USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 328 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 34 CYS SG : rot -159:sc= -4.5! USER MOD Set 1.2: A 39 CYS SG : rot 101:sc= -1.83! USER MOD Set 1.3: A 52 HIS : no HE2:sc= -10.9! C(o=-27!,f=-20!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -9.7! C(o=-27!,f=-20!) USER MOD Single : A 22 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.037) USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -161:sc= -0.163 (180deg=-0.979) USER MOD Single : A 31 THR OG1 : rot 66:sc= -0.0753 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.431 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.0467 X(o=-0.047,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -13.6! C(o=-14!,f=-5.6!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.796 7.085 6.149 1.00 0.00 N ATOM 93 CA ILE A 20 -5.362 6.684 6.167 1.00 0.00 C ATOM 94 C ILE A 20 -4.887 6.451 4.738 1.00 0.00 C ATOM 95 O ILE A 20 -3.890 6.993 4.301 1.00 0.00 O ATOM 96 CB ILE A 20 -5.212 5.391 6.967 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.070 5.484 8.226 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.747 5.200 7.361 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.764 6.800 8.937 1.00 0.00 C ATOM 0 HA ILE A 20 -4.765 7.472 6.627 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.535 4.544 6.362 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.127 5.433 7.966 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.863 4.642 8.886 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.641 4.277 7.932 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.133 5.143 6.462 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.421 6.043 7.970 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.372 6.877 9.838 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.709 6.830 9.208 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.993 7.634 8.273 1.00 0.00 H new ATOM 111 N ASP A 21 -5.598 5.644 4.013 1.00 0.00 N ATOM 112 CA ASP A 21 -5.206 5.359 2.604 1.00 0.00 C ATOM 113 C ASP A 21 -5.469 6.594 1.742 1.00 0.00 C ATOM 114 O ASP A 21 -5.006 6.693 0.623 1.00 0.00 O ATOM 115 CB ASP A 21 -6.027 4.183 2.072 1.00 0.00 C ATOM 116 CG ASP A 21 -5.199 2.899 2.161 1.00 0.00 C ATOM 117 OD1 ASP A 21 -4.054 2.983 2.574 1.00 0.00 O ATOM 118 OD2 ASP A 21 -5.724 1.854 1.815 1.00 0.00 O ATOM 0 H ASP A 21 -6.439 5.165 4.333 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.146 5.108 2.567 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -6.945 4.077 2.649 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.320 4.368 1.039 1.00 0.00 H new ATOM 123 N LYS A 22 -6.211 7.539 2.253 1.00 0.00 N ATOM 124 CA LYS A 22 -6.503 8.765 1.460 1.00 0.00 C ATOM 125 C LYS A 22 -5.288 9.694 1.489 1.00 0.00 C ATOM 126 O LYS A 22 -5.229 10.676 0.776 1.00 0.00 O ATOM 127 CB LYS A 22 -7.713 9.486 2.059 1.00 0.00 C ATOM 128 CG LYS A 22 -8.789 9.658 0.984 1.00 0.00 C ATOM 129 CD LYS A 22 -8.784 11.104 0.483 1.00 0.00 C ATOM 130 CE LYS A 22 -10.193 11.493 0.032 1.00 0.00 C ATOM 131 NZ LYS A 22 -10.549 10.731 -1.198 1.00 0.00 N ATOM 0 H LYS A 22 -6.627 7.514 3.184 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.721 8.486 0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.111 8.916 2.898 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.414 10.459 2.448 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.603 8.974 0.156 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.768 9.406 1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.446 11.773 1.275 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.083 11.211 -0.345 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.911 11.282 0.824 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -10.241 12.564 -0.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.471 11.056 -1.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.823 10.888 -1.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.602 9.717 -0.975 1.00 0.00 H new ATOM 145 N TYR A 23 -4.317 9.392 2.308 1.00 0.00 N ATOM 146 CA TYR A 23 -3.109 10.261 2.377 1.00 0.00 C ATOM 147 C TYR A 23 -1.860 9.391 2.527 1.00 0.00 C ATOM 148 O TYR A 23 -0.969 9.695 3.294 1.00 0.00 O ATOM 149 CB TYR A 23 -3.224 11.200 3.580 1.00 0.00 C ATOM 150 CG TYR A 23 -4.138 12.352 3.236 1.00 0.00 C ATOM 151 CD1 TYR A 23 -4.004 13.011 2.008 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.118 12.762 4.146 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.850 14.079 1.690 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.965 13.830 3.829 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.832 14.489 2.600 1.00 0.00 C ATOM 156 OH TYR A 23 -6.666 15.542 2.286 1.00 0.00 O ATOM 0 H TYR A 23 -4.308 8.584 2.930 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.033 10.849 1.462 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.614 10.658 4.442 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.239 11.574 3.858 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.247 