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 -160:sc= -2.71! USER MOD Set 1.2: A 39 CYS SG : rot 103:sc= -0.584 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -8.69! C(o=-18!,f=-17!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -6.45! C(o=-18!,f=-16!) 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 178:sc= 0 (180deg=-0.000541) USER MOD Single : A 30 LYS NZ :NH3+ 156:sc= -0.0496 (180deg=-0.913) USER MOD Single : A 31 THR OG1 : rot 82:sc= 0.531 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.598 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= -0.636 K(o=-0.64,f=-3.2!) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -5.83! C(o=-5.8!,f=-3.5!) USER MOD Single : A 55 THR OG1 : rot -47:sc= 0.33 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.691 7.526 6.079 1.00 0.00 N ATOM 93 CA ILE A 20 -5.234 7.214 6.057 1.00 0.00 C ATOM 94 C ILE A 20 -4.836 6.754 4.658 1.00 0.00 C ATOM 95 O ILE A 20 -3.813 7.144 4.130 1.00 0.00 O ATOM 96 CB ILE A 20 -4.927 6.100 7.059 1.00 0.00 C ATOM 97 CG1 ILE A 20 -5.923 6.164 8.218 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.508 6.279 7.601 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.882 7.557 8.844 1.00 0.00 C ATOM 0 HA ILE A 20 -4.672 8.108 6.326 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.010 5.134 6.561 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.929 5.943 7.861 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.677 5.410 8.965 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.289 5.485 8.315 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.795 6.233 6.777 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.427 7.246 8.097 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.591 7.606 9.670 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.877 7.760 9.215 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.148 8.301 8.093 1.00 0.00 H new ATOM 111 N ASP A 21 -5.639 5.929 4.055 1.00 0.00 N ATOM 112 CA ASP A 21 -5.315 5.440 2.686 1.00 0.00 C ATOM 113 C ASP A 21 -5.459 6.595 1.695 1.00 0.00 C ATOM 114 O ASP A 21 -4.959 6.547 0.589 1.00 0.00 O ATOM 115 CB ASP A 21 -6.275 4.313 2.301 1.00 0.00 C ATOM 116 CG ASP A 21 -5.710 2.976 2.784 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.749 2.736 3.979 1.00 0.00 O ATOM 118 OD2 ASP A 21 -5.246 2.216 1.950 1.00 0.00 O ATOM 0 H ASP A 21 -6.508 5.570 4.450 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.293 5.062 2.665 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.255 4.488 2.745 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.414 4.292 1.220 1.00 0.00 H new ATOM 123 N LYS A 22 -6.140 7.635 2.090 1.00 0.00 N ATOM 124 CA LYS A 22 -6.320 8.801 1.181 1.00 0.00 C ATOM 125 C LYS A 22 -5.160 9.782 1.370 1.00 0.00 C ATOM 126 O LYS A 22 -5.128 10.840 0.776 1.00 0.00 O ATOM 127 CB LYS A 22 -7.639 9.500 1.512 1.00 0.00 C ATOM 128 CG LYS A 22 -8.072 10.364 0.327 1.00 0.00 C ATOM 129 CD LYS A 22 -8.346 11.790 0.809 1.00 0.00 C ATOM 130 CE LYS A 22 -9.826 11.930 1.173 1.00 0.00 C ATOM 131 NZ LYS A 22 -10.499 12.817 0.182 1.00 0.00 N ATOM 0 H LYS A 22 -6.580 7.727 3.005 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.337 8.458 0.147 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.408 8.761 1.736 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.522 10.118 2.402 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.294 10.370 -0.436 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.967 9.946 -0.134 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.724 12.018 1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -8.083 12.506 0.030 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -10.303 10.950 1.183 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -9.927 12.344 2.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.505 12.913 0.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.049 13.755 0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.413 12.403 -0.768 1.00 0.00 H new ATOM 145 N TYR A 23 -4.206 9.437 2.193 1.00 0.00 N ATOM 146 CA TYR A 23 -3.051 10.351 2.414 1.00 0.00 C ATOM 147 C TYR A 23 -1.774 9.522 2.554 1.00 0.00 C ATOM 148 O TYR A 23 -0.903 9.832 3.343 1.00 0.00 O ATOM 149 CB TYR A 23 -3.277 11.161 3.694 1.00 0.00 C ATOM 150 CG TYR A 23 -4.020 12.432 3.360 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.557 13.266 2.334 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.172 12.778 4.077 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.247 14.446 2.028 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.861 13.957 3.769 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.398 14.791 2.745 1.00 0.00 C ATOM 156 OH TYR A 23 -6.078 15.953 2.442 1.00 0.00 O ATOM 0 H TYR A 23 -4.177 8.564 2.720 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.956 11.032 1.568 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.846 10.573 4.414 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.321 11.398 4.161 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.669 13.000 1.780 