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 -153:sc= -5.04! USER MOD Set 1.2: A 39 CYS SG : rot 105:sc= -0.534 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -5.82! C(o=-16!,f=-16!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -4.66! C(o=-16!,f=-16!) USER MOD Single : A 22 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0505) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 150:sc= -1.85! USER MOD Single : A 40 THR OG1 : rot -40:sc= 1.18 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= -0.0907 X(o=-0.091,f=-0.082) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -11.7! C(o=-12!,f=-7.2!) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.0572 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -7.149 8.493 6.275 1.00 0.00 N ATOM 93 CA ILE A 20 -5.676 8.278 6.265 1.00 0.00 C ATOM 94 C ILE A 20 -5.274 7.571 4.975 1.00 0.00 C ATOM 95 O ILE A 20 -4.322 7.944 4.320 1.00 0.00 O ATOM 96 CB ILE A 20 -5.282 7.410 7.457 1.00 0.00 C ATOM 97 CG1 ILE A 20 -5.767 8.072 8.744 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.761 7.257 7.499 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.854 7.022 9.847 1.00 0.00 C ATOM 0 HA ILE A 20 -5.169 9.241 6.328 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.739 6.425 7.359 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.083 8.869 9.037 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.743 8.532 8.585 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.481 6.637 8.351 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.417 6.786 6.578 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.299 8.239 7.598 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.200 7.490 10.769 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.555 6.241 9.551 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.870 6.583 10.010 1.00 0.00 H new ATOM 111 N ASP A 21 -5.992 6.549 4.610 1.00 0.00 N ATOM 112 CA ASP A 21 -5.656 5.810 3.361 1.00 0.00 C ATOM 113 C ASP A 21 -5.668 6.781 2.177 1.00 0.00 C ATOM 114 O ASP A 21 -5.000 6.570 1.184 1.00 0.00 O ATOM 115 CB ASP A 21 -6.689 4.705 3.129 1.00 0.00 C ATOM 116 CG ASP A 21 -6.596 3.673 4.256 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.643 3.740 5.016 1.00 0.00 O ATOM 118 OD2 ASP A 21 -7.479 2.836 4.341 1.00 0.00 O ATOM 0 H ASP A 21 -6.798 6.192 5.122 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.665 5.365 3.455 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.692 5.131 3.094 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.513 4.225 2.166 1.00 0.00 H new ATOM 123 N LYS A 22 -6.421 7.844 2.273 1.00 0.00 N ATOM 124 CA LYS A 22 -6.472 8.826 1.153 1.00 0.00 C ATOM 125 C LYS A 22 -5.403 9.899 1.367 1.00 0.00 C ATOM 126 O LYS A 22 -5.542 11.025 0.933 1.00 0.00 O ATOM 127 CB LYS A 22 -7.854 9.481 1.107 1.00 0.00 C ATOM 128 CG LYS A 22 -8.049 10.359 2.347 1.00 0.00 C ATOM 129 CD LYS A 22 -8.576 11.731 1.920 1.00 0.00 C ATOM 130 CE LYS A 22 -9.878 11.558 1.137 1.00 0.00 C ATOM 131 NZ LYS A 22 -10.976 11.188 2.076 1.00 0.00 N ATOM 0 H LYS A 22 -7.003 8.074 3.079 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.286 8.311 0.211 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.952 10.083 0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.629 8.716 1.066 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.750 9.886 3.035 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.105 10.470 2.880 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -8.747 12.355 2.797 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.835 12.241 1.305 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.127 12.482 0.615 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.758 10.785 0.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.885 11.202 1.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.804 10.234 2.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.006 11.869 2.861 1.00 0.00 H new ATOM 145 N TYR A 23 -4.333 9.556 2.030 1.00 0.00 N ATOM 146 CA TYR A 23 -3.250 10.549 2.273 1.00 0.00 C ATOM 147 C TYR A 23 -1.934 9.805 2.499 1.00 0.00 C ATOM 148 O TYR A 23 -1.043 10.286 3.171 1.00 0.00 O ATOM 149 CB TYR A 23 -3.587 11.383 3.512 1.00 0.00 C ATOM 150 CG TYR A 23 -4.252 12.670 3.087 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.632 13.500 2.145 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.488 13.033 3.635 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.248 14.694 1.751 1.00 0.00 C ATOM 154 CE2 TYR A 23 -6.104 14.228 3.242 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.485 15.058 2.299 1.00 0.00 C ATOM 156 OH TYR A 23 -6.092 16.234 1.912 1.00 0.00 O ATOM 0 H TYR A 23 -4.162 8.627 2.415 1.00 0.00 H new ATOM 0 HA TYR A 23 -3.156 11.210 1.411 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.247 10.821 4.173 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.680 11.599 4.076 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.679 13.219 1.722 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.966 