12.695 1.306 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.221 12.254 5.094 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.746 14.587 0.743 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.721 14.146 4.532 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.290 15.697 3.025 1.00 0.00 H new ATOM 166 N VAL A 24 -1.788 8.308 1.803 1.00 0.00 N ATOM 167 CA VAL A 24 -0.598 7.420 1.909 1.00 0.00 C ATOM 168 C VAL A 24 -0.037 7.143 0.508 1.00 0.00 C ATOM 169 O VAL A 24 -0.737 6.674 -0.367 1.00 0.00 O ATOM 170 CB VAL A 24 -1.012 6.105 2.573 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.741 5.215 1.563 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.234 5.379 3.087 1.00 0.00 C ATOM 0 H VAL A 24 -2.502 8.000 1.143 1.00 0.00 H new ATOM 0 HA VAL A 24 0.171 7.904 2.510 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.681 6.321 3.406 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.032 4.281 2.044 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.631 5.729 1.201 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.080 5.000 0.724 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.060 4.442 3.560 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.903 5.170 2.253 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.747 6.008 3.815 1.00 0.00 H new ATOM 182 N LYS A 25 1.218 7.428 0.291 1.00 0.00 N ATOM 183 CA LYS A 25 1.816 7.179 -1.051 1.00 0.00 C ATOM 184 C LYS A 25 2.825 6.033 -0.957 1.00 0.00 C ATOM 185 O LYS A 25 3.685 6.017 -0.100 1.00 0.00 O ATOM 186 CB LYS A 25 2.526 8.445 -1.537 1.00 0.00 C ATOM 187 CG LYS A 25 1.953 8.867 -2.891 1.00 0.00 C ATOM 188 CD LYS A 25 2.455 10.270 -3.240 1.00 0.00 C ATOM 189 CE LYS A 25 2.401 10.471 -4.755 1.00 0.00 C ATOM 190 NZ LYS A 25 2.772 11.876 -5.083 1.00 0.00 N ATOM 0 H LYS A 25 1.854 7.822 0.984 1.00 0.00 H new ATOM 0 HA LYS A 25 1.028 6.911 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.398 9.247 -0.811 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.597 8.262 -1.625 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.254 8.159 -3.663 1.00 0.00 H new ATOM 0 HG3 LYS A 25 0.864 8.857 -2.857 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.843 11.021 -2.741 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.476 10.402 -2.881 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.083 9.779 -5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.400 10.252 -5.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.735 12.013 -6.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 2.105 12.528 -4.623 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 3.735 12.069 -4.742 1.00 0.00 H new ATOM 204 N GLU A 26 2.728 5.073 -1.837 1.00 0.00 N ATOM 205 CA GLU A 26 3.683 3.929 -1.801 1.00 0.00 C ATOM 206 C GLU A 26 4.434 3.854 -3.132 1.00 0.00 C ATOM 207 O GLU A 26 3.899 3.416 -4.131 1.00 0.00 O ATOM 208 CB GLU A 26 2.911 2.627 -1.573 1.00 0.00 C ATOM 209 CG GLU A 26 3.864 1.437 -1.703 1.00 0.00 C ATOM 210 CD GLU A 26 3.851 0.926 -3.145 1.00 0.00 C ATOM 211 OE1 GLU A 26 2.825 0.416 -3.562 1.00 0.00 O ATOM 212 OE2 GLU A 26 4.867 1.053 -3.808 1.00 0.00 O ATOM 0 H GLU A 26 2.029 5.032 -2.579 1.00 0.00 H new ATOM 0 HA GLU A 26 4.396 4.073 -0.989 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.452 2.632 -0.584 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.103 2.540 -2.299 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.874 1.734 -1.421 1.00 0.00 H new ATOM 0 HG3 GLU A 26 3.564 0.641 -1.021 1.00 0.00 H new ATOM 219 N MET A 27 5.666 4.280 -3.156 1.00 0.00 N ATOM 220 CA MET A 27 6.444 4.234 -4.426 1.00 0.00 C ATOM 221 C MET A 27 6.949 2.805 -4.665 1.00 0.00 C ATOM 222 O MET A 27 7.396 2.145 -3.743 1.00 0.00 O ATOM 223 CB MET A 27 7.638 5.186 -4.327 1.00 0.00 C ATOM 224 CG MET A 27 7.146 6.586 -3.954 1.00 0.00 C ATOM 225 SD MET A 27 7.348 7.695 -5.370 1.00 0.00 S ATOM 226 CE MET A 27 8.921 8.430 -4.859 1.00 0.00 C ATOM 0 H MET A 27 6.168 4.658 -2.352 1.00 0.00 H new ATOM 0 HA MET A 27 5.804 4.537 -5.255 1.00 0.00 H new ATOM 0 HB2 MET A 27 8.343 4.825 -3.578 1.00 0.00 H new ATOM 0 HB3 MET A 27 8.171 5.218 -5.277 1.00 0.00 H new ATOM 0 HG2 MET A 27 6.098 6.547 -3.656 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.707 6.964 -3.099 1.00 0.00 H new ATOM 0 HE1 MET A 27 9.240 9.160 -5.603 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.796 8.925 -3.896 1.00 0.00 H new ATOM 0 HE3 MET A 27 9.676 7.649 -4.770 1.00 0.00 H new ATOM 236 N PRO A 28 6.872 2.372 -5.900 1.00 0.00 N ATOM 237 CA PRO A 28 7.313 1.022 -6.291 1.00 0.00 C ATOM 238 C PRO A 28 8.838 0.947 -6.273 1.00 0.00 C ATOM 239 O PRO A 28 9.422 -0.114 -6.369 1.00 0.00 O ATOM 240 CB PRO A 28 6.752 0.850 -7.705 1.00 0.00 C ATOM 241 CG PRO A 28 6.505 2.275 -8.251 1.00 0.00 C ATOM 242 CD PRO A 28 6.360 3.190 -7.021 1.00 0.00 C ATOM 0 HA PRO A 28 6.967 0.237 -5.619 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.454 0.307 -8.338 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.827 0.274 -7.689 