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.529 12.135 4.868 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -3.890 15.090 1.238 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.750 14.223 4.322 1.00 0.00 H new ATOM 0 HH TYR A 23 -6.854 16.041 3.033 1.00 0.00 H new ATOM 166 N VAL A 24 -1.656 8.469 1.793 1.00 0.00 N ATOM 167 CA VAL A 24 -0.435 7.618 1.879 1.00 0.00 C ATOM 168 C VAL A 24 0.146 7.422 0.478 1.00 0.00 C ATOM 169 O VAL A 24 -0.490 6.865 -0.395 1.00 0.00 O ATOM 170 CB VAL A 24 -0.803 6.258 2.473 1.00 0.00 C ATOM 171 CG1 VAL A 24 0.370 5.293 2.304 1.00 0.00 C ATOM 172 CG2 VAL A 24 -1.118 6.419 3.961 1.00 0.00 C ATOM 0 H VAL A 24 -2.353 8.161 1.115 1.00 0.00 H new ATOM 0 HA VAL A 24 0.304 8.104 2.516 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.677 5.862 1.957 1.00 0.00 H new ATOM 0 HG11 VAL A 24 0.108 4.324 2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.596 5.177 1.244 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.245 5.689 2.820 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.380 5.449 4.384 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.244 6.816 4.477 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.955 7.107 4.083 1.00 0.00 H new ATOM 182 N LYS A 25 1.348 7.874 0.255 1.00 0.00 N ATOM 183 CA LYS A 25 1.965 7.710 -1.091 1.00 0.00 C ATOM 184 C LYS A 25 2.861 6.472 -1.096 1.00 0.00 C ATOM 185 O LYS A 25 4.050 6.552 -0.861 1.00 0.00 O ATOM 186 CB LYS A 25 2.800 8.947 -1.425 1.00 0.00 C ATOM 187 CG LYS A 25 3.455 8.765 -2.796 1.00 0.00 C ATOM 188 CD LYS A 25 2.416 8.997 -3.894 1.00 0.00 C ATOM 189 CE LYS A 25 2.459 10.460 -4.339 1.00 0.00 C ATOM 190 NZ LYS A 25 2.752 10.526 -5.798 1.00 0.00 N ATOM 0 H LYS A 25 1.929 8.349 0.945 1.00 0.00 H new ATOM 0 HA LYS A 25 1.179 7.591 -1.837 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.169 9.836 -1.427 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.564 9.100 -0.663 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.283 9.465 -2.911 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.872 7.761 -2.881 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.616 8.342 -4.742 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.421 8.747 -3.526 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.506 10.944 -4.126 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.223 10.999 -3.779 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.781 11.520 -6.102 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.671 10.079 -5.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.008 10.025 -6.325 1.00 0.00 H new ATOM 204 N GLU A 26 2.299 5.324 -1.363 1.00 0.00 N ATOM 205 CA GLU A 26 3.118 4.081 -1.387 1.00 0.00 C ATOM 206 C GLU A 26 3.800 3.952 -2.749 1.00 0.00 C ATOM 207 O GLU A 26 3.155 3.745 -3.758 1.00 0.00 O ATOM 208 CB GLU A 26 2.215 2.869 -1.151 1.00 0.00 C ATOM 209 CG GLU A 26 1.031 2.921 -2.119 1.00 0.00 C ATOM 210 CD GLU A 26 0.939 1.600 -2.886 1.00 0.00 C ATOM 211 OE1 GLU A 26 0.887 0.565 -2.241 1.00 0.00 O ATOM 212 OE2 GLU A 26 0.923 1.645 -4.105 1.00 0.00 O ATOM 0 H GLU A 26 1.308 5.195 -1.565 1.00 0.00 H new ATOM 0 HA GLU A 26 3.874 4.126 -0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.779 1.948 -1.298 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.857 2.863 -0.121 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.107 3.100 -1.570 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.154 3.750 -2.816 1.00 0.00 H new ATOM 219 N MET A 27 5.098 4.074 -2.789 1.00 0.00 N ATOM 220 CA MET A 27 5.813 3.958 -4.090 1.00 0.00 C ATOM 221 C MET A 27 6.292 2.515 -4.283 1.00 0.00 C ATOM 222 O MET A 27 6.837 1.918 -3.370 1.00 0.00 O ATOM 223 CB MET A 27 7.018 4.901 -4.093 1.00 0.00 C ATOM 224 CG MET A 27 6.618 6.244 -3.483 1.00 0.00 C ATOM 225 SD MET A 27 7.739 7.536 -4.077 1.00 0.00 S ATOM 226 CE MET A 27 6.562 8.371 -5.169 1.00 0.00 C ATOM 0 H MET A 27 5.693 4.249 -1.979 1.00 0.00 H new ATOM 0 HA MET A 27 5.138 4.227 -4.902 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.838 4.462 -3.525 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.377 5.045 -5.112 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.590 6.487 -3.754 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.656 6.187 -2.395 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.040 9.239 -5.623 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.240 7.683 -5.951 1.00 0.00 H new ATOM 0 HE3 MET A 27 5.696 8.694 -4.591 1.00 0.00 H new ATOM 236 N PRO A 28 6.087 1.995 -5.469 1.00 0.00 N ATOM 237 CA PRO A 28 6.492 0.620 -5.804 1.00 0.00 C ATOM 238 C PRO A 28 8.012 0.545 -5.928 1.00 0.00 C ATOM 239 O PRO A 28 8.587 -0.520 -6.034 1.00 0.00 O ATOM 240 CB PRO A 28 5.794 0.349 -7.140 1.00 0.00 C ATOM 241 CG PRO A 28 5.488 1.731 -7.757 1.00 0.00 C ATOM 242 CD PRO A 28 5.457 2.731 -6.586 1.00 0.00 C ATOM 0 HA PRO A 28 6.217 -0.116 -5.049 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.432 -0.239 -7.800 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.878 -0.222 -6.991 