12.392 4.361 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.770 15.334 1.025 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.056 14.509 3.666 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.944 16.334 2.387 1.00 0.00 H new ATOM 166 N VAL A 24 -1.809 8.629 1.946 1.00 0.00 N ATOM 167 CA VAL A 24 -0.557 7.846 2.127 1.00 0.00 C ATOM 168 C VAL A 24 0.006 7.459 0.754 1.00 0.00 C ATOM 169 O VAL A 24 -0.620 6.750 -0.007 1.00 0.00 O ATOM 170 CB VAL A 24 -0.867 6.583 2.935 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.588 5.563 2.050 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.437 5.975 3.455 1.00 0.00 C ATOM 0 H VAL A 24 -2.523 8.177 1.375 1.00 0.00 H new ATOM 0 HA VAL A 24 0.180 8.446 2.660 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.508 6.845 3.776 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.806 4.667 2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.520 5.993 1.684 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.952 5.302 1.204 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.215 5.076 4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.080 5.718 2.613 1.00 0.00 H new ATOM 0 HG23 VAL A 24 0.946 6.697 4.093 1.00 0.00 H new ATOM 182 N LYS A 25 1.184 7.922 0.433 1.00 0.00 N ATOM 183 CA LYS A 25 1.782 7.581 -0.889 1.00 0.00 C ATOM 184 C LYS A 25 2.678 6.352 -0.735 1.00 0.00 C ATOM 185 O LYS A 25 3.834 6.457 -0.381 1.00 0.00 O ATOM 186 CB LYS A 25 2.615 8.761 -1.392 1.00 0.00 C ATOM 187 CG LYS A 25 3.202 8.426 -2.765 1.00 0.00 C ATOM 188 CD LYS A 25 2.891 9.558 -3.745 1.00 0.00 C ATOM 189 CE LYS A 25 2.079 9.009 -4.919 1.00 0.00 C ATOM 190 NZ LYS A 25 1.461 10.140 -5.667 1.00 0.00 N ATOM 0 H LYS A 25 1.757 8.520 1.028 1.00 0.00 H new ATOM 0 HA LYS A 25 0.989 7.367 -1.605 1.00 0.00 H new ATOM 0 HB2 LYS A 25 1.995 9.655 -1.459 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.416 8.981 -0.686 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.280 8.285 -2.686 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.784 7.489 -3.132 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.333 10.347 -3.241 1.00 0.00 H new ATOM 0 HD3 LYS A 25 3.817 10.004 -4.107 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.723 8.430 -5.581 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.305 8.333 -4.555 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 0.909 9.767 -6.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.834 10.675 -5.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.208 10.768 -6.026 1.00 0.00 H new ATOM 204 N GLU A 26 2.154 5.185 -0.992 1.00 0.00 N ATOM 205 CA GLU A 26 2.980 3.952 -0.853 1.00 0.00 C ATOM 206 C GLU A 26 3.742 3.691 -2.152 1.00 0.00 C ATOM 207 O GLU A 26 3.157 3.460 -3.192 1.00 0.00 O ATOM 208 CB GLU A 26 2.072 2.760 -0.546 1.00 0.00 C ATOM 209 CG GLU A 26 0.895 3.222 0.318 1.00 0.00 C ATOM 210 CD GLU A 26 -0.383 3.229 -0.522 1.00 0.00 C ATOM 211 OE1 GLU A 26 -0.698 2.199 -1.094 1.00 0.00 O ATOM 212 OE2 GLU A 26 -1.025 4.265 -0.579 1.00 0.00 O ATOM 0 H GLU A 26 1.191 5.032 -1.292 1.00 0.00 H new ATOM 0 HA GLU A 26 3.692 4.087 -0.039 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.705 2.321 -1.474 1.00 0.00 H new ATOM 0 HB3 GLU A 26 2.635 1.985 -0.027 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.776 2.558 1.174 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.089 4.219 0.712 1.00 0.00 H new ATOM 219 N MET A 27 5.046 3.723 -2.099 1.00 0.00 N ATOM 220 CA MET A 27 5.848 3.471 -3.329 1.00 0.00 C ATOM 221 C MET A 27 6.381 2.033 -3.299 1.00 0.00 C ATOM 222 O MET A 27 6.993 1.620 -2.328 1.00 0.00 O ATOM 223 CB MET A 27 7.023 4.449 -3.377 1.00 0.00 C ATOM 224 CG MET A 27 6.530 5.857 -3.036 1.00 0.00 C ATOM 225 SD MET A 27 7.052 7.009 -4.331 1.00 0.00 S ATOM 226 CE MET A 27 5.791 6.565 -5.551 1.00 0.00 C ATOM 0 H MET A 27 5.590 3.913 -1.257 1.00 0.00 H new ATOM 0 HA MET A 27 5.222 3.611 -4.211 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.795 4.142 -2.671 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.476 4.441 -4.368 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.444 5.862 -2.946 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.931 6.171 -2.072 1.00 0.00 H new ATOM 0 HE1 MET A 27 5.926 7.167 -6.450 1.00 0.00 H new ATOM 0 HE2 MET A 27 5.885 5.509 -5.804 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.801 6.752 -5.135 1.00 0.00 H new ATOM 236 N PRO A 28 6.145 1.308 -4.367 1.00 0.00 N ATOM 237 CA PRO A 28 6.592 -0.089 -4.480 1.00 0.00 C ATOM 238 C PRO A 28 8.108 -0.141 -4.654 1.00 0.00 C ATOM 239 O PRO A 28 8.710 -1.195 -4.647 1.00 0.00 O ATOM 240 CB PRO A 28 5.857 -0.610 -5.718 1.00 0.00 C ATOM 241 CG PRO A 28 5.470 0.635 -6.548 1.00 0.00 C ATOM 242 CD PRO A 28 5.439 1.818 -5.562 1.00 0.00 C ATOM 0 HA PRO A 28 6.374 -0.690 -3.597 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.494 -1.280 -6.295 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.972 -1.179 -5.434 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.193 