USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 347 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 44 THR OG1 : rot 180:sc= -0.721 USER MOD Set 1.2: A 58 THR OG1 : rot -90:sc= -1.81 USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 10 CYS SG : rot 180:sc= -0.732 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.313 X(o=-0.31,f=-0.015) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 MET CE :methyl 153:sc= -1.41 (180deg=-4.46!) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 MET CE :methyl 155:sc= -0.122 (180deg=-1.28) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N HIS A 9 -8.883 -0.242 -0.281 1.00 0.00 N ATOM 74 CA HIS A 9 -8.296 -0.903 0.879 1.00 0.00 C ATOM 75 C HIS A 9 -7.091 -1.746 0.472 1.00 0.00 C ATOM 76 O HIS A 9 -7.226 -2.724 -0.264 1.00 0.00 O ATOM 77 CB HIS A 9 -9.337 -1.782 1.573 1.00 0.00 C ATOM 78 CG HIS A 9 -10.637 -1.083 1.828 1.00 0.00 C ATOM 79 ND1 HIS A 9 -11.828 -1.479 1.258 1.00 0.00 N ATOM 80 CD2 HIS A 9 -10.928 -0.009 2.599 1.00 0.00 C ATOM 81 CE1 HIS A 9 -12.796 -0.677 1.666 1.00 0.00 C ATOM 82 NE2 HIS A 9 -12.276 0.223 2.481 1.00 0.00 N ATOM 0 HA HIS A 9 -7.961 -0.133 1.574 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -9.522 -2.664 0.960 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -8.930 -2.133 2.522 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -10.230 0.559 3.196 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -13.836 -0.746 1.381 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -12.792 0.969 2.947 1.00 0.00 H new ATOM 91 N CYS A 10 -5.915 -1.359 0.954 1.00 0.00 N ATOM 92 CA CYS A 10 -4.686 -2.079 0.639 1.00 0.00 C ATOM 93 C CYS A 10 -3.839 -2.283 1.891 1.00 0.00 C ATOM 94 O CYS A 10 -3.875 -1.472 2.817 1.00 0.00 O ATOM 95 CB CYS A 10 -3.882 -1.318 -0.417 1.00 0.00 C ATOM 96 SG CYS A 10 -3.110 0.199 0.194 1.00 0.00 S ATOM 0 H CYS A 10 -5.787 -0.552 1.564 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.958 -3.058 0.243 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.106 -1.975 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.540 -1.068 -1.249 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.451 0.770 -0.771 1.00 0.00 H new ATOM 102 N VAL A 11 -3.078 -3.373 1.913 1.00 0.00 N ATOM 103 CA VAL A 11 -2.222 -3.684 3.052 1.00 0.00 C ATOM 104 C VAL A 11 -0.801 -4.001 2.601 1.00 0.00 C ATOM 105 O VAL A 11 -0.594 -4.668 1.588 1.00 0.00 O ATOM 106 CB VAL A 11 -2.771 -4.878 3.856 1.00 0.00 C ATOM 107 CG1 VAL A 11 -4.153 -4.560 4.407 1.00 0.00 C ATOM 108 CG2 VAL A 11 -2.807 -6.130 2.994 1.00 0.00 C ATOM 0 H VAL A 11 -3.037 -4.055 1.156 1.00 0.00 H new ATOM 0 HA VAL A 11 -2.209 -2.800 3.689 1.00 0.00 H new ATOM 0 HB VAL A 11 -2.104 -5.064 4.698 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.525 -5.415 4.972 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -4.092 -3.691 5.062 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -4.833 -4.346 3.582 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.197 -6.963 3.578 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.450 -5.959 2.131 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.799 -6.367 2.654 1.00 0.00 H new ATOM 118 N ALA A 12 0.177 -3.517 3.360 1.00 0.00 N ATOM 119 CA ALA A 12 1.579 -3.750 3.040 1.00 0.00 C ATOM 120 C ALA A 12 1.880 -5.242 2.945 1.00 0.00 C ATOM 121 O ALA A 12 1.515 -6.015 3.831 1.00 0.00 O ATOM 122 CB ALA A 12 2.474 -3.094 4.081 1.00 0.00 C ATOM 0 H ALA A 12 0.023 -2.961 4.201 1.00 0.00 H new ATOM 0 HA ALA A 12 1.783 -3.302 2.067 1.00 0.00 H new ATOM 0 HB1 ALA A 12 3.519 -3.276 3.829 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.287 -2.020 4.097 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.259 -3.515 5.063 1.00 0.00 H new ATOM 128 N ILE A 13 2.547 -5.639 1.867 1.00 0.00 N ATOM 129 CA ILE A 13 2.897 -7.039 1.659 1.00 0.00 C ATOM 130 C ILE A 13 4.240 -7.371 2.299 1.00 0.00 C ATOM 131 O ILE A 13 4.380 -8.385 2.984 1.00 0.00 O ATOM 132 CB ILE A 13 2.956 -7.387 0.160 1.00 0.00 C ATOM 133 CG1 ILE A 13 1.730 -6.828 -0.565 1.00 0.00 C ATOM 134 CG2 ILE A 13 3.050 -8.893 -0.031 1.00 0.00 C ATOM 135 CD1 ILE A 13 1.840 -6.886 -2.072 1.00 0.00 C ATOM 0 H ILE A 13 2.856 -5.012 1.124 1.00 0.00 H new ATOM 0 HA ILE A 13 2.115 -7.633 2.132 1.00 0.00 H new ATOM 0 HB ILE A 13 3.848 -6.930 -0.269 1.00 0.00 H new ATOM 0 HG12 ILE A 13 0.847 -7.385 -0.252 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.578 -5.793 -0.260 1.00 0.00 H new ATOM 0 HG21 ILE A 13 3.091 -9.123 -1.096 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.951 -9.266 0.456 1.00 0.00 H new ATOM 0 HG23 ILE A 13 2.175 -9.371 0.410 1.00 0.00 H new ATOM 0 HD11 ILE A 13 0.936 -6.473 -2.519 1.00 0.00 H new ATOM 0 HD12 ILE A 13 2.703 -6.305 -2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 13 1.961 -7.922 -2.388 1.00 0.00 H new ATOM 147 N TYR A 14 5.226 -6.509 2.075 1.00 0.00 N ATOM 148 CA TYR A 14 6.559 -6.711 2.629 1.00 0.00 C ATOM 149 C TYR A 14 7.054 -5.450 3.331 1.00 0.00 C ATOM 150 O TYR A 14 6.744 -4.333 2.917 1.00 0.00 O ATOM 151 CB TYR A 14 7.539 -7.112 1.525 1.00 0.00 C ATOM 152 CG TYR A 14 6.958 -8.084 0.523 1.00 0.00 C ATOM 153 CD1 TYR A 14 