USER MOD reduce.3.24.130724 H: found=0, std=0, add=445, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 438 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 38 CYS SG : rot 177:sc= -1.35! USER MOD Set 1.2: A 41 CYS SG : rot -127:sc= -5.87! USER MOD Set 1.3: A 59 CYS SG : rot -58:sc= -6.26! USER MOD Set 1.4: A 61 HIS : no HD1:sc= -1.41 K(o=-15,f=-17) USER MOD Set 2.1: A 26 SER OG : rot -78:sc= -1.08 USER MOD Set 2.2: A 31 TYR OH : rot -76:sc= -2.8! USER MOD Set 3.1: A 10 CYS SG : rot 177:sc= -2.44! USER MOD Set 3.2: A 13 CYS SG : rot -137:sc= -5.19! USER MOD Set 3.3: A 32 HIS : no HD1:sc= -7.98! C(o=-19!,f=-21!) USER MOD Set 3.4: A 35 CYS SG : rot 5:sc= -3.49! USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 177:sc= 0.308 (180deg=0.293) USER MOD Single : A 22 LYS NZ :NH3+ -134:sc= 0.388 (180deg=-0.851) USER MOD Single : A 25 ASN : amide:sc= 0.216 X(o=0.22,f=-0.0063) USER MOD Single : A 27 ASN : amide:sc= -6.76! C(o=-6.8!,f=-9!) USER MOD Single : A 34 GLN :FLIP amide:sc= -0.736 F(o=-2.6,f=-0.74) USER MOD Single : A 40 GLN :FLIP amide:sc= -2.31! C(o=-4.3!,f=-2.3!) USER MOD Single : A 43 GLN : amide:sc= -0.024 X(o=-0.024,f=-0.44) USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ -144:sc= 0.343! (180deg=-1.05!) USER MOD Single : A 58 TYR OH : rot 30:sc= 0.107 USER MOD Single : A 64 GLN : amide:sc= 0 K(o=0,f=-0.81) USER MOD Single : A 65 MET CE :methyl 147:sc= -0.152 (180deg=-0.863) USER MOD ----------------------------------------------------------------- ATOM 92 N ALA A 8 3.540 -14.031 -8.500 1.00 0.00 N ATOM 93 CA ALA A 8 3.123 -12.850 -7.688 1.00 0.00 C ATOM 94 C ALA A 8 1.939 -12.161 -8.372 1.00 0.00 C ATOM 95 O ALA A 8 1.806 -12.193 -9.580 1.00 0.00 O ATOM 96 CB ALA A 8 4.293 -11.869 -7.577 1.00 0.00 C ATOM 0 HA ALA A 8 2.829 -13.176 -6.690 1.00 0.00 H new ATOM 0 HB1 ALA A 8 3.989 -11.006 -6.984 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.137 -12.362 -7.094 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.587 -11.539 -8.573 1.00 0.00 H new ATOM 102 N THR A 9 1.076 -11.541 -7.608 1.00 0.00 N ATOM 103 CA THR A 9 -0.102 -10.855 -8.215 1.00 0.00 C ATOM 104 C THR A 9 -0.062 -9.361 -7.881 1.00 0.00 C ATOM 105 O THR A 9 0.687 -8.923 -7.029 1.00 0.00 O ATOM 106 CB THR A 9 -1.396 -11.469 -7.668 1.00 0.00 C ATOM 107 OG1 THR A 9 -1.557 -11.101 -6.304 1.00 0.00 O ATOM 108 CG2 THR A 9 -1.334 -12.994 -7.780 1.00 0.00 C ATOM 0 H THR A 9 1.137 -11.481 -6.592 1.00 0.00 H new ATOM 0 HA THR A 9 -0.071 -10.982 -9.297 1.00 0.00 H new ATOM 0 HB THR A 9 -2.241 -11.099 -8.248 1.00 0.00 H new ATOM 0 HG1 THR A 9 -2.385 -11.492 -5.955 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.256 -13.425 -7.390 1.00 0.00 H new ATOM 0 HG22 THR A 9 -1.215 -13.277 -8.826 1.00 0.00 H new ATOM 0 HG23 THR A 9 -0.487 -13.367 -7.204 1.00 0.00 H new ATOM 116 N CYS A 10 -0.862 -8.580 -8.558 1.00 0.00 N ATOM 117 CA CYS A 10 -0.881 -7.106 -8.310 1.00 0.00 C ATOM 118 C CYS A 10 -1.432 -6.801 -6.920 1.00 0.00 C ATOM 119 O CYS A 10 -2.041 -7.631 -6.276 1.00 0.00 O ATOM 120 CB CYS A 10 -1.757 -6.436 -9.364 1.00 0.00 C ATOM 121 SG CYS A 10 -1.515 -4.641 -9.326 1.00 0.00 S ATOM 0 H CYS A 10 -1.509 -8.902 -9.278 1.00 0.00 H new ATOM 0 HA CYS A 10 0.138 -6.723 -8.370 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.510 -6.823 -10.353 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.805 -6.673 -9.181 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.217 -4.088 -10.271 1.00 0.00 H new ATOM 126 N GLU A 11 -1.214 -5.604 -6.455 1.00 0.00 N ATOM 127 CA GLU A 11 -1.708 -5.213 -5.110 1.00 0.00 C ATOM 128 C GLU A 11 -3.131 -4.663 -5.225 1.00 0.00 C ATOM 129 O GLU A 11 -4.062 -5.187 -4.643 1.00 0.00 O ATOM 130 CB GLU A 11 -0.787 -4.124 -4.560 1.00 0.00 C ATOM 131 CG GLU A 11 -1.299 -3.637 -3.194 1.00 0.00 C ATOM 132 CD GLU A 11 -2.456 -2.644 -3.373 1.00 0.00 C ATOM 133 OE1 GLU A 11 -2.238 -1.604 -3.969 1.00 0.00 O ATOM 134 OE2 GLU A 11 -3.542 -2.941 -2.902 1.00 0.00 O ATOM 0 H GLU A 11 -0.709 -4.873 -6.956 1.00 0.00 H new ATOM 0 HA GLU A 11 -1.713 -6.078 -4.446 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.227 -4.511 -4.460 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.742 -3.289 -5.259 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -1.632 -4.488 -2.600 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -0.487 -3.162 -2.644 1.00 0.00 H new ATOM 141 N ARG A 12 -3.290 -3.594 -5.955 1.00 0.00 N ATOM 142 CA ARG A 12 -4.632 -2.962 -6.106 1.00 0.00 C ATOM 143 C ARG A 12 -5.492 -3.721 -7.126 1.00 0.00 C ATOM 144 O ARG A 12 -6.480 -3.204 -7.613 1.00 0.00 O ATOM 145 CB ARG A 12 -4.446 -1.511 -6.564 1.00 0.00 C ATOM 146 CG ARG A 12 -3.822 -1.470 -7.967 1.00 0.00 C ATOM 147 CD ARG A 12 -2.286 -1.594 -7.901 1.00 0.00 C ATOM 148 NE ARG A 12 -1.755 -0.974 -6.647 1.00 0.00 N ATOM 149 CZ ARG A 12 -0.523 -1.194 -6.273 1.00 0.00 C ATOM 150 NH1 ARG A 12 0.245 -1.970 -6.979 1.00 0.00 N ATOM 151 NH2 ARG A 12 -0.062 -0.644 -5.187 1.00 0.00 N ATOM 0 H ARG A 12 -2.538 -3.125 -6.460 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.146 -2.993 -5.145 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.408 -0.999 -6.572 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.807 -0.979 -5.859 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.229 -2.280 -8.572 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.093 -0.537 -8.461 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.000 -2.645 -7.942 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.840 -1.108 -8.769 1.00 0.00 H new ATOM 0 HE ARG A 12 -2.358 -0.377 -6.081 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.114 -2.408 -7.827 1.00 0.00 H new ATOM 0 HH12 ARG A 12 1.207 -2.140 -6.685 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -0.663 -0.040 -4.626 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.900 -0.817 -4.897 1.00 0.00 H new ATOM 165 N CYS A 13 -5.140 -4.937 -7.452 1.00 0.00 N ATOM 166 CA CYS A 13 -5.961 -5.703 -8.439 1.00 0.00 C ATOM 167 C CYS A 13 -5.715 -7.210 -8.275 1.00 0.00 C ATOM 168 O CYS A 13 -6.571 -8.017 -8.581 1.00 0.00 O ATOM 169 CB CYS A 13 -5.606 -5.252 -9.862 1.00 0.00 C ATOM 170 SG CYS A 13 -4.546 -6.479 -10.660 1.00 0.00 S ATOM 0 H CYS A 13 -4.327 -5.430 -7.082 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.018 -5.506 -8.259 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.516 -5.113 -10.445 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.098 -4.288 -9.830 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.584 -5.876 -11.293 1.00 0.00 H new ATOM 175 N LYS A 14 -4.560 -7.594 -7.784 1.00 0.00 N ATOM 176 CA LYS A 14 -4.258 -9.045 -7.582 1.00 0.00 C ATOM 177 C LYS A 14 -4.279 -9.788 -8.918 1.00 0.00 C ATOM 178 O LYS A 14 -4.880 -10.838 -9.047 1.00 0.00 O ATOM 179 CB LYS A 14 -5.288 -9.664 -6.625 1.00 0.00 C ATOM 180 CG LYS A 14 -5.260 -8.921 -5.286 1.00 0.00 C ATOM 181 CD LYS A 14 -4.116 -9.461 -4.422 1.00 0.00 C ATOM 182 CE LYS A 14 -4.101 -8.734 -3.074 1.00 0.00 C ATOM 183 NZ LYS A 14 -3.349 -7.455 -3.210 1.00 0.00 N ATOM 0 H LYS A 14 -3.809 -6.959 -7.513 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.262 -9.136 -7.148 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.285 -9.608 -7.062 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -5.067 -10.720 -6.471 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.129 -7.852 -5.454 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.211 -9.048 -4.768 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.239 -10.533 -4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.164 -9.320 -4.933 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.121 -8.536 -2.744 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.637 -9.363 -2.