 0.00 N ATOM 224 CA PHE A 15 1.225 10.666 -1.509 1.00 0.00 C ATOM 225 C PHE A 15 1.993 9.859 -2.550 1.00 0.00 C ATOM 226 O PHE A 15 1.720 8.677 -2.757 1.00 0.00 O ATOM 227 CB PHE A 15 2.107 10.885 -0.276 1.00 0.00 C ATOM 228 CG PHE A 15 1.371 11.444 0.908 1.00 0.00 C ATOM 229 CD1 PHE A 15 0.948 12.764 0.920 1.00 0.00 C ATOM 230 CD2 PHE A 15 1.104 10.648 2.012 1.00 0.00 C ATOM 231 CE1 PHE A 15 0.271 13.279 2.009 1.00 0.00 C ATOM 232 CE2 PHE A 15 0.428 11.159 3.104 1.00 0.00 C ATOM 233 CZ PHE A 15 0.011 12.476 3.102 1.00 0.00 C ATOM 0 H PHE A 15 0.105 8.982 -0.958 1.00 0.00 H new ATOM 0 HA PHE A 15 0.960 11.633 -1.936 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.562 9.935 0.007 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.920 11.562 -0.539 1.00 0.00 H new ATOM 0 HD1 PHE A 15 1.150 13.397 0.069 1.00 0.00 H new ATOM 0 HD2 PHE A 15 1.428 9.618 2.018 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.055 14.309 2.005 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.226 10.529 3.958 1.00 0.00 H new ATOM 0 HZ PHE A 15 -0.518 12.877 3.954 1.00 0.00 H new ATOM 243 N ASN A 16 2.955 10.503 -3.201 1.00 0.00 N ATOM 244 CA ASN A 16 3.764 9.839 -4.216 1.00 0.00 C ATOM 245 C ASN A 16 4.785 8.913 -3.565 1.00 0.00 C ATOM 246 O ASN A 16 5.337 9.227 -2.510 1.00 0.00 O ATOM 247 CB ASN A 16 4.478 10.871 -5.090 1.00 0.00 C ATOM 248 CG ASN A 16 5.449 11.728 -4.298 1.00 0.00 C ATOM 249 OD1 ASN A 16 6.627 11.393 -4.167 1.00 0.00 O ATOM 250 ND2 ASN A 16 4.958 12.839 -3.764 1.00 0.00 N ATOM 0 H ASN A 16 3.193 11.482 -3.044 1.00 0.00 H new ATOM 0 HA ASN A 16 3.101 9.244 -4.844 1.00 0.00 H new ATOM 0 HB2 ASN A 16 5.017 10.358 -5.887 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.738 11.513 -5.568 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.563 13.454 -3.220 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.975 13.078 -3.898 1.00 0.00 H new ATOM 257 N PHE A 17 5.036 7.773 -4.200 1.00 0.00 N ATOM 258 CA PHE A 17 5.991 6.804 -3.677 1.00 0.00 C ATOM 259 C PHE A 17 6.788 6.162 -4.808 1.00 0.00 C ATOM 260 O PHE A 17 6.223 5.746 -5.819 1.00 0.00 O ATOM 261 CB PHE A 17 5.261 5.725 -2.876 1.00 0.00 C ATOM 262 CG PHE A 17 6.135 5.013 -1.884 1.00 0.00 C ATOM 263 CD1 PHE A 17 7.012 4.022 -2.294 1.00 0.00 C ATOM 264 CD2 PHE A 17 6.079 5.337 -0.538 1.00 0.00 C ATOM 265 CE1 PHE A 17 7.817 3.368 -1.381 1.00 0.00 C ATOM 266 CE2 PHE A 17 6.880 4.687 0.379 1.00 0.00 C ATOM 267 CZ PHE A 17 7.751 3.700 -0.042 1.00 0.00 C ATOM 0 H PHE A 17 4.592 7.498 -5.076 1.00 0.00 H new ATOM 0 HA PHE A 17 6.685 7.329 -3.021 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.424 6.181 -2.347 1.00 0.00 H new ATOM 0 HB3 PHE A 17 4.841 4.994 -3.567 1.00 0.00 H new ATOM 0 HD1 PHE A 17 7.067 3.757 -3.340 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.401 6.107 -0.202 1.00 0.00 H new ATOM 0 HE1 PHE A 17 8.497 2.598 -1.714 1.00 0.00 H new ATOM 0 HE2 PHE A 17 6.826 4.950 1.425 1.00 0.00 H new ATOM 0 HZ PHE A 17 8.378 3.190 0.674 1.00 0.00 H new ATOM 277 N GLN A 18 8.105 6.089 -4.631 1.00 0.00 N ATOM 278 CA GLN A 18 8.980 5.498 -5.637 1.00 0.00 C ATOM 279 C GLN A 18 9.490 4.134 -5.183 1.00 0.00 C ATOM 280 O GLN A 18 9.641 3.883 -3.987 1.00 0.00 O ATOM 281 CB GLN A 18 10.163 6.426 -5.932 1.00 0.00 C ATOM 282 CG GLN A 18 11.133 6.574 -4.770 1.00 0.00 C ATOM 283 CD GLN A 18 10.538 7.334 -3.601 1.00 0.00 C ATOM 284 OE1 GLN A 18 9.695 8.213 -3.780 1.00 0.00 O ATOM 285 NE2 GLN A 18 10.972 6.994 -2.393 1.00 0.00 N ATOM 0 H GLN A 18 8.588 6.432 -3.801 1.00 0.00 H new ATOM 0 HA GLN A 18 8.399 5.364 -6.549 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.704 6.045 -6.798 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.782 7.411 -6.202 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.444 5.585 -4.434 1.00 0.00 H new ATOM 0 HG3 GLN A 18 12.029 7.090 -5.114 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.672 6.259 -2.291 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.605 7.468 -1.567 1.00 0.00 H new ATOM 294 N GLN A 19 9.758 3.260 -6.147 1.00 0.00 N ATOM 295 CA GLN A 19 10.248 1.919 -5.851 1.00 0.00 C ATOM 296 C GLN A 19 11.714 1.771 -6.247 1.00 0.00 C ATOM 297 O GLN A 19 12.163 2.357 -7.231 1.00 0.00 O ATOM 298 CB GLN A 19 9.407 0.877 -6.594 1.00 0.00 C ATOM 299 CG GLN A 19 9.612 0.893 -8.101 1.00 0.00 C ATOM 300 CD GLN A 19 8.782 -0.155 -8.816 1.00 0.00 C ATOM 301 OE1 GLN A 19 8.475 -1.207 -8.258 1.00 0.00 O ATOM 302 NE2 GLN A 19 8.418 0.126 -10.062 1.00 0.00 N ATOM 0 H GLN A 19 9.644 3.457 -7.141 1.00 0.00 H new ATOM 0 HA GLN A 19 10.162 1.758 -4.776 1.00 0.00 H new ATOM 0 HB2 GLN A 19 9.652 -0.114 -6.213 1.00 0.00 H new ATOM 0 HB3 GLN A 19 8.353 1.051 -6.377 1.00 0.00 H new ATOM 0 HG2 GLN A 19 9.356 1.879 -8.488 1.00 0.00 H new ATOM 0 HG3 GLN A 19 10.667 0.728 -8.322 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.694 1.011 -10.487 1.00 0.00 H new ATOM 0 HE22 GLN A 19 7.862 -0.543 -10.594 1.00 0.00 H new ATOM 311 N THR A 20 12.458 0.987 -5.471 1.00 0.00 N ATOM 312 CA THR A 20 13.867 0.752 -5.755 1.00 0.00 C ATOM 313 C THR A 20 14.020 -0.351 -6.794 1.00 0.00 C ATOM 314 O THR A 20 14.996 -0.384 -7.545 1.00 0.00 O ATOM 315 CB THR A 20 14.645 0.361 -4.484 1.00 0.00 C ATOM 316 OG1 THR