6.774 -9.422 0.850 1.00 0.00 C ATOM 154 CD2 TYR A 14 6.592 -7.664 -0.750 1.00 0.00 C ATOM 155 CE1 TYR A 14 6.244 -10.313 -0.063 1.00 0.00 C ATOM 156 CE2 TYR A 14 6.060 -8.548 -1.668 1.00 0.00 C ATOM 157 CZ TYR A 14 5.889 -9.872 -1.320 1.00 0.00 C ATOM 158 OH TYR A 14 5.360 -10.757 -2.231 1.00 0.00 O ATOM 0 H TYR A 14 5.127 -5.663 1.513 1.00 0.00 H new ATOM 0 HA TYR A 14 6.501 -7.515 3.363 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.868 -6.215 1.000 1.00 0.00 H new ATOM 0 HB3 TYR A 14 8.423 -7.558 1.980 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.050 -9.771 1.834 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.726 -6.629 -1.026 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.108 -11.350 0.207 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.779 -8.205 -2.653 1.00 0.00 H new ATOM 0 HH TYR A 14 5.162 -10.286 -3.068 1.00 0.00 H new ATOM 168 N HIS A 15 7.826 -5.638 4.397 1.00 0.00 N ATOM 169 CA HIS A 15 8.367 -4.517 5.157 1.00 0.00 C ATOM 170 C HIS A 15 9.039 -3.507 4.232 1.00 0.00 C ATOM 171 O HIS A 15 10.029 -3.819 3.571 1.00 0.00 O ATOM 172 CB HIS A 15 9.367 -5.015 6.200 1.00 0.00 C ATOM 173 CG HIS A 15 9.577 -4.059 7.333 1.00 0.00 C ATOM 174 ND1 HIS A 15 10.748 -3.997 8.059 1.00 0.00 N ATOM 175 CD2 HIS A 15 8.758 -3.121 7.864 1.00 0.00 C ATOM 176 CE1 HIS A 15 10.640 -3.064 8.988 1.00 0.00 C ATOM 177 NE2 HIS A 15 9.442 -2.516 8.890 1.00 0.00 N ATOM 0 H HIS A 15 8.091 -6.556 4.754 1.00 0.00 H new ATOM 0 HA HIS A 15 7.539 -4.023 5.666 1.00 0.00 H new ATOM 0 HB2 HIS A 15 9.019 -5.968 6.599 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.324 -5.204 5.713 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.753 -2.891 7.541 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.401 -2.795 9.705 1.00 0.00 H new ATOM 0 HE2 HIS A 15 9.083 -1.766 9.480 1.00 0.00 H new ATOM 186 N PHE A 16 8.493 -2.296 4.190 1.00 0.00 N ATOM 187 CA PHE A 16 9.039 -1.240 3.344 1.00 0.00 C ATOM 188 C PHE A 16 9.354 0.006 4.166 1.00 0.00 C ATOM 189 O PHE A 16 8.555 0.429 5.001 1.00 0.00 O ATOM 190 CB PHE A 16 8.055 -0.893 2.226 1.00 0.00 C ATOM 191 CG PHE A 16 8.460 0.309 1.422 1.00 0.00 C ATOM 192 CD1 PHE A 16 8.214 1.589 1.893 1.00 0.00 C ATOM 193 CD2 PHE A 16 9.088 0.159 0.196 1.00 0.00 C ATOM 194 CE1 PHE A 16 8.585 2.696 1.154 1.00 0.00 C ATOM 195 CE2 PHE A 16 9.462 1.264 -0.547 1.00 0.00 C ATOM 196 CZ PHE A 16 9.211 2.534 -0.066 1.00 0.00 C ATOM 0 H PHE A 16 7.673 -2.021 4.731 1.00 0.00 H new ATOM 0 HA PHE A 16 9.966 -1.605 2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 16 7.958 -1.750 1.559 1.00 0.00 H new ATOM 0 HB3 PHE A 16 7.072 -0.715 2.661 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.727 1.723 2.848 1.00 0.00 H new ATOM 0 HD2 PHE A 16 9.288 -0.832 -0.184 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.385 3.688 1.531 1.00 0.00 H new ATOM 0 HE2 PHE A 16 9.950 1.134 -1.502 1.00 0.00 H new ATOM 0 HZ PHE A 16 9.504 3.399 -0.643 1.00 0.00 H new ATOM 206 N GLU A 17 10.523 0.590 3.921 1.00 0.00 N ATOM 207 CA GLU A 17 10.943 1.787 4.639 1.00 0.00 C ATOM 208 C GLU A 17 10.932 3.005 3.720 1.00 0.00 C ATOM 209 O GLU A 17 11.567 3.006 2.666 1.00 0.00 O ATOM 210 CB GLU A 17 12.342 1.591 5.227 1.00 0.00 C ATOM 211 CG GLU A 17 13.449 1.613 4.186 1.00 0.00 C ATOM 212 CD GLU A 17 13.989 3.008 3.938 1.00 0.00 C ATOM 213 OE1 GLU A 17 13.953 3.834 4.873 1.00 0.00 O ATOM 214 OE2 GLU A 17 14.448 3.273 2.807 1.00 0.00 O ATOM 0 H GLU A 17 11.195 0.254 3.231 1.00 0.00 H new ATOM 0 HA GLU A 17 10.236 1.959 5.451 1.00 0.00 H new ATOM 0 HB2 GLU A 17 12.531 2.373 5.962 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.373 0.640 5.758 1.00 0.00 H new ATOM 0 HG2 GLU A 17 14.263 0.965 4.513 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.071 1.202 3.250 1.00 0.00 H new ATOM 286 N ILE A 24 6.725 7.241 2.569 1.00 0.00 N ATOM 287 CA ILE A 24 6.212 6.790 3.856 1.00 0.00 C ATOM 288 C ILE A 24 6.641 5.356 4.147 1.00 0.00 C ATOM 289 O ILE A 24 6.969 4.598 3.234 1.00 0.00 O ATOM 290 CB ILE A 24 4.675 6.875 3.910 1.00 0.00 C ATOM 291 CG1 ILE A 24 4.160 6.345 5.250 1.00 0.00 C ATOM 292 CG2 ILE A 24 4.060 6.097 2.756 1.00 0.00 C ATOM 293 CD1 ILE A 24 2.730 6.738 5.546 1.00 0.00 C ATOM 0 HA ILE A 24 6.632 7.453 4.613 1.00 0.00 H new ATOM 0 HB ILE A 24 4.381 7.920 3.816 1.00 0.00 H new ATOM 0 HG12 ILE A 24 4.238 5.258 5.256 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.803 6.715 6.049 1.00 0.00 H new ATOM 0 HG21 ILE A 24 2.973 6.167 2.808 1.00 0.00 H new ATOM 0 HG22 ILE A 24 4.405 6.515 1.810 1.00 0.00 H new ATOM 0 HG23 ILE A 24 4.360 5.051 2.822 1.00 0.00 H new ATOM 0 HD11 ILE A 24 2.432 6.328 6.511 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.649 7.825 5.573 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.076 6.345 4.768 1.00 0.00 H new ATOM 305 N SER A 25 6.634 4.989 5.425 1.00 0.00 N ATOM 306 CA SER A 25 7.025 3.646 5.837 1.00 0.00 C ATOM 307 C SER A 25 5.811 2.843 6.293 1.00 0.00 C ATOM 308 O SER A 25 4.866 3.393 6.859 1.00 0.00 O ATOM 309 CB SER A 25 8.057 3.716 6.964 1.00 0.00 C ATOM 310 OG SER A 25 9.150 4.544 6.605 1.00 0.00 O ATOM 0 H SER A 25 6.362 5.603 6.193 1.00 0.00 H new ATOM 