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 155:sc= -9.28! USER MOD Set 1.2: A 13 CYS SG : rot 120:sc= -1.53 USER MOD Set 1.3: A 29 CYS SG : rot -150:sc= -0.723 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -148:sc= -0.377 (180deg=-2.23!) USER MOD Single : A 15 HIS : no HD1:sc= -0.855 K(o=-0.85,f=-0.21) USER MOD Single : A 17 GLN : amide:sc= -2.17! C(o=-2.2!,f=-2.2!) 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 103:sc= 0.0314 USER MOD Single : A 45 ASN : amide:sc= -0.0163 X(o=-0.016,f=-0.13) 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 7.245 0.920 -6.772 1.00 0.00 N ATOM 63 CA PHE A 5 6.957 1.458 -5.453 1.00 0.00 C ATOM 64 C PHE A 5 5.761 2.412 -5.499 1.00 0.00 C ATOM 65 O PHE A 5 5.602 3.167 -6.457 1.00 0.00 O ATOM 66 CB PHE A 5 8.197 2.234 -5.006 1.00 0.00 C ATOM 67 CG PHE A 5 8.825 3.092 -6.106 1.00 0.00 C ATOM 68 CD1 PHE A 5 8.200 4.224 -6.526 1.00 0.00 C ATOM 69 CD2 PHE A 5 10.008 2.721 -6.666 1.00 0.00 C ATOM 70 CE1 PHE A 5 8.783 5.020 -7.547 1.00 0.00 C ATOM 71 CE2 PHE A 5 10.591 3.517 -7.687 1.00 0.00 C ATOM 72 CZ PHE A 5 9.967 4.650 -8.106 1.00 0.00 C ATOM 0 HA PHE A 5 6.715 0.648 -4.765 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.928 2.876 -4.168 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.942 1.528 -4.640 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.260 4.518 -6.083 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.504 1.821 -6.334 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.286 5.919 -7.880 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.530 3.222 -8.131 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.411 5.256 -8.882 1.00 0.00 H new ATOM 81 N VAL A 6 4.953 2.347 -4.452 1.00 0.00 N ATOM 82 CA VAL A 6 3.777 3.196 -4.360 1.00 0.00 C ATOM 83 C VAL A 6 3.567 3.612 -2.903 1.00 0.00 C ATOM 84 O VAL A 6 3.613 2.776 -2.002 1.00 0.00 O ATOM 85 CB VAL A 6 2.566 2.478 -4.958 1.00 0.00 C ATOM 86 CG1 VAL A 6 2.989 1.541 -6.091 1.00 0.00 C ATOM 87 CG2 VAL A 6 1.790 1.720 -3.879 1.00 0.00 C ATOM 0 H VAL A 6 5.089 1.719 -3.659 1.00 0.00 H new ATOM 0 HA VAL A 6 3.917 4.108 -4.941 1.00 0.00 H new ATOM 0 HB VAL A 6 1.902 3.233 -5.379 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.109 1.043 -6.499 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.477 2.118 -6.877 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.683 0.794 -5.705 1.00 0.00 H new ATOM 0 HG21 VAL A 6 0.934 1.219 -4.331 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.441 0.979 -3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 6 1.441 2.422 -3.121 1.00 0.00 H new ATOM 97 N LYS A 7 3.338 4.904 -2.717 1.00 0.00 N ATOM 98 CA LYS A 7 3.120 5.441 -1.385 1.00 0.00 C ATOM 99 C LYS A 7 1.616 5.509 -1.107 1.00 0.00 C ATOM 100 O LYS A 7 0.861 6.080 -1.893 1.00 0.00 O ATOM 101 CB LYS A 7 3.835 6.783 -1.224 1.00 0.00 C ATOM 102 CG LYS A 7 3.131 7.660 -0.187 1.00 0.00 C ATOM 103 CD LYS A 7 4.043 8.794 0.284 1.00 0.00 C ATOM 104 CE LYS A 7 5.168 8.260 1.173 1.00 0.00 C ATOM 105 NZ LYS A 7 5.984 9.376 1.703 1.00 0.00 N ATOM 0 H LYS A 7 3.299 5.594 -3.467 1.00 0.00 H new ATOM 0 HA LYS A 7 3.555 4.782 -0.633 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.868 6.614 -0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.864 7.300 -2.183 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.220 8.076 -0.616 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.832 7.051 0.666 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.469 9.305 -0.579 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.458 9.531 0.835 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.746 7.686 1.998 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.799 7.580 0.602 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.743 8.996 2.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.402 9.907 0.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.381 10.010 2.265 1.00 0.00 H new ATOM 114 N VAL A 8 1.227 4.918 0.013 1.00 0.00 N ATOM 115 CA VAL A 8 -0.173 4.904 0.404 1.00 0.00 C ATOM 116 C VAL A 8 -0.303 5.426 1.837 1.00 0.00 C ATOM 117 O VAL A 8 0.692 5.544 2.551 1.00 0.00 O ATOM 118 CB VAL A 8 -0.752 3.500 0.225 1.00 0.00 C ATOM 119 CG1 VAL A 8 -1.024 3.203 -1.251 1.00 0.00 C ATOM 120 CG2 VAL A 8 0.171 2.443 0.835 1.00 0.00 C ATOM 0 H VAL A 8 1.856 4.445 0.662 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.755 5.566 -0.237 1.00 0.00 H new ATOM 0 HB VAL A 8 -1.703 3.461 0.756 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -1.435 2.198 -1.350 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -1.738 3.928 -1.642 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -0.093 3.271 -1.813 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.265 1.454 0.694 1.00 0.00 H new ATOM 0 HG22 VAL A 8 1.144 2.484 0.346 1.00 0.00 H new ATOM 0 HG23 VAL A 8 0.292 2.637 1.901 1.00 0.00 H new ATOM 130 N LYS A 9 -1.537 5.723 2.215 1.00 0.00 N ATOM 131 CA LYS A 9 -1.810 6.229 3.549 1.00 0.00 C ATOM 132 C LYS A 9 -3.020 5.496 4.131 1.00 0.00 C ATOM 133 O LYS A 9 -4.020 5.298 3.443 1.00 0.00 O ATOM 134 CB LYS A 9 -1.968 7.751 3.522 1.00 0.00 C ATOM 135 CG LYS A 9 -2.587 8.261 4.825 1.00 0.00 C ATOM 136 CD LYS A 9 -2.936 9.747 4.722 1.00 0.00 C ATOM 137 CE LYS A 9 -2.225 10.554 5.810 1.00 0.00 C ATOM 138 NZ LYS A 9 -1.320 11.557 5.203 1.00 0.00 N ATOM 0 H LYS A 9 -2.360 5.623 1.620 1.00 0.00 H new ATOM 0 HA LYS A 9 -0.968 6.030 4.212 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -0.995 8.219 3.370 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.596 8.040 2.679 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.486 7.688 5.054 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.891 8.104 5.649 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.651 10.124 3.740 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.014 9.878 4.813 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.961 11.053 6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.656 9.884 6.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.498 11.703 5.823 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.997 11.217 4.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.828 12.456 5.084 1.00 0.00 H new ATOM 147 N CYS A 10 -2.889 5.114 5.392 1.00 0.00 N ATOM 148 CA CYS A 10 -3.959 4.405 6.074 1.00 0.00 C ATOM 149 C CYS A 10 -5.099 5.392 6.335 1.00 0.00 C ATOM 150 O CYS A 10 -4.875 6.475 6.875 1.00 0.00 O ATOM 151 CB CYS A 10 -3.469 3.746 7.365 1.00 0.00 C ATOM 152 SG CYS A 10 -4.383 2.189 7.658 1.00 0.00 S ATOM 0 H CYS A 10 -2.059 5.282 5.960 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.319 3.592 5.443 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.400 3.543 7.296 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.611 4.425 8.206 1.00 0.00 H new ATOM 0 HG CYS A 10 -3.664 1.396 8.396 1.00 0.00 H new ATOM 157 N PRO A 11 -6.327 4.974 5.927 1.00 0.00 N ATOM 158 CA PRO A 11 -7.501 5.809 6.112 1.00 0.00 C ATOM 159 C PRO A 11 -7.948 5.811 7.574 1.00 0.00 C ATOM 160 O PRO A 11 -8.418 6.828 8.082 1.00 0.00 O ATOM 161 CB PRO A 11 -8.546 5.231 5.171 1.00 0.00 C ATOM 162 CG PRO A 11 -8.077 3.823 4.842 1.00 0.00 C ATOM 163 CD PRO A 11 -6.628 3.699 5.283 1.00 0.00 C ATOM 0 HA PRO A 11 -7.313 6.857 5.881 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -9.529 5.215 5.641 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.634 5.834 4.268 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -8.696 3.085 5.353 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -8.168 3.630 3.773 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -6.494 2.866 5.972 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.969 3.519 4.433 1.00 0.00 H new ATOM 168 N ASP A 12 -7.788 4.660 8.210 1.00 0.00 N ATOM 169 CA ASP A 12 -8.170 4.516 9.604 1.00 0.00 C ATOM 170 C ASP A 12 -7.021 4.992 10.496 1.00 0.00 C ATOM 171 O ASP A 12 -7.244 5.693 11.482 1.00 0.00 O ATOM 172 CB ASP A 12 -8.460 3.055 9.948 1.00 0.00 C ATOM 173 CG ASP A 12 -9.641 2.436 9.197 1.00 0.00 C ATOM 174 OD1 ASP A 12 -10.725 2.236 9.764 1.00 0.00 O ATOM 175 OD2 ASP A 12 -9.411 2.150 7.961 1.00 0.00 O ATOM 0 H ASP A 12 -7.399 3.818 7.785 1.00 0.00 H new ATOM 0 HA ASP A 12 -9.068 5.111 9.770 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -7.567 2.465 9.741 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -8.650 2.980 11.019 1.00 0.00 H new ATOM 180 N CYS A 13 -5.815 4.594 10.116 1.00 0.00 N ATOM 181 CA CYS A 13 -4.631 4.971 10.868 1.00 0.00 C ATOM 182 C CYS A 13 -4.320 6.438 10.570 1.00 0.00 C ATOM 183 O CYS A 13 -3.862 7.170 11.446 1.00 0.00 O ATOM 184 CB CYS A 13 -3.444 4.058 10.548 1.00 0.00 C ATOM 185 SG CYS A 13 -2.686 3.451 12.099 1.00 0.00 S ATOM 0 H CYS A 13 -5.633 4.014 9.297 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.820 4.851 11.935 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.776 3.215 9.942 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.704 4.602 9.960 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.744 2.153 12.131 1.00 0.00 H new ATOM 190 N GLU A 14 -4.580 6.826 9.329 1.00 0.00 N ATOM 191 CA GLU A 14 -4.333 8.193 8.905 1.00 0.00 C ATOM 192 C GLU A 14 -2.832 8.433 8.735 1.00 0.00 C ATOM 193 