USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 267 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 10 CYS SG : rot 152:sc= -9.19! USER MOD Set 1.2: A 13 CYS SG : rot 120:sc= -2.36 USER MOD Set 1.3: A 29 CYS SG : rot -151:sc= 0.127 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -0.202 K(o=-0.2,f=-4.6!) USER MOD Single : A 17 GLN : amide:sc= -2.28! C(o=-2.3!,f=-2.1!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N PHE A 5 6.871 0.787 -7.125 1.00 0.00 N ATOM 63 CA PHE A 5 6.555 1.150 -5.755 1.00 0.00 C ATOM 64 C PHE A 5 5.370 2.117 -5.702 1.00 0.00 C ATOM 65 O PHE A 5 5.160 2.899 -6.629 1.00 0.00 O ATOM 66 CB PHE A 5 7.791 1.845 -5.180 1.00 0.00 C ATOM 67 CG PHE A 5 8.522 2.742 -6.181 1.00 0.00 C ATOM 68 CD1 PHE A 5 7.915 3.859 -6.664 1.00 0.00 C ATOM 69 CD2 PHE A 5 9.779 2.422 -6.588 1.00 0.00 C ATOM 70 CE1 PHE A 5 8.594 4.690 -7.593 1.00 0.00 C ATOM 71 CE2 PHE A 5 10.458 3.254 -7.517 1.00 0.00 C ATOM 72 CZ PHE A 5 9.851 4.371 -8.000 1.00 0.00 C ATOM 0 HA PHE A 5 6.287 0.259 -5.187 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.491 2.445 -4.321 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.484 1.087 -4.813 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.916 4.114 -6.341 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.261 1.535 -6.205 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.111 5.577 -7.977 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.457 3.000 -7.840 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.367 5.004 -8.706 1.00 0.00 H new ATOM 81 N VAL A 6 4.626 2.032 -4.609 1.00 0.00 N ATOM 82 CA VAL A 6 3.468 2.890 -4.424 1.00 0.00 C ATOM 83 C VAL A 6 3.338 3.252 -2.944 1.00 0.00 C ATOM 84 O VAL A 6 3.298 2.371 -2.086 1.00 0.00 O ATOM 85 CB VAL A 6 2.217 2.210 -4.985 1.00 0.00 C ATOM 86 CG1 VAL A 6 2.342 0.686 -4.911 1.00 0.00 C ATOM 87 CG2 VAL A 6 0.959 2.692 -4.261 1.00 0.00 C ATOM 0 H VAL A 6 4.802 1.382 -3.843 1.00 0.00 H new ATOM 0 HA VAL A 6 3.591 3.821 -4.977 1.00 0.00 H new ATOM 0 HB VAL A 6 2.127 2.489 -6.035 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.440 0.227 -5.316 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.206 0.363 -5.492 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.469 0.381 -3.872 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.085 2.193 -4.679 1.00 0.00 H new ATOM 0 HG22 VAL A 6 1.038 2.457 -3.200 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.857 3.770 -4.388 1.00 0.00 H new ATOM 97 N LYS A 7 3.276 4.551 -2.688 1.00 0.00 N ATOM 98 CA LYS A 7 3.151 5.041 -1.326 1.00 0.00 C ATOM 99 C LYS A 7 1.672 5.258 -1.000 1.00 0.00 C ATOM 100 O LYS A 7 0.994 6.038 -1.666 1.00 0.00 O ATOM 101 CB LYS A 7 4.015 6.287 -1.123 1.00 0.00 C ATOM 102 CG LYS A 7 3.404 7.213 -0.070 1.00 0.00 C ATOM 103 CD LYS A 7 4.319 8.406 0.209 1.00 0.00 C ATOM 104 CE LYS A 7 5.533 7.984 1.041 1.00 0.00 C ATOM 105 NZ LYS A 7 6.173 9.166 1.661 1.00 0.00 N ATOM 0 H LYS A 7 3.310 5.279 -3.401 1.00 0.00 H new ATOM 0 HA LYS A 7 3.528 4.302 -0.619 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.018 5.992 -0.815 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.116 6.821 -2.068 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.432 7.568 -0.413 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.233 6.658 0.852 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.653 8.841 -0.733 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.762 9.180 0.738 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.224 7.282 1.816 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.252 7.464 0.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.994 8.862 2.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.485 9.822 0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.489 9.646 2.281 1.00 0.00 H new ATOM 114 N VAL A 8 1.216 4.554 0.026 1.00 0.00 N ATOM 115 CA VAL A 8 -0.170 4.661 0.449 1.00 0.00 C ATOM 116 C VAL A 8 -0.222 5.183 1.886 1.00 0.00 C ATOM 117 O VAL A 8 0.797 5.219 2.575 1.00 0.00 O ATOM 118 CB VAL A 8 -0.874 3.313 0.277 1.00 0.00 C ATOM 119 CG1 VAL A 8 -1.158 3.028 -1.200 1.00 0.00 C ATOM 120 CG2 VAL A 8 -0.058 2.184 0.907 1.00 0.00 C ATOM 0 H VAL A 8 1.782 3.908 0.576 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.706 5.376 -0.176 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.830 3.365 0.798 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.659 2.064 -1.295 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.799 3.811 -1.605 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.219 3.005 -1.753 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.581 1.237 0.771 1.00 0.00 H new ATOM 0 HG22 VAL