A 20 14.061 -0.804 -3.891 1.00 0.00 O ATOM 317 CG2 THR A 20 14.646 1.503 -3.479 1.00 0.00 C ATOM 0 H THR A 20 12.108 0.506 -4.643 1.00 0.00 H new ATOM 0 HA THR A 20 14.280 1.684 -6.141 1.00 0.00 H new ATOM 0 HB THR A 20 15.676 0.145 -4.766 1.00 0.00 H new ATOM 0 HG1 THR A 20 14.562 -1.047 -3.085 1.00 0.00 H new ATOM 0 HG21 THR A 20 15.201 1.204 -2.590 1.00 0.00 H new ATOM 0 HG22 THR A 20 15.118 2.379 -3.924 1.00 0.00 H new ATOM 0 HG23 THR A 20 13.620 1.745 -3.202 1.00 0.00 H new ATOM 325 N ASN A 21 13.043 -1.250 -6.828 1.00 0.00 N ATOM 326 CA ASN A 21 13.045 -2.359 -7.774 1.00 0.00 C ATOM 327 C ASN A 21 11.617 -2.810 -8.067 1.00 0.00 C ATOM 328 O ASN A 21 10.689 -2.475 -7.330 1.00 0.00 O ATOM 329 CB ASN A 21 13.862 -3.530 -7.223 1.00 0.00 C ATOM 330 CG ASN A 21 14.069 -4.624 -8.252 1.00 0.00 C ATOM 331 OD1 ASN A 21 13.261 -5.543 -8.370 1.00 0.00 O ATOM 332 ND2 ASN A 21 15.159 -4.528 -9.007 1.00 0.00 N ATOM 0 H ASN A 21 12.234 -1.232 -6.207 1.00 0.00 H new ATOM 0 HA ASN A 21 13.503 -2.018 -8.702 1.00 0.00 H new ATOM 0 HB2 ASN A 21 14.832 -3.165 -6.884 1.00 0.00 H new ATOM 0 HB3 ASN A 21 13.355 -3.945 -6.352 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.351 -5.234 -9.718 1.00 0.00 H new ATOM 0 HD22 ASN A 21 15.803 -3.748 -8.876 1.00 0.00 H new ATOM 339 N GLU A 22 11.445 -3.569 -9.146 1.00 0.00 N ATOM 340 CA GLU A 22 10.127 -4.062 -9.534 1.00 0.00 C ATOM 341 C GLU A 22 9.543 -4.978 -8.459 1.00 0.00 C ATOM 342 O GLU A 22 8.343 -5.256 -8.453 1.00 0.00 O ATOM 343 CB GLU A 22 10.217 -4.812 -10.866 1.00 0.00 C ATOM 344 CG GLU A 22 8.867 -5.241 -11.418 1.00 0.00 C ATOM 345 CD GLU A 22 8.982 -5.958 -12.749 1.00 0.00 C ATOM 346 OE1 GLU A 22 8.947 -5.278 -13.796 1.00 0.00 O ATOM 347 OE2 GLU A 22 9.106 -7.202 -12.745 1.00 0.00 O ATOM 0 H GLU A 22 12.202 -3.856 -9.767 1.00 0.00 H new ATOM 0 HA GLU A 22 9.465 -3.204 -9.647 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.713 -4.175 -11.598 1.00 0.00 H new ATOM 0 HB3 GLU A 22 10.843 -5.695 -10.734 1.00 0.00 H new ATOM 0 HG2 GLU A 22 8.376 -5.896 -10.698 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.231 -4.363 -11.536 1.00 0.00 H new ATOM 354 N ASP A 23 10.398 -5.444 -7.551 1.00 0.00 N ATOM 355 CA ASP A 23 9.964 -6.332 -6.475 1.00 0.00 C ATOM 356 C ASP A 23 8.873 -5.681 -5.629 1.00 0.00 C ATOM 357 O ASP A 23 7.967 -6.358 -5.143 1.00 0.00 O ATOM 358 CB ASP A 23 11.150 -6.718 -5.587 1.00 0.00 C ATOM 359 CG ASP A 23 12.160 -7.584 -6.313 1.00 0.00 C ATOM 360 OD1 ASP A 23 11.763 -8.640 -6.849 1.00 0.00 O ATOM 361 OD2 ASP A 23 13.351 -7.208 -6.346 1.00 0.00 O ATOM 0 H ASP A 23 11.393 -5.222 -7.539 1.00 0.00 H new ATOM 0 HA ASP A 23 9.553 -7.232 -6.933 1.00 0.00 H new ATOM 0 HB2 ASP A 23 11.642 -5.813 -5.230 1.00 0.00 H new ATOM 0 HB3 ASP A 23 10.784 -7.250 -4.709 1.00 0.00 H new ATOM 366 N GLU A 24 8.966 -4.366 -5.457 1.00 0.00 N ATOM 367 CA GLU A 24 7.982 -3.629 -4.672 1.00 0.00 C ATOM 368 C GLU A 24 6.943 -2.984 -5.586 1.00 0.00 C ATOM 369 O GLU A 24 7.137 -2.906 -6.799 1.00 0.00 O ATOM 370 CB GLU A 24 8.672 -2.561 -3.820 1.00 0.00 C ATOM 371 CG GLU A 24 7.796 -2.007 -2.708 1.00 0.00 C ATOM 372 CD GLU A 24 8.508 -0.968 -1.866 1.00 0.00 C ATOM 373 OE1 GLU A 24 9.205 -1.359 -0.905 1.00 0.00 O ATOM 374 OE2 GLU A 24 8.370 0.236 -2.165 1.00 0.00 O ATOM 0 H GLU A 24 9.711 -3.790 -5.850 1.00 0.00 H new ATOM 0 HA GLU A 24 7.474 -4.331 -4.010 1.00 0.00 H new ATOM 0 HB2 GLU A 24 9.575 -2.986 -3.382 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.986 -1.741 -4.466 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.900 -1.564 -3.143 1.00 0.00 H new ATOM 0 HG3 GLU A 24 7.468 -2.826 -2.067 1.00 0.00 H new ATOM 381 N LEU A 25 5.840 -2.529 -5.001 1.00 0.00 N ATOM 382 CA LEU A 25 4.771 -1.900 -5.771 1.00 0.00 C ATOM 383 C LEU A 25 4.869 -0.378 -5.715 1.00 0.00 C ATOM 384 O LEU A 25 4.745 0.222 -4.647 1.00 0.00 O ATOM 385 CB LEU A 25 3.405 -2.357 -5.247 1.00 0.00 C ATOM 386 CG LEU A 25 2.203 -1.984 -6.121 1.00 0.00 C ATOM 387 CD1 LEU A 25 1.064 -2.967 -5.899 1.00 0.00 C ATOM 388 CD2 LEU A 25 1.738 -0.566 -5.827 1.00 0.00 C ATOM 0 H LEU A 25 5.662 -2.583 -3.998 1.00 0.00 H new ATOM 0 HA LEU A 25 4.880 -2.208 -6.811 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.424 -3.441 -5.130 1.00 0.00 H new ATOM 0 HB3 LEU A 25 3.256 -1.932 -4.254 1.00 0.00 H new ATOM 0 HG LEU A 25 2.513 -2.033 -7.165 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.217 -2.690 -6.526 1.00 0.00 H new ATOM 0 HD12 LEU A 25 1.395 -3.972 -6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.763 -2.944 -4.852 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.884 -0.325 -6.460 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.447 -0.488 -4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.549 0.133 -6.031 1.00 0.00 H new ATOM 400 N SER A 26 5.093 0.238 -6.872 1.00 0.00 N ATOM 401 CA SER A 26 5.186 1.691 -6.961 1.00 0.00 C ATOM 402 C SER A 26 3.819 2.275 -7.296 1.00 0.00 C ATOM 403 O SER A 26 2.969 1.588 -7.863 1.00 0.00 O ATOM 404 CB SER A 26 6.207 2.100 -8.024 1.00 0.00 C ATOM 405 OG SER A 26 5.824 1.632 -9.306 1.00 0.00 O ATOM 0 H SER A 26 5.213 -0.247 -7.761 1.00 0.00 H new ATOM 0 HA SER A 26 5.517 2.081 -5.998 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.302 