USER MOD reduce.3.24.130724 H: found=0, std=0, add=331, rem=0, adj=12 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 15:sc= -3.67! USER MOD Set 1.2: A 39 CYS SG : rot 101:sc= -0.791 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -8.26! C(o=-19!,f=-17!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -6.24! C(o=-19!,f=-15!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 -127:sc= -0.862 (180deg=-2.41!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= -1.16 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.549 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= -2.51 K(o=-2.5,f=-7!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -8.1! K(o=-8.1!,f=-2.3) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0596 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.930 7.951 6.346 1.00 0.00 N ATOM 93 CA ILE A 20 -5.595 7.290 6.384 1.00 0.00 C ATOM 94 C ILE A 20 -5.182 6.905 4.970 1.00 0.00 C ATOM 95 O ILE A 20 -4.180 7.358 4.454 1.00 0.00 O ATOM 96 CB ILE A 20 -5.678 6.029 7.250 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.295 6.372 8.610 1.00 0.00 C ATOM 98 CG2 ILE A 20 -4.275 5.459 7.453 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.767 7.722 9.097 1.00 0.00 C ATOM 0 HA ILE A 20 -4.859 7.975 6.805 1.00 0.00 H new ATOM 0 HB ILE A 20 -6.303 5.289 6.750 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.381 6.405 8.528 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.054 5.595 9.335 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -4.332 4.562 8.069 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.841 5.208 6.485 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.649 6.201 7.950 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.210 7.959 10.064 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.683 7.674 9.197 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.031 8.497 8.378 1.00 0.00 H new ATOM 111 N ASP A 21 -5.951 6.067 4.344 1.00 0.00 N ATOM 112 CA ASP A 21 -5.620 5.639 2.957 1.00 0.00 C ATOM 113 C ASP A 21 -5.745 6.835 2.012 1.00 0.00 C ATOM 114 O ASP A 21 -5.354 6.775 0.863 1.00 0.00 O ATOM 115 CB ASP A 21 -6.585 4.537 2.517 1.00 0.00 C ATOM 116 CG ASP A 21 -5.903 3.176 2.658 1.00 0.00 C ATOM 117 OD1 ASP A 21 -4.775 3.145 3.123 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.520 2.186 2.299 1.00 0.00 O ATOM 0 H ASP A 21 -6.800 5.656 4.733 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.599 5.258 2.929 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.490 4.567 3.124 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.890 4.697 1.483 1.00 0.00 H new ATOM 123 N LYS A 22 -6.289 7.923 2.486 1.00 0.00 N ATOM 124 CA LYS A 22 -6.441 9.123 1.615 1.00 0.00 C ATOM 125 C LYS A 22 -5.232 10.044 1.799 1.00 0.00 C ATOM 126 O LYS A 22 -5.227 11.173 1.350 1.00 0.00 O ATOM 127 CB LYS A 22 -7.717 9.874 2.000 1.00 0.00 C ATOM 128 CG LYS A 22 -8.448 10.324 0.735 1.00 0.00 C ATOM 129 CD LYS A 22 -9.213 11.617 1.020 1.00 0.00 C ATOM 130 CE LYS A 22 -8.811 12.684 0.001 1.00 0.00 C ATOM 131 NZ LYS A 22 -9.716 13.860 0.127 1.00 0.00 N ATOM 0 H LYS A 22 -6.635 8.033 3.439 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.504 8.810 0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.364 9.231 2.597 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.470 10.738 2.617 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.734 10.482 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.137 9.547 0.404 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.287 11.436 0.968 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.997 11.964 2.030 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.777 12.988 0.166 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.866 12.276 -1.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.442 14.585 -0.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.697 13.564 -0.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -9.642 14.254 1.087 1.00 0.00 H new ATOM 145 N TYR A 23 -4.209 9.573 2.459 1.00 0.00 N ATOM 146 CA TYR A 23 -3.006 10.425 2.670 1.00 0.00 C ATOM 147 C TYR A 23 -1.762 9.538 2.775 1.00 0.00 C ATOM 148 O TYR A 23 -0.793 9.885 3.421 1.00 0.00 O ATOM 149 CB TYR A 23 -3.170 11.229 3.961 1.00 0.00 C ATOM 150 CG TYR A 23 -4.058 12.422 3.701 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.717 13.345 2.705 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.222 12.607 4.458 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.538 14.452 2.465 1.00 0.00 C ATOM 154 CE2 TYR A 23 -6.045 13.715 4.216 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.703 14.638 3.220 1.00 0.00 C ATOM 156 OH TYR A 23 -6.512 15.730 2.983 1.00 0.00 O ATOM 0 H TYR A 23 -4.155 8.637 2.860 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.894 11.108 1.828 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.604 10.602 4.740 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.196 11.559 4.323 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.819 13.202 2.122 