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.333 2.599 -8.881 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.606 2.305 -8.866 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.934 4.109 -7.138 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.322 3.481 -6.861 1.00 0.00 H new ATOM 250 N ASP A 29 9.486 2.069 -6.128 1.00 0.00 N ATOM 251 CA ASP A 29 10.968 2.069 -6.079 1.00 0.00 C ATOM 252 C ASP A 29 11.409 1.851 -4.631 1.00 0.00 C ATOM 253 O ASP A 29 12.552 2.065 -4.287 1.00 0.00 O ATOM 254 CB ASP A 29 11.500 3.412 -6.581 1.00 0.00 C ATOM 255 CG ASP A 29 10.975 4.536 -5.686 1.00 0.00 C ATOM 256 OD1 ASP A 29 10.106 4.263 -4.874 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.450 5.650 -5.828 1.00 0.00 O ATOM 0 H ASP A 29 9.049 2.986 -6.041 1.00 0.00 H new ATOM 0 HA ASP A 29 11.361 1.273 -6.712 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.590 3.408 -6.576 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.186 3.577 -7.612 1.00 0.00 H new ATOM 262 N LYS A 30 10.496 1.438 -3.782 1.00 0.00 N ATOM 263 CA LYS A 30 10.820 1.204 -2.352 1.00 0.00 C ATOM 264 C LYS A 30 10.815 2.540 -1.618 1.00 0.00 C ATOM 265 O LYS A 30 11.808 2.956 -1.056 1.00 0.00 O ATOM 266 CB LYS A 30 12.190 0.549 -2.230 1.00 0.00 C ATOM 267 CG LYS A 30 12.268 -0.661 -3.162 1.00 0.00 C ATOM 268 CD LYS A 30 12.734 -1.884 -2.370 1.00 0.00 C ATOM 269 CE LYS A 30 12.828 -3.093 -3.302 1.00 0.00 C ATOM 270 NZ LYS A 30 11.558 -3.228 -4.070 1.00 0.00 N ATOM 0 H LYS A 30 9.525 1.252 -4.032 1.00 0.00 H new ATOM 0 HA LYS A 30 10.076 0.541 -1.911 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.971 1.266 -2.484 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.365 0.239 -1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.292 -0.853 -3.608 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.959 -0.459 -3.981 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.704 -1.687 -1.915 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.037 -2.091 -1.558 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.668 -2.974 -3.986 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.014 -3.998 -2.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 11.483 -4.193 -4.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 10.751 -3.039 -3.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 11.553 -2.546 -4.855 1.00 0.00 H new ATOM 284 N THR A 31 9.702 3.219 -1.623 1.00 0.00 N ATOM 285 CA THR A 31 9.633 4.531 -0.928 1.00 0.00 C ATOM 286 C THR A 31 8.206 4.786 -0.443 1.00 0.00 C ATOM 287 O THR A 31 7.302 4.017 -0.701 1.00 0.00 O ATOM 288 CB THR A 31 10.048 5.637 -1.896 1.00 0.00 C ATOM 289 OG1 THR A 31 10.957 5.111 -2.853 1.00 0.00 O ATOM 290 CG2 THR A 31 10.715 6.774 -1.123 1.00 0.00 C ATOM 0 H THR A 31 8.839 2.921 -2.078 1.00 0.00 H new ATOM 0 HA THR A 31 10.306 4.522 -0.071 1.00 0.00 H new ATOM 0 HB THR A 31 9.165 6.021 -2.407 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.498 4.449 -3.411 1.00 0.00 H new ATOM 0 HG21 THR A 31 11.010 7.561 -1.817 1.00 0.00 H new ATOM 0 HG22 THR A 31 10.014 7.178 -0.392 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.598 6.395 -0.608 1.00 0.00 H new ATOM 298 N PHE A 32 8.002 5.865 0.260 1.00 0.00 N ATOM 299 CA PHE A 32 6.639 6.184 0.769 1.00 0.00 C ATOM 300 C PHE A 32 6.547 7.686 1.042 1.00 0.00 C ATOM 301 O PHE A 32 7.539 8.339 1.298 1.00 0.00 O ATOM 302 CB PHE A 32 6.382 5.415 2.067 1.00 0.00 C ATOM 303 CG PHE A 32 5.473 4.244 1.787 1.00 0.00 C ATOM 304 CD1 PHE A 32 6.013 3.025 1.355 1.00 0.00 C ATOM 305 CD2 PHE A 32 4.090 4.373 1.961 1.00 0.00 C ATOM 306 CE1 PHE A 32 5.169 1.939 1.097 1.00 0.00 C ATOM 307 CE2 PHE A 32 3.247 3.286 1.704 1.00 0.00 C ATOM 308 CZ PHE A 32 3.787 2.068 1.271 1.00 0.00 C ATOM 0 H PHE A 32 8.724 6.543 0.505 1.00 0.00 H new ATOM 0 HA PHE A 32 5.894 5.896 0.027 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.325 5.065 2.487 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.927 6.073 2.808 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.080 2.924 1.221 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.673 5.312 2.294 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.585 1.000 0.763 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.180 3.386 1.839 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.137 1.229 1.072 1.00 0.00 H new ATOM 318 N GLU A 33 5.370 8.242 0.989 1.00 0.00 N ATOM 319 CA GLU A 33 5.233 9.702 1.245 1.00 0.00 C ATOM 320 C GLU A 33 3.840 10.002 1.803 1.00 0.00 C ATOM 321 O GLU A 33 2.842 9.843 1.130 1.00 0.00 O ATOM 322 CB GLU A 33 5.438 10.470 -0.062 1.00 0.00 C ATOM 323 CG GLU A 33 6.573 11.481 0.113 1.00 0.00 C ATOM 324 CD GLU A 33 6.967 12.049 -1.252 1.00 0.00 C ATOM 325 OE1 GLU A 33 6.568 11.472 -2.249 1.00 0.00 O ATOM 326 OE2 GLU A 33 7.660 13.054 -1.276 1.00 0.00 O ATOM 0 H GLU A 33 4.500 7.751 0.780 1.00 0.00 H new ATOM 0 HA GLU A 33 5.984 10.012 1.971 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.675 9.778 -0.870 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.519 10.984 -0.342 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.258 12.286 0.776 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.433 11.001 0.581 1.00 0.00 H new ATOM 333 N CYS A 34 3.769 10.445 3.027 1.00 0.00 N ATOM 334 CA CYS A 34 2.445 10.770 3.630 1.00 0.00 C ATOM 335 C CYS A 34 1.854 11.976 2.897 1.00 0.00 C ATOM 336 O CYS A 34 2.397 13.063 2.932 1.00 0.00 O ATOM 337 CB CYS A 34 2.646 11.102 5.109 1.00 0.00 C ATOM 338 SG CYS A 34 1.057 11.121 5.974 1.00 0.00 S ATOM 0 H CYS A 34 4.572 10.597 3.638 1.00 0.00 H new ATOM 0 HA CYS A 34 1.764 9.924 3.540 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.307 10.366 5.567 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.132 12.073 5.207 1.00 0.00 H new ATOM 0 HG CYS A 34 1.170 11.805 7.074 1.00 0.00 H new ATOM 343 N LEU A 35 0.757 11.791 2.214 1.00 0.00 N ATOM 344 CA LEU A 35 0.149 12.923 1.458 1.00 0.00 C ATOM 345 C LEU A 35 -0.650 13.829 2.397 1.00 0.00 C ATOM 346 O LEU A 35 -1.276 14.777 1.965 1.00 0.00 O ATOM 347 CB LEU A 35 -0.781 12.368 0.378 1.00 0.00 C ATOM 348 CG LEU A 35 0.024 11.512 -0.601 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.413 10.052 -0.481 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.227 12.004 -2.028 1.00 0.00 C ATOM 0 H LEU A 35 0.256 10.905 2.147 1.00 0.00 H new ATOM 0 HA LEU A 35 0.947 13.508 1.000 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.570 11.771 0.835 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.267 13.186 -0.153 1.00 0.00 H new ATOM 0 HG LEU A 35 1.086 11.592 -0.368 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.161 9.442 -1.179 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.237 9.702 0.536 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.474 9.970 -0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.345 11.396 -2.728 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.289 11.922 -2.260 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.083 13.045 -2.114 1.00 0.00 H new ATOM 362 N PHE A 36 -0.638 13.564 3.675 1.00 0.00 N ATOM 363 CA PHE A 36 -1.405 14.439 4.607 1.00 0.00 C ATOM 364 C PHE A 36 -0.842 15.861 4.525 1.00 0.00 C ATOM 365 O PHE A 36 0.357 16.043 4.441 1.00 0.00 O ATOM 366 CB PHE A 36 -1.270 13.915 6.039 1.00 0.00 C ATOM 367 CG PHE A 36 -2.156 14.725 6.959 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.815 16.046 7.279 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.316 14.154 7.495 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.634 16.792 8.136 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.135 14.902 8.350 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.793 16.221 8.670 1.00 0.00 C ATOM 0 H PHE A 36 -0.137 12.789 4.110 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.459 14.440 4.328 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.551 12.863 6.080 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.232 13.981 6.365 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.921 16.489 6.865 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.580 13.136 7.249 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.370 17.809 8.385 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.030 14.461 8.762 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.425 16.798 9.330 1.00 0.00 H new ATOM 382 N PRO A 37 -1.722 16.830 4.546 1.00 0.00 N ATOM 383 CA PRO A 37 -1.330 18.248 4.469 1.00 0.00 C ATOM 384 C PRO A 37 -0.734 18.706 5.799 1.00 0.00 C ATOM 385 O PRO A 37 -1.408 18.773 6.807 1.00 0.00 O ATOM 386 CB PRO A 37 -2.642 18.971 4.160 1.00 0.00 C ATOM 387 CG PRO A 37 -3.777 18.028 4.622 1.00 0.00 C ATOM 388 CD PRO A 37 -3.179 16.609 4.658 1.00 0.00 C ATOM 0 HA PRO A 37 -0.565 18.446 3.718 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.692 19.926 4.684 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.725 19.187 3.095 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.146 18.318 5.606 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.623 18.075 3.937 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.434 16.092 5.583 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.554 15.997 3.837 1.00 0.00 H new ATOM 396 N GLY A 38 0.533 19.008 5.805 1.00 0.00 N ATOM 397 CA GLY A 38 1.193 19.447 7.062 1.00 0.00 C ATOM 398 C GLY A 38 2.188 18.370 7.492 1.00 0.00 C ATOM 399 O GLY A 38 3.070 18.606 8.292 1.00 0.00 O ATOM 0 H GLY A 38 1.142 18.969 4.988 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.706 20.396 6.908 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.450 19.609 7.843 1.00 0.00 H new ATOM 403 N CYS A 39 2.051 17.185 6.958 1.00 0.00 N ATOM 404 CA CYS A 39 2.988 16.089 7.329 1.00 0.00 C ATOM 405 C CYS A 39 4.408 16.454 6.888 1.00 0.00 C ATOM 406 O CYS A 39 4.611 17.347 6.089 1.00 0.00 O ATOM 407 CB CYS A 39 2.567 14.798 6.629 1.00 0.00 C ATOM 408 SG CYS A 39 3.451 13.402 7.364 1.00 0.00 S ATOM 0 H CYS A 39 1.331 16.931 6.282 1.00 0.00 H new ATOM 0 HA CYS A 39 2.963 15.948 8.410 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.491 14.653 6.725 