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 -142:sc= -4.24! USER MOD Set 1.2: A 39 CYS SG : rot 103:sc= -0.843 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -8.76! C(o=-20!,f=-18!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -5.9! C(o=-20!,f=-17!) 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 -108:sc= -0.301 (180deg=-1.34) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 144:sc= -2.56! USER MOD Single : A 40 THR OG1 : rot -47:sc= 0.563 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= -0.41 X(o=-0.41,f=0) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -5.93! C(o=-5.9!,f=-11!) USER MOD Single : A 55 THR OG1 : rot -60:sc=-0.00506 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.474 7.509 5.482 1.00 0.00 N ATOM 93 CA ILE A 20 -5.075 7.007 5.510 1.00 0.00 C ATOM 94 C ILE A 20 -4.633 6.667 4.090 1.00 0.00 C ATOM 95 O ILE A 20 -3.527 6.962 3.681 1.00 0.00 O ATOM 96 CB ILE A 20 -5.001 5.753 6.381 1.00 0.00 C ATOM 97 CG1 ILE A 20 -5.982 5.892 7.544 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.582 5.592 6.929 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.770 7.246 8.224 1.00 0.00 C ATOM 0 HA ILE A 20 -4.420 7.774 5.923 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.258 4.878 5.784 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -7.007 5.810 7.182 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.831 5.085 8.261 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.531 4.697 7.550 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.880 5.499 6.100 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.322 6.465 7.528 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.468 7.349 9.055 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.748 7.309 8.599 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -5.942 8.046 7.504 1.00 0.00 H new ATOM 111 N ASP A 21 -5.494 6.050 3.334 1.00 0.00 N ATOM 112 CA ASP A 21 -5.133 5.689 1.935 1.00 0.00 C ATOM 113 C ASP A 21 -5.156 6.948 1.069 1.00 0.00 C ATOM 114 O ASP A 21 -4.387 7.090 0.140 1.00 0.00 O ATOM 115 CB ASP A 21 -6.140 4.674 1.391 1.00 0.00 C ATOM 116 CG ASP A 21 -6.057 3.383 2.209 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.181 2.583 1.929 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.872 3.218 3.102 1.00 0.00 O ATOM 0 H ASP A 21 -6.434 5.779 3.624 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.135 5.250 1.916 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.149 5.084 1.441 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -5.932 4.466 0.341 1.00 0.00 H new ATOM 123 N LYS A 22 -6.031 7.866 1.372 1.00 0.00 N ATOM 124 CA LYS A 22 -6.103 9.120 0.571 1.00 0.00 C ATOM 125 C LYS A 22 -4.986 10.070 1.013 1.00 0.00 C ATOM 126 O LYS A 22 -4.879 11.182 0.534 1.00 0.00 O ATOM 127 CB LYS A 22 -7.460 9.790 0.793 1.00 0.00 C ATOM 128 CG LYS A 22 -7.656 10.067 2.285 1.00 0.00 C ATOM 129 CD LYS A 22 -8.869 10.978 2.482 1.00 0.00 C ATOM 130 CE LYS A 22 -8.503 12.409 2.081 1.00 0.00 C ATOM 131 NZ LYS A 22 -9.744 13.163 1.743 1.00 0.00 N ATOM 0 H LYS A 22 -6.699 7.802 2.140 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.984 8.884 -0.487 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.514 10.721 0.229 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -8.259 9.147 0.424 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.801 9.130 2.823 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -6.764 10.538 2.698 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.705 10.623 1.880 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.192 10.952 3.523 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.975 12.903 2.897 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.828 12.397 1.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.496 14.136 1.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.230 12.695 0.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.373 13.185 2.571 1.00 0.00 H new ATOM 145 N TYR A 23 -4.151 9.641 1.921 1.00 0.00 N ATOM 146 CA TYR A 23 -3.045 10.521 2.391 1.00 0.00 C ATOM 147 C TYR A 23 -1.763 9.697 2.529 1.00 0.00 C ATOM 148 O TYR A 23 -0.868 10.044 3.273 1.00 0.00 O ATOM 149 CB TYR A 23 -3.413 11.125 3.746 1.00 0.00 C ATOM 150 CG TYR A 23 -4.219 12.384 3.533 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.806 13.328 2.585 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.380 12.608 4.283 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.554 14.494 2.386 1.00 0.00 C ATOM 154 CE2 TYR A 23 -6.127 13.775 4.084 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.714 14.718 3.135 1.00 0.00 C ATOM 156 OH TYR A 23 -6.451 15.868 2.939 1.00 0.00 O ATOM 0 H TYR A 23 -4.188 8.720 2.357 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.886 11.322 1.669 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.987 10.408 4.332 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.510 11.350 4.313 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.910 13.156 2.007 