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.485 11.896 5.228 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.273 15.164 1.697 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.944 13.857 4.798 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.279 15.708 3.593 1.00 0.00 H new ATOM 166 N VAL A 24 -1.781 8.396 2.143 1.00 0.00 N ATOM 167 CA VAL A 24 -0.600 7.490 2.205 1.00 0.00 C ATOM 168 C VAL A 24 -0.087 7.230 0.787 1.00 0.00 C ATOM 169 O VAL A 24 -0.852 6.991 -0.126 1.00 0.00 O ATOM 170 CB VAL A 24 -1.010 6.165 2.855 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.842 5.342 1.870 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.245 5.379 3.242 1.00 0.00 C ATOM 0 H VAL A 24 -2.563 8.052 1.587 1.00 0.00 H new ATOM 0 HA VAL A 24 0.189 7.954 2.797 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.604 6.369 3.746 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -2.132 4.400 2.336 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.737 5.900 1.594 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.252 5.138 0.977 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -0.045 4.436 3.705 1.00 0.00 H new ATOM 0 HG22 VAL A 24 0.838 5.178 2.350 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.837 5.962 3.947 1.00 0.00 H new ATOM 182 N LYS A 25 1.203 7.277 0.593 1.00 0.00 N ATOM 183 CA LYS A 25 1.756 7.034 -0.769 1.00 0.00 C ATOM 184 C LYS A 25 2.744 5.868 -0.723 1.00 0.00 C ATOM 185 O LYS A 25 3.805 5.962 -0.139 1.00 0.00 O ATOM 186 CB LYS A 25 2.474 8.292 -1.259 1.00 0.00 C ATOM 187 CG LYS A 25 3.120 8.015 -2.617 1.00 0.00 C ATOM 188 CD LYS A 25 2.380 8.800 -3.703 1.00 0.00 C ATOM 189 CE LYS A 25 3.389 9.352 -4.709 1.00 0.00 C ATOM 190 NZ LYS A 25 3.210 8.667 -6.019 1.00 0.00 N ATOM 0 H LYS A 25 1.895 7.472 1.316 1.00 0.00 H new ATOM 0 HA LYS A 25 0.942 6.790 -1.451 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.767 9.118 -1.342 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.234 8.594 -0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.171 8.303 -2.597 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.086 6.948 -2.837 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.662 8.154 -4.209 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.813 9.616 -3.255 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.250 10.427 -4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.404 9.200 -4.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.897 9.043 -6.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.363 7.645 -5.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.245 8.834 -6.369 1.00 0.00 H new ATOM 204 N GLU A 26 2.408 4.768 -1.341 1.00 0.00 N ATOM 205 CA GLU A 26 3.332 3.598 -1.336 1.00 0.00 C ATOM 206 C GLU A 26 4.107 3.567 -2.655 1.00 0.00 C ATOM 207 O GLU A 26 3.680 2.973 -3.624 1.00 0.00 O ATOM 208 CB GLU A 26 2.524 2.307 -1.190 1.00 0.00 C ATOM 209 CG GLU A 26 1.340 2.550 -0.251 1.00 0.00 C ATOM 210 CD GLU A 26 1.112 1.309 0.614 1.00 0.00 C ATOM 211 OE1 GLU A 26 1.836 0.344 0.432 1.00 0.00 O ATOM 212 OE2 GLU A 26 0.218 1.345 1.443 1.00 0.00 O ATOM 0 H GLU A 26 1.534 4.629 -1.849 1.00 0.00 H new ATOM 0 HA GLU A 26 4.027 3.684 -0.501 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.167 1.977 -2.165 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.157 1.512 -0.796 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.535 3.416 0.381 1.00 0.00 H new ATOM 0 HG3 GLU A 26 0.443 2.773 -0.829 1.00 0.00 H new ATOM 219 N MET A 27 5.243 4.208 -2.701 1.00 0.00 N ATOM 220 CA MET A 27 6.041 4.220 -3.959 1.00 0.00 C ATOM 221 C MET A 27 6.476 2.790 -4.307 1.00 0.00 C ATOM 222 O MET A 27 6.969 2.070 -3.457 1.00 0.00 O ATOM 223 CB MET A 27 7.278 5.097 -3.765 1.00 0.00 C ATOM 224 CG MET A 27 7.420 6.050 -4.952 1.00 0.00 C ATOM 225 SD MET A 27 8.697 7.281 -4.590 1.00 0.00 S ATOM 226 CE MET A 27 7.804 8.154 -3.280 1.00 0.00 C ATOM 0 H MET A 27 5.653 4.724 -1.922 1.00 0.00 H new ATOM 0 HA MET A 27 5.433 4.619 -4.771 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.193 5.664 -2.838 1.00 0.00 H new ATOM 0 HB3 MET A 27 8.168 4.474 -3.677 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.683 5.492 -5.851 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.469 6.545 -5.150 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.775 9.220 -3.507 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.786 7.769 -3.215 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.312 8.000 -2.328 1.00 0.00 H new ATOM 236 N PRO A 28 6.287 2.419 -5.551 1.00 0.00 N ATOM 237 CA PRO A 28 6.650 1.076 -6.036 1.00 0.00 C ATOM 238 C PRO A 28 8.168 0.954 -6.141 1.00 0.00 C ATOM 239 O PRO A 28 8.707 -0.123 -6.312 1.00 0.00 O ATOM 240 CB PRO A 28 5.977 0.987 -7.408 1.00 0.00 C ATOM 241 CG PRO A 28 5.740 2.444 -7.868 1.00 0.00 C ATOM 242 CD PRO A 28 5.719 3.303 -6.591 1.00 0.00 C ATOM 0 HA PRO A 28 6.329 0.271 -5.374 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.609 0.453 -8.118 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.036 0.441 -7.345 