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 -140:sc= -4.34! USER MOD Set 1.2: A 39 CYS SG : rot 107:sc= -0.647 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -6.37! C(o=-17!,f=-18!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -6.1! C(o=-17!,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 -163:sc= -0.0647 (180deg=-0.375) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot -178:sc= -1.91 USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.695 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= -0.895 K(o=-0.89,f=-0.0075) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -12.1! C(o=-12!,f=-13!) USER MOD Single : A 55 THR OG1 : rot -88:sc= 0.854 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -7.427 8.412 6.374 1.00 0.00 N ATOM 93 CA ILE A 20 -5.946 8.288 6.406 1.00 0.00 C ATOM 94 C ILE A 20 -5.465 7.624 5.122 1.00 0.00 C ATOM 95 O ILE A 20 -4.552 8.090 4.472 1.00 0.00 O ATOM 96 CB ILE A 20 -5.527 7.436 7.601 1.00 0.00 C ATOM 97 CG1 ILE A 20 -6.475 7.692 8.771 1.00 0.00 C ATOM 98 CG2 ILE A 20 -4.103 7.801 8.017 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.995 6.900 9.984 1.00 0.00 C ATOM 0 HA ILE A 20 -5.504 9.280 6.495 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.567 6.383 7.322 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.505 8.756 9.005 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -7.489 7.395 8.505 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.806 7.192 8.870 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.423 7.617 7.185 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.063 8.855 8.292 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.667 7.078 10.824 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -5.987 5.837 9.744 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.988 7.219 10.252 1.00 0.00 H new ATOM 111 N ASP A 21 -6.075 6.535 4.758 1.00 0.00 N ATOM 112 CA ASP A 21 -5.662 5.826 3.513 1.00 0.00 C ATOM 113 C ASP A 21 -5.652 6.809 2.338 1.00 0.00 C ATOM 114 O ASP A 21 -5.038 6.565 1.318 1.00 0.00 O ATOM 115 CB ASP A 21 -6.645 4.691 3.220 1.00 0.00 C ATOM 116 CG ASP A 21 -6.141 3.400 3.868 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.755 3.451 5.023 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.150 2.380 3.197 1.00 0.00 O ATOM 0 H ASP A 21 -6.844 6.102 5.268 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.662 5.415 3.648 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.633 4.943 3.606 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.748 4.554 2.144 1.00 0.00 H new ATOM 123 N LYS A 22 -6.329 7.919 2.469 1.00 0.00 N ATOM 124 CA LYS A 22 -6.357 8.912 1.357 1.00 0.00 C ATOM 125 C LYS A 22 -5.159 9.859 1.474 1.00 0.00 C ATOM 126 O LYS A 22 -5.188 10.972 0.990 1.00 0.00 O ATOM 127 CB LYS A 22 -7.652 9.724 1.435 1.00 0.00 C ATOM 128 CG LYS A 22 -8.027 10.223 0.039 1.00 0.00 C ATOM 129 CD LYS A 22 -9.188 11.213 0.147 1.00 0.00 C ATOM 130 CE LYS A 22 -8.638 12.623 0.362 1.00 0.00 C ATOM 131 NZ LYS A 22 -9.704 13.623 0.070 1.00 0.00 N ATOM 0 H LYS A 22 -6.863 8.180 3.298 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.308 8.385 0.404 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.455 9.109 1.841 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.524 10.568 2.112 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.168 10.703 -0.430 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.309 9.383 -0.596 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.792 11.181 -0.760 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.841 10.936 0.975 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.290 12.736 1.389 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -7.778 12.792 -0.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -9.330 14.582 0.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -10.016 13.520 -0.917 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.511 13.466 0.706 1.00 0.00 H new ATOM 145 N TYR A 23 -4.103 9.426 2.109 1.00 0.00 N ATOM 146 CA TYR A 23 -2.908 10.301 2.252 1.00 0.00 C ATOM 147 C TYR A 23 -1.659 9.428 2.369 1.00 0.00 C ATOM 148 O TYR A 23 -0.747 9.724 3.115 1.00 0.00 O ATOM 149 CB TYR A 23 -3.055 11.166 3.505 1.00 0.00 C ATOM 150 CG TYR A 23 -3.976 12.324 3.203 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.806 13.063 2.027 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.001 12.656 4.096 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.660 14.134 1.743 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.855 13.728 3.814 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.685 14.467 2.636 1.00 0.00 C ATOM 156 OH TYR A 23 -6.528 15.525 2.357 1.00 0.00 O ATOM 0 H TYR A 23 -4.018 8.503 2.535 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.819 10.949 1.380 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.455 10.572 4.327 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -2.080 