USER MOD reduce.3.24.130724 H: found=0, std=0, add=407, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 400 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 37 CYS SG : rot -147:sc= 0.455 USER MOD Set 1.2: A 39 MET CE :methyl -127:sc= -0.267 (180deg=-1) USER MOD Set 1.3: A 40 CYS SG : rot 136:sc= 0.651 USER MOD Set 1.4: A 56 HIS : no HE2:sc= 0.263 K(o=1.1,f=0.47) USER MOD Set 2.1: A 10 CYS SG : rot -66:sc= -9.3! USER MOD Set 2.2: A 13 CYS SG : rot -120:sc= -0.32 USER MOD Set 2.3: A 29 HIS :FLIP no HD1:sc= -8.2! C(o=-28!,f=-18!) USER MOD Set 2.4: A 33 HIS : no HD1:sc= -0.128 K(o=-18,f=-22) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.000851) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 TYR OH : rot -153:sc= 0.658 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 111:sc= 1.28 USER MOD Single : A 35 LYS NZ :NH3+ -144:sc= 1.3 (180deg=0.541) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 GLN :FLIP amide:sc= 0 F(o=-1.4!,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 GLN :FLIP amide:sc= -0.629 F(o=-1.5,f=-0.63) USER MOD Single : A 51 GLN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.432 F(o=-1,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 86 N HIS A 7 19.311 2.220 -2.220 1.00 0.00 N ATOM 87 CA HIS A 7 18.662 1.224 -3.023 1.00 0.00 C ATOM 88 C HIS A 7 17.608 0.459 -2.286 1.00 0.00 C ATOM 89 O HIS A 7 16.709 -0.130 -2.884 1.00 0.00 O ATOM 90 CB HIS A 7 19.655 0.260 -3.670 1.00 0.00 C ATOM 91 CG HIS A 7 20.721 0.898 -4.506 1.00 0.00 C ATOM 92 ND1 HIS A 7 20.538 1.340 -5.796 1.00 0.00 N ATOM 93 CD2 HIS A 7 22.015 1.161 -4.200 1.00 0.00 C ATOM 94 CE1 HIS A 7 21.694 1.843 -6.225 1.00 0.00 C ATOM 95 NE2 HIS A 7 22.629 1.759 -5.291 1.00 0.00 N ATOM 0 HA HIS A 7 18.162 1.786 -3.812 1.00 0.00 H new ATOM 0 HB2 HIS A 7 20.135 -0.322 -2.883 1.00 0.00 H new ATOM 0 HB3 HIS A 7 19.100 -0.442 -4.293 1.00 0.00 H new ATOM 0 HD2 HIS A 7 22.492 0.940 -3.257 1.00 0.00 H new ATOM 0 HE1 HIS A 7 21.849 2.265 -7.207 1.00 0.00 H new ATOM 0 HE2 HIS A 7 23.598 2.069 -5.359 1.00 0.00 H new ATOM 103 N LYS A 8 17.714 0.440 -1.035 1.00 0.00 N ATOM 104 CA LYS A 8 16.800 -0.298 -0.229 1.00 0.00 C ATOM 105 C LYS A 8 16.005 0.686 0.578 1.00 0.00 C ATOM 106 O LYS A 8 16.319 0.978 1.723 1.00 0.00 O ATOM 107 CB LYS A 8 17.571 -1.278 0.667 1.00 0.00 C ATOM 108 CG LYS A 8 17.116 -2.739 0.582 1.00 0.00 C ATOM 109 CD LYS A 8 17.237 -3.314 -0.834 1.00 0.00 C ATOM 110 CE LYS A 8 18.663 -3.216 -1.392 1.00 0.00 C ATOM 111 NZ LYS A 8 18.768 -3.804 -2.745 1.00 0.00 N1+ ATOM 0 H LYS A 8 18.438 0.934 -0.513 1.00 0.00 H new ATOM 0 HA LYS A 8 16.121 -0.890 -0.843 1.00 0.00 H new ATOM 0 HB2 LYS A 8 18.628 -1.228 0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 8 17.482 -0.946 1.701 1.00 0.00 H new ATOM 0 HG2 LYS A 8 17.713 -3.342 1.267 1.00 0.00 H new ATOM 0 HG3 LYS A 8 16.080 -2.813 0.912 1.00 0.00 H new ATOM 0 HD2 LYS A 8 16.925 -4.358 -0.826 1.00 0.00 H new ATOM 0 HD3 LYS A 8 16.554 -2.783 -1.497 1.00 0.00 H new ATOM 0 HE2 LYS A 8 18.968 -2.170 -1.426 1.00 0.00 H new ATOM 0 HE3 LYS A 8 19.352 -3.727 -0.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 19.747 -3.718 -3.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 18.501 -4.809 -2.709 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 18.130 -3.300 -3.393 1.00 0.00 H new ATOM 125 N LYS A 9 15.038 1.282 -0.061 1.00 0.00 N ATOM 126 CA LYS A 9 14.252 2.307 0.570 1.00 0.00 C ATOM 127 C LYS A 9 12.805 2.032 0.284 1.00 0.00 C ATOM 128 O LYS A 9 12.500 1.537 -0.789 1.00 0.00 O ATOM 129 CB LYS A 9 14.549 3.714 -0.019 1.00 0.00 C ATOM 130 CG LYS A 9 15.936 3.940 -0.643 1.00 0.00 C ATOM 131 CD LYS A 9 17.096 3.888 0.341 1.00 0.00 C ATOM 132 CE LYS A 9 17.019 4.975 1.386 1.00 0.00 C ATOM 133 NZ LYS A 9 18.256 5.035 2.190 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.773 1.075 -1.024 1.00 0.00 H new ATOM 0 HA LYS A 9 14.491 2.297 1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 9 13.798 3.926 -0.780 1.00 0.00 H new ATOM 0 HB3 LYS A 9 14.413 4.448 0.776 1.00 0.00 H new ATOM 0 HG2 LYS A 9 16.099 3.187 -1.414 1.00 0.00 H new ATOM 0 HG3 LYS A 9 15.942 4.911 -1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 9 17.107 2.916 0.833 1.00 0.00 H new ATOM 0 HD3 LYS A 9 18.035 3.979 -0.205 1.00 0.00 H new ATOM 0 HE2 LYS A 9 16.851 5.937 0.902 1.00 0.00 H new ATOM 0 HE3 LYS A 9 16.166 4.794 2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 18.166 5.780 2.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 18.411 4.119 2.657 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 19.063 5.249 1.570 1.00 0.00 H new ATOM 147 N CYS A 10 11.950 2.331 1.250 1.00 0.00 N ATOM 148 CA CYS A 10 10.491 2.375 1.107 1.00 0.00 C ATOM 149 C CYS A 10 10.297 3.305 -0.150 1.00 0.00 C ATOM 150 O CYS A 10 10.492 4.513 -0.048 1.00 0.00 O ATOM 151 CB CYS A 10 9.987 3.113 2.409 1.00 0.00 C ATOM 152 SG CYS A 10 8.622 2.435 3.498 1.00 0.00 S ATOM 0 H CYS A 10 12.259 2.560 2.195 1.00 0.00 H new ATOM 0 HA CYS A 10 9.978 1.420 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 10 10.859 3.242 3.050 1.00 0.00 H new ATOM 0 HB3 CYS A 10 9.670 4.108 2.098 1.00 0.00 H new ATOM 0 HG CYS A 10 7.499 2.448 2.844 1.00 0.00 H new ATOM 157 N PRO A 11 9.966 2.761 -1.340 1.00 0.00 N ATOM 158 CA PRO A 11 10.055 3.529 -2.598 1.00 0.00 C ATOM 159 C PRO A 11 9.064 4.664 -2.693 1.00 0.00 C ATOM 160 O PRO A 11 9.327 5.698 -3.298 1.00 0.00 O ATOM 161 CB PRO A 11 9.814 2.495 -3.700 1.00 0.00 C ATOM 162 CG PRO A 11 9.174 1.322 -3.038 1.00 0.00 C ATOM 163 CD PRO A 11 9.468 1.392 -1.555 1.00 0.00 C ATOM 0 HA PRO A 11 11.024 4.021 -2.674 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.170 2.901 -4.480 1.00 0.00 H new ATOM 0 HB3 PRO A 11 10.751 2.209 -4.177 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.098 1.329 -3.212 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.559 0.393 -3.458 1.00 0.00 H new ATOM 0 HD2 PRO A 11 8.573 1.198 -0.964 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.210 0.649 -1.262 1.00 0.00 H new ATOM 171 N LEU A 12 7.945 4.475 -2.080 1.00 0.00 N ATOM 172 CA LEU A 12 6.886 5.455 -2.107 1.00 0.00 C ATOM 173 C LEU A 12 6.891 6.184 -0.800 1.00 0.00 C ATOM 174 O LEU A 12 6.380 7.286 -0.652 1.00 0.00 O ATOM 175 CB LEU A 12 5.527 4.730 -2.158 1.00 