O GLU A 14 -2.403 9.560 8.495 1.00 0.00 O ATOM 194 CB GLU A 14 -4.940 9.191 9.893 1.00 0.00 C ATOM 195 CG GLU A 14 -6.396 8.839 10.205 1.00 0.00 C ATOM 196 CD GLU A 14 -7.245 10.101 10.363 1.00 0.00 C ATOM 197 OE1 GLU A 14 -7.729 10.388 11.468 1.00 0.00 O ATOM 198 OE2 GLU A 14 -7.393 10.797 9.287 1.00 0.00 O ATOM 0 H GLU A 14 -4.959 6.217 8.604 1.00 0.00 H new ATOM 0 HA GLU A 14 -4.817 8.347 7.940 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.358 9.195 10.815 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.887 10.197 9.478 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.803 8.221 9.405 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -6.443 8.248 11.120 1.00 0.00 H new ATOM 204 N HIS A 15 -2.073 7.355 8.867 1.00 0.00 N ATOM 205 CA HIS A 15 -0.630 7.434 8.731 1.00 0.00 C ATOM 206 C HIS A 15 -0.225 7.031 7.312 1.00 0.00 C ATOM 207 O HIS A 15 -0.910 6.239 6.668 1.00 0.00 O ATOM 208 CB HIS A 15 0.065 6.595 9.806 1.00 0.00 C ATOM 209 CG HIS A 15 1.512 6.962 10.032 1.00 0.00 C ATOM 210 ND1 HIS A 15 1.902 8.178 10.563 1.00 0.00 N ATOM 211 CD2 HIS A 15 2.657 6.259 9.796 1.00 0.00 C ATOM 212 CE1 HIS A 15 3.225 8.197 10.637 1.00 0.00 C ATOM 213 NE2 HIS A 15 3.691 7.007 10.160 1.00 0.00 N ATOM 0 H HIS A 15 -2.432 6.421 9.067 1.00 0.00 H new ATOM 0 HA HIS A 15 -0.303 8.462 8.887 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -0.478 6.704 10.745 1.00 0.00 H new ATOM 0 HB3 HIS A 15 0.007 5.543 9.525 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.713 5.263 9.383 1.00 0.00 H new ATOM 0 HE1 HIS A 15 3.828 9.012 11.010 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.672 6.737 10.094 1.00 0.00 H new ATOM 220 N GLU A 16 0.888 7.596 6.865 1.00 0.00 N ATOM 221 CA GLU A 16 1.392 7.305 5.534 1.00 0.00 C ATOM 222 C GLU A 16 2.307 6.080 5.569 1.00 0.00 C ATOM 223 O GLU A 16 3.128 5.939 6.474 1.00 0.00 O ATOM 224 CB GLU A 16 2.119 8.517 4.947 1.00 0.00 C ATOM 225 CG GLU A 16 1.148 9.671 4.694 1.00 0.00 C ATOM 226 CD GLU A 16 1.902 10.979 4.444 1.00 0.00 C ATOM 227 OE1 GLU A 16 2.100 11.367 3.283 1.00 0.00 O ATOM 228 OE2 GLU A 16 2.288 11.598 5.507 1.00 0.00 O ATOM 0 H GLU A 16 1.454 8.253 7.401 1.00 0.00 H new ATOM 0 HA GLU A 16 0.545 7.082 4.886 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.904 8.841 5.631 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.606 8.236 4.013 1.00 0.00 H new ATOM 0 HG2 GLU A 16 0.519 9.440 3.834 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.485 9.788 5.551 1.00 0.00 H new ATOM 234 N GLN A 17 2.135 5.224 4.572 1.00 0.00 N ATOM 235 CA GLN A 17 2.936 4.015 4.477 1.00 0.00 C ATOM 236 C GLN A 17 3.271 3.714 3.014 1.00 0.00 C ATOM 237 O GLN A 17 2.602 4.205 2.106 1.00 0.00 O ATOM 238 CB GLN A 17 2.221 2.831 5.130 1.00 0.00 C ATOM 239 CG GLN A 17 2.859 2.480 6.475 1.00 0.00 C ATOM 240 CD GLN A 17 4.214 1.799 6.277 1.00 0.00 C ATOM 241 OE1 GLN A 17 5.264 2.354 6.558 1.00 0.00 O ATOM 242 NE2 GLN A 17 4.134 0.568 5.779 1.00 0.00 N ATOM 0 H GLN A 17 1.453 5.344 3.823 1.00 0.00 H new ATOM 0 HA GLN A 17 3.869 4.177 5.017 1.00 0.00 H new ATOM 0 HB2 GLN A 17 1.168 3.072 5.275 1.00 0.00 H new ATOM 0 HB3 GLN A 17 2.262 1.966 4.467 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.986 3.385 7.069 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.195 1.822 7.036 1.00 0.00 H new ATOM 0 HE21 GLN A 17 3.223 0.162 5.566 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.984 0.030 5.611 1.00 0.00 H new ATOM 249 N VAL A 18 4.307 2.908 2.832 1.00 0.00 N ATOM 250 CA VAL A 18 4.738 2.535 1.496 1.00 0.00 C ATOM 251 C VAL A 18 4.663 1.015 1.345 1.00 0.00 C ATOM 252 O VAL A 18 5.350 0.283 2.056 1.00 0.00 O ATOM 253 CB VAL A 18 6.137 3.095 1.223 1.00 0.00 C ATOM 254 CG1 VAL A 18 6.640 2.663 -0.156 1.00 0.00 C ATOM 255 CG2 VAL A 18 6.154 4.618 1.361 1.00 0.00 C ATOM 0 H VAL A 18 4.860 2.503 3.587 1.00 0.00 H new ATOM 0 HA VAL A 18 4.076 2.968 0.746 1.00 0.00 H new ATOM 0 HB VAL A 18 6.815 2.684 1.971 1.00 0.00 H new ATOM 0 HG11 VAL A 18 7.635 3.074 -0.325 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.684 1.575 -0.203 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.960 3.032 -0.924 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.159 4.990 1.162 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.457 5.056 0.647 1.00 0.00 H new ATOM 0 HG23 VAL A 18 5.858 4.895 2.373 1.00 0.00 H new ATOM 265 N ILE A 19 3.822 0.585 0.415 1.00 0.00 N ATOM 266 CA ILE A 19 3.648 -0.835 0.163 1.00 0.00 C ATOM 267 C ILE A 19 3.812 -1.106 -1.334 1.00 0.00 C ATOM 268 O ILE A 19 3.806 -0.178 -2.140 1.00 0.00 O ATOM 269 CB ILE A 