11.535 3.824 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -3.015 12.806 1.338 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.133 12.085 5.003 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.528 14.704 0.835 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.645 13.986 4.504 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.184 15.620 3.079 1.00 0.00 H new ATOM 166 N VAL A 24 -1.615 8.350 1.635 1.00 0.00 N ATOM 167 CA VAL A 24 -0.431 7.450 1.694 1.00 0.00 C ATOM 168 C VAL A 24 0.124 7.255 0.282 1.00 0.00 C ATOM 169 O VAL A 24 -0.554 6.764 -0.599 1.00 0.00 O ATOM 170 CB VAL A 24 -0.851 6.096 2.270 1.00 0.00 C ATOM 171 CG1 VAL A 24 0.270 5.079 2.055 1.00 0.00 C ATOM 172 CG2 VAL A 24 -1.123 6.243 3.769 1.00 0.00 C ATOM 0 H VAL A 24 -2.352 8.054 0.995 1.00 0.00 H new ATOM 0 HA VAL A 24 0.336 7.892 2.330 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.755 5.752 1.767 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.030 4.115 2.466 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.466 4.974 0.988 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.174 5.422 2.558 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.422 5.279 4.181 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.219 6.587 4.271 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -1.922 6.968 3.924 1.00 0.00 H new ATOM 182 N LYS A 25 1.351 7.639 0.058 1.00 0.00 N ATOM 183 CA LYS A 25 1.945 7.479 -1.300 1.00 0.00 C ATOM 184 C LYS A 25 2.936 6.313 -1.290 1.00 0.00 C ATOM 185 O LYS A 25 4.062 6.446 -0.855 1.00 0.00 O ATOM 186 CB LYS A 25 2.674 8.764 -1.690 1.00 0.00 C ATOM 187 CG LYS A 25 2.810 8.833 -3.213 1.00 0.00 C ATOM 188 CD LYS A 25 1.649 9.645 -3.792 1.00 0.00 C ATOM 189 CE LYS A 25 1.050 8.899 -4.987 1.00 0.00 C ATOM 190 NZ LYS A 25 -0.229 9.549 -5.387 1.00 0.00 N ATOM 0 H LYS A 25 1.967 8.056 0.756 1.00 0.00 H new ATOM 0 HA LYS A 25 1.154 7.276 -2.022 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.125 9.631 -1.324 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.659 8.791 -1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.760 9.293 -3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.811 7.828 -3.635 1.00 0.00 H new ATOM 0 HD2 LYS A 25 0.886 9.804 -3.030 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.999 10.629 -4.103 1.00 0.00 H new ATOM 0 HE2 LYS A 25 1.751 8.906 -5.822 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.874 7.855 -4.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.637 9.043 -6.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -0.897 9.520 -4.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.048 10.538 -5.652 1.00 0.00 H new ATOM 204 N GLU A 26 2.527 5.170 -1.769 1.00 0.00 N ATOM 205 CA GLU A 26 3.447 3.999 -1.788 1.00 0.00 C ATOM 206 C GLU A 26 4.325 4.058 -3.038 1.00 0.00 C ATOM 207 O GLU A 26 3.838 4.129 -4.150 1.00 0.00 O ATOM 208 CB GLU A 26 2.628 2.707 -1.804 1.00 0.00 C ATOM 209 CG GLU A 26 1.440 2.845 -0.851 1.00 0.00 C ATOM 210 CD GLU A 26 0.136 2.803 -1.649 1.00 0.00 C ATOM 211 OE1 GLU A 26 0.162 3.182 -2.809 1.00 0.00 O ATOM 212 OE2 GLU A 26 -0.866 2.393 -1.087 1.00 0.00 O ATOM 0 H GLU A 26 1.596 4.997 -2.148 1.00 0.00 H new ATOM 0 HA GLU A 26 4.078 4.020 -0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 26 2.275 2.500 -2.814 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.252 1.865 -1.505 1.00 0.00 H new ATOM 0 HG2 GLU A 26 1.455 2.040 -0.116 1.00 0.00 H new ATOM 0 HG3 GLU A 26 1.510 3.782 -0.299 1.00 0.00 H new ATOM 219 N MET A 27 5.617 4.027 -2.866 1.00 0.00 N ATOM 220 CA MET A 27 6.528 4.078 -4.042 1.00 0.00 C ATOM 221 C MET A 27 7.074 2.672 -4.316 1.00 0.00 C ATOM 222 O MET A 27 7.527 2.001 -3.405 1.00 0.00 O ATOM 223 CB MET A 27 7.687 5.029 -3.741 1.00 0.00 C ATOM 224 CG MET A 27 7.743 6.120 -4.811 1.00 0.00 C ATOM 225 SD MET A 27 6.545 7.417 -4.413 1.00 0.00 S ATOM 226 CE MET A 27 5.443 7.151 -5.824 1.00 0.00 C ATOM 0 H MET A 27 6.082 3.968 -1.960 1.00 0.00 H new ATOM 0 HA MET A 27 5.984 4.435 -4.917 1.00 0.00 H new ATOM 0 HB2 MET A 27 7.557 5.477 -2.756 1.00 0.00 H new ATOM 0 HB3 MET A 27 8.627 4.478 -3.719 1.00 0.00 H new ATOM 0 HG2 MET A 27 8.747 6.541 -4.864 1.00 0.00 H new ATOM 0 HG3 MET A 27 7.523 5.695 -5.791 1.00 0.00 H new ATOM 0 HE1 MET A 27 4.801 8.023 -5.954 1.00 0.00 H new ATOM 0 HE2 MET A 27 6.036 7.000 -6.726 1.00 0.00 H new ATOM 0 HE3 MET A 27 4.827 6.270 -5.643 1.00 0.00 H new ATOM 236 N PRO A 28 7.019 2.264 -5.561 1.00 0.00 N ATOM 237 CA PRO A 28 7.496 0.934 -5.976 1.00 0.00 C ATOM 238 C PRO A 28 9.022 0.886 -5.939 1.00 0.00 C ATOM 239 O PRO A 28 9.622 -0.168 -6.003 1.00 0.00 O ATOM 240 CB PRO A 28 6.958 0.782 -7.403 1.00 0.00 C ATOM 241 CG PRO A 28 6.687 2.213 -7.918 1.00 0.00 C ATOM 242 CD PRO A 28 6.502 3.094 -6.669 1.00 0.00 C ATOM 0 HA PRO A 28 7.158 0.128 -5.324 1.00 0.00 H new ATOM 0 HB2 PRO A 28 7.681 0.270 -8.039 1.00 0.00 H new ATOM 0 HB3 PRO A 28 6.046 0.186 -7.413 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.517 2.571 -8.527 1.00 0.00 H new ATOM 0 HG3 PRO A 28 5.797 2.238 -8.547 1.00 0.00 H new ATOM 0 HD2 PRO A 28 7.054 4.030 -6.757 1.00 0.00 H new ATOM 0 HD3 PRO A 28 5.455 3.354 -6.517 1.00 0.00 H new ATOM 250 N ASP A 29 9.653 2.019 -5.813 1.00 0.00 N ATOM 251 CA ASP A 29 11.136 2.033 -5.746 1.00 0.00 C ATOM 252 C ASP A 29 11.561 1.870 -4.284 1.00 0.00 C ATOM 253 O ASP A 29 12.694 2.121 -3.930 1.00 0.00 O ATOM 254 CB ASP A 29 11.666 3.358 -6.304 1.00 0.00 C ATOM 255 CG ASP A 29 11.461 4.475 -5.278 1.00 0.00 C ATOM 256 OD1 ASP A 29 10.350 4.969 -5.182 1.00 0.00 O ATOM 257 OD2 ASP A 29 12.420 4.816 -4.605 1.00 0.00 O ATOM 0 H ASP A 29 9.205 2.933 -5.754 1.00 0.00 H new ATOM 0 HA ASP A 29 11.545 1.216 -6.341 1.00 0.00 H new ATOM 0 HB2 ASP A 29 12.725 3.264 -6.545 1.00 0.00 H new ATOM 0 HB3 ASP A 29 11.149 3.605 -7.231 1.00 0.00 H new ATOM 262 N LYS A 30 10.647 1.455 -3.439 1.00 0.00 N ATOM 263 CA LYS A 30 10.954 1.267 -1.998 1.00 0.00 C ATOM 264 C LYS A 30 10.916 2.621 -1.293 1.00 0.00 C ATOM 265 O LYS A 30 11.865 3.027 -0.653 1.00 0.00 O ATOM 266 CB LYS A 30 12.334 0.641 -1.842 1.00 0.00 C ATOM 267 CG LYS A 30 12.458 -0.574 -2.763 1.00 0.00 C ATOM 268 CD LYS A 30 11.774 -1.779 -2.116 1.00 0.00 C ATOM 269 CE LYS A 30 12.394 -2.041 -0.742 1.00 0.00 C ATOM 270 NZ LYS A 30 12.728 -3.487 -0.615 1.00 0.00 N ATOM 0 H LYS A 30 9.685 1.236 -3.699 1.00 0.00 H new ATOM 0 HA LYS A 30 10.212 0.605 -1.551 1.00 0.00 H new ATOM 0 HB2 LYS A 30 13.105 1.373 -2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 30 12.493 0.341 -0.806 1.00 0.00 H new ATOM 0 HG2 LYS A 30 12.001 -0.359 -3.729 1.00 0.00 H new ATOM 0 HG3 LYS A 30 13.509 -0.796 -2.950 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.705 -1.593 -2.015 1.00 0.00 H new ATOM 0 HD3 LYS A 30 11.886 -2.658 -2.751 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.292 -1.437 -0.616 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.699 -1.747 0.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 13.149 -3.665 0.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 11.862 -4.054 -0.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 13.406 -3.753 -1.357 1.00 0.00 H new ATOM 284 N THR A 31 9.822 3.325 -1.403 1.00 0.00 N ATOM 285 CA THR A 31 9.725 4.650 -0.739 1.00 0.00 C ATOM 286 C THR A 31 8.297 4.877 -0.240 1.00 0.00 C ATOM 287 O THR A 31 7.420 4.062 -0.443 1.00 0.00 O ATOM 288 CB THR A 31 10.098 5.748 -1.734 1.00 0.00 C ATOM 289 OG1 THR A 31 11.063 5.250 -2.649 1.00 0.00 O ATOM 290 CG2 THR A 31 10.676 6.948 -0.981 1.00 0.00 C ATOM 0 H THR A 31 8.994 3.038 -1.924 1.00 0.00 H new ATOM 0 HA THR A 31 10.410 4.678 0.108 1.00 0.00 H new ATOM 0 HB THR A 31 9.208 6.060 -2.280 1.00 0.00 H new ATOM 0 HG1 THR A 31 11.326 5.963 -3.268 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.942 7.730 -1.692 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.933 7.331 -0.281 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.566 6.639 -0.432 1.00 0.00 H new ATOM 298 N PHE A 32 8.062 5.982 0.411 1.00 0.00 N ATOM 299 CA PHE A 32 6.695 6.277 0.929 1.00 0.00 C ATOM 300 C PHE A 32 6.574 7.781 1.173 1.00 0.00 C ATOM 301 O PHE A 32 7.524 8.431 1.564 1.00 0.00 O ATOM 302 CB PHE A 32 6.469 5.526 2.242 1.00 0.00 C ATOM 303 CG PHE A 32 5.555 4.350 1.995 1.00 0.00 C ATOM 304 CD1 PHE A 32 6.083 3.134 1.546 1.00 0.00 C ATOM 305 CD2 PHE A 32 4.179 4.478 2.213 1.00 0.00 C ATOM 306 CE1 PHE A 32 5.235 2.046 1.314 1.00 0.00 C ATOM 307 CE2 PHE A 32 3.330 3.389 1.981 1.00 0.00 C ATOM 308 CZ PHE A 32 3.858 2.173 1.531 1.00 0.00 C ATOM 0 H PHE A 32 8.761 6.698 0.608 1.00 0.00 H new ATOM 0 HA PHE A 32 5.948 5.957 0.202 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.421 5.182 2.646 1.00 0.00 H new ATOM 0 HB3 PHE A 32 6.030 6.193 2.984 1.00 0.00 H new ATOM 0 HD1 PHE A 32 7.145 3.036 1.379 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.772 5.416 2.560 1.00 0.00 H new ATOM 0 HE1 PHE A 32 5.643 1.108 0.967 1.00 0.00 H new ATOM 0 HE2 PHE A 32 2.268 3.487 2.149 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.203 1.333 1.351 1.00 0.00 H new ATOM 318 N GLU A 33 5.420 8.346 0.941 1.00 0.00 N ATOM 319 CA GLU A 33 5.262 9.812 1.156 1.00 0.00 C ATOM 320 C GLU A 33 3.865 10.120 1.701 1.00 0.00 C ATOM 321 O GLU A 33 2.886 10.105 0.980 1.00 0.00 O ATOM 322 CB GLU A 33 5.460 10.542 -0.173 1.00 0.00 C ATOM 323 CG GLU A 33 6.481 11.669 0.011 1.00 0.00 C ATOM 324 CD GLU A 33 7.846 11.211 -0.508 1.00 0.00 C ATOM 325 OE1 GLU A 33 7.871 10.462 -1.470 1.00 0.00 O ATOM 326 OE2 GLU A 33 8.842 11.619 0.066 1.00 0.00 O ATOM 0 H GLU A 33 4.585 7.859 0.614 1.00 0.00 H new ATOM 0 HA GLU A 33 6.006 10.147 1.878 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.806 9.844 -0.935 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.511 10.950 -0.521 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.156 12.560 -0.526 