0.811 -7.345 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.499 0.499 -7.023 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.937 2.695 -5.975 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.417 2.114 -5.326 1.00 0.00 H new ATOM 250 N ASP A 29 8.732 0.996 -4.787 1.00 0.00 N ATOM 251 CA ASP A 29 10.207 1.016 -4.933 1.00 0.00 C ATOM 252 C ASP A 29 10.830 1.181 -3.546 1.00 0.00 C ATOM 253 O ASP A 29 11.969 1.580 -3.413 1.00 0.00 O ATOM 254 CB ASP A 29 10.625 2.178 -5.842 1.00 0.00 C ATOM 255 CG ASP A 29 10.548 3.498 -5.073 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.450 3.890 -4.714 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.590 4.094 -4.855 1.00 0.00 O ATOM 0 H ASP A 29 8.281 1.911 -4.800 1.00 0.00 H new ATOM 0 HA ASP A 29 10.551 0.085 -5.384 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.640 2.019 -6.206 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.975 2.219 -6.716 1.00 0.00 H new ATOM 262 N LYS A 30 10.071 0.894 -2.513 1.00 0.00 N ATOM 263 CA LYS A 30 10.585 1.037 -1.124 1.00 0.00 C ATOM 264 C LYS A 30 10.613 2.514 -0.760 1.00 0.00 C ATOM 265 O LYS A 30 11.649 3.081 -0.473 1.00 0.00 O ATOM 266 CB LYS A 30 11.989 0.429 -1.000 1.00 0.00 C ATOM 267 CG LYS A 30 11.902 -0.896 -0.241 1.00 0.00 C ATOM 268 CD LYS A 30 13.078 -1.791 -0.639 1.00 0.00 C ATOM 269 CE LYS A 30 12.579 -2.919 -1.543 1.00 0.00 C ATOM 270 NZ LYS A 30 13.660 -3.310 -2.492 1.00 0.00 N ATOM 0 H LYS A 30 9.108 0.564 -2.581 1.00 0.00 H new ATOM 0 HA LYS A 30 9.928 0.502 -0.438 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.416 0.267 -1.990 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.651 1.118 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.918 -0.713 0.833 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.959 -1.395 -0.466 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.836 -1.204 -1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.550 -2.206 0.251 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.281 -3.777 -0.941 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.696 -2.594 -2.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.321 -4.077 -3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.924 -2.490 -3.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.490 -3.636 -1.957 1.00 0.00 H new ATOM 284 N THR A 31 9.473 3.142 -0.777 1.00 0.00 N ATOM 285 CA THR A 31 9.408 4.584 -0.438 1.00 0.00 C ATOM 286 C THR A 31 8.016 4.914 0.095 1.00 0.00 C ATOM 287 O THR A 31 7.119 4.095 0.067 1.00 0.00 O ATOM 288 CB THR A 31 9.682 5.413 -1.688 1.00 0.00 C ATOM 289 OG1 THR A 31 10.491 4.664 -2.585 1.00 0.00 O ATOM 290 CG2 THR A 31 10.404 6.704 -1.300 1.00 0.00 C ATOM 0 H THR A 31 8.578 2.713 -1.013 1.00 0.00 H new ATOM 0 HA THR A 31 10.155 4.815 0.321 1.00 0.00 H new ATOM 0 HB THR A 31 8.738 5.661 -2.173 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.282 4.922 -3.507 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.599 7.295 -2.195 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.780 7.278 -0.615 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.348 6.461 -0.813 1.00 0.00 H new ATOM 298 N PHE A 32 7.829 6.109 0.578 1.00 0.00 N ATOM 299 CA PHE A 32 6.496 6.496 1.116 1.00 0.00 C ATOM 300 C PHE A 32 6.413 8.020 1.207 1.00 0.00 C ATOM 301 O PHE A 32 7.404 8.693 1.413 1.00 0.00 O ATOM 302 CB PHE A 32 6.316 5.887 2.508 1.00 0.00 C ATOM 303 CG PHE A 32 5.944 4.430 2.370 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.624 4.070 2.079 1.00 0.00 C ATOM 305 CD2 PHE A 32 6.922 3.439 2.527 1.00 0.00 C ATOM 306 CE1 PHE A 32 4.280 2.720 1.942 1.00 0.00 C ATOM 307 CE2 PHE A 32 6.577 2.089 2.391 1.00 0.00 C ATOM 308 CZ PHE A 32 5.255 1.730 2.099 1.00 0.00 C ATOM 0 H PHE A 32 8.543 6.836 0.624 1.00 0.00 H new ATOM 0 HA PHE A 32 5.710 6.128 0.456 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.237 5.986 3.083 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.540 6.422 3.054 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.870 4.834 1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.941 3.716 2.753 1.00 0.00 H new ATOM 0 HE1 PHE A 32 3.261 2.443 1.715 1.00 0.00 H new ATOM 0 HE2 PHE A 32 7.330 1.324 2.511 1.00 0.00 H new ATOM 0 HZ PHE A 32 4.989 0.689 1.995 1.00 0.00 H new ATOM 318 N GLU A 33 5.242 8.574 1.051 1.00 0.00 N ATOM 319 CA GLU A 33 5.109 10.055 1.127 1.00 0.00 C ATOM 320 C GLU A 33 3.757 10.423 1.739 1.00 0.00 C ATOM 321 O GLU A 33 2.759 10.529 1.052 1.00 0.00 O ATOM 322 CB GLU A 33 5.213 10.648 -0.280 1.00 0.00 C ATOM 323 CG GLU A 33 6.422 11.583 -0.352 1.00 0.00 C ATOM 324 CD GLU A 33 6.564 12.127 -1.775 1.00 0.00 C ATOM 325 OE1 GLU A 33 5.765 11.746 -2.615 1.00 0.00 O ATOM 326 OE2 GLU A 33 7.468 12.915 -1.999 1.00 0.00 O ATOM 0 H GLU A 33 4.375 8.067 0.875 1.00 0.00 H new ATOM 0 HA GLU A 33 5.906 10.457 1.752 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.313 9.850 -1.016 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.302 11.195 -0.524 