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.699 11.881 5.015 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.235 15.221 1.654 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -7.022 13.948 4.663 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.226 15.866 3.539 1.00 0.00 H new ATOM 166 N VAL A 24 -1.672 8.605 1.822 1.00 0.00 N ATOM 167 CA VAL A 24 -0.454 7.756 1.913 1.00 0.00 C ATOM 168 C VAL A 24 0.024 7.394 0.503 1.00 0.00 C ATOM 169 O VAL A 24 -0.690 6.782 -0.265 1.00 0.00 O ATOM 170 CB VAL A 24 -0.793 6.487 2.698 1.00 0.00 C ATOM 171 CG1 VAL A 24 -1.543 5.499 1.798 1.00 0.00 C ATOM 172 CG2 VAL A 24 0.499 5.840 3.202 1.00 0.00 C ATOM 0 H VAL A 24 -2.391 8.264 1.184 1.00 0.00 H new ATOM 0 HA VAL A 24 0.342 8.297 2.425 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.427 6.749 3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.780 4.599 2.365 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -2.466 5.958 1.443 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -0.917 5.236 0.945 1.00 0.00 H new ATOM 0 HG21 VAL A 24 0.259 4.936 3.761 1.00 0.00 H new ATOM 0 HG22 VAL A 24 1.133 5.584 2.353 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.027 6.539 3.851 1.00 0.00 H new ATOM 182 N LYS A 25 1.225 7.770 0.155 1.00 0.00 N ATOM 183 CA LYS A 25 1.740 7.447 -1.205 1.00 0.00 C ATOM 184 C LYS A 25 2.704 6.261 -1.122 1.00 0.00 C ATOM 185 O LYS A 25 3.888 6.422 -0.903 1.00 0.00 O ATOM 186 CB LYS A 25 2.474 8.664 -1.773 1.00 0.00 C ATOM 187 CG LYS A 25 2.055 8.880 -3.229 1.00 0.00 C ATOM 188 CD LYS A 25 1.663 10.344 -3.436 1.00 0.00 C ATOM 189 CE LYS A 25 2.796 11.081 -4.154 1.00 0.00 C ATOM 190 NZ LYS A 25 2.230 11.905 -5.258 1.00 0.00 N ATOM 0 H LYS A 25 1.870 8.286 0.753 1.00 0.00 H new ATOM 0 HA LYS A 25 0.905 7.188 -1.856 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.243 9.550 -1.182 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.552 8.513 -1.712 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.874 8.614 -3.897 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.216 8.229 -3.477 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.746 10.406 -4.022 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.460 10.816 -2.475 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.334 11.716 -3.451 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.515 10.365 -4.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 2.999 12.406 -5.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.735 11.288 -5.933 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.560 12.597 -4.866 1.00 0.00 H new ATOM 204 N GLU A 26 2.204 5.068 -1.299 1.00 0.00 N ATOM 205 CA GLU A 26 3.087 3.869 -1.234 1.00 0.00 C ATOM 206 C GLU A 26 3.727 3.635 -2.603 1.00 0.00 C ATOM 207 O GLU A 26 3.078 3.209 -3.536 1.00 0.00 O ATOM 208 CB GLU A 26 2.254 2.645 -0.846 1.00 0.00 C ATOM 209 CG GLU A 26 1.090 2.487 -1.827 1.00 0.00 C ATOM 210 CD GLU A 26 1.212 1.149 -2.557 1.00 0.00 C ATOM 211 OE1 GLU A 26 1.465 0.155 -1.896 1.00 0.00 O ATOM 212 OE2 GLU A 26 1.050 1.141 -3.766 1.00 0.00 O ATOM 0 H GLU A 26 1.221 4.872 -1.486 1.00 0.00 H new ATOM 0 HA GLU A 26 3.867 4.030 -0.490 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.876 1.750 -0.857 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.875 2.757 0.170 1.00 0.00 H new ATOM 0 HG2 GLU A 26 0.141 2.536 -1.292 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.093 3.306 -2.546 1.00 0.00 H new ATOM 219 N MET A 27 4.997 3.910 -2.734 1.00 0.00 N ATOM 220 CA MET A 27 5.668 3.701 -4.048 1.00 0.00 C ATOM 221 C MET A 27 6.233 2.277 -4.112 1.00 0.00 C ATOM 222 O MET A 27 6.792 1.789 -3.147 1.00 0.00 O ATOM 223 CB MET A 27 6.808 4.707 -4.210 1.00 0.00 C ATOM 224 CG MET A 27 6.276 6.124 -3.989 1.00 0.00 C ATOM 225 SD MET A 27 6.338 7.040 -5.548 1.00 0.00 S ATOM 226 CE MET A 27 4.556 7.088 -5.852 1.00 0.00 C ATOM 0 H MET A 27 5.596 4.269 -1.991 1.00 0.00 H new ATOM 0 HA MET A 27 4.943 3.843 -4.850 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.602 4.490 -3.496 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.243 4.622 -5.206 1.00 0.00 H new ATOM 0 HG2 MET A 27 5.252 6.086 -3.618 1.00 0.00 H new ATOM 0 HG3 MET A 27 6.871 6.634 -3.231 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.309 6.417 -6.674 1.00 0.00 H new ATOM 0 HE2 MET A 27 4.025 6.772 -4.954 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.258 8.104 -6.111 1.00 0.00 H new ATOM 236 N PRO A 28 6.079 1.655 -5.256 1.00 0.00 N ATOM 237 CA PRO A 28 6.564 0.283 -5.479 1.00 0.00 C ATOM 238 C PRO A 28 8.089 0.279 -5.580 1.00 0.00 C ATOM 239 O PRO A 28 8.721 -0.760 -5.585 1.00 0.00 O ATOM 240 CB PRO A 28 5.905 -0.128 -6.799 1.00 0.00 C ATOM 241 CG PRO A 28 5.532 1.184 -7.525 1.00 0.00 C ATOM 242 CD PRO A 28 5.429 2.266 -6.435 1.00 0.00 C ATOM 0 HA PRO A 28 6.316 -0.405 -4.671 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.586 -0.727 -7.404 1.00 0.00 H new ATOM 0 HB3 PRO A 28 5.020 -0.738 -6.618 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.288 1.448 -8.265 