0 HA SER A 25 7.469 3.144 4.978 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.587 4.102 7.868 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.417 2.713 7.194 1.00 0.00 H new ATOM 0 HG SER A 25 9.794 4.573 7.343 1.00 0.00 H new ATOM 316 N MET A 26 5.844 1.539 6.042 1.00 0.00 N ATOM 317 CA MET A 26 4.746 0.659 6.427 1.00 0.00 C ATOM 318 C MET A 26 5.275 -0.625 7.059 1.00 0.00 C ATOM 319 O MET A 26 6.482 -0.866 7.080 1.00 0.00 O ATOM 320 CB MET A 26 3.882 0.323 5.210 1.00 0.00 C ATOM 321 CG MET A 26 4.687 -0.052 3.977 1.00 0.00 C ATOM 322 SD MET A 26 3.844 0.374 2.441 1.00 0.00 S ATOM 323 CE MET A 26 4.856 -0.498 1.247 1.00 0.00 C ATOM 0 H MET A 26 6.618 1.068 5.574 1.00 0.00 H new ATOM 0 HA MET A 26 4.136 1.182 7.163 1.00 0.00 H new ATOM 0 HB2 MET A 26 3.217 -0.502 5.464 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.251 1.180 4.975 1.00 0.00 H new ATOM 0 HG2 MET A 26 5.652 0.454 4.010 1.00 0.00 H new ATOM 0 HG3 MET A 26 4.888 -1.123 3.991 1.00 0.00 H new ATOM 0 HE1 MET A 26 4.255 -0.746 0.372 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.691 0.135 0.946 1.00 0.00 H new ATOM 0 HE3 MET A 26 5.239 -1.415 1.695 1.00 0.00 H new ATOM 333 N ALA A 27 4.365 -1.445 7.573 1.00 0.00 N ATOM 334 CA ALA A 27 4.740 -2.705 8.203 1.00 0.00 C ATOM 335 C ALA A 27 4.085 -3.888 7.499 1.00 0.00 C ATOM 336 O ALA A 27 2.956 -3.788 7.020 1.00 0.00 O ATOM 337 CB ALA A 27 4.363 -2.690 9.677 1.00 0.00 C ATOM 0 H ALA A 27 3.362 -1.259 7.566 1.00 0.00 H new ATOM 0 HA ALA A 27 5.821 -2.819 8.117 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.649 -3.637 10.135 1.00 0.00 H new ATOM 0 HB2 ALA A 27 4.883 -1.873 10.177 1.00 0.00 H new ATOM 0 HB3 ALA A 27 3.287 -2.549 9.776 1.00 0.00 H new ATOM 343 N GLU A 28 4.801 -5.007 7.440 1.00 0.00 N ATOM 344 CA GLU A 28 4.287 -6.208 6.793 1.00 0.00 C ATOM 345 C GLU A 28 2.887 -6.543 7.298 1.00 0.00 C ATOM 346 O GLU A 28 2.712 -6.964 8.441 1.00 0.00 O ATOM 347 CB GLU A 28 5.227 -7.390 7.042 1.00 0.00 C ATOM 348 CG GLU A 28 5.205 -8.429 5.934 1.00 0.00 C ATOM 349 CD GLU A 28 6.292 -9.475 6.093 1.00 0.00 C ATOM 350 OE1 GLU A 28 7.427 -9.101 6.453 1.00 0.00 O ATOM 351 OE2 GLU A 28 6.005 -10.668 5.858 1.00 0.00 O ATOM 0 H GLU A 28 5.737 -5.106 7.832 1.00 0.00 H new ATOM 0 HA GLU A 28 4.231 -6.016 5.722 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.244 -7.016 7.158 1.00 0.00 H new ATOM 0 HB3 GLU A 28 4.954 -7.868 7.983 1.00 0.00 H new ATOM 0 HG2 GLU A 28 4.232 -8.920 5.921 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.323 -7.931 4.972 1.00 0.00 H new ATOM 358 N GLY A 29 1.892 -6.350 6.438 1.00 0.00 N ATOM 359 CA GLY A 29 0.520 -6.635 6.814 1.00 0.00 C ATOM 360 C GLY A 29 -0.132 -5.481 7.550 1.00 0.00 C ATOM 361 O GLY A 29 -0.991 -5.688 8.406 1.00 0.00 O ATOM 0 H GLY A 29 2.012 -6.001 5.487 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.058 -6.864 5.919 1.00 0.00 H new ATOM 0 HA3 GLY A 29 0.497 -7.524 7.445 1.00 0.00 H new ATOM 365 N GLU A 30 0.280 -4.261 7.217 1.00 0.00 N ATOM 366 CA GLU A 30 -0.268 -3.070 7.855 1.00 0.00 C ATOM 367 C GLU A 30 -1.376 -2.458 7.003 1.00 0.00 C ATOM 368 O GLU A 30 -1.282 -2.422 5.775 1.00 0.00 O ATOM 369 CB GLU A 30 0.836 -2.038 8.093 1.00 0.00 C ATOM 370 CG GLU A 30 0.373 -0.822 8.877 1.00 0.00 C ATOM 371 CD GLU A 30 -0.249 -1.189 10.210 1.00 0.00 C ATOM 372 OE1 GLU A 30 0.314 -2.057 10.908 1.00 0.00 O ATOM 373 OE2 GLU A 30 -1.300 -0.609 10.554 1.00 0.00 O ATOM 0 H GLU A 30 0.991 -4.072 6.510 1.00 0.00 H new ATOM 0 HA GLU A 30 -0.692 -3.366 8.815 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.657 -2.514 8.629 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.230 -1.711 7.131 1.00 0.00 H new ATOM 0 HG2 GLU A 30 1.222 -0.159 9.047 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.352 -0.266 8.283 1.00 0.00 H new ATOM 380 N ASP A 31 -2.424 -1.978 7.662 1.00 0.00 N ATOM 381 CA ASP A 31 -3.551 -1.366 6.966 1.00 0.00 C ATOM 382 C ASP A 31 -3.209 0.053 6.521 1.00 0.00 C ATOM 383 O ASP A 31 -2.606 0.822 7.271 1.00 0.00 O ATOM 384 CB ASP A 31 -4.786 -1.347 7.869 1.00 0.00 C ATOM 385 CG ASP A 31 -4.852 -0.104 8.733 1.00 0.00 C ATOM 386 OD1 ASP A 31 -5.250 0.960 8.214 1.00 0.00 O ATOM 387 OD2 ASP A 31 -4.507 -0.195 9.930 1.00 0.00 O ATOM 0 H ASP A 31 -2.517 -2.000 8.677 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.767 -1.963 6.080 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -5.684 -1.406 7.253 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -4.779 -2.230 8.508 1.00 0.00 H new ATOM 392 N LEU A 32 -3.597 0.393 5.297 1.00 0.00 N ATOM 393 CA LEU A 32 -3.332 1.719 4.751 1.00 0.00 C ATOM 394 C LEU A 32 -4.545 2.249 3.994 1.00 0.00 C ATOM 395 O LEU A 32 -5.378 1.478 3.518 1.00 0.00 O ATOM 396 CB LEU A 32 -2.116 1.676 3.824 1.00 0.00 C ATOM 397 CG LEU A 32 -0.854 1.033 4.401 1.00 0.00 C ATOM 398 CD1 LEU A 32 0.026 0.490 3.285 1.00 0.00 C ATOM 399 CD2 LEU A 32 -0.085 2.034 5.250 1.00 0.00 C ATOM 0 H LEU A 32 -4.096 -0.232 4.664 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.124 2.393 5.582 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.393 1.136 2.919 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -1.876 