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.530 2.772 -8.544 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.799 2.532 -8.411 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.312 4.210 -6.711 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.706 3.616 -6.338 1.00 0.00 H new ATOM 250 N ASP A 29 8.864 2.049 -6.018 1.00 0.00 N ATOM 251 CA ASP A 29 10.345 1.999 -6.086 1.00 0.00 C ATOM 252 C ASP A 29 10.889 1.768 -4.676 1.00 0.00 C ATOM 253 O ASP A 29 12.053 1.986 -4.411 1.00 0.00 O ATOM 254 CB ASP A 29 10.882 3.322 -6.637 1.00 0.00 C ATOM 255 CG ASP A 29 10.721 4.418 -5.582 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.592 4.702 -5.218 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.730 4.956 -5.156 1.00 0.00 O ATOM 0 H ASP A 29 8.467 2.977 -5.873 1.00 0.00 H new ATOM 0 HA ASP A 29 10.661 1.190 -6.745 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.932 3.215 -6.908 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.344 3.595 -7.545 1.00 0.00 H new ATOM 262 N LYS A 30 10.042 1.336 -3.772 1.00 0.00 N ATOM 263 CA LYS A 30 10.469 1.085 -2.370 1.00 0.00 C ATOM 264 C LYS A 30 10.558 2.416 -1.628 1.00 0.00 C ATOM 265 O LYS A 30 11.585 2.770 -1.083 1.00 0.00 O ATOM 266 CB LYS A 30 11.825 0.387 -2.357 1.00 0.00 C ATOM 267 CG LYS A 30 11.778 -0.845 -3.264 1.00 0.00 C ATOM 268 CD LYS A 30 13.156 -1.072 -3.889 1.00 0.00 C ATOM 269 CE LYS A 30 13.431 -2.574 -3.985 1.00 0.00 C ATOM 270 NZ LYS A 30 14.731 -2.797 -4.679 1.00 0.00 N ATOM 0 H LYS A 30 9.057 1.145 -3.956 1.00 0.00 H new ATOM 0 HA LYS A 30 9.741 0.442 -1.876 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.601 1.072 -2.698 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.084 0.092 -1.340 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.479 -1.722 -2.689 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.031 -0.706 -4.045 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.197 -0.620 -4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.925 -0.588 -3.286 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.458 -3.014 -2.988 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.626 -3.068 -4.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.919 -3.818 -4.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.688 -2.391 -5.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 15.494 -2.338 -4.142 1.00 0.00 H new ATOM 284 N THR A 31 9.484 3.157 -1.601 1.00 0.00 N ATOM 285 CA THR A 31 9.498 4.465 -0.895 1.00 0.00 C ATOM 286 C THR A 31 8.118 4.733 -0.288 1.00 0.00 C ATOM 287 O THR A 31 7.198 3.955 -0.442 1.00 0.00 O ATOM 288 CB THR A 31 9.848 5.574 -1.884 1.00 0.00 C ATOM 289 OG1 THR A 31 10.732 5.065 -2.872 1.00 0.00 O ATOM 290 CG2 THR A 31 10.520 6.731 -1.142 1.00 0.00 C ATOM 0 H THR A 31 8.596 2.910 -2.039 1.00 0.00 H new ATOM 0 HA THR A 31 10.244 4.441 -0.100 1.00 0.00 H new ATOM 0 HB THR A 31 8.937 5.934 -2.362 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.954 5.775 -3.509 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.769 7.522 -1.850 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.840 7.122 -0.386 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.431 6.375 -0.661 1.00 0.00 H new ATOM 298 N PHE A 32 7.970 5.829 0.405 1.00 0.00 N ATOM 299 CA PHE A 32 6.652 6.150 1.027 1.00 0.00 C ATOM 300 C PHE A 32 6.508 7.666 1.154 1.00 0.00 C ATOM 301 O PHE A 32 7.480 8.382 1.296 1.00 0.00 O ATOM 302 CB PHE A 32 6.574 5.516 2.418 1.00 0.00 C ATOM 303 CG PHE A 32 5.663 4.313 2.377 1.00 0.00 C ATOM 304 CD1 PHE A 32 6.159 3.072 1.960 1.00 0.00 C ATOM 305 CD2 PHE A 32 4.322 4.440 2.758 1.00 0.00 C ATOM 306 CE1 PHE A 32 5.311 1.958 1.924 1.00 0.00 C ATOM 307 CE2 PHE A 32 3.476 3.326 2.722 1.00 0.00 C ATOM 308 CZ PHE A 32 3.971 2.085 2.305 1.00 0.00 C ATOM 0 H PHE A 32 8.705 6.517 0.568 1.00 0.00 H new ATOM 0 HA PHE A 32 5.850 5.756 0.402 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.569 5.220 2.750 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.201 6.243 3.139 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.194 2.974 1.667 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.940 5.398 3.080 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.692 1.000 1.602 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.441 3.424 3.016 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.318 1.225 2.277 1.00 0.00 H new ATOM 318 N GLU A 33 5.303 8.164 1.105 1.00 0.00 N ATOM 319 CA GLU A 33 5.103 9.635 1.224 1.00 0.00 C ATOM 320 C GLU A 33 3.720 9.926 1.810 1.00 0.00 C ATOM 321 O GLU A 33 2.704 9.616 1.219 1.00 0.00 O ATOM 322 CB GLU A 33 5.214 10.280 -0.161 1.00 0.00 C ATOM 323 CG GLU A 33 5.558 11.763 -0.009 1.00 0.00 C ATOM 324 CD GLU A 33 4.796 12.575 -1.057 1.00 0.00 C ATOM 325 OE1 GLU A 33 3.621 12.308 -1.246 1.00 0.00 O ATOM 326 OE2 GLU A 33 5.400 13.450 -1.655 1.00 0.00 O ATOM 0 H GLU A 33 4.450 7.617 0.988 1.00 0.00 H new ATOM 0 HA GLU A 33 5.867 10.048 1.883 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.982 9.776 -0.748 