0.00 C ATOM 176 CG LEU A 12 5.339 3.569 -3.120 1.00 0.00 C ATOM 177 CD1 LEU A 12 6.008 3.761 -4.477 1.00 0.00 C ATOM 178 CD2 LEU A 12 5.609 2.214 -2.469 1.00 0.00 C ATOM 0 H LEU A 12 7.727 3.637 -1.541 1.00 0.00 H new ATOM 0 HA LEU A 12 7.030 6.115 -2.963 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.314 4.362 -1.154 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.767 5.475 -2.392 1.00 0.00 H new ATOM 0 HG LEU A 12 4.277 3.565 -3.364 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.824 2.886 -5.101 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.597 4.646 -4.963 1.00 0.00 H new ATOM 0 HD13 LEU A 12 7.082 3.888 -4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.459 1.422 -3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.636 2.183 -2.106 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.924 2.069 -1.633 1.00 0.00 H new ATOM 190 N CYS A 13 7.524 5.559 0.111 1.00 0.00 N ATOM 191 CA CYS A 13 7.290 5.790 1.473 1.00 0.00 C ATOM 192 C CYS A 13 8.510 6.237 2.348 1.00 0.00 C ATOM 193 O CYS A 13 8.395 6.358 3.565 1.00 0.00 O ATOM 194 CB CYS A 13 6.680 4.502 1.878 1.00 0.00 C ATOM 195 SG CYS A 13 7.083 3.092 0.691 1.00 0.00 S ATOM 0 H CYS A 13 8.237 4.855 -0.077 1.00 0.00 H new ATOM 0 HA CYS A 13 6.664 6.667 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 13 7.028 4.239 2.877 1.00 0.00 H new ATOM 0 HB3 CYS A 13 5.598 4.621 1.938 1.00 0.00 H new ATOM 0 HG CYS A 13 5.981 2.613 0.196 1.00 0.00 H new ATOM 200 N GLU A 14 9.642 6.384 1.725 1.00 0.00 N ATOM 201 CA GLU A 14 10.887 7.019 2.292 1.00 0.00 C ATOM 202 C GLU A 14 11.640 6.347 3.497 1.00 0.00 C ATOM 203 O GLU A 14 12.744 6.788 3.842 1.00 0.00 O ATOM 204 CB GLU A 14 10.717 8.520 2.480 1.00 0.00 C ATOM 205 CG GLU A 14 10.504 9.236 1.161 1.00 0.00 C ATOM 206 CD GLU A 14 11.572 8.857 0.163 1.00 0.00 C ATOM 207 OE1 GLU A 14 12.759 9.008 0.471 1.00 0.00 O ATOM 208 OE2 GLU A 14 11.240 8.388 -0.941 1.00 0.00 O1- ATOM 0 H GLU A 14 9.772 6.065 0.765 1.00 0.00 H new ATOM 0 HA GLU A 14 11.598 6.806 1.494 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.868 8.709 3.137 1.00 0.00 H new ATOM 0 HB3 GLU A 14 11.599 8.926 2.975 1.00 0.00 H new ATOM 0 HG2 GLU A 14 9.522 8.985 0.761 1.00 0.00 H new ATOM 0 HG3 GLU A 14 10.517 10.314 1.322 1.00 0.00 H new ATOM 215 N LEU A 15 11.051 5.355 4.129 1.00 0.00 N ATOM 216 CA LEU A 15 11.738 4.491 5.142 1.00 0.00 C ATOM 217 C LEU A 15 12.945 3.801 4.487 1.00 0.00 C ATOM 218 O LEU A 15 12.986 3.655 3.275 1.00 0.00 O ATOM 219 CB LEU A 15 10.683 3.466 5.683 1.00 0.00 C ATOM 220 CG LEU A 15 11.117 2.207 6.448 1.00 0.00 C ATOM 221 CD1 LEU A 15 9.960 1.731 7.298 1.00 0.00 C ATOM 222 CD2 LEU A 15 11.421 1.094 5.449 1.00 0.00 C ATOM 0 H LEU A 15 10.076 5.100 3.973 1.00 0.00 H new ATOM 0 HA LEU A 15 12.121 5.073 5.980 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.008 4.019 6.337 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.096 3.132 4.828 1.00 0.00 H new ATOM 0 HG LEU A 15 11.991 2.438 7.057 1.00 0.00 H new ATOM 0 HD11 LEU A 15 10.255 0.837 7.847 1.00 0.00 H new ATOM 0 HD12 LEU A 15 9.680 2.514 8.003 1.00 0.00 H new ATOM 0 HD13 LEU A 15 9.109 1.499 6.657 1.00 0.00 H new ATOM 0 HD21 LEU A 15 11.730 0.197 5.986 1.00 0.00 H new ATOM 0 HD22 LEU A 15 10.528 0.877 4.863 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.223 1.412 4.783 1.00 0.00 H new ATOM 234 N MET A 16 13.911 3.388 5.249 1.00 0.00 N ATOM 235 CA MET A 16 15.056 2.741 4.643 1.00 0.00 C ATOM 236 C MET A 16 15.241 1.333 5.168 1.00 0.00 C ATOM 237 O MET A 16 14.855 1.024 6.296 1.00 0.00 O ATOM 238 CB MET A 16 16.336 3.574 4.786 1.00 0.00 C ATOM 239 CG MET A 16 16.942 3.631 6.177 1.00 0.00 C ATOM 240 SD MET A 16 18.468 4.589 6.200 1.00 0.00 S ATOM 241 CE MET A 16 18.927 4.436 7.924 1.00 0.00 C ATOM 0 H MET A 16 13.941 3.479 6.265 1.00 0.00 H new ATOM 0 HA MET A 16 14.850 2.666 3.575 1.00 0.00 H new ATOM 0 HB2 MET A 16 17.084 3.174 4.102 1.00 0.00 H new ATOM 0 HB3 MET A 16 16.121 4.593 4.463 1.00 0.00 H new ATOM 0 HG2 MET A 16 16.225 4.073 6.869 1.00 0.00 H new ATOM 0 HG3 MET A 16 17.142 2.619 6.529 1.00 0.00 H new ATOM 0 HE1 MET A 16 19.856 4.977 8.103 1.00 0.00 H new ATOM 0 HE2 MET A 16 18.138 4.854 8.549 1.00 0.00 H new ATOM 0 HE3 MET A 16 19.067 3.384 8.171 1.00 0.00 H new ATOM 251 N PHE A 17 15.808 0.494 4.344 1.00 0.00 N ATOM 252 CA PHE A 17 16.041 -0.893 4.659 1.00 0.00 C ATOM 253 C PHE A 17 17.520 -1.156 4.594 1.00 0.00 C ATOM 254 O PHE A 17 18.232 -0.439 3.897 1.00 0.00 O ATOM 255 CB PHE A 17 15.372 -1.791 3.610 1.00 0.00 C ATOM 256 CG PHE A 17 13.890 -1.761 3.591 1.00 0.00 C ATOM 257 CD1 PHE A 17 13.196 -0.817 2.847 1.00 0.00 C ATOM 258 CD2 PHE A 17 13.186 -2.695 4.306 1.00 0.00 C ATOM 259 CE1 PHE A 17 11.821 -0.826 2.829 1.00 0.00 C ATOM 260 CE2 PHE A 17 11.824 -2.705 4.293 1.00 0.00 C ATOM 261 CZ PHE A 17 11.148 -1.782 3.560 1.00 0.00 C ATOM 0 H PHE A 17 16.129 0.760 3.413 1.00 0.00 H new ATOM 0 HA PHE A 17 15.637 -1.105 5.649 1.00 0.00 H new ATOM 0 HB2 PHE A 17 15.736 -1.501 2.624 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.694 -2.818 3.779 1.00 0.00 H new ATOM 0 HD1 PHE A 17 13.737 -0.073 2.281 1.00 0.00 H new ATOM 0 HD2 PHE A 17 13.719 -3.433 4.888 1.00 0.00 H new ATOM 0 HE1 PHE A 17 11.276 -0.095 2.251 1.00 0.00 H new ATOM 0 HE2 PHE A 17 11.283 -3.445 4.864 1.00 0.00 H new ATOM 0 HZ PHE A 17 10.068 -1.797 3.550 1.00 0.00 H new ATOM 271 N PRO A 18 18.028 -2.152 5.316 1.00 0.00 N ATOM 272 CA PRO A 18 19.413 -2.540 5.184 1.00 0.00 C ATOM 273 C PRO A 18 19.623 -3.167 3.799 1.00 0.00 C ATOM 274 O PRO A 18 18.724 -3.835 3.282 1.00 0.00 O ATOM 275 CB PRO A 18 19.611 -3.614 6.270 1.00 0.00 C ATOM 276 CG PRO A 18 18.432 -3.491 7.165 1.00 0.00 C ATOM 277 CD PRO A 18 17.317 -2.959 6.320 1.00 0.00 C ATOM 0 HA PRO A 18 20.105 -1.705 5.290 1.00 0.00 H new ATOM 0 HB2 PRO A 18 19.669 -4.610 5.832 1.00 0.00 H new ATOM 0 HB3 PRO A 18 20.539 -3.452 6.818 1.00 0.00 H new ATOM 0 HG2 PRO A 18 18.167 -4.457 7.595 1.00 0.00 H new ATOM 0 HG3 PRO A 18 18.644 -2.820 7.997 1.00 0.00 H new ATOM 0 HD2 PRO A 18 16.740 -3.761 5.860 1.00 0.00 H new ATOM 0 HD3 PRO A 18 16.619 -2.358 6.902 1.00 0.00 H new ATOM 285 N PRO A 19 20.796 -2.985 3.182 1.00 0.00 N ATOM 286 CA PRO A 19 21.112 -3.560 1.857 1.00 0.00 C ATOM 287 C PRO A 19 21.087 -5.075 1.841 1.00 0.00 C ATOM 288 O PRO A 19 21.173 -5.692 0.790 1.00 0.00 O ATOM 289 CB PRO A 19 22.516 -3.050 1.551 1.00 0.00 C ATOM 290 CG PRO A 19 22.744 -1.910 2.483 1.00 0.00 C ATOM 291 CD PRO A 19 21.899 -2.166 3.695 1.00 0.00 C ATOM 0 HA PRO A 19 20.368 -3.262 1.119 1.00 0.00 H new ATOM 0 HB2 PRO A 19 23.259 -3.834 1.702 1.00 0.00 H new ATOM 0 HB3 PRO A 19 22.598 -2.729 0.513 1.00 0.00 H new ATOM 0 HG2 PRO A 19 23.797 -1.837 2.754 1.00 0.00 H new ATOM 0 HG3 PRO A 19 22.470 -0.966 2.013 1.00 0.00 H new ATOM 0 HD2 PRO A 19 22.459 -2.689 4.471 1.00 0.00 H new ATOM 0 HD3 PRO A 19 21.537 -1.237 4.135 1.00 0.00 H new ATOM 299 N ASN A 20 20.931 -5.661 2.983 1.00 0.00 N ATOM 300 CA ASN A 20 20.913 -7.086 3.084 1.00 0.00 C ATOM 301 C ASN A 20 19.478 -7.622 3.095 1.00 0.00 C ATOM 302 O ASN A 20 19.260 -8.831 3.190 1.00 0.00 O ATOM 303 CB ASN A 20 21.662 -7.564 4.327 1.00 0.00 C ATOM 304 CG ASN A 20 23.123 -7.146 4.361 1.00 0.00 C ATOM 305 OD1 ASN A 20 23.467 -6.067 4.868 1.00 0.00 O ATOM 306 ND2 ASN A 20 23.987 -7.970 3.827 1.00 0.00 N ATOM 0 H ASN A 20 20.813 -5.170 3.869 1.00 0.00 H new ATOM 0 HA ASN A 20 21.422 -7.479 2.204 1.00 0.00 H new ATOM 0 HB2 ASN A 20 21.162 -7.175 5.214 1.00 0.00 H new ATOM 0 HB3 ASN A 20 21.603 -8.651 4.380 1.00 0.00 H new ATOM 0 HD21 ASN A 20 24.979 -7.734 3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 20 23.669 -8.849 3.419 1.00 0.00 H new ATOM 313 N TYR A 21 18.504 -6.723 3.006 1.00 0.00 N ATOM 314 CA TYR A 21 17.138 -7.070 3.007 1.00 0.00 C ATOM 315 C TYR A 21 16.779 -7.741 1.707 1.00 0.00 C ATOM 316 O TYR A 21 17.395 -7.501 0.658 1.00 0.00 O ATOM 317 CB TYR A 21 16.332 -5.809 3.234 1.00 0.00 C ATOM 318 CG TYR A 21 14.869 -5.975 3.427 1.00 0.00 C ATOM 319 CD1 TYR A 21 14.389 -6.352 4.645 1.00 0.00 C ATOM 320 CD2 TYR A 21 13.978 -5.719 2.416 1.00 0.00 C ATOM 321 CE1 TYR A 21 13.034 -6.479 4.874 1.00 0.00 C ATOM 322 CE2 TYR A 21 12.621 -5.847 2.621 1.00 0.00 C ATOM 323 CZ TYR A 21 12.150 -6.227 3.855 1.00 0.00 C ATOM 324 OH TYR A 21 10.780 -6.330 4.078 1.00 0.00 O ATOM 0 H TYR A 21 18.674 -5.720 2.931 1.00 0.00 H new ATOM 0 HA TYR A 21 16.916 -7.779 3.805 1.00 0.00 H new ATOM 0 HB2 TYR A 21 16.735 -5.302 4.111 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.489 -5.147 2.382 1.00 0.00 H new ATOM 0 HD1 TYR A 21 15.083 -6.556 5.447 1.00 0.00 H new ATOM 0 HD2 TYR A 21 14.344 -5.413 1.447 1.00 0.00 H new ATOM 0 HE1 TYR A 21 12.672 -6.774 5.848 1.00 0.00 H new ATOM 0 HE2 TYR A 21 11.930 -5.649 1.815 1.00 0.00 H new ATOM 0 HH TYR A 21 10.328 -6.555 3.238 1.00 0.00 H new ATOM 334 N ASP A 22 15.803 -8.546 1.790 1.00 0.00 N ATOM 335 CA ASP A 22 15.360 -9.369 0.695 1.00 0.00 C ATOM 336 C ASP A 22 14.474 -8.583 -0.199 1.00 0.00 C ATOM 337 O ASP A 22 13.516 -7.955 0.247 1.00 0.00 O ATOM 338 CB ASP A 22 14.565 -10.550 1.184 1.00 0.00 C ATOM 339 CG ASP A 22 14.361 -11.592 0.120 1.00 0.00 C ATOM 340 OD1 ASP A 22 15.242 -12.432 -0.084 1.00 0.00 O1- ATOM 341 OD2 ASP A 22 13.311 -11.584 -0.538 1.00 0.00 O ATOM 0 H ASP A 22 15.256 -8.671 2.642 1.00 0.00 H new ATOM 0 HA ASP A 22 16.250 -9.714 0.169 1.00 0.00 H new ATOM 0 HB2 ASP A 22 15.077 -11.000 2.035 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.594 -10.207 1.541 1.00 0.00 H new ATOM 346 N GLN A 23 14.770 -8.646 -1.431 1.00 0.00 N ATOM 347 CA GLN A 23 14.024 -7.964 -2.446 1.00 0.00 C ATOM 348 C GLN A 23 12.601 -8.461 -2.579 1.00 0.00 C ATOM 349 O GLN A 23 11.700 -7.673 -2.749 1.00 0.00 O ATOM 350 CB GLN A 23 14.734 -8.027 -3.757 1.00 0.00 C ATOM 351 CG GLN A 23 15.798 -6.972 -3.908 1.00 0.00 C ATOM 352 CD GLN A 23 16.425 -6.985 -5.269 1.00 0.00 C ATOM 353 OE1 GLN A 23 17.426 -7.663 -5.498 1.00 0.00 O ATOM 354 NE2 GLN A 23 15.855 -6.256 -6.183 1.00 0.00 N ATOM 0 H GLN A 23 15.558 -9.185 -1.791 1.00 0.00 H new ATOM 0 HA GLN A 23 13.955 -6.923 -2.129 1.00 0.00 H new ATOM 0 HB2 GLN A 23 15.189 -9.011 -3.869 1.00 0.00 H new ATOM 0 HB3 GLN A 23 14.007 -7.918 -4.562 1.00 0.00 H new ATOM 0 HG2 GLN A 23 15.362 -5.991 -3.721 1.00 0.00 H new ATOM 0 HG3 GLN A 23 16.570 -7.127 -3.154 1.00 0.00 H new ATOM 0 HE21 GLN A 23 15.026 -5.707 -5.954 1.00 0.00 H new ATOM 0 HE22 GLN A 23 16.237 -6.233 -7.129 1.00 0.00 H new ATOM 363 N SER A 24 12.390 -9.741 -2.439 1.00 0.00 N ATOM 364 CA SER A 24 11.053 -10.279 -2.564 1.00 0.00 C ATOM 365 C SER A 24 10.232 -9.890 -1.325 1.00 0.00 C ATOM 366 O SER A 24 9.028 -9.642 -1.407 1.00 0.00 O ATOM 367 CB SER A 24 11.106 -11.790 -2.766 1.00 0.00 C ATOM 368 OG SER A 24 11.930 -12.111 -3.890 1.00 0.00 O ATOM 0 H SER A 24 13.116 -10.430 -2.240 1.00 0.00 H new ATOM 0 HA SER A 24 10.563 -9.857 -3.442 1.00 0.00 H new ATOM 0 HB2 SER A 24 11.498 -12.270 -1.870 1.00 0.00 H new ATOM 0 HB3 SER A 24 10.100 -12.179 -2.921 1.00 0.00 H new ATOM 0 HG SER A 24 11.958 -13.083 -4.008 1.00 0.00 H new ATOM 374 N LYS A 25 10.918 -9.773 -0.197 1.00 0.00 N ATOM 375 CA LYS A 25 10.312 -9.318 1.060 1.00 0.00 C ATOM 376 C LYS A 25 10.027 -7.806 0.995 1.00 0.00 C ATOM 377 O LYS A 25 9.251 -7.266 1.775 1.00 0.00 O ATOM 378 CB LYS A 25 11.225 -9.647 2.256 1.00 0.00 C ATOM 379 CG LYS A 25 11.465 -11.137 2.476 1.00 0.00 C ATOM 380 CD LYS A 25 10.166 -11.892 2.679 1.00 0.00 C ATOM 381 CE LYS A 25 10.419 -13.357 2.955 1.00 0.00 C ATOM 382 NZ LYS A 25 9.164 -14.118 3.049 1.00 0.00 N1+ ATOM 0 H LYS A 25 11.912 -9.989 -0.121 1.00 0.00 H new ATOM 0 HA LYS A 25 9.368 -9.845 1.200 1.00 0.00 H new ATOM 0 HB2 LYS A 25 12.186 -9.155 2.110 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.785 -9.225 3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.996 -11.550 1.618 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.107 -11.277 3.346 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.614 -11.453 3.510 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.541 -11.790 1.792 1.00 0.00 H new ATOM 0 HE2 LYS A 25 11.039 -13.775 2.162 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.978 -13.461 3.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 9.378 -15.118 3.239 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.583 -13.735 3.