3.186 -8.043 1.00 0.00 H new ATOM 0 HB3 SER A 26 7.187 1.699 -7.765 1.00 0.00 H new ATOM 0 HG SER A 26 6.492 1.908 -9.968 1.00 0.00 H new ATOM 411 N PHE A 27 3.605 3.540 -6.951 1.00 0.00 N ATOM 412 CA PHE A 27 2.323 4.181 -7.223 1.00 0.00 C ATOM 413 C PHE A 27 2.406 5.698 -7.121 1.00 0.00 C ATOM 414 O PHE A 27 3.394 6.253 -6.639 1.00 0.00 O ATOM 415 CB PHE A 27 1.263 3.661 -6.250 1.00 0.00 C ATOM 416 CG PHE A 27 1.665 3.763 -4.806 1.00 0.00 C ATOM 417 CD1 PHE A 27 1.535 4.960 -4.117 1.00 0.00 C ATOM 418 CD2 PHE A 27 2.169 2.661 -4.134 1.00 0.00 C ATOM 419 CE1 PHE A 27 1.901 5.054 -2.788 1.00 0.00 C ATOM 420 CE2 PHE A 27 2.538 2.750 -2.805 1.00 0.00 C ATOM 421 CZ PHE A 27 2.403 3.948 -2.132 1.00 0.00 C ATOM 0 H PHE A 27 4.292 4.135 -6.489 1.00 0.00 H new ATOM 0 HA PHE A 27 2.046 3.931 -8.247 1.00 0.00 H new ATOM 0 HB2 PHE A 27 0.339 4.220 -6.401 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.047 2.619 -6.485 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.143 5.829 -4.625 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.275 1.721 -4.655 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.794 5.992 -2.263 1.00 0.00 H new ATOM 0 HE2 PHE A 27 2.931 1.884 -2.294 1.00 0.00 H new ATOM 0 HZ PHE A 27 2.690 4.020 -1.093 1.00 0.00 H new ATOM 431 N SER A 28 1.349 6.357 -7.584 1.00 0.00 N ATOM 432 CA SER A 28 1.263 7.810 -7.548 1.00 0.00 C ATOM 433 C SER A 28 -0.107 8.241 -7.034 1.00 0.00 C ATOM 434 O SER A 28 -1.109 7.577 -7.295 1.00 0.00 O ATOM 435 CB SER A 28 1.510 8.395 -8.939 1.00 0.00 C ATOM 436 OG SER A 28 1.418 9.809 -8.922 1.00 0.00 O ATOM 0 H SER A 28 0.533 5.901 -7.992 1.00 0.00 H new ATOM 0 HA SER A 28 2.030 8.187 -6.872 1.00 0.00 H new ATOM 0 HB2 SER A 28 2.497 8.096 -9.293 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.783 7.989 -9.642 1.00 0.00 H new ATOM 0 HG SER A 28 1.582 10.158 -9.823 1.00 0.00 H new ATOM 442 N LYS A 29 -0.137 9.345 -6.295 1.00 0.00 N ATOM 443 CA LYS A 29 -1.381 9.871 -5.736 1.00 0.00 C ATOM 444 C LYS A 29 -2.516 9.822 -6.759 1.00 0.00 C ATOM 445 O LYS A 29 -2.486 10.529 -7.767 1.00 0.00 O ATOM 446 CB LYS A 29 -1.166 11.310 -5.254 1.00 0.00 C ATOM 447 CG LYS A 29 -2.277 11.839 -4.358 1.00 0.00 C ATOM 448 CD LYS A 29 -3.468 12.334 -5.165 1.00 0.00 C ATOM 449 CE LYS A 29 -4.494 13.021 -4.277 1.00 0.00 C ATOM 450 NZ LYS A 29 -5.662 13.513 -5.059 1.00 0.00 N ATOM 0 H LYS A 29 0.690 9.897 -6.067 1.00 0.00 H new ATOM 0 HA LYS A 29 -1.666 9.244 -4.891 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.221 11.363 -4.713 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.073 11.962 -6.122 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -2.601 11.051 -3.678 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.892 12.652 -3.743 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -3.126 13.028 -5.932 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.935 11.494 -5.680 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -4.836 12.325 -3.512 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -4.025 13.858 -3.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -6.339 13.975 -4.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -5.339 14.197 -5.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -6.125 12.711 -5.532 1.00 0.00 H new ATOM 464 N GLY A 30 -3.516 8.981 -6.493 1.00 0.00 N ATOM 465 CA GLY A 30 -4.649 8.867 -7.395 1.00 0.00 C ATOM 466 C GLY A 30 -4.858 7.454 -7.911 1.00 0.00 C ATOM 467 O GLY A 30 -5.991 7.039 -8.158 1.00 0.00 O ATOM 0 H GLY A 30 -3.560 8.379 -5.671 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.551 9.197 -6.880 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -4.502 9.539 -8.241 1.00 0.00 H new ATOM 471 N ASP A 31 -3.765 6.716 -8.075 1.00 0.00 N ATOM 472 CA ASP A 31 -3.827 5.344 -8.573 1.00 0.00 C ATOM 473 C ASP A 31 -4.690 4.464 -7.670 1.00 0.00 C ATOM 474 O ASP A 31 -4.601 4.536 -6.443 1.00 0.00 O ATOM 475 CB ASP A 31 -2.418 4.760 -8.679 1.00 0.00 C ATOM 476 CG ASP A 31 -1.898 4.251 -7.351 1.00 0.00 C ATOM 477 OD1 ASP A 31 -1.754 5.067 -6.418 1.00 0.00 O ATOM 478 OD2 ASP A 31 -1.631 3.037 -7.244 1.00 0.00 O ATOM 0 H ASP A 31 -2.822 7.045 -7.870 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.285 5.366 -9.562 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.420 3.944 -9.401 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.740 5.523 -9.062 1.00 0.00 H new ATOM 483 N VAL A 32 -5.528 3.635 -8.289 1.00 0.00 N ATOM 484 CA VAL A 32 -6.405 2.733 -7.550 1.00 0.00 C ATOM 485 C VAL A 32 -5.754 1.364 -7.368 1.00 0.00 C ATOM 486 O VAL A 32 -5.486 0.661 -8.343 1.00 0.00 O ATOM 487 CB VAL A 32 -7.760 2.556 -8.261 1.00 0.00 C ATOM 488 CG1 VAL A 32 -8.663 1.616 -7.475 1.00 0.00 C ATOM 489 CG2 VAL A 32 -8.434 3.903 -8.469 1.00 0.00 C ATOM 0 H VAL A 32 -5.617 3.570 -9.303 1.00 0.00 H new ATOM 0 HA VAL A 32 -6.575 3.186 -6.573 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.578 2.110 -9.239 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -9.614 1.506 -7.995 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -8.183 0.641 -7.385 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -8.839 2.027 -6.481 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -9.390 3.758 -8.973 