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.275 10.168 -0.702 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.298 12.107 0.992 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.631 11.912 -0.128 1.00 0.00 H new ATOM 333 N CYS A 34 3.678 10.528 2.967 1.00 0.00 N ATOM 334 CA CYS A 34 2.367 10.859 3.595 1.00 0.00 C ATOM 335 C CYS A 34 1.785 12.084 2.883 1.00 0.00 C ATOM 336 O CYS A 34 2.305 13.178 2.982 1.00 0.00 O ATOM 337 CB CYS A 34 2.594 11.167 5.076 1.00 0.00 C ATOM 338 SG CYS A 34 1.012 11.303 5.943 1.00 0.00 S ATOM 0 H CYS A 34 4.498 10.806 3.506 1.00 0.00 H new ATOM 0 HA CYS A 34 1.672 10.024 3.507 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.197 10.380 5.529 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.153 12.097 5.179 1.00 0.00 H new ATOM 0 HG CYS A 34 0.068 10.800 5.204 1.00 0.00 H new ATOM 343 N LEU A 35 0.726 11.903 2.141 1.00 0.00 N ATOM 344 CA LEU A 35 0.129 13.048 1.393 1.00 0.00 C ATOM 345 C LEU A 35 -0.634 13.983 2.336 1.00 0.00 C ATOM 346 O LEU A 35 -1.215 14.960 1.904 1.00 0.00 O ATOM 347 CB LEU A 35 -0.832 12.511 0.331 1.00 0.00 C ATOM 348 CG LEU A 35 -0.162 11.370 -0.435 1.00 0.00 C ATOM 349 CD1 LEU A 35 -1.170 10.241 -0.653 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.329 11.884 -1.791 1.00 0.00 C ATOM 0 H LEU A 35 0.247 11.010 2.020 1.00 0.00 H new ATOM 0 HA LEU A 35 0.935 13.612 0.924 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.750 12.158 0.801 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.113 13.309 -0.357 1.00 0.00 H new ATOM 0 HG LEU A 35 0.685 10.995 0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.693 9.427 -1.199 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -1.520 9.874 0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -2.017 10.616 -1.228 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.807 11.071 -2.337 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.518 12.259 -2.366 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.048 12.689 -1.636 1.00 0.00 H new ATOM 362 N PHE A 36 -0.649 13.712 3.611 1.00 0.00 N ATOM 363 CA PHE A 36 -1.391 14.615 4.537 1.00 0.00 C ATOM 364 C PHE A 36 -0.834 16.036 4.405 1.00 0.00 C ATOM 365 O PHE A 36 0.363 16.219 4.293 1.00 0.00 O ATOM 366 CB PHE A 36 -1.223 14.140 5.980 1.00 0.00 C ATOM 367 CG PHE A 36 -2.044 15.018 6.895 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.591 16.301 7.232 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.259 14.549 7.408 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.354 17.111 8.082 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.021 15.362 8.257 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.568 16.641 8.595 1.00 0.00 C ATOM 0 H PHE A 36 -0.186 12.915 4.049 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.450 14.603 4.279 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.541 13.102 6.072 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.172 14.178 6.267 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.654 16.665 6.836 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.609 13.561 7.149 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.005 18.099 8.342 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.959 15.001 8.651 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.155 17.266 9.252 1.00 0.00 H new ATOM 382 N PRO A 37 -1.716 17.004 4.423 1.00 0.00 N ATOM 383 CA PRO A 37 -1.330 18.418 4.306 1.00 0.00 C ATOM 384 C PRO A 37 -0.740 18.913 5.622 1.00 0.00 C ATOM 385 O PRO A 37 -1.430 19.079 6.606 1.00 0.00 O ATOM 386 CB PRO A 37 -2.647 19.129 3.980 1.00 0.00 C ATOM 387 CG PRO A 37 -3.778 18.195 4.476 1.00 0.00 C ATOM 388 CD PRO A 37 -3.170 16.782 4.568 1.00 0.00 C ATOM 0 HA PRO A 37 -0.567 18.597 3.549 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.698 20.099 4.475 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.735 19.312 2.909 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.152 18.520 5.447 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.623 18.210 3.788 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.408 16.307 5.520 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.554 16.131 3.783 1.00 0.00 H new ATOM 396 N GLY A 38 0.542 19.132 5.645 1.00 0.00 N ATOM 397 CA GLY A 38 1.200 19.595 6.893 1.00 0.00 C ATOM 398 C GLY A 38 2.214 18.538 7.319 1.00 0.00 C ATOM 399 O GLY A 38 3.115 18.798 8.093 1.00 0.00 O ATOM 0 H GLY A 38 1.166 19.009 4.847 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.695 20.552 6.729 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.460 19.750 7.678 1.00 0.00 H new ATOM 403 N CYS A 39 2.077 17.341 6.811 1.00 0.00 N ATOM 404 CA CYS A 39 3.037 16.263 7.180 1.00 0.00 C ATOM 405 C CYS A 39 4.431 16.627 6.663 1.00 0.00 C ATOM 406 O CYS A 39 4.591 17.531 5.867 1.00 0.00 O ATOM 407 CB CYS A 39 2.594 14.946 6.547 1.00 0.00 C ATOM 408 SG CYS A 39 3.421 13.568 7.379 1.00 0.00 S ATOM 0 H CYS A 39 1.343 17.065 6.158 1.00 0.00 H new ATOM 0 HA CYS A 39 3.063 16.156 8.264 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.512 