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 -141:sc= -1.97! USER MOD Set 1.2: A 39 CYS SG : rot 105:sc= -0.461 USER MOD Set 1.3: A 52 HIS : no HE2:sc= -8.33! C(o=-17!,f=-16!) USER MOD Set 1.4: A 56 HIS : no HE2:sc= -5.86! C(o=-17!,f=-15!) USER MOD Set 2.1: A 27 MET CE :methyl -107:sc= -0.641 (180deg=-5.18!) USER MOD Set 2.2: A 31 THR OG1 : rot -142:sc= -3.45! 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+ -167:sc=-0.00777 (180deg=-0.281) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= -0.912 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= -0.296 X(o=-0.3,f=-0.25) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= -2.89! K(o=-2.9!,f=-1.9) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 92 N ILE A 20 -6.694 7.326 5.681 1.00 0.00 N ATOM 93 CA ILE A 20 -5.238 7.002 5.650 1.00 0.00 C ATOM 94 C ILE A 20 -4.817 6.699 4.214 1.00 0.00 C ATOM 95 O ILE A 20 -3.737 7.050 3.783 1.00 0.00 O ATOM 96 CB ILE A 20 -4.965 5.780 6.532 1.00 0.00 C ATOM 97 CG1 ILE A 20 -5.859 5.826 7.775 1.00 0.00 C ATOM 98 CG2 ILE A 20 -3.496 5.782 6.963 1.00 0.00 C ATOM 99 CD1 ILE A 20 -5.863 7.243 8.354 1.00 0.00 C ATOM 0 HA ILE A 20 -4.668 7.852 6.025 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.181 4.873 5.967 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.874 5.525 7.516 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.498 5.119 8.521 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.300 4.913 7.591 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.858 5.743 6.080 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.283 6.691 7.525 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -6.500 7.273 9.238 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -4.847 7.527 8.629 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -6.245 7.940 7.608 1.00 0.00 H new ATOM 111 N ASP A 21 -5.665 6.047 3.470 1.00 0.00 N ATOM 112 CA ASP A 21 -5.319 5.719 2.059 1.00 0.00 C ATOM 113 C ASP A 21 -5.315 6.999 1.223 1.00 0.00 C ATOM 114 O ASP A 21 -4.690 7.071 0.183 1.00 0.00 O ATOM 115 CB ASP A 21 -6.354 4.743 1.494 1.00 0.00 C ATOM 116 CG ASP A 21 -6.105 3.347 2.067 1.00 0.00 C ATOM 117 OD1 ASP A 21 -5.330 3.242 3.005 1.00 0.00 O ATOM 118 OD2 ASP A 21 -6.693 2.406 1.562 1.00 0.00 O ATOM 0 H ASP A 21 -6.583 5.727 3.778 1.00 0.00 H new ATOM 0 HA ASP A 21 -4.331 5.261 2.025 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -7.360 5.077 1.746 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -6.290 4.718 0.406 1.00 0.00 H new ATOM 123 N LYS A 22 -6.007 8.012 1.666 1.00 0.00 N ATOM 124 CA LYS A 22 -6.038 9.285 0.895 1.00 0.00 C ATOM 125 C LYS A 22 -4.786 10.106 1.214 1.00 0.00 C ATOM 126 O LYS A 22 -4.587 11.180 0.681 1.00 0.00 O ATOM 127 CB LYS A 22 -7.284 10.084 1.281 1.00 0.00 C ATOM 128 CG LYS A 22 -7.717 10.956 0.101 1.00 0.00 C ATOM 129 CD LYS A 22 -9.137 11.470 0.341 1.00 0.00 C ATOM 130 CE LYS A 22 -9.079 12.787 1.118 1.00 0.00 C ATOM 131 NZ LYS A 22 -10.062 13.747 0.541 1.00 0.00 N ATOM 0 H LYS A 22 -6.552 8.013 2.528 1.00 0.00 H new ATOM 0 HA LYS A 22 -6.064 9.063 -0.172 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.091 9.407 1.562 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.074 10.708 2.150 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.030 11.794 -0.017 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.679 10.380 -0.824 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.647 11.619 -0.611 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.713 10.732 0.899 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.301 12.611 2.170 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.074 13.206 1.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.023 14.642 1.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.830 13.923 -0.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.019 13.346 0.609 1.00 0.00 H new ATOM 145 N TYR A 23 -3.940 9.612 2.077 1.00 0.00 N ATOM 146 CA TYR A 23 -2.705 10.368 2.423 1.00 0.00 C ATOM 147 C TYR A 23 -1.531 9.396 2.550 1.00 0.00 C ATOM 148 O TYR A 23 -0.628 9.596 3.338 1.00 0.00 O ATOM 149 CB TYR A 23 -2.911 11.102 3.751 1.00 0.00 C ATOM 150 CG TYR A 23 -3.905 12.224 3.558 1.00 0.00 C ATOM 151 CD1 TYR A 23 -3.728 13.143 2.516 1.00 0.00 C ATOM 152 CD2 TYR A 23 -5.001 12.344 4.419 1.00 0.00 C ATOM 153 CE1 TYR A 23 -4.649 14.182 2.336 1.00 0.00 C ATOM 154 CE2 TYR A 23 -5.923 13.383 4.239 1.00 0.00 C ATOM 155 CZ TYR A 23 -5.746 14.302 3.196 1.00 0.00 C ATOM 156 OH TYR A 23 -6.654 15.326 3.019 1.00 0.00 O ATOM 0 H TYR A 23 -4.051 8.719 2.556 1.00 0.00 H new ATOM 0 HA TYR A 23 -2.490 11.094 1.638 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -3.273 10.408 4.510 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -1.962 11.500 