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -8.602 4.379 -7.503 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -7.795 4.539 -9.081 1.00 0.00 H new ATOM 499 N ILE A 33 -5.508 0.990 -6.118 1.00 0.00 N ATOM 500 CA ILE A 33 -4.889 -0.296 -5.813 1.00 0.00 C ATOM 501 C ILE A 33 -5.885 -1.246 -5.154 1.00 0.00 C ATOM 502 O ILE A 33 -6.537 -0.893 -4.170 1.00 0.00 O ATOM 503 CB ILE A 33 -3.669 -0.127 -4.886 1.00 0.00 C ATOM 504 CG1 ILE A 33 -2.640 0.807 -5.525 1.00 0.00 C ATOM 505 CG2 ILE A 33 -3.042 -1.480 -4.578 1.00 0.00 C ATOM 506 CD1 ILE A 33 -1.519 1.207 -4.590 1.00 0.00 C ATOM 0 H ILE A 33 -5.727 1.558 -5.299 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.560 -0.720 -6.762 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.005 0.317 -3.949 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.214 0.319 -6.401 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.147 1.706 -5.876 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.182 -1.342 -3.922 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.776 -2.117 -4.085 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.719 -1.951 -5.506 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -0.828 1.869 -5.112 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.934 1.725 -3.725 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -0.986 0.316 -4.258 1.00 0.00 H new ATOM 518 N HIS A 34 -5.997 -2.451 -5.704 1.00 0.00 N ATOM 519 CA HIS A 34 -6.908 -3.457 -5.167 1.00 0.00 C ATOM 520 C HIS A 34 -6.180 -4.367 -4.184 1.00 0.00 C ATOM 521 O HIS A 34 -5.334 -5.170 -4.575 1.00 0.00 O ATOM 522 CB HIS A 34 -7.510 -4.288 -6.301 1.00 0.00 C ATOM 523 CG HIS A 34 -8.372 -3.492 -7.230 1.00 0.00 C ATOM 524 ND1 HIS A 34 -7.976 -3.130 -8.501 1.00 0.00 N ATOM 525 CD2 HIS A 34 -9.618 -2.988 -7.069 1.00 0.00 C ATOM 526 CE1 HIS A 34 -8.940 -2.437 -9.080 1.00 0.00 C ATOM 527 NE2 HIS A 34 -9.947 -2.336 -8.231 1.00 0.00 N ATOM 0 H HIS A 34 -5.468 -2.755 -6.522 1.00 0.00 H new ATOM 0 HA HIS A 34 -7.712 -2.945 -4.639 1.00 0.00 H new ATOM 0 HB2 HIS A 34 -6.703 -4.749 -6.871 1.00 0.00 H new ATOM 0 HB3 HIS A 34 -8.101 -5.098 -5.873 1.00 0.00 H new ATOM 0 HD2 HIS A 34 -10.238 -3.082 -6.190 1.00 0.00 H new ATOM 0 HE1 HIS A 34 -8.910 -2.024 -10.077 1.00 0.00 H new ATOM 0 HE2 HIS A 34 -10.827 -1.852 -8.410 1.00 0.00 H new ATOM 536 N VAL A 35 -6.518 -4.237 -2.905 1.00 0.00 N ATOM 537 CA VAL A 35 -5.889 -5.040 -1.865 1.00 0.00 C ATOM 538 C VAL A 35 -6.400 -6.476 -1.884 1.00 0.00 C ATOM 539 O VAL A 35 -7.597 -6.721 -2.036 1.00 0.00 O ATOM 540 CB VAL A 35 -6.133 -4.441 -0.468 1.00 0.00 C ATOM 541 CG1 VAL A 35 -5.296 -5.159 0.579 1.00 0.00 C ATOM 542 CG2 VAL A 35 -5.838 -2.949 -0.468 1.00 0.00 C ATOM 0 H VAL A 35 -7.224 -3.583 -2.565 1.00 0.00 H new ATOM 0 HA VAL A 35 -4.819 -5.038 -2.074 1.00 0.00 H new ATOM 0 HB VAL A 35 -7.184 -4.580 -0.213 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -5.484 -4.720 1.559 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -5.564 -6.215 0.597 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -4.239 -5.057 0.332 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -6.016 -2.543 0.528 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -4.797 -2.784 -0.746 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -6.489 -2.449 -1.185 1.00 0.00 H new ATOM 552 N THR A 36 -5.482 -7.424 -1.729 1.00 0.00 N ATOM 553 CA THR A 36 -5.833 -8.838 -1.722 1.00 0.00 C ATOM 554 C THR A 36 -5.500 -9.472 -0.375 1.00 0.00 C ATOM 555 O THR A 36 -5.909 -10.597 -0.088 1.00 0.00 O ATOM 556 CB THR A 36 -5.098 -9.605 -2.837 1.00 0.00 C ATOM 557 OG1 THR A 36 -3.683 -9.549 -2.620 1.00 0.00 O ATOM 558 CG2 THR A 36 -5.428 -9.020 -4.203 1.00 0.00 C ATOM 0 H THR A 36 -4.487 -7.237 -1.606 1.00 0.00 H new ATOM 0 HA THR A 36 -6.907 -8.903 -1.899 1.00 0.00 H new ATOM 0 HB THR A 36 -5.429 -10.643 -2.812 1.00 0.00 H new ATOM 0 HG1 THR A 36 -3.223 -10.040 -3.332 1.00 0.00 H new ATOM 0 HG21 THR A 36 -4.898 -9.577 -4.975 1.00 0.00 H new ATOM 0 HG22 THR A 36 -6.502 -9.089 -4.378 1.00 0.00 H new ATOM 0 HG23 THR A 36 -5.121 -7.975 -4.235 1.00 0.00 H new ATOM 566 N ARG A 37 -4.761 -8.733 0.450 1.00 0.00 N ATOM 567 CA ARG A 37 -4.368 -9.210 1.772 1.00 0.00 C ATOM 568 C ARG A 37 -4.240 -8.044 2.748 1.00 0.00 C ATOM 569 O ARG A 37 -3.489 -7.100 2.505 1.00 0.00 O ATOM 570 CB ARG A 37 -3.038 -9.965 1.697 1.00 0.00 C ATOM 571 CG ARG A 37 -3.093 -11.229 0.855 1.00 0.00 C ATOM 572 CD ARG A 37 -1.733 -11.901 0.770 1.00 0.00 C ATOM 573 NE ARG A 37 -1.762 -13.095 -0.070 1.00 0.00 N ATOM 574 CZ ARG A 37 -0.681 -13.806 -0.379 1.00 0.00 C ATOM 575 NH1 ARG A 37 0.510 -13.446 0.081 1.00 0.00 N ATOM 576 NH2 ARG A 37 -0.790 -14.879 -1.151 1.00 0.00 N ATOM 0 H ARG A 37 -4.422 -7.798 0.224 1.00 0.00 H new ATOM 0 HA ARG A 37 -5.143 -9.888 2.130 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -2.277 -9.301 1.288 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -2.723 -10.227 2.707 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -3.816 -11.922 1.284 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -3.442 -10.984 -0.148 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -1.005 -11.195 0.371 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -1.399 -12.171 1.772 