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 8.643 -14.040 2.153 1.00 0.00 H new ATOM 396 N PHE A 26 10.706 -7.142 0.090 1.00 0.00 N ATOM 397 CA PHE A 26 10.545 -5.723 -0.173 1.00 0.00 C ATOM 398 C PHE A 26 9.336 -5.496 -1.059 1.00 0.00 C ATOM 399 O PHE A 26 8.605 -4.533 -0.894 1.00 0.00 O ATOM 400 CB PHE A 26 11.817 -5.222 -0.850 1.00 0.00 C ATOM 401 CG PHE A 26 11.831 -3.780 -1.225 1.00 0.00 C ATOM 402 CD1 PHE A 26 11.729 -2.792 -0.263 1.00 0.00 C ATOM 403 CD2 PHE A 26 11.950 -3.415 -2.552 1.00 0.00 C ATOM 404 CE1 PHE A 26 11.745 -1.466 -0.624 1.00 0.00 C ATOM 405 CE2 PHE A 26 11.969 -2.094 -2.918 1.00 0.00 C ATOM 406 CZ PHE A 26 11.867 -1.123 -1.960 1.00 0.00 C ATOM 0 H PHE A 26 11.408 -7.583 -0.504 1.00 0.00 H new ATOM 0 HA PHE A 26 10.384 -5.176 0.756 1.00 0.00 H new ATOM 0 HB2 PHE A 26 12.659 -5.412 -0.184 1.00 0.00 H new ATOM 0 HB3 PHE A 26 11.983 -5.813 -1.751 1.00 0.00 H new ATOM 0 HD1 PHE A 26 11.636 -3.064 0.778 1.00 0.00 H new ATOM 0 HD2 PHE A 26 12.029 -4.180 -3.310 1.00 0.00 H new ATOM 0 HE1 PHE A 26 11.663 -0.697 0.129 1.00 0.00 H new ATOM 0 HE2 PHE A 26 12.064 -1.821 -3.959 1.00 0.00 H new ATOM 0 HZ PHE A 26 11.882 -0.082 -2.247 1.00 0.00 H new ATOM 416 N GLU A 27 9.102 -6.427 -1.945 1.00 0.00 N ATOM 417 CA GLU A 27 7.986 -6.375 -2.874 1.00 0.00 C ATOM 418 C GLU A 27 6.701 -6.462 -2.096 1.00 0.00 C ATOM 419 O GLU A 27 5.733 -5.788 -2.402 1.00 0.00 O ATOM 420 CB GLU A 27 8.054 -7.532 -3.865 1.00 0.00 C ATOM 421 CG GLU A 27 9.336 -7.606 -4.669 1.00 0.00 C ATOM 422 CD GLU A 27 9.583 -6.396 -5.537 1.00 0.00 C ATOM 423 OE1 GLU A 27 9.156 -6.403 -6.718 1.00 0.00 O1- ATOM 424 OE2 GLU A 27 10.240 -5.450 -5.086 1.00 0.00 O ATOM 0 H GLU A 27 9.685 -7.258 -2.050 1.00 0.00 H new ATOM 0 HA GLU A 27 8.031 -5.439 -3.430 1.00 0.00 H new ATOM 0 HB2 GLU A 27 7.930 -8.467 -3.319 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.214 -7.451 -4.554 1.00 0.00 H new ATOM 0 HG2 GLU A 27 10.176 -7.728 -3.985 1.00 0.00 H new ATOM 0 HG3 GLU A 27 9.307 -8.494 -5.300 1.00 0.00 H new ATOM 431 N GLU A 28 6.737 -7.257 -1.030 1.00 0.00 N ATOM 432 CA GLU A 28 5.595 -7.433 -0.133 1.00 0.00 C ATOM 433 C GLU A 28 5.307 -6.166 0.548 1.00 0.00 C ATOM 434 O GLU A 28 4.167 -5.871 0.873 1.00 0.00 O ATOM 435 CB GLU A 28 5.847 -8.513 0.889 1.00 0.00 C ATOM 436 CG GLU A 28 6.439 -9.776 0.329 1.00 0.00 C ATOM 437 CD GLU A 28 6.333 -10.912 1.299 1.00 0.00 C ATOM 438 OE1 GLU A 28 7.074 -10.921 2.310 1.00 0.00 O1- ATOM 439 OE2 GLU A 28 5.461 -11.790 1.089 1.00 0.00 O ATOM 0 H GLU A 28 7.559 -7.799 -0.762 1.00 0.00 H new ATOM 0 HA GLU A 28 4.739 -7.738 -0.735 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.516 -8.122 1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.906 -8.756 1.382 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.928 -10.039 -0.597 1.00 0.00 H new ATOM 0 HG3 GLU A 28 7.486 -9.608 0.078 1.00 0.00 H new ATOM 446 N HIS A 29 6.308 -5.408 0.724 1.00 0.00 N ATOM 447 CA HIS A 29 6.160 -4.165 1.332 1.00 0.00 C ATOM 448 C HIS A 29 5.535 -3.190 0.354 1.00 0.00 C ATOM 449 O HIS A 29 4.536 -2.543 0.667 1.00 0.00 O ATOM 450 CB HIS A 29 7.506 -3.695 1.927 1.00 0.00 C ATOM 451 CG HIS A 29 7.778 -2.200 1.989 1.00 0.00 C ATOM 452 ND1 HIS A 29 7.962 -1.289 0.981 1.00 0.00 N flip ATOM 453 CD2 HIS A 29 8.096 -1.555 3.124 1.00 0.00 C flip ATOM 454 CE1 HIS A 29 8.425 -0.116 1.462 1.00 0.00 C flip ATOM 455 NE2 HIS A 29 8.479 -0.318 2.785 1.00 0.00 N flip ATOM 0 H HIS A 29 7.262 -5.638 0.446 1.00 0.00 H new ATOM 0 HA HIS A 29 5.475 -4.231 2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 29 7.579 -4.090 2.940 1.00 0.00 H new ATOM 0 HB3 HIS A 29 8.306 -4.156 1.347 1.00 0.00 H new ATOM 0 HD2 HIS A 29 8.051 -1.960 4.124 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.689 0.774 0.911 1.00 0.00 H new ATOM 0 HE2 HIS A 29 8.778 0.389 3.457 1.00 0.00 H new ATOM 463 N VAL A 30 6.097 -3.139 -0.835 1.00 0.00 N ATOM 464 CA VAL A 30 5.658 -2.194 -1.859 1.00 0.00 C ATOM 465 C VAL A 30 4.221 -2.467 -2.261 1.00 0.00 C ATOM 466 O VAL A 30 3.412 -1.554 -2.281 1.00 0.00 O ATOM 467 CB VAL A 30 6.630 -2.210 -3.070 1.00 0.00 C ATOM 468 CG1 VAL A 30 6.240 -1.174 -4.104 1.00 0.00 C ATOM 469 CG2 VAL A 30 8.073 -1.975 -2.593 1.00 0.00 C ATOM 0 H VAL A 30 6.866 -3.743 -1.125 1.00 0.00 H new ATOM 0 HA VAL A 30 5.683 -1.186 -1.445 1.00 0.00 H new ATOM 0 HB VAL A 30 6.566 -3.191 -3.542 1.00 0.00 H new ATOM 0 HG11 VAL A 30 6.940 -1.211 -4.938 1.00 0.00 H new ATOM 0 HG12 VAL A 30 5.233 -1.382 -4.466 1.00 0.00 H new ATOM 0 HG13 VAL A 30 6.266 -0.182 -3.653 1.00 0.00 H new ATOM 0 HG21 VAL A 30 8.746 -1.988 -3.450 1.00 0.00 H new ATOM 0 HG22 VAL A 30 8.139 -1.008 -2.095 1.00 0.00 H new ATOM 0 HG23 VAL A 30 8.358 -2.762 -1.895 1.00 0.00 H new ATOM 479 N GLU A 31 3.883 -3.725 -2.458 1.00 0.00 N ATOM 480 CA GLU A 31 2.520 -4.098 -2.820 1.00 0.00 C ATOM 481 C GLU A 31 1.543 -3.846 -1.666 1.00 0.00 C ATOM 482 O GLU A 31 0.345 -3.757 -1.883 1.00 0.00 O ATOM 483 CB GLU A 31 2.438 -5.558 -3.233 1.00 0.00 C ATOM 484 CG GLU A 31 3.300 -5.933 -4.416 1.00 0.00 C ATOM 485 CD GLU A 31 3.155 -7.386 -4.761 1.00 0.00 C ATOM 486 OE1 GLU A 31 3.477 -8.247 -3.920 1.00 0.00 O1- ATOM 487 OE2 GLU A 31 2.665 -7.704 -5.868 1.00 0.00 O ATOM 0 H GLU A 31 4.529 -4.510 -2.375 1.00 0.00 H new ATOM 0 HA GLU A 31 2.238 -3.471 -3.666 1.00 0.00 H new ATOM 0 HB2 GLU A 31 2.723 -6.178 -2.383 1.00 0.00 H new ATOM 0 HB3 GLU A 31 1.401 -5.797 -3.467 1.00 0.00 H new ATOM 0 HG2 GLU A 31 3.024 -5.324 -5.277 1.00 0.00 H new ATOM 0 HG3 GLU A 31 4.344 -5.713 -4.192 1.00 0.00 H new ATOM 494 N SER A 32 2.048 -3.759 -0.449 1.00 0.00 N ATOM 495 CA SER A 32 1.189 -3.480 0.678 1.00 0.00 C ATOM 496 C SER A 32 1.002 -1.978 0.893 1.00 0.00 C ATOM 497 O SER A 32 0.131 -1.569 1.647 1.00 0.00 O ATOM 498 CB SER A 32 1.658 -4.192 1.931 1.00 0.00 C ATOM 499 OG SER A 32 1.694 -5.602 1.699 1.00 0.00 O ATOM 0 H SER A 32 3.035 -3.876 -0.221 1.00 0.00 H new ATOM 0 HA SER A 32 0.204 -3.883 0.442 1.00 0.00 H new ATOM 0 HB2 SER A 32 2.648 -3.835 2.215 1.00 0.00 H new ATOM 0 HB3 SER A 32 0.988 -3.967 2.761 1.00 0.00 H new ATOM 0 HG SER A 32 2.625 -5.908 1.689 1.00 0.00 H new ATOM 505 N HIS A 33 1.846 -1.158 0.264 1.00 0.00 N ATOM 506 CA HIS A 33 1.593 0.274 0.282 1.00 0.00 C ATOM 507 C HIS A 33 0.482 0.598 -0.666 1.00 0.00 C ATOM 508 O HIS A 33 -0.281 1.555 -0.459 1.00 0.00 O ATOM 509 CB HIS A 33 2.816 1.105 0.003 1.00 0.00 C ATOM 510 CG HIS A 33 3.781 1.157 1.151 1.00 0.00 C ATOM 511 ND1 HIS A 33 3.742 2.073 