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.301 12.406 0.353 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.327 11.047 -0.064 1.00 0.00 H new ATOM 333 N CYS A 34 3.718 10.631 3.026 1.00 0.00 N ATOM 334 CA CYS A 34 2.436 11.004 3.688 1.00 0.00 C ATOM 335 C CYS A 34 1.858 12.239 2.995 1.00 0.00 C ATOM 336 O CYS A 34 2.332 13.343 3.178 1.00 0.00 O ATOM 337 CB CYS A 34 2.715 11.319 5.157 1.00 0.00 C ATOM 338 SG CYS A 34 1.166 11.417 6.090 1.00 0.00 S ATOM 0 H CYS A 34 4.522 10.558 3.650 1.00 0.00 H new ATOM 0 HA CYS A 34 1.721 10.184 3.619 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.356 10.548 5.585 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.255 12.263 5.237 1.00 0.00 H new ATOM 0 HG CYS A 34 1.323 12.208 7.110 1.00 0.00 H new ATOM 343 N LEU A 35 0.846 12.062 2.191 1.00 0.00 N ATOM 344 CA LEU A 35 0.248 13.225 1.476 1.00 0.00 C ATOM 345 C LEU A 35 -0.601 14.061 2.436 1.00 0.00 C ATOM 346 O LEU A 35 -1.229 15.022 2.038 1.00 0.00 O ATOM 347 CB LEU A 35 -0.630 12.719 0.329 1.00 0.00 C ATOM 348 CG LEU A 35 0.223 11.911 -0.648 1.00 0.00 C ATOM 349 CD1 LEU A 35 0.019 10.417 -0.390 1.00 0.00 C ATOM 350 CD2 LEU A 35 -0.196 12.241 -2.082 1.00 0.00 C ATOM 0 H LEU A 35 0.407 11.162 1.998 1.00 0.00 H new ATOM 0 HA LEU A 35 1.051 13.848 1.081 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.438 12.100 0.721 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.094 13.560 -0.186 1.00 0.00 H new ATOM 0 HG LEU A 35 1.274 12.164 -0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.628 9.841 -1.087 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.316 10.180 0.632 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.032 10.164 -0.531 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.412 11.665 -2.780 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -1.247 11.988 -2.221 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.052 13.305 -2.267 1.00 0.00 H new ATOM 362 N PHE A 36 -0.631 13.717 3.697 1.00 0.00 N ATOM 363 CA PHE A 36 -1.447 14.518 4.652 1.00 0.00 C ATOM 364 C PHE A 36 -1.012 15.986 4.571 1.00 0.00 C ATOM 365 O PHE A 36 0.164 16.272 4.459 1.00 0.00 O ATOM 366 CB PHE A 36 -1.230 13.999 6.073 1.00 0.00 C ATOM 367 CG PHE A 36 -1.929 14.908 7.054 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.341 16.122 7.425 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.163 14.535 7.599 1.00 0.00 C ATOM 370 CE1 PHE A 36 -1.984 16.961 8.342 1.00 0.00 C ATOM 371 CE2 PHE A 36 -3.808 15.375 8.514 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.218 16.588 8.886 1.00 0.00 C ATOM 0 H PHE A 36 -0.132 12.925 4.102 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.503 14.431 4.396 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.616 12.984 6.163 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.164 13.956 6.297 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.390 16.412 7.003 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.618 13.598 7.313 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.528 17.897 8.630 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -4.761 15.087 8.933 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.715 17.236 9.593 1.00 0.00 H new ATOM 382 N PRO A 37 -1.972 16.874 4.626 1.00 0.00 N ATOM 383 CA PRO A 37 -1.711 18.322 4.556 1.00 0.00 C ATOM 384 C PRO A 37 -1.173 18.830 5.891 1.00 0.00 C ATOM 385 O PRO A 37 -1.902 19.017 6.844 1.00 0.00 O ATOM 386 CB PRO A 37 -3.082 18.922 4.240 1.00 0.00 C ATOM 387 CG PRO A 37 -4.130 17.879 4.699 1.00 0.00 C ATOM 388 CD PRO A 37 -3.400 16.523 4.766 1.00 0.00 C ATOM 0 HA PRO A 37 -0.961 18.590 3.812 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.222 19.869 4.762 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.180 19.128 3.174 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.542 18.146 5.672 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.965 17.835 4.000 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.594 16.012 5.709 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.726 15.855 3.969 1.00 0.00 H new ATOM 396 N GLY A 38 0.108 19.039 5.962 1.00 0.00 N ATOM 397 CA GLY A 38 0.729 19.512 7.226 1.00 0.00 C ATOM 398 C GLY A 38 1.873 18.562 7.571 1.00 0.00 C ATOM 399 O GLY A 38 2.745 18.874 8.356 1.00 0.00 O ATOM 0 H GLY A 38 0.759 18.901 5.189 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.100 20.530 7.111 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.007 19.530 8.029 1.00 0.00 H new ATOM 403 N CYS A 39 1.871 17.399 6.974 1.00 0.00 N ATOM 404 CA CYS A 39 2.953 16.414 7.246 1.00 0.00 C ATOM 405 C CYS A 39 4.235 16.865 6.543 1.00 0.00 C ATOM 406 O CYS A 39 4.224 17.766 5.729 1.00 0.00 O ATOM 407 CB CYS A 39 2.540 15.046 6.705 1.00 0.00 C ATOM 408 SG CYS A 39 3.549 13.756 7.475 1.00 0.00 S ATOM 0 H CYS A 39 1.163 17.090 6.308 1.00 0.00 H new ATOM 0 HA CYS A 39 3.125 16.348 8.320 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.485 14.867 6.910 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.663 15.020 5.622 