14.837 6.628 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.836 14.941 5.484 1.00 0.00 H new ATOM 0 HG CYS A 39 2.603 13.019 8.227 1.00 0.00 H new ATOM 413 N THR A 40 5.440 15.928 7.103 1.00 0.00 N ATOM 414 CA THR A 40 6.821 16.231 6.630 1.00 0.00 C ATOM 415 C THR A 40 7.716 15.012 6.859 1.00 0.00 C ATOM 416 O THR A 40 8.919 15.128 6.981 1.00 0.00 O ATOM 417 CB THR A 40 7.377 17.427 7.406 1.00 0.00 C ATOM 418 OG1 THR A 40 6.307 18.139 8.010 1.00 0.00 O ATOM 419 CG2 THR A 40 8.132 18.351 6.448 1.00 0.00 C ATOM 0 H THR A 40 5.369 15.160 7.770 1.00 0.00 H new ATOM 0 HA THR A 40 6.797 16.470 5.567 1.00 0.00 H new ATOM 0 HB THR A 40 8.058 17.073 8.180 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.663 18.904 8.508 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.528 19.203 7.001 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.954 17.804 5.987 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.452 18.705 5.673 1.00 0.00 H new ATOM 427 N LYS A 41 7.140 13.842 6.918 1.00 0.00 N ATOM 428 CA LYS A 41 7.960 12.618 7.139 1.00 0.00 C ATOM 429 C LYS A 41 7.750 11.642 5.978 1.00 0.00 C ATOM 430 O LYS A 41 6.661 11.508 5.458 1.00 0.00 O ATOM 431 CB LYS A 41 7.533 11.949 8.448 1.00 0.00 C ATOM 432 CG LYS A 41 8.760 11.743 9.341 1.00 0.00 C ATOM 433 CD LYS A 41 8.338 11.804 10.810 1.00 0.00 C ATOM 434 CE LYS A 41 7.260 10.753 11.077 1.00 0.00 C ATOM 435 NZ LYS A 41 7.719 9.836 12.158 1.00 0.00 N ATOM 0 H LYS A 41 6.137 13.681 6.823 1.00 0.00 H new ATOM 0 HA LYS A 41 9.013 12.893 7.195 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.796 12.567 8.961 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.056 10.991 8.240 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.223 10.780 9.124 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.507 12.510 9.134 1.00 0.00 H new ATOM 0 HD2 LYS A 41 9.200 11.628 11.454 1.00 0.00 H new ATOM 0 HD3 LYS A 41 7.959 12.798 11.049 1.00 0.00 H new ATOM 0 HE2 LYS A 41 6.328 11.238 11.368 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.055 10.187 10.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 6.987 9.121 12.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 8.598 9.364 11.863 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 7.893 10.382 13.026 1.00 0.00 H new ATOM 449 N THR A 42 8.785 10.958 5.574 1.00 0.00 N ATOM 450 CA THR A 42 8.646 9.986 4.451 1.00 0.00 C ATOM 451 C THR A 42 9.225 8.637 4.878 1.00 0.00 C ATOM 452 O THR A 42 9.859 8.523 5.908 1.00 0.00 O ATOM 453 CB THR A 42 9.403 10.503 3.227 1.00 0.00 C ATOM 454 OG1 THR A 42 10.774 10.145 3.334 1.00 0.00 O ATOM 455 CG2 THR A 42 9.274 12.025 3.147 1.00 0.00 C ATOM 0 H THR A 42 9.721 11.030 5.972 1.00 0.00 H new ATOM 0 HA THR A 42 7.592 9.869 4.198 1.00 0.00 H new ATOM 0 HB THR A 42 8.981 10.059 2.325 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.260 10.474 2.549 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.814 12.391 2.274 1.00 0.00 H new ATOM 0 HG22 THR A 42 8.222 12.297 3.063 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.694 12.474 4.047 1.00 0.00 H new ATOM 463 N PHE A 43 9.010 7.610 4.101 1.00 0.00 N ATOM 464 CA PHE A 43 9.551 6.272 4.478 1.00 0.00 C ATOM 465 C PHE A 43 9.823 5.449 3.218 1.00 0.00 C ATOM 466 O PHE A 43 10.089 5.984 2.160 1.00 0.00 O ATOM 467 CB PHE A 43 8.529 5.542 5.353 1.00 0.00 C ATOM 468 CG PHE A 43 7.812 6.543 6.229 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.806 7.352 5.689 1.00 0.00 C ATOM 470 CD2 PHE A 43 8.158 6.664 7.581 1.00 0.00 C ATOM 471 CE1 PHE A 43 6.144 8.281 6.500 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.495 7.593 8.392 1.00 0.00 C ATOM 473 CZ PHE A 43 6.489 8.402 7.852 1.00 0.00 C ATOM 0 H PHE A 43 8.486 7.638 3.226 1.00 0.00 H new ATOM 0 HA PHE A 43 10.482 6.401 5.030 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.812 5.010 4.727 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.029 4.795 5.970 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.540 7.260 4.646 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.936 6.041 7.998 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.367 8.905 6.083 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.760 7.685 9.435 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.979 9.119 8.478 1.00 0.00 H new ATOM 483 N LYS A 44 9.758 4.148 3.322 1.00 0.00 N ATOM 484 CA LYS A 44 10.011 3.291 2.129 1.00 0.00 C ATOM 485 C LYS A 44 9.679 1.835 2.462 1.00 0.00 C ATOM 486 O LYS A 44 10.190 1.273 3.410 1.00 0.00 O ATOM 487 CB LYS A 44 11.483 3.399 1.724 1.00 0.00 C ATOM 488 CG LYS A 44 12.367 3.266 2.965 1.00 0.00 C ATOM 489 CD LYS A 44 13.594 2.418 2.629 1.00 0.00 C ATOM 490 CE LYS A 44 14.795 3.331 2.379 1.00 0.00 C ATOM 491 NZ LYS A 44 14.697 3.922 1.014 1.00 0.00 N ATOM 0 H LYS A 44 9.541 3.643 4.181 1.00 0.00 H new ATOM 0 HA LYS A 44 9.382 3.626 1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.731 2.620 1.003 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.667 4.356 1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.677 4.252 3.311 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.805 2.805 3.777 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.810 1.732 3.448 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.397 1.809 1.747 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.825 4.122 3.128 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.722 2.765 2.