4.110 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -2.882 13.050 1.852 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -5.136 11.635 5.223 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -4.513 14.891 1.533 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -6.769 13.476 4.903 1.00 0.00 H new ATOM 0 HH TYR A 23 -7.355 15.263 3.701 1.00 0.00 H new ATOM 166 N VAL A 24 -1.536 8.343 1.777 1.00 0.00 N ATOM 167 CA VAL A 24 -0.420 7.357 1.852 1.00 0.00 C ATOM 168 C VAL A 24 0.181 7.161 0.457 1.00 0.00 C ATOM 169 O VAL A 24 -0.360 6.453 -0.368 1.00 0.00 O ATOM 170 CB VAL A 24 -0.956 6.020 2.371 1.00 0.00 C ATOM 171 CG1 VAL A 24 0.106 4.936 2.186 1.00 0.00 C ATOM 172 CG2 VAL A 24 -1.294 6.152 3.858 1.00 0.00 C ATOM 0 H VAL A 24 -2.264 8.123 1.097 1.00 0.00 H new ATOM 0 HA VAL A 24 0.349 7.727 2.530 1.00 0.00 H new ATOM 0 HB VAL A 24 -1.853 5.747 1.814 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -0.277 3.985 2.556 1.00 0.00 H new ATOM 0 HG12 VAL A 24 0.350 4.842 1.128 1.00 0.00 H new ATOM 0 HG13 VAL A 24 1.003 5.207 2.742 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -1.676 5.201 4.230 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -0.396 6.424 4.412 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -2.051 6.925 3.992 1.00 0.00 H new ATOM 182 N LYS A 25 1.298 7.783 0.188 1.00 0.00 N ATOM 183 CA LYS A 25 1.933 7.632 -1.152 1.00 0.00 C ATOM 184 C LYS A 25 2.852 6.411 -1.145 1.00 0.00 C ATOM 185 O LYS A 25 4.036 6.515 -0.894 1.00 0.00 O ATOM 186 CB LYS A 25 2.753 8.884 -1.474 1.00 0.00 C ATOM 187 CG LYS A 25 3.623 8.623 -2.704 1.00 0.00 C ATOM 188 CD LYS A 25 3.788 9.920 -3.498 1.00 0.00 C ATOM 189 CE LYS A 25 3.014 9.816 -4.814 1.00 0.00 C ATOM 190 NZ LYS A 25 1.611 10.271 -4.600 1.00 0.00 N ATOM 0 H LYS A 25 1.798 8.389 0.839 1.00 0.00 H new ATOM 0 HA LYS A 25 1.158 7.501 -1.907 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.089 9.729 -1.658 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.379 9.150 -0.623 1.00 0.00 H new ATOM 0 HG2 LYS A 25 4.599 8.245 -2.399 1.00 0.00 H new ATOM 0 HG3 LYS A 25 3.166 7.857 -3.330 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.422 10.765 -2.915 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.843 10.104 -3.698 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.493 10.426 -5.580 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.024 8.787 -5.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.029 9.999 -5.418 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.229 9.827 -3.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 1.594 11.305 -4.492 1.00 0.00 H new ATOM 204 N GLU A 26 2.318 5.253 -1.418 1.00 0.00 N ATOM 205 CA GLU A 26 3.162 4.025 -1.424 1.00 0.00 C ATOM 206 C GLU A 26 3.775 3.833 -2.814 1.00 0.00 C ATOM 207 O GLU A 26 3.105 3.440 -3.748 1.00 0.00 O ATOM 208 CB GLU A 26 2.298 2.813 -1.075 1.00 0.00 C ATOM 209 CG GLU A 26 3.137 1.538 -1.183 1.00 0.00 C ATOM 210 CD GLU A 26 2.761 0.787 -2.461 1.00 0.00 C ATOM 211 OE1 GLU A 26 1.743 0.113 -2.450 1.00 0.00 O ATOM 212 OE2 GLU A 26 3.496 0.897 -3.429 1.00 0.00 O ATOM 0 H GLU A 26 1.333 5.104 -1.637 1.00 0.00 H new ATOM 0 HA GLU A 26 3.959 4.128 -0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 26 1.901 2.915 -0.065 1.00 0.00 H new ATOM 0 HB3 GLU A 26 1.443 2.756 -1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 26 4.198 1.788 -1.194 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.968 0.904 -0.313 1.00 0.00 H new ATOM 219 N MET A 27 5.043 4.104 -2.958 1.00 0.00 N ATOM 220 CA MET A 27 5.695 3.934 -4.286 1.00 0.00 C ATOM 221 C MET A 27 6.198 2.492 -4.425 1.00 0.00 C ATOM 222 O MET A 27 6.692 1.915 -3.472 1.00 0.00 O ATOM 223 CB MET A 27 6.874 4.900 -4.405 1.00 0.00 C ATOM 224 CG MET A 27 6.766 5.681 -5.715 1.00 0.00 C ATOM 225 SD MET A 27 6.485 7.432 -5.351 1.00 0.00 S ATOM 226 CE MET A 27 8.023 7.725 -4.445 1.00 0.00 C ATOM 0 H MET A 27 5.656 4.436 -2.213 1.00 0.00 H new ATOM 0 HA MET A 27 4.974 4.146 -5.075 1.00 0.00 H new ATOM 0 HB2 MET A 27 6.881 5.588 -3.559 1.00 0.00 H new ATOM 0 HB3 MET A 27 7.814 4.348 -4.375 1.00 0.00 H new ATOM 0 HG2 MET A 27 7.679 5.562 -6.298 1.00 0.00 H new ATOM 0 HG3 MET A 27 5.948 5.288 -6.319 1.00 0.00 H new ATOM 0 HE1 MET A 27 7.806 7.824 -3.382 1.00 0.00 H new ATOM 0 HE2 MET A 27 8.702 6.886 -4.600 1.00 0.00 H new ATOM 0 HE3 MET A 27 8.490 8.641 -4.807 1.00 0.00 H new ATOM 236 N PRO A 28 6.060 1.952 -5.612 1.00 0.00 N ATOM 237 CA PRO A 28 6.487 0.574 -5.906 1.00 0.00 C ATOM 238 C PRO A 28 8.011 0.490 -5.952 1.00 0.00 C ATOM 239 O PRO A 28 8.583 -0.581 -6.000 1.00 0.00 O ATOM 240 CB PRO A 28 5.860 0.280 -7.274 1.00 0.00 C ATOM 241 CG PRO A 28 5.582 1.654 -7.925 1.00 0.00 C ATOM 242 CD PRO A 28 5.491 2.670 -6.772 1.00 0.00 C