USER MOD reduce.3.24.130724 H: found=0, std=0, add=453, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 454 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 Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 147:sc= -0.812 (180deg=-2.12!) USER MOD Single : A 11 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.1) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= -7.36! C(o=-7.4!,f=-6!) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.029) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= -2.25 K(o=-2.2,f=-0.28) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -108:sc= -0.234 (180deg=-2.31!) USER MOD Single : A 46 ASN : amide:sc= 0.615 K(o=0.62,f=-11!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 131:sc= 0.954 USER MOD Single : A 57 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 66 N LEU A 8 5.958 5.933 3.740 1.00 0.00 N ATOM 67 CA LEU A 8 4.685 5.672 3.078 1.00 0.00 C ATOM 68 C LEU A 8 3.913 4.570 3.797 1.00 0.00 C ATOM 69 O LEU A 8 4.481 3.547 4.179 1.00 0.00 O ATOM 70 CB LEU A 8 4.917 5.279 1.618 1.00 0.00 C ATOM 71 CG LEU A 8 3.707 5.399 0.690 1.00 0.00 C ATOM 72 CD1 LEU A 8 4.156 5.610 -0.747 1.00 0.00 C ATOM 73 CD2 LEU A 8 2.827 4.162 0.800 1.00 0.00 C ATOM 0 HA LEU A 8 4.093 6.586 3.111 1.00 0.00 H new ATOM 0 HB2 LEU A 8 5.719 5.900 1.219 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.269 4.248 1.592 1.00 0.00 H new ATOM 0 HG LEU A 8 3.122 6.266 0.997 1.00 0.00 H new ATOM 0 HD11 LEU A 8 3.282 5.693 -1.393 1.00 0.00 H new ATOM 0 HD12 LEU A 8 4.745 6.525 -0.814 1.00 0.00 H new ATOM 0 HD13 LEU A 8 4.764 4.763 -1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 8 1.971 4.264 0.133 1.00 0.00 H new ATOM 0 HD22 LEU A 8 3.402 3.280 0.519 1.00 0.00 H new ATOM 0 HD23 LEU A 8 2.477 4.055 1.827 1.00 0.00 H new ATOM 85 N LYS A 9 2.614 4.785 3.976 1.00 0.00 N ATOM 86 CA LYS A 9 1.762 3.809 4.645 1.00 0.00 C ATOM 87 C LYS A 9 0.474 3.582 3.860 1.00 0.00 C ATOM 88 O LYS A 9 -0.157 4.531 3.398 1.00 0.00 O ATOM 89 CB LYS A 9 1.431 4.279 6.064 1.00 0.00 C ATOM 90 CG LYS A 9 2.500 3.930 7.085 1.00 0.00 C ATOM 91 CD LYS A 9 1.903 3.718 8.466 1.00 0.00 C ATOM 92 CE LYS A 9 1.140 2.405 8.548 1.00 0.00 C ATOM 93 NZ LYS A 9 0.530 2.201 9.892 1.00 0.00 N ATOM 0 H LYS A 9 2.128 5.627 3.667 1.00 0.00 H new ATOM 0 HA LYS A 9 2.305 2.865 4.698 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.287 5.359 6.056 1.00 0.00 H new ATOM 0 HB3 LYS A 9 0.485 3.834 6.374 1.00 0.00 H new ATOM 0 HG2 LYS A 9 3.023 3.027 6.771 1.00 0.00 H new ATOM 0 HG3 LYS A 9 3.240 4.729 7.126 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.698 3.725 9.212 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.234 4.544 8.705 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.358 2.391 7.788 1.00 0.00 H new ATOM 0 HE3 LYS A 9 1.815 1.578 8.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 0.019 1.295 9.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.278 2.189 10.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.133 2.976 10.093 1.00 0.00 H new ATOM 107 N MET A 10 0.091 2.318 3.715 1.00 0.00 N ATOM 108 CA MET A 10 -1.124 1.967 2.988 1.00 0.00 C ATOM 109 C MET A 10 -1.934 0.925 3.752 1.00 0.00 C ATOM 110 O MET A 10 -1.380 0.134 4.515 1.00 0.00 O ATOM 111 CB MET A 10 -0.775 1.438 1.595 1.00 0.00 C ATOM 112 CG MET A 10 -0.317 2.520 0.631 1.00 0.00 C ATOM 113 SD MET A 10 -0.157 1.919 -1.062 1.00 0.00 S ATOM 114 CE MET A 10 -1.655 2.572 -1.796 1.00 0.00 C ATOM 0 H MET A 10 0.604 1.520 4.091 1.00 0.00 H new ATOM 0 HA MET A 10 -1.729 2.868 2.886 1.00 0.00 H new ATOM 0 HB2 MET A 10 0.011 0.688 1.687 1.00 0.00 H new ATOM 0 HB3 MET A 10 -1.648 0.936 1.177 1.00 0.00 H new ATOM 0 HG2 MET A 10 -1.028 3.346 0.654 1.00 0.00 H new ATOM 0 HG3 MET A 10 0.642 2.916 0.964 1.00 0.00 H new ATOM 0 HE1 MET A 10 -1.470 2.820 -2.841 1.00 0.00 H new ATOM 0 HE2 MET A 10 -2.446 1.824 -1.735 1.00 0.00 H new ATOM 0 HE3 MET A 10 -1.962 3.470 -1.259 1.00 0.00 H new ATOM 124 N GLN A 11 -3.246 0.931 3.543 1.00 0.00 N ATOM 125 CA GLN A 11 -4.131 -0.013 4.214 1.00 0.00 C ATOM 126 C GLN A 11 -4.738 -0.994 3.216 1.00 0.00 C ATOM 127 O GLN A 11 -5.148 -0.608 2.122 1.00 0.00 O ATOM 128 CB GLN A 11 -5.242 0.734 4.954 1.00 0.00 C ATOM 129 CG GLN A 11 -6.191 1.481 4.031 1.00 0.00 C ATOM 130 CD GLN A 11 -7.506 1.827 4.702 1.00 0.00 C ATOM 131 OE1 GLN A 11 -8.291 0.944 5.047 1.00 0.00 O ATOM 132 NE2 GLN A 11 -7.753 3.119 4.890 1.00 0.00 N ATOM 0 H GLN A 11 -3.720 1.579 2.914 1.00 0.00 H new ATOM 0 HA GLN A 11 -3.540 -0.577 4.936 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -5.813 0.022 5.550 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.792 1.442 5.649 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.711 2.397 3.687 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -6.387 0.873 3.148 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -7.074 3.817 4.588 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -8.622 3.412 5.336 1.00 0.00 H new ATOM 141 N VAL A 12 -4.792 -2.265 3.602 1.00 0.00 N ATOM 142 CA VAL A 12 -5.350 -3.302 2.741 1.00 0.00 C ATOM 143 C VAL A 12 -6.786 -2.976 2.348 1.00 0.00 C ATOM 144 O VAL A 12 -7.601 -2.597 3.191 1.00 0.00 O ATOM 145 CB VAL A 12 -5.317 -4.679 3.429 1.00 0.00 C ATOM 146 CG1 VAL A 12 -5.667 -5.779 2.438 1.00 0.00 C ATOM 147 CG2 VAL A 12 -3.954 -4.929 4.056 1.00 0.00 C ATOM 0 H VAL A 12 -4.456 -2.601 4.505 1.00 0.00 H new ATOM 0 HA VAL A 12 -4.731 -3.337 1.845 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.063 -4.687 4.223 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.639 -6.745 2.942 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.667 -5.606 2.041 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -4.946 -5.775 1.620 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.949 -5.907 4.538 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -3.187 -4.902 3.282 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.748 -4.158 4.798 1.00 0.00 H new ATOM 157 N LEU A 13 -7.091 -3.126 1.064 1.00 0.00 N ATOM 158 CA LEU A 13 -8.431 -2.848 0.558 1.00 0.00 C ATOM 159 C LEU A 13 -9.223 -4.139 0.376 1.00 0.00 C ATOM 160 O LEU A 13 -10.436 -4.170 0.585 1.00 0.00 O ATOM 161 CB LEU A 13 -8.350 -2.095 -0.770 1.00 0.00 C ATOM 162 CG LEU A 13 -9.506 -1.141 -1.073 1.00 0.00 C ATOM 163 CD1 LEU A 13 -9.206 -0.316 -2.315 1.00 0.00 C ATOM 164 CD2 LEU A 13 -10.805 -1.916 -1.246 1.00 0.00 C ATOM 0 H LEU A 13 -6.429 -3.439 0.354 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.947 -2.227 1.290 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.421 -1.525 -0.785 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.288 -2.826 -1.576 