19 2.314 -1.321 0.734 1.00 0.00 C ATOM 270 CG1 ILE A 19 1.138 -0.618 0.054 1.00 0.00 C ATOM 271 CG2 ILE A 19 2.277 -1.160 2.255 1.00 0.00 C ATOM 272 CD1 ILE A 19 0.060 -1.623 -0.354 1.00 0.00 C ATOM 0 H ILE A 19 3.254 1.195 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 19 4.417 -1.411 0.678 1.00 0.00 H new ATOM 0 HB ILE A 19 2.219 -2.386 0.521 1.00 0.00 H new ATOM 0 HG12 ILE A 19 0.712 0.123 0.731 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.491 -0.080 -0.826 1.00 0.00 H new ATOM 0 HG21 ILE A 19 1.318 -1.513 2.635 1.00 0.00 H new ATOM 0 HG22 ILE A 19 3.082 -1.744 2.702 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.405 -0.109 2.513 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -0.765 -1.097 -0.835 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.483 -2.348 -1.049 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -0.308 -2.142 0.531 1.00 0.00 H new ATOM 365 N ILE A 26 -0.558 -10.367 2.967 1.00 0.00 N ATOM 366 CA ILE A 26 -1.407 -9.320 3.509 1.00 0.00 C ATOM 367 C ILE A 26 -0.531 -8.202 4.076 1.00 0.00 C ATOM 368 O ILE A 26 0.492 -8.468 4.707 1.00 0.00 O ATOM 369 CB ILE A 26 -2.394 -9.901 4.523 1.00 0.00 C ATOM 370 CG1 ILE A 26 -3.188 -11.058 3.913 1.00 0.00 C ATOM 371 CG2 ILE A 26 -3.309 -8.812 5.084 1.00 0.00 C ATOM 372 CD1 ILE A 26 -3.949 -11.831 4.993 1.00 0.00 C ATOM 0 HA ILE A 26 -2.018 -8.879 2.721 1.00 0.00 H new ATOM 0 HB ILE A 26 -1.825 -10.306 5.360 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -3.890 -10.672 3.174 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -2.511 -11.731 3.388 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.001 -9.252 5.802 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.707 -8.051 5.580 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.873 -8.356 4.270 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -4.505 -12.648 4.532 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -3.242 -12.236 5.717 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -4.643 -11.160 5.500 1.00 0.00 H new ATOM 383 N VAL A 27 -0.962 -6.973 3.831 1.00 0.00 N ATOM 384 CA VAL A 27 -0.229 -5.813 4.309 1.00 0.00 C ATOM 385 C VAL A 27 -0.906 -5.273 5.572 1.00 0.00 C ATOM 386 O VAL A 27 -2.032 -4.782 5.515 1.00 0.00 O ATOM 387 CB VAL A 27 -0.119 -4.768 3.197 1.00 0.00 C ATOM 388 CG1 VAL A 27 0.815 -3.628 3.607 1.00 0.00 C ATOM 389 CG2 VAL A 27 0.343 -5.410 1.887 1.00 0.00 C ATOM 0 H VAL A 27 -1.810 -6.755 3.307 1.00 0.00 H new ATOM 0 HA VAL A 27 0.790 -6.090 4.578 1.00 0.00 H new ATOM 0 HB VAL A 27 -1.111 -4.346 3.033 1.00 0.00 H new ATOM 0 HG11 VAL A 27 0.876 -2.899 2.799 1.00 0.00 H new ATOM 0 HG12 VAL A 27 0.427 -3.145 4.504 1.00 0.00 H new ATOM 0 HG13 VAL A 27 1.809 -4.027 3.811 1.00 0.00 H new ATOM 0 HG21 VAL A 27 0.413 -4.646 1.112 1.00 0.00 H new ATOM 0 HG22 VAL A 27 1.320 -5.870 2.032 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -0.375 -6.171 1.582 1.00 0.00 H new ATOM 399 N LYS A 28 -0.190 -5.381 6.681 1.00 0.00 N ATOM 400 CA LYS A 28 -0.708 -4.910 7.954 1.00 0.00 C ATOM 401 C LYS A 28 -0.057 -3.568 8.299 1.00 0.00 C ATOM 402 O LYS A 28 1.140 -3.383 8.090 1.00 0.00 O ATOM 403 CB LYS A 28 -0.524 -5.978 9.035 1.00 0.00 C ATOM 404 CG LYS A 28 -1.751 -6.886 9.123 1.00 0.00 C ATOM 405 CD LYS A 28 -1.358 -8.297 9.566 1.00 0.00 C ATOM 406 CE LYS A 28 -1.291 -9.249 8.370 1.00 0.00 C ATOM 407 NZ LYS A 28 -2.390 -10.239 8.432 1.00 0.00 N ATOM 0 H LYS A 28 0.744 -5.788 6.725 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.782 -4.737 7.888 1.00 0.00 H new ATOM 0 HB2 LYS A 28 0.360 -6.576 8.814 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.352 -5.499 9.999 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -2.469 -6.466 9.828 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.246 -6.930 8.153 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.390 -8.268 10.067 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.082 -8.669 10.291 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -1.357 -8.681 7.442 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.330 -9.764 8.361 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -2.329 -10.877 7.