A 8 0.920 2.131 0.428 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.070 2.378 1.972 1.00 0.00 H new ATOM 130 N LYS A 9 -1.419 5.575 2.296 1.00 0.00 N ATOM 131 CA LYS A 9 -1.617 6.093 3.639 1.00 0.00 C ATOM 132 C LYS A 9 -2.872 5.462 4.246 1.00 0.00 C ATOM 133 O LYS A 9 -3.896 5.342 3.577 1.00 0.00 O ATOM 134 CB LYS A 9 -1.645 7.623 3.625 1.00 0.00 C ATOM 135 CG LYS A 9 -2.377 8.170 4.852 1.00 0.00 C ATOM 136 CD LYS A 9 -1.775 9.504 5.300 1.00 0.00 C ATOM 137 CE LYS A 9 -2.873 10.502 5.673 1.00 0.00 C ATOM 138 NZ LYS A 9 -2.432 11.886 5.392 1.00 0.00 N ATOM 0 H LYS A 9 -2.262 5.544 1.722 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.779 5.817 4.279 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.626 8.009 3.604 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.137 7.973 2.718 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.434 8.303 4.620 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.318 7.448 5.667 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.119 9.342 6.156 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.160 9.916 4.500 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.780 10.281 5.110 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.121 10.401 6.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.189 12.551 5.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -1.579 12.098 5.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.217 11.983 4.379 1.00 0.00 H new ATOM 147 N CYS A 10 -2.749 5.074 5.507 1.00 0.00 N ATOM 148 CA CYS A 10 -3.861 4.456 6.210 1.00 0.00 C ATOM 149 C CYS A 10 -4.918 5.530 6.474 1.00 0.00 C ATOM 150 O CYS A 10 -4.602 6.609 6.971 1.00 0.00 O ATOM 151 CB CYS A 10 -3.405 3.776 7.503 1.00 0.00 C ATOM 152 SG CYS A 10 -4.313 2.205 7.739 1.00 0.00 S ATOM 0 H CYS A 10 -1.898 5.175 6.060 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.291 3.667 5.593 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.333 3.583 7.464 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.579 4.437 8.352 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.576 1.375 8.416 1.00 0.00 H new ATOM 157 N PRO A 11 -6.186 5.188 6.118 1.00 0.00 N ATOM 158 CA PRO A 11 -7.292 6.110 6.310 1.00 0.00 C ATOM 159 C PRO A 11 -7.690 6.189 7.785 1.00 0.00 C ATOM 160 O PRO A 11 -8.068 7.252 8.274 1.00 0.00 O ATOM 161 CB PRO A 11 -8.405 5.579 5.422 1.00 0.00 C ATOM 162 CG PRO A 11 -8.048 4.132 5.125 1.00 0.00 C ATOM 163 CD PRO A 11 -6.597 3.919 5.526 1.00 0.00 C ATOM 0 HA PRO A 11 -7.038 7.134 6.038 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.371 5.648 5.923 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.481 6.159 4.502 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.700 3.456 5.678 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.188 3.914 4.066 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.499 3.100 6.238 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.981 3.667 4.663 1.00 0.00 H new ATOM 168 N ASP A 12 -7.592 5.050 8.453 1.00 0.00 N ATOM 169 CA ASP A 12 -7.937 4.975 9.863 1.00 0.00 C ATOM 170 C ASP A 12 -6.728 5.396 10.702 1.00 0.00 C ATOM 171 O ASP A 12 -6.875 6.103 11.698 1.00 0.00 O ATOM 172 CB ASP A 12 -8.317 3.549 10.264 1.00 0.00 C ATOM 173 CG ASP A 12 -9.554 3.437 11.157 1.00 0.00 C ATOM 174 OD1 ASP A 12 -9.484 2.919 12.281 1.00 0.00 O ATOM 175 OD2 ASP A 12 -10.640 3.913 10.649 1.00 0.00 O ATOM 0 H ASP A 12 -7.278 4.170 8.044 1.00 0.00 H new ATOM 0 HA ASP A 12 -8.786 5.636 10.037 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -8.487 2.966 9.359 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -7.472 3.095 10.781 1.00 0.00 H new ATOM 180 N CYS A 13 -5.561 4.943 10.268 1.00 0.00 N ATOM 181 CA CYS A 13 -4.328 5.263 10.968 1.00 0.00 C ATOM 182 C CYS A 13 -3.917 6.688 10.590 1.00 0.00 C ATOM 183 O CYS A 13 -3.299 7.392 11.387 1.00 0.00 O ATOM 184 CB CYS A 13 -3.224 4.251 10.659 1.00 0.00 C ATOM 185 SG CYS A 13 -2.447 3.677 12.214 1.00 0.00 S ATOM 0 H CYS A 13 -5.443 4.357 9.441 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.492 5.206 12.044 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.639 3.402 10.115 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.473 4.706 10.014 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.595 2.390 12.324 1.00 0.00 H new ATOM 190 N GLU A 14 -4.278 7.072 9.374 1.00 0.00 N ATOM 191 CA GLU A 14 -3.955 8.399 8.881 1.00 0.00 C ATOM 192 C GLU A 14 -2.443 8.541 8.688 1.00 0.00 C ATOM 193 O GLU A 14 -1.948 9.634 8.420 1.00 0.00 O ATOM 194 CB GLU A 14 -4.491 9.479 9.823 1.00 0.00 C ATOM 195 CG GLU A 14 -6.019 9.444 9.883 1.00 0.00 C ATOM 196 CD GLU A 14 -6.592 10.846 10.107 