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.621 -0.461 -0.229 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -10.040 0.357 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.299 0.267 -2.154 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.063 -0.980 -3.167 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -11.617 -1.222 -1.461 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -10.701 -2.620 -2.072 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.028 -2.462 -0.329 1.00 0.00 H new ATOM 176 N TYR A 14 -8.528 -5.203 -0.012 1.00 0.00 N ATOM 177 CA TYR A 14 -9.167 -6.497 -0.222 1.00 0.00 C ATOM 178 C TYR A 14 -8.300 -7.627 0.326 1.00 0.00 C ATOM 179 O TYR A 14 -7.198 -7.871 -0.163 1.00 0.00 O ATOM 180 CB TYR A 14 -9.435 -6.721 -1.711 1.00 0.00 C ATOM 181 CG TYR A 14 -10.197 -5.591 -2.366 1.00 0.00 C ATOM 182 CD1 TYR A 14 -11.545 -5.389 -2.097 1.00 0.00 C ATOM 183 CD2 TYR A 14 -9.568 -4.726 -3.252 1.00 0.00 C ATOM 184 CE1 TYR A 14 -12.245 -4.358 -2.694 1.00 0.00 C ATOM 185 CE2 TYR A 14 -10.260 -3.692 -3.853 1.00 0.00 C ATOM 186 CZ TYR A 14 -11.598 -3.512 -3.571 1.00 0.00 C ATOM 187 OH TYR A 14 -12.292 -2.483 -4.166 1.00 0.00 O ATOM 0 H TYR A 14 -7.523 -5.195 -0.187 1.00 0.00 H new ATOM 0 HA TYR A 14 -10.116 -6.497 0.315 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -8.484 -6.854 -2.227 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -9.997 -7.647 -1.835 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -12.054 -6.049 -1.410 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -8.520 -4.864 -3.475 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -13.293 -4.215 -2.475 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -9.756 -3.028 -4.540 1.00 0.00 H new ATOM 0 HH TYR A 14 -11.691 -1.980 -4.755 1.00 0.00 H new ATOM 197 N GLU A 15 -8.809 -8.314 1.345 1.00 0.00 N ATOM 198 CA GLU A 15 -8.082 -9.418 1.960 1.00 0.00 C ATOM 199 C GLU A 15 -7.313 -10.215 0.910 1.00 0.00 C ATOM 200 O GLU A 15 -7.809 -10.452 -0.192 1.00 0.00 O ATOM 201 CB GLU A 15 -9.047 -10.339 2.709 1.00 0.00 C ATOM 202 CG GLU A 15 -8.353 -11.443 3.488 1.00 0.00 C ATOM 203 CD GLU A 15 -8.141 -12.696 2.661 1.00 0.00 C ATOM 204 OE1 GLU A 15 -9.082 -13.511 2.566 1.00 0.00 O ATOM 205 OE2 GLU A 15 -7.033 -12.861 2.109 1.00 0.00 O ATOM 0 H GLU A 15 -9.721 -8.125 1.761 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.368 -8.999 2.668 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -9.646 -9.742 3.397 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -9.736 -10.788 1.994 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -7.389 -11.080 3.845 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -8.946 -11.689 4.369 1.00 0.00 H new ATOM 212 N PHE A 16 -6.098 -10.625 1.259 1.00 0.00 N ATOM 213 CA PHE A 16 -5.259 -11.394 0.348 1.00 0.00 C ATOM 214 C PHE A 16 -4.536 -12.514 1.089 1.00 0.00 C ATOM 215 O PHE A 16 -3.866 -12.276 2.093 1.00 0.00 O ATOM 216 CB PHE A 16 -4.241 -10.479 -0.336 1.00 0.00 C ATOM 217 CG PHE A 16 -3.191 -11.224 -1.111 1.00 0.00 C ATOM 218 CD1 PHE A 16 -3.390 -11.539 -2.446 1.00 0.00 C ATOM 219 CD2 PHE A 16 -2.006 -11.608 -0.505 1.00 0.00 C ATOM 220 CE1 PHE A 16 -2.426 -12.225 -3.160 1.00 0.00 C ATOM 221 CE2 PHE A 16 -1.038 -12.293 -1.214 1.00 0.00 C ATOM 222 CZ PHE A 16 -1.248 -12.601 -2.544 1.00 0.00 C ATOM 0 H PHE A 16 -5.672 -10.437 2.167 1.00 0.00 H new ATOM 0 HA PHE A 16 -5.903 -11.841 -0.410 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -4.767 -9.803 -1.010 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -3.754 -9.862 0.419 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -4.308 -11.245 -2.933 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -1.837 -11.369 0.535 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.593 -12.467 -4.199 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -0.119 -12.587 -0.729 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.493 -13.135 -3.101 1.00 0.00 H new ATOM 232 N GLU A 17 -4.678 -13.737 0.585 1.00 0.00 N ATOM 233 CA GLU A 17 -4.039 -14.894 1.200 1.00 0.00 C ATOM 234 C GLU A 17 -2.735 -15.240 0.486 1.00 0.00 C ATOM 235 O GLU A 17 -2.742 -15.671 -0.666 1.00 0.00 O ATOM 236 CB GLU A 17 -4.982 -16.099 1.174 1.00 0.00 C ATOM 237 CG GLU A 17 -5.898 -16.181 2.384 1.00 0.00 C ATOM 238 CD GLU A 17 -7.212 -16.870 2.075 1.00 0.00 C ATOM 239 OE1 GLU A 17 -7.189 -18.082 1.772 1.00 0.00 O ATOM 240 OE2 GLU A 17 -8.263 -16.199 2.136 1.00 0.00 O ATOM 0 H GLU A 17 -5.229 -13.951 -0.246 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.810 -14.642 2.236 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.590 -16.054 0.271 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.390 -17.012 1.115 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.389 -16.719 3.184 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.098 -15.175 2.753 1.00 0.00 H new ATOM 247 N ALA A 18 -1.618 -15.046 1.180 1.00 0.00 N ATOM 248 CA ALA A 18 -0.307 -15.338 0.613 1.00 0.00 C ATOM 249 C ALA A 18 -0.114 -16.838 0.421 1.00 0.00 C ATOM 250 O ALA A 18 -0.503 -17.638 1.273 1.00 0.00 O ATOM 251 CB ALA A 18 0.790 -14.772 1.503 1.00 0.00 C ATOM 0 H ALA A 18 -1.595 -14.688 2.135 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.247 -14.863 -0.366 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.764 -14.997 1.068 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.670 -13.692 1.586 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.723 -15.221 2.494 1.00 0.00 H new ATOM 257 N ARG A 19 0.489 -17.213 -0.702 1.00 0.00 N ATOM 258 CA ARG A 19 0.732 -18.618 -1.006 1.00 0.00 C ATOM 259 C ARG A 19 2.228 -18.918 -1.032 1.00 0.00 C ATOM 260 O ARG A 19 2.642 -20.069 -0.901 1.00 0.00 O ATOM 261 CB ARG A 19 0.104 -18.987 -2.352 1.00 0.00 C ATOM 262 CG ARG A 19 0.557 -18.100 -3.499 1.00 0.00 C ATOM 263 CD ARG A 19 -0.336 -16.877 -3.645 1.00 0.00 C ATOM 264 NE ARG A 19 -1.524 -17.160 -4.445 1.00 0.00 N ATOM 265 CZ ARG A 19 -2.357 -16.222 -4.881 1.00 0.00 C ATOM 266 NH1 ARG A 19 -2.131 -14.946 -4.597 1.00 0.00 N ATOM 267 NH2 ARG A 19 -3.418 -16.558 -5.604 1.00 0.00 N ATOM 0 H ARG A 19 0.818 -16.564 -1.416 1.00 0.00 H new ATOM 0 HA ARG A 19 0.272 -19.218 -0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 19 0.350 -20.023 -2.586 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.981 -18.928 -2.265 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.586 -17.782 -3.330 1.00 0.00 H new ATOM 0 HG3 ARG A 19 0.548 -18.671 -4.427 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.638 -16.529 -2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 19 0.229 -16.069 -4.109 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.725 -18.131 -4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.316 -14.684 -4.043 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.772 -14.227 -4.933 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.595 -17.538 -5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.057 -15.836 -5.938 1.00 0.00 H new ATOM 281 N ASN A 20 3.032 -17.874 -1.203 1.00 0.00 N ATOM 282 CA ASN A 20 4.482 -18.026 -1.247 1.00 0.00 C ATOM 283 C ASN A 20 5.091 -17.847 0.141 1.00 0.00 C ATOM 284 O ASN A 20 4.541 -17.161 1.003 1.00 0.00 O ATOM 285 CB ASN A 20 5.093 -17.014 -2.218 1.00 0.00 C ATOM 286 CG ASN A 20 4.243 -16.819 -3.459 1.00 0.00 C ATOM 287 OD1 ASN A 20 3.664 -17.770 -3.984 1.00 0.00 O ATOM 288 ND2 ASN A 20 4.166 -15.581 -3.935 1.00 0.00 N ATOM 0 H ASN A 20 2.705 -16.914 -1.313 1.00 0.00 H new ATOM 0 HA ASN A 20 4.705 -19.034 -1.595 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.217 -16.057 -1.711 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.088 -17.350 -2.511 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.610 -15.389 -4.768 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.663 -14.823 -3.467 1.00 0.00 H new ATOM 295 N PRO A 21 6.254 -18.477 0.363 1.00 0.00 N ATOM 296 CA PRO A 21 6.963 -18.402 1.643 1.00 0.00 C ATOM 297 C PRO A 21 7.551 -17.019 1.900 1.00 0.00 C ATOM 298 O PRO A 21 7.914 -16.688 3.028 1.00 0.00 O ATOM 299 CB PRO A 21 8.080 -19.438 1.492 1.00 0.00 C ATOM 300 CG PRO A 21 8.306 -19.538 0.023 1.00 0.00 C ATOM 301 CD PRO A 21 6.966 -19.312 -0.620 1.00 0.00 C ATOM 0 HA PRO A 21 6.300 -18.590 2.487 1.00 0.00 H new ATOM 0 HB2 PRO A 21 8.985 -19.123 2.011 1.00 0.00 H new ATOM 0 HB3 PRO A 21 7.788 -20.400 1.914 1.00 0.00 H new ATOM 0 HG2 PRO A 21 9.029 -18.795 -0.312 1.00 0.00 H new ATOM 0 HG3 PRO A 21 8.707 -20.516 -0.244 1.00 0.00 H new ATOM 0 HD2 PRO A 21 7.061 -18.808 -1.582 1.00 0.00 H new ATOM 0 HD3 PRO A 21 6.444 -20.251 -0.803 1.00 0.00 H new ATOM 309 N ARG A 22 7.642 -16.214 0.845 1.00 0.00 N ATOM 310 CA ARG A 22 8.187 -14.867 0.957 1.00 0.00 C ATOM 311 C ARG A 22 7.067 -13.831 1.020 1.00 0.00 C ATOM 312 O ARG A 22 7.324 -12.634 1.138 1.00 0.00 O ATOM 313 CB ARG A 22 9.107 -14.566 -0.227 1.00 0.00 C ATOM 314 CG ARG A 22 8.373 -14.430 -1.551 1.00 0.00 C ATOM 315 CD ARG A 22 9.313 -14.007 -2.669 1.00 0.00 C ATOM 316 NE ARG A 22 8.776 -14.331 -3.988 1.00 0.00 N ATOM 317 CZ ARG A 22 9.236 -13.806 -5.118 1.00 0.00 C ATOM 318 NH1 ARG A 22 10.236 -12.936 -5.090 1.00 0.00 N ATOM 319 NH2 ARG A 22 8.695 -14.151 -6.280 1.00 0.00 N ATOM 0 H ARG A 22 7.345 -16.472 -0.096 1.00 0.00 H new ATOM 0 HA ARG A 22 8.764 -14.811 1.880 1.00 0.00 H new ATOM 0 HB2 ARG A 22 9.652 -13.643 -0.027 1.00 0.00 H new ATOM 0 HB3 ARG A 22 9.847 -15.361 -0.312 1.00 0.00 H new ATOM 0 HG2 ARG A 22 7.905 -15.380 -1.808 1.00 0.00 H new ATOM 0 HG3 ARG A 22 7.572 -13.697 -1.451 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.493 -12.934 -2.605 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.276 -14.500 -2.539 1.00 0.00 H new ATOM 0 HE ARG A 22 8.005 -14.997 -4.044 1.00 0.00 H new ATOM 0 HH11 ARG A 22 10.654 -12.668 -4.199 1.00 0.00 H new ATOM 0 HH12 ARG A 22 10.587 -12.534 -5.959 1.00 0.00 H new ATOM 0 HH21 ARG A 22 7.925 -14.820 -6.306 1.00 0.00 H new ATOM 0 HH22 ARG A 22 9.049 -13.747 -7.147 1.00 0.00 H new ATOM 333 N GLU A 23 5.827 -14.303 0.940 1.00 0.00 N ATOM 334 CA GLU A 23 4.670 -13.417 0.987 1.00 0.00 C ATOM 335 C GLU A 23 4.136 -13.294 2.411 1.00 0.00 C ATOM 336 O GLU A 23 4.544 -14.036 3.305 1.00 0.00 O ATOM 337 CB GLU A 23 3.567 -13.932 0.060 1.00 0.00 C ATOM 338 CG GLU A 23 3.804 -13.610 -1.406 1.00 0.00 C ATOM 339 CD GLU A 23 2.718 -14.164 -2.308 1.00 0.00 C ATOM 340 OE1 GLU A 23 2.002 -15.090 -1.874 1.00 0.00 O ATOM 341 OE2 GLU A 23 2.585 -13.671 -3.448 1.00 0.00 O ATOM 0 H GLU A 23 5.598 -15.292 0.843 1.00 0.00 H new ATOM 0 HA GLU A 23 4.987 -12.430 0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.481 -15.012 0.177 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.614 -13.501 0.368 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.859 -12.529 -1.532 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.768 -14.017 -1.712 1.00 0.00 H new ATOM 348 N LEU A 24 3.221 -12.352 2.614 1.00 0.00 N ATOM 349 CA LEU A 24 2.631 -12.131 3.930 1.00 0.00 C ATOM 350 C LEU A 24 1.117 -11.970 3.827 1.00 0.00 C ATOM 351 O LEU A 24 0.617 -11.203 3.003 1.00 0.00 O ATOM 352 CB LEU A 24 3.243 -10.891 4.583 1.00 0.00 C ATOM 353 CG LEU A 24 2.738 -10.553 5.987 1.00 0.00 C ATOM 354 CD1 LEU A 24 3.485 -11.366 7.033 1.00 0.00 C ATOM 355 CD2 LEU A 24 2.885 -9.063 6.262 1.00 0.00 C ATOM 0 H LEU A 24 2.872 -11.730 1.885 1.00 0.00 H new ATOM 0 HA LEU A 24 2.845 -13.003 4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.324 -11.026 4.630 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.056 -10.034 3.935 1.00 0.00 H new ATOM 0 HG LEU A 24 1.680 -10.810 6.044 1.00 0.00 H new ATOM 0 HD11 LEU A 24 3.112 -11.112 8.025 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.329 -12.429 6.848 1.00 0.00 H new ATOM 0 HD13 LEU A 24 4.550 -11.141 6.977 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.521 -8.840 7.265 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.935 -8.781 6.186 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.304 -8.499 5.532 1.00 0.00 H new ATOM 367 N THR A 25 0.392 -12.697 4.671 1.00 0.00 N ATOM 368 CA THR A 25 -1.065 -12.634 4.677 1.00 0.00 C ATOM 369 C THR A 25 -1.555 -11.287 5.194 1.00 0.00 C ATOM 370 O THR A 25 -0.936 -10.684 6.070 1.00 0.00 O ATOM 371 CB THR A 25 -1.672 -13.755 5.541 1.00 0.00 C ATOM 372 OG1 THR A 25 -1.131 -15.023 5.150 1.00 0.00 O ATOM 373 CG2 THR A 25 -3.187 -13.781 5.408 1.00 0.00 C ATOM 0 H THR A 25 0.789 -13.336 5.359 1.00 0.00 H new ATOM 0 HA THR A 25 -1.391 -12.764 3.645 1.00 0.00 H new ATOM 0 HB THR A 25 -1.418 -13.558 6.583 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.521 -15.730 5.705 1.00 0.00 H new ATOM 0 HG21 THR A 25 -3.593 -14.581 6.027 1.00 0.00 H new ATOM 0 HG22 THR A 25 -3.597 -12.825 5.735 1.00 0.00 H new ATOM 0 HG23 THR A 25 -3.458 -13.955 4.367 1.00 0.00 H new ATOM 381 N VAL A 26 -2.673 -10.820 4.646 1.00 0.00 N ATOM 382 CA VAL A 26 -3.248 -9.544 5.054 1.00 0.00 C ATOM 383 C VAL A 26 -4.766 -9.553 4.908 1.00 0.00 C ATOM 384 O VAL A 26 -5.321 -10.337 4.138 1.00 0.00 O ATOM 385 CB VAL A 26 -2.671 -8.378 4.228 1.00 0.00 C ATOM 386 CG1 VAL A 26 -1.160 -8.309 4.386 1.00 0.00 C ATOM 387 CG2 VAL A 26 -3.057 -8.522 2.764 1.00 0.00 C ATOM 0 H VAL A 26 -3.198 -11.306 3.919 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.987 -9.401 6.103 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.094 -7.445 4.601 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.770 -7.480 3.796 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.911 -8.156 5.436 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -0.715 -9.242 4.040 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -2.642 -7.690 2.195 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.663 -9.461 2.375 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.143 -8.518 2.672 1.00 0.00 H new ATOM 397 N VAL A 27 -5.432 -8.676 5.652 1.00 0.00 N ATOM 398 CA VAL A 27 -6.886 -8.582 5.605 1.00 0.00 C ATOM 399 C VAL A 27 -7.336 -7.149 5.343 1.00 0.00 C ATOM 400 O VAL A 27 -6.652 -6.196 5.716 1.00 0.00 O ATOM 401 CB VAL A 27 -7.524 -9.077 6.917 1.00 0.00 C ATOM 402 CG1 VAL A 27 -7.175 -10.536 7.163 1.00 0.00 C ATOM 403 CG2 VAL A 27 -7.079 -8.209 8.085 1.00 0.00 C ATOM 0 H VAL A 27 -4.988 -8.020 6.295 1.00 0.00 H new ATOM 0 HA VAL A 27 -7.218 -9.220 4.786 1.00 0.00 H new ATOM 0 HB VAL A 27 -8.607 -8.998 6.827 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -7.634 -10.868 8.094 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -7.547 -11.143 6.338 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -6.093 -10.644 7.234 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.539 -8.572 9.004 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -5.994 -8.254 8.179 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -7.385 -7.178 7.909 1.00 0.00 H new ATOM 413 N GLN A 28 -8.489 -7.005 4.699 1.00 0.00 N ATOM 414 CA GLN A 28 -9.030 -5.688 4.386 1.00 0.00 C ATOM 415 C GLN A 28 -9.176 -4.846 5.649 1.00 0.00 C ATOM 416 O GLN A 28 -9.478 -5.366 6.723 1.00 0.00 O ATOM 417 CB GLN A 28 -10.385 -5.821 3.689 1.00 0.00 C ATOM 418 CG GLN A 28 -11.097 -4.494 3.482 1.00 0.00 C ATOM 419 CD GLN A 28 -12.512 -4.664 2.967 1.00 0.00 C ATOM 420 OE1 GLN A 28 -12.758 -5.428 2.033 1.00 0.00 O ATOM 421 NE2 GLN A 28 -13.453 -3.952 3.575 1.00 0.00 N ATOM 0 H GLN A 28 -9.067 -7.784 4.384 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.332 -5.187 3.715 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -10.240 -6.301 2.721 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.024 -6.478 4.278 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.121 -3.948 4.425 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.529 -3.887 2.777 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.205 -3.331 4.345 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.424 -4.026 3.272 1.00 0.00 H new ATOM 430 N GLY A 29 -8.959 -3.541 5.514 1.00 0.00 N ATOM 431 CA GLY A 29 -9.071 -2.648 6.652 1.00 0.00 C ATOM 432 C GLY A 29 -7.803 -2.606 7.482 1.00 0.00 C ATOM 433 O GLY A 29 -7.537 -1.621 8.170 1.00 0.00 O ATOM 0 H GLY A 29 -8.708 -3.086 4.636 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.305 -1.643 6.300 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.903 -2.967 7.280 1.00 0.00 H new ATOM 437 N GLU A 30 -7.021 -3.679 7.420 1.00 0.00 N ATOM 438 CA GLU A 30 -5.776 -3.760 8.174 1.00 0.00 C ATOM 439 C GLU A 30 -4.803 -2.668 7.738 1.00 0.00 C ATOM 440 O GLU A 30 -4.767 -2.283 6.570 1.00 0.00 O ATOM 441 CB GLU A 30 -5.131 -5.136 7.991 1.00 0.00 C ATOM 442 CG GLU A 30 -3.949 -5.382 8.913 1.00 0.00 C ATOM 443 CD GLU A 30 -4.369 -5.600 10.354 1.00 0.00 C ATOM 444 OE1 GLU A 30 -5.523 -6.020 10.578 1.00 0.00 O ATOM 445 OE2 GLU A 30 -3.543 -5.351 11.257 1.00 0.00 O ATOM 0 H GLU A 30 -7.227 -4.503 6.856 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.010 -3.614 9.228 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -5.883 -5.906 8.164 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -4.802 -5.239 6.957 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.396 -6.254 8.564 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -3.269 -4.531 8.861 1.00 0.00 H new ATOM 452 N LYS A 31 -4.015 -2.174 8.687 1.00 0.00 N ATOM 453 CA LYS A 31 -3.040 -1.127 8.404 1.00 0.00 C ATOM 454 C LYS A 31 -1.634 -1.708 8.295 1.00 0.00 C ATOM 455 O LYS A 31 -1.237 -2.553 9.098 1.00 0.00 O ATOM 456 CB LYS A 31 -3.078 -0.056 9.496 1.00 0.00 C ATOM 457 CG LYS A 31 -4.434 0.079 10.168 1.00 0.00 C ATOM 458 CD LYS A 31 -4.508 1.330 11.027 1.00 0.00 C ATOM 459 CE LYS A 31 -5.928 1.871 11.102 1.00 0.00 C ATOM 460 NZ LYS A 31 -6.699 1.253 12.216 1.00 0.00 N ATOM 0 H LYS A 31 -4.032 -2.482 9.659 1.00 0.00 H new ATOM 0 HA LYS A 31 -3.301 -0.671 7.449 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -2.329 -0.293 10.252 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.800 0.904 9.062 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -5.216 0.111 9.409 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -4.624 -0.799 10.785 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -4.150 1.105 12.031 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -3.848 2.094 10.617 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.898 2.952 11.237 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -6.439 1.682 10.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.661 1.648 12.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -6.750 0.224 12.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.226 1.455 13.120 1.00 0.00 H new ATOM 474 N LEU A 32 -0.884 -1.248 7.300 1.00 0.00 N ATOM 475 CA LEU A 32 0.480 -1.721 7.088 1.00 0.00 C ATOM 476 C LEU A 32 1.389 -0.579 6.645 1.00 0.00 C ATOM 477 O LEU A 32 0.943 0.557 6.489 1.00 0.00 O ATOM 478 CB LEU A 32 0.497 -2.837 6.042 1.00 0.00 C ATOM 479 CG LEU A 32 -0.277 -4.105 6.401 1.00 0.00 C ATOM 480 CD1 LEU A 32 -0.507 -4.959 5.164 1.00 0.00 C ATOM 481 CD2 LEU A 32 0.464 -4.898 7.468 1.00 0.00 C ATOM 0 H LEU A 32 -1.197 -0.548 6.627 1.00 0.00 H new ATOM 0 HA LEU A 32 0.854 -2.113 8.034 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.093 -2.441 5.110 1.00 0.00 H new ATOM 0 HB3 LEU A 32 1.534 -3.111 5.849 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.248 -3.813 6.801 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.059 -5.857 5.440 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.080 -4.391 4.431 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.454 -5.242 4.733 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -0.102 -5.797 7.711 1.00 0.00 H new ATOM 0 HD22 LEU A 32 1.449 -5.179 7.095 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.576 -4.287 8.363 1.00 0.00 H new ATOM 493 N GLU A 33 2.666 -0.891 6.443 1.00 0.00 N ATOM 494 CA GLU A 33 3.637 0.110 6.016 1.00 0.00 C ATOM 495 C GLU A 33 4.272 -0.281 4.685 1.00 0.00 C ATOM 496 O GLU A 33 4.735 -1.408 4.512 1.00 0.00 O ATOM 497 CB GLU A 33 4.723 0.284 7.080 1.00 0.00 C ATOM 498 CG GLU A 33 6.061 0.734 6.516 1.00 0.00 C ATOM 499 CD GLU A 33 6.944 1.387 7.561 1.00 0.00 C ATOM 500 OE1 GLU A 33 6.736 2.585 7.849 1.00 0.00 