ATOM 0 HA PRO A 28 6.174 -0.147 -5.150 1.00 0.00 H new ATOM 0 HB2 PRO A 28 6.534 -0.314 -7.891 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.939 -0.293 -7.165 1.00 0.00 H new ATOM 0 HG2 PRO A 28 6.379 1.924 -8.618 1.00 0.00 H new ATOM 0 HG3 PRO A 28 4.655 1.632 -8.498 1.00 0.00 H new ATOM 0 HD2 PRO A 28 6.054 3.577 -6.995 1.00 0.00 H new ATOM 0 HD3 PRO A 28 4.460 2.972 -6.587 1.00 0.00 H new ATOM 250 N ASP A 29 8.673 1.612 -5.912 1.00 0.00 N ATOM 251 CA ASP A 29 10.158 1.593 -5.926 1.00 0.00 C ATOM 252 C ASP A 29 10.655 1.489 -4.482 1.00 0.00 C ATOM 253 O ASP A 29 11.814 1.711 -4.203 1.00 0.00 O ATOM 254 CB ASP A 29 10.688 2.877 -6.572 1.00 0.00 C ATOM 255 CG ASP A 29 10.541 4.049 -5.598 1.00 0.00 C ATOM 256 OD1 ASP A 29 9.484 4.657 -5.589 1.00 0.00 O ATOM 257 OD2 ASP A 29 11.490 4.320 -4.881 1.00 0.00 O ATOM 0 H ASP A 29 8.249 2.539 -5.870 1.00 0.00 H new ATOM 0 HA ASP A 29 10.516 0.741 -6.504 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.735 2.751 -6.847 1.00 0.00 H new ATOM 0 HB3 ASP A 29 10.140 3.085 -7.491 1.00 0.00 H new ATOM 262 N LYS A 30 9.770 1.161 -3.569 1.00 0.00 N ATOM 263 CA LYS A 30 10.149 1.042 -2.139 1.00 0.00 C ATOM 264 C LYS A 30 10.200 2.437 -1.526 1.00 0.00 C ATOM 265 O LYS A 30 11.222 2.876 -1.037 1.00 0.00 O ATOM 266 CB LYS A 30 11.511 0.370 -2.019 1.00 0.00 C ATOM 267 CG LYS A 30 11.534 -0.899 -2.874 1.00 0.00 C ATOM 268 CD LYS A 30 12.918 -1.068 -3.504 1.00 0.00 C ATOM 269 CE LYS A 30 13.284 -2.552 -3.540 1.00 0.00 C ATOM 270 NZ LYS A 30 14.473 -2.791 -2.674 1.00 0.00 N ATOM 0 H LYS A 30 8.788 0.969 -3.766 1.00 0.00 H new ATOM 0 HA LYS A 30 9.413 0.436 -1.611 1.00 0.00 H new ATOM 0 HB2 LYS A 30 12.295 1.054 -2.344 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.715 0.123 -0.977 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.294 -1.767 -2.261 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.774 -0.839 -3.653 1.00 0.00 H new ATOM 0 HD2 LYS A 30 12.922 -0.657 -4.513 1.00 0.00 H new ATOM 0 HD3 LYS A 30 13.661 -0.513 -2.931 1.00 0.00 H new ATOM 0 HE2 LYS A 30 12.443 -3.154 -3.195 1.00 0.00 H new ATOM 0 HE3 LYS A 30 13.498 -2.860 -4.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.723 -3.800 -2.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 15.275 -2.228 -3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.252 -2.512 -1.697 1.00 0.00 H new ATOM 284 N THR A 31 9.104 3.143 -1.560 1.00 0.00 N ATOM 285 CA THR A 31 9.094 4.513 -0.991 1.00 0.00 C ATOM 286 C THR A 31 7.758 4.785 -0.296 1.00 0.00 C ATOM 287 O THR A 31 6.846 3.984 -0.339 1.00 0.00 O ATOM 288 CB THR A 31 9.299 5.522 -2.116 1.00 0.00 C ATOM 289 OG1 THR A 31 10.020 4.907 -3.174 1.00 0.00 O ATOM 290 CG2 THR A 31 10.085 6.725 -1.592 1.00 0.00 C ATOM 0 H THR A 31 8.218 2.829 -1.957 1.00 0.00 H new ATOM 0 HA THR A 31 9.897 4.605 -0.259 1.00 0.00 H new ATOM 0 HB THR A 31 8.329 5.859 -2.483 1.00 0.00 H new ATOM 0 HG1 THR A 31 10.646 5.553 -3.562 1.00 0.00 H new ATOM 0 HG21 THR A 31 10.230 7.444 -2.398 1.00 0.00 H new ATOM 0 HG22 THR A 31 9.531 7.196 -0.781 1.00 0.00 H new ATOM 0 HG23 THR A 31 11.056 6.393 -1.223 1.00 0.00 H new ATOM 298 N PHE A 32 7.641 5.915 0.347 1.00 0.00 N ATOM 299 CA PHE A 32 6.373 6.256 1.053 1.00 0.00 C ATOM 300 C PHE A 32 6.317 7.770 1.268 1.00 0.00 C ATOM 301 O PHE A 32 7.321 8.401 1.532 1.00 0.00 O ATOM 302 CB PHE A 32 6.340 5.545 2.406 1.00 0.00 C ATOM 303 CG PHE A 32 5.473 4.312 2.310 1.00 0.00 C ATOM 304 CD1 PHE A 32 4.085 4.419 2.456 1.00 0.00 C ATOM 305 CD2 PHE A 32 6.059 3.061 2.077 1.00 0.00 C ATOM 306 CE1 PHE A 32 3.282 3.276 2.369 1.00 0.00 C ATOM 307 CE2 PHE A 32 5.255 1.918 1.989 1.00 0.00 C ATOM 308 CZ PHE A 32 3.866 2.025 2.135 1.00 0.00 C ATOM 0 H PHE A 32 8.374 6.621 0.414 1.00 0.00 H new ATOM 0 HA PHE A 32 5.518 5.937 0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 32 7.350 5.269 2.708 1.00 0.00 H new ATOM 0 HB3 PHE A 32 5.951 6.216 3.172 1.00 0.00 H new ATOM 0 HD1 PHE A 32 3.634 5.384 2.636 1.00 0.00 H new ATOM 0 HD2 PHE A 32 7.130 2.978 1.965 1.00 0.00 H new ATOM 0 HE1 PHE A 32 2.211 3.359 2.482 1.00 0.00 H new ATOM 0 HE2 PHE A 32 5.706 0.953 1.808 1.00 0.00 H new ATOM 0 HZ PHE A 32 3.246 1.143 2.067 1.00 0.00 H new ATOM 318 N GLU A 33 5.160 8.363 1.156 1.00 0.00 N ATOM 319 CA GLU A 33 5.069 9.838 1.354 1.00 0.00 C ATOM 320 C GLU A 33 3.718 10.206 1.971 1.00 0.00 C ATOM 321 O GLU A 33 2.724 10.332 1.284 1.00 0.00 O ATOM 322 CB GLU A 33 5.222 10.546 0.006 1.00 0.00 C ATOM 323 CG GLU A 33 6.215 11.702 0.146 1.00 0.00 C ATOM 324 CD GLU A 33 6.337 12.438 -1.190 1.00 0.00 C ATOM 325 OE1 GLU A 33 6.529 11.773 -2.195 1.00 0.00 O ATOM 326 OE2 GLU A 33 6.236 13.654 -1.186 1.00 0.00 O ATOM 0 H GLU A 33 4.280 7.895 0.938 1.00 0.00 H new ATOM 0 HA GLU A 33 5.866 10.154 