1.00 0.00 C ATOM 197 OE1 GLU A 14 -6.721 11.622 9.150 1.00 0.00 O ATOM 198 OE2 GLU A 14 -6.907 11.116 11.329 1.00 0.00 O ATOM 0 H GLU A 14 -4.792 6.486 8.716 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.439 8.534 7.914 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.081 9.332 10.822 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.159 10.460 9.484 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.413 9.030 8.955 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.340 8.783 10.688 1.00 0.00 H new ATOM 204 N HIS A 15 -1.754 7.419 8.832 1.00 0.00 N ATOM 205 CA HIS A 15 -0.309 7.404 8.676 1.00 0.00 C ATOM 206 C HIS A 15 0.051 6.949 7.261 1.00 0.00 C ATOM 207 O HIS A 15 -0.690 6.185 6.644 1.00 0.00 O ATOM 208 CB HIS A 15 0.345 6.544 9.759 1.00 0.00 C ATOM 209 CG HIS A 15 1.843 6.707 9.852 1.00 0.00 C ATOM 210 ND1 HIS A 15 2.714 6.169 8.920 1.00 0.00 N ATOM 211 CD2 HIS A 15 2.616 7.352 10.773 1.00 0.00 C ATOM 212 CE1 HIS A 15 3.952 6.482 9.275 1.00 0.00 C ATOM 213 NE2 HIS A 15 3.888 7.215 10.423 1.00 0.00 N ATOM 0 H HIS A 15 -2.169 6.514 9.055 1.00 0.00 H new ATOM 0 HA HIS A 15 0.084 8.412 8.807 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.098 6.794 10.723 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.115 5.496 9.564 1.00 0.00 H new ATOM 0 HD1 HIS A 15 2.448 5.624 8.100 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.253 7.884 11.640 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.853 6.205 8.748 1.00 0.00 H new ATOM 220 N GLU A 16 1.188 7.438 6.787 1.00 0.00 N ATOM 221 CA GLU A 16 1.654 7.091 5.456 1.00 0.00 C ATOM 222 C GLU A 16 2.502 5.818 5.505 1.00 0.00 C ATOM 223 O GLU A 16 3.318 5.646 6.410 1.00 0.00 O ATOM 224 CB GLU A 16 2.438 8.248 4.831 1.00 0.00 C ATOM 225 CG GLU A 16 1.547 9.477 4.646 1.00 0.00 C ATOM 226 CD GLU A 16 2.388 10.740 4.454 1.00 0.00 C ATOM 227 OE1 GLU A 16 3.496 10.838 5.004 1.00 0.00 O ATOM 228 OE2 GLU A 16 1.856 11.642 3.701 1.00 0.00 O ATOM 0 H GLU A 16 1.800 8.072 7.301 1.00 0.00 H new ATOM 0 HA GLU A 16 0.785 6.901 4.826 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.287 8.502 5.466 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.842 7.939 3.867 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.898 9.333 3.782 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.900 9.595 5.515 1.00 0.00 H new ATOM 234 N GLN A 17 2.279 4.959 4.522 1.00 0.00 N ATOM 235 CA GLN A 17 3.012 3.706 4.442 1.00 0.00 C ATOM 236 C GLN A 17 3.322 3.364 2.983 1.00 0.00 C ATOM 237 O GLN A 17 2.667 3.868 2.072 1.00 0.00 O ATOM 238 CB GLN A 17 2.236 2.574 5.118 1.00 0.00 C ATOM 239 CG GLN A 17 2.875 2.194 6.455 1.00 0.00 C ATOM 240 CD GLN A 17 3.555 0.825 6.369 1.00 0.00 C ATOM 241 OE1 GLN A 17 4.753 0.711 6.168 1.00 0.00 O ATOM 242 NE2 GLN A 17 2.726 -0.202 6.530 1.00 0.00 N ATOM 0 H GLN A 17 1.601 5.105 3.774 1.00 0.00 H new ATOM 0 HA GLN A 17 3.956 3.824 4.975 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.203 2.882 5.279 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.211 1.704 4.462 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.607 2.950 6.740 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.113 2.177 7.234 1.00 0.00 H new ATOM 0 HE21 GLN A 17 1.733 -0.035 6.695 1.00 0.00 H new ATOM 0 HE22 GLN A 17 3.083 -1.157 6.488 1.00 0.00 H new ATOM 249 N VAL A 18 4.320 2.512 2.807 1.00 0.00 N ATOM 250 CA VAL A 18 4.724 2.098 1.475 1.00 0.00 C ATOM 251 C VAL A 18 4.538 0.586 1.337 1.00 0.00 C ATOM 252 O VAL A 18 5.143 -0.188 2.079 1.00 0.00 O ATOM 253 CB VAL A 18 6.160 2.551 1.199 1.00 0.00 C ATOM 254 CG1 VAL A 18 6.587 2.184 -0.223 1.00 0.00 C ATOM 255 CG2 VAL A 18 6.319 4.052 1.450 1.00 0.00 C ATOM 0 H VAL A 18 4.861 2.097 3.565 1.00 0.00 H new ATOM 0 HA VAL A 18 4.096 2.573 0.721 1.00 0.00 H new ATOM 0 HB VAL A 18 6.817 2.024 1.892 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.611 2.517 -0.393 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.531 1.103 -0.352 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.924 2.670 -0.939 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.348 4.348 1.247 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.646 4.604 0.794 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.076 4.275 2.489 1.00 0.00 H new ATOM 265 N ILE A 19 3.699 0.209 0.383 1.00 0.00 N ATOM 266 CA ILE A 19 3.426 -1.197 0.140 1.00 0.00 C ATOM 267 C ILE A 19 3.497 -1.473 -1.364 1.00 0.00 C ATOM 268 O ILE A 19 3.509 -0.542 -2.169 1.00 0.00 O ATOM 269 CB ILE A 19 2.095 -1.602 0.776 1.00 0.00 C ATOM 270 CG1 ILE A 19 0.930 -0.838 0.146 1.00 0.00 C ATOM 271 CG2 ILE A 19 2.140 -1.429 2.296 1.00 0.00 C ATOM 272 CD1 ILE A 19 -0.172 -1.797 -0.310 1.00 0.00 C ATOM 0 H ILE A 19 3.200 0.853 -0.231 1.00 0.00 H new ATOM 0 HA ILE A 19 4.183 -1.820 0.616 1.00 0.00 H new ATOM 0 HB ILE A 19 1.929 -2.661 0.576 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.524 -0.128 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.288 -0.259 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.182 -1.724 2.724 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.930 -2.055 2.710 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.340 -0.385 2.538 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.989 -1.228 -0.754 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.231 -2.490 -1.048 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.545 -2.357 0.548 1.00 0.00 H new ATOM 365 N ILE A 26 -0.863 -10.510 3.274 1.00 0.00 N ATOM 366 CA ILE A 26 -1.722 -9.462 3.798 1.00 0.00 C ATOM 367 C ILE A 26 -0.855 -8.319 4.334 1.00 0.00 C ATOM 368 O ILE A 26 0.173 -8.559 4.964 1.00 0.00 O ATOM 369 CB ILE A 26 -2.694 -10.032 4.832 1.00 0.00 C ATOM 370 CG1 ILE A 26 -3.485 -11.207 4.252 1.00 0.00 C ATOM 371 CG2 ILE A 26 -3.613 -8.939 5.383 1.00 0.00 C ATOM 372 CD1 ILE A 26 -4.217 -11.974 5.355 1.00 0.00 C ATOM 0 HA ILE A 26 -2.344 -9.047 3.005 1.00 0.00 H new ATOM 0 HB ILE A 26 -2.113 -10.417 5.670 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.205 -10.840 3.521 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.809 -11.879 3.724 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.294 -9.372 6.116 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.012 -8.164 5.859 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -4.188 -8.502 4.567 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.771 -12.803 4.915 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.492 -12.361 6.072 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.910 -11.305 5.865 1.00 0.00 H new ATOM 383 N VAL A 27 -1.304 -7.103 4.064 1.00 0.00 N ATOM 384 CA VAL A 27 -0.582 -5.923 4.510 1.00 0.00 C ATOM 385 C VAL A 27 -1.261 -5.358 5.760 1.00 0.00 C ATOM 386 O VAL A 27 -2.393 -4.882 5.695 1.00 0.00 O ATOM 387 CB VAL A 27 -0.486 -4.906 3.371 1.00 0.00 C ATOM 388 CG1 VAL A 27 0.462 -3.763 3.736 1.00 0.00 C ATOM 389 CG2 VAL A 27 -0.056 -5.581 2.068 1.00 0.00 C ATOM 0 H VAL A 27 -2.159 -6.909 3.542 1.00 0.00 H new ATOM 0 HA VAL A 27 0.441 -6.182 4.783 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.478 -4.482 3.216 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.512 -3.054 2.910 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.094 -3.255 4.628 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.457 -4.164 3.931 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.004 -4.836 1.275 1.00 0.00 H new ATOM 0 HG22 VAL A 27 0.920 -6.046 2.204 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.786 -6.343 1.795 1.00 0.00 H new ATOM 399 N LYS A 28 -0.540 -5.431 6.870 1.00 0.00 N ATOM 400 CA LYS A 28 -1.058 -4.933 8.132 1.00 0.00 C ATOM 401 C LYS A 28 -0.333 -3.637 8.500 1.00 0.00 C ATOM 402 O LYS A 28 0.881 -3.531 8.335 1.00 0.00 O ATOM 403 CB LYS A 28 -0.969 -6.014 9.211 1.00 0.00 C ATOM 404 CG LYS A 28 -2.236 -6.874 9.232 1.00 0.00 C ATOM 405 CD LYS A 28 -1.910 -8.322 9.602 1.00 0.00 C ATOM 406 CE LYS A 28 -3.184 -9.106 9.920 1.00 0.00 C ATOM 407 NZ LYS A 28 -3.220 -9.480 11.351 1.00 0.00 N ATOM 0 H LYS A 28 0.398 -5.828 6.921 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.117 -4.692 8.041 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -0.100 -6.645 9.027 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.825 -5.549 10.186 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.947 -6.463 9.949 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.716 -6.844 8.254 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.380 -8.801 8.779 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.243 -8.340 10.464 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.059 -8.505 9.673 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.229 -10.003 9.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -4.092 -10.012 11.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.395 -10.072 11.