2.696 3.525 1.00 0.00 H new ATOM 0 HG LEU A 32 -1.152 0.201 5.038 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.919 0.036 3.714 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.526 -0.260 2.719 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.316 1.305 2.621 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.810 1.559 5.652 1.00 0.00 H new ATOM 0 HD22 LEU A 32 0.202 2.887 4.636 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.715 2.374 6.072 1.00 0.00 H new ATOM 411 N SER A 33 -4.636 3.571 3.884 1.00 0.00 N ATOM 412 CA SER A 33 -5.748 4.204 3.185 1.00 0.00 C ATOM 413 C SER A 33 -5.331 4.643 1.785 1.00 0.00 C ATOM 414 O SER A 33 -4.562 5.592 1.622 1.00 0.00 O ATOM 415 CB SER A 33 -6.257 5.409 3.979 1.00 0.00 C ATOM 416 OG SER A 33 -7.027 4.997 5.094 1.00 0.00 O ATOM 0 H SER A 33 -3.954 4.224 4.270 1.00 0.00 H new ATOM 0 HA SER A 33 -6.551 3.472 3.093 1.00 0.00 H new ATOM 0 HB2 SER A 33 -5.412 6.008 4.318 1.00 0.00 H new ATOM 0 HB3 SER A 33 -6.860 6.046 3.332 1.00 0.00 H new ATOM 0 HG SER A 33 -7.339 5.785 5.585 1.00 0.00 H new ATOM 422 N LEU A 34 -5.842 3.946 0.776 1.00 0.00 N ATOM 423 CA LEU A 34 -5.523 4.262 -0.612 1.00 0.00 C ATOM 424 C LEU A 34 -5.979 5.674 -0.967 1.00 0.00 C ATOM 425 O LEU A 34 -7.150 6.017 -0.809 1.00 0.00 O ATOM 426 CB LEU A 34 -6.183 3.250 -1.550 1.00 0.00 C ATOM 427 CG LEU A 34 -5.452 2.980 -2.866 1.00 0.00 C ATOM 428 CD1 LEU A 34 -5.183 4.282 -3.605 1.00 0.00 C ATOM 429 CD2 LEU A 34 -4.152 2.231 -2.610 1.00 0.00 C ATOM 0 H LEU A 34 -6.479 3.158 0.893 1.00 0.00 H new ATOM 0 HA LEU A 34 -4.441 4.208 -0.732 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -6.290 2.306 -1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -7.189 3.601 -1.781 1.00 0.00 H new ATOM 0 HG LEU A 34 -6.090 2.357 -3.492 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.662 4.070 -4.539 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -6.128 4.779 -3.822 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.565 4.931 -2.985 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.645 2.047 -3.557 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -3.509 2.829 -1.964 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -4.370 1.280 -2.125 1.00 0.00 H new ATOM 441 N MET A 35 -5.045 6.487 -1.450 1.00 0.00 N ATOM 442 CA MET A 35 -5.351 7.861 -1.831 1.00 0.00 C ATOM 443 C MET A 35 -5.118 8.077 -3.323 1.00 0.00 C ATOM 444 O MET A 35 -6.061 8.298 -4.081 1.00 0.00 O ATOM 445 CB MET A 35 -4.497 8.840 -1.023 1.00 0.00 C ATOM 446 CG MET A 35 -4.779 8.803 0.471 1.00 0.00 C ATOM 447 SD MET A 35 -6.226 9.776 0.929 1.00 0.00 S ATOM 448 CE MET A 35 -7.432 8.481 1.203 1.00 0.00 C ATOM 0 H MET A 35 -4.071 6.218 -1.587 1.00 0.00 H new ATOM 0 HA MET A 35 -6.404 8.045 -1.615 1.00 0.00 H new ATOM 0 HB2 MET A 35 -3.444 8.615 -1.191 1.00 0.00 H new ATOM 0 HB3 MET A 35 -4.670 9.851 -1.392 1.00 0.00 H new ATOM 0 HG2 MET A 35 -4.927 7.769 0.783 1.00 0.00 H new ATOM 0 HG3 MET A 35 -3.909 9.177 1.010 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.200 8.838 1.890 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.893 8.206 0.254 1.00 0.00 H new ATOM 0 HE3 MET A 35 -6.938 7.609 1.632 1.00 0.00 H new ATOM 458 N GLU A 36 -3.856 8.010 -3.736 1.00 0.00 N ATOM 459 CA GLU A 36 -3.501 8.199 -5.137 1.00 0.00 C ATOM 460 C GLU A 36 -3.170 6.865 -5.799 1.00 0.00 C ATOM 461 O GLU A 36 -2.225 6.183 -5.404 1.00 0.00 O ATOM 462 CB GLU A 36 -2.310 9.152 -5.260 1.00 0.00 C ATOM 463 CG GLU A 36 -2.699 10.621 -5.219 1.00 0.00 C ATOM 464 CD GLU A 36 -3.645 10.941 -4.078 1.00 0.00 C ATOM 465 OE1 GLU A 36 -4.807 10.486 -4.124 1.00 0.00 O ATOM 466 OE2 GLU A 36 -3.223 11.648 -3.139 1.00 0.00 O ATOM 0 H GLU A 36 -3.064 7.826 -3.121 1.00 0.00 H new ATOM 0 HA GLU A 36 -4.360 8.635 -5.648 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -1.607 8.948 -4.452 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -1.788 8.949 -6.195 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -1.799 11.229 -5.122 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -3.169 10.895 -6.164 1.00 0.00 H new ATOM 473 N GLU A 37 -3.955 6.500 -6.808 1.00 0.00 N ATOM 474 CA GLU A 37 -3.745 5.247 -7.524 1.00 0.00 C ATOM 475 C GLU A 37 -2.519 5.335 -8.428 1.00 0.00 C ATOM 476 O GLU A 37 -2.047 6.427 -8.746 1.00 0.00 O ATOM 477 CB GLU A 37 -4.981 4.896 -8.355 1.00 0.00 C ATOM 478 CG GLU A 37 -5.978 4.014 -7.621 1.00 0.00 C ATOM 479 CD GLU A 37 -5.504 2.579 -7.495 1.00 0.00 C ATOM 480 OE1 GLU A 37 -4.784 2.275 -6.521 1.00 0.00 O ATOM 481 OE2 GLU A 37 -5.855 1.760 -8.370 1.00 0.00 O ATOM 0 H GLU A 37 -4.741 7.054 -7.148 1.00 0.00 H new ATOM 0 HA GLU A 37 -3.576 4.462 -6.788 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.478 5.817 -8.658 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -4.664 4.390 -9.267 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -6.156 4.423 -6.626 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -6.932 4.033 -8.149 1.00 0.00 H new ATOM 488 N ASP A 38 -2.010 4.179 -8.838 1.00 0.00 N ATOM 489 CA ASP A 38 -0.839 4.124 -9.706 1.00 0.00 C ATOM 490 C ASP A 38 -1.230 3.711 -11.121 1.00 0.00 C ATOM 491 O ASP A 38 -1.829 