2.028 1.00 0.00 H new ATOM 0 HB2 GLU A 33 5.572 9.842 -0.749 1.00 0.00 H new ATOM 0 HB3 GLU A 33 4.256 10.921 -0.331 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.881 12.390 0.923 1.00 0.00 H new ATOM 0 HG3 GLU A 33 7.189 11.323 0.454 1.00 0.00 H new ATOM 333 N CYS A 34 3.680 10.400 3.261 1.00 0.00 N ATOM 334 CA CYS A 34 2.402 10.783 3.925 1.00 0.00 C ATOM 335 C CYS A 34 1.894 12.075 3.281 1.00 0.00 C ATOM 336 O CYS A 34 2.387 13.151 3.553 1.00 0.00 O ATOM 337 CB CYS A 34 2.667 11.007 5.415 1.00 0.00 C ATOM 338 SG CYS A 34 1.114 11.269 6.308 1.00 0.00 S ATOM 0 H CYS A 34 4.481 10.309 3.885 1.00 0.00 H new ATOM 0 HA CYS A 34 1.654 9.998 3.810 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.190 10.146 5.830 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.319 11.870 5.548 1.00 0.00 H new ATOM 0 HG CYS A 34 1.281 12.193 7.207 1.00 0.00 H new ATOM 343 N LEU A 35 0.929 11.975 2.407 1.00 0.00 N ATOM 344 CA LEU A 35 0.412 13.193 1.722 1.00 0.00 C ATOM 345 C LEU A 35 -0.467 14.016 2.667 1.00 0.00 C ATOM 346 O LEU A 35 -1.047 15.007 2.269 1.00 0.00 O ATOM 347 CB LEU A 35 -0.410 12.779 0.502 1.00 0.00 C ATOM 348 CG LEU A 35 0.428 11.861 -0.388 1.00 0.00 C ATOM 349 CD1 LEU A 35 -0.213 10.473 -0.438 1.00 0.00 C ATOM 350 CD2 LEU A 35 0.493 12.444 -1.802 1.00 0.00 C ATOM 0 H LEU A 35 0.476 11.101 2.138 1.00 0.00 H new ATOM 0 HA LEU A 35 1.260 13.804 1.413 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -1.318 12.266 0.819 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -0.721 13.661 -0.057 1.00 0.00 H new ATOM 0 HG LEU A 35 1.436 11.780 0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 35 0.385 9.819 -1.073 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.260 10.058 0.569 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -1.221 10.552 -0.846 1.00 0.00 H new ATOM 0 HD21 LEU A 35 1.090 11.791 -2.438 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.515 12.524 -2.209 1.00 0.00 H new ATOM 0 HD23 LEU A 35 0.950 13.433 -1.767 1.00 0.00 H new ATOM 362 N PHE A 36 -0.574 13.635 3.909 1.00 0.00 N ATOM 363 CA PHE A 36 -1.419 14.433 4.840 1.00 0.00 C ATOM 364 C PHE A 36 -0.944 15.889 4.806 1.00 0.00 C ATOM 365 O PHE A 36 0.241 16.145 4.725 1.00 0.00 O ATOM 366 CB PHE A 36 -1.281 13.878 6.258 1.00 0.00 C ATOM 367 CG PHE A 36 -2.065 14.740 7.218 1.00 0.00 C ATOM 368 CD1 PHE A 36 -1.508 15.924 7.709 1.00 0.00 C ATOM 369 CD2 PHE A 36 -3.347 14.351 7.623 1.00 0.00 C ATOM 370 CE1 PHE A 36 -2.230 16.720 8.606 1.00 0.00 C ATOM 371 CE2 PHE A 36 -4.070 15.146 8.519 1.00 0.00 C ATOM 372 CZ PHE A 36 -3.511 16.331 9.012 1.00 0.00 C ATOM 0 H PHE A 36 -0.120 12.817 4.316 1.00 0.00 H new ATOM 0 HA PHE A 36 -2.465 14.377 4.537 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -1.645 12.851 6.295 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -0.231 13.854 6.549 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -0.519 16.225 7.396 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -3.778 13.437 7.244 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -1.798 17.635 8.985 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.060 14.845 8.830 1.00 0.00 H new ATOM 0 HZ PHE A 36 -4.068 16.944 9.705 1.00 0.00 H new ATOM 382 N PRO A 37 -1.879 16.802 4.862 1.00 0.00 N ATOM 383 CA PRO A 37 -1.573 18.242 4.832 1.00 0.00 C ATOM 384 C PRO A 37 -1.003 18.693 6.175 1.00 0.00 C ATOM 385 O PRO A 37 -1.695 18.760 7.171 1.00 0.00 O ATOM 386 CB PRO A 37 -2.927 18.895 4.546 1.00 0.00 C ATOM 387 CG PRO A 37 -4.003 17.870 4.975 1.00 0.00 C ATOM 388 CD PRO A 37 -3.320 16.489 4.967 1.00 0.00 C ATOM 0 HA PRO A 37 -0.822 18.509 4.088 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -3.034 19.827 5.101 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -3.024 19.141 3.489 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -4.390 18.106 5.966 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -4.851 17.888 4.290 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -3.541 15.929 5.876 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -3.658 15.881 4.128 1.00 0.00 H new ATOM 396 N GLY A 38 0.264 18.990 6.206 1.00 0.00 N ATOM 397 CA GLY A 38 0.906 19.419 7.476 1.00 0.00 C ATOM 398 C GLY A 38 2.025 18.432 7.801 1.00 0.00 C ATOM 399 O GLY A 38 2.917 18.714 8.576 1.00 0.00 O ATOM 0 H GLY A 38 0.887 18.953 5.399 1.00 0.00 H new ATOM 0 HA2 GLY A 38 1.306 20.428 7.378 1.00 0.00 H new ATOM 0 HA3 GLY A 38 0.174 19.443 8.283 1.00 0.00 H new ATOM 403 N CYS A 39 1.981 17.269 7.204 1.00 0.00 N ATOM 404 CA CYS A 39 3.036 16.251 7.463 1.00 0.00 C ATOM 405 C CYS A 39 4.339 16.675 6.780 1.00 0.00 C ATOM 406 O CYS A 39 4.362 17.581 5.971 1.00 0.00 O ATOM 407 CB CYS A 39 2.591 14.906 6.894 1.00 0.00 C ATOM 408 SG CYS A 39 3.556 13.577 7.652 1.00 