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.786 14.861 5.563 1.00 0.00 H new ATOM 0 HG CYS A 39 2.664 12.775 8.187 1.00 0.00 H new ATOM 413 N THR A 40 5.392 15.765 7.399 1.00 0.00 N ATOM 414 CA THR A 40 6.798 16.063 7.006 1.00 0.00 C ATOM 415 C THR A 40 7.664 14.827 7.255 1.00 0.00 C ATOM 416 O THR A 40 8.816 14.929 7.627 1.00 0.00 O ATOM 417 CB THR A 40 7.326 17.232 7.842 1.00 0.00 C ATOM 418 OG1 THR A 40 6.232 17.942 8.403 1.00 0.00 O ATOM 419 CG2 THR A 40 8.144 18.168 6.951 1.00 0.00 C ATOM 0 H THR A 40 5.282 15.007 8.073 1.00 0.00 H new ATOM 0 HA THR A 40 6.833 16.329 5.949 1.00 0.00 H new ATOM 0 HB THR A 40 7.960 16.851 8.643 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.568 18.690 8.940 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.520 19.000 7.546 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.983 17.621 6.522 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.513 18.551 6.149 1.00 0.00 H new ATOM 427 N LYS A 41 7.119 13.657 7.057 1.00 0.00 N ATOM 428 CA LYS A 41 7.912 12.417 7.288 1.00 0.00 C ATOM 429 C LYS A 41 7.678 11.431 6.141 1.00 0.00 C ATOM 430 O LYS A 41 6.559 11.194 5.731 1.00 0.00 O ATOM 431 CB LYS A 41 7.478 11.775 8.606 1.00 0.00 C ATOM 432 CG LYS A 41 8.696 11.168 9.305 1.00 0.00 C ATOM 433 CD LYS A 41 9.293 12.192 10.272 1.00 0.00 C ATOM 434 CE LYS A 41 8.353 12.378 11.463 1.00 0.00 C ATOM 435 NZ LYS A 41 8.969 11.779 12.681 1.00 0.00 N ATOM 0 H LYS A 41 6.159 13.507 6.745 1.00 0.00 H new ATOM 0 HA LYS A 41 8.971 12.670 7.334 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.011 12.521 9.249 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.731 11.003 8.418 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.407 10.267 9.846 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.441 10.871 8.567 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.271 11.856 10.616 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.444 13.144 9.763 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.159 13.438 11.625 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.392 11.906 11.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.330 11.905 13.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.132 10.764 12.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.875 12.249 12.879 1.00 0.00 H new ATOM 449 N THR A 42 8.726 10.848 5.626 1.00 0.00 N ATOM 450 CA THR A 42 8.568 9.871 4.512 1.00 0.00 C ATOM 451 C THR A 42 8.960 8.479 5.006 1.00 0.00 C ATOM 452 O THR A 42 9.402 8.311 6.124 1.00 0.00 O ATOM 453 CB THR A 42 9.470 10.272 3.345 1.00 0.00 C ATOM 454 OG1 THR A 42 10.816 9.935 3.649 1.00 0.00 O ATOM 455 CG2 THR A 42 9.358 11.778 3.106 1.00 0.00 C ATOM 0 H THR A 42 9.687 11.007 5.930 1.00 0.00 H new ATOM 0 HA THR A 42 7.531 9.863 4.177 1.00 0.00 H new ATOM 0 HB THR A 42 9.159 9.740 2.446 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.394 10.190 2.900 1.00 0.00 H new ATOM 0 HG21 THR A 42 10.001 12.063 2.274 1.00 0.00 H new ATOM 0 HG22 THR A 42 8.325 12.033 2.870 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.668 12.313 4.004 1.00 0.00 H new ATOM 463 N PHE A 43 8.796 7.475 4.188 1.00 0.00 N ATOM 464 CA PHE A 43 9.155 6.097 4.625 1.00 0.00 C ATOM 465 C PHE A 43 9.696 5.298 3.437 1.00 0.00 C ATOM 466 O PHE A 43 9.878 5.822 2.355 1.00 0.00 O ATOM 467 CB PHE A 43 7.912 5.409 5.189 1.00 0.00 C ATOM 468 CG PHE A 43 7.149 6.393 6.044 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.401 7.411 5.440 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.197 6.292 7.439 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.701 8.329 6.232 1.00 0.00 C ATOM 472 CE2 PHE A 43 6.496 7.210 8.231 1.00 0.00 C ATOM 473 CZ PHE A 43 5.748 8.228 7.627 1.00 0.00 C ATOM 0 H PHE A 43 8.430 7.549 3.239 1.00 0.00 H new ATOM 0 HA PHE A 43 9.925 6.149 5.395 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.281 5.048 4.377 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.199 4.540 5.781 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.364 7.488 4.363 1.00 0.00 H new ATOM 0 HD2 PHE A 43 7.774 5.507 7.904 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.125 9.115 5.766 1.00 0.00 H new ATOM 0 HE2 PHE A 43 6.532 7.133 9.308 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.207 8.936 8.238 1.00 0.00 H new ATOM 483 N LYS A 44 9.966 4.035 3.634 1.00 0.00 N ATOM 484 CA LYS A 44 10.505 3.205 2.520 1.00 0.00 C ATOM 485 C LYS A 44 9.913 1.794 2.596 1.00 0.00 C ATOM 486 O LYS A 44 10.144 1.066 3.540 1.00 0.00 O ATOM 487 CB LYS A 44 12.031 3.132 2.645 1.00 0.00 C ATOM 488 CG LYS A 44 12.573 1.993 1.778 1.00 0.00 C ATOM 489 CD LYS A 44 14.090 2.136 1.637 1.00 0.00 C ATOM 490 CE LYS A 44 14.422 2.728 0.267 1.00 0.00 C ATOM 491 NZ LYS A 44 15.879 2.564 -0.005 1.00 0.00 N ATOM 0 H LYS A 44 9.836 3.543 4.518 1.00 0.00 H new ATOM 0 HA LYS A 44 10.236 3.653 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.475 4.078 2.336 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.312 2.973 3.686 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.328 1.031 2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.102 2.014 0.795 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.480 2.778 2.427 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.570 1.164 1.751 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.838 2.230 -0.507 1.00 0.00 H new ATOM 0 HE3 LYS A 44 14.153 3.784 0.240 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.106 2.966 -0.