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.199 -8.620 11.935 1.00 0.00 H new ATOM 416 N CYS A 29 -1.109 -2.683 8.993 1.00 0.00 N ATOM 417 CA CYS A 29 -0.557 -1.397 9.386 1.00 0.00 C ATOM 418 C CYS A 29 0.551 -1.644 10.412 1.00 0.00 C ATOM 419 O CYS A 29 0.311 -2.248 11.456 1.00 0.00 O ATOM 420 CB CYS A 29 -1.637 -0.459 9.927 1.00 0.00 C ATOM 421 SG CYS A 29 -1.154 1.283 9.639 1.00 0.00 S ATOM 0 H CYS A 29 -2.116 -2.775 9.129 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.138 -0.896 8.513 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.589 -0.667 9.438 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.781 -0.634 10.993 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.667 2.035 10.567 1.00 0.00 H new ATOM 426 N ILE A 30 1.740 -1.164 10.079 1.00 0.00 N ATOM 427 CA ILE A 30 2.885 -1.325 10.959 1.00 0.00 C ATOM 428 C ILE A 30 2.643 -0.543 12.252 1.00 0.00 C ATOM 429 O ILE A 30 3.385 -0.695 13.221 1.00 0.00 O ATOM 430 CB ILE A 30 4.176 -0.935 10.236 1.00 0.00 C ATOM 431 CG1 ILE A 30 4.131 0.527 9.784 1.00 0.00 C ATOM 432 CG2 ILE A 30 4.461 -1.885 9.072 1.00 0.00 C ATOM 433 CD1 ILE A 30 5.448 1.239 10.099 1.00 0.00 C ATOM 0 H ILE A 30 1.935 -0.663 9.212 1.00 0.00 H new ATOM 0 HA ILE A 30 3.007 -2.372 11.237 1.00 0.00 H new ATOM 0 HB ILE A 30 5.003 -1.030 10.939 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.935 0.574 8.713 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.308 1.040 10.282 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.384 -1.585 8.575 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.566 -2.902 9.450 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.637 -1.846 8.360 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.389 2.276 9.768 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.629 1.211 11.174 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.265 0.738 9.580 1.00 0.00 H new ATOM 444 N ILE A 31 1.603 0.277 12.224 1.00 0.00 N ATOM 445 CA ILE A 31 1.255 1.083 13.381 1.00 0.00 C ATOM 446 C ILE A 31 0.517 0.213 14.401 1.00 0.00 C ATOM 447 O ILE A 31 1.116 -0.265 15.363 1.00 0.00 O ATOM 448 CB ILE A 31 0.472 2.326 12.953 1.00 0.00 C ATOM 449 CG1 ILE A 31 1.200 3.073 11.833 1.00 0.00 C ATOM 450 CG2 ILE A 31 0.181 3.232 14.151 1.00 0.00 C ATOM 451 CD1 ILE A 31 2.714 3.040 12.046 1.00 0.00 C ATOM 0 H ILE A 31 0.990 0.400 11.418 1.00 0.00 H new ATOM 0 HA ILE A 31 2.155 1.454 13.870 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.489 2.003 12.554 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.955 2.622 10.871 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.857 4.107 11.798 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.376 4.108 13.818 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.409 2.685 14.886 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.120 3.550 14.603 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.207 3.578 11.236 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.958 3.513 12.997 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.057 2.006 12.056 1.00 0.00 H new ATOM 462 N CYS A 32 -0.773 0.034 14.154 1.00 0.00 N ATOM 463 CA CYS A 32 -1.599 -0.771 15.038 1.00 0.00 C ATOM 464 C CYS A 32 -1.566 -2.218 14.541 1.00 0.00 C ATOM 465 O CYS A 32 -1.283 -3.135 15.311 1.00 0.00 O ATOM 466 CB CYS A 32 -3.027 -0.230 15.125 1.00 0.00 C ATOM 467 SG CYS A 32 -4.097 -1.425 16.007 1.00 0.00 S ATOM 0 H CYS A 32 -1.266 0.433 13.355 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.201 -0.727 16.052 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -3.031 0.727 15.646 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.418 -0.050 14.124 1.00 0.00 H new ATOM 0 HG CYS A 32 -5.307 -0.955 16.077 1.00 0.00 H new ATOM 472 N GLY A 33 -1.859 -2.377 13.260 1.00 0.00 N ATOM 473 CA GLY A 33 -1.866 -3.697 12.652 1.00 0.00 C ATOM 474 C GLY A 33 -3.161 -3.934 11.871 1.00 0.00 C ATOM 475 O GLY A 33 -3.630 -5.066 11.770 1.00 0.00 O ATOM 0 H GLY A 33 -2.094 -1.614 12.625 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -1.011 -3.798 11.984 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.759 -4.458 13.425 1.00 0.00 H new ATOM 479 N ARG A 34 -3.700 -2.846 11.338 1.00 0.00 N ATOM 480 CA ARG A 34 -4.930 -2.922 10.569 1.00 0.00 C ATOM 481 C ARG A 34 -4.619 -3.163 9.091 1.00 0.00 C ATOM 482 O ARG A 34 -3.599 -2.698 8.585 1.00 0.00 O ATOM 483 CB ARG A 34 -5.747 -1.636 10.709 1.00 0.00 C ATOM 484 CG ARG A 34 -5.599 -0.755 9.467 1.00 0.00 C ATOM 485 CD ARG A 34 -6.081 0.670 9.744 1.00 0.00 C ATOM 486 NE ARG A 34 -7.188 0.647 10.726 1.00 0.00 N ATOM 487 CZ ARG A 34 -8.474 0.382 10.411 1.00 0.00 C ATOM 488 NH1 ARG A 34 -8.826 0.115 9.136 1.00 0.00 N ATOM 489 NH2 ARG A 34 -9.382 0.389 11.370 1.00 0.00 N ATOM 0 H ARG A 34 -3.307 -1.909 11.424 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.515 -3.755 10.960 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.798 -1.883 10.861 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.418 -1.086 11.591 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.555 -0.735 9.153 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.171 -1.182 8.644 