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.381 -6.936 -2.309 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.360 -7.659 -3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.781 -6.876 -3.959 1.00 0.00 H new ATOM 197 N GLY A 15 -3.604 -9.266 -9.909 1.00 0.00 N ATOM 198 CA GLY A 15 -3.562 -9.957 -11.230 1.00 0.00 C ATOM 199 C GLY A 15 -2.201 -10.637 -11.375 1.00 0.00 C ATOM 200 O GLY A 15 -1.169 -9.999 -11.286 1.00 0.00 O ATOM 0 H GLY A 15 -3.081 -8.392 -9.860 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -4.363 -10.693 -11.299 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -3.716 -9.241 -12.038 1.00 0.00 H new ATOM 204 N GLY A 16 -2.190 -11.927 -11.575 1.00 0.00 N ATOM 205 CA GLY A 16 -0.897 -12.658 -11.705 1.00 0.00 C ATOM 206 C GLY A 16 -0.064 -12.068 -12.845 1.00 0.00 C ATOM 207 O GLY A 16 -0.327 -12.311 -14.007 1.00 0.00 O ATOM 0 H GLY A 16 -3.024 -12.508 -11.654 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.341 -12.596 -10.770 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.086 -13.715 -11.893 1.00 0.00 H new ATOM 211 N PHE A 17 0.948 -11.304 -12.518 1.00 0.00 N ATOM 212 CA PHE A 17 1.817 -10.705 -13.576 1.00 0.00 C ATOM 213 C PHE A 17 3.222 -11.310 -13.488 1.00 0.00 C ATOM 214 O PHE A 17 3.451 -12.264 -12.769 1.00 0.00 O ATOM 215 CB PHE A 17 1.889 -9.174 -13.423 1.00 0.00 C ATOM 216 CG PHE A 17 1.955 -8.746 -11.965 1.00 0.00 C ATOM 217 CD1 PHE A 17 2.476 -9.599 -10.981 1.00 0.00 C ATOM 218 CD2 PHE A 17 1.501 -7.467 -11.603 1.00 0.00 C ATOM 219 CE1 PHE A 17 2.539 -9.175 -9.650 1.00 0.00 C ATOM 220 CE2 PHE A 17 1.569 -7.047 -10.273 1.00 0.00 C ATOM 221 CZ PHE A 17 2.087 -7.900 -9.298 1.00 0.00 C ATOM 0 H PHE A 17 1.210 -11.069 -11.561 1.00 0.00 H new ATOM 0 HA PHE A 17 1.386 -10.929 -14.552 1.00 0.00 H new ATOM 0 HB2 PHE A 17 2.766 -8.798 -13.950 1.00 0.00 H new ATOM 0 HB3 PHE A 17 1.016 -8.722 -13.894 1.00 0.00 H new ATOM 0 HD1 PHE A 17 2.829 -10.583 -11.251 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.098 -6.806 -12.356 1.00 0.00 H new ATOM 0 HE1 PHE A 17 2.938 -9.834 -8.893 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.221 -6.062 -9.999 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.139 -7.575 -8.269 1.00 0.00 H new ATOM 231 N ALA A 18 4.163 -10.767 -14.219 1.00 0.00 N ATOM 232 CA ALA A 18 5.552 -11.318 -14.181 1.00 0.00 C ATOM 233 C ALA A 18 6.486 -10.489 -15.082 1.00 0.00 C ATOM 234 O ALA A 18 7.523 -10.044 -14.629 1.00 0.00 O ATOM 235 CB ALA A 18 5.543 -12.776 -14.655 1.00 0.00 C ATOM 0 H ALA A 18 4.030 -9.968 -14.839 1.00 0.00 H new ATOM 0 HA ALA A 18 5.918 -11.269 -13.156 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.557 -13.174 -14.626 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.902 -13.367 -14.001 1.00 0.00 H new ATOM 0 HB3 ALA A 18 5.163 -12.824 -15.676 1.00 0.00 H new ATOM 241 N PRO A 19 6.107 -10.309 -16.334 1.00 0.00 N ATOM 242 CA PRO A 19 6.929 -9.543 -17.293 1.00 0.00 C ATOM 243 C PRO A 19 7.191 -8.128 -16.765 1.00 0.00 C ATOM 244 O PRO A 19 6.306 -7.475 -16.250 1.00 0.00 O ATOM 245 CB PRO A 19 6.099 -9.504 -18.584 1.00 0.00 C ATOM 246 CG PRO A 19 4.834 -10.370 -18.355 1.00 0.00 C ATOM 247 CD PRO A 19 4.848 -10.842 -16.893 1.00 0.00 C ATOM 0 HA PRO A 19 7.907 -9.997 -17.454 1.00 0.00 H new ATOM 0 HB2 PRO A 19 5.822 -8.479 -18.830 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.679 -9.888 -19.424 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.933 -9.793 -18.562 1.00 0.00 H new ATOM 0 HG3 PRO A 19 4.828 -11.224 -19.032 1.00 0.00 H new ATOM 0 HD2 PRO A 19 3.983 -10.465 -16.348 1.00 0.00 H new ATOM 0 HD3 PRO A 19 4.816 -11.930 -16.829 1.00 0.00 H new ATOM 255 N ALA A 20 8.409 -7.663 -16.885 1.00 0.00 N ATOM 256 CA ALA A 20 8.760 -6.297 -16.387 1.00 0.00 C ATOM 257 C ALA A 20 7.816 -5.249 -16.987 1.00 0.00 C ATOM 258 O ALA A 20 7.598 -4.202 -16.409 1.00 0.00 O ATOM 259 CB ALA A 20 10.200 -5.969 -16.787 1.00 0.00 C ATOM 0 H ALA A 20 9.182 -8.175 -17.310 1.00 0.00 H new ATOM 0 HA ALA A 20 8.660 -6.280 -15.302 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.460 -4.974 -16.426 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.876 -6.703 -16.348 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.291 -5.996 -17.873 1.00 0.00 H new ATOM 265 N GLU A 21 7.247 -5.522 -18.133 1.00 0.00 N ATOM 266 CA GLU A 21 6.314 -4.536 -18.751 1.00 0.00 C ATOM 267 C GLU A 21 5.014 -4.530 -17.954 1.00 0.00 C ATOM 268 O GLU A 21 4.282 -3.562 -17.948 1.00 0.00 O ATOM 269 CB GLU A 21 6.026 -4.929 -20.204 1.00 0.00 C ATOM 270 CG GLU A 21 5.527 -6.376 -20.267 1.00 0.00 C ATOM 271 CD GLU A 21 4.705 -6.581 -21.541 1.00 0.00 C ATOM 272 OE1 GLU A 21 3.536 -6.232 -21.531 1.00 0.00 O ATOM 273 OE2 GLU A 21 5.258 -7.084 -22.505 1.00 0.00 O ATOM 0 H GLU A 21 7.388 -6.381 -18.665 1.00 0.00 H new ATOM 0 HA GLU A 21 6.765 -3.544 -18.739 1.00 0.00 H new ATOM 0 HB2 GLU A 21 5.279 -4.259 -20.629 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.929 -4.821 -20.804 1.00 0.00 H new ATOM 0 HG2 GLU A 21 6.373 -7.064 -20.253 1.00 0.00 H new ATOM 0 HG3 GLU A 21 4.919 -6.600 -19.390 1.00 0.00 H new ATOM 280 N LYS A 22 4.732 -5.611 -17.278 1.00 0.00 N ATOM 281 CA LYS A 22 3.489 -5.691 -16.468 1.00 0.00 C ATOM 282 C LYS A 22 3.860 -5.888 -14.996 1.00 0.00 C ATOM 283 O LYS A 22 3.047 -6.307 -14.194 1.00 0.00 O ATOM 284 CB LYS A 22 2.640 -6.873 -16.953 1.00 0.00 C ATOM 285 CG LYS A 22 2.298 -6.692 -18.437 1.00 0.00 C ATOM 286 CD LYS A 22 0.777 -6.643 -18.614 1.00 0.00 C ATOM 287 CE LYS A 22 0.437 -6.465 -20.097 1.00 0.00 C ATOM 288 NZ LYS A 22 -0.790 -5.630 -20.230 1.00 0.00 N ATOM 0 H LYS A 22 5.316 -6.447 -17.254 1.00 0.00 H new ATOM 0 HA LYS A 22 2.916 -4.770 -16.577 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.183 -7.807 -16.807 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.725 -6.941 -16.365 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.747 -5.773 -18.814 1.00 0.00 H new ATOM 0 HG3 LYS A 22 2.715 -7.514 -19.019 1.00 0.00 H new ATOM 0 HD2 LYS A 22 0.327 -7.561 -18.235 1.00 0.00 H new ATOM 0 HD3 LYS A 22 0.360 -5.820 -18.034 1.00 0.00 H new ATOM 0 HE2 LYS A 22 1.270 -5.992 -20.617 1.00 0.00 H new ATOM 0 HE3 LYS A 22 0.280 -7.437 -20.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -1.436 -6.069 -20.917 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -1.263 -5.559 -19.