1.00 0.00 H new ATOM 0 HE ARG A 37 -2.662 -13.401 -0.441 1.00 0.00 H new ATOM 0 HH11 ARG A 37 0.600 -12.621 0.674 1.00 0.00 H new ATOM 0 HH12 ARG A 37 1.336 -13.994 -0.158 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -1.703 -15.160 -1.508 1.00 0.00 H new ATOM 0 HH22 ARG A 37 0.039 -15.424 -1.387 1.00 0.00 H new ATOM 590 N VAL A 38 -4.979 -8.116 3.851 1.00 0.00 N ATOM 591 CA VAL A 38 -4.949 -7.066 4.862 1.00 0.00 C ATOM 592 C VAL A 38 -4.376 -7.586 6.176 1.00 0.00 C ATOM 593 O VAL A 38 -4.786 -8.636 6.669 1.00 0.00 O ATOM 594 CB VAL A 38 -6.356 -6.492 5.120 1.00 0.00 C ATOM 595 CG1 VAL A 38 -6.284 -5.288 6.050 1.00 0.00 C ATOM 596 CG2 VAL A 38 -7.033 -6.121 3.809 1.00 0.00 C ATOM 0 H VAL A 38 -5.606 -8.891 4.067 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.308 -6.274 4.476 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.955 -7.262 5.607 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.288 -4.898 6.219 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -5.847 -5.589 7.002 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.666 -4.514 5.596 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.025 -5.718 4.013 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -6.436 -5.371 3.291 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -7.124 -7.008 3.183 1.00 0.00 H new ATOM 650 N TRP A 43 1.269 -2.414 6.519 1.00 0.00 N ATOM 651 CA TRP A 43 1.696 -2.887 5.206 1.00 0.00 C ATOM 652 C TRP A 43 0.647 -3.788 4.566 1.00 0.00 C ATOM 653 O TRP A 43 0.253 -4.805 5.138 1.00 0.00 O ATOM 654 CB TRP A 43 3.025 -3.635 5.316 1.00 0.00 C ATOM 655 CG TRP A 43 4.222 -2.742 5.200 1.00 0.00 C ATOM 656 CD1 TRP A 43 5.010 -2.287 6.218 1.00 0.00 C ATOM 657 CD2 TRP A 43 4.765 -2.195 3.994 1.00 0.00 C ATOM 658 NE1 TRP A 43 6.013 -1.492 5.717 1.00 0.00 N ATOM 659 CE2 TRP A 43 5.884 -1.420 4.355 1.00 0.00 C ATOM 660 CE3 TRP A 43 4.415 -2.285 2.642 1.00 0.00 C ATOM 661 CZ2 TRP A 43 6.657 -0.742 3.416 1.00 0.00 C ATOM 662 CZ3 TRP A 43 5.185 -1.609 1.710 1.00 0.00 C ATOM 663 CH2 TRP A 43 6.294 -0.849 2.101 1.00 0.00 C ATOM 0 HA TRP A 43 1.825 -2.012 4.568 1.00 0.00 H new ATOM 0 HB2 TRP A 43 3.062 -4.157 6.272 1.00 0.00 H new ATOM 0 HB3 TRP A 43 3.071 -4.395 4.536 1.00 0.00 H new ATOM 0 HD1 TRP A 43 4.866 -2.518 7.263 1.00 0.00 H new ATOM 0 HE1 TRP A 43 6.736 -1.031 6.269 1.00 0.00 H new ATOM 0 HE3 TRP A 43 3.562 -2.870 2.332 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 7.512 -0.153 3.715 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 4.925 -1.669 0.663 1.00 0.00 H new ATOM 0 HH2 TRP A 43 6.875 -0.336 1.349 1.00 0.00 H new ATOM 674 N TRP A 44 0.204 -3.406 3.372 1.00 0.00 N ATOM 675 CA TRP A 44 -0.794 -4.175 2.637 1.00 0.00 C ATOM 676 C TRP A 44 -0.297 -4.503 1.231 1.00 0.00 C ATOM 677 O TRP A 44 0.496 -3.759 0.656 1.00 0.00 O ATOM 678 CB TRP A 44 -2.112 -3.400 2.541 1.00 0.00 C ATOM 679 CG TRP A 44 -2.817 -3.219 3.854 1.00 0.00 C ATOM 680 CD1 TRP A 44 -2.690 -3.988 4.975 1.00 0.00 C ATOM 681 CD2 TRP A 44 -3.777 -2.204 4.171 1.00 0.00 C ATOM 682 NE1 TRP A 44 -3.506 -3.509 5.971 1.00 0.00 N ATOM 683 CE2 TRP A 44 -4.184 -2.414 5.502 1.00 0.00 C ATOM 684 CE3 TRP A 44 -4.328 -1.136 3.459 1.00 0.00 C ATOM 685 CZ2 TRP A 44 -5.117 -1.597 6.134 1.00 0.00 C ATOM 686 CZ3 TRP A 44 -5.255 -0.324 4.086 1.00 0.00 C ATOM 687 CH2 TRP A 44 -5.641 -0.559 5.412 1.00 0.00 C ATOM 0 H TRP A 44 0.522 -2.565 2.891 1.00 0.00 H new ATOM 0 HA TRP A 44 -0.964 -5.104 3.181 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -1.913 -2.419 2.110 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -2.778 -3.921 1.853 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.042 -4.848 5.066 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -3.593 -3.904 6.907 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -4.035 -0.948 2.437 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.416 -1.776 7.156 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -5.688 0.504 3.545 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -6.368 0.093 5.874 1.00 0.00 H new ATOM 698 N GLU A 45 -0.765 -5.622 0.689 1.00 0.00 N ATOM 699 CA GLU A 45 -0.381 -6.046 -0.653 1.00 0.00 C ATOM 700 C GLU A 45 -1.549 -5.880 -1.623 1.00 0.00 C ATOM 701 O GLU A 45 -2.697 -6.165 -1.278 1.00 0.00 O ATOM 702 CB GLU A 45 0.080 -7.506 -0.638 1.00 0.00 C ATOM 703 CG GLU A 45 0.574 -8.003 -1.986 1.00 0.00 C ATOM 704 CD GLU A 45 0.958 -9.470 -1.963 1.00 0.00 C ATOM 705 OE1 GLU A 45 0.066 -10.320 -2.169 1.00 0.00 O ATOM 706 OE2 GLU A 45 2.149 -9.769 -1.741 1.00 0.00 O ATOM 0 H GLU A 45 -1.413 -6.254 1.160 1.00 0.00 H new ATOM 0 HA GLU A 45 0.444 -5.417 -0.987 1.00 0.00 H new ATOM 0 HB2 GLU A 45 0.878 -7.618 0.096 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -0.747 -8.136 -0.309 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -0.204 -7.847 -2.734 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.436 -7.411 -2.294 1.00 0.00 H new ATOM 713 N GLY A 46 -1.253 -5.417 -2.836 1.00 0.00 N ATOM 714 CA GLY A 46 -2.297 -5.219 -3.828 1.00 0.00 C ATOM 715 C GLY A 46 -1.796 -5.387 -5.250 1.00 0.00 C ATOM 716 O GLY A 46 -0.663 -5.816 -5.470 1.00 0.00 O ATOM 0 H GLY A 46 -0.312 -5.176 -3.149 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.104 -5.928 -3.646 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.718 -4.220 -3.711 1.00 0.00 H new ATOM 720 N THR A 47 -2.646 -5.050 -6.217 1.00 0.00 N ATOM 721 CA THR A 47 -2.290 -5.164 -7.627 1.00 0.00 C ATOM 722 C THR A 47 -2.620 -3.880 -8.385 1.00 0.00 C ATOM 723 O THR A 47 -3.575 -3.178 -8.052 1.00 0.00 O ATOM 724 CB THR A 47 -3.019 -6.348 -8.295 1.00 0.00 C ATOM 725 OG1 THR A 47 -2.693 -7.568 -7.618 1.00 0.00 O ATOM 726 CG2 THR A 47 -2.641 -6.466 -9.766 1.00 0.00 C ATOM 0 H THR A 47 -3.587 -4.695 -6.048 1.00 0.00 H new ATOM 0 HA THR A 47 -1.215 -5.339 -7.670 1.00 0.00 H new ATOM 0 HB THR A 47 -4.091 -6.165 -8.227 1.00 0.00 H new ATOM 0 HG1 THR A 47 -3.161 -8.315 -8.047 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.170 -7.309 -10.211 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.916 -5.549 -10.287 1.00 0.00 H new ATOM 0 HG23 THR A 47 -1.566 -6.625 -9.854 1.00 0.00 H new ATOM 734 N LEU A 48 -1.819 -3.583 -9.404 1.00 0.00 N ATOM 735 CA LEU A 48 -2.019 -2.390 -10.220 1.00 0.00 C ATOM 736 C LEU A 48 -1.524 -2.631 -11.643 1.00 0.00 C ATOM 737 O LEU A 48 -0.769 -3.572 -11.895 1.00 0.00 O ATOM 738 CB LEU A 48 -1.290 -1.193 -9.599 1.00 0.00 C ATOM 739 CG LEU A 48 -1.552 0.158 -10.274 1.00 0.00 C ATOM 740 CD1 LEU A 48 -3.023 0.531 -10.173 1.00 0.00 C ATOM 741 CD2 LEU A 48 -0.684 1.240 -9.650 1.00 0.00 C ATOM 0 H LEU A 48 -1.022 -4.155 -9.685 1.00 0.00 H new ATOM 0 HA LEU A 48 -3.086 -2.168 -10.256 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.578 -1.118 -8.550 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.218 -1.390 -9.622 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.292 0.071 -11.329 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.189 1.493 -10.658 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -3.626 -0.232 -10.665 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.310 0.600 -9.124 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -0.882 2.193 -10.140 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -0.914 1.324 -8.588 1.00 0.00 H new ATOM 0 HD23 LEU A 48 0.367 0.980 -9.774 1.00 0.00 H new ATOM 753 N ASN A 49 -1.958 -1.784 -12.571 1.00 0.00 N ATOM 754 CA ASN A 49 -1.566 -1.911 -13.972 1.00 0.00 C ATOM 755 C ASN A 49 -0.047 -1.900 -14.133 1.00 0.00 C ATOM 756 O ASN A 49 0.603 -0.869 -13.956 1.00 0.00 O ATOM 757 CB ASN A 49 -2.188 -0.786 -14.802 1.00 0.00 C ATOM 758 CG ASN A 49 -1.896 0.588 -14.231 1.00 0.00 C ATOM 759 OD1 ASN A 49 -0.907 1.227 -14.592 1.00 0.00 O ATOM 760 ND2 ASN A 49 -2.757 1.050 -13.333 1.00 0.00 N ATOM 0 H ASN A 49 -2.582 -1.001 -12.378 1.00 0.00 H new ATOM 0 HA ASN A 49 -1.936 -2.871 -14.333 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.809 -0.840 -15.822 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -3.267 -0.932 -14.855 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -2.612 1.968 -12.913 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -3.563 0.487 -13.063 1.00 0.00 H new ATOM 767 N GLY A 50 0.512 -3.062 -14.463 1.00 0.00 N ATOM 768 CA GLY A 50 1.948 -3.176 -14.657 1.00 0.00 C ATOM 769 C GLY A 50 2.739 -3.029 -13.371 1.00 0.00 C ATOM 770 O GLY A 50 3.969 -3.085 -13.385 1.00 0.00 O ATOM 0 H GLY A 50 -0.006 -3.930 -14.600 1.00 0.00 H new ATOM 0 HA2 GLY A 50 2.172 -4.144 -15.105 1.00 0.00 H new ATOM 0 HA3 GLY A 50 2.274 -2.414 -15.365 1.00 0.00 H new ATOM 774 N ARG A 51 2.038 -2.843 -12.258 1.00 0.00 N ATOM 775 CA ARG A 51 2.691 -2.687 -10.964 1.00 0.00 C ATOM 776 C ARG A 51 2.042 -3.581 -9.915 1.00 0.00 C ATOM 777 O ARG A 51 0.871 -3.413 -9.579 1.00 0.00 O ATOM 778 CB ARG A 51 2.636 -1.227 -10.516 1.00 0.00 C ATOM 779 CG ARG A 51 3.347 -0.275 -11.465 1.00 0.00 C ATOM 780 CD ARG A 51 3.183 1.172 -11.033 1.00 0.00 C ATOM 781 NE ARG A 51 3.829 2.097 -11.960 1.00 0.00 N ATOM 782 CZ ARG A 51 3.685 3.418 -11.907 1.00 0.00 C ATOM 783 NH1 ARG A 51 2.914 3.968 -10.980 1.00 0.00 N ATOM 784 NH2 ARG A 51 4.313 4.191 -12.783 1.00 0.00 N ATOM 0 H ARG A 51 1.020 -2.797 -12.226 1.00 0.00 H new ATOM 0 HA ARG A 51 3.733 -2.987 -11.072 1.00 0.00 H new ATOM 0 HB2 ARG A 51 1.594 -0.923 -10.422 1.00 0.00 H new ATOM 0 HB3 ARG A 51 3.083 -1.142 -9.526 1.00 0.00 H new ATOM 0 HG2 ARG A 51 4.407 -0.525 -11.506 1.00 0.00 H new ATOM 0 HG3 ARG A 51 2.951 -0.402 -12.473 1.00 0.00 H new ATOM 0 HD2 ARG A 51 2.122 1.411 -10.963 1.00 0.00 H new ATOM 0 HD3 ARG A 51 3.606 1.303 -10.037 1.00 0.00 H new ATOM 0 HE ARG A 51 4.425 1.707 -12.690 1.00 0.00 H new ATOM 0 HH11 ARG A 51 2.429 3.378 -10.304 1.00 0.00 H new ATOM 0 HH12 ARG A 51 2.806 4.982 -10.942 1.00 0.00 H new ATOM 0 HH21 ARG A 51 4.907 3.772 -13.499 1.00 0.00 H new ATOM 0 HH22 ARG A 51 4.202 5.204 -12.741 1.00 0.00 H new ATOM 798 N THR A 52 2.813 -4.533 -9.398 1.00 0.00 N ATOM 799 CA THR A 52 2.313 -5.457 -8.388 1.00 0.00 C ATOM 800 C THR A 52 3.331 -5.649 -7.267 1.00 0.00 C ATOM 801 O THR A 52 4.538 -5.678 -7.509 1.00 0.00 O ATOM 802 CB THR A 52 1.978 -6.828 -9.004 1.00 0.00 C ATOM 803 OG1 THR A 52 1.099 -6.661 -10.123 1.00 0.00 O ATOM 804 CG2 THR A 52 1.326 -7.740 -7.975 1.00 0.00 C ATOM 0 H THR A 52 3.786 -4.684 -9.663 1.00 0.00 H new ATOM 0 HA THR A 52 1.404 -5.019 -7.977 1.00 0.00 H new ATOM 0 HB THR A 52 2.908 -7.288 -9.337 1.00 0.00 H new ATOM 0 HG1 