0.00 S ATOM 0 H CYS A 39 1.256 16.982 6.546 1.00 0.00 H new ATOM 0 HA CYS A 39 3.197 16.165 8.538 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.529 14.752 7.085 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.725 14.895 5.812 1.00 0.00 H new ATOM 0 HG CYS A 39 2.819 12.944 8.516 1.00 0.00 H new ATOM 413 N THR A 40 5.422 16.018 7.094 1.00 0.00 N ATOM 414 CA THR A 40 6.721 16.375 6.459 1.00 0.00 C ATOM 415 C THR A 40 7.692 15.202 6.604 1.00 0.00 C ATOM 416 O THR A 40 8.895 15.378 6.617 1.00 0.00 O ATOM 417 CB THR A 40 7.307 17.612 7.143 1.00 0.00 C ATOM 418 OG1 THR A 40 6.253 18.397 7.681 1.00 0.00 O ATOM 419 CG2 THR A 40 8.092 18.438 6.123 1.00 0.00 C ATOM 0 H THR A 40 5.463 15.249 7.763 1.00 0.00 H new ATOM 0 HA THR A 40 6.562 16.591 5.403 1.00 0.00 H new ATOM 0 HB THR A 40 7.975 17.301 7.946 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.627 19.189 8.121 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.509 19.319 6.611 1.00 0.00 H new ATOM 0 HG22 THR A 40 8.901 17.834 5.711 1.00 0.00 H new ATOM 0 HG23 THR A 40 7.427 18.750 5.318 1.00 0.00 H new ATOM 427 N LYS A 41 7.182 14.006 6.718 1.00 0.00 N ATOM 428 CA LYS A 41 8.081 12.827 6.868 1.00 0.00 C ATOM 429 C LYS A 41 7.782 11.802 5.772 1.00 0.00 C ATOM 430 O LYS A 41 6.644 11.557 5.428 1.00 0.00 O ATOM 431 CB LYS A 41 7.852 12.185 8.237 1.00 0.00 C ATOM 432 CG LYS A 41 9.105 11.412 8.655 1.00 0.00 C ATOM 433 CD LYS A 41 9.327 11.574 10.158 1.00 0.00 C ATOM 434 CE LYS A 41 8.129 11.000 10.916 1.00 0.00 C ATOM 435 NZ LYS A 41 8.214 11.395 12.350 1.00 0.00 N ATOM 0 H LYS A 41 6.184 13.795 6.714 1.00 0.00 H new ATOM 0 HA LYS A 41 9.118 13.153 6.782 1.00 0.00 H new ATOM 0 HB2 LYS A 41 7.622 12.952 8.976 1.00 0.00 H new ATOM 0 HB3 LYS A 41 6.994 11.514 8.197 1.00 0.00 H new ATOM 0 HG2 LYS A 41 8.994 10.357 8.405 1.00 0.00 H new ATOM 0 HG3 LYS A 41 9.972 11.780 8.107 1.00 0.00 H new ATOM 0 HD2 LYS A 41 10.241 11.061 10.459 1.00 0.00 H new ATOM 0 HD3 LYS A 41 9.457 12.628 10.406 1.00 0.00 H new ATOM 0 HE2 LYS A 41 7.200 11.367 10.481 1.00 0.00 H new ATOM 0 HE3 LYS A 41 8.115 9.914 10.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 7.400 11.005 12.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 9.094 11.024 12.761 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 8.207 12.432 12.425 1.00 0.00 H new ATOM 449 N THR A 42 8.802 11.195 5.226 1.00 0.00 N ATOM 450 CA THR A 42 8.588 10.177 4.160 1.00 0.00 C ATOM 451 C THR A 42 9.299 8.883 4.554 1.00 0.00 C ATOM 452 O THR A 42 10.319 8.904 5.216 1.00 0.00 O ATOM 453 CB THR A 42 9.158 10.691 2.838 1.00 0.00 C ATOM 454 OG1 THR A 42 10.557 10.442 2.799 1.00 0.00 O ATOM 455 CG2 THR A 42 8.901 12.194 2.717 1.00 0.00 C ATOM 0 H THR A 42 9.777 11.362 5.474 1.00 0.00 H new ATOM 0 HA THR A 42 7.521 9.989 4.042 1.00 0.00 H new ATOM 0 HB THR A 42 8.673 10.176 2.009 1.00 0.00 H new ATOM 0 HG1 THR A 42 10.924 10.769 1.951 1.00 0.00 H new ATOM 0 HG21 THR A 42 9.308 12.558 1.774 1.00 0.00 H new ATOM 0 HG22 THR A 42 7.828 12.383 2.746 1.00 0.00 H new ATOM 0 HG23 THR A 42 9.383 12.713 3.545 1.00 0.00 H new ATOM 463 N PHE A 43 8.770 7.754 4.168 1.00 0.00 N ATOM 464 CA PHE A 43 9.424 6.468 4.538 1.00 0.00 C ATOM 465 C PHE A 43 9.626 5.615 3.284 1.00 0.00 C ATOM 466 O PHE A 43 9.355 6.044 2.179 1.00 0.00 O ATOM 467 CB PHE A 43 8.537 5.718 5.536 1.00 0.00 C ATOM 468 CG PHE A 43 7.797 6.713 6.403 1.00 0.00 C ATOM 469 CD1 PHE A 43 6.741 7.460 5.863 1.00 0.00 C ATOM 470 CD2 PHE A 43 8.167 6.889 7.742 1.00 0.00 C ATOM 471 CE1 PHE A 43 6.056 8.383 6.661 1.00 0.00 C ATOM 472 CE2 PHE A 43 7.480 7.813 8.541 1.00 0.00 C ATOM 473 CZ PHE A 43 6.425 8.559 8.001 1.00 0.00 C ATOM 0 H PHE A 43 7.917 7.667 3.615 1.00 0.00 H new ATOM 0 HA PHE A 43 10.394 6.669 4.993 1.00 0.00 H new ATOM 0 HB2 PHE A 43 7.827 5.085 5.003 1.00 0.00 H new ATOM 0 HB3 PHE A 43 9.146 5.061 6.157 1.00 0.00 H new ATOM 0 HD1 PHE A 43 6.456 7.323 4.830 1.00 0.00 H new ATOM 0 HD2 PHE A 43 8.981 6.314 8.158 1.00 0.00 H new ATOM 0 HE1 PHE A 43 5.243 8.959 6.244 1.00 0.00 H new ATOM 0 HE2 PHE A 43 7.764 7.950 9.574 1.00 0.00 H new ATOM 0 HZ PHE A 43 5.896 9.270 8.618 1.00 0.00 H new ATOM 483 N LYS A 44 10.105 4.410 3.442 1.00 0.00 N ATOM 484 CA LYS A 44 10.326 3.537 2.255 1.00 0.00 C ATOM 485 C LYS A 44 9.883 2.108 2.575 1.00 0.00 C ATOM 486 O LYS A 44 10.367 1.491 3.503 1.00 0.00 O ATOM 487 CB LYS A 44 11.813 3.542 1.889 1.00 0.00 C ATOM 488 CG LYS A 44 12.319 4.984 1.818 1.00 0.00 C ATOM 489 CD LYS A 44 13.848 4.988 1.762 1.00 0.00 C ATOM 490 CE LYS A 44 14.372 6.369 2.163 1.00 0.00 C ATOM 491 NZ LYS A 44 15.140 6.960 1.032 1.00 0.00 N ATOM 0 H LYS A 44 10.352 3.994 4.340 1.00 0.00 H new ATOM 0 HA LYS A 44 9.742 3.915 1.415 1.00 0.00 H new ATOM 0 HB2 LYS A 44 12.382 2.982 2.631 1.00 0.00 H new ATOM 0 HB3 LYS A 44 11.964 3.045 0.930 1.00 0.00 H new ATOM 0 HG2 LYS A 44 11.911 5.480 0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 44 11.975 5.544 2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 44 14.249 4.227 2.432 1.00 0.00 H new ATOM 0 HD3 LYS A 44 14.186 4.737 0.756 1.00 0.00 H new ATOM 0 HE2 LYS A 44 13.540 7.021 2.431 1.00 0.00 H new ATOM 0 HE3 LYS A 44 15.009 6.286 3.