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.250 2.009 -8.485 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.533 1.719 -8.283 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.007 3.642 -6.824 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.437 3.029 -6.343 1.00 0.00 H new ATOM 250 N ASP A 29 8.667 1.671 -5.892 1.00 0.00 N ATOM 251 CA ASP A 29 10.148 1.673 -5.979 1.00 0.00 C ATOM 252 C ASP A 29 10.718 1.552 -4.565 1.00 0.00 C ATOM 253 O ASP A 29 11.878 1.816 -4.333 1.00 0.00 O ATOM 254 CB ASP A 29 10.622 2.981 -6.617 1.00 0.00 C ATOM 255 CG ASP A 29 9.873 4.158 -5.987 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.513 4.051 -4.826 1.00 0.00 O ATOM 257 OD2 ASP A 29 9.672 5.143 -6.676 1.00 0.00 O ATOM 0 H ASP A 29 8.236 2.592 -5.806 1.00 0.00 H new ATOM 0 HA ASP A 29 10.489 0.837 -6.590 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.696 3.100 -6.472 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.446 2.958 -7.692 1.00 0.00 H new ATOM 262 N LYS A 30 9.894 1.159 -3.622 1.00 0.00 N ATOM 263 CA LYS A 30 10.348 1.013 -2.215 1.00 0.00 C ATOM 264 C LYS A 30 10.407 2.390 -1.557 1.00 0.00 C ATOM 265 O LYS A 30 11.447 2.830 -1.109 1.00 0.00 O ATOM 266 CB LYS A 30 11.727 0.365 -2.183 1.00 0.00 C ATOM 267 CG LYS A 30 11.730 -0.887 -3.060 1.00 0.00 C ATOM 268 CD LYS A 30 10.933 -1.996 -2.370 1.00 0.00 C ATOM 269 CE LYS A 30 10.275 -2.885 -3.427 1.00 0.00 C ATOM 270 NZ LYS A 30 11.258 -3.177 -4.510 1.00 0.00 N ATOM 0 H LYS A 30 8.912 0.931 -3.777 1.00 0.00 H new ATOM 0 HA LYS A 30 9.647 0.381 -1.670 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.479 1.070 -2.537 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.993 0.104 -1.159 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.294 -0.663 -4.033 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.754 -1.217 -3.238 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.591 -2.591 -1.737 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.173 -1.562 -1.720 1.00 0.00 H new ATOM 0 HE2 LYS A 30 9.930 -3.814 -2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 30 9.398 -2.388 -3.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.992 -4.059 -4.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.261 -2.395 -5.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 12.208 -3.280 -4.098 1.00 0.00 H new ATOM 284 N THR A 31 9.299 3.075 -1.497 1.00 0.00 N ATOM 285 CA THR A 31 9.295 4.423 -0.868 1.00 0.00 C ATOM 286 C THR A 31 7.934 4.698 -0.230 1.00 0.00 C ATOM 287 O THR A 31 7.028 3.891 -0.294 1.00 0.00 O ATOM 288 CB THR A 31 9.580 5.481 -1.932 1.00 0.00 C ATOM 289 OG1 THR A 31 10.475 4.951 -2.900 1.00 0.00 O ATOM 290 CG2 THR A 31 10.202 6.713 -1.276 1.00 0.00 C ATOM 0 H THR A 31 8.398 2.759 -1.856 1.00 0.00 H new ATOM 0 HA THR A 31 10.065 4.460 -0.097 1.00 0.00 H new ATOM 0 HB THR A 31 8.648 5.766 -2.420 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.975 4.408 -3.545 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.405 7.467 -2.037 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.511 7.120 -0.537 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.134 6.433 -0.786 1.00 0.00 H new ATOM 298 N PHE A 32 7.786 5.839 0.386 1.00 0.00 N ATOM 299 CA PHE A 32 6.489 6.185 1.031 1.00 0.00 C ATOM 300 C PHE A 32 6.434 7.695 1.251 1.00 0.00 C ATOM 301 O PHE A 32 7.448 8.338 1.438 1.00 0.00 O ATOM 302 CB PHE A 32 6.376 5.467 2.379 1.00 0.00 C ATOM 303 CG PHE A 32 5.476 4.264 2.235 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.085 4.420 2.283 1.00 0.00 C ATOM 305 CD2 PHE A 32 6.033 2.993 2.053 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.251 3.305 2.148 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.198 1.876 1.918 1.00 0.00 C ATOM 308 CZ PHE A 32 3.808 2.032 1.966 1.00 0.00 C ATOM 0 H PHE A 32 8.512 6.550 0.470 1.00 0.00 H new ATOM 0 HA PHE A 32 5.664 5.873 0.390 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.363 5.157 2.722 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.976 6.146 3.132 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.656 5.401 2.424 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.106 2.873 2.017 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.178 3.425 2.184 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.627 0.895 1.777 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.164 1.171 1.863 1.00 0.00 H new ATOM 318 N GLU A 33 5.266 8.273 1.225 1.00 0.00 N ATOM 319 CA GLU A 33 5.173 9.745 1.428 1.00 0.00 C ATOM 320 C GLU A 33 3.811 10.112 2.022 1.00 0.00 C ATOM 321 O GLU A 33 2.821 10.198 1.324 1.00 0.00 O ATOM 322 CB GLU A 33 5.344 10.454 0.083 1.00 0.00 C ATOM 323 CG GLU A 33 6.501 11.450 0.174 1.00 0.00 C ATOM 324 CD GLU A 33 7.641 10.994 -0.739 1.00 0.00 C ATOM 325 OE1 GLU A 33 7.350 10.423 -1.777 1.00 0.00 O ATOM 326 OE2 GLU A 33 8.786 11.224 -0.384 1.00 0.00 O ATOM 0 H GLU A 33 4.378 7.794 1.073 1.00 0.00 H new ATOM 0 HA GLU A 33 5.958 10.058 2.116 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.540 9.724 -0.702 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.424 