THR A 52 0.892 -7.537 -10.510 1.00 0.00 H new ATOM 0 HG21 THR A 52 1.099 -8.702 -8.434 1.00 0.00 H new ATOM 0 HG22 THR A 52 2.007 -7.889 -7.137 1.00 0.00 H new ATOM 0 HG23 THR A 52 0.404 -7.283 -7.616 1.00 0.00 H new ATOM 812 N GLY A 53 2.833 -5.781 -6.041 1.00 0.00 N ATOM 813 CA GLY A 53 3.708 -5.969 -4.898 1.00 0.00 C ATOM 814 C GLY A 53 3.153 -5.341 -3.635 1.00 0.00 C ATOM 815 O GLY A 53 1.974 -4.992 -3.574 1.00 0.00 O ATOM 0 H GLY A 53 1.838 -5.761 -5.819 1.00 0.00 H new ATOM 0 HA2 GLY A 53 3.861 -7.035 -4.733 1.00 0.00 H new ATOM 0 HA3 GLY A 53 4.684 -5.537 -5.117 1.00 0.00 H new ATOM 819 N TRP A 54 4.005 -5.197 -2.625 1.00 0.00 N ATOM 820 CA TRP A 54 3.596 -4.610 -1.354 1.00 0.00 C ATOM 821 C TRP A 54 3.595 -3.084 -1.420 1.00 0.00 C ATOM 822 O TRP A 54 4.333 -2.485 -2.204 1.00 0.00 O ATOM 823 CB TRP A 54 4.526 -5.081 -0.233 1.00 0.00 C ATOM 824 CG TRP A 54 4.425 -6.549 0.044 1.00 0.00 C ATOM 825 CD1 TRP A 54 5.121 -7.550 -0.572 1.00 0.00 C ATOM 826 CD2 TRP A 54 3.578 -7.183 1.009 1.00 0.00 C ATOM 827 NE1 TRP A 54 4.759 -8.768 -0.048 1.00 0.00 N ATOM 828 CE2 TRP A 54 3.813 -8.569 0.923 1.00 0.00 C ATOM 829 CE3 TRP A 54 2.644 -6.715 1.937 1.00 0.00 C ATOM 830 CZ2 TRP A 54 3.149 -9.488 1.733 1.00 0.00 C ATOM 831 CZ3 TRP A 54 1.985 -7.628 2.739 1.00 0.00 C ATOM 832 CH2 TRP A 54 2.239 -9.001 2.631 1.00 0.00 C ATOM 0 H TRP A 54 4.984 -5.479 -2.662 1.00 0.00 H new ATOM 0 HA TRP A 54 2.579 -4.941 -1.145 1.00 0.00 H new ATOM 0 HB2 TRP A 54 5.555 -4.839 -0.498 1.00 0.00 H new ATOM 0 HB3 TRP A 54 4.293 -4.530 0.678 1.00 0.00 H new ATOM 0 HD1 TRP A 54 5.849 -7.405 -1.356 1.00 0.00 H new ATOM 0 HE1 TRP A 54 5.133 -9.672 -0.335 1.00 0.00 H new ATOM 0 HE3 TRP A 54 2.440 -5.658 2.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.346 -10.547 1.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 1.262 -7.277 3.461 1.00 0.00 H new ATOM 0 HH2 TRP A 54 1.706 -9.689 3.270 1.00 0.00 H new ATOM 843 N PHE A 55 2.757 -2.466 -0.593 1.00 0.00 N ATOM 844 CA PHE A 55 2.658 -1.011 -0.541 1.00 0.00 C ATOM 845 C PHE A 55 2.237 -0.556 0.858 1.00 0.00 C ATOM 846 O PHE A 55 1.483 -1.252 1.538 1.00 0.00 O ATOM 847 CB PHE A 55 1.668 -0.497 -1.590 1.00 0.00 C ATOM 848 CG PHE A 55 0.242 -0.893 -1.332 1.00 0.00 C ATOM 849 CD1 PHE A 55 -0.243 -2.115 -1.765 1.00 0.00 C ATOM 850 CD2 PHE A 55 -0.613 -0.038 -0.656 1.00 0.00 C ATOM 851 CE1 PHE A 55 -1.556 -2.478 -1.527 1.00 0.00 C ATOM 852 CE2 PHE A 55 -1.925 -0.395 -0.415 1.00 0.00 C ATOM 853 CZ PHE A 55 -2.397 -1.616 -0.851 1.00 0.00 C ATOM 0 H PHE A 55 2.135 -2.952 0.052 1.00 0.00 H new ATOM 0 HA PHE A 55 3.640 -0.593 -0.764 1.00 0.00 H new ATOM 0 HB2 PHE A 55 1.730 0.590 -1.631 1.00 0.00 H new ATOM 0 HB3 PHE A 55 1.966 -0.871 -2.570 1.00 0.00 H new ATOM 0 HD1 PHE A 55 0.411 -2.792 -2.294 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -0.249 0.919 -0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -1.923 -3.434 -1.869 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -2.581 0.281 0.114 1.00 0.00 H new ATOM 0 HZ PHE A 55 -3.423 -1.897 -0.664 1.00 0.00 H new ATOM 863 N PRO A 56 2.723 0.616 1.310 1.00 0.00 N ATOM 864 CA PRO A 56 2.396 1.146 2.641 1.00 0.00 C ATOM 865 C PRO A 56 0.894 1.236 2.884 1.00 0.00 C ATOM 866 O PRO A 56 0.108 1.331 1.943 1.00 0.00 O ATOM 867 CB PRO A 56 3.020 2.544 2.636 1.00 0.00 C ATOM 868 CG PRO A 56 4.106 2.474 1.621 1.00 0.00 C ATOM 869 CD PRO A 56 3.622 1.520 0.566 1.00 0.00 C ATOM 0 HA PRO A 56 2.772 0.499 3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 56 2.284 3.304 2.375 1.00 0.00 H new ATOM 0 HB3 PRO A 56 3.413 2.805 3.618 1.00 0.00 H new ATOM 0 HG2 PRO A 56 4.307 3.457 1.196 1.00 0.00 H new ATOM 0 HG3 PRO A 56 5.036 2.123 2.068 1.00 0.00 H new ATOM 0 HD2 PRO A 56 3.096 2.040 -0.235 1.00 0.00 H new ATOM 0 HD3 PRO A 56 4.447 0.977 0.106 1.00 0.00 H new ATOM 877 N SER A 57 0.506 1.205 4.155 1.00 0.00 N ATOM 878 CA SER A 57 -0.900 1.290 4.533 1.00 0.00 C ATOM 879 C SER A 57 -1.185 2.612 5.237 1.00 0.00 C ATOM 880 O SER A 57 -2.301 3.129 5.182 1.00 0.00 O ATOM 881 CB SER A 57 -1.283 0.125 5.444 1.00 0.00 C ATOM 882 OG SER A 57 -2.632 0.226 5.861 1.00 0.00 O ATOM 0 H SER A 57 1.148 1.121 4.943 1.00 0.00 H new ATOM 0 HA SER A 57 -1.499 1.237 3.624 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.132 -0.817 4.918 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.630 0.111 6.316 1.00 0.00 H new ATOM 0 HG SER A 57 -3.153 -0.501 5.461 1.00 0.00 H new ATOM 888 N ASN A 58 -0.167 3.151 5.900 1.00 0.00 N ATOM 889 CA ASN A 58 -0.300 4.418 6.608 1.00 0.00 C ATOM 890 C ASN A 58 -0.095 5.581 5.645 1.00 0.00 C ATOM 891 O ASN A 58 -0.420 6.728 5.954 1.00 0.00 O ATOM 892 CB ASN A 58 0.710 4.496 7.755 1.00 0.00 C ATOM 893 CG ASN A 58 0.613 5.798 8.527 1.00 0.00 C ATOM 894 OD1 ASN A 58 -0.145 5.908 9.491 1.00 0.00 O ATOM 895 ND2 ASN A 58 1.384 6.794 8.105 1.00 0.00 N ATOM 0 H ASN A 58 0.760 2.729 5.961 1.00 0.00 H new ATOM 0 HA ASN A 58 -1.305 4.481 7.026 1.00 0.00 H new ATOM 0 HB2 ASN A 58 0.547 3.661 8.436 1.00 0.00 H new ATOM 0 HB3 ASN A 58 1.718 4.389 7.355 1.00 0.00 H new ATOM 0 HD21 ASN A 58 1.363 7.694 8.585 1.00 0.00 H new ATOM 0 HD22 ASN A 58 1.998 6.659 7.301 1.00 0.00 H new ATOM 902 N TYR A 59 0.445 5.269 4.471 1.00 0.00 