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.427 3.058 0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 16.122 1.553 0.004 1.00 0.00 H new ATOM 505 N ARG A 45 9.156 1.404 1.603 1.00 0.00 N ATOM 506 CA ARG A 45 8.550 0.040 1.605 1.00 0.00 C ATOM 507 C ARG A 45 8.063 -0.310 3.014 1.00 0.00 C ATOM 508 O ARG A 45 8.667 -1.101 3.709 1.00 0.00 O ATOM 509 CB ARG A 45 9.598 -0.984 1.163 1.00 0.00 C ATOM 510 CG ARG A 45 9.075 -1.759 -0.048 1.00 0.00 C ATOM 511 CD ARG A 45 9.330 -3.255 0.153 1.00 0.00 C ATOM 512 NE ARG A 45 8.435 -3.773 1.225 1.00 0.00 N ATOM 513 CZ ARG A 45 8.041 -5.018 1.201 1.00 0.00 C ATOM 514 NH1 ARG A 45 8.795 -5.952 1.713 1.00 0.00 N ATOM 515 NH2 ARG A 45 6.892 -5.327 0.664 1.00 0.00 N ATOM 0 H ARG A 45 8.931 1.974 0.788 1.00 0.00 H new ATOM 0 HA ARG A 45 7.705 0.022 0.916 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.531 -0.480 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.818 -1.671 1.980 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.008 -1.575 -0.177 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.570 -1.414 -0.955 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.150 -3.793 -0.777 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.373 -3.424 0.422 1.00 0.00 H new ATOM 0 HE ARG A 45 8.130 -3.156 1.978 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.693 -5.710 2.132 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.487 -6.924 1.694 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.303 -4.597 0.264 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.583 -6.299 0.645 1.00 0.00 H new ATOM 529 N ARG A 46 6.974 0.270 3.442 1.00 0.00 N ATOM 530 CA ARG A 46 6.459 -0.040 4.805 1.00 0.00 C ATOM 531 C ARG A 46 5.146 0.705 5.046 1.00 0.00 C ATOM 532 O ARG A 46 4.908 1.765 4.501 1.00 0.00 O ATOM 533 CB ARG A 46 7.489 0.397 5.849 1.00 0.00 C ATOM 534 CG ARG A 46 8.067 -0.838 6.543 1.00 0.00 C ATOM 535 CD ARG A 46 9.570 -0.651 6.755 1.00 0.00 C ATOM 536 NE ARG A 46 10.278 -1.923 6.439 1.00 0.00 N ATOM 537 CZ ARG A 46 11.548 -1.905 6.136 1.00 0.00 C ATOM 538 NH1 ARG A 46 12.337 -1.020 6.682 1.00 0.00 N ATOM 539 NH2 ARG A 46 12.028 -2.772 5.287 1.00 0.00 N ATOM 0 H ARG A 46 6.422 0.942 2.909 1.00 0.00 H new ATOM 0 HA ARG A 46 6.284 -1.113 4.887 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.287 0.966 5.372 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.023 1.055 6.583 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.571 -0.995 7.501 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.882 -1.727 5.939 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.941 0.152 6.118 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.769 -0.358 7.786 1.00 0.00 H new ATOM 0 HE ARG A 46 9.771 -2.808 6.459 1.00 0.00 H new ATOM 0 HH11 ARG A 46 11.962 -0.342 7.345 1.00 0.00 H new ATOM 0 HH12 ARG A 46 13.329 -1.006 6.445 1.00 0.00 H new ATOM 0 HH21 ARG A 46 11.411 -3.463 4.860 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.020 -2.758 5.050 1.00 0.00 H new ATOM 553 N TYR A 47 4.293 0.156 5.867 1.00 0.00 N ATOM 554 CA TYR A 47 2.993 0.823 6.158 1.00 0.00 C ATOM 555 C TYR A 47 3.077 1.477 7.534 1.00 0.00 C ATOM 556 O TYR A 47 2.087 1.922 8.083 1.00 0.00 O ATOM 557 CB TYR A 47 1.850 -0.205 6.169 1.00 0.00 C ATOM 558 CG TYR A 47 2.388 -1.594 5.913 1.00 0.00 C ATOM 559 CD1 TYR A 47 3.006 -1.890 4.693 1.00 0.00 C ATOM 560 CD2 TYR A 47 2.272 -2.582 6.898 1.00 0.00 C ATOM 561 CE1 TYR A 47 3.508 -3.175 4.457 1.00 0.00 C ATOM 562 CE2 TYR A 47 2.774 -3.867 6.662 1.00 0.00 C ATOM 563 CZ TYR A 47 3.392 -4.165 5.442 1.00 0.00 C ATOM 564 OH TYR A 47 3.887 -5.432 5.210 1.00 0.00 O ATOM 0 H TYR A 47 4.442 -0.730 6.351 1.00 0.00 H new ATOM 0 HA TYR A 47 2.794 1.567 5.386 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.338 -0.178 7.131 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.113 0.053 5.408 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.096 -1.127 3.934 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.795 -2.353 7.840 1.00 0.00 H new ATOM 0 HE1 TYR A 47 3.985 -3.404 3.515 1.00 0.00 H new ATOM 0 HE2 TYR A 47 2.684 -4.629 7.422 1.00 0.00 H new ATOM 0 HH TYR A 47 3.725 -5.995 5.995 1.00 0.00 H new ATOM 574 N ASN A 48 4.249 1.530 8.104 1.00 0.00 N ATOM 575 CA ASN A 48 4.391 2.144 9.448 1.00 0.00 C ATOM 576 C ASN A 48 3.698 3.502 9.468 1.00 0.00 C ATOM 577 O ASN A 48 3.334 3.998 10.510 1.00 0.00 O ATOM 578 CB ASN A 48 5.875 2.317 9.781 1.00 0.00 C ATOM 579 CG ASN A 48 6.397 1.051 10.458 1.00 0.00 C ATOM 580 OD1 ASN A 48 6.736 1.066 11.625 1.00 0.00 O ATOM 581 ND2 ASN A 48 6.476 -0.056 