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.514 4.543 0.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 14.688 3.160 0.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 13.820 4.476 0.938 1.00 0.00 H new ATOM 505 N ARG A 45 8.827 1.222 1.685 1.00 0.00 N ATOM 506 CA ARG A 45 8.457 -0.197 1.949 1.00 0.00 C ATOM 507 C ARG A 45 8.255 -0.408 3.451 1.00 0.00 C ATOM 508 O ARG A 45 8.808 -1.315 4.039 1.00 0.00 O ATOM 509 CB ARG A 45 9.576 -1.116 1.453 1.00 0.00 C ATOM 510 CG ARG A 45 9.133 -2.574 1.579 1.00 0.00 C ATOM 511 CD ARG A 45 10.131 -3.475 0.849 1.00 0.00 C ATOM 512 NE ARG A 45 11.492 -3.275 1.422 1.00 0.00 N ATOM 513 CZ ARG A 45 12.541 -3.337 0.647 1.00 0.00 C ATOM 514 NH1 ARG A 45 12.676 -2.493 -0.338 1.00 0.00 N ATOM 515 NH2 ARG A 45 13.454 -4.246 0.858 1.00 0.00 N ATOM 0 H ARG A 45 8.370 1.645 0.877 1.00 0.00 H new ATOM 0 HA ARG A 45 7.531 -0.431 1.424 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.816 -0.886 0.415 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.483 -0.949 2.034 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.072 -2.857 2.630 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.136 -2.700 1.157 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.834 -4.519 0.946 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.135 -3.243 -0.216 1.00 0.00 H new ATOM 0 HE ARG A 45 11.604 -3.090 2.419 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.962 -1.784 -0.503 1.00 0.00 H new ATOM 0 HH12 ARG A 45 13.496 -2.542 -0.943 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.347 -4.907 1.628 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.274 -4.295 0.253 1.00 0.00 H new ATOM 529 N ARG A 46 7.470 0.426 4.077 1.00 0.00 N ATOM 530 CA ARG A 46 7.239 0.268 5.541 1.00 0.00 C ATOM 531 C ARG A 46 5.796 0.651 5.878 1.00 0.00 C ATOM 532 O ARG A 46 5.202 1.499 5.243 1.00 0.00 O ATOM 533 CB ARG A 46 8.201 1.178 6.309 1.00 0.00 C ATOM 534 CG ARG A 46 9.628 0.645 6.171 1.00 0.00 C ATOM 535 CD ARG A 46 10.276 0.559 7.555 1.00 0.00 C ATOM 536 NE ARG A 46 10.432 -0.872 7.942 1.00 0.00 N ATOM 537 CZ ARG A 46 10.379 -1.216 9.199 1.00 0.00 C ATOM 538 NH1 ARG A 46 9.403 -0.788 9.952 1.00 0.00 N ATOM 539 NH2 ARG A 46 11.304 -1.986 9.705 1.00 0.00 N ATOM 0 H ARG A 46 6.980 1.207 3.640 1.00 0.00 H new ATOM 0 HA ARG A 46 7.413 -0.770 5.825 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.143 2.195 5.922 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.917 1.220 7.361 1.00 0.00 H new ATOM 0 HG2 ARG A 46 9.617 -0.338 5.701 1.00 0.00 H new ATOM 0 HG3 ARG A 46 10.212 1.300 5.524 1.00 0.00 H new ATOM 0 HD2 ARG A 46 11.248 1.052 7.545 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.662 1.081 8.289 1.00 0.00 H new ATOM 0 HE ARG A 46 10.580 -1.582 7.224 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.682 -0.184 9.558 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.362 -1.057 10.935 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.068 -2.319 9.117 1.00 0.00 H new ATOM 0 HH22 ARG A 46 11.262 -2.255 10.688 1.00 0.00 H new ATOM 553 N TYR A 47 5.230 0.033 6.879 1.00 0.00 N ATOM 554 CA TYR A 47 3.828 0.361 7.264 1.00 0.00 C ATOM 555 C TYR A 47 3.856 1.261 8.494 1.00 0.00 C ATOM 556 O TYR A 47 2.858 1.452 9.161 1.00 0.00 O ATOM 557 CB TYR A 47 3.046 -0.916 7.610 1.00 0.00 C ATOM 558 CG TYR A 47 3.937 -2.130 7.493 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.690 -2.552 8.596 1.00 0.00 C ATOM 560 CD2 TYR A 47 4.009 -2.831 6.286 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.514 -3.678 8.490 1.00 0.00 C ATOM 562 CE2 TYR A 47 4.835 -3.957 6.178 1.00 0.00 C ATOM 563 CZ TYR A 47 5.587 -4.381 7.280 1.00 0.00 C ATOM 564 OH TYR A 47 6.400 -5.491 7.175 1.00 0.00 O ATOM 0 H TYR A 47 5.679 -0.686 7.447 1.00 0.00 H new ATOM 0 HA TYR A 47 3.341 0.860 6.426 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.651 -0.844 8.623 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.192 -1.019 6.941 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.635 -2.009 9.528 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.428 -2.504 5.436 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.094 -4.005 9.341 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.892 -4.498 5.245 1.00 0.00 H new ATOM 0 HH TYR A 47 6.333 -5.861 6.270 1.00 0.00 H new ATOM 574 N ASN A 48 4.995 1.809 8.808 1.00 0.00 N ATOM 575 CA ASN A 48 5.086 2.687 10.002 1.00 0.00 C ATOM 576 C ASN A 48 4.258 3.950 9.775 1.00 0.00 C ATOM 577 O ASN A 48 4.064 4.741 10.676 1.00 0.00 O ATOM 578 CB ASN A 48 6.546 3.069 10.249 1.00 0.00 C ATOM 579 CG ASN A 48 7.388 1.803 10.422 1.00 0.00 C ATOM 580 OD1 ASN A 48 8.582 