10.973 -0.186 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.163 12.444 -0.118 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.852 11.522 1.203 1.00 0.00 H new ATOM 333 N CYS A 34 3.760 10.348 3.305 1.00 0.00 N ATOM 334 CA CYS A 34 2.471 10.731 3.943 1.00 0.00 C ATOM 335 C CYS A 34 1.923 11.965 3.221 1.00 0.00 C ATOM 336 O CYS A 34 2.417 13.063 3.386 1.00 0.00 O ATOM 337 CB CYS A 34 2.728 11.054 5.417 1.00 0.00 C ATOM 338 SG CYS A 34 1.165 11.263 6.304 1.00 0.00 S ATOM 0 H CYS A 34 4.557 10.292 3.939 1.00 0.00 H new ATOM 0 HA CYS A 34 1.748 9.918 3.876 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.308 10.253 5.875 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.323 11.964 5.497 1.00 0.00 H new ATOM 0 HG CYS A 34 1.374 11.929 7.400 1.00 0.00 H new ATOM 343 N LEU A 35 0.923 11.789 2.402 1.00 0.00 N ATOM 344 CA LEU A 35 0.360 12.943 1.642 1.00 0.00 C ATOM 345 C LEU A 35 -0.494 13.836 2.549 1.00 0.00 C ATOM 346 O LEU A 35 -1.144 14.751 2.084 1.00 0.00 O ATOM 347 CB LEU A 35 -0.505 12.417 0.496 1.00 0.00 C ATOM 348 CG LEU A 35 0.318 11.464 -0.370 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.488 10.193 -0.639 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.652 12.145 -1.700 1.00 0.00 C ATOM 0 H LEU A 35 0.469 10.893 2.225 1.00 0.00 H new ATOM 0 HA LEU A 35 1.187 13.536 1.252 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.379 11.901 0.894 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.872 13.247 -0.107 1.00 0.00 H new ATOM 0 HG LEU A 35 1.240 11.206 0.150 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.099 9.514 -1.257 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.728 9.708 0.307 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.411 10.450 -1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.239 11.466 -2.319 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.271 12.402 -2.219 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.226 13.052 -1.510 1.00 0.00 H new ATOM 362 N PHE A 36 -0.506 13.596 3.831 1.00 0.00 N ATOM 363 CA PHE A 36 -1.327 14.461 4.724 1.00 0.00 C ATOM 364 C PHE A 36 -0.781 15.893 4.672 1.00 0.00 C ATOM 365 O PHE A 36 0.417 16.093 4.634 1.00 0.00 O ATOM 366 CB PHE A 36 -1.247 13.934 6.156 1.00 0.00 C ATOM 367 CG PHE A 36 -2.063 14.817 7.069 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.528 16.018 7.544 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.349 14.425 7.453 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.278 16.829 8.402 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.101 15.233 8.311 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.566 16.436 8.787 1.00 0.00 C ATOM 0 H PHE A 36 0.010 12.848 4.295 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.366 14.452 4.395 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.617 12.910 6.198 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.209 13.911 6.488 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.534 16.320 7.248 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.762 13.497 7.086 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.864 17.757 8.767 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.094 14.929 8.607 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.146 17.060 9.450 1.00 0.00 H new ATOM 382 N PRO A 37 -1.675 16.850 4.670 1.00 0.00 N ATOM 383 CA PRO A 37 -1.302 18.274 4.616 1.00 0.00 C ATOM 384 C PRO A 37 -0.765 18.732 5.971 1.00 0.00 C ATOM 385 O PRO A 37 -1.476 18.780 6.954 1.00 0.00 O ATOM 386 CB PRO A 37 -2.613 18.981 4.261 1.00 0.00 C ATOM 387 CG PRO A 37 -3.751 18.017 4.672 1.00 0.00 C ATOM 388 CD PRO A 37 -3.131 16.607 4.730 1.00 0.00 C ATOM 0 HA PRO A 37 -0.513 18.488 3.895 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -2.698 19.931 4.789 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -2.658 19.204 3.195 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.167 18.298 5.640 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.568 18.052 3.952 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.411 16.086 5.646 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.467 15.990 3.897 1.00 0.00 H new ATOM 396 N GLY A 38 0.495 19.051 6.027 1.00 0.00 N ATOM 397 CA GLY A 38 1.103 19.486 7.312 1.00 0.00 C ATOM 398 C GLY A 38 2.186 18.480 7.691 1.00 0.00 C ATOM 399 O GLY A 38 3.067 18.762 8.479 1.00 0.00 O ATOM 0 H GLY A 38 1.134 19.029 5.233 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.529 20.484 7.212 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.344 19.540 8.093 1.00 0.00 H new ATOM 403 N CYS A 39 2.126 17.303 7.126 1.00 0.00 N ATOM 404 CA CYS A 39 3.150 16.269 7.440 1.00 0.00 C ATOM 405 C CYS A 39 4.492 16.681 6.832 1.00 0.00 C ATOM 406 O CYS A 39 4.569 17.595 6.034 1.00 0.00 O ATOM 407 CB CYS A 39 2.720 14.931 6.841 1.00 0.00 C ATOM 408 SG CYS A 39 3.623 13.586 7.649 1.00 0.00 S ATOM 0 H CYS A 39 1.410 17.015 6.460 1.00 0.00 H new ATOM 0 HA CYS A 39 3.250 16.174 8.521 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.647 14.791 6.970 