N ATOM 903 CA TYR A 59 0.691 6.274 3.443 1.00 0.00 C ATOM 904 C TYR A 59 -0.494 6.340 2.485 1.00 0.00 C ATOM 905 O TYR A 59 -0.579 7.231 1.639 1.00 0.00 O ATOM 906 CB TYR A 59 1.972 5.936 2.675 1.00 0.00 C ATOM 907 CG TYR A 59 2.935 7.096 2.543 1.00 0.00 C ATOM 908 CD1 TYR A 59 3.346 7.819 3.656 1.00 0.00 C ATOM 909 CD2 TYR A 59 3.440 7.462 1.301 1.00 0.00 C ATOM 910 CE1 TYR A 59 4.232 8.872 3.537 1.00 0.00 C ATOM 911 CE2 TYR A 59 4.327 8.514 1.173 1.00 0.00 C ATOM 912 CZ TYR A 59 4.718 9.217 2.293 1.00 0.00 C ATOM 913 OH TYR A 59 5.602 10.264 2.169 1.00 0.00 O ATOM 0 H TYR A 59 0.722 4.323 4.207 1.00 0.00 H new ATOM 0 HA TYR A 59 0.813 7.247 3.920 1.00 0.00 H new ATOM 0 HB2 TYR A 59 2.478 5.112 3.178 1.00 0.00 H new ATOM 0 HB3 TYR A 59 1.704 5.584 1.679 1.00 0.00 H new ATOM 0 HD1 TYR A 59 2.966 7.553 4.631 1.00 0.00 H new ATOM 0 HD2 TYR A 59 3.134 6.915 0.421 1.00 0.00 H new ATOM 0 HE1 TYR A 59 4.542 9.422 4.413 1.00 0.00 H new ATOM 0 HE2 TYR A 59 4.712 8.784 0.201 1.00 0.00 H new ATOM 0 HH TYR A 59 5.848 10.375 1.227 1.00 0.00 H new ATOM 923 N VAL A 60 -1.404 5.381 2.632 1.00 0.00 N ATOM 924 CA VAL A 60 -2.597 5.307 1.797 1.00 0.00 C ATOM 925 C VAL A 60 -3.856 5.284 2.660 1.00 0.00 C ATOM 926 O VAL A 60 -3.782 5.064 3.870 1.00 0.00 O ATOM 927 CB VAL A 60 -2.573 4.054 0.900 1.00 0.00 C ATOM 928 CG1 VAL A 60 -1.419 4.129 -0.088 1.00 0.00 C ATOM 929 CG2 VAL A 60 -2.474 2.792 1.744 1.00 0.00 C ATOM 0 H VAL A 60 -1.336 4.639 3.328 1.00 0.00 H new ATOM 0 HA VAL A 60 -2.607 6.194 1.163 1.00 0.00 H new ATOM 0 HB VAL A 60 -3.506 4.016 0.338 1.00 0.00 H new ATOM 0 HG11 VAL A 60 -1.417 3.236 -0.713 1.00 0.00 H new ATOM 0 HG12 VAL A 60 -1.535 5.012 -0.716 1.00 0.00 H new ATOM 0 HG13 VAL A 60 -0.477 4.192 0.457 1.00 0.00 H new ATOM 0 HG21 VAL A 60 -2.458 1.919 1.092 1.00 0.00 H new ATOM 0 HG22 VAL A 60 -1.558 2.820 2.335 1.00 0.00 H new ATOM 0 HG23 VAL A 60 -3.334 2.732 2.411 1.00 0.00 H new ATOM 939 N ARG A 61 -5.010 5.511 2.039 1.00 0.00 N ATOM 940 CA ARG A 61 -6.277 5.513 2.767 1.00 0.00 C ATOM 941 C ARG A 61 -7.370 4.807 1.973 1.00 0.00 C ATOM 942 O ARG A 61 -7.482 4.979 0.759 1.00 0.00 O ATOM 943 CB ARG A 61 -6.708 6.947 3.082 1.00 0.00 C ATOM 944 CG ARG A 61 -7.005 7.781 1.847 1.00 0.00 C ATOM 945 CD ARG A 61 -7.439 9.190 2.217 1.00 0.00 C ATOM 946 NE ARG A 61 -7.791 9.977 1.038 1.00 0.00 N ATOM 947 CZ ARG A 61 -8.406 11.154 1.093 1.00 0.00 C ATOM 948 NH1 ARG A 61 -8.732 11.685 2.264 1.00 0.00 N ATOM 949 NH2 ARG A 61 -8.696 11.803 -0.028 1.00 0.00 N ATOM 0 H ARG A 61 -5.095 5.695 1.039 1.00 0.00 H new ATOM 0 HA ARG A 61 -6.126 4.971 3.700 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -7.596 6.920 3.713 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -5.922 7.435 3.659 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -6.118 7.827 1.216 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -7.788 7.300 1.262 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.295 9.142 2.890 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -6.635 9.687 2.759 1.00 0.00 H new ATOM 0 HE ARG A 61 -7.551 9.602 0.120 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -8.511 11.190 3.128 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.204 12.589 2.301 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.447 11.398 -0.931 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -9.168 12.706 0.013 1.00 0.00 H new ATOM 963 N GLU A 62 -8.171 4.007 2.672 1.00 0.00 N ATOM 964 CA GLU A 62 -9.262 3.270 2.043 1.00 0.00 C ATOM 965 C GLU A 62 -10.198 4.206 1.289 1.00 0.00 C ATOM 966 O GLU A 62 -10.837 5.075 1.883 1.00 0.00 O ATOM 967 CB GLU A 62 -10.043 2.485 3.094 1.00 0.00 C ATOM 968 CG GLU A 62 -9.245 1.357 3.722 1.00 0.00 C ATOM 969 CD GLU A 62 -9.938 0.748 4.925 1.00 0.00 C ATOM 970 OE1 GLU A 62 -9.749 1.267 6.045 1.00 0.00 O ATOM 971 OE2 GLU A 62 -10.671 -0.247 4.748 1.00 0.00 O ATOM 0 H GLU A 62 -8.084 3.853 3.677 1.00 0.00 H new ATOM 0 HA GLU A 62 -8.827 2.574 1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 62 -10.370 3.168 3.878 1.00 0.00 H new ATOM 0 HB3 GLU A 62 -10.941 2.072 2.635 1.00 0.00 H new ATOM 0 HG2 GLU A 62 -9.072 0.581 2.976 1.00 0.00 H new ATOM 0 HG3 GLU A 62 -8.267 1.733 4.023 1.00 0.00 H new ATOM 978 N VAL A 63 -10.272 4.022 -0.024 1.00 0.00 N ATOM 979 CA VAL A 63 -11.132 4.844 -0.868 1.00 0.00 C ATOM 980 C VAL A 63 -12.404 4.092 -1.246 1.00 0.00 C ATOM 981 O VAL A 63 -12.372 2.888 -1.501 1.00 0.00 O ATOM 982 CB VAL A 63 -10.404 5.289 -2.152 1.00 0.00 C ATOM 983 CG1 VAL A 63 -9.982 4.085 -2.977 1.00 0.00 C ATOM 984 CG2 VAL A 63 -11.281 6.226 -2.971 1.00 0.00 C ATOM 0 H VAL A 63 -9.745 3.309 -0.529 1.00 0.00 H new ATOM 0 HA VAL A 63 -11.395 5.729 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 63 -9.505 5.833 -1.862 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -9.470 4.423 -3.878 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -9.309 3.460 -2.390 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -10.864 3.508 -3.255 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -10.748 6.528 -3.873 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -12.202 5.713 -3.248 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -11.522 7.109 -2.379 1.00 0.00 H new