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.309 -10.793 9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.304 -9.744 8.418 1.00 0.00 H new ATOM 416 N CYS A 29 -0.877 -2.667 8.820 1.00 0.00 N ATOM 417 CA CYS A 29 -0.397 -1.348 9.195 1.00 0.00 C ATOM 418 C CYS A 29 0.750 -1.519 10.192 1.00 0.00 C ATOM 419 O CYS A 29 0.579 -2.139 11.240 1.00 0.00 O ATOM 420 CB CYS A 29 -1.520 -0.477 9.762 1.00 0.00 C ATOM 421 SG CYS A 29 -1.153 1.290 9.463 1.00 0.00 S ATOM 0 H CYS A 29 -1.870 -2.824 8.991 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.033 -0.826 8.310 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.469 -0.744 9.296 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.628 -0.659 10.831 1.00 0.00 H new ATOM 0 HG CYS A 29 -1.684 2.009 10.407 1.00 0.00 H new ATOM 426 N ILE A 30 1.895 -0.960 9.829 1.00 0.00 N ATOM 427 CA ILE A 30 3.072 -1.043 10.679 1.00 0.00 C ATOM 428 C ILE A 30 2.812 -0.278 11.978 1.00 0.00 C ATOM 429 O ILE A 30 3.588 -0.378 12.927 1.00 0.00 O ATOM 430 CB ILE A 30 4.314 -0.567 9.923 1.00 0.00 C ATOM 431 CG1 ILE A 30 4.195 0.912 9.549 1.00 0.00 C ATOM 432 CG2 ILE A 30 4.582 -1.446 8.701 1.00 0.00 C ATOM 433 CD1 ILE A 30 5.523 1.641 9.768 1.00 0.00 C ATOM 0 H ILE A 30 2.033 -0.448 8.958 1.00 0.00 H new ATOM 0 HA ILE A 30 3.272 -2.079 10.953 1.00 0.00 H new ATOM 0 HB ILE A 30 5.175 -0.664 10.585 1.00 0.00 H new ATOM 0 HG12 ILE A 30 3.893 1.004 8.506 1.00 0.00 H new ATOM 0 HG13 ILE A 30 3.415 1.381 10.149 1.00 0.00 H new ATOM 0 HG21 ILE A 30 5.470 -1.086 8.182 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.741 -2.476 9.021 1.00 0.00 H new ATOM 0 HG23 ILE A 30 3.726 -1.404 8.028 1.00 0.00 H new ATOM 0 HD11 ILE A 30 5.411 2.690 9.495 1.00 0.00 H new ATOM 0 HD12 ILE A 30 5.810 1.568 10.817 1.00 0.00 H new ATOM 0 HD13 ILE A 30 6.295 1.185 9.148 1.00 0.00 H new ATOM 444 N ILE A 31 1.717 0.468 11.979 1.00 0.00 N ATOM 445 CA ILE A 31 1.345 1.250 13.146 1.00 0.00 C ATOM 446 C ILE A 31 0.751 0.322 14.208 1.00 0.00 C ATOM 447 O ILE A 31 1.431 -0.046 15.166 1.00 0.00 O ATOM 448 CB ILE A 31 0.418 2.400 12.748 1.00 0.00 C ATOM 449 CG1 ILE A 31 0.986 3.175 11.557 1.00 0.00 C ATOM 450 CG2 ILE A 31 0.133 3.313 13.942 1.00 0.00 C ATOM 451 CD1 ILE A 31 2.501 3.345 11.686 1.00 0.00 C ATOM 0 H ILE A 31 1.075 0.547 11.190 1.00 0.00 H new ATOM 0 HA ILE A 31 2.225 1.718 13.586 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.535 1.976 12.432 1.00 0.00 H new ATOM 0 HG12 ILE A 31 0.753 2.649 10.631 1.00 0.00 H new ATOM 0 HG13 ILE A 31 0.511 4.154 11.495 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.528 4.122 13.632 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.345 2.737 14.734 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.069 3.731 14.312 1.00 0.00 H new ATOM 0 HD11 ILE A 31 2.879 3.899 10.827 1.00 0.00 H new ATOM 0 HD12 ILE A 31 2.729 3.893 12.600 1.00 0.00 H new ATOM 0 HD13 ILE A 31 2.975 2.364 11.723 1.00 0.00 H new ATOM 462 N CYS A 32 -0.509 -0.030 14.003 1.00 0.00 N ATOM 463 CA CYS A 32 -1.201 -0.908 14.931 1.00 0.00 C ATOM 464 C CYS A 32 -1.127 -2.336 14.387 1.00 0.00 C ATOM 465 O CYS A 32 -0.778 -3.265 15.114 1.00 0.00 O ATOM 466 CB CYS A 32 -2.646 -0.461 15.164 1.00 0.00 C ATOM 467 SG CYS A 32 -3.529 -1.700 16.180 1.00 0.00 S ATOM 0 H CYS A 32 -1.069 0.277 13.208 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.715 -0.865 15.906 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -2.659 0.507 15.664 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -3.154 -0.333 14.208 1.00 0.00 H new ATOM 0 HG CYS A 32 -4.754 -1.309 16.373 1.00 0.00 H new ATOM 472 N GLY A 33 -1.462 -2.468 13.111 1.00 0.00 N ATOM 473 CA GLY A 33 -1.437 -3.767 12.461 1.00 0.00 C ATOM 474 C GLY A 33 -2.757 -4.045 11.740 1.00 0.00 C ATOM 475 O GLY A 33 -3.188 -5.192 11.645 1.00 0.00 O ATOM 0 H GLY A 33 -1.752 -1.696 12.510 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.614 -3.805 11.747 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -1.252 -4.545 13.202 1.00 0.00 H new ATOM 479 N ARG A 34 -3.363 -2.972 11.251 1.00 0.00 N ATOM 480 CA ARG A 34 -4.626 -3.086 10.540 1.00 0.00 C ATOM 481 C ARG A 34 -4.378 -3.295 9.046 1.00 0.00 C ATOM 482 O ARG A 34 -3.409 -2.773 8.495 1.00 0.00 O ATOM 483 CB ARG A 34 -5.482 -1.833 10.738 1.00 0.00 C ATOM 484 CG ARG A 34 -5.424 -0.930 9.505 1.00 0.00 C ATOM 485 CD ARG A 34 -5.848 0.500 9.852 1.00 0.00 C ATOM 486 NE ARG A 34 -6.819 0.482 10.969 1.00 0.00 N ATOM 487 CZ ARG A 34 -6.977 1.493 11.850 1.00 0.00 C ATOM 488 NH1 ARG A 34 -6.228 2.612 11.751 1.00 0.00 N ATOM 489 NH2 ARG A 34 -7.875 1.371 12.810 1.00 0.00 N ATOM 0 H ARG A 34 -3.003 -2.021 11.333 1.00 0.00 H new ATOM 0 HA ARG A 34 -5.159 -3.946 10.946 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -6.515 -2.121 10.934 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -5.133 -1.284 11.612 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -4.412 -0.925 9.101 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -6.076 -1.328 8.727 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -4.974 