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.916 14.921 5.769 1.00 0.00 H new ATOM 0 HG CYS A 39 2.844 12.992 8.503 1.00 0.00 H new ATOM 413 N THR A 40 5.548 16.010 7.196 1.00 0.00 N ATOM 414 CA THR A 40 6.882 16.357 6.633 1.00 0.00 C ATOM 415 C THR A 40 7.834 15.176 6.826 1.00 0.00 C ATOM 416 O THR A 40 9.033 15.342 6.914 1.00 0.00 O ATOM 417 CB THR A 40 7.439 17.585 7.359 1.00 0.00 C ATOM 418 OG1 THR A 40 6.377 18.279 7.997 1.00 0.00 O ATOM 419 CG2 THR A 40 8.122 18.510 6.350 1.00 0.00 C ATOM 0 H THR A 40 5.545 15.235 7.860 1.00 0.00 H new ATOM 0 HA THR A 40 6.784 16.578 5.570 1.00 0.00 H new ATOM 0 HB THR A 40 8.166 17.267 8.107 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.733 19.064 8.463 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.518 19.384 6.867 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.938 17.977 5.862 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.398 18.830 5.601 1.00 0.00 H new ATOM 427 N LYS A 41 7.308 13.982 6.900 1.00 0.00 N ATOM 428 CA LYS A 41 8.191 12.797 7.093 1.00 0.00 C ATOM 429 C LYS A 41 7.848 11.717 6.064 1.00 0.00 C ATOM 430 O LYS A 41 6.740 11.221 6.014 1.00 0.00 O ATOM 431 CB LYS A 41 7.987 12.239 8.502 1.00 0.00 C ATOM 432 CG LYS A 41 9.013 11.135 8.767 1.00 0.00 C ATOM 433 CD LYS A 41 10.027 11.618 9.807 1.00 0.00 C ATOM 434 CE LYS A 41 9.309 11.906 11.126 1.00 0.00 C ATOM 435 NZ LYS A 41 10.312 12.254 12.173 1.00 0.00 N ATOM 0 H LYS A 41 6.311 13.778 6.835 1.00 0.00 H new ATOM 0 HA LYS A 41 9.230 13.098 6.962 1.00 0.00 H new ATOM 0 HB2 LYS A 41 8.095 13.035 9.239 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.977 11.844 8.605 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.511 10.236 9.124 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.524 10.869 7.842 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.797 10.862 9.958 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.529 12.517 9.450 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.603 12.727 10.996 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.732 11.035 11.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.824 12.450 13.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.969 11.458 12.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.844 13.097 11.877 1.00 0.00 H new ATOM 449 N THR A 42 8.796 11.343 5.246 1.00 0.00 N ATOM 450 CA THR A 42 8.532 10.288 4.227 1.00 0.00 C ATOM 451 C THR A 42 9.268 9.008 4.627 1.00 0.00 C ATOM 452 O THR A 42 10.247 9.044 5.345 1.00 0.00 O ATOM 453 CB THR A 42 9.033 10.756 2.859 1.00 0.00 C ATOM 454 OG1 THR A 42 10.435 10.539 2.771 1.00 0.00 O ATOM 455 CG2 THR A 42 8.730 12.244 2.682 1.00 0.00 C ATOM 0 H THR A 42 9.742 11.724 5.240 1.00 0.00 H new ATOM 0 HA THR A 42 7.461 10.096 4.171 1.00 0.00 H new ATOM 0 HB THR A 42 8.528 10.192 2.074 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.758 10.837 1.895 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.088 12.575 1.707 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.654 12.407 2.748 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.232 12.813 3.465 1.00 0.00 H new ATOM 463 N PHE A 43 8.804 7.875 4.175 1.00 0.00 N ATOM 464 CA PHE A 43 9.482 6.600 4.541 1.00 0.00 C ATOM 465 C PHE A 43 9.693 5.756 3.282 1.00 0.00 C ATOM 466 O PHE A 43 9.739 6.269 2.181 1.00 0.00 O ATOM 467 CB PHE A 43 8.614 5.826 5.539 1.00 0.00 C ATOM 468 CG PHE A 43 7.833 6.797 6.395 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.767 7.518 5.841 1.00 0.00 C ATOM 470 CD2 PHE A 43 8.171 6.971 7.742 1.00 0.00 C ATOM 471 CE1 PHE A 43 6.042 8.415 6.633 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.444 7.866 8.535 1.00 0.00 C ATOM 473 CZ PHE A 43 6.379 8.588 7.981 1.00 0.00 C ATOM 0 H PHE A 43 7.988 7.777 3.571 1.00 0.00 H new ATOM 0 HA PHE A 43 10.448 6.819 4.997 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.931 5.165 5.005 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.241 5.195 6.168 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.505 7.381 4.802 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.992 6.415 8.169 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.223 8.974 6.205 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.704 8.000 9.575 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.818 9.278 8.594 1.00 0.00 H new ATOM 483 N LYS A 44 9.824 4.467 3.431 1.00 0.00 N ATOM 484 CA LYS A 44 10.034 3.600 2.237 1.00 0.00 C ATOM 485 C LYS A 44 9.866 2.131 2.629 1.00 0.00 C ATOM 486 O LYS A 44 10.354 1.690 3.650 1.00 0.00 O ATOM 487 CB LYS A 44 11.444 3.824 1.688 1.00 0.00 C ATOM 488 CG LYS A 44 12.443 3.874 2.846 1.00 0.00 C ATOM 489 CD LYS A 44 13.690 3.066 2.482 1.00 0.00 C ATOM 490 CE LYS A 44 13.415 1.577 2.703 1.00 0.00 C ATOM 491 NZ LYS A 44 14.070 0.785 1.623 1.00 0.00 N ATOM 0 H LYS A 44 9.795 3.977 4.325 1.00 0.00 H new ATOM 0 HA LYS A 44 9.300 3.854 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.709 3.021 1.000 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.481 4.755 1.122 1.00 0.00 H new ATOM 0 HG2 LYS A 44 12.716 4.907 3.060 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.987 3.471 3.751 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.962 3.246 1.442 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.535 3.385 3.093 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.794 1.267 3.677 1.00 0.00 H new ATOM 0 HE3 LYS A 44 12.341 1.391 2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 13.883 -0.227 1.