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.587 1.078 -8.059 1.00 0.00 H new ATOM 0 HD2 PRO A 28 5.933 3.184 -6.736 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.391 2.525 -6.228 1.00 0.00 H new ATOM 250 N ASP A 29 8.685 1.437 -5.636 1.00 0.00 N ATOM 251 CA ASP A 29 10.166 1.507 -5.710 1.00 0.00 C ATOM 252 C ASP A 29 10.727 1.495 -4.287 1.00 0.00 C ATOM 253 O ASP A 29 11.884 1.784 -4.068 1.00 0.00 O ATOM 254 CB ASP A 29 10.586 2.797 -6.418 1.00 0.00 C ATOM 255 CG ASP A 29 10.267 3.999 -5.526 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.211 3.995 -4.915 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.084 4.904 -5.470 1.00 0.00 O ATOM 0 H ASP A 29 8.207 2.338 -5.634 1.00 0.00 H new ATOM 0 HA ASP A 29 10.551 0.655 -6.270 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.652 2.770 -6.642 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.063 2.888 -7.370 1.00 0.00 H new ATOM 262 N LYS A 30 9.899 1.169 -3.321 1.00 0.00 N ATOM 263 CA LYS A 30 10.342 1.133 -1.903 1.00 0.00 C ATOM 264 C LYS A 30 10.351 2.555 -1.346 1.00 0.00 C ATOM 265 O LYS A 30 11.342 3.024 -0.822 1.00 0.00 O ATOM 266 CB LYS A 30 11.739 0.531 -1.812 1.00 0.00 C ATOM 267 CG LYS A 30 11.786 -0.782 -2.596 1.00 0.00 C ATOM 268 CD LYS A 30 12.711 -1.771 -1.883 1.00 0.00 C ATOM 269 CE LYS A 30 12.915 -3.007 -2.760 1.00 0.00 C ATOM 270 NZ LYS A 30 14.366 -3.175 -3.051 1.00 0.00 N ATOM 0 H LYS A 30 8.920 0.923 -3.466 1.00 0.00 H new ATOM 0 HA LYS A 30 9.656 0.518 -1.321 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.474 1.230 -2.211 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.002 0.353 -0.769 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.784 -1.202 -2.682 1.00 0.00 H new ATOM 0 HG3 LYS A 30 12.143 -0.600 -3.610 1.00 0.00 H new ATOM 0 HD2 LYS A 30 13.671 -1.300 -1.673 1.00 0.00 H new ATOM 0 HD3 LYS A 30 12.281 -2.060 -0.924 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.530 -3.892 -2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.356 -2.902 -3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.505 -4.015 -3.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 14.720 -2.334 -3.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.888 -3.293 -2.159 1.00 0.00 H new ATOM 284 N THR A 31 9.249 3.246 -1.456 1.00 0.00 N ATOM 285 CA THR A 31 9.191 4.636 -0.937 1.00 0.00 C ATOM 286 C THR A 31 7.836 4.884 -0.272 1.00 0.00 C ATOM 287 O THR A 31 6.967 4.033 -0.267 1.00 0.00 O ATOM 288 CB THR A 31 9.378 5.619 -2.090 1.00 0.00 C ATOM 289 OG1 THR A 31 10.216 5.034 -3.079 1.00 0.00 O ATOM 290 CG2 THR A 31 10.019 6.906 -1.570 1.00 0.00 C ATOM 0 H THR A 31 8.388 2.905 -1.883 1.00 0.00 H new ATOM 0 HA THR A 31 9.984 4.778 -0.203 1.00 0.00 H new ATOM 0 HB THR A 31 8.408 5.853 -2.528 1.00 0.00 H new ATOM 0 HG1 THR A 31 9.914 5.310 -3.969 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.151 7.606 -2.395 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.374 7.354 -0.814 1.00 0.00 H new ATOM 0 HG23 THR A 31 10.989 6.677 -1.129 1.00 0.00 H new ATOM 298 N PHE A 32 7.651 6.047 0.287 1.00 0.00 N ATOM 299 CA PHE A 32 6.357 6.365 0.951 1.00 0.00 C ATOM 300 C PHE A 32 6.258 7.878 1.147 1.00 0.00 C ATOM 301 O PHE A 32 7.238 8.539 1.431 1.00 0.00 O ATOM 302 CB PHE A 32 6.295 5.665 2.312 1.00 0.00 C ATOM 303 CG PHE A 32 5.389 4.462 2.217 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.005 4.612 2.373 1.00 0.00 C ATOM 305 CD2 PHE A 32 5.931 3.195 1.973 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.166 3.495 2.286 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.092 2.077 1.886 1.00 0.00 C ATOM 308 CZ PHE A 32 3.709 2.228 2.042 1.00 0.00 C ATOM 0 H PHE A 32 8.344 6.795 0.312 1.00 0.00 H new ATOM 0 HA PHE A 32 5.529 6.019 0.332 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.294 5.358 2.621 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.924 6.354 3.071 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.585 5.589 2.560 1.00 0.00 H new ATOM 0 HD2 PHE A 32 6.998 3.079 1.852 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.099 3.611 2.407 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.511 1.100 1.699 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.061 1.367 1.974 1.00 0.00 H new ATOM 318 N GLU A 33 5.090 8.436 0.993 1.00 0.00 N ATOM 319 CA GLU A 33 4.947 9.908 1.164 1.00 0.00 C ATOM 320 C GLU A 33 3.583 10.235 1.777 1.00 0.00 C ATOM 321 O GLU A 33 2.568 10.217 1.109 1.00 0.00 O ATOM 322 CB GLU A 33 5.066 10.590 -0.201 1.00 0.00 C ATOM 323 CG GLU A 33 5.841 11.901 -0.053 1.00 0.00 C ATOM 324 CD GLU A 33 6.790 12.069 -1.240 1.00 0.00 C ATOM 325 OE1 GLU A 33 6.975 11.106 -1.965 1.00 0.00 O ATOM 326 OE2 GLU A 33 7.316 13.158 -1.404 1.00 0.00 O ATOM 0 H GLU A 33 4.231 7.939 0.757 1.00 0.00 H new ATOM 0 HA GLU A 33 5.733 10.269 1.828 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.576 9.932 -0.905 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.074 10.786 -0.609 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.149 12.742 -0.005 