1.091 10.128 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -6.293 0.978 8.980 1.00 0.00 H new ATOM 0 HE ARG A 34 -7.405 -0.345 11.080 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -5.536 2.698 11.006 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -6.354 3.371 12.421 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -8.437 0.522 12.878 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -8.007 2.125 13.484 1.00 0.00 H new ATOM 499 N THR A 35 -5.269 -4.058 8.430 1.00 0.00 N ATOM 500 CA THR A 35 -5.159 -4.342 7.010 1.00 0.00 C ATOM 501 C THR A 35 -5.246 -3.048 6.199 1.00 0.00 C ATOM 502 O THR A 35 -6.210 -2.295 6.327 1.00 0.00 O ATOM 503 CB THR A 35 -6.241 -5.362 6.647 1.00 0.00 C ATOM 504 OG1 THR A 35 -6.209 -6.299 7.719 1.00 0.00 O ATOM 505 CG2 THR A 35 -5.873 -6.192 5.415 1.00 0.00 C ATOM 0 H THR A 35 -6.071 -4.489 8.890 1.00 0.00 H new ATOM 0 HA THR A 35 -4.189 -4.775 6.767 1.00 0.00 H new ATOM 0 HB THR A 35 -7.183 -4.844 6.467 1.00 0.00 H new ATOM 0 HG1 THR A 35 -6.964 -6.133 8.322 1.00 0.00 H new ATOM 0 HG21 THR A 35 -6.674 -6.900 5.201 1.00 0.00 H new ATOM 0 HG22 THR A 35 -5.734 -5.531 4.559 1.00 0.00 H new ATOM 0 HG23 THR A 35 -4.949 -6.737 5.606 1.00 0.00 H new ATOM 513 N VAL A 36 -4.227 -2.830 5.381 1.00 0.00 N ATOM 514 CA VAL A 36 -4.176 -1.641 4.549 1.00 0.00 C ATOM 515 C VAL A 36 -4.313 -2.045 3.079 1.00 0.00 C ATOM 516 O VAL A 36 -4.758 -1.251 2.252 1.00 0.00 O ATOM 517 CB VAL A 36 -2.894 -0.856 4.836 1.00 0.00 C ATOM 518 CG1 VAL A 36 -3.041 -0.012 6.103 1.00 0.00 C ATOM 519 CG2 VAL A 36 -1.689 -1.793 4.936 1.00 0.00 C ATOM 0 H VAL A 36 -3.430 -3.458 5.277 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.008 -0.976 4.782 1.00 0.00 H new ATOM 0 HB VAL A 36 -2.721 -0.177 4.001 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -2.116 0.536 6.285 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -3.862 0.694 5.977 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -3.249 -0.663 6.952 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -0.791 -1.210 5.140 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -1.850 -2.507 5.743 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -1.567 -2.330 3.995 1.00 0.00 H new ATOM 529 N ALA A 37 -3.923 -3.279 2.799 1.00 0.00 N ATOM 530 CA ALA A 37 -3.997 -3.799 1.445 1.00 0.00 C ATOM 531 C ALA A 37 -4.202 -5.314 1.494 1.00 0.00 C ATOM 532 O ALA A 37 -3.584 -6.002 2.306 1.00 0.00 O ATOM 533 CB ALA A 37 -2.732 -3.407 0.678 1.00 0.00 C ATOM 0 H ALA A 37 -3.554 -3.935 3.488 1.00 0.00 H new ATOM 0 HA ALA A 37 -4.847 -3.369 0.915 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.787 -3.797 -0.338 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.648 -2.321 0.646 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.859 -3.824 1.180 1.00 0.00 H new ATOM 539 N GLU A 38 -5.071 -5.791 0.615 1.00 0.00 N ATOM 540 CA GLU A 38 -5.365 -7.213 0.549 1.00 0.00 C ATOM 541 C GLU A 38 -5.038 -7.758 -0.843 1.00 0.00 C ATOM 542 O GLU A 38 -5.325 -7.112 -1.850 1.00 0.00 O ATOM 543 CB GLU A 38 -6.825 -7.488 0.917 1.00 0.00 C ATOM 544 CG GLU A 38 -6.920 -8.285 2.219 1.00 0.00 C ATOM 545 CD GLU A 38 -7.984 -9.381 2.115 1.00 0.00 C ATOM 546 OE1 GLU A 38 -9.147 -9.151 2.477 1.00 0.00 O ATOM 547 OE2 GLU A 38 -7.565 -10.503 1.636 1.00 0.00 O ATOM 0 H GLU A 38 -5.581 -5.218 -0.057 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.738 -7.729 1.276 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.361 -6.545 1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.309 -8.041 0.112 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.953 -8.733 2.447 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.163 -7.614 3.043 1.00 0.00 H new ATOM 616 N ASN A 45 -4.963 -5.479 -4.226 1.00 0.00 N ATOM 617 CA ASN A 45 -5.634 -4.191 -4.282 1.00 0.00 C ATOM 618 C ASN A 45 -5.370 -3.426 -2.984 1.00 0.00 C ATOM 619 O ASN A 45 -5.432 -4.001 -1.897 1.00 0.00 O ATOM 620 CB ASN A 45 -7.147 -4.364 -4.431 1.00 0.00 C ATOM 621 CG ASN A 45 -7.704 -3.424 -5.501 1.00 0.00 C ATOM 622 OD1 ASN A 45 -7.436 -2.234 -5.520 1.00 0.00 O ATOM 623 ND2 ASN A 45 -8.493 -4.023 -6.389 1.00 0.00 N ATOM 0 HA ASN A 45 -5.247 -3.647 -5.143 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.374 -5.397 -4.695 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -7.635 -4.164 -3.477 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.915 -3.482 -7.144 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.676 -5.024 -6.315 1.00 0.00 H new ATOM 629 N ILE A 46 -5.081 -2.143 -3.138 1.00 0.00 N ATOM 630 CA ILE A 46 -4.809 -1.293 -1.991 1.00 0.00 C ATOM 631 C ILE A 46 -6.129 -0.769 -1.425 1.00 0.00 C ATOM 632 O ILE A 46 -6.842 -0.022 -2.092 1.00 0.00 O ATOM 633 CB ILE A 46 -3.818 -0.189 -2.366 1.00 0.00 C ATOM 634 CG1 ILE A 46 -2.491 -0.782 -2.844 1.00 0.00 C ATOM 635 CG2 ILE A 46 -3.625 0.791 -1.206 1.00 0.00 C ATOM 636 CD1 ILE A 46 -2.411 -0.788 -4.372 1.00 0.00 C ATOM 0 H ILE A 46 -5.029 -1.670 -4.040 1.00 0.00 H new ATOM 0 HA ILE A 46 -4.328 -1.865 -1.198 1.00 0.00 H new ATOM 0 HB ILE A 46 -4.235 0.377 -3.199 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -1.662 -0.204 -2.435 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.387 -1.799 -2.467 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -2.916 1.566 -1.498 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -4.581 1.250 -0.955 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -3.240 0.256 -0.338 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -1.458 -1.214 -4.685 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -3.227 -1.387 -4.777 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -2.491 0.233 -4.745 1.00 0.00 H new ATOM 647 N LYS A 47 -6.415 -1.180 -0.197 1.00 0.00 N ATOM 648 CA LYS A 47 -7.638 -0.762 0.466 1.00 0.00 C ATOM 649 C LYS A 47 -7.362 0.504 1.281 1.00 0.00 C ATOM 650 O LYS A 47 -7.872 0.655 2.391 1.00 0.00 O ATOM 651 CB LYS A 47 -8.219 -1.910 1.293 1.00 0.00 C ATOM 652 CG LYS A 47 -7.908 -3.262 0.647 1.00 0.00 C ATOM 653 CD LYS A 47 -9.024 -4.272 0.925 1.00 0.00 C ATOM 654 CE LYS A 47 -9.525 -4.907 -0.373 1.00 0.00 C ATOM 655 NZ LYS A 47 -10.806 -4.295 -0.788 1.00 0.00 N ATOM 0 H LYS A 47 -5.820 -1.798 0.355 1.00 0.00 H new ATOM 0 HA LYS A 47 -8.403 -0.510 -0.268 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -7.807 -1.881 2.302 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -9.298 -1.787 1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -7.787 -3.136 -0.429 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.963 -3.644 1.032 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -8.657 -5.049 1.596 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -9.850 -3.775 1.434 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -8.781 -4.777 -1.159 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -9.656 -5.980 -0.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -11.132 -4.737 -1.671 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -11.518 -4.441 -0.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -10.670 -3.275 -0.941 1.00 0.00 H new ATOM 664 N ALA A 48 -6.557 1.381 0.699 1.00 0.00 N ATOM 665 CA ALA A 48 -6.207 2.628 1.357 1.00 0.00 C ATOM 666 C ALA A 48 -6.075 3.734 0.308 1.00 0.00 C ATOM 667 O ALA A 48 -5.945 3.453 -0.882 1.00 0.00 O ATOM 668 CB ALA A 48 -4.923 2.436 2.167 1.00 0.00 C ATOM 0 H ALA A 48 -6.137 1.252 -0.222 1.00 0.00 H new ATOM 0 HA ALA A 48 -6.990 2.927 2.054 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.661 3.372 2.660 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.079 1.661 2.918 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -4.114 2.138 1.501 1.00 0.00 H new ATOM 674 N GLU A 49 -6.113 4.968 0.788 1.00 0.00 N ATOM 675 CA GLU A 49 -6.000 6.118 -0.094 1.00 0.00 C ATOM 676 C GLU A 49 -4.560 6.267 -0.587 1.00 0.00 C ATOM 677 O GLU A 49 -3.653 6.531 0.201 1.00 0.00 O ATOM 678 CB GLU A 49 -6.475 7.393 0.604 1.00 0.00 C ATOM 679 CG GLU A 49 -6.255 8.619 -0.285 1.00 0.00 C ATOM 680 CD GLU A 49 -7.036 9.825 0.242 1.00 0.00 C ATOM 681 OE1 GLU A 49 -6.652 10.414 1.263 1.00 0.00 O ATOM 682 OE2 GLU A 49 -8.076 10.146 -0.452 1.00 0.00 O ATOM 0 H GLU A 49 -6.220 5.197 1.776 1.00 0.00 H new ATOM 0 HA GLU A 49 -6.645 5.955 -0.957 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -7.533 7.304 0.852 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -5.937 7.519 1.544 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -5.192 8.858 -0.324 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -6.569 8.395 -1.304 1.00 0.00 H new ATOM 688 N ILE A 50 -4.393 6.092 -1.890 1.00 0.00 N ATOM 689 CA ILE A 50 -3.079 6.203 -2.499 1.00 0.00 C ATOM 690 C ILE A 50 -2.750 7.681 -2.723 1.00 0.00 C ATOM 691 O ILE A 50 -3.597 8.447 -3.178 1.00 0.00 O ATOM 692 CB ILE A 50 -3.003 5.356 -3.771 1.00 0.00 C ATOM 693 CG1 ILE A 50 -3.380 3.902 -3.484 1.00 0.00 C ATOM 694 CG2 ILE A 50 -1.625 5.473 -4.426 1.00 0.00 C ATOM 695 CD1 ILE A 50 -2.780 2.963 -4.533 1.00 0.00 C ATOM 0 H ILE A 50 -5.147 5.874 -2.541 1.00 0.00 H new ATOM 0 HA ILE A 50 -2.315 5.802 -1.833 1.00 0.00 H new ATOM 0 HB ILE A 50 -3.732 5.743 -4.483 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -3.026 