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.553 11.941 1.064 1.00 0.00 H new ATOM 333 N CYS A 34 3.771 10.414 2.968 1.00 0.00 N ATOM 334 CA CYS A 34 2.449 10.744 3.573 1.00 0.00 C ATOM 335 C CYS A 34 1.888 11.991 2.875 1.00 0.00 C ATOM 336 O CYS A 34 2.383 13.086 3.050 1.00 0.00 O ATOM 337 CB CYS A 34 2.657 11.017 5.064 1.00 0.00 C ATOM 338 SG CYS A 34 1.069 11.247 5.901 1.00 0.00 S ATOM 0 H CYS A 34 4.559 10.440 3.615 1.00 0.00 H new ATOM 0 HA CYS A 34 1.745 9.920 3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.196 10.186 5.519 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.274 11.906 5.193 1.00 0.00 H new ATOM 0 HG CYS A 34 1.172 12.208 6.771 1.00 0.00 H new ATOM 343 N LEU A 35 0.874 11.827 2.067 1.00 0.00 N ATOM 344 CA LEU A 35 0.299 12.994 1.334 1.00 0.00 C ATOM 345 C LEU A 35 -0.581 13.836 2.260 1.00 0.00 C ATOM 346 O LEU A 35 -1.233 14.765 1.826 1.00 0.00 O ATOM 347 CB LEU A 35 -0.544 12.491 0.162 1.00 0.00 C ATOM 348 CG LEU A 35 0.276 11.508 -0.672 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.528 10.225 -0.885 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.598 12.138 -2.029 1.00 0.00 C ATOM 0 H LEU A 35 0.418 10.933 1.882 1.00 0.00 H new ATOM 0 HA LEU A 35 1.119 13.613 0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.447 12.005 0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.864 13.330 -0.456 1.00 0.00 H new ATOM 0 HG LEU A 35 1.203 11.273 -0.150 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.057 9.524 -1.480 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.760 9.776 0.081 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.455 10.459 -1.408 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.183 11.438 -2.625 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.330 12.372 -2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.170 13.053 -1.879 1.00 0.00 H new ATOM 362 N PHE A 36 -0.610 13.533 3.527 1.00 0.00 N ATOM 363 CA PHE A 36 -1.454 14.339 4.452 1.00 0.00 C ATOM 364 C PHE A 36 -0.998 15.799 4.387 1.00 0.00 C ATOM 365 O PHE A 36 0.184 16.071 4.313 1.00 0.00 O ATOM 366 CB PHE A 36 -1.294 13.813 5.880 1.00 0.00 C ATOM 367 CG PHE A 36 -2.208 14.579 6.808 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.865 15.873 7.219 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.396 13.994 7.261 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.709 16.580 8.084 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.240 14.702 8.125 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.897 15.994 8.536 1.00 0.00 C ATOM 0 H PHE A 36 -0.091 12.769 3.960 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.502 14.265 4.161 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.531 12.750 5.915 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.259 13.919 6.204 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.949 16.326 6.869 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.662 12.996 6.944 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -2.443 17.577 8.402 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.157 14.250 8.474 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.549 16.540 9.202 1.00 0.00 H new ATOM 382 N PRO A 37 -1.946 16.701 4.417 1.00 0.00 N ATOM 383 CA PRO A 37 -1.657 18.143 4.359 1.00 0.00 C ATOM 384 C PRO A 37 -1.089 18.621 5.693 1.00 0.00 C ATOM 385 O PRO A 37 -1.751 18.598 6.711 1.00 0.00 O ATOM 386 CB PRO A 37 -3.020 18.776 4.062 1.00 0.00 C ATOM 387 CG PRO A 37 -4.082 17.746 4.509 1.00 0.00 C ATOM 388 CD PRO A 37 -3.383 16.373 4.518 1.00 0.00 C ATOM 0 HA PRO A 37 -0.912 18.407 3.609 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.138 19.716 4.601 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.121 19.003 3.001 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.468 17.991 5.498 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.932 17.744 3.827 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.603 15.820 5.431 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.710 15.753 3.683 1.00 0.00 H new ATOM 396 N GLY A 38 0.144 19.038 5.691 1.00 0.00 N ATOM 397 CA GLY A 38 0.781 19.501 6.953 1.00 0.00 C ATOM 398 C GLY A 38 1.856 18.491 7.349 1.00 0.00 C ATOM 399 O GLY A 38 2.755 18.788 8.110 1.00 0.00 O ATOM 0 H GLY A 38 0.741 19.078 4.865 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.221 20.489 6.816 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.036 19.591 7.743 1.00 0.00 H new ATOM 403 N CYS A 39 1.767 17.294 6.832 1.00 0.00 N ATOM 404 CA CYS A 39 2.782 16.258 7.170 1.00 0.00 C ATOM 405 C CYS A 39 4.130 16.642 6.559 1.00 0.00 C ATOM 406 O CYS A 39 4.210 17.482 5.684 1.00 0.00 O ATOM 407 CB CYS A 39 2.343 14.910 6.600 1.00 0.00 C ATOM 408 SG CYS A 39 3.366 13.594 7.307 1.00 0.00 S ATOM 0 H CYS A 39 1.035 16.991 6.190 1.00 0.00 H new ATOM 0 HA CYS A 39 2.877 16.188 8.254 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.292 14.731 6.829 