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.405 11.899 0.880 1.00 0.00 H new ATOM 333 N CYS A 34 3.557 10.547 3.043 1.00 0.00 N ATOM 334 CA CYS A 34 2.268 10.894 3.706 1.00 0.00 C ATOM 335 C CYS A 34 1.718 12.172 3.066 1.00 0.00 C ATOM 336 O CYS A 34 2.196 13.260 3.321 1.00 0.00 O ATOM 337 CB CYS A 34 2.531 11.121 5.196 1.00 0.00 C ATOM 338 SG CYS A 34 0.973 11.290 6.098 1.00 0.00 S ATOM 0 H CYS A 34 4.376 10.577 3.650 1.00 0.00 H new ATOM 0 HA CYS A 34 1.542 10.090 3.587 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.103 10.287 5.601 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.135 12.018 5.332 1.00 0.00 H new ATOM 0 HG CYS A 34 1.101 12.198 7.020 1.00 0.00 H new ATOM 343 N LEU A 35 0.734 12.047 2.220 1.00 0.00 N ATOM 344 CA LEU A 35 0.169 13.249 1.541 1.00 0.00 C ATOM 345 C LEU A 35 -0.672 14.081 2.513 1.00 0.00 C ATOM 346 O LEU A 35 -1.270 15.066 2.130 1.00 0.00 O ATOM 347 CB LEU A 35 -0.708 12.803 0.370 1.00 0.00 C ATOM 348 CG LEU A 35 0.131 11.991 -0.617 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.489 10.605 -0.797 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.167 12.712 -1.966 1.00 0.00 C ATOM 0 H LEU A 35 0.295 11.162 1.968 1.00 0.00 H new ATOM 0 HA LEU A 35 0.994 13.864 1.181 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.542 12.203 0.734 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -1.136 13.672 -0.129 1.00 0.00 H new ATOM 0 HG LEU A 35 1.145 11.887 -0.231 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.110 10.027 -1.501 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.516 10.091 0.164 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.503 10.707 -1.183 1.00 0.00 H new ATOM 0 HD21 LEU A 35 0.765 12.135 -2.671 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.848 12.816 -2.350 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.610 13.700 -1.839 1.00 0.00 H new ATOM 362 N PHE A 36 -0.731 13.710 3.764 1.00 0.00 N ATOM 363 CA PHE A 36 -1.544 14.513 4.720 1.00 0.00 C ATOM 364 C PHE A 36 -1.072 15.969 4.675 1.00 0.00 C ATOM 365 O PHE A 36 0.112 16.230 4.581 1.00 0.00 O ATOM 366 CB PHE A 36 -1.362 13.964 6.134 1.00 0.00 C ATOM 367 CG PHE A 36 -2.188 14.776 7.104 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.730 16.025 7.544 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.406 14.274 7.573 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.491 16.768 8.453 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.166 15.018 8.482 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.710 16.264 8.923 1.00 0.00 C ATOM 0 H PHE A 36 -0.259 12.898 4.160 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.597 14.456 4.445 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.665 12.918 6.170 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.310 14.001 6.417 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.790 16.414 7.182 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.760 13.312 7.233 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.138 17.731 8.792 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.106 14.629 8.844 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.297 16.837 9.625 1.00 0.00 H new ATOM 382 N PRO A 37 -2.009 16.880 4.744 1.00 0.00 N ATOM 383 CA PRO A 37 -1.710 18.319 4.713 1.00 0.00 C ATOM 384 C PRO A 37 -1.149 18.765 6.060 1.00 0.00 C ATOM 385 O PRO A 37 -1.849 18.828 7.049 1.00 0.00 O ATOM 386 CB PRO A 37 -3.067 18.967 4.428 1.00 0.00 C ATOM 387 CG PRO A 37 -4.137 17.939 4.863 1.00 0.00 C ATOM 388 CD PRO A 37 -3.447 16.562 4.866 1.00 0.00 C ATOM 0 HA PRO A 37 -0.961 18.592 3.969 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.176 19.900 4.981 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.168 19.210 3.370 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.526 18.180 5.852 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.984 17.947 4.177 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.657 16.013 5.784 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.790 15.942 4.038 1.00 0.00 H new ATOM 396 N GLY A 38 0.118 19.057 6.102 1.00 0.00 N ATOM 397 CA GLY A 38 0.750 19.478 7.379 1.00 0.00 C ATOM 398 C GLY A 38 1.838 18.467 7.727 1.00 0.00 C ATOM 399 O GLY A 38 2.734 18.740 8.502 1.00 0.00 O ATOM 0 H GLY A 38 0.748 19.022 5.300 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.176 20.477 7.282 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.006 19.525 8.174 1.00 0.00 H new ATOM 403 N CYS A 39 1.768 17.298 7.148 1.00 0.00 N ATOM 404 CA CYS A 39 2.800 16.261 7.432 1.00 0.00 C ATOM 405 C CYS A 39 4.144 16.710 6.854 1.00 0.00 C ATOM 406 O CYS A 39 4.216 17.629 6.062 1.00 0.00 O ATOM 407 CB CYS A 39 2.388 14.942 6.779 1.00 0.00 C ATOM 408 SG CYS A 39 3.375 13.590 7.467 1.00 0.00 S ATOM 0 H CYS A 39 1.040 17.017 6.491 1.00 0.00 H new ATOM 0 HA CYS A 39 2.891 16.124 8.510 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.328 14.755 6.950 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.532 14.998 5.700 1.00 0.00 H new ATOM 0 HG