2.185 1.00 0.00 N ATOM 512 CD2 HIS A 33 4.835 0.399 1.382 1.00 0.00 C ATOM 513 CE1 HIS A 33 4.801 1.833 2.992 1.00 0.00 C ATOM 514 NE2 HIS A 33 5.512 0.803 2.537 1.00 0.00 N ATOM 0 H HIS A 33 2.680 -1.451 -0.245 1.00 0.00 H new ATOM 0 HA HIS A 33 1.295 0.537 1.297 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.327 0.703 -0.872 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.506 2.120 -0.247 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.137 -0.429 0.758 1.00 0.00 H new ATOM 0 HE1 HIS A 33 5.037 2.398 3.882 1.00 0.00 H new ATOM 0 HE2 HIS A 33 6.358 0.400 2.940 1.00 0.00 H new ATOM 522 N TRP A 34 0.391 -0.196 -1.715 1.00 0.00 N ATOM 523 CA TRP A 34 -0.674 -0.183 -2.588 1.00 0.00 C ATOM 524 C TRP A 34 -1.905 -0.571 -1.786 1.00 0.00 C ATOM 525 O TRP A 34 -1.917 -1.592 -1.093 1.00 0.00 O ATOM 526 CB TRP A 34 -0.394 -1.221 -3.626 1.00 0.00 C ATOM 527 CG TRP A 34 0.763 -1.013 -4.479 1.00 0.00 C ATOM 528 CD1 TRP A 34 1.796 -0.180 -4.334 1.00 0.00 C ATOM 529 CD2 TRP A 34 1.010 -1.760 -5.599 1.00 0.00 C ATOM 530 NE1 TRP A 34 2.611 -0.313 -5.374 1.00 0.00 N ATOM 531 CE2 TRP A 34 2.161 -1.300 -6.179 1.00 0.00 C ATOM 532 CE3 TRP A 34 0.321 -2.753 -6.150 1.00 0.00 C ATOM 533 CZ2 TRP A 34 2.668 -1.837 -7.361 1.00 0.00 C ATOM 534 CZ3 TRP A 34 0.774 -3.332 -7.318 1.00 0.00 C ATOM 535 CH2 TRP A 34 1.950 -2.862 -7.925 1.00 0.00 C ATOM 0 H TRP A 34 1.107 -0.881 -1.957 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.826 0.787 -3.060 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.273 -2.179 -3.121 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.273 -1.306 -4.265 1.00 0.00 H new ATOM 0 HD1 TRP A 34 1.945 0.494 -3.504 1.00 0.00 H new ATOM 0 HE1 TRP A 34 3.449 0.245 -5.540 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -0.589 -3.105 -5.687 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 3.578 -1.466 -7.810 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 0.224 -4.147 -7.765 1.00 0.00 H new ATOM 0 HH2 TRP A 34 2.293 -3.312 -8.845 1.00 0.00 H new ATOM 546 N LYS A 35 -2.888 0.247 -1.858 1.00 0.00 N ATOM 547 CA LYS A 35 -4.077 0.111 -1.065 1.00 0.00 C ATOM 548 C LYS A 35 -4.967 -0.957 -1.586 1.00 0.00 C ATOM 549 O LYS A 35 -5.659 -0.793 -2.567 1.00 0.00 O ATOM 550 CB LYS A 35 -4.794 1.448 -0.865 1.00 0.00 C ATOM 551 CG LYS A 35 -3.950 2.543 -0.215 1.00 0.00 C ATOM 552 CD LYS A 35 -3.494 2.140 1.176 1.00 0.00 C ATOM 553 CE LYS A 35 -2.634 3.212 1.833 1.00 0.00 C ATOM 554 NZ LYS A 35 -1.418 3.507 1.049 1.00 0.00 N1+ ATOM 0 H LYS A 35 -2.900 1.054 -2.482 1.00 0.00 H new ATOM 0 HA LYS A 35 -3.768 -0.210 -0.070 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -5.141 1.805 -1.834 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.679 1.280 -0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -3.080 2.752 -0.838 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -4.529 3.464 -0.157 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.366 1.944 1.800 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.929 1.210 1.116 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.219 4.124 1.950 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.349 2.885 2.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.628 3.707 1.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -1.180 2.687 0.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.588 4.335 0.443 1.00 0.00 H new ATOM 568 N VAL A 36 -4.908 -2.042 -0.926 1.00 0.00 N ATOM 569 CA VAL A 36 -5.629 -3.202 -1.309 1.00 0.00 C ATOM 570 C VAL A 36 -6.930 -3.396 -0.514 1.00 0.00 C ATOM 571 O VAL A 36 -6.947 -3.427 0.723 1.00 0.00 O ATOM 572 CB VAL A 36 -4.718 -4.448 -1.255 1.00 0.00 C ATOM 573 CG1 VAL A 36 -4.219 -4.739 0.146 1.00 0.00 C ATOM 574 CG2 VAL A 36 -5.363 -5.662 -1.894 1.00 0.00 C ATOM 0 H VAL A 36 -4.346 -2.160 -0.083 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.945 -3.057 -2.342 1.00 0.00 H new ATOM 0 HB VAL A 36 -3.839 -4.210 -1.854 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.583 -5.624 0.129 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.646 -3.887 0.512 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.069 -4.915 0.806 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -4.683 -6.511 -1.830 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -6.290 -5.899 -1.371 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -5.581 -5.450 -2.941 1.00 0.00 H new ATOM 584 N CYS A 37 -8.011 -3.501 -1.244 1.00 0.00 N ATOM 585 CA CYS A 37 -9.300 -3.740 -0.691 1.00 0.00 C ATOM 586 C CYS A 37 -9.400 -5.233 -0.472 1.00 0.00 C ATOM 587 O CYS A 37 -9.265 -5.982 -1.418 1.00 0.00 O ATOM 588 CB CYS A 37 -10.340 -3.304 -1.721 1.00 0.00 C ATOM 589 SG CYS A 37 -12.105 -3.500 -1.271 1.00 0.00 S ATOM 0 H CYS A 37 -8.009 -3.419 -2.261 1.00 0.00 H new ATOM 0 HA CYS A 37 -9.461 -3.198 0.241 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -10.166 -2.253 -1.952 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -10.162 -3.865 -2.638 1.00 0.00 H new ATOM 0 HG CYS A 37 -12.797 -3.775 -2.337 1.00 0.00 H new ATOM 594 N PRO A 38 -9.693 -5.695 0.735 1.00 0.00 N ATOM 595 CA PRO A 38 -9.750 -7.136 1.032 1.00 0.00 C ATOM 596 C PRO A 38 -11.008 -7.776 0.433 1.00 0.00 C ATOM 597 O PRO A 38 -11.181 -8.987 0.435 1.00 0.00 O ATOM 598 CB PRO A 38 -9.794 -7.178 2.561 1.00 0.00 C ATOM 599 CG PRO A 38 -10.409 -5.875 2.962 1.00 0.00 C ATOM 600 CD PRO A 38 -10.013 -4.869 1.908 1.00 0.00 C ATOM 0 HA PRO A 38 -8.910 -7.689 0.611 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.386 -8.021 2.917 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -8.795 -7.290 2.982 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.494 -5.962 3.027 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -10.055 -5.566 3.945 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -10.824 -4.172 1.697 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.156 -4.275 2.224 1.00 0.00 H new ATOM 608 N MET A 39 -11.859 -6.928 -0.100 1.00 0.00 N ATOM 609 CA MET A 39 -13.127 -7.326 -0.663 1.00 0.00 C ATOM 610 C MET A 39 -13.128 -7.161 -2.182 1.00 0.00 C ATOM 611 O MET A 39 -14.102 -7.480 -2.858 1.00 0.00 O ATOM 612 CB MET A 39 -14.209 -6.497 -0.002 1.00 0.00 C ATOM 613 CG MET A 39 -14.341 -6.808 1.490 1.00 0.00 C ATOM 614 SD MET A 39 -15.186 -5.531 