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.437 14.914 5.514 1.00 0.00 H new ATOM 0 HG CYS A 39 2.667 12.916 8.168 1.00 0.00 H new ATOM 413 N THR A 40 5.189 16.026 7.006 1.00 0.00 N ATOM 414 CA THR A 40 6.531 16.345 6.446 1.00 0.00 C ATOM 415 C THR A 40 7.472 15.163 6.695 1.00 0.00 C ATOM 416 O THR A 40 8.641 15.337 6.979 1.00 0.00 O ATOM 417 CB THR A 40 7.088 17.598 7.128 1.00 0.00 C ATOM 418 OG1 THR A 40 6.019 18.484 7.430 1.00 0.00 O ATOM 419 CG2 THR A 40 8.079 18.291 6.192 1.00 0.00 C ATOM 0 H THR A 40 5.182 15.314 7.736 1.00 0.00 H new ATOM 0 HA THR A 40 6.447 16.528 5.375 1.00 0.00 H new ATOM 0 HB THR A 40 7.598 17.316 8.049 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.373 19.286 7.868 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.475 19.183 6.677 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.898 17.610 5.960 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.571 18.575 5.270 1.00 0.00 H new ATOM 427 N LYS A 41 6.969 13.961 6.596 1.00 0.00 N ATOM 428 CA LYS A 41 7.833 12.768 6.833 1.00 0.00 C ATOM 429 C LYS A 41 7.690 11.781 5.669 1.00 0.00 C ATOM 430 O LYS A 41 6.657 11.694 5.036 1.00 0.00 O ATOM 431 CB LYS A 41 7.406 12.083 8.133 1.00 0.00 C ATOM 432 CG LYS A 41 8.629 11.462 8.810 1.00 0.00 C ATOM 433 CD LYS A 41 8.196 10.747 10.093 1.00 0.00 C ATOM 434 CE LYS A 41 7.901 11.781 11.181 1.00 0.00 C ATOM 435 NZ LYS A 41 7.713 11.087 12.486 1.00 0.00 N ATOM 0 H LYS A 41 5.998 13.754 6.361 1.00 0.00 H new ATOM 0 HA LYS A 41 8.873 13.087 6.908 1.00 0.00 H new ATOM 0 HB2 LYS A 41 6.936 12.806 8.800 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.663 11.313 7.924 1.00 0.00 H new ATOM 0 HG2 LYS A 41 9.113 10.757 8.134 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.361 12.235 9.042 1.00 0.00 H new ATOM 0 HD2 LYS A 41 7.310 10.141 9.903 1.00 0.00 H new ATOM 0 HD3 LYS A 41 8.981 10.068 10.426 1.00 0.00 H new ATOM 0 HE2 LYS A 41 8.721 12.495 11.251 1.00 0.00 H new ATOM 0 HE3 LYS A 41 7.006 12.348 10.926 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.512 11.789 13.227 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 6.916 10.422 12.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.579 10.565 12.729 1.00 0.00 H new ATOM 449 N THR A 42 8.724 11.032 5.390 1.00 0.00 N ATOM 450 CA THR A 42 8.658 10.041 4.278 1.00 0.00 C ATOM 451 C THR A 42 9.323 8.739 4.731 1.00 0.00 C ATOM 452 O THR A 42 10.273 8.751 5.488 1.00 0.00 O ATOM 453 CB THR A 42 9.389 10.593 3.054 1.00 0.00 C ATOM 454 OG1 THR A 42 10.778 10.313 3.164 1.00 0.00 O ATOM 455 CG2 THR A 42 9.174 12.104 2.969 1.00 0.00 C ATOM 0 H THR A 42 9.614 11.065 5.887 1.00 0.00 H new ATOM 0 HA THR A 42 7.617 9.851 4.016 1.00 0.00 H new ATOM 0 HB THR A 42 8.996 10.122 2.153 1.00 0.00 H new ATOM 0 HG1 THR A 42 11.246 10.666 2.378 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.695 12.497 2.096 1.00 0.00 H new ATOM 0 HG22 THR A 42 8.108 12.315 2.881 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.565 12.578 3.869 1.00 0.00 H new ATOM 463 N PHE A 43 8.826 7.615 4.290 1.00 0.00 N ATOM 464 CA PHE A 43 9.432 6.321 4.721 1.00 0.00 C ATOM 465 C PHE A 43 9.657 5.425 3.501 1.00 0.00 C ATOM 466 O PHE A 43 9.677 5.884 2.377 1.00 0.00 O ATOM 467 CB PHE A 43 8.494 5.613 5.708 1.00 0.00 C ATOM 468 CG PHE A 43 7.594 6.625 6.385 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.587 7.267 5.649 1.00 0.00 C ATOM 470 CD2 PHE A 43 7.763 6.920 7.743 1.00 0.00 C ATOM 471 CE1 PHE A 43 5.753 8.202 6.272 1.00 0.00 C ATOM 472 CE2 PHE A 43 6.927 7.854 8.366 1.00 0.00 C ATOM 473 CZ PHE A 43 5.923 8.496 7.629 1.00 0.00 C ATOM 0 H PHE A 43 8.032 7.536 3.654 1.00 0.00 H new ATOM 0 HA PHE A 43 10.387 6.518 5.207 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.891 4.873 5.182 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.078 5.076 6.456 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.455 7.040 4.601 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.539 6.427 8.310 1.00 0.00 H new ATOM 0 HE1 PHE A 43 4.978 8.697 5.705 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.056 8.080 9.414 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.280 9.219 8.109 1.00 0.00 H new ATOM 483 N LYS A 44 9.833 4.147 3.714 1.00 0.00 N ATOM 484 CA LYS A 44 10.061 3.225 2.566 1.00 0.00 C ATOM 485 C LYS A 44 9.007 2.116 2.573 1.00 0.00 C ATOM 486 O LYS A 44 8.015 2.192 3.271 1.00 0.00 O ATOM 487 CB LYS A 44 11.454 2.603 2.679 1.00 0.00 C ATOM 488 CG LYS A 44 11.524 1.733 3.935 1.00 0.00 C ATOM 489 CD LYS A 44 12.680 2.205 4.821 1.00 0.00 C ATOM 490 CE LYS A 44 12.139 3.124 5.918 1.00 0.00 C ATOM 491 NZ LYS A 44 13.233 3.454 6.874 1.00 0.00 N ATOM 0 H LYS A 44 9.828 3.704 4.633 1.00 0.00 H new ATOM 0 HA LYS A 44 9.986 3.787 1.635 1.00 0.00 H new ATOM 0 HB2 LYS A 44 11.668 2.002 1.795 1.00 0.00 H new ATOM 0 HB3 LYS A 44 12.211 3.386 2.723 1.00 0.00 H new ATOM 0 HG2 LYS A 44 10.584 1.792 4.484 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.667 0.688 3.659 1.00 0.00 H new ATOM 0 HD2 LYS A 44 13.185 1.348 5.266 1.00 0.00 H new ATOM 0 HD3 LYS A 44 13.420 2.734 4.221 1.00 0.00 H new ATOM 0 HE2 LYS A 44 11.739 4.037 5.478 1.00 0.00 H new ATOM 0 HE3 LYS A 44 11.317 2.637 6.