9.771 1.00 0.00 N ATOM 0 H ASN A 48 5.113 1.174 7.695 1.00 0.00 H new ATOM 0 HA ASN A 48 3.929 1.494 10.191 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.442 2.516 8.871 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.014 3.176 10.437 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.822 -0.907 10.214 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.192 -0.070 8.792 1.00 0.00 H new ATOM 588 N ILE A 49 3.508 4.108 8.326 1.00 0.00 N ATOM 589 CA ILE A 49 2.826 5.434 8.305 1.00 0.00 C ATOM 590 C ILE A 49 1.398 5.260 8.777 1.00 0.00 C ATOM 591 O ILE A 49 0.972 5.905 9.689 1.00 0.00 O ATOM 592 CB ILE A 49 2.798 6.029 6.898 1.00 0.00 C ATOM 593 CG1 ILE A 49 4.018 5.574 6.125 1.00 0.00 C ATOM 594 CG2 ILE A 49 2.801 7.555 6.987 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.655 4.315 5.346 1.00 0.00 C ATOM 0 H ILE A 49 3.792 3.746 7.416 1.00 0.00 H new ATOM 0 HA ILE A 49 3.379 6.109 8.958 1.00 0.00 H new ATOM 0 HB ILE A 49 1.896 5.692 6.386 1.00 0.00 H new ATOM 0 HG12 ILE A 49 4.349 6.358 5.444 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.845 5.373 6.806 1.00 0.00 H new ATOM 0 HG21 ILE A 49 2.781 7.978 5.983 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.922 7.889 7.539 1.00 0.00 H new ATOM 0 HG23 ILE A 49 3.702 7.888 7.503 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.523 3.973 4.783 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.342 3.535 6.040 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.839 4.536 4.657 1.00 0.00 H new ATOM 607 N ARG A 50 0.644 4.398 8.162 1.00 0.00 N ATOM 608 CA ARG A 50 -0.770 4.220 8.605 1.00 0.00 C ATOM 609 C ARG A 50 -0.827 4.272 10.131 1.00 0.00 C ATOM 610 O ARG A 50 -1.796 4.715 10.713 1.00 0.00 O ATOM 611 CB ARG A 50 -1.317 2.882 8.101 1.00 0.00 C ATOM 612 CG ARG A 50 -1.877 3.056 6.688 1.00 0.00 C ATOM 613 CD ARG A 50 -1.175 2.085 5.736 1.00 0.00 C ATOM 614 NE ARG A 50 -1.727 0.715 5.931 1.00 0.00 N ATOM 615 CZ ARG A 50 -2.588 0.230 5.078 1.00 0.00 C ATOM 616 NH1 ARG A 50 -2.235 0.031 3.836 1.00 0.00 N ATOM 617 NH2 ARG A 50 -3.801 -0.057 5.464 1.00 0.00 N ATOM 0 H ARG A 50 0.937 3.813 7.380 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.384 5.020 8.191 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.526 2.132 8.100 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -2.098 2.521 8.771 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.951 2.871 6.686 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -1.730 4.082 6.351 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.318 2.403 4.703 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -0.101 2.087 5.924 1.00 0.00 H new ATOM 0 HE ARG A 50 -1.432 0.156 6.731 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.287 0.255 3.533 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.907 -0.348 3.169 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -4.078 0.098 6.434 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.472 -0.436 4.796 1.00 0.00 H new ATOM 631 N SER A 51 0.228 3.872 10.780 1.00 0.00 N ATOM 632 CA SER A 51 0.253 3.953 12.261 1.00 0.00 C ATOM 633 C SER A 51 0.621 5.387 12.635 1.00 0.00 C ATOM 634 O SER A 51 -0.004 6.012 13.468 1.00 0.00 O ATOM 635 CB SER A 51 1.306 2.986 12.796 1.00 0.00 C ATOM 636 OG SER A 51 1.021 2.680 14.155 1.00 0.00 O ATOM 0 H SER A 51 1.071 3.494 10.349 1.00 0.00 H new ATOM 0 HA SER A 51 -0.714 3.687 12.687 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.313 2.073 12.200 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.298 3.429 12.712 1.00 0.00 H new ATOM 0 HG SER A 51 1.696 2.058 14.499 1.00 0.00 H new ATOM 642 N HIS A 52 1.625 5.913 11.994 1.00 0.00 N ATOM 643 CA HIS A 52 2.050 7.311 12.257 1.00 0.00 C ATOM 644 C HIS A 52 0.889 8.251 11.911 1.00 0.00 C ATOM 645 O HIS A 52 0.448 9.032 12.730 1.00 0.00 O ATOM 646 CB HIS A 52 3.309 7.617 11.403 1.00 0.00 C ATOM 647 CG HIS A 52 3.171 8.934 10.679 1.00 0.00 C ATOM 648 ND1 HIS A 52 3.724 10.104 11.173 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.483 9.293 9.542 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.350 11.105 10.357 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.589 10.664 9.351 1.00 0.00 N ATOM 0 H HIS A 52 2.176 5.424 11.289 1.00 0.00 H new ATOM 0 HA HIS A 52 2.306 7.456 13.307 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.190 7.643 12.045 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.465 6.816 10.680 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.309 10.190 12.004 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.944 8.613 8.898 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.630 12.139 10.497 1.00 0.00 H new ATOM 659 N ILE A 53 0.391 8.190 10.707 1.00 0.00 N ATOM 660 CA ILE A 53 -0.731 9.088 10.342 1.00 0.00 C ATOM 661 C ILE A 53 -1.861 8.904 11.346 1.00 0.00 C ATOM 662 O ILE A 53 -2.439 9.856 11.812 1.00 0.00 O ATOM 663 CB ILE A 53 -1.265 8.784 8.931 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.810 7.408 8.444 1.00 0.00 C ATOM 665 CG2 ILE A 53 -0.756 