2.435 1.00 0.00 S ATOM 615 CE MET A 39 -14.011 -4.182 2.311 1.00 0.00 C ATOM 0 H MET A 39 -11.685 -5.924 -0.155 1.00 0.00 H new ATOM 0 HA MET A 39 -13.313 -8.383 -0.473 1.00 0.00 H new ATOM 0 HB2 MET A 39 -13.985 -5.438 -0.133 1.00 0.00 H new ATOM 0 HB3 MET A 39 -15.162 -6.685 -0.497 1.00 0.00 H new ATOM 0 HG2 MET A 39 -14.879 -7.748 1.608 1.00 0.00 H new ATOM 0 HG3 MET A 39 -13.346 -6.956 1.909 1.00 0.00 H new ATOM 0 HE1 MET A 39 -13.775 -3.812 3.309 1.00 0.00 H new ATOM 0 HE2 MET A 39 -13.099 -4.537 1.831 1.00 0.00 H new ATOM 0 HE3 MET A 39 -14.443 -3.376 1.718 1.00 0.00 H new ATOM 625 N CYS A 40 -12.047 -6.638 -2.712 1.00 0.00 N ATOM 626 CA CYS A 40 -11.889 -6.550 -4.153 1.00 0.00 C ATOM 627 C CYS A 40 -10.606 -7.252 -4.585 1.00 0.00 C ATOM 628 O CYS A 40 -10.516 -7.777 -5.691 1.00 0.00 O ATOM 629 CB CYS A 40 -11.852 -5.099 -4.597 1.00 0.00 C ATOM 630 SG CYS A 40 -13.362 -4.242 -4.686 1.00 0.00 S ATOM 0 H CYS A 40 -11.264 -6.267 -2.173 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.742 -7.040 -4.622 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -11.198 -4.556 -3.915 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -11.387 -5.061 -5.582 1.00 0.00 H new ATOM 0 HG CYS A 40 -13.223 -3.062 -4.159 1.00 0.00 H new ATOM 635 N SER A 41 -9.627 -7.250 -3.672 1.00 0.00 N ATOM 636 CA SER A 41 -8.284 -7.780 -3.872 1.00 0.00 C ATOM 637 C SER A 41 -7.523 -6.879 -4.846 1.00 0.00 C ATOM 638 O SER A 41 -6.468 -7.235 -5.374 1.00 0.00 O ATOM 639 CB SER A 41 -8.332 -9.237 -4.327 1.00 0.00 C ATOM 640 OG SER A 41 -9.167 -10.002 -3.455 1.00 0.00 O ATOM 0 H SER A 41 -9.760 -6.862 -2.738 1.00 0.00 H new ATOM 0 HA SER A 41 -7.744 -7.778 -2.925 1.00 0.00 H new ATOM 0 HB2 SER A 41 -8.711 -9.294 -5.347 1.00 0.00 H new ATOM 0 HB3 SER A 41 -7.325 -9.655 -4.337 1.00 0.00 H new ATOM 0 HG SER A 41 -9.191 -10.933 -3.759 1.00 0.00 H new ATOM 646 N GLU A 42 -8.031 -5.655 -4.973 1.00 0.00 N ATOM 647 CA GLU A 42 -7.554 -4.700 -5.833 1.00 0.00 C ATOM 648 C GLU A 42 -6.794 -3.738 -5.053 1.00 0.00 C ATOM 649 O GLU A 42 -7.172 -3.352 -3.943 1.00 0.00 O ATOM 650 CB GLU A 42 -8.691 -4.032 -6.560 1.00 0.00 C ATOM 651 CG GLU A 42 -9.344 -4.919 -7.581 1.00 0.00 C ATOM 652 CD GLU A 42 -10.509 -4.253 -8.274 1.00 0.00 C ATOM 653 OE1 GLU A 42 -10.280 -3.314 -9.066 1.00 0.00 O1- ATOM 654 OE2 GLU A 42 -11.682 -4.647 -8.037 1.00 0.00 O ATOM 0 H GLU A 42 -8.830 -5.335 -4.426 1.00 0.00 H new ATOM 0 HA GLU A 42 -6.911 -5.153 -6.588 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -9.439 -3.712 -5.835 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -8.320 -3.133 -7.053 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -8.605 -5.214 -8.325 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -9.689 -5.832 -7.095 1.00 0.00 H new ATOM 661 N GLN A 43 -5.764 -3.403 -5.624 1.00 0.00 N ATOM 662 CA GLN A 43 -4.742 -2.577 -5.071 1.00 0.00 C ATOM 663 C GLN A 43 -4.735 -1.252 -5.789 1.00 0.00 C ATOM 664 O GLN A 43 -4.691 -1.191 -7.024 1.00 0.00 O ATOM 665 CB GLN A 43 -3.419 -3.278 -5.313 1.00 0.00 C ATOM 666 CG GLN A 43 -3.330 -4.663 -4.708 1.00 0.00 C ATOM 667 CD GLN A 43 -1.999 -5.328 -4.945 1.00 0.00 C ATOM 668 OE1 GLN A 43 -1.067 -5.137 -4.050 1.00 0.00 O flip ATOM 669 NE2 GLN A 43 -1.809 -6.024 -5.943 1.00 0.00 N flip ATOM 0 H GLN A 43 -5.553 -3.702 -6.576 1.00 0.00 H new ATOM 0 HA GLN A 43 -4.908 -2.408 -4.007 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -3.251 -3.352 -6.387 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -2.616 -2.664 -4.906 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -3.510 -4.596 -3.635 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -4.120 -5.287 -5.126 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -2.557 -6.154 -6.624 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -0.904 -6.470 -6.089 1.00 0.00 H new ATOM 678 N PHE A 44 -4.808 -0.226 -5.039 1.00 0.00 N ATOM 679 CA PHE A 44 -4.744 1.114 -5.532 1.00 0.00 C ATOM 680 C PHE A 44 -3.311 1.600 -5.407 1.00 0.00 C ATOM 681 O PHE A 44 -2.594 1.143 -4.528 1.00 0.00 O ATOM 682 CB PHE A 44 -5.711 2.006 -4.739 1.00 0.00 C ATOM 683 CG PHE A 44 -7.172 1.704 -4.994 1.00 0.00 C ATOM 684 CD1 PHE A 44 -7.786 0.606 -4.409 1.00 0.00 C ATOM 685 CD2 PHE A 44 -7.923 2.508 -5.832 1.00 0.00 C ATOM 686 CE1 PHE A 44 -9.112 0.323 -4.651 1.00 0.00 C ATOM 687 CE2 PHE A 44 -9.251 2.227 -6.079 1.00 0.00 C ATOM 688 CZ PHE A 44 -9.847 1.134 -5.488 1.00 0.00 C ATOM 0 H PHE A 44 -4.918 -0.284 -4.027 1.00 0.00 H new ATOM 0 HA PHE A 44 -5.043 1.155 -6.579 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -5.507 1.890 -3.675 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -5.516 3.049 -4.990 1.00 0.00 H new ATOM 0 HD1 PHE A 44 -7.216 -0.036 -3.754 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -7.464 3.367 -6.299 1.00 0.00 H new ATOM 0 HE1 PHE A 44 -9.575 -0.534 -4.185 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -9.824 2.864 -6.736 1.00 0.00 H new ATOM 0 HZ PHE A 44 -10.887 0.914 -5.680 1.00 0.00 H new ATOM 698 N PRO A 45 -2.871 2.516 -6.271 1.00 0.00 N ATOM 699 CA PRO A 45 -1.484 2.993 -6.273 1.00 0.00 C ATOM 700 C PRO A 45 -1.150 3.770 -4.993 1.00 0.00 C ATOM 701 O PRO A 45 -2.038 4.268 -4.303 1.00 0.00 O ATOM 702 CB PRO A 45 -1.436 3.936 -7.493 1.00 0.00 C ATOM 703 CG PRO A 45 -2.848 4.369 -7.689 1.00 0.00 C ATOM 704 CD PRO A 45 -3.691 3.200 -7.289 1.00 0.00 C ATOM 0 HA PRO A 45 -0.765 2.175 -6.319 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -0.782 4.788 -7.310 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -1.052 3.424 -8.375 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -3.077 5.243 -7.080 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -3.032 4.647 -8.727 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -4.651 3.518 -6.883 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -3.903 2.549 -8.137 1.00 0.00 H new ATOM 712 N PRO A 46 0.131 3.880 -4.662 1.00 0.00 N ATOM 713 CA PRO A 46 0.594 4.629 -3.481 1.00 0.00 C ATOM 714 C PRO A 46 0.265 6.125 -3.552 1.00 0.00 C ATOM 715 O PRO A 46 0.319 6.829 -2.541 1.00 0.00 O ATOM 716 CB PRO A 46 2.099 4.463 -3.517 1.00 0.00 C ATOM 717 CG PRO A 46 2.366 3.323 -4.433 1.00 0.00 C ATOM 718 CD PRO A 46 1.235 3.233 -5.375 1.00 0.00 C ATOM 0 HA PRO A 46 0.112 4.258 -2.577 1.00 0.00 