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -0.529 -4.679 -20.559 1.00 0.00 H new ATOM 302 N ILE A 23 5.085 -5.592 -14.640 1.00 0.00 N ATOM 303 CA ILE A 23 5.519 -5.765 -13.224 1.00 0.00 C ATOM 304 C ILE A 23 6.282 -4.520 -12.758 1.00 0.00 C ATOM 305 O ILE A 23 7.324 -4.178 -13.284 1.00 0.00 O ATOM 306 CB ILE A 23 6.416 -7.016 -13.114 1.00 0.00 C ATOM 307 CG1 ILE A 23 5.594 -8.187 -12.557 1.00 0.00 C ATOM 308 CG2 ILE A 23 7.613 -6.753 -12.189 1.00 0.00 C ATOM 309 CD1 ILE A 23 5.178 -7.898 -11.110 1.00 0.00 C ATOM 0 H ILE A 23 5.803 -5.237 -15.272 1.00 0.00 H new ATOM 0 HA ILE A 23 4.645 -5.896 -12.587 1.00 0.00 H new ATOM 0 HB ILE A 23 6.791 -7.260 -14.108 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.709 -8.346 -13.173 1.00 0.00 H new ATOM 0 HG13 ILE A 23 6.180 -9.105 -12.599 1.00 0.00 H new ATOM 0 HG21 ILE A 23 8.230 -7.650 -12.128 1.00 0.00 H new ATOM 0 HG22 ILE A 23 8.207 -5.930 -12.588 1.00 0.00 H new ATOM 0 HG23 ILE A 23 7.253 -6.492 -11.194 1.00 0.00 H new ATOM 0 HD11 ILE A 23 4.596 -8.735 -10.725 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.068 -7.762 -10.496 1.00 0.00 H new ATOM 0 HD13 ILE A 23 4.574 -6.991 -11.079 1.00 0.00 H new ATOM 321 N VAL A 24 5.767 -3.856 -11.759 1.00 0.00 N ATOM 322 CA VAL A 24 6.444 -2.644 -11.209 1.00 0.00 C ATOM 323 C VAL A 24 6.418 -2.765 -9.688 1.00 0.00 C ATOM 324 O VAL A 24 5.446 -3.226 -9.124 1.00 0.00 O ATOM 325 CB VAL A 24 5.696 -1.374 -11.638 1.00 0.00 C ATOM 326 CG1 VAL A 24 6.638 -0.172 -11.535 1.00 0.00 C ATOM 327 CG2 VAL A 24 5.215 -1.520 -13.086 1.00 0.00 C ATOM 0 H VAL A 24 4.894 -4.105 -11.294 1.00 0.00 H new ATOM 0 HA VAL A 24 7.466 -2.576 -11.581 1.00 0.00 H new ATOM 0 HB VAL A 24 4.836 -1.224 -10.986 1.00 0.00 H new ATOM 0 HG11 VAL A 24 6.110 0.732 -11.839 1.00 0.00 H new ATOM 0 HG12 VAL A 24 6.979 -0.064 -10.505 1.00 0.00 H new ATOM 0 HG13 VAL A 24 7.498 -0.326 -12.187 1.00 0.00 H new ATOM 0 HG21 VAL A 24 4.685 -0.616 -13.386 1.00 0.00 H new ATOM 0 HG22 VAL A 24 6.073 -1.672 -13.741 1.00 0.00 H new ATOM 0 HG23 VAL A 24 4.545 -2.376 -13.162 1.00 0.00 H new ATOM 337 N ASN A 25 7.469 -2.383 -9.012 1.00 0.00 N ATOM 338 CA ASN A 25 7.466 -2.519 -7.528 1.00 0.00 C ATOM 339 C ASN A 25 7.930 -1.228 -6.857 1.00 0.00 C ATOM 340 O ASN A 25 8.996 -0.708 -7.121 1.00 0.00 O ATOM 341 CB ASN A 25 8.373 -3.676 -7.124 1.00 0.00 C ATOM 342 CG ASN A 25 8.577 -3.676 -5.605 1.00 0.00 C ATOM 343 OD1 ASN A 25 9.669 -3.909 -5.129 1.00 0.00 O ATOM 344 ND2 ASN A 25 7.566 -3.421 -4.820 1.00 0.00 N ATOM 0 H ASN A 25 8.318 -1.988 -9.417 1.00 0.00 H new ATOM 0 HA ASN A 25 6.447 -2.720 -7.198 1.00 0.00 H new ATOM 0 HB2 ASN A 25 7.933 -4.622 -7.440 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.335 -3.588 -7.628 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.694 -3.418 -3.808 1.00 0.00 H new ATOM 0 HD22 ASN A 25 6.648 -3.225 -5.218 1.00 0.00 H new ATOM 351 N SER A 26 7.110 -0.727 -5.981 1.00 0.00 N ATOM 352 CA SER A 26 7.420 0.520 -5.237 1.00 0.00 C ATOM 353 C SER A 26 6.473 0.576 -4.038 1.00 0.00 C ATOM 354 O SER A 26 5.552 -0.209 -3.945 1.00 0.00 O ATOM 355 CB SER A 26 7.199 1.730 -6.154 1.00 0.00 C ATOM 356 OG SER A 26 6.802 2.852 -5.377 1.00 0.00 O ATOM 0 H SER A 26 6.210 -1.144 -5.743 1.00 0.00 H new ATOM 0 HA SER A 26 8.457 0.536 -4.902 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.115 1.958 -6.699 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.435 1.501 -6.897 1.00 0.00 H new ATOM 0 HG SER A 26 5.856 2.765 -5.137 1.00 0.00 H new ATOM 362 N ASN A 27 6.678 1.485 -3.121 1.00 0.00 N ATOM 363 CA ASN A 27 5.770 1.566 -1.934 1.00 0.00 C ATOM 364 C ASN A 27 5.555 0.161 -1.353 1.00 0.00 C ATOM 365 O ASN A 27 4.518 -0.140 -0.793 1.00 0.00 O ATOM 366 CB ASN A 27 4.422 2.165 -2.362 1.00 0.00 C ATOM 367 CG ASN A 27 3.592 2.536 -1.127 1.00 0.00 C ATOM 368 OD1 ASN A 27 2.483 3.016 -1.252 1.00 0.00 O ATOM 369 ND2 ASN A 27 4.076 2.331 0.067 1.00 0.00 N ATOM 0 H ASN A 27 7.431 2.173 -3.140 1.00 0.00 H new ATOM 0 HA ASN A 27 6.221 2.202 -1.173 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.588 3.049 -2.977 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.875 1.448 -2.975 1.00 0.00 H new ATOM 0 HD21 ASN A 27 3.524 2.573 0.890 1.00 0.00 H new ATOM 0 HD22 ASN A 27 5.007 1.928 0.178 1.00 0.00 H new ATOM 376 N GLY A 28 6.530 -0.704 -1.492 1.00 0.00 N ATOM 377 CA GLY A 28 6.387 -2.092 -0.961 1.00 0.00 C ATOM 378 C GLY A 28 5.182 -2.768 -1.622 1.00 0.00 C ATOM 379 O GLY A 28 4.597 -3.683 -1.077 1.00 0.00 O ATOM 0 H GLY A 28 7.419 -0.507 -1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.293 -2.664 -1.160 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.256 -2.068 0.121 1.00 0.00 H new ATOM 383 N GLU A 29 4.806 -2.312 -2.790 1.00 0.00 N ATOM 384 CA GLU A 29 3.635 -2.911 -3.494 1.00 0.00 C ATOM 385 C GLU A 29 3.991 -3.206 -4.952 1.00 0.00 C ATOM 386 O GLU A 29 4.890 -2.614 -5.517 1.00 0.00 O ATOM 387 CB GLU A 29 2.466 -1.924 -3.464 1.00 0.00 C ATOM 388 CG GLU A 29 1.848 -1.898 -2.066 1.00 0.00 C ATOM 389 CD GLU A 29 1.013 -0.625 -1.901 1.00 0.00 C ATOM 390 OE1 GLU A 29 -0.162 -0.663 -2.222 1.00 0.00 O ATOM 391 OE2 GLU A 29 1.566 0.367 -1.462 1.00 0.00 O ATOM 0 H GLU A 29 5.263 -1.547 -3.287 1.00 0.00 H new ATOM 0 HA GLU A 29 3.359 -3.839 -2.992 1.00 0.00 H new ATOM 0 HB2 GLU A 29 2.812 -0.927 -3.737 1.00 0.00 H new ATOM 0 HB3 GLU A 29 1.715 -2.213 -4.199 1.00 0.00 H new ATOM 0 HG2 GLU A 29 1.222 -2.778 -1.917 1.00 0.00 H new ATOM 0 HG3 GLU A 29 2.632 -1.932 -1.309 1.00 0.00 H new ATOM 398 N LEU A 30 3.275 -4.113 -5.564 1.00 0.00 N ATOM 399 CA LEU A 30 3.537 -4.461 -6.990 1.00 0.00 C ATOM 400 C LEU A 30 2.401 -3.890 -7.847 1.00 0.00 C ATOM 401 O LEU A 30 1.248 -4.214 -7.639 1.00 0.00 O ATOM 402 CB LEU A 30 3.555 -5.986 -7.150 1.00 0.00 C ATOM 403 CG LEU A 30 4.666 -6.617 -6.298 1.00 0.00 C ATOM 404 CD1 LEU A 30 5.983 -5.873 -6.521 1.00 0.00 C ATOM 405 CD2 LEU A 30 4.285 -6.557 -4.814 1.00 0.00 C ATOM 0 H LEU A 30 2.512 -4.632 -5.131 1.00 0.00 H new ATOM 0 HA LEU A 30 4.497 -4.049 -7.301 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.589 -6.397 -6.856 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.706 -6.243 -8.198 1.00 0.00 H new ATOM 0 HG LEU A 30 4.789 -7.658 -6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 30 6.765 -6.327 -5.913 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.261 -5.933 -7.573 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.863 -4.828 -6.236 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.078 -7.006 -4.216 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.150 -5.518 -4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.356 -7.104 -4.654 1.00 0.00 H new ATOM 417 N TYR A 31 2.707 -3.049 -8.804 1.00 0.00 N ATOM 418 CA TYR A 31 1.620 -2.472 -9.659 1.00 0.00 C ATOM 419 C TYR A 31 1.733 -2.991 -11.092 1.00 0.00 C ATOM 420 O TYR A 31 2.810 -3.245 -11.597 1.00 0.00 O ATOM 421 CB TYR A 31 1.696 -0.928 -9.724 1.00 0.00 C ATOM 422 CG TYR A 31 