O ATOM 501 OE2 GLU A 33 7.844 0.702 8.091 1.00 0.00 O ATOM 0 H GLU A 33 3.051 -1.827 6.568 1.00 0.00 H new ATOM 0 HA GLU A 33 3.112 1.056 5.884 1.00 0.00 H new ATOM 0 HB2 GLU A 33 4.385 1.013 7.816 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.859 -0.661 7.606 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.580 -0.126 6.093 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.890 1.436 5.700 1.00 0.00 H new ATOM 508 N VAL A 34 4.288 0.659 3.745 1.00 0.00 N ATOM 509 CA VAL A 34 4.866 0.415 2.429 1.00 0.00 C ATOM 510 C VAL A 34 6.378 0.605 2.448 1.00 0.00 C ATOM 511 O VAL A 34 6.880 1.627 2.920 1.00 0.00 O ATOM 512 CB VAL A 34 4.256 1.347 1.366 1.00 0.00 C ATOM 513 CG1 VAL A 34 4.919 1.125 0.016 1.00 0.00 C ATOM 514 CG2 VAL A 34 2.752 1.136 1.272 1.00 0.00 C ATOM 0 H VAL A 34 3.907 1.597 3.871 1.00 0.00 H new ATOM 0 HA VAL A 34 4.636 -0.619 2.170 1.00 0.00 H new ATOM 0 HB VAL A 34 4.437 2.379 1.667 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.474 1.793 -0.722 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.986 1.332 0.096 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.773 0.091 -0.296 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.338 1.803 0.516 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.546 0.102 0.996 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.293 1.352 2.237 1.00 0.00 H new ATOM 524 N LEU A 35 7.100 -0.384 1.933 1.00 0.00 N ATOM 525 CA LEU A 35 8.557 -0.325 1.891 1.00 0.00 C ATOM 526 C LEU A 35 9.052 -0.115 0.463 1.00 0.00 C ATOM 527 O LEU A 35 9.664 0.907 0.152 1.00 0.00 O ATOM 528 CB LEU A 35 9.156 -1.610 2.466 1.00 0.00 C ATOM 529 CG LEU A 35 8.785 -1.933 3.914 1.00 0.00 C ATOM 530 CD1 LEU A 35 9.097 -3.387 4.233 1.00 0.00 C ATOM 531 CD2 LEU A 35 9.517 -1.006 4.872 1.00 0.00 C ATOM 0 H LEU A 35 6.701 -1.236 1.539 1.00 0.00 H new ATOM 0 HA LEU A 35 8.879 0.522 2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 35 8.846 -2.445 1.837 1.00 0.00 H new ATOM 0 HB3 LEU A 35 10.242 -1.544 2.396 1.00 0.00 H new ATOM 0 HG LEU A 35 7.713 -1.777 4.038 1.00 0.00 H new ATOM 0 HD11 LEU A 35 8.827 -3.599 5.267 1.00 0.00 H new ATOM 0 HD12 LEU A 35 8.526 -4.036 3.569 1.00 0.00 H new ATOM 0 HD13 LEU A 35 10.162 -3.570 4.092 1.00 0.00 H new ATOM 0 HD21 LEU A 35 9.241 -1.251 5.898 1.00 0.00 H new ATOM 0 HD22 LEU A 35 10.593 -1.129 4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 35 9.243 0.027 4.659 1.00 0.00 H new ATOM 543 N ASP A 36 8.781 -1.088 -0.400 1.00 0.00 N ATOM 544 CA ASP A 36 9.196 -1.008 -1.796 1.00 0.00 C ATOM 545 C ASP A 36 7.984 -0.950 -2.721 1.00 0.00 C ATOM 546 O ASP A 36 7.459 -1.982 -3.139 1.00 0.00 O ATOM 547 CB ASP A 36 10.072 -2.208 -2.159 1.00 0.00 C ATOM 548 CG ASP A 36 10.838 -1.996 -3.450 1.00 0.00 C ATOM 549 OD1 ASP A 36 10.274 -1.383 -4.381 1.00 0.00 O ATOM 550 OD2 ASP A 36 12.002 -2.441 -3.529 1.00 0.00 O ATOM 0 H ASP A 36 8.276 -1.941 -0.158 1.00 0.00 H new ATOM 0 HA ASP A 36 9.774 -0.093 -1.926 1.00 0.00 H new ATOM 0 HB2 ASP A 36 10.776 -2.398 -1.349 1.00 0.00 H new ATOM 0 HB3 ASP A 36 9.446 -3.096 -2.253 1.00 0.00 H new ATOM 555 N HIS A 37 7.543 0.265 -3.035 1.00 0.00 N ATOM 556 CA HIS A 37 6.392 0.458 -3.909 1.00 0.00 C ATOM 557 C HIS A 37 6.837 0.855 -5.314 1.00 0.00 C ATOM 558 O HIS A 37 6.292 1.784 -5.909 1.00 0.00 O ATOM 559 CB HIS A 37 5.462 1.527 -3.335 1.00 0.00 C ATOM 560 CG HIS A 37 6.179 2.759 -2.875 1.00 0.00 C ATOM 561 ND1 HIS A 37 6.213 3.927 -3.607 1.00 0.00 N ATOM 562 CD2 HIS A 37 6.889 3.002 -1.749 1.00 0.00 C ATOM 563 CE1 HIS A 37 6.915 4.834 -2.952 1.00 0.00 C ATOM 564 NE2 HIS A 37 7.336 4.298 -1.820 1.00 0.00 N ATOM 0 H HIS A 37 7.966 1.130 -2.697 1.00 0.00 H new ATOM 0 HA HIS A 37 5.852 -0.487 -3.971 1.00 0.00 H new ATOM 0 HB2 HIS A 37 4.729 1.804 -4.093 1.00 0.00 H new ATOM 0 HB3 HIS A 37 4.909 1.104 -2.496 1.00 0.00 H new ATOM 0 HD2 HIS A 37 7.070 2.306 -0.944 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.112 5.842 -3.285 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.901 4.770 -1.114 1.00 0.00 H new ATOM 573 N SER A 38 7.831 0.144 -5.837 1.00 0.00 N ATOM 574 CA SER A 38 8.353 0.425 -7.169 1.00 0.00 C ATOM 575 C SER A 38 7.966 -0.679 -8.149 1.00 0.00 C ATOM 576 O SER A 38 7.178 -0.461 -9.069 1.00 0.00 O ATOM 577 CB SER A 38 9.875 0.571 -7.124 1.00 0.00 C ATOM 578 OG SER A 38 10.360 1.224 -8.284 1.00 0.00 O ATOM 0 H SER A 38 8.291 -0.631 -5.359 1.00 0.00 H new ATOM 0 HA SER A 38 7.915 1.362 -7.513 1.00 0.00 H new ATOM 0 HB2 SER A 38 10.163 1.136 -6.238 1.00 0.00 H new ATOM 0 HB3 SER A 38 10.335 -0.413 -7.038 1.00 0.00 H new ATOM 0 HG SER A 38 11.335 1.306 -8.230 1.00 0.00 H new ATOM 584 N LYS A 39 8.525 -1.866 -7.943 1.00 0.00 N ATOM 585 CA LYS A 39 8.240 -3.007 -8.805 1.00 0.00 C ATOM 586 C LYS A 39 6.754 -3.350 -8.779 1.00 0.00 C ATOM 587 O LYS A 39 6.015 -2.886 -7.910 1.00 0.00 O ATOM 588 CB LYS A 39 9.062 -4.221 -8.368 1.00 0.00 C ATOM 589 CG LYS A 39 10.498 -4.194 -8.862 1.00 0.00 C ATOM 590 CD LYS A 39 11.362 -5.199 -8.120 1.00 0.00 C ATOM 591 CE LYS A 39 12.819 -5.103 -8.546 1.00 0.00 C ATOM 592 NZ LYS A 39 13.583 -6.332 -8.194 1.00 0.00 N ATOM 0 H LYS A 39 9.179 -2.063 -7.186 1.00 0.00 H new ATOM 0 HA LYS A 39 8.515 -2.738 -9.825 1.00 0.00 H new ATOM 0 HB2 LYS A 39 9.062 -4.276 -7.279 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.578 -5.127 -8.733 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.520 -4.412 -9.930 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.910 -3.193 -8.732 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.283 -5.026 -7.047 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.992 -6.207 -8.308 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.872 -4.938 -9.622 1.00 0.00 H new ATOM 0 HE3 LYS A 39 13.281 -4.239 -8.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.571 -6.226 -8.501 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.554 -6.476 -7.