2.655 -11.327 1.00 0.00 O ATOM 492 CB ASP A 38 0.195 3.147 -9.143 1.00 0.00 C ATOM 493 CG ASP A 38 0.009 1.739 -9.672 1.00 0.00 C ATOM 494 OD1 ASP A 38 -1.028 1.118 -9.357 1.00 0.00 O ATOM 495 OD2 ASP A 38 0.899 1.258 -10.403 1.00 0.00 O ATOM 0 H ASP A 38 -2.390 3.267 -8.584 1.00 0.00 H new ATOM 0 HA ASP A 38 -0.401 5.121 -9.746 1.00 0.00 H new ATOM 0 HB2 ASP A 38 1.196 3.497 -9.395 1.00 0.00 H new ATOM 0 HB3 ASP A 38 0.125 3.136 -8.055 1.00 0.00 H new ATOM 500 N LYS A 39 -0.889 4.550 -12.093 1.00 0.00 N ATOM 501 CA LYS A 39 -1.204 4.273 -13.489 1.00 0.00 C ATOM 502 C LYS A 39 0.049 3.871 -14.260 1.00 0.00 C ATOM 503 O LYS A 39 0.803 4.724 -14.726 1.00 0.00 O ATOM 504 CB LYS A 39 -1.846 5.499 -14.142 1.00 0.00 C ATOM 505 CG LYS A 39 -3.280 5.741 -13.704 1.00 0.00 C ATOM 506 CD LYS A 39 -3.639 7.216 -13.758 1.00 0.00 C ATOM 507 CE LYS A 39 -4.073 7.634 -15.154 1.00 0.00 C ATOM 508 NZ LYS A 39 -4.936 8.847 -15.127 1.00 0.00 N ATOM 0 H LYS A 39 -0.394 5.428 -11.939 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.909 3.443 -13.518 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.249 6.380 -13.906 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.821 5.378 -15.225 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.957 5.177 -14.346 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.419 5.369 -12.689 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.441 7.422 -13.050 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.780 7.812 -13.449 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.192 7.829 -15.765 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.614 6.814 -15.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.211 9.099 -16.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.789 8.653 -14.565 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.412 9.637 -14.699 1.00 0.00 H new ATOM 522 N GLY A 40 0.264 2.565 -14.391 1.00 0.00 N ATOM 523 CA GLY A 40 1.427 2.073 -15.108 1.00 0.00 C ATOM 524 C GLY A 40 2.722 2.664 -14.586 1.00 0.00 C ATOM 525 O GLY A 40 3.726 2.699 -15.297 1.00 0.00 O ATOM 0 H GLY A 40 -0.346 1.839 -14.014 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.468 0.987 -15.026 1.00 0.00 H new ATOM 0 HA3 GLY A 40 1.324 2.309 -16.167 1.00 0.00 H new ATOM 529 N ASP A 41 2.699 3.129 -13.342 1.00 0.00 N ATOM 530 CA ASP A 41 3.880 3.722 -12.726 1.00 0.00 C ATOM 531 C ASP A 41 4.400 2.844 -11.592 1.00 0.00 C ATOM 532 O ASP A 41 5.607 2.702 -11.406 1.00 0.00 O ATOM 533 CB ASP A 41 3.559 5.121 -12.199 1.00 0.00 C ATOM 534 CG ASP A 41 3.492 6.155 -13.305 1.00 0.00 C ATOM 535 OD1 ASP A 41 4.091 5.919 -14.375 1.00 0.00 O ATOM 536 OD2 ASP A 41 2.840 7.201 -13.101 1.00 0.00 O ATOM 0 H ASP A 41 1.876 3.107 -12.740 1.00 0.00 H new ATOM 0 HA ASP A 41 4.657 3.799 -13.487 1.00 0.00 H new ATOM 0 HB2 ASP A 41 2.606 5.097 -11.670 1.00 0.00 H new ATOM 0 HB3 ASP A 41 4.318 5.416 -11.475 1.00 0.00 H new ATOM 541 N GLY A 42 3.477 2.257 -10.834 1.00 0.00 N ATOM 542 CA GLY A 42 3.861 1.402 -9.727 1.00 0.00 C ATOM 543 C GLY A 42 4.039 2.172 -8.434 1.00 0.00 C ATOM 544 O GLY A 42 4.634 1.669 -7.480 1.00 0.00 O ATOM 0 H GLY A 42 2.471 2.359 -10.968 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.102 0.632 -9.586 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.792 0.891 -9.973 1.00 0.00 H new ATOM 548 N TRP A 43 3.525 3.396 -8.401 1.00 0.00 N ATOM 549 CA TRP A 43 3.632 4.239 -7.215 1.00 0.00 C ATOM 550 C TRP A 43 2.251 4.601 -6.679 1.00 0.00 C ATOM 551 O TRP A 43 1.452 5.234 -7.369 1.00 0.00 O ATOM 552 CB TRP A 43 4.417 5.511 -7.537 1.00 0.00 C ATOM 553 CG TRP A 43 5.893 5.281 -7.664 1.00 0.00 C ATOM 554 CD1 TRP A 43 6.629 5.299 -8.814 1.00 0.00 C ATOM 555 CD2 TRP A 43 6.811 4.997 -6.602 1.00 0.00 C ATOM 556 NE1 TRP A 43 7.949 5.043 -8.532 1.00 0.00 N ATOM 557 CE2 TRP A 43 8.087 4.855 -7.182 1.00 0.00 C ATOM 558 CE3 TRP A 43 6.679 4.850 -5.219 1.00 0.00 C ATOM 559 CZ2 TRP A 43 9.221 4.573 -6.425 1.00 0.00 C ATOM 560 CZ3 TRP A 43 7.805 4.570 -4.469 1.00 0.00 C ATOM 561 CH2 TRP A 43 9.063 4.434 -5.072 1.00 0.00 C ATOM 0 H TRP A 43 3.030 3.827 -9.182 1.00 0.00 H new ATOM 0 HA TRP A 43 4.164 3.677 -6.447 1.00 0.00 H new ATOM 0 HB2 TRP A 43 4.041 5.936 -8.468 1.00 0.00 H new ATOM 0 HB3 TRP A 43 4.237 6.248 -6.755 1.00 0.00 H new ATOM 0 HD1 TRP A 43 6.232 5.487 -9.801 1.00 0.00 H new ATOM 0 HE1 TRP A 43 8.704 5.000 -9.217 1.00 0.00 H new ATOM 0 HE3 TRP A 43 5.714 4.953 -4.745 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 10.191 4.468 -6.888 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 7.714 4.454 -3.399 1.00 0.00 H new ATOM 0 HH2 TRP A 43 9.924 4.215 -4.458 1.00 0.00 H new ATOM 572 N THR A 44 1.976 4.196 -5.442 1.00 0.00 N ATOM 573 CA THR A 44 0.691 4.478 -4.814 1.00 0.00 C ATOM 574 C THR A 44 0.878 5.148 -3.458 1.00 0.00 C ATOM 575 O THR A 44 1.672 4.693 -2.634 1.00 0.00 O ATOM 576 CB THR A 44 -0.137 3.193 -4.629 1.00 0.00 C ATOM 577 OG1 THR A 44 -0.444 2.619 -5.905 1.00 0.00 O ATOM 578 CG2 THR A 44 -1.427 3.484 -3.876 1.00 0.00 C ATOM 0 H THR A 44 2.626 3.672 -4.856 1.00 0.00 H new ATOM 0 HA THR A 44 0.155 5.154 -5.480 1.00 0.00 H new ATOM 0 HB THR A 44 0.455 2.487 -4.046 