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 15.495 7.898 1.306 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 15.942 6.341 0.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 14.520 7.054 0.203 1.00 0.00 H new ATOM 505 N ARG A 45 8.967 1.577 1.808 1.00 0.00 N ATOM 506 CA ARG A 45 8.486 0.187 2.059 1.00 0.00 C ATOM 507 C ARG A 45 8.322 -0.041 3.561 1.00 0.00 C ATOM 508 O ARG A 45 9.054 -0.798 4.169 1.00 0.00 O ATOM 509 CB ARG A 45 9.502 -0.814 1.501 1.00 0.00 C ATOM 510 CG ARG A 45 8.836 -2.183 1.355 1.00 0.00 C ATOM 511 CD ARG A 45 8.091 -2.250 0.021 1.00 0.00 C ATOM 512 NE ARG A 45 8.110 -3.650 -0.488 1.00 0.00 N ATOM 513 CZ ARG A 45 9.004 -4.012 -1.366 1.00 0.00 C ATOM 514 NH1 ARG A 45 10.204 -3.503 -1.323 1.00 0.00 N ATOM 515 NH2 ARG A 45 8.698 -4.885 -2.287 1.00 0.00 N ATOM 0 H ARG A 45 8.530 2.048 1.016 1.00 0.00 H new ATOM 0 HA ARG A 45 7.524 0.046 1.566 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.873 -0.473 0.535 1.00 0.00 H new ATOM 0 HB3 ARG A 45 10.363 -0.885 2.166 1.00 0.00 H new ATOM 0 HG2 ARG A 45 9.587 -2.971 1.404 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.143 -2.352 2.179 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.063 -1.912 0.149 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.558 -1.582 -0.703 1.00 0.00 H new ATOM 0 HE ARG A 45 7.424 -4.325 -0.150 1.00 0.00 H new ATOM 0 HH11 ARG A 45 10.443 -2.822 -0.603 1.00 0.00 H new ATOM 0 HH12 ARG A 45 10.903 -3.786 -2.010 1.00 0.00 H new ATOM 0 HH21 ARG A 45 7.760 -5.284 -2.320 1.00 0.00 H new ATOM 0 HH22 ARG A 45 9.397 -5.168 -2.974 1.00 0.00 H new ATOM 529 N ARG A 46 7.367 0.608 4.169 1.00 0.00 N ATOM 530 CA ARG A 46 7.160 0.427 5.633 1.00 0.00 C ATOM 531 C ARG A 46 5.669 0.522 5.957 1.00 0.00 C ATOM 532 O ARG A 46 4.979 1.412 5.502 1.00 0.00 O ATOM 533 CB ARG A 46 7.917 1.520 6.391 1.00 0.00 C ATOM 534 CG ARG A 46 8.184 1.059 7.825 1.00 0.00 C ATOM 535 CD ARG A 46 9.320 1.892 8.422 1.00 0.00 C ATOM 536 NE ARG A 46 10.218 1.010 9.219 1.00 0.00 N ATOM 537 CZ ARG A 46 10.999 1.525 10.127 1.00 0.00 C ATOM 538 NH1 ARG A 46 10.485 2.119 11.169 1.00 0.00 N ATOM 539 NH2 ARG A 46 12.295 1.448 9.994 1.00 0.00 N ATOM 0 H ARG A 46 6.722 1.255 3.716 1.00 0.00 H new ATOM 0 HA ARG A 46 7.533 -0.552 5.934 1.00 0.00 H new ATOM 0 HB2 ARG A 46 8.858 1.740 5.888 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.336 2.442 6.397 1.00 0.00 H new ATOM 0 HG2 ARG A 46 7.282 1.168 8.428 1.00 0.00 H new ATOM 0 HG3 ARG A 46 8.449 0.002 7.836 1.00 0.00 H new ATOM 0 HD2 ARG A 46 9.884 2.380 7.627 1.00 0.00 H new ATOM 0 HD3 ARG A 46 8.913 2.681 9.054 1.00 0.00 H new ATOM 0 HE ARG A 46 10.222 0.003 9.054 1.00 0.00 H new ATOM 0 HH11 ARG A 46 9.472 2.180 11.273 1.00 0.00 H new ATOM 0 HH12 ARG A 46 11.096 2.522 11.879 1.00 0.00 H new ATOM 0 HH21 ARG A 46 12.697 0.985 9.179 1.00 0.00 H new ATOM 0 HH22 ARG A 46 12.905 1.851 10.705 1.00 0.00 H new ATOM 553 N TYR A 47 5.168 -0.387 6.748 1.00 0.00 N ATOM 554 CA TYR A 47 3.722 -0.347 7.111 1.00 0.00 C ATOM 555 C TYR A 47 3.594 0.264 8.497 1.00 0.00 C ATOM 556 O TYR A 47 2.599 0.098 9.173 1.00 0.00 O ATOM 557 CB TYR A 47 3.125 -1.762 7.153 1.00 0.00 C ATOM 558 CG TYR A 47 4.189 -2.790 6.861 1.00 0.00 C ATOM 559 CD1 TYR A 47 5.024 -3.243 7.890 1.00 0.00 C ATOM 560 CD2 TYR A 47 4.338 -3.288 5.566 1.00 0.00 C ATOM 561 CE1 TYR A 47 6.013 -4.197 7.619 1.00 0.00 C ATOM 562 CE2 TYR A 47 5.325 -4.243 5.291 1.00 0.00 C ATOM 563 CZ TYR A 47 6.162 -4.698 6.320 1.00 0.00 C ATOM 564 OH TYR A 47 7.135 -5.639 6.050 1.00 0.00 O ATOM 0 H TYR A 47 5.697 -1.156 7.159 1.00 0.00 H new ATOM 0 HA TYR A 47 3.188 0.240 6.363 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.688 -1.950 8.134 1.00 0.00 H new ATOM 0 HB3 TYR A 47 2.319 -1.846 6.423 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.905 -2.857 8.892 1.00 0.00 H new ATOM 0 HD2 TYR A 47 3.692 -2.937 4.775 1.00 0.00 H new ATOM 0 HE1 TYR A 47 6.660 -4.546 8.411 1.00 0.00 H new ATOM 0 HE2 TYR A 47 5.441 -4.628 4.289 1.00 0.00 H new ATOM 0 HH TYR A 47 7.102 -5.881 5.101 1.00 0.00 H new ATOM 574 N ASN A 48 4.598 0.966 8.933 1.00 0.00 N ATOM 575 CA ASN A 48 4.532 1.576 10.278 1.00 0.00 C ATOM 576 C ASN A 48 4.159 3.047 10.132 1.00 0.00 C ATOM 577 O ASN A 48 3.683 3.681 11.055 1.00 0.00 O ATOM 578 CB ASN A 48 5.892 1.455 10.967 1.00 0.00 C ATOM 