CYS A 39 2.657 12.918 8.317 1.00 0.00 H new ATOM 413 N THR A 40 5.210 16.065 7.240 1.00 0.00 N ATOM 414 CA THR A 40 6.547 16.448 6.710 1.00 0.00 C ATOM 415 C THR A 40 7.517 15.281 6.902 1.00 0.00 C ATOM 416 O THR A 40 8.700 15.470 7.110 1.00 0.00 O ATOM 417 CB THR A 40 7.064 17.676 7.465 1.00 0.00 C ATOM 418 OG1 THR A 40 8.256 18.144 6.850 1.00 0.00 O ATOM 419 CG2 THR A 40 7.351 17.299 8.919 1.00 0.00 C ATOM 0 H THR A 40 5.212 15.288 7.901 1.00 0.00 H new ATOM 0 HA THR A 40 6.467 16.686 5.649 1.00 0.00 H new ATOM 0 HB THR A 40 6.310 18.463 7.438 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.861 17.389 6.692 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.719 18.173 9.456 1.00 0.00 H new ATOM 0 HG22 THR A 40 6.435 16.943 9.390 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.104 16.512 8.949 1.00 0.00 H new ATOM 427 N LYS A 41 7.025 14.072 6.839 1.00 0.00 N ATOM 428 CA LYS A 41 7.919 12.894 7.023 1.00 0.00 C ATOM 429 C LYS A 41 7.577 11.817 5.989 1.00 0.00 C ATOM 430 O LYS A 41 6.435 11.437 5.827 1.00 0.00 O ATOM 431 CB LYS A 41 7.728 12.328 8.432 1.00 0.00 C ATOM 432 CG LYS A 41 8.942 11.480 8.811 1.00 0.00 C ATOM 433 CD LYS A 41 9.784 12.228 9.846 1.00 0.00 C ATOM 434 CE LYS A 41 8.944 12.487 11.098 1.00 0.00 C ATOM 435 NZ LYS A 41 9.845 12.718 12.262 1.00 0.00 N ATOM 0 H LYS A 41 6.044 13.851 6.668 1.00 0.00 H new ATOM 0 HA LYS A 41 8.956 13.203 6.889 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.601 13.141 9.147 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.822 11.723 8.473 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.617 10.521 9.215 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.540 11.266 7.925 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.667 11.643 10.103 1.00 0.00 H new ATOM 0 HD3 LYS A 41 10.136 13.172 9.430 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.301 13.354 10.945 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.291 11.636 11.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 9.274 12.894 13.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 10.441 11.879 12.412 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 10.450 13.543 12.074 1.00 0.00 H new ATOM 449 N THR A 42 8.563 11.318 5.294 1.00 0.00 N ATOM 450 CA THR A 42 8.305 10.259 4.275 1.00 0.00 C ATOM 451 C THR A 42 9.013 8.972 4.702 1.00 0.00 C ATOM 452 O THR A 42 9.924 8.996 5.506 1.00 0.00 O ATOM 453 CB THR A 42 8.845 10.712 2.916 1.00 0.00 C ATOM 454 OG1 THR A 42 10.205 10.323 2.796 1.00 0.00 O ATOM 455 CG2 THR A 42 8.733 12.232 2.796 1.00 0.00 C ATOM 0 H THR A 42 9.539 11.599 5.388 1.00 0.00 H new ATOM 0 HA THR A 42 7.233 10.081 4.194 1.00 0.00 H new ATOM 0 HB THR A 42 8.262 10.247 2.121 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.552 10.611 1.926 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.118 12.550 1.827 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.688 12.528 2.886 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.313 12.703 3.590 1.00 0.00 H new ATOM 463 N PHE A 43 8.602 7.847 4.183 1.00 0.00 N ATOM 464 CA PHE A 43 9.257 6.568 4.579 1.00 0.00 C ATOM 465 C PHE A 43 9.499 5.701 3.341 1.00 0.00 C ATOM 466 O PHE A 43 9.466 6.173 2.222 1.00 0.00 O ATOM 467 CB PHE A 43 8.355 5.813 5.558 1.00 0.00 C ATOM 468 CG PHE A 43 7.580 6.799 6.401 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.541 7.546 5.830 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.903 6.969 7.752 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.824 8.461 6.612 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.186 7.884 8.533 1.00 0.00 C ATOM 473 CZ PHE A 43 6.148 8.630 7.963 1.00 0.00 C ATOM 0 H PHE A 43 7.845 7.758 3.505 1.00 0.00 H new ATOM 0 HA PHE A 43 10.212 6.789 5.056 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.667 5.168 5.011 1.00 0.00 H new ATOM 0 HB3 PHE A 43 8.957 5.167 6.198 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.293 7.416 4.787 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.705 6.395 8.192 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.022 9.035 6.173 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.434 8.014 9.576 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.597 9.336 8.566 1.00 0.00 H new ATOM 483 N LYS A 44 9.744 4.434 3.538 1.00 0.00 N ATOM 484 CA LYS A 44 9.993 3.530 2.380 1.00 0.00 C ATOM 485 C LYS A 44 9.163 2.254 2.539 1.00 0.00 C ATOM 486 O LYS A 44 8.235 2.198 3.321 1.00 0.00 O ATOM 487 CB LYS A 44 11.477 3.165 2.332 1.00 0.00 C ATOM 488 CG LYS A 44 11.841 2.354 3.578 1.00 0.00 C ATOM 489 CD LYS A 44 13.307 1.922 3.500 1.00 0.00 C ATOM 490 CE LYS A 44 14.073 2.496 4.692 1.00 0.00 C ATOM 491 NZ LYS A 44 14.618 1.380 5.517 1.00 0.00 N ATOM 0 H LYS A 44 9.782 3.985 4.453 1.00 0.00 H new ATOM 0 HA LYS A 44 9.709 4.036 1.457 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.692 2.587 1.433 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.084 4.069 2.283 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.675 2.952 4.474 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.197 1.478 3.655 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.377 0.834 3.499 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.751 2.271 2.567 1.00 0.00 H new ATOM 0 HE2 LYS A 44 14.885 3.134 4.343 1.00 0.00 H new ATOM 0 HE3 LYS A 44 13.414 3.120 5.