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 12.866 4.079 7.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 13.595 2.578 7.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.003 3.936 6.367 1.00 0.00 H new ATOM 505 N ARG A 45 9.213 1.085 1.798 1.00 0.00 N ATOM 506 CA ARG A 45 8.223 -0.028 1.757 1.00 0.00 C ATOM 507 C ARG A 45 7.975 -0.545 3.175 1.00 0.00 C ATOM 508 O ARG A 45 8.852 -1.103 3.805 1.00 0.00 O ATOM 509 CB ARG A 45 8.764 -1.165 0.889 1.00 0.00 C ATOM 510 CG ARG A 45 7.717 -2.277 0.795 1.00 0.00 C ATOM 511 CD ARG A 45 8.395 -3.585 0.384 1.00 0.00 C ATOM 512 NE ARG A 45 7.626 -4.214 -0.726 1.00 0.00 N ATOM 513 CZ ARG A 45 7.703 -5.500 -0.926 1.00 0.00 C ATOM 514 NH1 ARG A 45 8.775 -6.015 -1.460 1.00 0.00 N ATOM 515 NH2 ARG A 45 6.705 -6.274 -0.591 1.00 0.00 N ATOM 0 H ARG A 45 10.025 0.966 1.192 1.00 0.00 H new ATOM 0 HA ARG A 45 7.287 0.338 1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.006 -0.793 -0.107 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.688 -1.555 1.316 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.216 -2.401 1.755 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.951 -2.009 0.068 1.00 0.00 H new ATOM 0 HD2 ARG A 45 9.420 -3.392 0.067 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.447 -4.264 1.235 1.00 0.00 H new ATOM 0 HE ARG A 45 7.039 -3.638 -1.330 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.555 -5.412 -1.722 1.00 0.00 H new ATOM 0 HH12 ARG A 45 8.834 -7.021 -1.616 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.866 -5.872 -0.173 1.00 0.00 H new ATOM 0 HH22 ARG A 45 6.765 -7.280 -0.747 1.00 0.00 H new ATOM 529 N ARG A 46 6.787 -0.365 3.682 1.00 0.00 N ATOM 530 CA ARG A 46 6.482 -0.848 5.058 1.00 0.00 C ATOM 531 C ARG A 46 5.025 -0.529 5.399 1.00 0.00 C ATOM 532 O ARG A 46 4.284 -0.014 4.584 1.00 0.00 O ATOM 533 CB ARG A 46 7.406 -0.150 6.060 1.00 0.00 C ATOM 534 CG ARG A 46 8.482 -1.131 6.535 1.00 0.00 C ATOM 535 CD ARG A 46 9.827 -0.409 6.630 1.00 0.00 C ATOM 536 NE ARG A 46 10.482 -0.744 7.926 1.00 0.00 N ATOM 537 CZ ARG A 46 10.009 -0.258 9.041 1.00 0.00 C ATOM 538 NH1 ARG A 46 10.211 0.995 9.344 1.00 0.00 N ATOM 539 NH2 ARG A 46 9.334 -1.025 9.853 1.00 0.00 N ATOM 0 H ARG A 46 6.014 0.096 3.203 1.00 0.00 H new ATOM 0 HA ARG A 46 6.639 -1.925 5.109 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.871 0.720 5.596 1.00 0.00 H new ATOM 0 HB3 ARG A 46 6.829 0.213 6.911 1.00 0.00 H new ATOM 0 HG2 ARG A 46 8.209 -1.543 7.507 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.556 -1.969 5.842 1.00 0.00 H new ATOM 0 HD2 ARG A 46 10.469 -0.703 5.800 1.00 0.00 H new ATOM 0 HD3 ARG A 46 9.680 0.668 6.553 1.00 0.00 H new ATOM 0 HE ARG A 46 11.300 -1.353 7.942 1.00 0.00 H new ATOM 0 HH11 ARG A 46 10.739 1.595 8.709 1.00 0.00 H new ATOM 0 HH12 ARG A 46 9.841 1.375 10.215 1.00 0.00 H new ATOM 0 HH21 ARG A 46 9.176 -2.004 9.616 1.00 0.00 H new ATOM 0 HH22 ARG A 46 8.964 -0.645 10.724 1.00 0.00 H new ATOM 553 N TYR A 47 4.606 -0.829 6.599 1.00 0.00 N ATOM 554 CA TYR A 47 3.198 -0.543 6.995 1.00 0.00 C ATOM 555 C TYR A 47 3.206 0.148 8.352 1.00 0.00 C ATOM 556 O TYR A 47 2.213 0.174 9.053 1.00 0.00 O ATOM 557 CB TYR A 47 2.393 -1.844 7.120 1.00 0.00 C ATOM 558 CG TYR A 47 3.278 -3.035 6.848 1.00 0.00 C ATOM 559 CD1 TYR A 47 3.504 -3.451 5.535 1.00 0.00 C ATOM 560 CD2 TYR A 47 3.870 -3.722 7.915 1.00 0.00 C ATOM 561 CE1 TYR A 47 4.324 -4.556 5.281 1.00 0.00 C ATOM 562 CE2 TYR A 47 4.691 -4.828 7.664 1.00 0.00 C ATOM 563 CZ TYR A 47 4.918 -5.246 6.346 1.00 0.00 C ATOM 564 OH TYR A 47 5.725 -6.337 6.097 1.00 0.00 O ATOM 0 H TYR A 47 5.180 -1.261 7.323 1.00 0.00 H new ATOM 0 HA TYR A 47 2.740 0.088 6.234 1.00 0.00 H new ATOM 0 HB2 TYR A 47 1.966 -1.921 8.120 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.560 -1.833 6.417 1.00 0.00 H new ATOM 0 HD1 TYR A 47 3.046 -2.919 4.714 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.693 -3.399 8.930 1.00 0.00 H new ATOM 0 HE1 TYR A 47 4.499 -4.877 4.265 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.149 -5.359 8.486 1.00 0.00 H new ATOM 0 HH TYR A 47 6.057 -6.698 6.945 1.00 0.00 H new ATOM 574 N ASN A 48 4.320 0.697 8.738 1.00 0.00 N ATOM 575 CA ASN A 48 4.387 1.370 10.057 1.00 0.00 C ATOM 576 C ASN A 48 4.028 2.845 9.889 1.00 0.00 C ATOM 577 O ASN A 48 3.536 3.488 10.799 1.00 0.00 O ATOM 578 CB ASN A 48 5.802 1.247 10.627 1.00 0.00 C ATOM 579 CG ASN A 48 6.011 -0.166 11.174 1.00 0.00 C ATOM 580 OD1 ASN A 48 6.351 -0.338 12.328 1.00 0.00 O ATOM 581 ND2 ASN A 48 5.824 -1.191 10.389 1.00 0.00 N ATOM 0 H ASN A 48 5.185 0.708 8.197 1.00 0.00 H new ATOM 0 HA ASN A 48 3.683 0.899 10.743 