2.359 -0.322 -8.505 1.00 0.00 C ATOM 423 CD1 TYR A 31 3.706 -0.578 -8.231 1.00 0.00 C ATOM 424 CD2 TYR A 31 1.628 0.534 -7.665 1.00 0.00 C ATOM 425 CE1 TYR A 31 4.316 0.013 -7.127 1.00 0.00 C ATOM 426 CE2 TYR A 31 2.244 1.121 -6.556 1.00 0.00 C ATOM 427 CZ TYR A 31 3.586 0.862 -6.289 1.00 0.00 C ATOM 428 OH TYR A 31 4.192 1.451 -5.203 1.00 0.00 O ATOM 0 H TYR A 31 3.652 -2.739 -9.030 1.00 0.00 H new ATOM 0 HA TYR A 31 0.677 -2.776 -9.204 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.248 -0.633 -10.617 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.689 -0.523 -9.823 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.273 -1.234 -8.875 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.589 0.739 -7.876 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.357 -0.185 -6.917 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.680 1.775 -5.907 1.00 0.00 H new ATOM 0 HH TYR A 31 4.303 0.787 -4.490 1.00 0.00 H new ATOM 438 N HIS A 32 0.615 -3.097 -11.755 1.00 0.00 N ATOM 439 CA HIS A 32 0.602 -3.538 -13.180 1.00 0.00 C ATOM 440 C HIS A 32 0.916 -2.325 -14.037 1.00 0.00 C ATOM 441 O HIS A 32 1.029 -1.221 -13.541 1.00 0.00 O ATOM 442 CB HIS A 32 -0.805 -3.993 -13.578 1.00 0.00 C ATOM 443 CG HIS A 32 -0.956 -5.472 -13.437 1.00 0.00 C ATOM 444 ND1 HIS A 32 -1.785 -6.015 -12.484 1.00 0.00 N ATOM 445 CD2 HIS A 32 -0.430 -6.529 -14.133 1.00 0.00 C ATOM 446 CE1 HIS A 32 -1.743 -7.349 -12.621 1.00 0.00 C ATOM 447 NE2 HIS A 32 -0.932 -7.718 -13.615 1.00 0.00 N ATOM 0 H HIS A 32 -0.305 -2.894 -11.364 1.00 0.00 H new ATOM 0 HA HIS A 32 1.317 -4.349 -13.313 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -1.543 -3.489 -12.954 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -1.006 -3.701 -14.609 1.00 0.00 H new ATOM 0 HD2 HIS A 32 0.266 -6.451 -14.955 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -2.297 -8.040 -12.003 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -0.725 -8.667 -13.927 1.00 0.00 H new ATOM 455 N GLU A 33 0.993 -2.497 -15.321 1.00 0.00 N ATOM 456 CA GLU A 33 1.226 -1.322 -16.189 1.00 0.00 C ATOM 457 C GLU A 33 -0.107 -0.576 -16.318 1.00 0.00 C ATOM 458 O GLU A 33 -0.240 0.362 -17.074 1.00 0.00 O ATOM 459 CB GLU A 33 1.723 -1.765 -17.571 1.00 0.00 C ATOM 460 CG GLU A 33 0.990 -3.036 -18.010 1.00 0.00 C ATOM 461 CD GLU A 33 1.074 -3.177 -19.531 1.00 0.00 C ATOM 462 OE1 GLU A 33 2.122 -3.576 -20.013 1.00 0.00 O ATOM 463 OE2 GLU A 33 0.088 -2.887 -20.188 1.00 0.00 O ATOM 0 H GLU A 33 0.906 -3.392 -15.803 1.00 0.00 H new ATOM 0 HA GLU A 33 1.989 -0.675 -15.757 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.557 -0.970 -18.298 1.00 0.00 H new ATOM 0 HB3 GLU A 33 2.797 -1.948 -17.539 1.00 0.00 H new ATOM 0 HG2 GLU A 33 1.433 -3.908 -17.529 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -0.053 -2.994 -17.696 1.00 0.00 H new ATOM 470 N GLN A 34 -1.094 -1.004 -15.568 1.00 0.00 N ATOM 471 CA GLN A 34 -2.429 -0.346 -15.615 1.00 0.00 C ATOM 472 C GLN A 34 -3.110 -0.498 -14.251 1.00 0.00 C ATOM 473 O GLN A 34 -4.267 -0.862 -14.153 1.00 0.00 O ATOM 474 CB GLN A 34 -3.287 -0.997 -16.710 1.00 0.00 C ATOM 475 CG GLN A 34 -4.141 0.070 -17.406 1.00 0.00 C ATOM 476 CD GLN A 34 -5.224 0.575 -16.447 1.00 0.00 C ATOM 477 OE1 GLN A 34 -4.950 1.550 -15.624 1.00 0.00 O flip ATOM 478 NE2 GLN A 34 -6.331 0.076 -16.448 1.00 0.00 N flip ATOM 0 H GLN A 34 -1.027 -1.789 -14.920 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.312 0.713 -15.844 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.647 -1.495 -17.438 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -3.929 -1.762 -16.274 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.512 0.900 -17.728 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -4.601 -0.347 -18.302 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -6.546 -0.686 -17.091 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -7.046 0.419 -15.806 1.00 0.00 H new ATOM 487 N CYS A 35 -2.395 -0.208 -13.197 1.00 0.00 N ATOM 488 CA CYS A 35 -2.981 -0.317 -11.831 1.00 0.00 C ATOM 489 C CYS A 35 -2.355 0.758 -10.935 1.00 0.00 C ATOM 490 O CYS A 35 -2.632 0.824 -9.754 1.00 0.00 O ATOM 491 CB CYS A 35 -2.671 -1.696 -11.233 1.00 0.00 C ATOM 492 SG CYS A 35 -3.583 -3.001 -12.101 1.00 0.00 S ATOM 0 H CYS A 35 -1.424 0.102 -13.225 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.061 -0.183 -11.893 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.601 -1.892 -11.297 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.934 -1.705 -10.175 1.00 0.00 H new ATOM 0 HG CYS A 35 -4.226 -2.486 -13.106 1.00 0.00 H new ATOM 497 N PHE A 36 -1.507 1.599 -11.484 1.00 0.00 N ATOM 498 CA PHE A 36 -0.860 2.666 -10.662 1.00 0.00 C ATOM 499 C PHE A 36 -1.930 3.404 -9.837 1.00 0.00 C ATOM 500 O PHE A 36 -2.682 4.202 -10.359 1.00 0.00 O ATOM 501 CB PHE A 36 -0.163 3.646 -11.611 1.00 0.00 C ATOM 502 CG PHE A 36 1.083 3.021 -12.218 1.00 0.00 C ATOM 503 CD1 PHE A 36 1.387 1.666 -12.011 1.00 0.00 C ATOM 504 CD2 PHE A 36 1.937 3.813 -12.997 1.00 0.00 C ATOM 505 CE1 PHE A 36 2.539 1.111 -12.580 1.00 0.00 C ATOM 506 CE2 PHE A 36 3.089 3.255 -13.565 1.00 0.00 C ATOM 507 CZ PHE A 36 3.388 1.905 -13.356 1.00 0.00 C ATOM 0 H PHE A 36 -1.237 1.590 -12.468 1.00 0.00 H new ATOM 0 HA PHE A 36 -0.133 2.229 -9.978 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -0.850 3.941 -12.404 1.00 0.00 H new ATOM 0 HB3 PHE A 36 0.107 4.553 -11.070 1.00 0.00 H new ATOM 0 HD1 PHE A 36 0.731 1.051 -11.412 1.00 0.00 H new ATOM 0 HD2 PHE A 36 1.706 4.855 -13.160 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.772 0.069 -12.419 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.746 3.867 -14.164 1.00 0.00 H new ATOM 0 HZ PHE A 36 4.276 1.475 -13.795 1.00 0.00 H new ATOM 517 N VAL A 37 -2.014 3.127 -8.553 1.00 0.00 N ATOM 518 CA VAL A 37 -3.054 3.795 -7.698 1.00 0.00 C ATOM 519 C VAL A 37 -2.416 4.749 -6.684 1.00 0.00 C ATOM 520 O VAL A 37 -1.236 4.692 -6.399 1.00 0.00 O ATOM 521 CB VAL A 37 -3.850 2.743 -6.921 1.00 0.00 C ATOM 522 CG1 VAL A 37 -5.015 2.234 -7.772 1.00 0.00 C ATOM 523 CG2 VAL A 37 -2.939 1.572 -6.562 1.00 0.00 C ATOM 0 H VAL A 37 -1.409 2.469 -8.061 1.00 0.00 H new ATOM 0 HA VAL A 37 -3.707 4.359 -8.364 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.241 3.197 -6.010 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.576 1.486 -7.211 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.672 3.066 -8.024 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -4.628 1.787 -8.688 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.508 0.825 -6.009 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -2.544 1.125 -7.474 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -2.114 1.929 -5.946 1.00 0.00 H new ATOM 533 N CYS A 38 -3.223 5.617 -6.130 1.00 0.00 N ATOM 534 CA CYS A 38 -2.738 6.597 -5.109 1.00 0.00 C ATOM 535 C CYS A 38 -2.958 6.012 -3.706 1.00 0.00 C ATOM 536 O CYS A 38 -4.061 5.679 -3.336 1.00 0.00 O ATOM 537 CB CYS A 38 -3.551 7.887 -5.261 1.00 0.00 C ATOM 538 SG CYS A 38 -2.886 9.193 -4.196 1.00 0.00 S ATOM 0 H CYS A 38 -4.217 5.690 -6.346 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.677 6.803 -5.249 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.532 8.214 -6.301 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.594 7.698 -5.005 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.548 10.294 -4.394 1.00 0.00 H new ATOM 543 N ALA A 39 -1.922 5.875 -2.922 1.00 0.00 N ATOM 544 CA ALA A 39 -2.090 5.300 -1.545 1.00 0.00 C ATOM 545 C ALA A 39 -3.235 6.008 -0.807 1.00 0.00 C ATOM 546 O ALA A 39 -3.779 5.487 0.148 1.00 0.00 O ATOM 547 CB ALA A 39 -0.796 5.475 -0.744 1.00 0.00 C ATOM 0 H ALA A 39 -0.967 6.134 -3.170 1.00 0.00 H new ATOM 0 HA ALA A 39 -2.323 4.240 -1.641 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -0.926 5.055 0.254 1.00 0.00 H new ATOM 0 HB2 ALA A 39 0.019 4.959 -1.252 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -0.559 6.536 -0.663 1.00 0.00 H new ATOM 553 N GLN A 40 -3.597 7.191 -1.233 1.00 0.00 N ATOM 554 CA GLN A 40 -4.697 7.933 -0.547 1.00 0.00 C ATOM 555 C GLN A 40 -6.004 7.784 -1.334 1.00 0.00 C ATOM 556 O GLN A 40 -6.893 7.054 -0.938 1.00 0.00 O ATOM 557 CB GLN A 40 -4.326 9.417 -0.443 1.00 0.00 C ATOM 558 CG GLN A 40 -2.802 9.573 -0.440 1.00 0.00 C ATOM 559 CD GLN A 40 -2.207 8.856 0.775 1.00 0.00 C ATOM 560 OE1 GLN A 40 -1.133 8.131 0.625 1.00 0.00 O flip ATOM 561 NE2 GLN A 40 -2.722 8.957 1.870 1.00 0.00 N flip ATOM 0 H GLN A 40 -3.178 7.675 -2.027 1.00 0.00 H new ATOM 0 HA GLN A 40 -4.836 7.520 0.452 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -4.755 9.968 -1.280 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -4.746 9.843 0.468 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.384 9.160 -1.358 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.536 10.630 -0.416 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -3.562 9.524 1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.315 8.475 2.672 1.00 0.00 H new ATOM 570 N CYS A 41 -6.134 8.472 -2.440 1.00 0.00 N ATOM 571 CA CYS A 41 -7.393 8.370 -3.243 1.00 0.00 C ATOM 572 C CYS A 41 -7.465 6.997 -3.918 1.00 0.00 C ATOM 573 O CYS A 41 -8.505 6.585 -4.395 1.00 0.00 O ATOM 574 CB CYS A 41 -7.416 9.472 -4.308 1.00 0.00 C ATOM 575 SG CYS A 41 -6.296 9.041 -5.665 1.00 0.00 S ATOM 0 H CYS A 41 -5.426 9.099 -2.822 1.00 0.00 H new ATOM 0 HA CYS A 41 -8.252 8.490 -2.583 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.429 9.601 -4.688 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.118 10.423 -3.867 1.00 0.00 H new ATOM 0 HG CYS A 41 -5.478 10.028 -5.883 1.00 0.00 H new ATOM 580 N PHE A 42 -6.367 6.292 -3.954 1.00 0.00 N ATOM 581 CA PHE A 42 -6.342 4.939 -4.593 1.00 0.00 C ATOM 582 C PHE A 42 -6.827 5.024 -6.038 1.00 0.00 C ATOM 583 O PHE A 42 -7.165 4.027 -6.646 1.00 0.00 O ATOM 584 CB PHE A 42 -7.225 3.967 -3.805 1.00 0.00 C ATOM 585 CG PHE A 42 -6.389 2.786 -3.365 1.00 0.00 C ATOM 586 CD1 PHE A 42 -5.472 2.929 -2.316 1.00 0.00 C ATOM 587 CD2 PHE A 42 -6.525 1.551 -4.012 1.00 0.00 C ATOM 588 CE1 PHE A 42 -4.694 1.838 -1.913 1.00 0.00 C ATOM 589 CE2 PHE A 42 -5.746 0.460 -3.608 1.00 0.00 C ATOM 590 CZ PHE A 42 -4.830 0.603 -2.558 1.00 0.00 C ATOM 0 H PHE A 42 -5.475 6.597 -3.564 1.00 0.00 H new ATOM 0 HA PHE A 42 -5.315 4.573 -4.587 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -7.655 4.468 -2.937 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -8.057 3.630 -4.423 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -5.365 3.881 -1.818 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -7.231 1.440 -4.822 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -3.988 1.949 -1.103 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -5.851 -0.492 -4.106 1.00 0.00 H new ATOM 0 HZ PHE A 42 -4.229 -0.239 -2.246 1.00 0.00 H new ATOM 600 N GLN A 43 -6.847 6.201 -6.604 1.00 0.00 N ATOM 601 CA GLN A 43 -7.286 6.332 -8.017 1.00 0.00 C ATOM 602 C GLN A 43 -6.275 5.588 -8.886 1.00 0.00 C ATOM 603 O GLN A 43 -5.092 5.873 -8.844 1.00 0.00 O ATOM 604 CB GLN A 43 -7.324 7.812 -8.411 1.00 0.00 C ATOM 605 CG GLN A 43 -7.928 7.960 -9.811 1.00 0.00 C ATOM 606 CD GLN A 43 -8.278 9.428 -10.069 1.00 0.00 C ATOM 607 OE1 GLN A 43 -7.572 10.319 -9.638 1.00 0.00 O ATOM 608 NE2 GLN A 43 -9.346 9.720 -10.759 1.00 0.00 N ATOM 0 H GLN A 43 -6.579 7.073 -6.148 1.00 0.00 H new ATOM 0 HA GLN A 43 -8.284 5.914 -8.151 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -7.915 8.375 -7.689 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.317 8.229 -8.393 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -7.221 7.607 -10.562 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -8.822 7.342 -9.899 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -9.939 8.973 -11.121 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -9.588 10.695 -10.936 1.00 0.00 H new ATOM 617 N GLN A 44 -6.720 4.620 -9.647 1.00 0.00 N ATOM 618 CA GLN A 44 -5.778 3.840 -10.494 1.00 0.00 C ATOM 619 C GLN A 44 -5.362 4.658 -11.712 1.00 0.00 C ATOM 620 O GLN A 44 -5.968 5.657 -12.047 1.00 0.00 O ATOM 621 CB GLN A 44 -6.444 2.543 -10.956 1.00 0.00 C ATOM 622 CG GLN A 44 -7.927 2.787 -11.254 1.00 0.00 C ATOM 623 CD GLN A 44 -8.393 1.827 -12.350 1.00 0.00 C ATOM 624 OE1 GLN A 44 -8.696 2.243 -13.451 1.00 0.00 O ATOM 625 NE2 GLN A 44 -8.462 0.549 -12.095 1.00 0.00 N ATOM 0 H GLN A 44 -7.698 4.339 -9.716 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.893 3.604 -9.903 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -5.943 2.166 -11.848 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -6.341 1.778 -10.186 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -8.519 2.639 -10.351 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -8.080 3.819 -11.571 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -8.208 0.199 -11.171 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.770 -0.100 -12.819 1.00 0.00 H new ATOM 634 N PHE A 45 -4.325 4.227 -12.371 1.00 0.00 N ATOM 635 CA PHE A 45 -3.827 4.949 -13.573 1.00 0.00 C ATOM 636 C PHE A 45 -3.025 3.972 -14.442 1.00 0.00 C ATOM 637 O PHE A 45 -2.450 3.029 -13.930 1.00 0.00 O ATOM 638 CB PHE A 45 -2.924 6.108 -13.126 1.00 0.00 C ATOM 639 CG PHE A 45 -3.778 7.268 -12.669 1.00 0.00 C ATOM 640 CD1 PHE A 45 -4.511 8.007 -13.605 1.00 0.00 C ATOM 641 CD2 PHE A 45 -3.837 7.604 -11.310 1.00 0.00 C ATOM 642 CE1 PHE A 45 -5.304 9.081 -13.184 1.00 0.00 C ATOM 643 CE2 PHE A 45 -4.630 8.680 -10.890 1.00 0.00 C ATOM 644 CZ PHE A 45 -5.362 9.417 -11.828 1.00 0.00 C ATOM 0 H PHE A 45 -3.793 3.392 -12.124 1.00 0.00 H new ATOM 0 HA PHE A 45 -4.664 5.345 -14.147 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.271 5.782 -12.316 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.280 6.419 -13.949 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -4.465 7.748 -14.653 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -3.272 7.034 -10.587 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -5.871 9.650 -13.906 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -4.676 