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.688 1.075 0.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.096 0.954 1.642 1.00 0.00 H new ATOM 505 N ARG A 45 9.179 1.369 1.821 1.00 0.00 N ATOM 506 CA ARG A 45 8.979 -0.073 2.142 1.00 0.00 C ATOM 507 C ARG A 45 8.636 -0.223 3.625 1.00 0.00 C ATOM 508 O ARG A 45 9.422 -0.720 4.407 1.00 0.00 O ATOM 509 CB ARG A 45 10.262 -0.848 1.834 1.00 0.00 C ATOM 510 CG ARG A 45 9.988 -2.350 1.934 1.00 0.00 C ATOM 511 CD ARG A 45 9.243 -2.819 0.682 1.00 0.00 C ATOM 512 NE ARG A 45 7.830 -3.136 1.034 1.00 0.00 N ATOM 513 CZ ARG A 45 6.858 -2.415 0.544 1.00 0.00 C ATOM 514 NH1 ARG A 45 6.666 -2.368 -0.745 1.00 0.00 N ATOM 515 NH2 ARG A 45 6.078 -1.741 1.345 1.00 0.00 N ATOM 0 H ARG A 45 8.747 1.683 0.952 1.00 0.00 H new ATOM 0 HA ARG A 45 8.162 -0.469 1.538 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.619 -0.599 0.835 1.00 0.00 H new ATOM 0 HB3 ARG A 45 11.048 -0.564 2.534 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.926 -2.895 2.037 1.00 0.00 H new ATOM 0 HG3 ARG A 45 9.396 -2.564 2.824 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.273 -2.044 -0.084 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.731 -3.699 0.264 1.00 0.00 H new ATOM 0 HE ARG A 45 7.622 -3.916 1.658 1.00 0.00 H new ATOM 0 HH11 ARG A 45 7.275 -2.895 -1.371 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.906 -1.805 -1.127 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.228 -1.778 2.353 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.319 -1.178 0.963 1.00 0.00 H new ATOM 529 N ARG A 46 7.468 0.204 4.020 1.00 0.00 N ATOM 530 CA ARG A 46 7.078 0.085 5.453 1.00 0.00 C ATOM 531 C ARG A 46 5.608 0.477 5.615 1.00 0.00 C ATOM 532 O ARG A 46 5.189 1.539 5.200 1.00 0.00 O ATOM 533 CB ARG A 46 7.952 1.013 6.298 1.00 0.00 C ATOM 534 CG ARG A 46 8.551 0.227 7.466 1.00 0.00 C ATOM 535 CD ARG A 46 10.077 0.291 7.396 1.00 0.00 C ATOM 536 NE ARG A 46 10.660 -0.605 8.433 1.00 0.00 N ATOM 537 CZ ARG A 46 11.700 -1.341 8.150 1.00 0.00 C ATOM 538 NH1 ARG A 46 11.583 -2.346 7.324 1.00 0.00 N ATOM 539 NH2 ARG A 46 12.857 -1.073 8.689 1.00 0.00 N ATOM 0 H ARG A 46 6.768 0.630 3.413 1.00 0.00 H new ATOM 0 HA ARG A 46 7.217 -0.944 5.784 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.748 1.438 5.686 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.359 1.847 6.673 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.202 0.640 8.413 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.218 -0.810 7.429 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.419 -0.010 6.406 1.00 0.00 H new ATOM 0 HD3 ARG A 46 10.416 1.315 7.553 1.00 0.00 H new ATOM 0 HE ARG A 46 10.246 -0.643 9.365 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.679 -2.555 6.900 1.00 0.00 H new ATOM 0 HH12 ARG A 46 12.396 -2.921 7.103 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.950 -0.287 9.333 1.00 0.00 H new ATOM 0 HH22 ARG A 46 13.669 -1.649 8.467 1.00 0.00 H new ATOM 553 N TYR A 47 4.824 -0.370 6.223 1.00 0.00 N ATOM 554 CA TYR A 47 3.383 -0.044 6.418 1.00 0.00 C ATOM 555 C TYR A 47 3.189 0.465 7.840 1.00 0.00 C ATOM 556 O TYR A 47 2.095 0.456 8.370 1.00 0.00 O ATOM 557 CB TYR A 47 2.505 -1.291 6.227 1.00 0.00 C ATOM 558 CG TYR A 47 3.360 -2.500 5.935 1.00 0.00 C ATOM 559 CD1 TYR A 47 3.854 -3.276 6.992 1.00 0.00 C ATOM 560 CD2 TYR A 47 3.656 -2.840 4.615 1.00 0.00 C ATOM 561 CE1 TYR A 47 4.646 -4.399 6.721 1.00 0.00 C ATOM 562 CE2 TYR A 47 4.448 -3.962 4.343 1.00 0.00 C ATOM 563 CZ TYR A 47 4.943 -4.742 5.395 1.00 0.00 C ATOM 564 OH TYR A 47 5.723 -5.849 5.128 1.00 0.00 O ATOM 0 H TYR A 47 5.119 -1.274 6.593 1.00 0.00 H new ATOM 0 HA TYR A 47 3.093 0.708 5.684 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.912 -1.466 7.124 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.804 -1.128 5.408 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.625 -3.009 8.013 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.275 -2.238 3.803 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.027 -5.000 7.533 1.00 0.00 H new ATOM 0 HE2 TYR A 47 4.677 -4.226 3.321 1.00 0.00 H new ATOM 0 HH TYR A 47 5.832 -5.946 4.159 1.00 0.00 H new ATOM 574 N ASN A 48 4.241 0.902 8.467 1.00 0.00 N ATOM 575 CA ASN A 48 4.110 1.401 9.855 1.00 0.00 C ATOM 576 C ASN A 48 3.868 2.907 9.812 1.00 0.00 C ATOM 577 O ASN A 48 3.352 3.499 10.743 1.00 0.00 O ATOM 578 CB ASN A 48 5.391 1.104 10.635 1.00 0.00 C ATOM 579 CG ASN A 48 5.840 -0.331 10.355 1.00 0.00 C ATOM 580 OD1 ASN A 48 6.958 -0.561 9.937 1.00 0.00 O ATOM 581 ND2 ASN A 48 5.007 -1.314 10.567 1.00 0.00 N ATOM 0 H ASN A 48 5.183 0.934 