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.139 1.770 6.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.835 0.788 5.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 15.260 0.802 4.938 1.00 0.00 H new ATOM 505 N ARG A 45 9.493 1.227 1.804 1.00 0.00 N ATOM 506 CA ARG A 45 8.727 -0.045 1.912 1.00 0.00 C ATOM 507 C ARG A 45 8.508 -0.381 3.389 1.00 0.00 C ATOM 508 O ARG A 45 9.369 -0.936 4.043 1.00 0.00 O ATOM 509 CB ARG A 45 9.516 -1.174 1.245 1.00 0.00 C ATOM 510 CG ARG A 45 8.582 -1.996 0.354 1.00 0.00 C ATOM 511 CD ARG A 45 9.378 -3.103 -0.339 1.00 0.00 C ATOM 512 NE ARG A 45 9.338 -4.340 0.492 1.00 0.00 N ATOM 513 CZ ARG A 45 9.834 -5.455 0.028 1.00 0.00 C ATOM 514 NH1 ARG A 45 11.094 -5.517 -0.310 1.00 0.00 N ATOM 515 NH2 ARG A 45 9.072 -6.506 -0.098 1.00 0.00 N ATOM 0 H ARG A 45 10.261 1.215 1.133 1.00 0.00 H new ATOM 0 HA ARG A 45 7.763 0.067 1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 45 10.331 -0.760 0.651 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.967 -1.813 2.004 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.781 -2.430 0.952 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.112 -1.352 -0.389 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.961 -3.302 -1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 45 10.410 -2.785 -0.487 1.00 0.00 H new ATOM 0 HE ARG A 45 8.923 -4.315 1.423 1.00 0.00 H new ATOM 0 HH11 ARG A 45 11.690 -4.695 -0.211 1.00 0.00 H new ATOM 0 HH12 ARG A 45 11.483 -6.388 -0.673 1.00 0.00 H new ATOM 0 HH21 ARG A 45 8.088 -6.457 0.166 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.460 -7.377 -0.461 1.00 0.00 H new ATOM 529 N ARG A 46 7.365 -0.047 3.921 1.00 0.00 N ATOM 530 CA ARG A 46 7.098 -0.346 5.355 1.00 0.00 C ATOM 531 C ARG A 46 5.628 -0.069 5.674 1.00 0.00 C ATOM 532 O ARG A 46 4.986 0.744 5.039 1.00 0.00 O ATOM 533 CB ARG A 46 7.985 0.540 6.232 1.00 0.00 C ATOM 534 CG ARG A 46 8.347 -0.209 7.517 1.00 0.00 C ATOM 535 CD ARG A 46 9.795 -0.694 7.435 1.00 0.00 C ATOM 536 NE ARG A 46 10.668 0.426 6.982 1.00 0.00 N ATOM 537 CZ ARG A 46 11.084 1.316 7.841 1.00 0.00 C ATOM 538 NH1 ARG A 46 10.377 2.391 8.063 1.00 0.00 N ATOM 539 NH2 ARG A 46 12.209 1.133 8.478 1.00 0.00 N ATOM 0 H ARG A 46 6.605 0.419 3.425 1.00 0.00 H new ATOM 0 HA ARG A 46 7.319 -1.395 5.553 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.891 0.814 5.691 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.465 1.467 6.473 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.220 0.445 8.380 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.676 -1.056 7.658 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.125 -1.055 8.409 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.871 -1.532 6.742 1.00 0.00 H new ATOM 0 HE ARG A 46 10.940 0.497 6.001 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.499 2.536 7.565 1.00 0.00 H new ATOM 0 HH12 ARG A 46 10.703 3.086 8.735 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.763 0.294 8.304 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.534 1.829 9.149 1.00 0.00 H new ATOM 553 N TYR A 47 5.091 -0.740 6.656 1.00 0.00 N ATOM 554 CA TYR A 47 3.664 -0.522 7.026 1.00 0.00 C ATOM 555 C TYR A 47 3.620 0.111 8.406 1.00 0.00 C ATOM 556 O TYR A 47 2.699 -0.108 9.170 1.00 0.00 O ATOM 557 CB TYR A 47 2.910 -1.856 7.089 1.00 0.00 C ATOM 558 CG TYR A 47 3.855 -3.000 6.821 1.00 0.00 C ATOM 559 CD1 TYR A 47 4.481 -3.106 5.578 1.00 0.00 C ATOM 560 CD2 TYR A 47 4.103 -3.948 7.819 1.00 0.00 C ATOM 561 CE1 TYR A 47 5.360 -4.166 5.326 1.00 0.00 C ATOM 562 CE2 TYR A 47 4.983 -5.009 7.570 1.00 0.00 C ATOM 563 CZ TYR A 47 5.612 -5.118 6.322 1.00 0.00 C ATOM 564 OH TYR A 47 6.479 -6.162 6.075 1.00 0.00 O ATOM 0 H TYR A 47 5.582 -1.433 7.221 1.00 0.00 H new ATOM 0 HA TYR A 47 3.197 0.118 6.277 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.450 -1.976 8.070 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.103 -1.861 6.356 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.287 -2.371 4.811 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.617 -3.862 8.780 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.844 -4.250 4.364 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.177 -5.742 8.339 1.00 0.00 H new ATOM 0 HH TYR A 47 6.542 -6.730 6.871 1.00 0.00 H new ATOM 574 N ASN A 48 4.604 0.887 8.743 1.00 0.00 N ATOM 575 CA ASN A 48 4.604 1.515 10.080 1.00 0.00 C ATOM 576 C ASN A 48 4.250 2.989 9.926 1.00 0.00 C ATOM 577 O ASN A 48 3.803 3.640 10.851 1.00 0.00 O ATOM 578 CB ASN A 48 5.987 1.373 10.721 1.00 0.00 C ATOM 579 CG ASN A 48 6.193 -0.077 11.163 1.00 0.00 C ATOM 580 OD1 ASN A 48 6.077 -0.390 12.331 1.00 0.00 O ATOM 581 ND2 ASN A 48 6.497 -0.983 10.273 1.00 0.00 N ATOM 0 