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.969 1.801 -5.778 1.00 0.00 H new ATOM 0 HG21 THR A 44 -1.995 2.561 -3.757 1.00 0.00 H new ATOM 0 HG22 THR A 44 -1.191 3.893 -2.894 1.00 0.00 H new ATOM 0 HG23 THR A 44 -2.021 4.206 -4.437 1.00 0.00 H new ATOM 586 N ARG A 45 0.141 6.231 -3.232 1.00 0.00 N ATOM 587 CA ARG A 45 0.226 6.964 -1.974 1.00 0.00 C ATOM 588 C ARG A 45 -0.913 6.571 -1.038 1.00 0.00 C ATOM 589 O ARG A 45 -2.082 6.587 -1.424 1.00 0.00 O ATOM 590 CB ARG A 45 0.191 8.471 -2.235 1.00 0.00 C ATOM 591 CG ARG A 45 0.403 9.310 -0.985 1.00 0.00 C ATOM 592 CD ARG A 45 0.542 10.786 -1.323 1.00 0.00 C ATOM 593 NE ARG A 45 1.931 11.163 -1.570 1.00 0.00 N ATOM 594 CZ ARG A 45 2.389 12.404 -1.442 1.00 0.00 C ATOM 595 NH1 ARG A 45 1.573 13.381 -1.072 1.00 0.00 N ATOM 596 NH2 ARG A 45 3.667 12.668 -1.685 1.00 0.00 N ATOM 0 H ARG A 45 -0.521 6.620 -3.903 1.00 0.00 H new ATOM 0 HA ARG A 45 1.171 6.707 -1.495 1.00 0.00 H new ATOM 0 HB2 ARG A 45 0.959 8.723 -2.966 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -0.769 8.732 -2.679 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -0.436 9.169 -0.304 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.297 8.969 -0.464 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -0.058 11.014 -2.204 1.00 0.00 H new ATOM 0 HD3 ARG A 45 0.144 11.384 -0.503 1.00 0.00 H new ATOM 0 HE ARG A 45 2.585 10.434 -1.856 1.00 0.00 H new ATOM 0 HH11 ARG A 45 0.590 13.181 -0.885 1.00 0.00 H new ATOM 0 HH12 ARG A 45 1.928 14.332 -0.975 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.297 11.918 -1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.019 13.620 -1.587 1.00 0.00 H new ATOM 610 N VAL A 46 -0.564 6.218 0.195 1.00 0.00 N ATOM 611 CA VAL A 46 -1.556 5.822 1.187 1.00 0.00 C ATOM 612 C VAL A 46 -1.372 6.595 2.488 1.00 0.00 C ATOM 613 O VAL A 46 -0.278 7.075 2.787 1.00 0.00 O ATOM 614 CB VAL A 46 -1.481 4.313 1.484 1.00 0.00 C ATOM 615 CG1 VAL A 46 -1.637 3.508 0.203 1.00 0.00 C ATOM 616 CG2 VAL A 46 -0.173 3.972 2.182 1.00 0.00 C ATOM 0 H VAL A 46 0.399 6.198 0.531 1.00 0.00 H new ATOM 0 HA VAL A 46 -2.534 6.054 0.766 1.00 0.00 H new ATOM 0 HB VAL A 46 -2.302 4.051 2.152 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -1.581 2.444 0.433 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -2.602 3.731 -0.252 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -0.839 3.771 -0.492 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -0.137 2.902 2.384 1.00 0.00 H new ATOM 0 HG22 VAL A 46 0.664 4.249 1.541 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -0.108 4.521 3.121 1.00 0.00 H new ATOM 626 N ARG A 47 -2.448 6.712 3.258 1.00 0.00 N ATOM 627 CA ARG A 47 -2.405 7.427 4.528 1.00 0.00 C ATOM 628 C ARG A 47 -2.346 6.452 5.700 1.00 0.00 C ATOM 629 O ARG A 47 -2.837 5.326 5.609 1.00 0.00 O ATOM 630 CB ARG A 47 -3.629 8.335 4.667 1.00 0.00 C ATOM 631 CG ARG A 47 -3.517 9.338 5.805 1.00 0.00 C ATOM 632 CD ARG A 47 -4.860 9.978 6.117 1.00 0.00 C ATOM 633 NE ARG A 47 -4.896 10.546 7.462 1.00 0.00 N ATOM 634 CZ ARG A 47 -6.020 10.815 8.117 1.00 0.00 C ATOM 635 NH1 ARG A 47 -7.195 10.568 7.553 1.00 0.00 N ATOM 636 NH2 ARG A 47 -5.971 11.332 9.338 1.00 0.00 N ATOM 0 H ARG A 47 -3.361 6.321 3.025 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.503 8.039 4.542 1.00 0.00 H new ATOM 0 HB2 ARG A 47 -3.779 8.874 3.732 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -4.513 7.717 4.824 1.00 0.00 H new ATOM 0 HG2 ARG A 47 -3.135 8.839 6.695 1.00 0.00 H new ATOM 0 HG3 ARG A 47 -2.797 10.112 5.540 1.00 0.00 H new ATOM 0 HD2 ARG A 47 -5.067 10.761 5.387 1.00 0.00 H new ATOM 0 HD3 ARG A 47 -5.649 9.232 6.017 1.00 0.00 H new ATOM 0 HE ARG A 47 -4.009 10.747 7.924 1.00 0.00 H new ATOM 0 HH11 ARG A 47 -7.237 10.171 6.614 1.00 0.00 H new ATOM 0 HH12 ARG A 47 -8.057 10.775 8.058 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -5.069 11.523 9.775 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -6.835 11.538 9.840 1.00 0.00 H new ATOM 650 N ARG A 48 -1.742 6.892 6.799 1.00 0.00 N ATOM 651 CA ARG A 48 -1.618 6.058 7.988 1.00 0.00 C ATOM 652 C ARG A 48 -2.516 6.571 9.110 1.00 0.00 C ATOM 653 O ARG A 48 -2.612 7.777 9.340 1.00 0.00 O ATOM 654 CB ARG A 48 -0.163 6.021 8.461 1.00 0.00 C ATOM 655 CG ARG A 48 0.699 5.026 7.703 1.00 0.00 C ATOM 656 CD ARG A 48 2.163 5.142 8.099 1.00 0.00 C ATOM 657 NE ARG A 48 2.481 4.320 9.264 1.00 0.00 N ATOM 658 CZ ARG A 48 3.501 4.565 10.079 1.00 0.00 C ATOM 659 NH1 ARG A 48 4.296 5.602 9.859 1.00 0.00 N ATOM 660 NH2 ARG A 48 3.726 3.772 11.119 1.00 0.00 N ATOM 0 H ARG A 48 -1.331 7.821 6.891 1.00 0.00 H new ATOM 0 HA ARG A 48 -1.935 5.048 7.727 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.269 7.016 8.357 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -0.141 5.773 9.522 1.00 0.00 H new ATOM 0 HG2 ARG A 48 0.347 4.014 7.900 1.00 0.00 H new ATOM 0 HG3 ARG A 48 0.596 5.196 6.631 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.791 4.841 7.260 1.00 0.00 H new ATOM 0 HD3 ARG A 48 2.399 6.184 8.315 1.00 0.00 H new ATOM 0 HE ARG A 48 1.888 3.514 9.462 1.00 0.00 H new ATOM 0 HH11 ARG A 48 4.126 6.215 9.062 1.00 0.00 H new ATOM 0 HH12 