8.078 1.00 0.00 H new ATOM 0 HA ASN A 48 3.275 0.905 10.350 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.175 1.804 10.347 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.219 1.240 11.703 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.294 -2.275 10.382 1.00 0.00 H new ATOM 0 HD22 ASN A 48 4.069 -1.121 10.918 1.00 0.00 H new ATOM 588 N ILE A 49 4.227 3.529 8.725 1.00 0.00 N ATOM 589 CA ILE A 49 4.009 4.997 8.611 1.00 0.00 C ATOM 590 C ILE A 49 2.500 5.245 8.575 1.00 0.00 C ATOM 591 O ILE A 49 2.012 6.246 9.062 1.00 0.00 O ATOM 592 CB ILE A 49 4.705 5.566 7.347 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.689 5.848 6.233 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.753 4.582 6.819 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.101 4.534 5.726 1.00 0.00 C ATOM 0 H ILE A 49 4.660 3.087 7.914 1.00 0.00 H new ATOM 0 HA ILE A 49 4.448 5.510 9.466 1.00 0.00 H new ATOM 0 HB ILE A 49 5.188 6.499 7.637 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.894 6.492 6.608 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.172 6.381 5.414 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.230 4.999 5.932 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.506 4.406 7.587 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.270 3.639 6.561 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.380 4.739 4.935 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.900 3.905 5.334 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.602 4.018 6.546 1.00 0.00 H new ATOM 607 N ARG A 50 1.756 4.326 8.018 1.00 0.00 N ATOM 608 CA ARG A 50 0.281 4.499 7.973 1.00 0.00 C ATOM 609 C ARG A 50 -0.217 4.701 9.401 1.00 0.00 C ATOM 610 O ARG A 50 -1.057 5.535 9.665 1.00 0.00 O ATOM 611 CB ARG A 50 -0.368 3.251 7.371 1.00 0.00 C ATOM 612 CG ARG A 50 -0.414 3.383 5.848 1.00 0.00 C ATOM 613 CD ARG A 50 -1.649 2.656 5.311 1.00 0.00 C ATOM 614 NE ARG A 50 -1.661 1.258 5.825 1.00 0.00 N ATOM 615 CZ ARG A 50 -1.631 0.256 4.990 1.00 0.00 C ATOM 616 NH1 ARG A 50 -0.489 -0.168 4.521 1.00 0.00 N ATOM 617 NH2 ARG A 50 -2.742 -0.321 4.623 1.00 0.00 N ATOM 0 H ARG A 50 2.108 3.467 7.595 1.00 0.00 H new ATOM 0 HA ARG A 50 0.020 5.359 7.357 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.197 2.363 7.653 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.376 3.126 7.766 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -0.446 4.435 5.564 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.490 2.961 5.408 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.555 3.177 5.621 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.639 2.655 4.221 1.00 0.00 H new ATOM 0 HE ARG A 50 -1.693 1.084 6.830 1.00 0.00 H new ATOM 0 HH11 ARG A 50 0.379 0.284 4.807 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.465 -0.951 3.868 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.634 0.011 4.989 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -2.718 -1.104 3.970 1.00 0.00 H new ATOM 631 N SER A 51 0.314 3.951 10.330 1.00 0.00 N ATOM 632 CA SER A 51 -0.111 4.115 11.745 1.00 0.00 C ATOM 633 C SER A 51 0.261 5.525 12.194 1.00 0.00 C ATOM 634 O SER A 51 -0.524 6.224 12.806 1.00 0.00 O ATOM 635 CB SER A 51 0.608 3.089 12.622 1.00 0.00 C ATOM 636 OG SER A 51 -0.314 2.080 13.018 1.00 0.00 O ATOM 0 H SER A 51 1.022 3.235 10.168 1.00 0.00 H new ATOM 0 HA SER A 51 -1.186 3.961 11.836 1.00 0.00 H new ATOM 0 HB2 SER A 51 1.439 2.644 12.074 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.030 3.577 13.500 1.00 0.00 H new ATOM 0 HG SER A 51 0.144 1.420 13.579 1.00 0.00 H new ATOM 642 N HIS A 52 1.450 5.955 11.873 1.00 0.00 N ATOM 643 CA HIS A 52 1.874 7.331 12.258 1.00 0.00 C ATOM 644 C HIS A 52 0.798 8.309 11.788 1.00 0.00 C ATOM 645 O HIS A 52 0.473 9.267 12.461 1.00 0.00 O ATOM 646 CB HIS A 52 3.244 7.642 11.598 1.00 0.00 C ATOM 647 CG HIS A 52 3.229 8.983 10.893 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.055 10.028 11.274 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.462 9.470 9.861 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.760 11.084 10.491 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.793 10.798 9.615 1.00 0.00 N ATOM 0 H HIS A 52 2.146 5.413 11.361 1.00 0.00 H new ATOM 0 HA HIS A 52 1.989 7.421 13.338 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.025 7.638 12.359 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.491 6.857 10.884 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.758 10.003 12.012 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.715 8.906 9.322 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.247 12.046 10.563 1.00 0.00 H new ATOM 659 N ILE A 53 0.246 8.064 10.640 1.00 0.00 N ATOM 660 CA ILE A 53 -0.809 8.961 10.116 1.00 0.00 C ATOM 661 C ILE A 53 -2.026 8.862 11.028 1.00 0.00 C ATOM 662 O ILE A 53 -2.409 9.812 11.679 1.00 0.00 O ATOM 663 CB ILE A 53 -1.188 8.503 8.700 1.00 0.00 C ATOM 664 CG1 ILE A 53 0.049 8.522 7.798 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.248 9.431 8.120 