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -5.258 1.274 10.126 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.415 1.136 8.817 1.00 0.00 H new ATOM 0 HE ARG A 34 -6.966 0.844 11.702 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -8.118 0.112 8.401 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.800 -0.084 8.907 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -9.107 0.592 12.331 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.358 0.191 11.150 1.00 0.00 H new ATOM 499 N THR A 35 -5.517 -3.889 8.441 1.00 0.00 N ATOM 500 CA THR A 35 -5.350 -4.196 7.030 1.00 0.00 C ATOM 501 C THR A 35 -5.348 -2.911 6.201 1.00 0.00 C ATOM 502 O THR A 35 -6.277 -2.109 6.290 1.00 0.00 O ATOM 503 CB THR A 35 -6.452 -5.178 6.627 1.00 0.00 C ATOM 504 OG1 THR A 35 -6.372 -6.211 7.606 1.00 0.00 O ATOM 505 CG2 THR A 35 -6.148 -5.891 5.309 1.00 0.00 C ATOM 0 H THR A 35 -6.362 -4.273 8.865 1.00 0.00 H new ATOM 0 HA THR A 35 -4.387 -4.669 6.839 1.00 0.00 H new ATOM 0 HB THR A 35 -7.399 -4.645 6.541 1.00 0.00 H new ATOM 0 HG1 THR A 35 -7.054 -6.890 7.421 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.962 -6.576 5.070 1.00 0.00 H new ATOM 0 HG22 THR A 35 -6.047 -5.155 4.512 1.00 0.00 H new ATOM 0 HG23 THR A 35 -5.218 -6.452 5.405 1.00 0.00 H new ATOM 513 N VAL A 36 -4.295 -2.755 5.413 1.00 0.00 N ATOM 514 CA VAL A 36 -4.159 -1.581 4.568 1.00 0.00 C ATOM 515 C VAL A 36 -4.237 -2.003 3.099 1.00 0.00 C ATOM 516 O VAL A 36 -4.384 -1.161 2.214 1.00 0.00 O ATOM 517 CB VAL A 36 -2.868 -0.836 4.908 1.00 0.00 C ATOM 518 CG1 VAL A 36 -3.045 0.024 6.162 1.00 0.00 C ATOM 519 CG2 VAL A 36 -1.700 -1.812 5.073 1.00 0.00 C ATOM 0 H VAL A 36 -3.527 -3.423 5.342 1.00 0.00 H new ATOM 0 HA VAL A 36 -4.977 -0.884 4.750 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.635 -0.171 4.076 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.112 0.543 6.382 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.836 0.755 5.993 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.313 -0.613 7.005 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.793 -1.257 5.314 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.922 -2.512 5.878 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.552 -2.362 4.144 1.00 0.00 H new ATOM 529 N ALA A 37 -4.132 -3.306 2.885 1.00 0.00 N ATOM 530 CA ALA A 37 -4.188 -3.851 1.539 1.00 0.00 C ATOM 531 C ALA A 37 -4.413 -5.362 1.613 1.00 0.00 C ATOM 532 O ALA A 37 -3.813 -6.043 2.444 1.00 0.00 O ATOM 533 CB ALA A 37 -2.905 -3.488 0.788 1.00 0.00 C ATOM 0 H ALA A 37 -4.008 -4.001 3.621 1.00 0.00 H new ATOM 0 HA ALA A 37 -5.023 -3.421 0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.946 -3.897 -0.222 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.808 -2.404 0.737 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.046 -3.905 1.313 1.00 0.00 H new ATOM 539 N GLU A 38 -5.280 -5.843 0.733 1.00 0.00 N ATOM 540 CA GLU A 38 -5.591 -7.262 0.689 1.00 0.00 C ATOM 541 C GLU A 38 -5.355 -7.814 -0.718 1.00 0.00 C ATOM 542 O GLU A 38 -5.764 -7.203 -1.704 1.00 0.00 O ATOM 543 CB GLU A 38 -7.028 -7.522 1.146 1.00 0.00 C ATOM 544 CG GLU A 38 -7.053 -8.220 2.508 1.00 0.00 C ATOM 545 CD GLU A 38 -8.223 -9.201 2.600 1.00 0.00 C ATOM 546 OE1 GLU A 38 -8.491 -9.938 1.639 1.00 0.00 O ATOM 547 OE2 GLU A 38 -8.865 -9.181 3.719 1.00 0.00 O ATOM 0 H GLU A 38 -5.776 -5.276 0.046 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.925 -7.782 1.378 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.570 -6.578 1.207 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.542 -8.138 0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.115 -8.752 2.665 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.134 -7.476 3.300 1.00 0.00 H new ATOM 616 N ASN A 45 -5.338 -5.298 -4.004 1.00 0.00 N ATOM 617 CA ASN A 45 -6.064 -4.039 -3.978 1.00 0.00 C ATOM 618 C ASN A 45 -5.754 -3.303 -2.673 1.00 0.00 C ATOM 619 O ASN A 45 -5.855 -3.881 -1.592 1.00 0.00 O ATOM 620 CB ASN A 45 -7.575 -4.273 -4.041 1.00 0.00 C ATOM 621 CG ASN A 45 -8.193 -3.546 -5.237 1.00 0.00 C ATOM 622 OD1 ASN A 45 -8.494 -2.364 -5.190 1.00 0.00 O ATOM 623 ND2 ASN A 45 -8.364 -4.315 -6.308 1.00 0.00 N ATOM 0 HA ASN A 45 -5.753 -3.453 -4.843 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.778 -5.341 -4.116 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.039 -3.924 -3.119 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.769 -3.923 -7.158 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.090 -5.297 -6.280 1.00 0.00 H new ATOM 629 N ILE A 46 -5.382 -2.040 -2.817 1.00 0.00 N ATOM 630 CA ILE A 46 -5.056 -1.220 -1.663 1.00 0.00 C ATOM 631 C ILE A 46 -6.343 -0.633 -1.079 1.00 0.00 C ATOM 632 O ILE A 46 -7.017 0.163 -1.731 1.00 0.00 O ATOM 633 CB ILE A 46 -4.012 -0.165 -2.033 1.00 0.00 C ATOM 634 CG1 ILE A 46 -2.695 -0.821 -2.455 1.00 0.00 C ATOM 635 CG2 ILE A 46 -3.814 0.836 -0.892 1.00 0.00 C ATOM 636 CD1 ILE A 46 -2.514 -0.758 -3.974 1.00 0.00 C ATOM 0 H ILE A 46 -5.299 -1.564 -3.715 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.599 -1.827 -0.882 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.383 0.395 -2.891 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.861 -0.319 -1.964 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.680 -1.860 -2.126 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -3.067 1.575 -1.182 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.758 1.338 -0.681 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.476 0.309 0.000 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.571 -1.231 -4.248 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.337 -1.281 -4.461 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.505 0.283 -4.296 1.00 0.00 H new ATOM 647 N LYS A 47 -6.647 -1.050 0.141 1.00 0.00 N ATOM 648 CA LYS A 47 -7.841 -0.575 0.819 1.00 0.00 C ATOM 649 C LYS A 47 -7.499 0.674 1.631 1.00 0.00 C ATOM 650 O LYS A 47 -7.964 0.834 2.758 1.00 0.00 O ATOM 651 CB LYS A 47 -8.466 -1.697 1.650 1.00 0.00 C ATOM 652 CG LYS A 47 -8.263 -3.057 0.979 1.00 0.00 C ATOM 653 CD LYS A 47 -9.519 -3.923 1.103 1.00 0.00 C ATOM 654 CE LYS A 47 -10.415 -3.769 -0.127 1.00 0.00 C ATOM 655 NZ LYS A 47 -11.278 -4.961 -0.291 1.00 0.00 N ATOM 0 H LYS A 47 -6.087 -1.712 0.678 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.601 -0.285 0.094 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -8.021 -1.709 2.645 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.531 -1.507 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -8.018 -2.914 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -7.417 -3.570 1.437 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -9.234 -4.968 1.221 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -10.073 -3.641 1.998 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -11.033 -2.877 -0.025 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.801 -3.632 -1.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -11.880 -4.841 -1.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -10.684 -5.806 -0.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -11.877 -5.074 0.551 1.00 0.00 H new ATOM 664 N ALA A 48 -6.687 1.530 1.027 1.00 0.00 N ATOM 665 CA ALA A 48 -6.277 2.762 1.679 1.00 0.00 C ATOM 666 C ALA A 48 -6.131 3.866 0.630 1.00 0.00 C ATOM 667 O ALA A 48 -6.075 3.587 -0.566 1.00 0.00 O ATOM 668 CB ALA A 48 -4.982 2.520 2.457 1.00 0.00 C ATOM 0 H ALA A 48 -6.302 1.394 0.092 1.00 0.00 H new ATOM 0 HA ALA A 48 -7.032 3.087 2.395 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.674 3.444 2.947 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.148 1.749 3.209 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.200 2.195 1.770 1.00 0.00 H new ATOM 674 N GLU A 49 -6.071 5.097 1.117 1.00 0.00 N ATOM 675 CA GLU A 49 -5.931 6.245 0.238 1.00 0.00 C ATOM 676 C GLU A 49 -4.508 6.317 -0.319 1.00 0.00 C ATOM 677 O GLU A 49 -3.557 6.541 0.428 1.00 0.00 O ATOM 678 CB GLU A 49 -6.305 7.539 0.961 1.00 0.00 C ATOM 679 CG GLU A 49 -6.105 8.753 0.052 1.00 0.00 C ATOM 680 CD GLU A 49 -6.923 9.948 0.544 1.00 0.00 C ATOM 681 OE1 GLU A 49 -8.089 9.782 0.935 1.00 0.00 O ATOM 682 OE2 GLU A 49 -6.308 11.081 0.512 1.00 0.00 O ATOM 0 H GLU A 49 -6.117 5.324 2.110 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.620 6.124 -0.598 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.344 7.491 1.286 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.695 7.648 1.858 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.048 9.019 0.022 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.399 8.501 -0.967 1.00 0.00 H new ATOM 688 N ILE A 50 -4.406 6.123 -1.626 1.00 0.00 N ATOM 689 CA ILE A 50 -3.115 6.163 -2.290 1.00 0.00 C ATOM 690 C ILE A 50 -2.724 7.620 -2.548 1.00 0.00 C ATOM 691 O ILE A 50 -3.577 8.449 -2.862 1.00 0.00 O ATOM 692 CB ILE A 50 -3.134 5.300 -3.552 1.00 0.00 C ATOM 693 CG1 ILE A 50 -3.580 3.872 -3.232 1.00 0.00 C ATOM 694 CG2 ILE A 50 -1.778 5.331 -4.260 1.00 0.00 C ATOM 695 CD1 ILE A 50 -3.028 2.881 -4.260 1.00 0.00 C ATOM 0 H ILE A 50 -5.197 5.938 -2.243 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.345 5.734 -1.650 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.866 5.720 -4.241 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.238 3.595 -2.235 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.669 