579 CG ASN A 48 6.347 -0.005 10.951 1.00 0.00 C ATOM 580 OD1 ASN A 48 5.566 -0.900 11.210 1.00 0.00 O ATOM 581 ND2 ASN A 48 7.587 -0.287 10.657 1.00 0.00 N ATOM 0 H ASN A 48 5.459 1.142 8.415 1.00 0.00 H new ATOM 0 HA ASN A 48 3.783 1.062 10.881 1.00 0.00 H new ATOM 0 HB2 ASN A 48 6.626 2.081 10.458 1.00 0.00 H new ATOM 0 HB3 ASN A 48 5.824 1.814 11.994 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.900 -1.258 10.645 1.00 0.00 H new ATOM 0 HD22 ASN A 48 8.243 0.463 10.440 1.00 0.00 H new ATOM 588 N ILE A 49 4.364 3.592 8.966 1.00 0.00 N ATOM 589 CA ILE A 49 4.013 5.022 8.751 1.00 0.00 C ATOM 590 C ILE A 49 2.486 5.136 8.696 1.00 0.00 C ATOM 591 O ILE A 49 1.913 6.140 9.071 1.00 0.00 O ATOM 592 CB ILE A 49 4.674 5.571 7.455 1.00 0.00 C ATOM 593 CG1 ILE A 49 3.625 5.865 6.375 1.00 0.00 C ATOM 594 CG2 ILE A 49 5.690 4.569 6.898 1.00 0.00 C ATOM 595 CD1 ILE A 49 2.994 4.561 5.895 1.00 0.00 C ATOM 0 H ILE A 49 4.757 3.112 8.157 1.00 0.00 H new ATOM 0 HA ILE A 49 4.394 5.627 9.574 1.00 0.00 H new ATOM 0 HB ILE A 49 5.181 6.499 7.721 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.856 6.526 6.774 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.089 6.385 5.537 1.00 0.00 H new ATOM 0 HG21 ILE A 49 6.140 4.973 5.991 1.00 0.00 H new ATOM 0 HG22 ILE A 49 6.468 4.389 7.640 1.00 0.00 H new ATOM 0 HG23 ILE A 49 5.186 3.631 6.665 1.00 0.00 H new ATOM 0 HD11 ILE A 49 2.250 4.777 5.128 1.00 0.00 H new ATOM 0 HD12 ILE A 49 3.767 3.915 5.479 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.514 4.058 6.735 1.00 0.00 H new ATOM 607 N ARG A 50 1.823 4.102 8.248 1.00 0.00 N ATOM 608 CA ARG A 50 0.337 4.146 8.192 1.00 0.00 C ATOM 609 C ARG A 50 -0.185 4.480 9.587 1.00 0.00 C ATOM 610 O ARG A 50 -0.990 5.372 9.765 1.00 0.00 O ATOM 611 CB ARG A 50 -0.203 2.782 7.758 1.00 0.00 C ATOM 612 CG ARG A 50 -0.234 2.705 6.231 1.00 0.00 C ATOM 613 CD ARG A 50 -0.478 1.258 5.800 1.00 0.00 C ATOM 614 NE ARG A 50 -1.828 0.825 6.258 1.00 0.00 N ATOM 615 CZ ARG A 50 -2.168 -0.433 6.190 1.00 0.00 C ATOM 616 NH1 ARG A 50 -1.433 -1.272 5.513 1.00 0.00 N ATOM 617 NH2 ARG A 50 -3.244 -0.852 6.798 1.00 0.00 N ATOM 0 H ARG A 50 2.246 3.234 7.920 1.00 0.00 H new ATOM 0 HA ARG A 50 0.011 4.900 7.475 1.00 0.00 H new ATOM 0 HB2 ARG A 50 0.425 1.987 8.160 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -1.205 2.631 8.160 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -1.020 3.350 5.839 1.00 0.00 H new ATOM 0 HG3 ARG A 50 0.709 3.065 5.819 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -0.405 1.173 4.716 1.00 0.00 H new ATOM 0 HD3 ARG A 50 0.287 0.607 6.223 1.00 0.00 H new ATOM 0 HE ARG A 50 -2.487 1.512 6.625 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.592 -0.945 5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.699 -2.255 5.460 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.819 -0.196 7.326 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -3.510 -1.835 6.745 1.00 0.00 H new ATOM 631 N SER A 51 0.286 3.779 10.582 1.00 0.00 N ATOM 632 CA SER A 51 -0.165 4.068 11.969 1.00 0.00 C ATOM 633 C SER A 51 0.272 5.485 12.331 1.00 0.00 C ATOM 634 O SER A 51 -0.436 6.216 12.995 1.00 0.00 O ATOM 635 CB SER A 51 0.472 3.070 12.936 1.00 0.00 C ATOM 636 OG SER A 51 -0.002 3.324 14.252 1.00 0.00 O ATOM 0 H SER A 51 0.962 3.021 10.493 1.00 0.00 H new ATOM 0 HA SER A 51 -1.249 3.981 12.037 1.00 0.00 H new ATOM 0 HB2 SER A 51 0.226 2.050 12.639 1.00 0.00 H new ATOM 0 HB3 SER A 51 1.558 3.158 12.905 1.00 0.00 H new ATOM 0 HG SER A 51 0.403 2.685 14.875 1.00 0.00 H new ATOM 642 N HIS A 52 1.433 5.880 11.886 1.00 0.00 N ATOM 643 CA HIS A 52 1.919 7.255 12.188 1.00 0.00 C ATOM 644 C HIS A 52 0.846 8.253 11.760 1.00 0.00 C ATOM 645 O HIS A 52 0.595 9.236 12.427 1.00 0.00 O ATOM 646 CB HIS A 52 3.251 7.499 11.429 1.00 0.00 C ATOM 647 CG HIS A 52 3.267 8.856 10.754 1.00 0.00 C ATOM 648 ND1 HIS A 52 4.207 9.827 11.065 1.00 0.00 N ATOM 649 CD2 HIS A 52 2.446 9.424 9.809 1.00 0.00 C ATOM 650 CE1 HIS A 52 3.922 10.918 10.328 1.00 0.00 C ATOM 651 NE2 HIS A 52 2.854 10.725 9.547 1.00 0.00 N ATOM 0 H HIS A 52 2.066 5.309 11.326 1.00 0.00 H new ATOM 0 HA HIS A 52 2.107 7.378 13.255 1.00 0.00 H new ATOM 0 HB2 HIS A 52 4.086 7.429 12.126 1.00 0.00 H new ATOM 0 HB3 HIS A 52 3.393 6.718 10.682 1.00 0.00 H new ATOM 0 HD1 HIS A 52 4.974 9.732 11.730 1.00 0.00 H new ATOM 0 HD2 HIS A 52 1.607 8.931 9.340 1.00 0.00 H new ATOM 0 HE1 HIS A 52 4.488 11.837 10.364 1.00 0.00 H new ATOM 659 N ILE A 53 0.216 8.008 10.653 1.00 0.00 N ATOM 660 CA ILE A 53 -0.836 8.942 10.187 1.00 0.00 C ATOM 661 C ILE A 53 -2.020 8.847 11.140 1.00 0.00 C ATOM 662 O ILE A 53 -2.389 9.801 11.791 1.00 0.00 O ATOM 663 CB ILE A 53 -1.284 8.540 8.776 1.00 0.00 C ATOM 664 CG1 ILE A 53 -0.073 