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.376 8.382 6.332 1.00 0.00 C ATOM 0 H ILE A 53 0.482 7.275 10.038 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.455 9.991 10.084 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.584 7.489 8.753 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.599 9.452 7.939 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.722 7.709 8.071 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.512 9.100 7.116 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.135 9.411 8.753 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.857 10.447 8.076 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.508 8.396 5.694 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -0.907 7.440 6.196 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.031 9.210 6.062 1.00 0.00 H new ATOM 678 N GLN A 54 -2.627 7.709 11.079 1.00 0.00 N ATOM 679 CA GLN A 54 -3.823 7.515 11.940 1.00 0.00 C ATOM 680 C GLN A 54 -3.630 8.231 13.270 1.00 0.00 C ATOM 681 O GLN A 54 -4.582 8.642 13.901 1.00 0.00 O ATOM 682 CB GLN A 54 -4.033 6.020 12.192 1.00 0.00 C ATOM 683 CG GLN A 54 -5.390 5.590 11.636 1.00 0.00 C ATOM 684 CD GLN A 54 -5.239 4.251 10.913 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.996 3.331 11.149 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.285 4.105 10.033 1.00 0.00 N ATOM 0 H GLN A 54 -2.337 6.883 10.555 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.696 7.929 11.435 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.237 5.446 11.718 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.984 5.811 13.261 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.115 5.500 12.445 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.771 6.346 10.949 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.650 4.879 9.836 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.175 3.217 9.543 1.00 0.00 H new ATOM 695 N THR A 55 -2.415 8.393 13.712 1.00 0.00 N ATOM 696 CA THR A 55 -2.218 9.094 15.004 1.00 0.00 C ATOM 697 C THR A 55 -2.284 10.597 14.767 1.00 0.00 C ATOM 698 O THR A 55 -2.936 11.322 15.493 1.00 0.00 O ATOM 699 CB THR A 55 -0.863 8.715 15.607 1.00 0.00 C ATOM 700 OG1 THR A 55 0.179 9.223 14.784 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.749 7.193 15.694 1.00 0.00 C ATOM 0 H THR A 55 -1.566 8.076 13.243 1.00 0.00 H new ATOM 0 HA THR A 55 -3.001 8.800 15.703 1.00 0.00 H new ATOM 0 HB THR A 55 -0.778 9.141 16.607 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.009 9.006 13.847 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.216 6.924 16.123 1.00 0.00 H new ATOM 0 HG22 THR A 55 -1.548 6.804 16.325 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.834 6.764 14.696 1.00 0.00 H new ATOM 709 N HIS A 56 -1.622 11.074 13.756 1.00 0.00 N ATOM 710 CA HIS A 56 -1.659 12.523 13.478 1.00 0.00 C ATOM 711 C HIS A 56 -2.707 12.803 12.401 1.00 0.00 C ATOM 712 O HIS A 56 -2.705 13.830 11.754 1.00 0.00 O ATOM 713 CB HIS A 56 -0.251 12.985 13.095 1.00 0.00 C ATOM 714 CG HIS A 56 -0.043 13.155 11.613 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.463 14.278 10.919 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.710 12.434 10.733 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.070 14.206 9.680 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.797 13.096 9.517 1.00 0.00 N ATOM 0 H HIS A 56 -1.058 10.520 13.112 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.957 13.093 14.358 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.043 13.933 13.592 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.472 12.262 13.472 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.063 15.021 11.277 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.173 11.483 10.952 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.074 14.954 8.914 1.00 0.00 H new ATOM 726 N LEU A 57 -3.634 11.890 12.249 1.00 0.00 N ATOM 727 CA LEU A 57 -4.731 12.075 11.263 1.00 0.00 C ATOM 728 C LEU A 57 -6.068 11.707 11.922 1.00 0.00 C ATOM 729 O LEU A 57 -7.118 12.146 11.496 1.00 0.00 O ATOM 730 CB LEU A 57 -4.506 11.178 10.046 1.00 0.00 C ATOM 731 CG LEU A 57 -4.006 12.022 8.875 1.00 0.00 C ATOM 732 CD1 LEU A 57 -2.504 12.268 9.028 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.272 11.279 7.563 1.00 0.00 C ATOM 0 H LEU A 57 -3.674 11.016 12.774 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.747 13.116 10.939 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.780 10.400 10.284 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.434 10.675 9.775 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.530 12.978 8.864 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.147 12.870 8.193 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.315 12.796 9.963 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.978 11.313 9.038 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -3.916 11.880 6.726 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.747 10.324 7.573 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.342 11.104 7.455 1.00 0.00 H new