H ASN A 48 5.404 1.112 8.152 1.00 0.00 H new ATOM 0 HA ASN A 48 3.872 1.024 10.721 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.761 1.662 10.010 1.00 0.00 H new ATOM 0 HB3 ASN A 48 6.074 2.042 11.577 1.00 0.00 H new ATOM 0 HD21 ASN A 48 6.637 -1.952 10.559 1.00 0.00 H new ATOM 0 HD22 ASN A 48 6.595 -0.722 9.292 1.00 0.00 H new ATOM 588 N ILE A 49 4.435 3.515 8.749 1.00 0.00 N ATOM 589 CA ILE A 49 4.097 4.946 8.516 1.00 0.00 C ATOM 590 C ILE A 49 2.572 5.075 8.522 1.00 0.00 C ATOM 591 O ILE A 49 2.022 6.075 8.940 1.00 0.00 O ATOM 592 CB ILE A 49 4.703 5.460 7.178 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.605 5.907 6.204 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.540 4.372 6.500 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.863 4.683 5.668 1.00 0.00 C ATOM 0 H ILE A 49 4.805 3.017 7.939 1.00 0.00 H new ATOM 0 HA ILE A 49 4.526 5.563 9.305 1.00 0.00 H new ATOM 0 HB ILE A 49 5.337 6.311 7.425 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.907 6.575 6.709 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.044 6.469 5.379 1.00 0.00 H new ATOM 0 HG21 ILE A 49 5.952 4.758 5.567 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.355 4.075 7.161 1.00 0.00 H new ATOM 0 HG23 ILE A 49 4.911 3.508 6.289 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.084 5.004 4.977 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.565 4.031 5.147 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.411 4.140 6.498 1.00 0.00 H new ATOM 607 N ARG A 50 1.883 4.059 8.073 1.00 0.00 N ATOM 608 CA ARG A 50 0.397 4.119 8.070 1.00 0.00 C ATOM 609 C ARG A 50 -0.077 4.431 9.487 1.00 0.00 C ATOM 610 O ARG A 50 -0.884 5.314 9.703 1.00 0.00 O ATOM 611 CB ARG A 50 -0.170 2.771 7.619 1.00 0.00 C ATOM 612 CG ARG A 50 -1.650 2.931 7.266 1.00 0.00 C ATOM 613 CD ARG A 50 -2.230 1.570 6.875 1.00 0.00 C ATOM 614 NE ARG A 50 -2.054 0.614 8.004 1.00 0.00 N ATOM 615 CZ ARG A 50 -2.292 -0.657 7.826 1.00 0.00 C ATOM 616 NH1 ARG A 50 -1.976 -1.228 6.695 1.00 0.00 N ATOM 617 NH2 ARG A 50 -2.843 -1.357 8.779 1.00 0.00 N ATOM 0 H ARG A 50 2.285 3.195 7.710 1.00 0.00 H new ATOM 0 HA ARG A 50 0.053 4.893 7.384 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.383 2.403 6.755 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.052 2.032 8.411 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.196 3.340 8.116 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -1.765 3.637 6.444 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -3.287 1.670 6.630 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -1.730 1.192 5.983 1.00 0.00 H new ATOM 0 HE ARG A 50 -1.748 0.953 8.916 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -1.543 -0.681 5.951 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -2.162 -2.221 6.556 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.088 -0.911 9.663 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.029 -2.350 8.640 1.00 0.00 H new ATOM 631 N SER A 51 0.433 3.724 10.458 1.00 0.00 N ATOM 632 CA SER A 51 0.028 3.993 11.862 1.00 0.00 C ATOM 633 C SER A 51 0.460 5.412 12.225 1.00 0.00 C ATOM 634 O SER A 51 -0.229 6.124 12.930 1.00 0.00 O ATOM 635 CB SER A 51 0.708 2.992 12.795 1.00 0.00 C ATOM 636 OG SER A 51 0.296 3.243 14.132 1.00 0.00 O ATOM 0 H SER A 51 1.112 2.973 10.338 1.00 0.00 H new ATOM 0 HA SER A 51 -1.052 3.892 11.966 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.447 1.974 12.507 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.791 3.079 12.713 1.00 0.00 H new ATOM 0 HG SER A 51 0.729 2.602 14.734 1.00 0.00 H new ATOM 642 N HIS A 52 1.595 5.833 11.733 1.00 0.00 N ATOM 643 CA HIS A 52 2.070 7.211 12.035 1.00 0.00 C ATOM 644 C HIS A 52 0.956 8.193 11.681 1.00 0.00 C ATOM 645 O HIS A 52 0.651 9.102 12.429 1.00 0.00 O ATOM 646 CB HIS A 52 3.355 7.501 11.216 1.00 0.00 C ATOM 647 CG HIS A 52 3.282 8.858 10.545 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.114 9.907 10.902 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.443 9.359 9.578 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.751 10.980 10.170 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.734 10.700 9.349 1.00 0.00 N ATOM 0 H HIS A 52 2.212 5.282 11.136 1.00 0.00 H new ATOM 0 HA HIS A 52 2.312 7.316 13.093 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.224 7.463 11.873 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.491 6.726 10.462 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.864 9.874 11.592 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.673 8.796 9.072 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.225 11.948 10.239 1.00 0.00 H new ATOM 659 N ILE A 53 0.347 8.015 10.549 1.00 0.00 N ATOM 660 CA ILE A 53 -0.745 8.934 10.152 1.00 0.00 C ATOM 661 C ILE A 53 -1.874 8.812 11.165 1.00 0.00 C ATOM 662 O ILE A 53 -2.199 9.748 11.864 1.00 0.00 O ATOM 663 CB ILE A 53 -1.264 8.542 8.765 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.159 8.727 7.725 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.454 