H new ATOM 0 HB2 PRO A 46 2.583 5.372 -3.875 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.493 4.263 -2.521 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.301 3.475 -4.971 1.00 0.00 H new ATOM 0 HG3 PRO A 46 2.470 2.396 -3.870 1.00 0.00 H new ATOM 0 HD2 PRO A 46 1.456 3.740 -6.314 1.00 0.00 H new ATOM 0 HD3 PRO A 46 1.000 2.197 -5.620 1.00 0.00 H new ATOM 726 N ASP A 47 -0.076 6.599 -4.739 1.00 0.00 N ATOM 727 CA ASP A 47 -0.393 8.014 -4.939 1.00 0.00 C ATOM 728 C ASP A 47 -1.887 8.246 -4.827 1.00 0.00 C ATOM 729 O ASP A 47 -2.388 9.310 -5.179 1.00 0.00 O ATOM 730 CB ASP A 47 0.084 8.528 -6.300 1.00 0.00 C ATOM 731 CG ASP A 47 1.551 8.320 -6.548 1.00 0.00 C ATOM 732 OD1 ASP A 47 2.395 8.860 -5.804 1.00 0.00 O1- ATOM 733 OD2 ASP A 47 1.888 7.571 -7.477 1.00 0.00 O ATOM 0 H ASP A 47 -0.142 6.029 -5.582 1.00 0.00 H new ATOM 0 HA ASP A 47 0.133 8.564 -4.159 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -0.482 8.027 -7.085 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.140 9.592 -6.375 1.00 0.00 H new ATOM 738 N TYR A 48 -2.601 7.252 -4.351 1.00 0.00 N ATOM 739 CA TYR A 48 -3.963 7.355 -4.121 1.00 0.00 C ATOM 740 C TYR A 48 -4.053 7.865 -2.710 1.00 0.00 C ATOM 741 O TYR A 48 -3.047 7.885 -1.981 1.00 0.00 O ATOM 742 CB TYR A 48 -4.575 5.962 -4.228 1.00 0.00 C ATOM 743 CG TYR A 48 -5.994 5.935 -4.689 1.00 0.00 C ATOM 744 CD1 TYR A 48 -6.279 6.070 -6.033 1.00 0.00 C ATOM 745 CD2 TYR A 48 -7.043 5.764 -3.805 1.00 0.00 C ATOM 746 CE1 TYR A 48 -7.564 6.041 -6.495 1.00 0.00 C ATOM 747 CE2 TYR A 48 -8.340 5.727 -4.256 1.00 0.00 C ATOM 748 CZ TYR A 48 -8.598 5.868 -5.603 1.00 0.00 C ATOM 749 OH TYR A 48 -9.893 5.823 -6.057 1.00 0.00 O ATOM 0 H TYR A 48 -2.209 6.340 -4.118 1.00 0.00 H new ATOM 0 HA TYR A 48 -4.486 8.004 -4.824 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -3.973 5.368 -4.916 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -4.515 5.479 -3.253 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.468 6.201 -6.734 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -6.841 5.658 -2.749 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.767 6.153 -7.550 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -9.153 5.588 -3.559 1.00 0.00 H new ATOM 0 HH TYR A 48 -10.501 5.695 -5.299 1.00 0.00 H new ATOM 759 N ASP A 49 -5.162 8.254 -2.314 1.00 0.00 N ATOM 760 CA ASP A 49 -5.303 8.795 -1.011 1.00 0.00 C ATOM 761 C ASP A 49 -5.934 7.761 -0.159 1.00 0.00 C ATOM 762 O ASP A 49 -6.865 7.069 -0.597 1.00 0.00 O ATOM 763 CB ASP A 49 -6.160 10.048 -0.988 1.00 0.00 C ATOM 764 CG ASP A 49 -5.855 10.893 0.241 1.00 0.00 C ATOM 765 OD1 ASP A 49 -6.111 10.427 1.369 1.00 0.00 O ATOM 766 OD2 ASP A 49 -5.320 12.025 0.097 1.00 0.00 O1- ATOM 0 H ASP A 49 -6.020 8.219 -2.864 1.00 0.00 H new ATOM 0 HA ASP A 49 -4.315 9.077 -0.647 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.980 10.633 -1.890 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -7.215 9.772 -0.992 1.00 0.00 H new ATOM 771 N GLN A 50 -5.453 7.645 1.025 1.00 0.00 N ATOM 772 CA GLN A 50 -5.960 6.683 1.964 1.00 0.00 C ATOM 773 C GLN A 50 -7.392 6.996 2.342 1.00 0.00 C ATOM 774 O GLN A 50 -8.192 6.102 2.505 1.00 0.00 O ATOM 775 CB GLN A 50 -5.031 6.540 3.193 1.00 0.00 C ATOM 776 CG GLN A 50 -4.820 7.780 4.074 1.00 0.00 C ATOM 777 CD GLN A 50 -5.987 8.110 4.996 1.00 0.00 C ATOM 778 OE1 GLN A 50 -6.674 7.102 5.499 1.00 0.00 O flip ATOM 779 NE2 GLN A 50 -6.237 9.274 5.289 1.00 0.00 N flip ATOM 0 H GLN A 50 -4.688 8.216 1.384 1.00 0.00 H new ATOM 0 HA GLN A 50 -5.969 5.707 1.478 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -5.428 5.744 3.823 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -4.054 6.209 2.839 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -3.926 7.631 4.680 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.629 8.639 3.430 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -5.687 10.031 4.883 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.995 9.485 5.939 1.00 0.00 H new ATOM 788 N GLN A 51 -7.713 8.272 2.405 1.00 0.00 N ATOM 789 CA GLN A 51 -9.057 8.694 2.781 1.00 0.00 C ATOM 790 C GLN A 51 -10.041 8.377 1.670 1.00 0.00 C ATOM 791 O GLN A 51 -11.178 7.989 1.930 1.00 0.00 O ATOM 792 CB GLN A 51 -9.130 10.182 3.163 1.00 0.00 C ATOM 793 CG GLN A 51 -8.917 11.160 2.019 1.00 0.00 C ATOM 794 CD GLN A 51 -8.959 12.615 2.444 1.00 0.00 C ATOM 795 OE1 GLN A 51 -9.749 12.934 3.439 1.00 0.00 O flip ATOM 796 NE2 GLN A 51 -8.291 13.450 1.851 1.00 0.00 N flip ATOM 0 H GLN A 51 -7.068 9.036 2.203 1.00 0.00 H new ATOM 0 HA GLN A 51 -9.329 8.130 3.673 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -10.105 10.378 3.609 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -8.383 10.380 3.931 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -7.954 10.955 1.552 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -9.681 10.990 1.261 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -7.686 13.166 1.080 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -8.338 14.431 2.127 1.00 0.00 H new ATOM 805 N VAL A 52 -9.573 8.485 0.436 1.00 0.00 N ATOM 806 CA VAL A 52 -10.379 8.200 -0.728 1.00 0.00 C ATOM 807 C VAL A 52 -10.600 6.693 -0.799 1.00 0.00 C ATOM 808 O VAL A 52 -11.695 6.213 -1.101 1.00 0.00 O ATOM 809 CB VAL A 52 -9.672 8.750 -2.002 1.00 0.00 C ATOM 810 CG1 VAL A 52 -10.380 8.351 -3.277 1.00 0.00 C ATOM 811 CG2 VAL A 52 -9.587 10.267 -1.930 1.00 0.00 C ATOM 0 H VAL A 52 -8.619 8.774 0.219 1.00 0.00 H new ATOM 0 HA VAL A 52 -11.350 8.690 -0.662 1.00 0.00 H new ATOM 0 HB VAL A 52 -8.674 8.312 -2.027 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -9.845 8.761 -4.134 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -10.408 7.264 -3.353 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -11.398 8.740 -3.265 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -9.092 10.646 -2.824 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -10.592 10.685 -1.867 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -9.017 10.558 -1.048 1.00 0.00 H new ATOM 821 N PHE A 53 -9.570 5.969 -0.411 1.00 0.00 N ATOM 822 CA PHE A 53 -9.596 4.525 -0.344 1.00 0.00 C ATOM 823 C PHE A 53 -10.532 4.070 0.769 1.00 0.00 C ATOM 824 O PHE A 53 -11.221 3.059 0.627 1.00 0.00 O ATOM 825 CB PHE A 53 -8.173 