8.469 7.842 1.00 0.00 C ATOM 665 CG2 ILE A 53 -2.272 9.569 8.236 1.00 0.00 C ATOM 666 CD1 ILE A 53 -0.539 8.166 6.415 1.00 0.00 C ATOM 0 H ILE A 53 0.383 7.202 10.051 1.00 0.00 H new ATOM 0 HA ILE A 53 -0.452 9.962 10.165 1.00 0.00 H new ATOM 0 HB ILE A 53 -1.762 7.562 8.825 1.00 0.00 H new ATOM 0 HG12 ILE A 53 0.471 9.413 7.864 1.00 0.00 H new ATOM 0 HG13 ILE A 53 0.616 7.696 8.182 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -2.587 9.279 7.234 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -3.142 9.616 8.891 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -1.793 10.548 8.197 1.00 0.00 H new ATOM 0 HD11 ILE A 53 0.325 8.116 5.753 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.064 7.211 6.399 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -1.210 8.955 6.076 1.00 0.00 H new ATOM 678 N GLN A 54 -2.610 7.694 11.225 1.00 0.00 N ATOM 679 CA GLN A 54 -3.777 7.511 12.126 1.00 0.00 C ATOM 680 C GLN A 54 -3.526 8.200 13.462 1.00 0.00 C ATOM 681 O GLN A 54 -4.452 8.632 14.120 1.00 0.00 O ATOM 682 CB GLN A 54 -4.015 6.017 12.359 1.00 0.00 C ATOM 683 CG GLN A 54 -5.313 5.592 11.669 1.00 0.00 C ATOM 684 CD GLN A 54 -5.067 4.315 10.863 1.00 0.00 C ATOM 685 OE1 GLN A 54 -5.772 3.337 11.022 1.00 0.00 O ATOM 686 NE2 GLN A 54 -4.091 4.281 9.998 1.00 0.00 N ATOM 0 H GLN A 54 -2.332 6.862 10.705 1.00 0.00 H new ATOM 0 HA GLN A 54 -4.656 7.954 11.659 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.177 5.439 11.968 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -4.074 5.810 13.427 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -6.093 5.422 12.411 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -5.666 6.387 11.012 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -3.499 5.101 9.864 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -3.920 3.434 9.455 1.00 0.00 H new ATOM 695 N THR A 55 -2.298 8.314 13.887 1.00 0.00 N ATOM 696 CA THR A 55 -2.063 8.985 15.191 1.00 0.00 C ATOM 697 C THR A 55 -2.066 10.499 14.987 1.00 0.00 C ATOM 698 O THR A 55 -2.608 11.240 15.785 1.00 0.00 O ATOM 699 CB THR A 55 -0.735 8.501 15.805 1.00 0.00 C ATOM 700 OG1 THR A 55 -0.866 8.455 17.219 1.00 0.00 O ATOM 701 CG2 THR A 55 0.418 9.442 15.438 1.00 0.00 C ATOM 0 H THR A 55 -1.467 7.980 13.400 1.00 0.00 H new ATOM 0 HA THR A 55 -2.861 8.729 15.888 1.00 0.00 H new ATOM 0 HB THR A 55 -0.512 7.510 15.410 1.00 0.00 H new ATOM 0 HG1 THR A 55 -0.025 8.146 17.616 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.343 9.076 15.885 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.528 9.477 14.354 1.00 0.00 H new ATOM 0 HG23 THR A 55 0.205 10.443 15.814 1.00 0.00 H new ATOM 709 N HIS A 56 -1.480 10.968 13.926 1.00 0.00 N ATOM 710 CA HIS A 56 -1.471 12.423 13.683 1.00 0.00 C ATOM 711 C HIS A 56 -2.564 12.768 12.672 1.00 0.00 C ATOM 712 O HIS A 56 -2.580 13.826 12.076 1.00 0.00 O ATOM 713 CB HIS A 56 -0.067 12.843 13.237 1.00 0.00 C ATOM 714 CG HIS A 56 0.080 13.033 11.750 1.00 0.00 C ATOM 715 ND1 HIS A 56 -0.363 14.169 11.088 1.00 0.00 N ATOM 716 CD2 HIS A 56 0.794 12.322 10.830 1.00 0.00 C ATOM 717 CE1 HIS A 56 0.119 14.110 9.828 1.00 0.00 C ATOM 718 NE2 HIS A 56 0.835 13.001 9.621 1.00 0.00 N ATOM 0 H HIS A 56 -1.008 10.403 13.220 1.00 0.00 H new ATOM 0 HA HIS A 56 -1.696 12.983 14.591 1.00 0.00 H new ATOM 0 HB2 HIS A 56 0.197 13.774 13.738 1.00 0.00 H new ATOM 0 HB3 HIS A 56 0.647 12.089 13.568 1.00 0.00 H new ATOM 0 HD1 HIS A 56 -0.944 14.910 11.480 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.261 11.366 11.017 1.00 0.00 H new ATOM 0 HE1 HIS A 56 -0.053 14.868 9.078 1.00 0.00 H new ATOM 726 N LEU A 57 -3.516 11.879 12.523 1.00 0.00 N ATOM 727 CA LEU A 57 -4.659 12.136 11.607 1.00 0.00 C ATOM 728 C LEU A 57 -5.969 11.879 12.363 1.00 0.00 C ATOM 729 O LEU A 57 -7.004 12.417 12.019 1.00 0.00 O ATOM 730 CB LEU A 57 -4.586 11.219 10.383 1.00 0.00 C ATOM 731 CG LEU A 57 -4.104 12.028 9.182 1.00 0.00 C ATOM 732 CD1 LEU A 57 -2.589 12.219 9.271 1.00 0.00 C ATOM 733 CD2 LEU A 57 -4.453 11.286 7.890 1.00 0.00 C ATOM 0 H LEU A 57 -3.546 10.980 13.004 1.00 0.00 H new ATOM 0 HA LEU A 57 -4.618 13.171 11.266 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -3.906 10.389 10.575 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -5.566 10.788 10.177 1.00 0.00 H new ATOM 0 HG LEU A 57 -4.593 13.002 9.181 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -2.244 12.797 8.413 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.343 12.751 10.190 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.099 11.245 9.273 1.00 0.00 H new ATOM 0 HD21 LEU A 57 -4.108 11.865 7.033 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -3.967 10.310 7.888 1.00 0.00 H new ATOM 0 HD23 LEU A 57 -5.533 11.153 7.827 1.00 0.00 H new