9.426 8.407 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.759 8.684 6.316 1.00 0.00 C ATOM 0 H ILE A 53 0.558 7.273 9.882 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.377 9.959 10.122 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.572 7.496 8.776 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.348 9.678 7.885 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.591 7.944 7.835 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.828 9.151 7.421 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.244 9.289 9.145 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -2.142 10.470 8.399 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.033 8.816 5.579 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.245 7.722 6.157 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.492 9.483 6.208 1.00 0.00 H new ATOM 678 N GLN A 54 -2.464 7.652 11.243 1.00 0.00 N ATOM 679 CA GLN A 54 -3.580 7.428 12.202 1.00 0.00 C ATOM 680 C GLN A 54 -3.292 8.151 13.509 1.00 0.00 C ATOM 681 O GLN A 54 -4.193 8.605 14.186 1.00 0.00 O ATOM 682 CB GLN A 54 -3.726 5.931 12.470 1.00 0.00 C ATOM 683 CG GLN A 54 -5.186 5.514 12.285 1.00 0.00 C ATOM 684 CD GLN A 54 -5.421 5.099 10.832 1.00 0.00 C ATOM 685 OE1 GLN A 54 -6.413 5.472 10.235 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.550 4.334 10.233 1.00 0.00 N ATOM 0 H GLN A 54 -2.217 6.841 10.676 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.504 7.816 11.774 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.088 5.366 11.791 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.397 5.699 13.483 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.426 4.687 12.953 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.847 6.340 12.549 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.718 4.021 10.733 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.701 4.049 9.265 1.00 0.00 H new ATOM 695 N THR A 55 -2.049 8.274 13.876 1.00 0.00 N ATOM 696 CA THR A 55 -1.749 8.982 15.144 1.00 0.00 C ATOM 697 C THR A 55 -1.883 10.481 14.914 1.00 0.00 C ATOM 698 O THR A 55 -2.536 11.177 15.665 1.00 0.00 O ATOM 699 CB THR A 55 -0.331 8.645 15.613 1.00 0.00 C ATOM 700 OG1 THR A 55 0.299 7.810 14.653 1.00 0.00 O ATOM 701 CG2 THR A 55 -0.397 7.921 16.958 1.00 0.00 C ATOM 0 H THR A 55 -1.242 7.921 13.362 1.00 0.00 H new ATOM 0 HA THR A 55 -2.450 8.665 15.916 1.00 0.00 H new ATOM 0 HB THR A 55 0.243 9.565 15.725 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.214 6.981 14.553 1.00 0.00 H new ATOM 0 HG21 THR A 55 0.612 7.681 17.292 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.879 8.564 17.694 1.00 0.00 H new ATOM 0 HG23 THR A 55 -0.971 7.001 16.848 1.00 0.00 H new ATOM 709 N HIS A 56 -1.283 10.985 13.877 1.00 0.00 N ATOM 710 CA HIS A 56 -1.398 12.430 13.606 1.00 0.00 C ATOM 711 C HIS A 56 -2.566 12.667 12.652 1.00 0.00 C ATOM 712 O HIS A 56 -2.684 13.697 12.022 1.00 0.00 O ATOM 713 CB HIS A 56 -0.057 12.949 13.075 1.00 0.00 C ATOM 714 CG HIS A 56 0.010 13.065 11.575 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.542 14.130 10.877 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.734 12.357 10.661 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.108 14.037 9.601 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.676 12.971 9.419 1.00 0.00 N ATOM 0 H HIS A 56 -0.721 10.457 13.210 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.615 12.991 14.515 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.140 13.927 13.513 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.737 12.283 13.412 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.159 14.848 11.256 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.276 11.447 10.874 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.364 14.740 8.822 1.00 0.00 H new ATOM 726 N LEU A 57 -3.466 11.715 12.596 1.00 0.00 N ATOM 727 CA LEU A 57 -4.676 11.862 11.748 1.00 0.00 C ATOM 728 C LEU A 57 -5.909 11.750 12.647 1.00 0.00 C ATOM 729 O LEU A 57 -6.947 12.316 12.365 1.00 0.00 O ATOM 730 CB LEU A 57 -4.730 10.763 10.684 1.00 0.00 C ATOM 731 CG LEU A 57 -4.485 11.375 9.306 1.00 0.00 C ATOM 732 CD1 LEU A 57 -5.609 12.357 8.972 1.00 0.00 C ATOM 733 CD2 LEU A 57 -3.145 12.111 9.315 1.00 0.00 C ATOM 0 H LEU A 57 -3.407 10.836 13.109 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.648 12.828 11.245 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.979 10.002 10.894 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.701 10.268 10.706 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.464 10.586 8.554 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -5.432 12.792 7.988 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -6.563 11.830 8.969 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -5.634 13.149 9.720 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -2.964 12.550 8.334 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.168 12.900 10.067 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -2.346 11.409 9.551 1.00 0.00 H new