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.158 -7.153 -8.670 1.00 0.00 H new ATOM 606 N ARG A 40 6.322 -4.165 -9.736 1.00 0.00 N ATOM 607 CA ARG A 40 4.924 -4.570 -9.822 1.00 0.00 C ATOM 608 C ARG A 40 4.359 -4.869 -8.436 1.00 0.00 C ATOM 609 O ARG A 40 3.374 -4.262 -8.013 1.00 0.00 O ATOM 610 CB ARG A 40 4.782 -5.801 -10.719 1.00 0.00 C ATOM 611 CG ARG A 40 3.447 -5.877 -11.441 1.00 0.00 C ATOM 612 CD ARG A 40 2.378 -6.520 -10.571 1.00 0.00 C ATOM 613 NE ARG A 40 1.170 -6.832 -11.329 1.00 0.00 N ATOM 614 CZ ARG A 40 0.043 -7.263 -10.772 1.00 0.00 C ATOM 615 NH1 ARG A 40 -0.029 -7.431 -9.459 1.00 0.00 N ATOM 616 NH2 ARG A 40 -1.014 -7.525 -11.529 1.00 0.00 N ATOM 0 H ARG A 40 6.920 -4.558 -10.463 1.00 0.00 H new ATOM 0 HA ARG A 40 4.358 -3.746 -10.256 1.00 0.00 H new ATOM 0 HB2 ARG A 40 5.585 -5.797 -11.456 1.00 0.00 H new ATOM 0 HB3 ARG A 40 4.910 -6.698 -10.113 1.00 0.00 H new ATOM 0 HG2 ARG A 40 3.130 -4.874 -11.728 1.00 0.00 H new ATOM 0 HG3 ARG A 40 3.562 -6.450 -12.361 1.00 0.00 H new ATOM 0 HD2 ARG A 40 2.773 -7.434 -10.127 1.00 0.00 H new ATOM 0 HD3 ARG A 40 2.127 -5.849 -9.750 1.00 0.00 H new ATOM 0 HE ARG A 40 1.192 -6.713 -12.342 1.00 0.00 H new ATOM 0 HH11 ARG A 40 0.782 -7.229 -8.874 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -0.895 -7.762 -9.034 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -0.962 -7.396 -12.539 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -1.879 -7.856 -11.101 1.00 0.00 H new ATOM 630 N TRP A 41 4.987 -5.806 -7.736 1.00 0.00 N ATOM 631 CA TRP A 41 4.545 -6.185 -6.399 1.00 0.00 C ATOM 632 C TRP A 41 5.145 -5.260 -5.345 1.00 0.00 C ATOM 633 O TRP A 41 6.332 -4.940 -5.391 1.00 0.00 O ATOM 634 CB TRP A 41 4.934 -7.635 -6.103 1.00 0.00 C ATOM 635 CG TRP A 41 3.960 -8.634 -6.650 1.00 0.00 C ATOM 636 CD1 TRP A 41 3.625 -8.820 -7.961 1.00 0.00 C ATOM 637 CD2 TRP A 41 3.194 -9.583 -5.899 1.00 0.00 C ATOM 638 NE1 TRP A 41 2.697 -9.827 -8.070 1.00 0.00 N ATOM 639 CE2 TRP A 41 2.416 -10.312 -6.820 1.00 0.00 C ATOM 640 CE3 TRP A 41 3.090 -9.889 -4.540 1.00 0.00 C ATOM 641 CZ2 TRP A 41 1.548 -11.325 -6.423 1.00 0.00 C ATOM 642 CZ3 TRP A 41 2.228 -10.894 -4.147 1.00 0.00 C ATOM 643 CH2 TRP A 41 1.467 -11.604 -5.086 1.00 0.00 C ATOM 0 H TRP A 41 5.803 -6.317 -8.071 1.00 0.00 H new ATOM 0 HA TRP A 41 3.460 -6.092 -6.362 1.00 0.00 H new ATOM 0 HB2 TRP A 41 5.920 -7.832 -6.523 1.00 0.00 H new ATOM 0 HB3 TRP A 41 5.014 -7.769 -5.024 1.00 0.00 H new ATOM 0 HD1 TRP A 41 4.030 -8.258 -8.790 1.00 0.00 H new ATOM 0 HE1 TRP A 41 2.284 -10.160 -8.941 1.00 0.00 H new ATOM 0 HE3 TRP A 41 3.674 -9.349 -3.809 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 0.959 -11.872 -7.145 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 2.139 -11.137 -3.098 1.00 0.00 H new ATOM 0 HH2 TRP A 41 0.804 -12.386 -4.748 1.00 0.00 H new ATOM 654 N TRP A 42 4.316 -4.835 -4.398 1.00 0.00 N ATOM 655 CA TRP A 42 4.766 -3.946 -3.333 1.00 0.00 C ATOM 656 C TRP A 42 5.139 -4.738 -2.085 1.00 0.00 C ATOM 657 O TRP A 42 4.512 -5.750 -1.769 1.00 0.00 O ATOM 658 CB TRP A 42 3.677 -2.926 -2.998 1.00 0.00 C ATOM 659 CG TRP A 42 3.392 -1.971 -4.118 1.00 0.00 C ATOM 660 CD1 TRP A 42 3.483 -2.228 -5.456 1.00 0.00 C ATOM 661 CD2 TRP A 42 2.972 -0.608 -3.996 1.00 0.00 C ATOM 662 NE1 TRP A 42 3.145 -1.106 -6.174 1.00 0.00 N ATOM 663 CE2 TRP A 42 2.827 -0.099 -5.301 1.00 0.00 C ATOM 664 CE3 TRP A 42 2.703 0.232 -2.912 1.00 0.00 C ATOM 665 CZ2 TRP A 42 2.426 1.212 -5.548 1.00 0.00 C ATOM 666 CZ3 TRP A 42 2.306 1.532 -3.159 1.00 0.00 C ATOM 667 CH2 TRP A 42 2.169 2.011 -4.468 1.00 0.00 C ATOM 0 H TRP A 42 3.330 -5.091 -4.346 1.00 0.00 H new ATOM 0 HA TRP A 42 5.653 -3.418 -3.684 1.00 0.00 H new ATOM 0 HB2 TRP A 42 2.760 -3.456 -2.740 1.00 0.00 H new ATOM 0 HB3 TRP A 42 3.978 -2.361 -2.116 1.00 0.00 H new ATOM 0 HD1 TRP A 42 3.777 -3.174 -5.887 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.133 -1.035 -7.191 1.00 0.00 H new ATOM 0 HE3 TRP A 42 2.804 -0.129 -1.899 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 2.322 1.584 -6.556 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 2.098 2.190 -2.328 1.00 0.00 H new ATOM 0 HH2 TRP A 42 1.854 3.032 -4.628 1.00 0.00 H new ATOM 678 N LEU A 43 6.164 -4.272 -1.378 1.00 0.00 N ATOM 679 CA LEU A 43 6.620 -4.938 -0.163 1.00 0.00 C ATOM 680 C LEU A 43 6.111 -4.213 1.079 1.00 0.00 C ATOM 681 O LEU A 43 6.371 -3.025 1.267 1.00 0.00 O ATOM 682 CB LEU A 43 8.148 -5.004 -0.138 1.00 0.00 C ATOM 683 CG LEU A 43 8.774 -5.589 1.129 1.00 0.00 C ATOM 684 CD1 LEU A 43 8.644 -7.104 1.137 1.00 0.00 C ATOM 685 CD2 LEU A 43 10.234 -5.177 1.241 1.00 0.00 C ATOM 0 H LEU A 43 6.694 -3.436 -1.625 1.00 0.00 H new ATOM 0 HA LEU A 43 6.218 -5.951 -0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 43 8.480 -5.597 -0.990 1.00 0.00 H new ATOM 0 HB3 LEU A 43 8.538 -3.996 -0.280 1.00 0.00 H new ATOM 0 HG LEU A 43 8.238 -5.194 1.992 1.00 0.00 H new ATOM 0 HD11 LEU A 43 9.095 -7.503 2.046 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.590 -7.379 1.104 1.00 0.00 H new ATOM 0 HD13 LEU A 43 9.154 -7.518 0.267 1.00 0.00 H new ATOM 0 HD21 LEU A 43 10.663 -5.602 2.148 1.00 0.00 H new ATOM 0 HD22 LEU A 43 10.783 -5.543 0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 43 10.303 -4.090 1.282 1.00 0.00 H new ATOM 697 N VAL A 44 5.386 -4.938 1.925 1.00 0.00 N ATOM 698 CA VAL A 44 4.842 -4.366 3.151 1.00 0.00 C ATOM 699 C VAL A 44 5.277 -5.169 4.371 1.00 0.00 C ATOM 700 O VAL A 44 5.677 -6.328 4.256 1.00 0.00 O ATOM 701 CB VAL A 44 3.304 -4.307 3.109 1.00 0.00 C ATOM 702 CG1 VAL A 44 2.830 -3.600 1.848 1.00 0.00 C ATOM 703 CG2 VAL A 44 2.715 -5.707 3.198 1.00 0.00 C ATOM 0 H VAL A 44 5.162 -5.923 1.784 1.00 0.00 H new ATOM 0 HA VAL A 44 5.234 -3.352 3.229 1.00 0.00 H new ATOM 0 HB VAL A 44 2.956 -3.735 3.969 1.00 0.00 H new ATOM 0 HG11 VAL A 44 1.741 -3.568 1.836 1.00 0.00 H new ATOM 0 HG12 VAL A 44 3.223 -2.583 1.831 1.00 0.00 H new ATOM 0 HG13 VAL A 44 3.187 -4.141 0.972 1.00 0.00 H new ATOM 0 HG21 VAL A 44 1.627 -5.647 3.167 1.00 0.00 H new ATOM 0 HG22 VAL A 44 3.069 -6.305 2.358 1.00 0.00 H new ATOM 0 HG23 VAL A 44 3.026 -6.174 4.133 1.00 0.00 H new ATOM 713 N LYS A 45 5.194 -4.546 5.542 1.00 0.00 N ATOM 714 CA LYS A 45 5.577 -5.203 6.787 1.00 0.00 C ATOM 715 C LYS A 45 4.513 -4.996 7.860 1.00 0.00 C ATOM 716 O LYS A 45 3.804 -3.990 7.859 1.00 0.00 O ATOM 717 CB LYS A 45 6.923 -4.665 7.278 1.00 0.00 C ATOM 718 CG LYS A 45 7.686 -5.645 8.154 1.00 0.00 C ATOM 719 CD LYS A 45 9.174 -5.340 8.165 1.00 0.00 C ATOM 720 CE LYS A 45 9.505 -4.215 9.134 1.00 0.00 C ATOM 721 NZ LYS A 45 9.789 -4.728 10.503 1.00 0.00 N ATOM 0 H LYS A 45 4.865 -3.587 5.655 1.00 0.00 H new ATOM 0 HA LYS A 45 5.669 -6.272 6.592 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.538 -4.406 6.416 1.00 0.00 H new ATOM 0 HB3 LYS A 45 6.755 -3.745 7.838 1.00 0.00 H new ATOM 0 HG2 LYS A 45 7.298 -5.604 9.172 1.00 0.00 H new ATOM 0 HG3 LYS A 45 7.524 -6.660 7.792 1.00 0.00 H new ATOM 0 HD2 LYS A 45 9.728 -6.236 8.443 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.497 -5.064 7.161 1.00 0.00 H new ATOM 0 HE2 LYS A 45 10.370 -3.662 8.767 1.00 0.00 H new ATOM 0 HE3 LYS A 45 8.672 -3.514 9.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 9.000 -4.486 11.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 9.901 -5.761 10.