8.941 -9.843 1.00 0.00 H new ATOM 0 HZ PHE A 45 -5.973 10.247 -11.504 1.00 0.00 H new ATOM 654 N PRO A 46 -3.008 4.222 -15.730 1.00 0.00 N ATOM 655 CA PRO A 46 -2.275 3.368 -16.685 1.00 0.00 C ATOM 656 C PRO A 46 -0.771 3.412 -16.390 1.00 0.00 C ATOM 657 O PRO A 46 -0.343 3.928 -15.374 1.00 0.00 O ATOM 658 CB PRO A 46 -2.571 3.977 -18.062 1.00 0.00 C ATOM 659 CG PRO A 46 -3.440 5.242 -17.843 1.00 0.00 C ATOM 660 CD PRO A 46 -3.714 5.366 -16.336 1.00 0.00 C ATOM 0 HA PRO A 46 -2.578 2.323 -16.625 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -1.643 4.234 -18.573 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -3.094 3.259 -18.693 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -2.924 6.129 -18.212 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -4.376 5.164 -18.397 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -3.343 6.313 -15.943 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.782 5.329 -16.124 1.00 0.00 H new ATOM 668 N GLU A 47 0.034 2.887 -17.276 1.00 0.00 N ATOM 669 CA GLU A 47 1.509 2.911 -17.061 1.00 0.00 C ATOM 670 C GLU A 47 2.002 4.335 -17.311 1.00 0.00 C ATOM 671 O GLU A 47 2.931 4.568 -18.063 1.00 0.00 O ATOM 672 CB GLU A 47 2.190 1.944 -18.035 1.00 0.00 C ATOM 673 CG GLU A 47 1.706 2.218 -19.463 1.00 0.00 C ATOM 674 CD GLU A 47 0.636 1.195 -19.855 1.00 0.00 C ATOM 675 OE1 GLU A 47 1.002 0.154 -20.376 1.00 0.00 O ATOM 676 OE2 GLU A 47 -0.530 1.471 -19.628 1.00 0.00 O ATOM 0 H GLU A 47 -0.269 2.441 -18.142 1.00 0.00 H new ATOM 0 HA GLU A 47 1.749 2.604 -16.043 1.00 0.00 H new ATOM 0 HB2 GLU A 47 3.272 2.060 -17.980 1.00 0.00 H new ATOM 0 HB3 GLU A 47 1.965 0.914 -17.756 1.00 0.00 H new ATOM 0 HG2 GLU A 47 1.299 3.227 -19.531 1.00 0.00 H new ATOM 0 HG3 GLU A 47 2.545 2.165 -20.157 1.00 0.00 H new ATOM 683 N GLY A 48 1.364 5.291 -16.694 1.00 0.00 N ATOM 684 CA GLY A 48 1.762 6.716 -16.897 1.00 0.00 C ATOM 685 C GLY A 48 2.916 7.082 -15.965 1.00 0.00 C ATOM 686 O GLY A 48 3.337 8.223 -15.917 1.00 0.00 O ATOM 0 H GLY A 48 0.581 5.148 -16.056 1.00 0.00 H new ATOM 0 HA2 GLY A 48 2.059 6.874 -17.934 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.910 7.369 -16.706 1.00 0.00 H new ATOM 690 N LEU A 49 3.427 6.134 -15.220 1.00 0.00 N ATOM 691 CA LEU A 49 4.551 6.440 -14.285 1.00 0.00 C ATOM 692 C LEU A 49 4.177 7.677 -13.464 1.00 0.00 C ATOM 693 O LEU A 49 4.834 8.700 -13.514 1.00 0.00 O ATOM 694 CB LEU A 49 5.833 6.701 -15.090 1.00 0.00 C ATOM 695 CG LEU A 49 7.043 6.139 -14.334 1.00 0.00 C ATOM 696 CD1 LEU A 49 8.241 6.046 -15.281 1.00 0.00 C ATOM 697 CD2 LEU A 49 7.392 7.061 -13.160 1.00 0.00 C ATOM 0 H LEU A 49 3.115 5.163 -15.219 1.00 0.00 H new ATOM 0 HA LEU A 49 4.728 5.598 -13.616 1.00 0.00 H new ATOM 0 HB2 LEU A 49 5.758 6.235 -16.073 1.00 0.00 H new ATOM 0 HB3 LEU A 49 5.959 7.771 -15.253 1.00 0.00 H new ATOM 0 HG LEU A 49 6.800 5.146 -13.955 1.00 0.00 H new ATOM 0 HD11 LEU A 49 9.100 5.646 -14.742 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.996 5.387 -16.114 1.00 0.00 H new ATOM 0 HD13 LEU A 49 8.481 7.038 -15.662 1.00 0.00 H new ATOM 0 HD21 LEU A 49 8.252 6.659 -12.625 1.00 0.00 H new ATOM 0 HD22 LEU A 49 7.632 8.055 -13.537 1.00 0.00 H new ATOM 0 HD23 LEU A 49 6.541 7.125 -12.482 1.00 0.00 H new ATOM 709 N PHE A 50 3.110 7.586 -12.717 1.00 0.00 N ATOM 710 CA PHE A 50 2.659 8.741 -11.895 1.00 0.00 C ATOM 711 C PHE A 50 3.672 9.024 -10.776 1.00 0.00 C ATOM 712 O PHE A 50 4.731 9.566 -11.028 1.00 0.00 O ATOM 713 CB PHE A 50 1.263 8.453 -11.319 1.00 0.00 C ATOM 714 CG PHE A 50 1.234 7.171 -10.495 1.00 0.00 C ATOM 715 CD1 PHE A 50 2.351 6.321 -10.415 1.00 0.00 C ATOM 716 CD2 PHE A 50 0.065 6.839 -9.799 1.00 0.00 C ATOM 717 CE1 PHE A 50 2.292 5.159 -9.644 1.00 0.00 C ATOM 718 CE2 PHE A 50 0.009 5.675 -9.029 1.00 0.00 C ATOM 719 CZ PHE A 50 1.123 4.834 -8.949 1.00 0.00 C ATOM 0 H PHE A 50 2.527 6.752 -12.642 1.00 0.00 H new ATOM 0 HA PHE A 50 2.597 9.630 -12.523 1.00 0.00 H new ATOM 0 HB2 PHE A 50 0.949 9.291 -10.696 1.00 0.00 H new ATOM 0 HB3 PHE A 50 0.544 8.375 -12.135 1.00 0.00 H new ATOM 0 HD1 PHE A 50 3.256 6.567 -10.951 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -0.798 7.486 -9.858 1.00 0.00 H new ATOM 0 HE1 PHE A 50 3.152 4.509 -9.584 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.896 5.424 -8.495 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.081 3.935 -8.352 1.00 0.00 H new ATOM 729 N TYR A 51 3.369 8.685 -9.544 1.00 0.00 N ATOM 730 CA TYR A 51 4.343 8.970 -8.455 1.00 0.00 C ATOM 731 C TYR A 51 4.316 7.878 -7.373 1.00 0.00 C ATOM 732 O TYR A 51 4.130 8.159 -6.204 1.00 0.00 O ATOM 733 CB TYR A 51 4.011 10.330 -7.832 1.00 0.00 C ATOM 734 CG TYR A 51 4.848 11.399 -8.493 1.00 0.00 C ATOM 735 CD1 TYR A 51 6.196 11.538 -8.147 1.00 0.00 C ATOM 736 CD2 TYR A 51 4.279 12.245 -9.452 1.00 0.00 C ATOM 737 CE1 TYR A 51 6.978 12.523 -8.759 1.00 0.00 C ATOM 738 CE2 TYR A 51 5.060 13.231 -10.065 1.00 0.00 C ATOM 739 CZ TYR A 51 6.409 13.372 -9.718 1.00 0.00 C ATOM 740 OH TYR A 51 7.179 14.344 -10.320 1.00 0.00 O ATOM 0 H TYR A 51 2.503 8.231 -9.254 1.00 0.00 H new ATOM 0 HA TYR A 51 5.346 8.986 -8.882 1.00 0.00 H new ATOM 0 HB2 TYR A 51 2.951 10.552 -7.958 1.00 0.00 H new ATOM 0 HB3 TYR A 51 4.207 10.309 -6.760 1.00 0.00 H new ATOM 0 HD1 TYR A 51 6.633 10.884 -7.407 1.00 0.00 H new ATOM 0 HD2 TYR A 51 3.238 12.137 -9.719 1.00 0.00 H new ATOM 0 HE1 TYR A 51 8.019 12.629 -8.493 1.00 0.00 H new ATOM 0 HE2 TYR A 51 4.622 13.883 -10.806 1.00 0.00 H new ATOM 0 HH TYR A 51 6.632 14.845 -10.961 1.00 0.00 H new ATOM 750 N GLU A 52 4.541 6.640 -7.738 1.00 0.00 N ATOM 751 CA GLU A 52 4.569 5.563 -6.702 1.00 0.00 C ATOM 752 C GLU A 52 5.935 5.629 -6.010 1.00 0.00 C ATOM 753 O GLU A 52 6.931 5.935 -6.637 1.00 0.00 O ATOM 754 CB GLU A 52 4.369 4.184 -7.350 1.00 0.00 C ATOM 755 CG GLU A 52 5.369 3.985 -8.496 1.00 0.00 C ATOM 756 CD GLU A 52 5.165 2.601 -9.124 1.00 0.00 C ATOM 757 OE1 GLU A 52 4.041 2.293 -9.486 1.00 0.00 O ATOM 758 OE2 GLU A 52 6.138 1.874 -9.235 1.00 0.00 O ATOM 0 H GLU A 52 4.705 6.331 -8.696 1.00 0.00 H new ATOM 0 HA GLU A 52 3.763 5.708 -5.982 1.00 0.00 H new ATOM 0 HB2 GLU A 52 4.501 3.401 -6.603 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.350 4.096 -7.728 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.233 4.761 -9.249 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.389 4.079 -8.122 1.00 0.00 H new ATOM 765 N PHE A 53 6.003 5.376 -4.728 1.00 0.00 N ATOM 766 CA PHE A 53 7.327 5.469 -4.035 1.00 0.00 C ATOM 767 C PHE A 53 7.386 4.526 -2.834 1.00 0.00 C ATOM 768 O PHE A 53 6.386 4.219 -2.219 1.00 0.00 O ATOM 769 CB PHE A 53 7.529 6.907 -3.550 1.00 0.00 C ATOM 770 CG PHE A 53 8.481 7.629 -4.479 1.00 0.00 C ATOM 771 CD1 PHE A 53 9.860 7.419 -4.364 1.00 0.00 C ATOM 772 CD2 PHE A 53 7.985 8.506 -5.453 1.00 0.00 C ATOM 773 CE1 PHE A 53 10.744 8.085 -5.222 1.00 0.00 C ATOM 774 CE2 PHE A 53 8.870 9.171 -6.311 1.00 0.00 C ATOM 775 CZ PHE A 53 10.250 8.960 -6.195 1.00 0.00 C ATOM 0 H PHE A 53 5.214 5.113 -4.137 1.00 