9.837 7.955 1.00 0.00 C ATOM 666 CD1 ILE A 53 -1.436 7.135 7.078 1.00 0.00 C ATOM 0 H ILE A 53 0.711 7.563 9.969 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.362 10.114 10.355 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.354 8.796 8.978 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.277 7.373 8.374 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.108 6.638 9.156 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.135 9.621 6.956 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -1.102 10.822 8.269 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.334 9.823 7.941 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -1.118 6.155 6.721 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.522 7.154 7.165 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.115 7.900 6.371 1.00 0.00 H new ATOM 678 N GLN A 54 -2.183 7.687 11.680 1.00 0.00 N ATOM 679 CA GLN A 54 -3.294 7.453 12.642 1.00 0.00 C ATOM 680 C GLN A 54 -3.174 8.389 13.836 1.00 0.00 C ATOM 681 O GLN A 54 -4.165 8.840 14.374 1.00 0.00 O ATOM 682 CB GLN A 54 -3.265 6.001 13.121 1.00 0.00 C ATOM 683 CG GLN A 54 -4.649 5.376 12.936 1.00 0.00 C ATOM 684 CD GLN A 54 -4.785 4.843 11.509 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.515 3.902 11.267 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.109 5.406 10.544 1.00 0.00 N ATOM 0 H GLN A 54 -1.726 6.845 11.329 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.239 7.651 12.137 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.521 5.436 12.559 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.972 5.959 14.170 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.792 4.567 13.652 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.423 6.117 13.133 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.496 6.196 10.744 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.194 5.056 9.590 1.00 0.00 H new ATOM 695 N THR A 55 -1.987 8.690 14.268 1.00 0.00 N ATOM 696 CA THR A 55 -1.872 9.599 15.436 1.00 0.00 C ATOM 697 C THR A 55 -1.998 11.046 14.973 1.00 0.00 C ATOM 698 O THR A 55 -2.544 11.880 15.669 1.00 0.00 O ATOM 699 CB THR A 55 -0.535 9.375 16.155 1.00 0.00 C ATOM 700 OG1 THR A 55 -0.631 9.866 17.484 1.00 0.00 O ATOM 701 CG2 THR A 55 0.591 10.107 15.422 1.00 0.00 C ATOM 0 H THR A 55 -1.108 8.355 13.874 1.00 0.00 H new ATOM 0 HA THR A 55 -2.676 9.383 16.139 1.00 0.00 H new ATOM 0 HB THR A 55 -0.312 8.308 16.168 1.00 0.00 H new ATOM 0 HG1 THR A 55 0.221 9.724 17.948 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.534 9.939 15.943 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.668 9.729 14.403 1.00 0.00 H new ATOM 0 HG23 THR A 55 0.375 11.175 15.397 1.00 0.00 H new ATOM 709 N HIS A 56 -1.518 11.361 13.806 1.00 0.00 N ATOM 710 CA HIS A 56 -1.642 12.749 13.330 1.00 0.00 C ATOM 711 C HIS A 56 -2.759 12.822 12.290 1.00 0.00 C ATOM 712 O HIS A 56 -2.851 13.747 11.508 1.00 0.00 O ATOM 713 CB HIS A 56 -0.280 13.228 12.817 1.00 0.00 C ATOM 714 CG HIS A 56 -0.146 13.215 11.315 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.656 14.228 10.516 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.614 12.434 10.485 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.165 14.044 9.271 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.617 12.962 9.200 1.00 0.00 N ATOM 0 H HIS A 56 -1.049 10.717 13.169 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.924 13.427 14.136 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.104 14.242 13.177 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.499 12.598 13.246 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.285 14.974 10.814 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.135 11.537 10.786 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.378 14.693 8.434 1.00 0.00 H new ATOM 726 N LEU A 57 -3.646 11.852 12.331 1.00 0.00 N ATOM 727 CA LEU A 57 -4.814 11.838 11.413 1.00 0.00 C ATOM 728 C LEU A 57 -6.085 11.816 12.266 1.00 0.00 C ATOM 729 O LEU A 57 -7.121 12.307 11.864 1.00 0.00 O ATOM 730 CB LEU A 57 -4.795 10.590 10.520 1.00 0.00 C ATOM 731 CG LEU A 57 -4.078 10.893 9.199 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.040 11.614 8.256 1.00 0.00 C ATOM 733 CD2 LEU A 57 -2.855 11.778 9.458 1.00 0.00 C ATOM 0 H LEU A 57 -3.602 11.062 12.974 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.780 12.720 10.773 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -4.291 9.773 11.036 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.815 10.261 10.321 1.00 0.00 H new ATOM 0 HG LEU A 57 -3.750 9.958 8.745 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -4.533 11.831 7.316 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.905 10.980 8.064 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.369 12.547 8.715 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.352 11.988 8.514 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.174 12.714 9.916 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.168 11.262 10.129 1.00 0.00 H new