ARG A 48 5.078 5.787 10.487 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.116 2.974 11.293 1.00 0.00 H new ATOM 0 HH22 ARG A 48 4.509 3.961 11.744 1.00 0.00 H new ATOM 725 N GLU A 53 1.685 10.145 5.275 1.00 0.00 N ATOM 726 CA GLU A 53 1.429 9.698 3.911 1.00 0.00 C ATOM 727 C GLU A 53 2.709 9.725 3.080 1.00 0.00 C ATOM 728 O GLU A 53 3.648 10.456 3.391 1.00 0.00 O ATOM 729 CB GLU A 53 0.363 10.577 3.253 1.00 0.00 C ATOM 730 CG GLU A 53 0.877 11.942 2.829 1.00 0.00 C ATOM 731 CD GLU A 53 1.414 12.751 3.994 1.00 0.00 C ATOM 732 OE1 GLU A 53 0.650 12.994 4.951 1.00 0.00 O ATOM 733 OE2 GLU A 53 2.600 13.141 3.948 1.00 0.00 O ATOM 0 HA GLU A 53 1.066 8.671 3.955 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -0.034 10.060 2.379 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -0.466 10.710 3.948 1.00 0.00 H new ATOM 0 HG2 GLU A 53 1.665 11.815 2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 53 0.071 12.496 2.348 1.00 0.00 H new ATOM 740 N GLY A 54 2.738 8.921 2.021 1.00 0.00 N ATOM 741 CA GLY A 54 3.907 8.867 1.163 1.00 0.00 C ATOM 742 C GLY A 54 3.704 7.961 -0.036 1.00 0.00 C ATOM 743 O GLY A 54 2.799 7.127 -0.046 1.00 0.00 O ATOM 0 H GLY A 54 1.973 8.307 1.742 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.148 9.873 0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.762 8.515 1.740 1.00 0.00 H new ATOM 747 N TYR A 55 4.548 8.126 -1.049 1.00 0.00 N ATOM 748 CA TYR A 55 4.455 7.319 -2.260 1.00 0.00 C ATOM 749 C TYR A 55 5.133 5.966 -2.066 1.00 0.00 C ATOM 750 O TYR A 55 6.360 5.866 -2.075 1.00 0.00 O ATOM 751 CB TYR A 55 5.090 8.057 -3.439 1.00 0.00 C ATOM 752 CG TYR A 55 4.203 9.128 -4.033 1.00 0.00 C ATOM 753 CD1 TYR A 55 3.141 8.795 -4.865 1.00 0.00 C ATOM 754 CD2 TYR A 55 4.427 10.472 -3.762 1.00 0.00 C ATOM 755 CE1 TYR A 55 2.328 9.770 -5.410 1.00 0.00 C ATOM 756 CE2 TYR A 55 3.618 11.453 -4.302 1.00 0.00 C ATOM 757 CZ TYR A 55 2.570 11.097 -5.125 1.00 0.00 C ATOM 758 OH TYR A 55 1.763 12.072 -5.666 1.00 0.00 O ATOM 0 H TYR A 55 5.304 8.811 -1.055 1.00 0.00 H new ATOM 0 HA TYR A 55 3.400 7.148 -2.473 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.025 8.512 -3.111 1.00 0.00 H new ATOM 0 HB3 TYR A 55 5.342 7.335 -4.215 1.00 0.00 H new ATOM 0 HD1 TYR A 55 2.948 7.756 -5.089 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.247 10.755 -3.119 1.00 0.00 H new ATOM 0 HE1 TYR A 55 1.507 9.494 -6.056 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.805 12.493 -4.081 1.00 0.00 H new ATOM 0 HH TYR A 55 2.068 12.953 -5.365 1.00 0.00 H new ATOM 768 N VAL A 56 4.324 4.926 -1.892 1.00 0.00 N ATOM 769 CA VAL A 56 4.844 3.577 -1.698 1.00 0.00 C ATOM 770 C VAL A 56 4.743 2.760 -2.982 1.00 0.00 C ATOM 771 O VAL A 56 3.883 2.994 -3.830 1.00 0.00 O ATOM 772 CB VAL A 56 4.090 2.842 -0.574 1.00 0.00 C ATOM 773 CG1 VAL A 56 4.356 3.504 0.769 1.00 0.00 C ATOM 774 CG2 VAL A 56 2.599 2.799 -0.872 1.00 0.00 C ATOM 0 H VAL A 56 3.306 4.991 -1.881 1.00 0.00 H new ATOM 0 HA VAL A 56 5.892 3.678 -1.416 1.00 0.00 H new ATOM 0 HB VAL A 56 4.456 1.817 -0.525 1.00 0.00 H new ATOM 0 HG11 VAL A 56 3.815 2.971 1.551 1.00 0.00 H new ATOM 0 HG12 VAL A 56 5.424 3.476 0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 56 4.020 4.540 0.737 1.00 0.00 H new ATOM 0 HG21 VAL A 56 2.082 2.276 -0.067 1.00 0.00 H new ATOM 0 HG22 VAL A 56 2.214 3.816 -0.950 1.00 0.00 H new ATOM 0 HG23 VAL A 56 2.431 2.274 -1.812 1.00 0.00 H new ATOM 784 N PRO A 57 5.644 1.777 -3.129 1.00 0.00 N ATOM 785 CA PRO A 57 5.677 0.904 -4.306 1.00 0.00 C ATOM 786 C PRO A 57 4.486 -0.047 -4.356 1.00 0.00 C ATOM 787 O PRO A 57 4.257 -0.823 -3.428 1.00 0.00 O ATOM 788 CB PRO A 57 6.980 0.119 -4.128 1.00 0.00 C ATOM 789 CG PRO A 57 7.231 0.128 -2.660 1.00 0.00 C ATOM 790 CD PRO A 57 6.698 1.442 -2.157 1.00 0.00 C ATOM 0 HA PRO A 57 5.627 1.471 -5.236 1.00 0.00 H new ATOM 0 HB2 PRO A 57 6.884 -0.899 -4.507 1.00 0.00 H new ATOM 0 HB3 PRO A 57 7.801 0.586 -4.673 1.00 0.00 H new ATOM 0 HG2 PRO A 57 6.730 -0.709 -2.173 1.00 0.00 H new ATOM 0 HG3 PRO A 57 8.295 0.031 -2.445 1.00 0.00 H new ATOM 0 HD2 PRO A 57 6.299 1.354 -1.146 1.00 0.00 H new ATOM 0 HD3 PRO A 57 7.475 2.206 -2.127 1.00 0.00 H new ATOM 798 N THR A 58 3.728 0.018 -5.447 1.00 0.00 N ATOM 799 CA THR A 58 2.560 -0.836 -5.618 1.00 0.00 C ATOM 800 C THR A 58 2.895 -2.292 -5.318 1.00 0.00 C ATOM 801 O THR A 58 2.095 -3.012 -4.719 1.00 0.00 O ATOM 802 CB THR A 58 1.995 -0.735 -7.047 1.00 0.00 C ATOM 803 OG1 THR A 58 1.996 0.631 -7.479 1.00 0.00 O ATOM 804 CG2 THR A 58 0.580 -1.291 -7.111 1.00 0.00 C ATOM 0 H THR A 58 3.903 0.654 -6.225 1.00 0.00 H new ATOM 0 HA THR A 58 1.807 -0.487 -4.912 1.00 0.00 H new ATOM 0 HB THR A 58 2.630 -1.325 -7.707 1.00 0.00 H new ATOM 0 HG1 THR A 58 1.145 1.052 -7.235 1.00 0.00 H new ATOM 0 HG21 THR A 58 0.202 -1.209 -8.130 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.587 -2.339 -6.810 1.00 0.00 H new ATOM 0 HG23 THR A 58 -0.064 -0.725 -6.439 1.00 0.00 H new ATOM 812 N SER A 59 4.081 -2.720 -5.736 1.00 0.00 N ATOM 813 CA SER A 59 4.521 -4.093 -5.515 1.00 0.00 C ATOM 814 C SER A 59 4.377 -4.479 -4.046 1.00 0.00 C ATOM 815 O SER A 59 4.131 -5.640 -3.718 1.00 