3.987 -0.130 1.00 0.00 C ATOM 826 CG PHE A 53 -8.086 2.505 0.101 1.00 0.00 C ATOM 827 CD1 PHE A 53 -8.421 1.609 -0.901 1.00 0.00 C ATOM 828 CD2 PHE A 53 -7.651 2.012 1.323 1.00 0.00 C ATOM 829 CE1 PHE A 53 -8.325 0.250 -0.688 1.00 0.00 C ATOM 830 CE2 PHE A 53 -7.553 0.655 1.540 1.00 0.00 C ATOM 831 CZ PHE A 53 -7.890 -0.227 0.535 1.00 0.00 C ATOM 0 H PHE A 53 -8.678 6.375 -0.129 1.00 0.00 H new ATOM 0 HA PHE A 53 -9.973 4.125 -1.285 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -7.569 4.240 -1.002 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -7.731 4.500 0.724 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -8.760 1.978 -1.858 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.386 2.700 2.113 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -8.589 -0.441 -1.475 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -7.213 0.283 2.495 1.00 0.00 H new ATOM 0 HZ PHE A 53 -7.814 -1.291 0.703 1.00 0.00 H new ATOM 841 N GLU A 54 -10.583 4.844 1.866 1.00 0.00 N ATOM 842 CA GLU A 54 -11.476 4.540 2.980 1.00 0.00 C ATOM 843 C GLU A 54 -12.896 4.474 2.497 1.00 0.00 C ATOM 844 O GLU A 54 -13.628 3.580 2.863 1.00 0.00 O ATOM 845 CB GLU A 54 -11.394 5.573 4.109 1.00 0.00 C ATOM 846 CG GLU A 54 -10.100 5.595 4.895 1.00 0.00 C ATOM 847 CD GLU A 54 -10.144 6.612 6.012 1.00 0.00 C ATOM 848 OE1 GLU A 54 -10.730 6.325 7.075 1.00 0.00 O ATOM 849 OE2 GLU A 54 -9.609 7.721 5.860 1.00 0.00 O1- ATOM 0 H GLU A 54 -10.015 5.681 1.998 1.00 0.00 H new ATOM 0 HA GLU A 54 -11.154 3.578 3.379 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -11.553 6.563 3.681 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -12.214 5.390 4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -9.909 4.606 5.311 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -9.271 5.825 4.226 1.00 0.00 H new ATOM 856 N ARG A 55 -13.252 5.388 1.613 1.00 0.00 N ATOM 857 CA ARG A 55 -14.622 5.459 1.107 1.00 0.00 C ATOM 858 C ARG A 55 -14.957 4.256 0.259 1.00 0.00 C ATOM 859 O ARG A 55 -16.058 3.709 0.356 1.00 0.00 O ATOM 860 CB ARG A 55 -14.909 6.780 0.384 1.00 0.00 C ATOM 861 CG ARG A 55 -15.267 7.933 1.326 1.00 0.00 C ATOM 862 CD ARG A 55 -14.151 8.225 2.301 1.00 0.00 C ATOM 863 NE ARG A 55 -14.495 9.203 3.326 1.00 0.00 N ATOM 864 CZ ARG A 55 -13.659 9.592 4.298 1.00 0.00 C ATOM 865 NH1 ARG A 55 -12.411 9.140 4.322 1.00 0.00 N1+ ATOM 866 NH2 ARG A 55 -14.069 10.447 5.223 1.00 0.00 N ATOM 0 H ARG A 55 -12.620 6.090 1.229 1.00 0.00 H new ATOM 0 HA ARG A 55 -15.286 5.439 1.971 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -14.034 7.060 -0.203 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -15.729 6.629 -0.318 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -15.482 8.827 0.741 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -16.175 7.685 1.876 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.855 7.295 2.786 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -13.284 8.585 1.747 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.428 9.616 3.302 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.088 8.496 3.600 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.775 9.437 5.062 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.022 10.810 5.196 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.432 10.743 5.963 1.00 0.00 H new ATOM 880 N HIS A 56 -13.983 3.812 -0.516 1.00 0.00 N ATOM 881 CA HIS A 56 -14.132 2.611 -1.308 1.00 0.00 C ATOM 882 C HIS A 56 -14.359 1.417 -0.389 1.00 0.00 C ATOM 883 O HIS A 56 -15.278 0.680 -0.570 1.00 0.00 O ATOM 884 CB HIS A 56 -12.894 2.392 -2.218 1.00 0.00 C ATOM 885 CG HIS A 56 -12.857 1.068 -2.969 1.00 0.00 C ATOM 886 ND1 HIS A 56 -13.583 0.792 -4.105 1.00 0.00 N ATOM 887 CD2 HIS A 56 -12.126 -0.047 -2.720 1.00 0.00 C ATOM 888 CE1 HIS A 56 -13.282 -0.460 -4.500 1.00 0.00 C ATOM 889 NE2 HIS A 56 -12.396 -1.022 -3.686 1.00 0.00 N ATOM 0 H HIS A 56 -13.077 4.271 -0.612 1.00 0.00 H new ATOM 0 HA HIS A 56 -14.999 2.720 -1.959 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -12.851 3.203 -2.945 1.00 0.00 H new ATOM 0 HB3 HIS A 56 -11.996 2.467 -1.604 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -14.235 1.425 -4.567 1.00 0.00 H new ATOM 0 HD2 HIS A 56 -11.437 -0.165 -1.897 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -13.706 -0.944 -5.367 1.00 0.00 H new ATOM 897 N VAL A 57 -13.569 1.307 0.649 1.00 0.00 N ATOM 898 CA VAL A 57 -13.642 0.165 1.548 1.00 0.00 C ATOM 899 C VAL A 57 -14.939 0.198 2.341 1.00 0.00 C ATOM 900 O VAL A 57 -15.615 -0.822 2.516 1.00 0.00 O ATOM 901 CB VAL A 57 -12.430 0.150 2.511 1.00 0.00 C ATOM 902 CG1 VAL A 57 -12.531 -0.971 3.537 1.00 0.00 C ATOM 903 CG2 VAL A 57 -11.159 -0.001 1.720 1.00 0.00 C ATOM 0 H VAL A 57 -12.860 1.996 0.900 1.00 0.00 H new ATOM 0 HA VAL A 57 -13.619 -0.745 0.948 1.00 0.00 H new ATOM 0 HB VAL A 57 -12.425 1.096 3.053 1.00 0.00 H new ATOM 0 HG11 VAL A 57 -11.660 -0.944 4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 57 -13.436 -0.840 4.131 1.00 0.00 H new ATOM 0 HG13 VAL A 57 -12.570 -1.932 3.024 1.00 0.00 H new ATOM 0 HG21 VAL A 57 -10.307 -0.011 2.399 1.00 0.00 H new ATOM 0 HG22 VAL A 57 -11.188 -0.936 1.160 1.00 0.00 H new ATOM 0 HG23 VAL A 57 -11.060 0.834 1.027 1.00 0.00 H new ATOM 913 N GLN A 58 -15.299 1.379 2.765 1.00 0.00 N ATOM 914 CA GLN A 58 -16.480 1.590 3.555 1.00 0.00 C ATOM 915 C GLN A 58 -17.754 1.254 2.826 1.00 0.00 C ATOM 916 O GLN A 58 -18.653 0.713 3.420 1.00 0.00 O ATOM 917 CB GLN A 58 -16.520 2.994 4.123 1.00 0.00 C ATOM 918 CG GLN A 58 -15.562 3.214 5.283 1.00 0.00 C ATOM 919 CD GLN A 58 -15.852 2.294 6.454 1.00 0.00 C ATOM 920 OE1 GLN A 58 -15.259 1.123 6.447 1.00 0.00 O flip ATOM 921 NE2 GLN A 58 -16.624 2.631 7.347 1.00 0.00 N flip ATOM 0 H GLN A 58 -14.774 2.231 2.569 1.00 0.00 H new ATOM 0 HA GLN A 58 -16.417 0.888 4.386 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -16.285 3.704 3.330 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -17.535 3.213 4.455 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -14.539 3.052 4.942 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -15.628 4.251 5.614 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -17.066 3.550 7.319 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -16.823 1.992 8.117 1.00 0.00 H new