1.820 10.204 1.00 0.00 O ATOM 581 ND2 ASN A 48 6.811 0.697 10.809 1.00 0.00 N ATOM 0 H ASN A 48 5.865 1.686 8.290 1.00 0.00 H new ATOM 0 HA ASN A 48 4.700 2.154 10.871 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.924 3.658 9.413 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.623 3.693 11.139 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.364 -0.152 10.928 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.808 0.682 10.992 1.00 0.00 H new ATOM 588 N ILE A 49 3.757 4.145 8.587 1.00 0.00 N ATOM 589 CA ILE A 49 2.935 5.357 8.337 1.00 0.00 C ATOM 590 C ILE A 49 1.535 5.101 8.846 1.00 0.00 C ATOM 591 O ILE A 49 1.026 5.821 9.659 1.00 0.00 O ATOM 592 CB ILE A 49 2.857 5.676 6.846 1.00 0.00 C ATOM 593 CG1 ILE A 49 4.260 5.857 6.294 1.00 0.00 C ATOM 594 CG2 ILE A 49 2.058 6.963 6.640 1.00 0.00 C ATOM 595 CD1 ILE A 49 4.849 4.483 6.034 1.00 0.00 C ATOM 0 H ILE A 49 3.880 3.524 7.787 1.00 0.00 H new ATOM 0 HA ILE A 49 3.396 6.201 8.850 1.00 0.00 H new ATOM 0 HB ILE A 49 2.364 4.856 6.324 1.00 0.00 H new ATOM 0 HG12 ILE A 49 4.234 6.440 5.373 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.879 6.408 7.002 1.00 0.00 H new ATOM 0 HG21 ILE A 49 2.003 7.190 5.575 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.051 6.833 7.036 1.00 0.00 H new ATOM 0 HG23 ILE A 49 2.550 7.784 7.161 1.00 0.00 H new ATOM 0 HD11 ILE A 49 5.858 4.589 5.636 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.884 3.920 6.966 1.00 0.00 H new ATOM 0 HD13 ILE A 49 4.229 3.952 5.312 1.00 0.00 H new ATOM 607 N ARG A 50 0.895 4.084 8.375 1.00 0.00 N ATOM 608 CA ARG A 50 -0.483 3.836 8.855 1.00 0.00 C ATOM 609 C ARG A 50 -0.517 3.960 10.376 1.00 0.00 C ATOM 610 O ARG A 50 -1.529 4.288 10.957 1.00 0.00 O ATOM 611 CB ARG A 50 -0.957 2.447 8.421 1.00 0.00 C ATOM 612 CG ARG A 50 -2.378 2.208 8.935 1.00 0.00 C ATOM 613 CD ARG A 50 -2.770 0.749 8.689 1.00 0.00 C ATOM 614 NE ARG A 50 -2.035 -0.127 9.644 1.00 0.00 N ATOM 615 CZ ARG A 50 -2.696 -0.856 10.501 1.00 0.00 C ATOM 616 NH1 ARG A 50 -3.273 -0.294 11.528 1.00 0.00 N ATOM 617 NH2 ARG A 50 -2.779 -2.147 10.330 1.00 0.00 N ATOM 0 H ARG A 50 1.255 3.421 7.689 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.155 4.575 8.419 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.934 2.367 7.334 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.285 1.683 8.812 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.435 2.437 9.999 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -3.076 2.874 8.428 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.845 0.623 8.816 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.535 0.465 7.663 1.00 0.00 H new ATOM 0 HE ARG A 50 -1.016 -0.157 9.628 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -3.207 0.715 11.661 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -3.790 -0.864 12.198 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -2.327 -2.585 9.527 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.295 -2.718 10.999 1.00 0.00 H new ATOM 631 N SER A 51 0.589 3.748 11.030 1.00 0.00 N ATOM 632 CA SER A 51 0.600 3.911 12.504 1.00 0.00 C ATOM 633 C SER A 51 0.905 5.379 12.796 1.00 0.00 C ATOM 634 O SER A 51 0.357 5.978 13.701 1.00 0.00 O ATOM 635 CB SER A 51 1.679 3.019 13.118 1.00 0.00 C ATOM 636 OG SER A 51 1.334 2.724 14.465 1.00 0.00 O ATOM 0 H SER A 51 1.477 3.472 10.611 1.00 0.00 H new ATOM 0 HA SER A 51 -0.360 3.625 12.933 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.774 2.097 12.545 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.646 3.520 13.080 1.00 0.00 H new ATOM 0 HG SER A 51 2.023 2.151 14.861 1.00 0.00 H new ATOM 642 N HIS A 52 1.770 5.960 12.012 1.00 0.00 N ATOM 643 CA HIS A 52 2.124 7.392 12.195 1.00 0.00 C ATOM 644 C HIS A 52 0.914 8.262 11.842 1.00 0.00 C ATOM 645 O HIS A 52 0.451 9.047 12.645 1.00 0.00 O ATOM 646 CB HIS A 52 3.340 7.721 11.295 1.00 0.00 C ATOM 647 CG HIS A 52 3.166 9.048 10.595 1.00 0.00 C ATOM 648 ND1 HIS A 52 3.794 10.201 11.040 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.412 9.427 9.506 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.403 11.209 10.241 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.560 10.792 9.293 1.00 0.00 N ATOM 0 H HIS A 52 2.252 5.495 11.242 1.00 0.00 H new ATOM 0 HA HIS A 52 2.393 7.595 13.232 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.246 7.743 11.900 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.470 6.932 10.554 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.436 10.272 11.830 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.801 8.766 8.910 1.00 0.00 H new ATOM 0 HE1 HIS A 52 3.731 12.232 10.352 1.00 0.00 H new ATOM 659 N ILE A 53 0.400 8.143 10.651 1.00 0.00 N ATOM 660 CA ILE A 53 -0.768 8.983 10.288 1.00 0.00 C ATOM 661 C ILE A 53 -1.926 8.668 11.223 1.00 0.00 C ATOM 662 O ILE A 53 -2.778 9.485 11.449 1.00 0.00 O ATOM 663 CB ILE A 53 -1.208 8.721 8.848 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.887 7.285 8.441 1.00 0.00 C ATOM 665 CG2 ILE A 53 -0.476 9.676 