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.538 1.461 9.852 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.951 1.981 11.419 1.00 0.00 H new ATOM 0 HD21 ASN A 48 5.963 -2.137 10.744 1.00 0.00 H new ATOM 0 HD22 ASN A 48 5.539 -1.046 9.420 1.00 0.00 H new ATOM 588 N ILE A 49 4.264 3.389 8.729 1.00 0.00 N ATOM 589 CA ILE A 49 3.929 4.822 8.514 1.00 0.00 C ATOM 590 C ILE A 49 2.405 4.971 8.553 1.00 0.00 C ATOM 591 O ILE A 49 1.880 5.987 8.964 1.00 0.00 O ATOM 592 CB ILE A 49 4.522 5.340 7.177 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.461 5.398 6.066 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.670 4.435 6.718 1.00 0.00 C ATOM 595 CD1 ILE A 49 3.183 3.991 5.541 1.00 0.00 C ATOM 0 H ILE A 49 4.671 2.908 7.927 1.00 0.00 H new ATOM 0 HA ILE A 49 4.371 5.430 9.303 1.00 0.00 H new ATOM 0 HB ILE A 49 4.890 6.350 7.360 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.542 5.840 6.451 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.807 6.037 5.254 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.076 4.811 5.779 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.454 4.429 7.476 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.298 3.421 6.573 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.430 4.038 4.754 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.102 3.564 5.139 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.818 3.365 6.355 1.00 0.00 H new ATOM 607 N ARG A 50 1.690 3.956 8.146 1.00 0.00 N ATOM 608 CA ARG A 50 0.206 4.039 8.186 1.00 0.00 C ATOM 609 C ARG A 50 -0.216 4.280 9.631 1.00 0.00 C ATOM 610 O ARG A 50 -1.199 4.938 9.905 1.00 0.00 O ATOM 611 CB ARG A 50 -0.400 2.729 7.678 1.00 0.00 C ATOM 612 CG ARG A 50 -1.743 3.012 7.004 1.00 0.00 C ATOM 613 CD ARG A 50 -2.879 2.711 7.985 1.00 0.00 C ATOM 614 NE ARG A 50 -3.322 1.299 7.814 1.00 0.00 N ATOM 615 CZ ARG A 50 -4.245 0.806 8.596 1.00 0.00 C ATOM 616 NH1 ARG A 50 -5.159 1.590 9.097 1.00 0.00 N ATOM 617 NH2 ARG A 50 -4.250 -0.468 8.877 1.00 0.00 N ATOM 0 H ARG A 50 2.069 3.079 7.790 1.00 0.00 H new ATOM 0 HA ARG A 50 -0.145 4.852 7.551 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.279 2.252 6.972 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -0.537 2.034 8.507 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -1.790 4.053 6.685 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -1.849 2.399 6.109 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -2.543 2.877 9.009 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -3.714 3.389 7.810 1.00 0.00 H new ATOM 0 HE ARG A 50 -2.905 0.718 7.087 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -5.152 2.586 8.878 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -5.881 1.207 9.708 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.533 -1.079 8.486 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -4.971 -0.853 9.488 1.00 0.00 H new ATOM 631 N SER A 51 0.540 3.769 10.561 1.00 0.00 N ATOM 632 CA SER A 51 0.205 3.994 11.990 1.00 0.00 C ATOM 633 C SER A 51 0.664 5.402 12.358 1.00 0.00 C ATOM 634 O SER A 51 0.115 6.043 13.231 1.00 0.00 O ATOM 635 CB SER A 51 0.937 2.968 12.857 1.00 0.00 C ATOM 636 OG SER A 51 0.406 3.004 14.175 1.00 0.00 O ATOM 0 H SER A 51 1.374 3.206 10.392 1.00 0.00 H new ATOM 0 HA SER A 51 -0.867 3.887 12.155 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.824 1.970 12.434 1.00 0.00 H new ATOM 0 HB3 SER A 51 2.005 3.187 12.876 1.00 0.00 H new ATOM 0 HG SER A 51 0.872 2.347 14.733 1.00 0.00 H new ATOM 642 N HIS A 52 1.669 5.887 11.680 1.00 0.00 N ATOM 643 CA HIS A 52 2.176 7.259 11.962 1.00 0.00 C ATOM 644 C HIS A 52 1.070 8.269 11.677 1.00 0.00 C ATOM 645 O HIS A 52 0.829 9.177 12.448 1.00 0.00 O ATOM 646 CB HIS A 52 3.419 7.531 11.075 1.00 0.00 C ATOM 647 CG HIS A 52 3.321 8.876 10.385 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.172 9.926 10.693 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.451 9.366 9.437 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.793 10.985 9.953 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.747 10.698 9.172 1.00 0.00 N ATOM 0 H HIS A 52 2.162 5.389 10.939 1.00 0.00 H new ATOM 0 HA HIS A 52 2.468 7.351 13.008 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.320 7.500 11.688 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.514 6.743 10.328 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.944 9.901 11.359 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.658 8.801 8.970 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.276 11.950 9.986 1.00 0.00 H new ATOM 659 N ILE A 53 0.394 8.123 10.579 1.00 0.00 N ATOM 660 CA ILE A 53 -0.689 9.092 10.273 1.00 0.00 C ATOM 661 C ILE A 53 -1.793 8.904 11.295 1.00 0.00 C ATOM 662 O ILE A 53 -2.194 9.834 11.956 1.00 0.00 O ATOM 663 CB ILE A 53 -1.258 8.901 8.859 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.938 7.512 8.310 1.00 0.00 C ATOM 665 CG2 ILE A 53 -0.647 9.939 7.927 1.00 0.00 