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 10.665 -4.296 10.861 1.00 0.00 H new ATOM 735 N ASN A 46 4.408 -5.954 8.776 1.00 0.00 N ATOM 736 CA ASN A 46 3.431 -5.875 9.856 1.00 0.00 C ATOM 737 C ASN A 46 4.102 -5.487 11.169 1.00 0.00 C ATOM 738 O ASN A 46 5.310 -5.256 11.216 1.00 0.00 O ATOM 739 CB ASN A 46 2.708 -7.214 10.016 1.00 0.00 C ATOM 740 CG ASN A 46 3.652 -8.339 10.395 1.00 0.00 C ATOM 741 OD1 ASN A 46 4.812 -8.103 10.736 1.00 0.00 O ATOM 742 ND2 ASN A 46 3.159 -9.570 10.338 1.00 0.00 N ATOM 0 H ASN A 46 4.987 -6.793 8.792 1.00 0.00 H new ATOM 0 HA ASN A 46 2.704 -5.105 9.599 1.00 0.00 H new ATOM 0 HB2 ASN A 46 1.936 -7.118 10.780 1.00 0.00 H new ATOM 0 HB3 ASN A 46 2.204 -7.465 9.083 1.00 0.00 H new ATOM 0 HD21 ASN A 46 3.747 -10.367 10.582 1.00 0.00 H new ATOM 0 HD22 ASN A 46 2.192 -9.719 10.050 1.00 0.00 H new ATOM 749 N GLU A 47 3.310 -5.417 12.235 1.00 0.00 N ATOM 750 CA GLU A 47 3.828 -5.056 13.549 1.00 0.00 C ATOM 751 C GLU A 47 4.815 -6.106 14.052 1.00 0.00 C ATOM 752 O GLU A 47 5.857 -5.773 14.614 1.00 0.00 O ATOM 753 CB GLU A 47 2.680 -4.899 14.549 1.00 0.00 C ATOM 754 CG GLU A 47 2.083 -3.502 14.576 1.00 0.00 C ATOM 755 CD GLU A 47 1.391 -3.188 15.888 1.00 0.00 C ATOM 756 OE1 GLU A 47 2.098 -2.917 16.881 1.00 0.00 O ATOM 757 OE2 GLU A 47 0.143 -3.214 15.922 1.00 0.00 O ATOM 0 H GLU A 47 2.308 -5.606 12.214 1.00 0.00 H new ATOM 0 HA GLU A 47 4.352 -4.105 13.456 1.00 0.00 H new ATOM 0 HB2 GLU A 47 1.896 -5.615 14.304 1.00 0.00 H new ATOM 0 HB3 GLU A 47 3.041 -5.150 15.546 1.00 0.00 H new ATOM 0 HG2 GLU A 47 2.872 -2.770 14.402 1.00 0.00 H new ATOM 0 HG3 GLU A 47 1.368 -3.401 13.759 1.00 0.00 H new ATOM 764 N ALA A 48 4.477 -7.374 13.845 1.00 0.00 N ATOM 765 CA ALA A 48 5.332 -8.473 14.275 1.00 0.00 C ATOM 766 C ALA A 48 6.756 -8.295 13.758 1.00 0.00 C ATOM 767 O ALA A 48 7.718 -8.709 14.404 1.00 0.00 O ATOM 768 CB ALA A 48 4.760 -9.802 13.806 1.00 0.00 C ATOM 0 H ALA A 48 3.616 -7.666 13.382 1.00 0.00 H new ATOM 0 HA ALA A 48 5.366 -8.470 15.364 1.00 0.00 H new ATOM 0 HB1 ALA A 48 5.409 -10.614 14.134 1.00 0.00 H new ATOM 0 HB2 ALA A 48 3.765 -9.939 14.229 1.00 0.00 H new ATOM 0 HB3 ALA A 48 4.695 -9.807 12.718 1.00 0.00 H new ATOM 774 N GLY A 49 6.883 -7.677 12.587 1.00 0.00 N ATOM 775 CA GLY A 49 8.193 -7.457 12.003 1.00 0.00 C ATOM 776 C GLY A 49 8.430 -8.311 10.774 1.00 0.00 C ATOM 777 O GLY A 49 9.562 -8.435 10.305 1.00 0.00 O ATOM 0 H GLY A 49 6.102 -7.325 12.033 1.00 0.00 H new ATOM 0 HA2 GLY A 49 8.297 -6.405 11.736 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.960 -7.674 12.746 1.00 0.00 H new ATOM 781 N ARG A 50 7.362 -8.904 10.251 1.00 0.00 N ATOM 782 CA ARG A 50 7.460 -9.754 9.071 1.00 0.00 C ATOM 783 C ARG A 50 7.020 -8.999 7.820 1.00 0.00 C ATOM 784 O ARG A 50 5.974 -8.350 7.810 1.00 0.00 O ATOM 785 CB ARG A 50 6.607 -11.011 9.249 1.00 0.00 C ATOM 786 CG ARG A 50 7.235 -12.049 10.164 1.00 0.00 C ATOM 787 CD ARG A 50 6.790 -13.456 9.798 1.00 0.00 C ATOM 788 NE ARG A 50 7.240 -14.444 10.775 1.00 0.00 N ATOM 789 CZ ARG A 50 6.861 -15.717 10.762 1.00 0.00 C ATOM 790 NH1 ARG A 50 6.030 -16.154 9.826 1.00 0.00 N ATOM 791 NH2 ARG A 50 7.314 -16.555 11.685 1.00 0.00 N ATOM 0 H ARG A 50 6.418 -8.811 10.626 1.00 0.00 H new ATOM 0 HA ARG A 50 8.503 -10.046 8.950 1.00 0.00 H new ATOM 0 HB2 ARG A 50 5.635 -10.726 9.651 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.429 -11.460 8.272 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.321 -11.982 10.101 1.00 0.00 H new ATOM 0 HG3 ARG A 50 6.962 -11.837 11.198 1.00 0.00 H new ATOM 0 HD2 ARG A 50 5.703 -13.485 9.727 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.181 -13.715 8.814 1.00 0.00 H new ATOM 0 HE ARG A 50 7.881 -14.140 11.508 1.00 0.00 H new ATOM 0 HH11 ARG A 50 5.681 -15.512 9.114 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.740 -17.132 9.818 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.954 -16.222 12.406 1.00 0.00 H new ATOM 0 HH22 ARG A 50 7.022 -17.532 11.674 1.00 0.00 H new ATOM 805 N SER A 51 7.825 -9.090 6.766 1.00 0.00 N ATOM 806 CA SER A 51 7.521 -8.413 5.511 1.00 0.00 C ATOM 807 C SER A 51 7.228 -9.423 4.406 1.00 0.00 C ATOM 808 O SER A 51 7.892 -10.453 4.299 1.00 0.00 O ATOM 809 CB SER A 51 8.686 -7.512 5.098 1.00 0.00 C ATOM 810 OG SER A 51 9.908 -8.229 5.091 1.00 0.00 O ATOM 0 H SER A 51 8.693 -9.626 6.756 1.00 0.00 H new ATOM 0 HA SER A 51 6.633 -7.800 5.664 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.497 -7.100 4.107 1.00 0.00 H new ATOM 0 HB3 SER A 51 8.759 -6.669 5.785 1.00 0.00 H new ATOM 0 HG SER A 51 10.637 -7.631 4.822 1.00 0.00 H new ATOM 816 N GLY A 52 6.227 -9.119 3.585 1.00 0.00 N ATOM 817 CA GLY A 52 5.862 -10.010 2.499 1.00 0.00 C ATOM 818 C GLY A 52 5.409 -9.260 1.262 1.00 0.00 C ATOM 819 O GLY A 52 4.860 -8.162 1.359 1.00 0.00 O ATOM 0 H GLY A 52 5.663 -8.272 3.653 1.00 0.00 H new ATOM 0 HA2 GLY A 52 6.716 -10.639 2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 52 5.064 -10.674 2.830 1.00 0.00 H new ATOM 823 N TYR A 53 5.639 -9.852 0.095 1.00 0.00 N ATOM 824 CA TYR A 53 5.255 -9.231 -1.166 1.00 0.00 C ATOM 825 C TYR A 53 3.751 -9.351 -1.396 1.00 0.00 C ATOM 826 O TYR A 53 3.175 -10.431 -1.258 1.00 0.00 O ATOM 827 CB TYR A 53 6.013 -9.876 -2.328 1.00 0.00 C ATOM 828 CG TYR A 53 7.497 -9.589 -2.316 1.00 0.00 C ATOM 829 CD1 TYR A 53 7.989 -8.356 -2.726 1.00 0.00 C ATOM 830 CD2 TYR A 53 8.407 -10.550 -1.895 1.00 0.00 C ATOM 831 CE1 TYR A 53 9.345 -8.089 -2.718 1.00 0.00 C ATOM 832 CE2 TYR A 53 9.764 -10.292 -1.882 1.00 0.00 C ATOM 833 CZ TYR A 53 10.228 -9.060 -2.294 1.00 0.00 C ATOM 834 OH TYR A 53 11.579 -8.799 -2.283 1.00 0.00 O ATOM 0 H TYR A 53 6.090 -10.762 -0.003 1.00 0.00 H new ATOM 0 HA TYR A 53 5.514 -8.173 -1.115 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.860 -10.955 -2.297 1.00 0.00 H new ATOM 0 HB3 TYR A 53 5.590 -9.521 -3.268 1.00 0.00 H new ATOM 0 HD1 TYR A 53 7.300 -7.593 -3.057 1.00 0.00 H new ATOM 0 HD2 TYR A 53 8.047 -11.516 -1.572 1.00 0.00 H new ATOM 0 HE1 TYR A 53 9.711 -7.126 -3.042 1.00 0.00 H new ATOM 0 HE2 TYR A 53 10.458 -11.051 -1.551 1.00 0.00 H new ATOM 0 HH TYR A 53 12.062 -9.587 -1.956 1.00 0.00 H new ATOM 844 N ILE A 54 3.122 -8.235 -1.749 1.00 0.00 N ATOM 845 CA ILE A 54 1.687 -8.215 -2.000 1.00 0.00 C ATOM 846 C ILE A 54 1.353 -7.351 -3.212 1.00 0.00 C ATOM 847 O ILE A 54 2.010 -6.348 -3.491 1.00 0.00 O ATOM 848 CB ILE A 54 0.909 -7.688 -0.780 1.00 0.00 C ATOM 849 CG1 ILE A 54 1.196 -6.200 -0.567 1.00 0.00 C ATOM 850 CG2 ILE A 54 1.272 -8.486 0.464 1.00 0.00 C ATOM 851 CD1 ILE A 54 0.170 -5.504 0.298 1.00 0.00 C ATOM 0 H ILE A 54 3.584 -7.333 -1.868 1.00 0.00 H new ATOM 0 HA ILE A 54 1.387 -9.244 -2.196 1.00 0.00 H new ATOM 0 HB ILE A 54 -0.158 -7.809 -0.968 1.00 0.00 H new ATOM 0 HG12 ILE A 54 2.179 -6.090 -0.110 1.00 0.00 H new ATOM 0 HG13 ILE A 54 1.238 -5.704 -1.537 1.00 0.00 H new ATOM 0 HG21 ILE A 54 0.714 -8.102 1.318 1.00 0.00 H new ATOM 0 HG22 ILE A 54 1.021 -9.535 0.309 1.00 0.00 H new ATOM 0 HG23 ILE A 54 2.341 -8.393 0.657 1.00 0.00 H new ATOM 0 HD11 ILE A 54 0.438 -4.453 0.406 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -0.812 -5.582 -0.168 1.00 0.00 H new ATOM 0 HD13 ILE A 54 0.144 -5.974 1.281 1.00 0.00 H new ATOM 863 N PRO A 55 0.306 -7.748 -3.951 1.00 0.00 N ATOM 864 CA PRO A 55 -0.140 -7.024 -5.144 1.00 0.00 C ATOM 865 C PRO A 55 -0.767 -5.676 -4.804 1.00 0.00 C ATOM 866 O PRO A 55 -1.723 -5.602 -4.032 1.00 0.00 O ATOM 867 CB PRO A 55 -1.186 -7.959 -5.757 1.00 0.00 C ATOM 868 CG PRO A 55 -1.689 -8.767 -4.611 1.00 0.00 C ATOM 869 CD PRO A 55 -0.522 -8.935 -3.678 1.00 0.00 C ATOM 0 HA PRO A 55 0.689 -6.792 -5.812 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -1.992 -7.397 -6.229 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -0.747 -8.594 -6.527 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.518 -8.264 -4.113 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.061 -9.734 -4.949 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.842 -8.971 -2.637 1.00 0.00 H new ATOM 0 HD3 PRO A 55 0.022 -9.859 -3.877 1.00 0.00 H new ATOM 877 N SER A 56 -0.222 -4.611 -5.384 1.00 0.00 N ATOM 878 CA SER A 56 -0.726 -3.265 -5.139 1.00 0.00 C ATOM 879 C SER A 56 -2.224 -3.187 -5.416 1.00 0.00 C ATOM 880 O SER A 56 -2.892 -2.236 -5.013 1.00 0.00 O ATOM 881 CB SER A 56 0.019 -2.252 -6.011 1.00 0.00 C ATOM 882 OG SER A 56 -0.259 -0.925 -5.601 1.00 0.00 O ATOM 0 H SER A 56 0.569 -4.655 -6.027 1.00 0.00 H new ATOM 0 HA SER A 56 -0.555 -3.025 -4.089 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.092 -2.437 -5.953 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.271 -2.382 -7.054 1.00 0.00 H new ATOM 0 HG SER A 56 0.581 -0.431 -5.501 1.00 0.00 H new ATOM 888 N ASN A 57 -2.745 -4.195 -6.108 1.00 0.00 N ATOM 889 CA ASN A 57 -4.165 -4.242 -6.440 1.00 0.00 C ATOM 890 C ASN A 57 -5.019 -4.258 -5.176 1.00 0.00 C ATOM 891 O ASN A 57 -6.199 -3.908 -5.208 1.00 0.00 O ATOM 892 CB ASN A 57 -4.470 -5.475 -7.292 1.00 0.00 C ATOM 893 CG ASN A 57 -4.228 -5.232 -8.769 1.00 0.00 C ATOM 894 OD1 ASN A 57 -5.112 -4.762 -9.485 1.00 0.00 O ATOM 895 ND2 ASN A 57 -3.026 -5.553 -9.232 1.00 0.00 N ATOM 0 H ASN A 57 -2.206 -4.990 -6.450 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.410 -3.346 -7.010 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.850 -6.307 -6.957 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.508 -5.770 -7.141 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -2.805 -5.413 -10.218 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.323 -5.940 -8.602 1.00 0.00 H new ATOM 902 N ILE A 58 -4.415 -4.667 -4.065 1.00 0.00 N ATOM 903 CA ILE A 58 -5.119 -4.727 -2.791 1.00 0.00 C ATOM 904 C ILE A 58 -4.612 -3.656 -1.831 1.00 0.00 C ATOM 905 O ILE A 58 -4.823 -3.741 -0.621 1.00 0.00 O ATOM 906 CB ILE A 58 -4.965 -6.109 -2.127 1.00 0.00 C ATOM 907 CG1 ILE A 58 -3.488 -6.414 -1.871 1.00 0.00 C ATOM 908 CG2 ILE A 58 -5.591 -7.187 -2.999 1.00 0.00 C ATOM 909 CD1 ILE A 58 -3.256 -7.318 -0.681 1.00 0.00 C ATOM 0 H ILE A 58 -3.439 -4.962 -4.022 1.00 0.00 H new ATOM 0 HA ILE A 58 -6.173 -4.550 -3.005 1.00 0.00 H new ATOM 0 HB ILE A 58 -5.485 -6.096 -1.169 1.00 0.00 H new ATOM 0 HG12 ILE A 58 -3.062 -6.880 -2.760 1.00 0.00 H new ATOM 0 HG13 ILE A 58 -2.953 -5.477 -1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 58 -5.475 -8.158 -2.517 1.00 0.00 H new ATOM 0 HG22 ILE A 58 -6.651 -6.974 -3.135 1.00 0.00 H new ATOM 0 HG23 ILE A 58 -5.096 -7.202 -3.970 1.00 0.00 H new ATOM 0 HD11 ILE A 58 -2.187 -7.492 -0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 58 -3.652 -6.845 0.218 1.00 0.00 H new ATOM 0 HD13 ILE A 58 -3.762 -8.270 -0.843 1.00 0.00 H new ATOM 921 N LEU A 59 -3.945 -2.646 -2.380 1.00 0.00 N ATOM 922 CA LEU A 59 -3.410 -1.555 -1.573 1.00 0.00 C ATOM 923 C LEU A 59 -4.093 -0.236 -1.919 1.00 0.00 C ATOM 924 O LEU A 59 -4.024 0.229 -3.056 1.00 0.00 O ATOM 925 CB LEU A 59 -1.900 -1.432 -1.784 1.00 0.00 C ATOM 926 CG LEU A 59 -1.029 -2.401 -0.984 1.00 0.00 C ATOM 927 CD1 LEU A 59 0.416 -1.927 -0.963 1.00 0.00 C ATOM 928 CD2 LEU A 59 -1.563 -2.553 0.433 1.00 0.00 C ATOM 0 H LEU A 59 -3.762 -2.560 -3.380 1.00 0.00 H new ATOM 0 HA LEU A 59 -3.607 -1.780 -0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -1.689 -1.575 -2.844 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -1.600 -0.414 -1.534 1.00 0.00 H new ATOM 0 HG LEU A 59 -1.063 -3.376 -1.470 1.00 0.00 H new ATOM 0 HD11 LEU A 59 1.021 -2.629 -0.389 1.00 0.00 H new ATOM 0 HD12 LEU A 59 0.795 -1.871 -1.983 1.00 0.00 H new ATOM 0 HD13 LEU A 59 0.469 -0.941 -0.501 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -0.931 -3.246 0.988 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -1.560 -1.582 0.929 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -2.582 -2.939 0.398 1.00 0.00 H new ATOM 940 N GLU A 60 -4.749 0.362 -0.930 1.00 0.00 N ATOM 941 CA GLU A 60 -5.443 1.629 -1.130 1.00 0.00 C ATOM 942 C GLU A 60 -4.709 2.768 -0.428 1.00 0.00 C ATOM 943 O GLU A 60 -4.000 2.569 0.559 1.00 0.00 O ATOM 944 CB GLU A 60 -6.879 1.537 -0.612 1.00 0.00 C ATOM 945 CG GLU A 60 -6.972 1.234 0.874 1.00 0.00 C ATOM 946 CD GLU A 60 -8.274 1.714 1.487 1.00 0.00 C ATOM 947 OE1 GLU A 60 -8.474 2.944 1.568 1.00 0.00 O ATOM 948 OE2 GLU A 60 -9.092 0.858 1.885 1.00 0.00 O ATOM 0 H GLU A 60 -4.815 -0.010 0.017 1.00 0.00 H new ATOM 0 HA GLU A 60 -5.463 1.838 -2.200 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -7.390 2.478 -0.815 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.407 0.761 -1.166 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -6.876 0.159 1.029 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -6.136 1.706 1.390 1.00 0.00 H new ATOM 955 N PRO A 61 -4.882 3.992 -0.948 1.00 0.00 N ATOM 956 CA PRO A 61 -4.246 5.188 -0.388 1.00 0.00 C ATOM 957 C PRO A 61 -4.829 5.574 0.967 1.00 0.00 C ATOM 958 O PRO A 61 -5.660 6.479 1.062 1.00 0.00 O ATOM 959 CB PRO A 61 -4.546 6.270 -1.427 1.00 0.00 C ATOM 960 CG PRO A 61 -5.786 5.806 -2.110 1.00 0.00 C ATOM 961 CD PRO A 61 -5.713 4.304 -2.123 1.00 0.00 C ATOM 0 HA PRO A 61 -3.182 5.036 -0.207 1.00 0.00 H new ATOM 0 HB2 PRO A 61 -4.694 7.242 -0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 61 -3.723 6.380 -2.133 1.00 0.00 H new ATOM 0 HG2 PRO A 61 -6.675 6.149 -1.581 1.00 0.00 H new ATOM 0 HG3 PRO A 61 -5.845 6.203 -3.123 1.00 0.00 H new ATOM 0 HD2 PRO A 61 -6.702 3.853 -2.046 1.00 0.00 H new ATOM 0 HD3 PRO A 61 -5.263 3.932 -3.043 1.00 0.00 H new