0.00 H new ATOM 0 HA PHE A 53 8.110 5.184 -4.737 1.00 0.00 H new ATOM 0 HB2 PHE A 53 6.572 7.428 -3.517 1.00 0.00 H new ATOM 0 HB3 PHE A 53 7.926 6.906 -2.535 1.00 0.00 H new ATOM 0 HD1 PHE A 53 10.242 6.743 -3.613 1.00 0.00 H new ATOM 0 HD2 PHE A 53 6.921 8.669 -5.542 1.00 0.00 H new ATOM 0 HE1 PHE A 53 11.808 7.923 -5.132 1.00 0.00 H new ATOM 0 HE2 PHE A 53 8.488 9.847 -7.062 1.00 0.00 H new ATOM 0 HZ PHE A 53 10.932 9.473 -6.857 1.00 0.00 H new ATOM 785 N GLU A 54 8.569 4.080 -2.491 1.00 0.00 N ATOM 786 CA GLU A 54 8.732 3.164 -1.324 1.00 0.00 C ATOM 787 C GLU A 54 8.214 3.851 -0.057 1.00 0.00 C ATOM 788 O GLU A 54 8.667 4.915 0.316 1.00 0.00 O ATOM 789 CB GLU A 54 10.213 2.813 -1.149 1.00 0.00 C ATOM 790 CG GLU A 54 11.079 4.044 -1.434 1.00 0.00 C ATOM 791 CD GLU A 54 11.668 3.945 -2.845 1.00 0.00 C ATOM 792 OE1 GLU A 54 10.975 4.306 -3.783 1.00 0.00 O ATOM 793 OE2 GLU A 54 12.800 3.507 -2.963 1.00 0.00 O ATOM 0 H GLU A 54 9.436 4.315 -2.975 1.00 0.00 H new ATOM 0 HA GLU A 54 8.163 2.251 -1.499 1.00 0.00 H new ATOM 0 HB2 GLU A 54 10.394 2.458 -0.135 1.00 0.00 H new ATOM 0 HB3 GLU A 54 10.486 2.002 -1.824 1.00 0.00 H new ATOM 0 HG2 GLU A 54 10.481 4.951 -1.342 1.00 0.00 H new ATOM 0 HG3 GLU A 54 11.881 4.115 -0.699 1.00 0.00 H new ATOM 800 N GLY A 55 7.255 3.250 0.595 1.00 0.00 N ATOM 801 CA GLY A 55 6.681 3.850 1.830 1.00 0.00 C ATOM 802 C GLY A 55 5.296 4.408 1.508 1.00 0.00 C ATOM 803 O GLY A 55 4.360 4.245 2.265 1.00 0.00 O ATOM 0 H GLY A 55 6.842 2.359 0.320 1.00 0.00 H new ATOM 0 HA2 GLY A 55 6.612 3.099 2.617 1.00 0.00 H new ATOM 0 HA3 GLY A 55 7.330 4.643 2.202 1.00 0.00 H new ATOM 807 N ARG A 56 5.165 5.060 0.382 1.00 0.00 N ATOM 808 CA ARG A 56 3.840 5.634 -0.008 1.00 0.00 C ATOM 809 C ARG A 56 3.757 5.781 -1.533 1.00 0.00 C ATOM 810 O ARG A 56 4.708 6.172 -2.181 1.00 0.00 O ATOM 811 CB ARG A 56 3.665 7.008 0.645 1.00 0.00 C ATOM 812 CG ARG A 56 2.839 6.874 1.931 1.00 0.00 C ATOM 813 CD ARG A 56 3.576 7.554 3.088 1.00 0.00 C ATOM 814 NE ARG A 56 3.708 9.012 2.797 1.00 0.00 N ATOM 815 CZ ARG A 56 4.046 9.847 3.741 1.00 0.00 C ATOM 816 NH1 ARG A 56 4.286 9.416 4.948 1.00 0.00 N ATOM 817 NH2 ARG A 56 4.145 11.119 3.474 1.00 0.00 N ATOM 0 H ARG A 56 5.919 5.221 -0.286 1.00 0.00 H new ATOM 0 HA ARG A 56 3.050 4.963 0.330 1.00 0.00 H new ATOM 0 HB2 ARG A 56 4.640 7.439 0.872 1.00 0.00 H new ATOM 0 HB3 ARG A 56 3.169 7.689 -0.047 1.00 0.00 H new ATOM 0 HG2 ARG A 56 1.858 7.329 1.794 1.00 0.00 H new ATOM 0 HG3 ARG A 56 2.673 5.821 2.161 1.00 0.00 H new ATOM 0 HD2 ARG A 56 3.031 7.405 4.020 1.00 0.00 H new ATOM 0 HD3 ARG A 56 4.561 7.107 3.220 1.00 0.00 H new ATOM 0 HE ARG A 56 3.533 9.358 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 56 4.210 8.421 5.159 1.00 0.00 H new ATOM 0 HH12 ARG A 56 4.550 10.074 5.681 1.00 0.00 H new ATOM 0 HH21 ARG A 56 3.959 11.458 2.530 1.00 0.00 H new ATOM 0 HH22 ARG A 56 4.409 11.775 4.209 1.00 0.00 H new ATOM 831 N LYS A 57 2.616 5.490 -2.105 1.00 0.00 N ATOM 832 CA LYS A 57 2.450 5.629 -3.585 1.00 0.00 C ATOM 833 C LYS A 57 1.504 6.800 -3.870 1.00 0.00 C ATOM 834 O LYS A 57 0.535 7.005 -3.165 1.00 0.00 O ATOM 835 CB LYS A 57 1.847 4.341 -4.163 1.00 0.00 C ATOM 836 CG LYS A 57 0.450 4.132 -3.572 1.00 0.00 C ATOM 837 CD LYS A 57 0.197 2.642 -3.326 1.00 0.00 C ATOM 838 CE LYS A 57 -0.976 2.179 -4.189 1.00 0.00 C ATOM 839 NZ LYS A 57 -1.783 1.177 -3.436 1.00 0.00 N ATOM 0 H LYS A 57 1.788 5.161 -1.609 1.00 0.00 H new ATOM 0 HA LYS A 57 3.421 5.810 -4.046 1.00 0.00 H new ATOM 0 HB2 LYS A 57 1.789 4.407 -5.249 1.00 0.00 H new ATOM 0 HB3 LYS A 57 2.485 3.489 -3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 57 0.357 4.683 -2.636 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -0.304 4.529 -4.252 1.00 0.00 H new ATOM 0 HD2 LYS A 57 1.090 2.065 -3.567 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -0.021 2.468 -2.272 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -1.598 3.031 -4.463 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -0.608 1.742 -5.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -2.139 0.454 -4.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -1.188 0.725 -2.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -2.586 1.652 -2.976 1.00 0.00 H new ATOM 853 N TYR A 58 1.771 7.573 -4.888 1.00 0.00 N ATOM 854 CA TYR A 58 0.875 8.728 -5.196 1.00 0.00 C ATOM 855 C TYR A 58 0.629 8.830 -6.696 1.00 0.00 C ATOM 856 O TYR A 58 1.367 8.293 -7.500 1.00 0.00 O ATOM 857 CB TYR A 58 1.532 10.024 -4.724 1.00 0.00 C ATOM 858 CG TYR A 58 1.713 9.982 -3.230 1.00 0.00 C ATOM 859 CD1 TYR A 58 0.601 10.071 -2.383 1.00 0.00 C ATOM 860 CD2 TYR A 58 2.998 9.859 -2.694 1.00 0.00 C ATOM 861 CE1 TYR A 58 0.780 10.038 -0.995 1.00 0.00 C ATOM 862 CE2 TYR A 58 3.176 9.828 -1.309 1.00 0.00 C ATOM 863 CZ TYR A 58 2.067 9.917 -0.459 1.00 0.00 C ATOM 864 OH TYR A 58 2.241 9.888 0.908 1.00 0.00 O ATOM 0 H TYR A 58 2.565 7.457 -5.517 1.00 0.00 H new ATOM 0 HA TYR A 58 -0.074 8.573 -4.683 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.497 10.154 -5.214 1.00 0.00 H new ATOM 0 HB3 TYR A 58 0.915 10.879 -5.002 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -0.391 10.165 -2.799 1.00 0.00 H new ATOM 0 HD2 TYR A 58 3.853 9.788 -3.350 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -0.075 10.106 -0.338 1.00 0.00 H new ATOM 0 HE2 TYR A 58 4.169 9.735 -0.894 1.00 0.00 H new ATOM 0 HH TYR A 58 1.450 9.492 1.330 1.00 0.00 H new ATOM 874 N CYS A 59 -0.398 9.542 -7.068 1.00 0.00 N ATOM 875 CA CYS A 59 -0.710 9.727 -8.509 1.00 0.00 C ATOM 876 C CYS A 59 -0.563 11.207 -8.846 1.00 0.00 C ATOM 877 O CYS A 59 -0.142 11.998 -8.023 1.00 0.00 O ATOM 878 CB CYS A 59 -2.147 9.281 -8.793 1.00 0.00 C ATOM 879 SG CYS A 59 -3.283 10.165 -7.698 1.00 0.00 S ATOM 0 H CYS A 59 -1.040 10.008 -6.427 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.029 9.130 -9.116 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.401 9.479 -9.834 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.242 8.206 -8.641 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.957 9.939 -6.460 1.00 0.00 H new ATOM 884 N GLU A 60 -0.917 11.595 -10.039 1.00 0.00 N ATOM 885 CA GLU A 60 -0.807 13.032 -10.411 1.00 0.00 C ATOM 886 C GLU A 60 -1.728 13.851 -9.504 1.00 0.00 C ATOM 887 O GLU A 60 -1.674 15.063 -9.484 1.00 0.00 O ATOM 888 CB GLU A 60 -1.221 13.218 -11.874 1.00 0.00 C ATOM 889 CG GLU A 60 -0.910 14.652 -12.320 1.00 0.00 C ATOM 890 CD GLU A 60 -0.375 14.639 -13.754 1.00 0.00 C ATOM 891 OE1 GLU A 60 0.831 14.527 -13.915 1.00 0.00 O ATOM 892 OE2 GLU A 60 -1.178 14.740 -14.667 1.00 0.00 O ATOM 0 H GLU A 60 -1.277 10.981 -10.770 1.00 0.00 H new ATOM 0 HA GLU A 60 0.223 13.368 -10.289 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -0.689 12.507 -12.506 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -2.285 13.013 -11.990 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -1.810 15.265 -12.262 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -0.175 15.100 -11.651 1.00 0.00 H new ATOM 899 