1.00 0.00 H new ATOM 0 HG CYS A 39 2.841 13.123 8.362 1.00 0.00 H new ATOM 413 N THR A 40 5.338 16.239 6.846 1.00 0.00 N ATOM 414 CA THR A 40 6.616 16.625 6.191 1.00 0.00 C ATOM 415 C THR A 40 7.636 15.501 6.377 1.00 0.00 C ATOM 416 O THR A 40 8.830 15.727 6.371 1.00 0.00 O ATOM 417 CB THR A 40 7.148 17.911 6.827 1.00 0.00 C ATOM 418 OG1 THR A 40 8.384 18.261 6.219 1.00 0.00 O ATOM 419 CG2 THR A 40 7.358 17.691 8.326 1.00 0.00 C ATOM 0 H THR A 40 5.408 15.476 7.520 1.00 0.00 H new ATOM 0 HA THR A 40 6.447 16.793 5.127 1.00 0.00 H new ATOM 0 HB THR A 40 6.429 18.716 6.678 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.918 17.452 6.074 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.737 18.607 8.779 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.409 17.422 8.791 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.078 16.887 8.478 1.00 0.00 H new ATOM 427 N LYS A 41 7.178 14.290 6.549 1.00 0.00 N ATOM 428 CA LYS A 41 8.131 13.160 6.741 1.00 0.00 C ATOM 429 C LYS A 41 7.848 12.052 5.726 1.00 0.00 C ATOM 430 O LYS A 41 6.723 11.635 5.540 1.00 0.00 O ATOM 431 CB LYS A 41 7.986 12.604 8.158 1.00 0.00 C ATOM 432 CG LYS A 41 9.374 12.296 8.724 1.00 0.00 C ATOM 433 CD LYS A 41 9.559 13.037 10.049 1.00 0.00 C ATOM 434 CE LYS A 41 8.621 12.442 11.099 1.00 0.00 C ATOM 435 NZ LYS A 41 9.366 12.244 12.375 1.00 0.00 N ATOM 0 H LYS A 41 6.190 14.036 6.565 1.00 0.00 H new ATOM 0 HA LYS A 41 9.147 13.525 6.593 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.473 13.326 8.794 1.00 0.00 H new ATOM 0 HB3 LYS A 41 7.377 11.700 8.146 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.487 11.223 8.876 1.00 0.00 H new ATOM 0 HG3 LYS A 41 10.144 12.600 8.014 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.594 12.956 10.382 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.349 14.098 9.917 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.771 13.105 11.261 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.221 11.491 10.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 8.728 11.839 13.090 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.163 11.595 12.215 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 9.727 13.159 12.712 1.00 0.00 H new ATOM 449 N THR A 42 8.872 11.564 5.081 1.00 0.00 N ATOM 450 CA THR A 42 8.684 10.471 4.087 1.00 0.00 C ATOM 451 C THR A 42 9.373 9.210 4.610 1.00 0.00 C ATOM 452 O THR A 42 10.220 9.274 5.477 1.00 0.00 O ATOM 453 CB THR A 42 9.304 10.878 2.751 1.00 0.00 C ATOM 454 OG1 THR A 42 10.712 10.705 2.808 1.00 0.00 O ATOM 455 CG2 THR A 42 8.978 12.345 2.460 1.00 0.00 C ATOM 0 H THR A 42 9.835 11.877 5.201 1.00 0.00 H new ATOM 0 HA THR A 42 7.621 10.281 3.941 1.00 0.00 H new ATOM 0 HB THR A 42 8.895 10.253 1.957 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.108 10.965 1.950 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.421 12.634 1.507 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.897 12.475 2.412 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.384 12.972 3.254 1.00 0.00 H new ATOM 463 N PHE A 43 9.012 8.061 4.106 1.00 0.00 N ATOM 464 CA PHE A 43 9.650 6.810 4.605 1.00 0.00 C ATOM 465 C PHE A 43 9.915 5.859 3.435 1.00 0.00 C ATOM 466 O PHE A 43 9.707 6.194 2.287 1.00 0.00 O ATOM 467 CB PHE A 43 8.723 6.126 5.619 1.00 0.00 C ATOM 468 CG PHE A 43 7.781 7.141 6.235 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.772 7.727 5.457 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.912 7.490 7.585 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.899 8.659 6.026 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.036 8.423 8.155 1.00 0.00 C ATOM 473 CZ PHE A 43 6.030 9.005 7.374 1.00 0.00 C ATOM 0 H PHE A 43 8.310 7.935 3.377 1.00 0.00 H new ATOM 0 HA PHE A 43 10.595 7.060 5.087 1.00 0.00 H new ATOM 0 HB2 PHE A 43 8.151 5.340 5.127 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.315 5.648 6.399 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.669 7.458 4.416 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.688 7.040 8.186 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.124 9.111 5.425 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.137 8.693 9.196 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.354 9.723 7.814 1.00 0.00 H new ATOM 483 N LYS A 44 10.379 4.672 3.725 1.00 0.00 N ATOM 484 CA LYS A 44 10.667 3.692 2.639 1.00 0.00 C ATOM 485 C LYS A 44 10.812 2.295 3.248 1.00 0.00 C ATOM 486 O LYS A 44 11.736 2.036 3.992 1.00 0.00 O ATOM 487 CB LYS A 44 11.974 4.076 1.942 1.00 0.00 C ATOM 488 CG LYS A 44 12.959 4.630 2.973 1.00 0.00 C ATOM 489 CD LYS A 44 14.331 3.986 2.765 1.00 0.00 C ATOM 490 CE LYS A 44 15.428 4.993 3.118 1.00 0.00 C ATOM 491 NZ LYS A 44 16.022 5.540 1.865 1.00 0.00 N ATOM 0 H LYS A 44 10.571 4.339 4.670 1.00 0.00 H new ATOM 0 HA LYS A 44 9.852 3.697 1.915 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.403 3.206 1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.782 4.821 1.170 1.00 0.00 H new ATOM 0 HG2 LYS A 44 13.035 5.713 2.874 1.00 0.00 H new ATOM 0 HG3 LYS A 44 12.599 4.427 3.982 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.425 3.097 3.388 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.439 3.663 1.730 1.00 0.00 H new ATOM 0 HE2 LYS A 44 15.014 5.802 3.720 1.00 0.00 H new ATOM 0 HE3 LYS A 44 16.199 4.511 3.719 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 16.768 6.224 2.