7.917 1.00 0.00 C ATOM 666 CD1 ILE A 53 -1.586 6.984 7.121 1.00 0.00 C ATOM 0 H ILE A 53 0.733 7.510 9.924 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.478 10.030 10.380 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.285 8.877 8.778 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.190 7.153 8.337 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.220 6.590 9.212 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -0.787 9.492 6.889 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.714 10.704 8.190 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.599 9.517 8.005 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -1.365 5.961 6.818 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.663 7.102 7.244 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.231 7.674 6.356 1.00 0.00 H new ATOM 678 N GLN A 54 -1.981 7.493 11.769 1.00 0.00 N ATOM 679 CA GLN A 54 -3.118 7.184 12.673 1.00 0.00 C ATOM 680 C GLN A 54 -3.122 8.159 13.843 1.00 0.00 C ATOM 681 O GLN A 54 -4.163 8.485 14.379 1.00 0.00 O ATOM 682 CB GLN A 54 -3.010 5.748 13.188 1.00 0.00 C ATOM 683 CG GLN A 54 -4.308 4.999 12.878 1.00 0.00 C ATOM 684 CD GLN A 54 -4.240 4.417 11.464 1.00 0.00 C ATOM 685 OE1 GLN A 54 -4.659 3.300 11.235 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.725 5.130 10.498 1.00 0.00 N ATOM 0 H GLN A 54 -1.302 6.743 11.634 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.051 7.285 12.118 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.165 5.244 12.719 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -2.825 5.748 14.262 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.461 4.200 13.604 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.159 5.675 12.963 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.373 6.068 10.688 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.675 4.749 9.553 1.00 0.00 H new ATOM 695 N THR A 55 -1.984 8.642 14.247 1.00 0.00 N ATOM 696 CA THR A 55 -1.979 9.601 15.380 1.00 0.00 C ATOM 697 C THR A 55 -2.225 11.011 14.850 1.00 0.00 C ATOM 698 O THR A 55 -2.990 11.768 15.415 1.00 0.00 O ATOM 699 CB THR A 55 -0.637 9.542 16.112 1.00 0.00 C ATOM 700 OG1 THR A 55 0.184 8.549 15.511 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.871 9.193 17.582 1.00 0.00 C ATOM 0 H THR A 55 -1.072 8.419 13.849 1.00 0.00 H new ATOM 0 HA THR A 55 -2.770 9.336 16.081 1.00 0.00 H new ATOM 0 HB THR A 55 -0.143 10.511 16.046 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.045 8.510 15.977 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.086 9.151 18.103 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.501 9.955 18.041 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.365 8.224 17.652 1.00 0.00 H new ATOM 709 N HIS A 56 -1.592 11.373 13.773 1.00 0.00 N ATOM 710 CA HIS A 56 -1.806 12.732 13.225 1.00 0.00 C ATOM 711 C HIS A 56 -2.822 12.664 12.084 1.00 0.00 C ATOM 712 O HIS A 56 -2.932 13.559 11.269 1.00 0.00 O ATOM 713 CB HIS A 56 -0.452 13.313 12.798 1.00 0.00 C ATOM 714 CG HIS A 56 -0.240 13.334 11.302 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.652 14.401 10.516 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.506 12.533 10.479 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.122 14.226 9.288 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.596 13.102 9.213 1.00 0.00 N ATOM 0 H HIS A 56 -0.939 10.788 13.252 1.00 0.00 H new ATOM 0 HA HIS A 56 -2.223 13.402 13.977 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.367 14.330 13.182 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.345 12.730 13.260 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.246 15.175 10.812 1.00 0.00 H new ATOM 0 HD2 HIS A 56 0.958 11.597 10.770 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.261 14.912 8.465 1.00 0.00 H new ATOM 726 N LEU A 57 -3.591 11.604 12.051 1.00 0.00 N ATOM 727 CA LEU A 57 -4.637 11.454 11.002 1.00 0.00 C ATOM 728 C LEU A 57 -5.729 10.497 11.501 1.00 0.00 C ATOM 729 O LEU A 57 -6.586 10.084 10.745 1.00 0.00 O ATOM 730 CB LEU A 57 -4.024 10.898 9.711 1.00 0.00 C ATOM 731 CG LEU A 57 -4.952 11.195 8.531 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.298 12.683 8.514 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.248 10.822 7.224 1.00 0.00 C ATOM 0 H LEU A 57 -3.535 10.831 12.714 1.00 0.00 H new ATOM 0 HA LEU A 57 -5.069 12.433 10.794 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.046 11.347 9.539 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.870 9.823 9.804 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.867 10.611 8.633 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.959 12.893 7.673 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.798 12.951 9.445 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.384 13.268 8.412 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.908 11.033 6.382 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.334 11.407 7.124 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -4.001 9.760 7.234 1.00 0.00 H new