N HIS A 61 -2.578 13.194 -8.752 1.00 0.00 N ATOM 900 CA HIS A 61 -3.509 13.933 -7.846 1.00 0.00 C ATOM 901 C HIS A 61 -2.797 14.286 -6.537 1.00 0.00 C ATOM 902 O HIS A 61 -2.603 15.443 -6.218 1.00 0.00 O ATOM 903 CB HIS A 61 -4.746 13.059 -7.558 1.00 0.00 C ATOM 904 CG HIS A 61 -5.131 13.150 -6.100 1.00 0.00 C ATOM 905 ND1 HIS A 61 -4.996 12.082 -5.218 1.00 0.00 N ATOM 906 CD2 HIS A 61 -5.639 14.186 -5.355 1.00 0.00 C ATOM 907 CE1 HIS A 61 -5.414 12.503 -4.011 1.00 0.00 C ATOM 908 NE2 HIS A 61 -5.815 13.775 -4.039 1.00 0.00 N ATOM 0 H HIS A 61 -2.666 12.178 -8.727 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.826 14.857 -8.330 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -5.580 13.382 -8.181 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -4.535 12.022 -7.820 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -5.867 15.171 -5.734 1.00 0.00 H new ATOM 0 HE1 HIS A 61 -5.424 11.885 -3.125 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -6.174 14.328 -3.261 1.00 0.00 H new ATOM 916 N ASP A 62 -2.422 13.304 -5.765 1.00 0.00 N ATOM 917 CA ASP A 62 -1.742 13.596 -4.474 1.00 0.00 C ATOM 918 C ASP A 62 -0.479 14.412 -4.731 1.00 0.00 C ATOM 919 O ASP A 62 -0.132 15.289 -3.964 1.00 0.00 O ATOM 920 CB ASP A 62 -1.369 12.288 -3.783 1.00 0.00 C ATOM 921 CG ASP A 62 -1.942 12.281 -2.365 1.00 0.00 C ATOM 922 OD1 ASP A 62 -3.128 12.032 -2.229 1.00 0.00 O ATOM 923 OD2 ASP A 62 -1.187 12.528 -1.439 1.00 0.00 O ATOM 0 H ASP A 62 -2.557 12.314 -5.972 1.00 0.00 H new ATOM 0 HA ASP A 62 -2.417 14.165 -3.835 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -1.758 11.441 -4.348 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -0.285 12.178 -3.750 1.00 0.00 H new ATOM 928 N PHE A 63 0.214 14.130 -5.801 1.00 0.00 N ATOM 929 CA PHE A 63 1.459 14.885 -6.097 1.00 0.00 C ATOM 930 C PHE A 63 1.121 16.318 -6.518 1.00 0.00 C ATOM 931 O PHE A 63 1.760 17.257 -6.080 1.00 0.00 O ATOM 932 CB PHE A 63 2.247 14.178 -7.202 1.00 0.00 C ATOM 933 CG PHE A 63 3.707 14.146 -6.815 1.00 0.00 C ATOM 934 CD1 PHE A 63 4.160 13.200 -5.887 1.00 0.00 C ATOM 935 CD2 PHE A 63 4.603 15.066 -7.371 1.00 0.00 C ATOM 936 CE1 PHE A 63 5.510 13.171 -5.517 1.00 0.00 C ATOM 937 CE2 PHE A 63 5.954 15.039 -7.000 1.00 0.00 C ATOM 938 CZ PHE A 63 6.407 14.091 -6.074 1.00 0.00 C ATOM 0 H PHE A 63 -0.030 13.410 -6.481 1.00 0.00 H new ATOM 0 HA PHE A 63 2.072 14.924 -5.197 1.00 0.00 H new ATOM 0 HB2 PHE A 63 1.872 13.164 -7.344 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.119 14.701 -8.150 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.467 12.492 -5.456 1.00 0.00 H new ATOM 0 HD2 PHE A 63 4.253 15.796 -8.086 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.859 12.440 -4.803 1.00 0.00 H new ATOM 0 HE2 PHE A 63 6.646 15.749 -7.428 1.00 0.00 H new ATOM 0 HZ PHE A 63 7.449 14.069 -5.789 1.00 0.00 H new ATOM 948 N GLN A 64 0.120 16.516 -7.346 1.00 0.00 N ATOM 949 CA GLN A 64 -0.218 17.913 -7.742 1.00 0.00 C ATOM 950 C GLN A 64 -0.822 18.622 -6.531 1.00 0.00 C ATOM 951 O GLN A 64 -0.844 19.835 -6.451 1.00 0.00 O ATOM 952 CB GLN A 64 -1.209 17.922 -8.914 1.00 0.00 C ATOM 953 CG GLN A 64 -2.619 17.577 -8.422 1.00 0.00 C ATOM 954 CD GLN A 64 -3.602 17.652 -9.592 1.00 0.00 C ATOM 955 OE1 GLN A 64 -3.962 16.643 -10.164 1.00 0.00 O ATOM 956 NE2 GLN A 64 -4.054 18.814 -9.975 1.00 0.00 N ATOM 0 H GLN A 64 -0.463 15.786 -7.754 1.00 0.00 H new ATOM 0 HA GLN A 64 0.684 18.430 -8.068 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -1.212 18.903 -9.389 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -0.894 17.203 -9.670 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -2.629 16.577 -7.988 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -2.920 18.269 -7.635 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -3.752 19.662 -9.495 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -4.709 18.875 -10.754 1.00 0.00 H new ATOM 965 N MET A 65 -1.284 17.860 -5.576 1.00 0.00 N ATOM 966 CA MET A 65 -1.861 18.461 -4.345 1.00 0.00 C ATOM 967 C MET A 65 -0.723 19.145 -3.593 1.00 0.00 C ATOM 968 O MET A 65 -0.870 20.231 -3.067 1.00 0.00 O ATOM 969 CB MET A 65 -2.476 17.361 -3.474 1.00 0.00 C ATOM 970 CG MET A 65 -3.484 17.977 -2.501 1.00 0.00 C ATOM 971 SD MET A 65 -4.040 16.716 -1.327 1.00 0.00 S ATOM 972 CE MET A 65 -2.527 16.633 -0.337 1.00 0.00 C ATOM 0 H MET A 65 -1.285 16.840 -5.599 1.00 0.00 H new ATOM 0 HA MET A 65 -2.642 19.180 -4.594 1.00 0.00 H new ATOM 0 HB2 MET A 65 -2.969 16.619 -4.102 1.00 0.00 H new ATOM 0 HB3 MET A 65 -1.693 16.841 -2.921 1.00 0.00 H new ATOM 0 HG2 MET A 65 -3.027 18.810 -1.967 1.00 0.00 H new ATOM 0 HG3 MET A 65 -4.336 18.379 -3.050 1.00 0.00 H new ATOM 0 HE1 MET A 65 -2.782 16.417 0.700 1.00 0.00 H new ATOM 0 HE2 MET A 65 -1.882 15.844 -0.724 1.00 0.00 H new ATOM 0 HE3 MET A 65 -2.004 17.588 -0.391 1.00 0.00 H new ATOM 982 N LEU A 66 0.426 18.518 -3.572 1.00 0.00 N ATOM 983 CA LEU A 66 1.603 19.130 -2.892 1.00 0.00 C ATOM 984 C LEU A 66 2.098 20.268 -3.779 1.00 0.00 C ATOM 985 O LEU A 66 2.758 21.187 -3.333 1.00 0.00 O ATOM 986 CB LEU A 66 2.725 18.093 -2.742 1.00 0.00 C ATOM 987 CG LEU A 66 2.134 16.710 -2.458 1.00 0.00 C ATOM 988 CD1 LEU A 66 3.266 15.712 -2.202 1.00 0.00 C ATOM 989 CD2 LEU A 66 1.221 16.774 -1.227 1.00 0.00 C ATOM 0 H LEU A 66 0.598 17.607 -3.998 1.00 0.00 H new ATOM 0 HA LEU A 66 1.323 19.488 -1.901 1.00 0.00 H new ATOM 0 HB2 LEU A 66 3.324 18.060 -3.652 1.00 0.00 H new ATOM 0 HB3 LEU A 66 3.393 18.384 -1.931 1.00 0.00 H new ATOM 0 HG LEU A 66 1.551 16.387 -3.320 1.00 0.00 H new ATOM 0 HD11 LEU A 66 2.844 14.727 -2.000 1.00 0.00 H new ATOM 0 HD12 LEU A 66 3.909 15.658 -3.080 1.00 0.00 H new ATOM 0 HD13 LEU A 66 3.852 16.039 -1.343 1.00 0.00 H new ATOM 0 HD21 LEU A 66 0.804 15.786 -1.031 1.00 0.00 H new ATOM 0 HD22 LEU A 66 1.798 17.102 -0.363 1.00 0.00 H new ATOM 0 HD23 LEU A 66 0.411 17.480 -1.411 1.00 0.00 H new ATOM 1001 N PHE A 67 1.775 20.191 -5.047 1.00 0.00 N ATOM 1002 CA PHE A 67 2.200 21.236 -6.018 1.00 0.00 C ATOM 1003 C PHE A 67 3.725 21.201 -6.170 1.00 0.00 C ATOM 1004 O PHE A 67 4.444 21.936 -5.522 1.00 0.00 O ATOM 1005 CB PHE A 67 1.748 22.620 -5.531 1.00 0.00 C ATOM 1006 CG PHE A 67 1.525 23.526 -6.720 1.00 0.00 C ATOM 1007 CD1 PHE A 67 2.619 24.033 -7.430 1.00 0.00 C ATOM 1008 CD2 PHE A 67 0.222 23.855 -7.114 1.00 0.00 C ATOM 1009 CE1 PHE A 67 2.412 24.870 -8.532 1.00 0.00 C ATOM 1010 CE2 PHE A 67 0.015 24.692 -8.217 1.00 0.00 C ATOM 1011 CZ PHE A 67 1.110 25.200 -8.926 1.00 0.00 C ATOM 0 H PHE A 67 1.225 19.433 -5.453 1.00 0.00 H new ATOM 0 HA PHE A 67 1.739 21.040 -6.986 1.00 0.00 H new ATOM 0 HB2 PHE A 67 0.829 22.531 -4.951 1.00 0.00 H new ATOM 0 HB3 PHE A 67 2.502 23.049 -4.870 1.00 0.00 H new ATOM 0 HD1 PHE A 67 3.624 23.778 -7.127 1.00 0.00 H new ATOM 0 HD2 PHE A 67 -0.623 23.463 -6.567 1.00 0.00 H new ATOM 0 HE1 PHE A 67 3.257 25.262 -9.079 1.00 0.00 H new ATOM 0 HE2 PHE A 67 -0.990 24.946 -8.521 1.00 0.00 H new ATOM 0 HZ PHE A 67 0.950 25.846 -9.777 1.00 0.00 H new