0.00 O ATOM 816 CB SER A 59 5.975 -4.263 -5.959 1.00 0.00 C ATOM 817 OG SER A 59 6.146 -3.864 -7.308 1.00 0.00 O ATOM 0 H SER A 59 4.755 -2.136 -6.230 1.00 0.00 H new ATOM 0 HA SER A 59 3.888 -4.752 -6.110 1.00 0.00 H new ATOM 0 HB2 SER A 59 6.626 -3.671 -5.316 1.00 0.00 H new ATOM 0 HB3 SER A 59 6.274 -5.305 -5.844 1.00 0.00 H new ATOM 0 HG SER A 59 7.084 -3.981 -7.567 1.00 0.00 H new ATOM 823 N TYR A 60 4.533 -3.497 -3.165 1.00 0.00 N ATOM 824 CA TYR A 60 4.424 -3.732 -1.730 1.00 0.00 C ATOM 825 C TYR A 60 3.009 -3.443 -1.237 1.00 0.00 C ATOM 826 O TYR A 60 2.794 -3.173 -0.054 1.00 0.00 O ATOM 827 CB TYR A 60 5.428 -2.863 -0.971 1.00 0.00 C ATOM 828 CG TYR A 60 6.866 -3.284 -1.171 1.00 0.00 C ATOM 829 CD1 TYR A 60 7.414 -3.373 -2.445 1.00 0.00 C ATOM 830 CD2 TYR A 60 7.677 -3.595 -0.087 1.00 0.00 C ATOM 831 CE1 TYR A 60 8.727 -3.758 -2.633 1.00 0.00 C ATOM 832 CE2 TYR A 60 8.992 -3.979 -0.265 1.00 0.00 C ATOM 833 CZ TYR A 60 9.512 -4.060 -1.540 1.00 0.00 C ATOM 834 OH TYR A 60 10.821 -4.444 -1.722 1.00 0.00 O ATOM 0 H TYR A 60 4.735 -2.530 -3.420 1.00 0.00 H new ATOM 0 HA TYR A 60 4.648 -4.782 -1.542 1.00 0.00 H new ATOM 0 HB2 TYR A 60 5.314 -1.827 -1.291 1.00 0.00 H new ATOM 0 HB3 TYR A 60 5.193 -2.896 0.093 1.00 0.00 H new ATOM 0 HD1 TYR A 60 6.802 -3.137 -3.303 1.00 0.00 H new ATOM 0 HD2 TYR A 60 7.272 -3.536 0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 60 9.137 -3.822 -3.630 1.00 0.00 H new ATOM 0 HE2 TYR A 60 9.609 -4.214 0.589 1.00 0.00 H new ATOM 0 HH TYR A 60 11.235 -4.619 -0.851 1.00 0.00 H new ATOM 844 N LEU A 61 2.047 -3.503 -2.151 1.00 0.00 N ATOM 845 CA LEU A 61 0.652 -3.249 -1.811 1.00 0.00 C ATOM 846 C LEU A 61 -0.257 -4.321 -2.404 1.00 0.00 C ATOM 847 O LEU A 61 -0.322 -4.490 -3.622 1.00 0.00 O ATOM 848 CB LEU A 61 0.227 -1.868 -2.314 1.00 0.00 C ATOM 849 CG LEU A 61 1.065 -0.688 -1.824 1.00 0.00 C ATOM 850 CD1 LEU A 61 0.648 0.594 -2.528 1.00 0.00 C ATOM 851 CD2 LEU A 61 0.939 -0.534 -0.315 1.00 0.00 C ATOM 0 H LEU A 61 2.208 -3.725 -3.133 1.00 0.00 H new ATOM 0 HA LEU A 61 0.557 -3.278 -0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 61 0.251 -1.877 -3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.809 -1.699 -2.020 1.00 0.00 H new ATOM 0 HG LEU A 61 2.110 -0.886 -2.064 1.00 0.00 H new ATOM 0 HD11 LEU A 61 1.256 1.423 -2.165 1.00 0.00 H new ATOM 0 HD12 LEU A 61 0.791 0.482 -3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -0.403 0.798 -2.321 1.00 0.00 H new ATOM 0 HD21 LEU A 61 1.542 0.311 0.016 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -0.105 -0.360 -0.053 1.00 0.00 H new ATOM 0 HD23 LEU A 61 1.289 -1.443 0.174 1.00 0.00 H new ATOM 863 N ARG A 62 -0.960 -5.041 -1.536 1.00 0.00 N ATOM 864 CA ARG A 62 -1.866 -6.095 -1.974 1.00 0.00 C ATOM 865 C ARG A 62 -3.320 -5.692 -1.747 1.00 0.00 C ATOM 866 O ARG A 62 -3.789 -5.635 -0.610 1.00 0.00 O ATOM 867 CB ARG A 62 -1.565 -7.398 -1.229 1.00 0.00 C ATOM 868 CG ARG A 62 -2.617 -8.475 -1.437 1.00 0.00 C ATOM 869 CD ARG A 62 -2.162 -9.813 -0.875 1.00 0.00 C ATOM 870 NE ARG A 62 -2.757 -10.938 -1.591 1.00 0.00 N ATOM 871 CZ ARG A 62 -2.279 -11.417 -2.734 1.00 0.00 C ATOM 872 NH1 ARG A 62 -1.204 -10.873 -3.287 1.00 0.00 N ATOM 873 NH2 ARG A 62 -2.876 -12.444 -3.325 1.00 0.00 N ATOM 0 H ARG A 62 -0.919 -4.913 -0.525 1.00 0.00 H new ATOM 0 HA ARG A 62 -1.712 -6.250 -3.042 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -0.598 -7.779 -1.556 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -1.480 -7.186 -0.163 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.548 -8.174 -0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.828 -8.579 -2.501 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -1.076 -9.880 -0.933 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -2.429 -9.873 0.180 1.00 0.00 H new ATOM 0 HE ARG A 62 -3.585 -11.380 -1.192 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -0.742 -10.084 -2.835 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -0.839 -11.243 -4.165 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.702 -12.866 -2.902 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -2.509 -12.811 -4.203 1.00 0.00 H new ATOM 887 N VAL A 63 -4.028 -5.412 -2.836 1.00 0.00 N ATOM 888 CA VAL A 63 -5.428 -5.014 -2.757 1.00 0.00 C ATOM 889 C VAL A 63 -6.264 -6.081 -2.059 1.00 0.00 C ATOM 890 O VAL A 63 -6.412 -7.197 -2.559 1.00 0.00 O ATOM 891 CB VAL A 63 -6.017 -4.751 -4.156 1.00 0.00 C ATOM 892 CG1 VAL A 63 -7.492 -4.391 -4.055 1.00 0.00 C ATOM 893 CG2 VAL A 63 -5.239 -3.651 -4.862 1.00 0.00 C ATOM 0 H VAL A 63 -3.655 -5.453 -3.784 1.00 0.00 H new ATOM 0 HA VAL A 63 -5.462 -4.092 -2.177 1.00 0.00 H new ATOM 0 HB VAL A 63 -5.930 -5.663 -4.746 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -7.891 -4.209 -5.053 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -8.036 -5.214 -3.591 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -7.607 -3.493 -3.449 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -5.668 -3.478 -5.849 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -5.294 -2.733 -4.276 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -4.197 -3.953 -4.967 1.00 0.00 H new