3.821 -3.221 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.820 4.709 -5.154 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -1.538 6.356 -4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.008 4.950 -3.589 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.360 1.874 -4.009 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.392 3.146 -5.253 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.939 2.917 -4.251 1.00 0.00 H new ATOM 706 N ILE A 51 -1.435 7.888 -2.404 1.00 0.00 N ATOM 707 CA ILE A 51 -0.921 9.231 -2.618 1.00 0.00 C ATOM 708 C ILE A 51 -0.291 9.315 -4.009 1.00 0.00 C ATOM 709 O ILE A 51 -0.590 10.230 -4.775 1.00 0.00 O ATOM 710 CB ILE A 51 0.030 9.626 -1.487 1.00 0.00 C ATOM 711 CG1 ILE A 51 -0.746 10.131 -0.269 1.00 0.00 C ATOM 712 CG2 ILE A 51 1.063 10.646 -1.971 1.00 0.00 C ATOM 713 CD1 ILE A 51 -1.353 8.967 0.516 1.00 0.00 C ATOM 0 H ILE A 51 -0.731 7.198 -2.142 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.732 9.959 -2.591 1.00 0.00 H new ATOM 0 HB ILE A 51 0.577 8.736 -1.174 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.081 10.703 0.378 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.537 10.808 -0.592 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.727 10.910 -1.148 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.647 10.215 -2.784 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.552 11.541 -2.326 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.899 9.354 1.376 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.036 8.411 -0.127 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.558 8.305 0.859 1.00 0.00 H new ATOM 724 N GLU A 52 0.570 8.350 -4.294 1.00 0.00 N ATOM 725 CA GLU A 52 1.245 8.303 -5.580 1.00 0.00 C ATOM 726 C GLU A 52 2.494 7.425 -5.493 1.00 0.00 C ATOM 727 O GLU A 52 2.703 6.734 -4.497 1.00 0.00 O ATOM 728 CB GLU A 52 1.598 9.712 -6.065 1.00 0.00 C ATOM 729 CG GLU A 52 0.627 10.176 -7.152 1.00 0.00 C ATOM 730 CD GLU A 52 1.314 10.223 -8.517 1.00 0.00 C ATOM 731 OE1 GLU A 52 2.344 10.898 -8.671 1.00 0.00 O ATOM 732 OE2 GLU A 52 0.745 9.524 -9.440 1.00 0.00 O ATOM 0 H GLU A 52 0.816 7.593 -3.656 1.00 0.00 H new ATOM 0 HA GLU A 52 0.565 7.862 -6.309 1.00 0.00 H new ATOM 0 HB2 GLU A 52 1.570 10.407 -5.226 1.00 0.00 H new ATOM 0 HB3 GLU A 52 2.616 9.722 -6.453 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -0.227 9.500 -7.194 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.240 11.164 -6.901 1.00 0.00 H new ATOM 738 N TYR A 53 3.293 7.479 -6.549 1.00 0.00 N ATOM 739 CA TYR A 53 4.516 6.696 -6.604 1.00 0.00 C ATOM 740 C TYR A 53 5.578 7.272 -5.664 1.00 0.00 C ATOM 741 O TYR A 53 5.712 8.488 -5.545 1.00 0.00 O ATOM 742 CB TYR A 53 5.017 6.799 -8.046 1.00 0.00 C ATOM 743 CG TYR A 53 4.160 6.038 -9.058 1.00 0.00 C ATOM 744 CD1 TYR A 53 3.064 6.649 -9.633 1.00 0.00 C ATOM 745 CD2 TYR A 53 4.483 4.740 -9.399 1.00 0.00 C ATOM 746 CE1 TYR A 53 2.258 5.933 -10.586 1.00 0.00 C ATOM 747 CE2 TYR A 53 3.676 4.024 -10.352 1.00 0.00 C ATOM 748 CZ TYR A 53 2.604 4.655 -10.899 1.00 0.00 C ATOM 749 OH TYR A 53 1.841 3.979 -11.800 1.00 0.00 O ATOM 0 H TYR A 53 3.117 8.053 -7.373 1.00 0.00 H new ATOM 0 HA TYR A 53 4.328 5.666 -6.300 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.053 7.850 -8.333 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.038 6.421 -8.093 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.811 7.665 -9.368 1.00 0.00 H new ATOM 0 HD2 TYR A 53 5.341 4.262 -8.951 1.00 0.00 H new ATOM 0 HE1 TYR A 53 1.398 6.400 -11.043 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.917 3.008 -10.626 1.00 0.00 H new ATOM 0 HH TYR A 53 2.206 3.079 -11.928 1.00 0.00 H new ATOM 758 N VAL A 54 6.305 6.370 -5.022 1.00 0.00 N ATOM 759 CA VAL A 54 7.350 6.772 -4.096 1.00 0.00 C ATOM 760 C VAL A 54 8.643 7.028 -4.874 1.00 0.00 C ATOM 761 O VAL A 54 8.695 6.816 -6.085 1.00 0.00 O ATOM 762 CB VAL A 54 7.511 5.719 -2.999 1.00 0.00 C ATOM 763 CG1 VAL A 54 7.733 6.378 -1.635 1.00 0.00 C ATOM 764 CG2 VAL A 54 6.307 4.776 -2.962 1.00 0.00 C ATOM 0 H VAL A 54 6.191 5.362 -5.125 1.00 0.00 H new ATOM 0 HA VAL A 54 7.081 7.703 -3.597 1.00 0.00 H new ATOM 0 HB VAL A 54 8.394 5.125 -3.233 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.844 5.607 -0.872 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.635 6.989 -1.668 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.877 7.008 -1.392 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.448 4.037 -2.173 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.401 5.350 -2.765 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.213 4.268 -3.922 1.00 0.00 H new