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 16.431 4.764 1.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.282 6.014 1.308 1.00 0.00 H new ATOM 505 N ARG A 45 9.912 1.395 2.935 1.00 0.00 N ATOM 506 CA ARG A 45 10.001 0.010 3.497 1.00 0.00 C ATOM 507 C ARG A 45 8.630 -0.671 3.414 1.00 0.00 C ATOM 508 O ARG A 45 8.318 -1.343 2.451 1.00 0.00 O ATOM 509 CB ARG A 45 10.451 0.067 4.965 1.00 0.00 C ATOM 510 CG ARG A 45 10.154 -1.269 5.655 1.00 0.00 C ATOM 511 CD ARG A 45 11.150 -1.489 6.794 1.00 0.00 C ATOM 512 NE ARG A 45 12.490 -1.814 6.226 1.00 0.00 N ATOM 513 CZ ARG A 45 12.877 -3.058 6.137 1.00 0.00 C ATOM 514 NH1 ARG A 45 12.384 -3.829 5.208 1.00 0.00 N ATOM 515 NH2 ARG A 45 13.756 -3.528 6.978 1.00 0.00 N ATOM 0 H ARG A 45 9.119 1.559 2.315 1.00 0.00 H new ATOM 0 HA ARG A 45 10.728 -0.560 2.918 1.00 0.00 H new ATOM 0 HB2 ARG A 45 11.518 0.285 5.019 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.934 0.876 5.482 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.135 -1.271 6.043 1.00 0.00 H new ATOM 0 HG3 ARG A 45 10.223 -2.085 4.935 1.00 0.00 H new ATOM 0 HD2 ARG A 45 11.213 -0.595 7.414 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.809 -2.300 7.438 1.00 0.00 H new ATOM 0 HE ARG A 45 13.104 -1.065 5.907 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.696 -3.460 4.551 1.00 0.00 H new ATOM 0 HH12 ARG A 45 12.686 -4.801 5.138 1.00 0.00 H new ATOM 0 HH21 ARG A 45 14.141 -2.924 7.704 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.059 -4.500 6.909 1.00 0.00 H new ATOM 529 N ARG A 46 7.815 -0.512 4.425 1.00 0.00 N ATOM 530 CA ARG A 46 6.474 -1.162 4.408 1.00 0.00 C ATOM 531 C ARG A 46 5.383 -0.116 4.647 1.00 0.00 C ATOM 532 O ARG A 46 5.613 1.072 4.545 1.00 0.00 O ATOM 533 CB ARG A 46 6.411 -2.221 5.512 1.00 0.00 C ATOM 534 CG ARG A 46 5.661 -3.450 4.998 1.00 0.00 C ATOM 535 CD ARG A 46 6.254 -4.711 5.629 1.00 0.00 C ATOM 536 NE ARG A 46 6.509 -5.726 4.568 1.00 0.00 N ATOM 537 CZ ARG A 46 7.287 -5.435 3.561 1.00 0.00 C ATOM 538 NH1 ARG A 46 8.562 -5.242 3.759 1.00 0.00 N ATOM 539 NH2 ARG A 46 6.790 -5.336 2.359 1.00 0.00 N ATOM 0 H ARG A 46 8.021 0.039 5.259 1.00 0.00 H new ATOM 0 HA ARG A 46 6.315 -1.630 3.437 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.418 -2.500 5.821 1.00 0.00 H new ATOM 0 HB3 ARG A 46 5.908 -1.816 6.391 1.00 0.00 H new ATOM 0 HG2 ARG A 46 4.602 -3.372 5.243 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.734 -3.505 3.912 1.00 0.00 H new ATOM 0 HD2 ARG A 46 7.182 -4.469 6.146 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.569 -5.114 6.375 1.00 0.00 H new ATOM 0 HE ARG A 46 6.076 -6.647 4.629 1.00 0.00 H new ATOM 0 HH11 ARG A 46 8.949 -5.319 4.699 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.171 -5.015 2.973 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.793 -5.486 2.205 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.399 -5.109 1.573 1.00 0.00 H new ATOM 553 N TYR A 47 4.195 -0.552 4.968 1.00 0.00 N ATOM 554 CA TYR A 47 3.084 0.418 5.211 1.00 0.00 C ATOM 555 C TYR A 47 3.048 0.770 6.691 1.00 0.00 C ATOM 556 O TYR A 47 1.993 0.907 7.277 1.00 0.00 O ATOM 557 CB TYR A 47 1.722 -0.187 4.836 1.00 0.00 C ATOM 558 CG TYR A 47 1.880 -1.615 4.381 1.00 0.00 C ATOM 559 CD1 TYR A 47 2.108 -1.897 3.034 1.00 0.00 C ATOM 560 CD2 TYR A 47 1.802 -2.656 5.315 1.00 0.00 C ATOM 561 CE1 TYR A 47 2.256 -3.223 2.611 1.00 0.00 C ATOM 562 CE2 TYR A 47 1.949 -3.983 4.894 1.00 0.00 C ATOM 563 CZ TYR A 47 2.176 -4.267 3.542 1.00 0.00 C ATOM 564 OH TYR A 47 2.322 -5.574 3.126 1.00 0.00 O ATOM 0 H TYR A 47 3.944 -1.535 5.073 1.00 0.00 H new ATOM 0 HA TYR A 47 3.265 1.300 4.596 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.052 -0.146 5.694 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.262 0.404 4.044 1.00 0.00 H new ATOM 0 HD1 TYR A 47 2.170 -1.092 2.317 1.00 0.00 H new ATOM 0 HD2 TYR A 47 1.629 -2.435 6.358 1.00 0.00 H new ATOM 0 HE1 TYR A 47 2.432 -3.441 1.568 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.887 -4.787 5.612 1.00 0.00 H new ATOM 0 HH TYR A 47 2.241 -6.174 3.897 1.00 0.00 H new ATOM 574 N ASN A 48 4.182 0.913 7.309 1.00 0.00 N ATOM 575 CA ASN A 48 4.177 1.250 8.752 1.00 0.00 C ATOM 576 C ASN A 48 3.894 2.743 8.901 1.00 0.00 C ATOM 577 O ASN A 48 3.348 3.199 9.892 1.00 0.00 O ATOM 578 CB ASN A 48 5.538 0.914 9.367 1.00 0.00 C ATOM 579 CG ASN A 48 5.985 -0.469 8.892 1.00 0.00 C ATOM 580 OD1 ASN A 48 7.112 -0.644 8.472 1.00 0.00 O ATOM 581 ND2 ASN A 48 5.143 -1.465 8.939 1.00 0.00 N ATOM 0 H ASN A 48 5.103 0.812 6.882 1.00 0.00 H new ATOM 0 HA ASN A 48 3.409 0.673 9.267 