3.620 -2.493 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -4.465 3.799 -3.476 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.598 4.861 -5.328 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -1.434 6.514 -4.687 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -0.861 5.127 -3.730 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -3.063 1.935 -4.306 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.155 3.233 -5.520 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -1.694 3.051 -4.521 1.00 0.00 H new ATOM 706 N ILE A 51 -1.516 8.036 -2.394 1.00 0.00 N ATOM 707 CA ILE A 51 -1.064 9.408 -2.555 1.00 0.00 C ATOM 708 C ILE A 51 -0.348 9.551 -3.899 1.00 0.00 C ATOM 709 O ILE A 51 -0.797 10.295 -4.769 1.00 0.00 O ATOM 710 CB ILE A 51 -0.213 9.834 -1.356 1.00 0.00 C ATOM 711 CG1 ILE A 51 -1.095 10.313 -0.200 1.00 0.00 C ATOM 712 CG2 ILE A 51 0.818 10.888 -1.764 1.00 0.00 C ATOM 713 CD1 ILE A 51 -1.707 9.127 0.549 1.00 0.00 C ATOM 0 H ILE A 51 -0.816 7.398 -2.017 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.914 10.090 -2.573 1.00 0.00 H new ATOM 0 HB ILE A 51 0.338 8.963 -1.001 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -0.503 10.916 0.488 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -1.888 10.954 -0.584 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.410 11.174 -0.894 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.475 10.477 -2.531 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.305 11.765 -2.158 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.329 9.494 1.365 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.318 8.540 -0.137 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -0.911 8.501 0.953 1.00 0.00 H new ATOM 724 N GLU A 52 0.753 8.825 -4.027 1.00 0.00 N ATOM 725 CA GLU A 52 1.535 8.861 -5.251 1.00 0.00 C ATOM 726 C GLU A 52 2.737 7.922 -5.141 1.00 0.00 C ATOM 727 O GLU A 52 2.836 7.142 -4.195 1.00 0.00 O ATOM 728 CB GLU A 52 1.982 10.289 -5.574 1.00 0.00 C ATOM 729 CG GLU A 52 1.349 10.781 -6.876 1.00 0.00 C ATOM 730 CD GLU A 52 2.324 11.661 -7.661 1.00 0.00 C ATOM 731 OE1 GLU A 52 3.546 11.537 -7.492 1.00 0.00 O ATOM 732 OE2 GLU A 52 1.771 12.499 -8.472 1.00 0.00 O ATOM 0 H GLU A 52 1.122 8.208 -3.303 1.00 0.00 H new ATOM 0 HA GLU A 52 0.905 8.518 -6.072 1.00 0.00 H new ATOM 0 HB2 GLU A 52 1.704 10.954 -4.757 1.00 0.00 H new ATOM 0 HB3 GLU A 52 3.068 10.323 -5.658 1.00 0.00 H new ATOM 0 HG2 GLU A 52 1.052 9.927 -7.486 1.00 0.00 H new ATOM 0 HG3 GLU A 52 0.443 11.345 -6.654 1.00 0.00 H new ATOM 738 N TYR A 53 3.621 8.027 -6.122 1.00 0.00 N ATOM 739 CA TYR A 53 4.813 7.196 -6.147 1.00 0.00 C ATOM 740 C TYR A 53 5.845 7.685 -5.129 1.00 0.00 C ATOM 741 O TYR A 53 5.934 8.881 -4.855 1.00 0.00 O ATOM 742 CB TYR A 53 5.397 7.338 -7.555 1.00 0.00 C ATOM 743 CG TYR A 53 4.709 6.465 -8.606 1.00 0.00 C ATOM 744 CD1 TYR A 53 3.357 6.613 -8.848 1.00 0.00 C ATOM 745 CD2 TYR A 53 5.438 5.530 -9.311 1.00 0.00 C ATOM 746 CE1 TYR A 53 2.710 5.791 -9.837 1.00 0.00 C ATOM 747 CE2 TYR A 53 4.789 4.708 -10.300 1.00 0.00 C ATOM 748 CZ TYR A 53 3.458 4.879 -10.513 1.00 0.00 C ATOM 749 OH TYR A 53 2.846 4.102 -11.448 1.00 0.00 O ATOM 0 H TYR A 53 3.536 8.675 -6.905 1.00 0.00 H new ATOM 0 HA TYR A 53 4.566 6.164 -5.898 1.00 0.00 H new ATOM 0 HB2 TYR A 53 5.327 8.381 -7.862 1.00 0.00 H new ATOM 0 HB3 TYR A 53 6.457 7.085 -7.525 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.786 7.345 -8.296 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.495 5.414 -9.122 1.00 0.00 H new ATOM 0 HE1 TYR A 53 1.654 5.896 -10.037 1.00 0.00 H new ATOM 0 HE2 TYR A 53 5.348 3.972 -10.860 1.00 0.00 H new ATOM 0 HH TYR A 53 3.503 3.497 -11.852 1.00 0.00 H new ATOM 758 N VAL A 54 6.598 6.735 -4.595 1.00 0.00 N ATOM 759 CA VAL A 54 7.620 7.054 -3.612 1.00 0.00 C ATOM 760 C VAL A 54 8.985 7.108 -4.301 1.00 0.00 C ATOM 761 O VAL A 54 9.167 6.531 -5.371 1.00 0.00 O ATOM 762 CB VAL A 54 7.571 6.049 -2.460 1.00 0.00 C ATOM 763 CG1 VAL A 54 7.382 6.760 -1.119 1.00 0.00 C ATOM 764 CG2 VAL A 54 6.473 5.008 -2.688 1.00 0.00 C ATOM 0 H VAL A 54 6.521 5.744 -4.824 1.00 0.00 H new ATOM 0 HA VAL A 54 7.437 8.036 -3.176 1.00 0.00 H new ATOM 0 HB VAL A 54 8.527 5.527 -2.430 1.00 0.00 H new ATOM 0 HG11 VAL A 54 7.351 6.022 -0.317 1.00 0.00 H new ATOM 0 HG12 VAL A 54 8.213 7.445 -0.950 1.00 0.00 H new ATOM 0 HG13 VAL A 54 6.447 7.321 -1.133 1.00 0.00 H new ATOM 0 HG21 VAL A 54 6.459 4.305 -1.855 1.00 0.00 H new ATOM 0 HG22 VAL A 54 5.507 5.508 -2.757 1.00 0.00 H new ATOM 0 HG23 VAL A 54 6.670 4.468 -3.614 1.00 0.00 H new