C ATOM 666 CD1 ILE A 53 -1.486 7.406 6.891 1.00 0.00 C ATOM 0 H ILE A 53 0.539 7.387 9.888 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.276 10.100 10.318 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.341 9.015 8.915 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.139 7.344 8.312 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -1.381 6.744 8.944 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -1.048 9.807 6.922 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -0.890 10.939 8.286 1.00 0.00 H new ATOM 0 HG23 ILE A 53 0.436 9.815 7.904 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -1.264 6.418 6.488 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -2.565 7.557 6.906 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.021 8.167 6.264 1.00 0.00 H new ATOM 678 N GLN A 54 -2.269 7.700 11.442 1.00 0.00 N ATOM 679 CA GLN A 54 -3.346 7.437 12.436 1.00 0.00 C ATOM 680 C GLN A 54 -3.085 8.255 13.694 1.00 0.00 C ATOM 681 O GLN A 54 -4.001 8.643 14.390 1.00 0.00 O ATOM 682 CB GLN A 54 -3.377 5.948 12.784 1.00 0.00 C ATOM 683 CG GLN A 54 -4.702 5.343 12.318 1.00 0.00 C ATOM 684 CD GLN A 54 -4.489 4.607 10.994 1.00 0.00 C ATOM 685 OE1 GLN A 54 -4.954 3.498 10.822 1.00 0.00 O ATOM 686 NE2 GLN A 54 -3.800 5.179 10.045 1.00 0.00 N ATOM 0 H GLN A 54 -1.958 6.884 10.915 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.308 7.723 12.011 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -2.543 5.435 12.306 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.261 5.812 13.859 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -5.085 4.655 13.072 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.449 6.127 12.194 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.409 6.110 10.189 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.652 4.695 9.159 1.00 0.00 H new ATOM 695 N THR A 55 -1.847 8.543 13.989 1.00 0.00 N ATOM 696 CA THR A 55 -1.575 9.361 15.194 1.00 0.00 C ATOM 697 C THR A 55 -1.821 10.826 14.854 1.00 0.00 C ATOM 698 O THR A 55 -2.511 11.530 15.565 1.00 0.00 O ATOM 699 CB THR A 55 -0.127 9.161 15.647 1.00 0.00 C ATOM 700 OG1 THR A 55 0.710 10.091 14.973 1.00 0.00 O ATOM 701 CG2 THR A 55 0.322 7.736 15.318 1.00 0.00 C ATOM 0 H THR A 55 -1.028 8.251 13.456 1.00 0.00 H new ATOM 0 HA THR A 55 -2.235 9.055 16.006 1.00 0.00 H new ATOM 0 HB THR A 55 -0.057 9.321 16.723 1.00 0.00 H new ATOM 0 HG1 THR A 55 1.001 9.710 14.118 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.353 7.596 15.641 1.00 0.00 H new ATOM 0 HG22 THR A 55 -0.321 7.023 15.835 1.00 0.00 H new ATOM 0 HG23 THR A 55 0.253 7.572 14.243 1.00 0.00 H new ATOM 709 N HIS A 56 -1.276 11.293 13.769 1.00 0.00 N ATOM 710 CA HIS A 56 -1.497 12.703 13.391 1.00 0.00 C ATOM 711 C HIS A 56 -2.635 12.776 12.374 1.00 0.00 C ATOM 712 O HIS A 56 -2.742 13.702 11.595 1.00 0.00 O ATOM 713 CB HIS A 56 -0.187 13.298 12.869 1.00 0.00 C ATOM 714 CG HIS A 56 -0.062 13.260 11.364 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.598 14.248 10.550 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.697 12.473 10.538 1.00 0.00 C ATOM 717 CE1 HIS A 56 -0.124 14.045 9.302 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.673 12.974 9.242 1.00 0.00 N ATOM 0 H HIS A 56 -0.688 10.756 13.131 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.797 13.299 14.253 1.00 0.00 H new ATOM 0 HB2 HIS A 56 -0.108 14.332 13.206 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.650 12.755 13.308 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -1.233 14.991 10.841 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.236 11.591 10.849 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.360 14.672 8.455 1.00 0.00 H new ATOM 726 N LEU A 57 -3.509 11.801 12.416 1.00 0.00 N ATOM 727 CA LEU A 57 -4.682 11.784 11.505 1.00 0.00 C ATOM 728 C LEU A 57 -5.922 11.313 12.280 1.00 0.00 C ATOM 729 O LEU A 57 -7.039 11.557 11.871 1.00 0.00 O ATOM 730 CB LEU A 57 -4.431 10.839 10.326 1.00 0.00 C ATOM 731 CG LEU A 57 -4.087 11.660 9.085 1.00 0.00 C ATOM 732 CD1 LEU A 57 -2.571 11.827 8.988 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.600 10.934 7.841 1.00 0.00 C ATOM 0 H LEU A 57 -3.454 11.007 13.054 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.844 12.791 11.121 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.616 10.155 10.561 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.315 10.229 10.139 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.556 12.642 9.155 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.325 12.413 8.102 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.204 12.341 9.876 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.101 10.846 8.916 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.356 11.517 6.953 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -4.129 9.953 7.772 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.681 10.813 7.910 1.00 0.00 H new