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.274 1.665 9.079 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.472 0.933 10.455 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.431 -2.391 8.623 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.197 -1.317 9.292 1.00 0.00 H new ATOM 588 N ILE A 49 4.245 3.508 7.909 1.00 0.00 N ATOM 589 CA ILE A 49 3.980 4.968 7.979 1.00 0.00 C ATOM 590 C ILE A 49 2.462 5.162 8.009 1.00 0.00 C ATOM 591 O ILE A 49 1.959 6.138 8.529 1.00 0.00 O ATOM 592 CB ILE A 49 4.622 5.701 6.775 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.600 5.925 5.654 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.790 4.878 6.221 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.235 4.586 5.020 1.00 0.00 C ATOM 0 H ILE A 49 4.702 3.187 7.056 1.00 0.00 H new ATOM 0 HA ILE A 49 4.425 5.395 8.877 1.00 0.00 H new ATOM 0 HB ILE A 49 4.979 6.669 7.128 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.707 6.406 6.053 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.013 6.595 4.900 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.235 5.402 5.375 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.541 4.742 6.999 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.426 3.904 5.894 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.509 4.747 4.223 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.131 4.123 4.606 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.804 3.930 5.777 1.00 0.00 H new ATOM 607 N ARG A 50 1.730 4.219 7.471 1.00 0.00 N ATOM 608 CA ARG A 50 0.246 4.330 7.491 1.00 0.00 C ATOM 609 C ARG A 50 -0.197 4.480 8.942 1.00 0.00 C ATOM 610 O ARG A 50 -1.130 5.194 9.253 1.00 0.00 O ATOM 611 CB ARG A 50 -0.375 3.066 6.888 1.00 0.00 C ATOM 612 CG ARG A 50 0.032 2.947 5.418 1.00 0.00 C ATOM 613 CD ARG A 50 -1.116 2.331 4.616 1.00 0.00 C ATOM 614 NE ARG A 50 -0.794 2.394 3.163 1.00 0.00 N ATOM 615 CZ ARG A 50 -1.418 1.616 2.321 1.00 0.00 C ATOM 616 NH1 ARG A 50 -1.043 0.374 2.178 1.00 0.00 N ATOM 617 NH2 ARG A 50 -2.419 2.081 1.624 1.00 0.00 N ATOM 0 H ARG A 50 2.098 3.381 7.021 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.078 5.191 6.906 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.044 2.187 7.440 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.461 3.106 6.973 1.00 0.00 H new ATOM 0 HG2 ARG A 50 0.282 3.930 5.019 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.925 2.329 5.326 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.273 1.296 4.920 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -2.044 2.867 4.818 1.00 0.00 H new ATOM 0 HE ARG A 50 -0.085 3.046 2.826 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.262 0.011 2.724 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.531 -0.234 1.520 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -2.713 3.051 1.738 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -2.908 1.474 0.966 1.00 0.00 H new ATOM 631 N SER A 51 0.490 3.830 9.840 1.00 0.00 N ATOM 632 CA SER A 51 0.135 3.958 11.275 1.00 0.00 C ATOM 633 C SER A 51 0.613 5.329 11.742 1.00 0.00 C ATOM 634 O SER A 51 -0.028 5.994 12.531 1.00 0.00 O ATOM 635 CB SER A 51 0.833 2.863 12.084 1.00 0.00 C ATOM 636 OG SER A 51 0.381 2.913 13.431 1.00 0.00 O ATOM 0 H SER A 51 1.280 3.217 9.640 1.00 0.00 H new ATOM 0 HA SER A 51 -0.941 3.855 11.416 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.620 1.885 11.653 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.914 3.000 12.046 1.00 0.00 H new ATOM 0 HG SER A 51 0.825 2.212 13.951 1.00 0.00 H new ATOM 642 N HIS A 52 1.738 5.762 11.236 1.00 0.00 N ATOM 643 CA HIS A 52 2.261 7.101 11.622 1.00 0.00 C ATOM 644 C HIS A 52 1.170 8.140 11.368 1.00 0.00 C ATOM 645 O HIS A 52 0.969 9.051 12.148 1.00 0.00 O ATOM 646 CB HIS A 52 3.533 7.410 10.790 1.00 0.00 C ATOM 647 CG HIS A 52 3.500 8.818 10.233 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.437 9.777 10.585 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.628 9.447 9.376 1.00 0.00 C ATOM 650 CE1 HIS A 52 4.102 10.920 9.955 1.00 0.00 C ATOM 651 NE2 HIS A 52 3.004 10.774 9.207 1.00 0.00 N ATOM 0 H HIS A 52 2.315 5.245 10.573 1.00 0.00 H new ATOM 0 HA HIS A 52 2.530 7.123 12.678 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.418 7.285 11.415 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.617 6.695 9.971 1.00 0.00 H new ATOM 0 HD1 HIS A 52 5.234 9.642 11.207 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.777 8.979 8.904 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.655 11.844 10.044 1.00 0.00 H new ATOM 659 N ILE A 53 0.457 8.005 10.289 1.00 0.00 N ATOM 660 CA ILE A 53 -0.621 8.987 10.007 1.00 0.00 C ATOM 661 C ILE A 53 -1.763 8.709 10.969 1.00 0.00 C ATOM 662 O ILE A 53 -2.310 9.600 11.562 1.00 0.00 O ATOM 663 CB ILE A 53 -1.139 8.877 8.559 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.347 7.837 7.759 1.00 0.00 C ATOM 665 CG2 ILE A 53 -1.006 10.233 7.866 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.862 7.804 6.321 1.00 0.00 C ATOM 0 H ILE A 53 0.572 7.265 9.596 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.223 9.994 10.134 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.183 8.566 8.599 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.715 8.084 7.771 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.451 6.853 8.217 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.372 10.156 6.842 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -1.592 10.977 8.406 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.041 10.535 7.855 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -0.300 7.065 5.750 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.919 7.537 6.319 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -0.735 8.787 5.866 1.00 0.00 H new ATOM 678 N GLN A 54 -2.118 7.473 11.140 1.00 0.00 N ATOM 679 CA GLN A 54 -3.223 7.156 12.080 1.00 0.00 C ATOM 680 C GLN A 54 -3.005 7.910 13.386 1.00 0.00 C ATOM 681 O GLN A 54 -3.946 8.267 14.066 1.00 0.00 O ATOM 682 CB GLN A 54 -3.262 5.650 12.349 1.00 0.00 C ATOM 683 CG GLN A 54 -4.588 5.069 11.851 1.00 0.00 C ATOM 684 CD GLN A 54 -4.389 4.449 10.466 1.00 0.00 C ATOM 685 OE1 GLN A 54 -4.989 3.442 10.146 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.565 5.011 9.624 1.00 0.00 N ATOM 0 H GLN A 54 -1.695 6.671 10.673 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.173 7.460 11.639 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.428 5.160 11.847 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.148 5.459 13.416 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -4.951 4.315 12.549 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.345 5.852 11.805 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.061 5.856 9.891 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.425 4.605 8.699 1.00 0.00 H new ATOM 695 N THR A 55 -1.780 8.172 13.749 1.00 0.00 N ATOM 696 CA THR A 55 -1.551 8.918 15.012 1.00 0.00 C ATOM 697 C THR A 55 -1.812 10.397 14.764 1.00 0.00 C ATOM 698 O THR A 55 -2.597 11.022 15.448 1.00 0.00 O ATOM 699 CB THR A 55 -0.111 8.714 15.488 1.00 0.00 C ATOM 700 OG1 THR A 55 0.435 7.562 14.862 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.095 8.531 17.006 1.00 0.00 C ATOM 0 H THR A 55 -0.941 7.906 13.233 1.00 0.00 H new ATOM 0 HA THR A 55 -2.227 8.549 15.784 1.00 0.00 H new ATOM 0 HB THR A 55 0.487 9.587 15.224 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.358 7.431 15.165 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.931 8.386 17.344 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.513 9.417 17.484 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.692 7.659 17.274 1.00 0.00 H new ATOM 709 N HIS A 56 -1.176 10.959 13.781 1.00 0.00 N ATOM 710 CA HIS A 56 -1.404 12.389 13.484 1.00 0.00 C ATOM 711 C HIS A 56 -2.481 12.498 12.410 1.00 0.00 C ATOM 712 O HIS A 56 -2.532 13.440 11.644 1.00 0.00 O ATOM 713 CB HIS A 56 -0.076 13.026 13.060 1.00 0.00 C ATOM 714 CG HIS A 56 0.094 13.140 11.565 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.372 14.231 10.845 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.841 12.407 10.686 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.130 14.132 9.595 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.880 13.036 9.447 1.00 0.00 N ATOM 0 H HIS A 56 -0.508 10.487 13.171 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.758 12.930 14.362 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.003 14.020 13.502 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.746 12.436 13.466 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -0.981 14.971 11.195 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.331 11.473 10.920 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.053 14.851 8.810 1.00 0.00 H new ATOM 726 N LEU A 57 -3.348 11.519 12.362 1.00 0.00 N ATOM 727 CA LEU A 57 -4.439 11.521 11.358 1.00 0.00 C ATOM 728 C LEU A 57 -5.638 10.704 11.875 1.00 0.00 C ATOM 729 O LEU A 57 -6.657 10.623 11.219 1.00 0.00 O ATOM 730 CB LEU A 57 -3.918 10.898 10.058 1.00 0.00 C ATOM 731 CG LEU A 57 -4.818 11.286 8.883 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.133 12.779 8.947 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.088 10.978 7.574 1.00 0.00 C ATOM 0 H LEU A 57 -3.341 10.712 12.986 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.764 12.546 11.178 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.898 11.234 9.870 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -3.884 9.813 10.155 1.00 0.00 H new ATOM 0 HG LEU A 57 -5.748 10.720 8.932 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.774 13.052 8.109 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -5.645 13.003 9.883 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -4.205 13.349 8.895 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.722 11.251 6.731 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.161 11.550 7.531 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -3.860 9.913 7.526 1.00 0.00 H new