USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 270 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 11 SER OG : rot -39:sc= 0.326 USER MOD Set 1.2: A 13 HIS :FLIP no HD1:sc= -2.53! C(o=-3.1!,f=-2.2!) USER MOD Single : A 1 CYS N :NH3+ -112:sc= -1.74 (180deg=-4.54!) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.633 USER MOD Single : A 5 ASN :FLIP amide:sc= -0.433 F(o=-1.1,f=-0.43) USER MOD Single : A 6 ASN : amide:sc= 0.439 K(o=0.44,f=-0.29) USER MOD Single : A 7 ASN : amide:sc= -0.0844 X(o=-0.084,f=0) USER MOD Single : A 8 THR OG1 : rot -50:sc= -0.312 USER MOD Single : A 10 LYS NZ :NH3+ -155:sc= 1.72 (180deg=0.0711) USER MOD Single : A 21 TYR OH : rot 123:sc= 1.22 USER MOD Single : A 22 THR OG1 : rot -63:sc= 0.962 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0559 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 34 HIS : no HD1:sc= -0.0898 X(o=-0.09,f=-0.11) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.083 -2.256 -3.315 1.00 0.00 N ATOM 2 CA CYS A 1 5.473 -2.435 -4.705 1.00 0.00 C ATOM 3 C CYS A 1 6.723 -1.609 -5.094 1.00 0.00 C ATOM 4 O CYS A 1 7.560 -1.264 -4.264 1.00 0.00 O ATOM 5 CB CYS A 1 4.265 -2.264 -5.662 1.00 0.00 C ATOM 6 SG CYS A 1 2.691 -3.026 -5.138 1.00 0.00 S ATOM 0 H1 CYS A 1 5.244 -3.141 -2.793 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.651 -1.495 -2.890 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.075 -2.004 -3.267 1.00 0.00 H new ATOM 0 HA CYS A 1 5.796 -3.469 -4.822 1.00 0.00 H new ATOM 0 HB2 CYS A 1 4.095 -1.197 -5.808 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.538 -2.679 -6.632 1.00 0.00 H new ATOM 12 N THR A 2 6.840 -1.368 -6.404 1.00 0.00 N ATOM 13 CA THR A 2 7.933 -0.845 -7.236 1.00 0.00 C ATOM 14 C THR A 2 8.613 0.440 -6.713 1.00 0.00 C ATOM 15 O THR A 2 9.045 0.531 -5.567 1.00 0.00 O ATOM 16 CB THR A 2 7.257 -0.613 -8.626 1.00 0.00 C ATOM 17 OG1 THR A 2 8.190 -0.205 -9.607 1.00 0.00 O ATOM 18 CG2 THR A 2 6.102 0.426 -8.596 1.00 0.00 C ATOM 0 H THR A 2 6.038 -1.569 -7.001 1.00 0.00 H new ATOM 0 HA THR A 2 8.764 -1.550 -7.253 1.00 0.00 H new ATOM 0 HB THR A 2 6.837 -1.585 -8.884 1.00 0.00 H new ATOM 0 HG1 THR A 2 7.729 -0.072 -10.462 1.00 0.00 H new ATOM 0 HG21 THR A 2 5.683 0.533 -9.596 1.00 0.00 H new ATOM 0 HG22 THR A 2 5.325 0.086 -7.911 1.00 0.00 H new ATOM 0 HG23 THR A 2 6.487 1.388 -8.259 1.00 0.00 H new ATOM 26 N ARG A 3 8.803 1.419 -7.587 1.00 0.00 N ATOM 27 CA ARG A 3 9.326 2.746 -7.336 1.00 0.00 C ATOM 28 C ARG A 3 8.147 3.744 -7.372 1.00 0.00 C ATOM 29 O ARG A 3 8.063 4.556 -8.292 1.00 0.00 O ATOM 30 CB ARG A 3 10.384 2.969 -8.431 1.00 0.00 C ATOM 31 CG ARG A 3 11.077 4.336 -8.352 1.00 0.00 C ATOM 32 CD ARG A 3 10.897 5.081 -9.680 1.00 0.00 C ATOM 33 NE ARG A 3 11.656 6.347 -9.692 1.00 0.00 N ATOM 34 CZ ARG A 3 11.317 7.543 -10.142 1.00 0.00 C ATOM 35 NH1 ARG A 3 10.086 7.824 -10.500 1.00 0.00 N ATOM 36 NH2 ARG A 3 12.256 8.462 -10.218 1.00 0.00 N ATOM 0 H ARG A 3 8.574 1.289 -8.572 1.00 0.00 H new ATOM 0 HA ARG A 3 9.795 2.881 -6.361 1.00 0.00 H new ATOM 0 HB2 ARG A 3 11.138 2.185 -8.360 1.00 0.00 H new ATOM 0 HB3 ARG A 3 9.910 2.868 -9.407 1.00 0.00 H new ATOM 0 HG2 ARG A 3 10.656 4.922 -7.535 1.00 0.00 H new ATOM 0 HG3 ARG A 3 12.138 4.206 -8.137 1.00 0.00 H new ATOM 0 HD2 ARG A 3 11.229 4.448 -10.503 1.00 0.00 H new ATOM 0 HD3 ARG A 3 9.839 5.287 -9.843 1.00 0.00 H new ATOM 0 HE ARG A 3 12.591 6.290 -9.289 1.00 0.00 H new ATOM 0 HH11 ARG A 3 9.360 7.110 -10.435 1.00 0.00 H new ATOM 0 HH12 ARG A 3 9.855 8.756 -10.843 1.00 0.00 H new ATOM 0 HH21 ARG A 3 13.210 8.241 -9.934 1.00 0.00 H new ATOM 0 HH22 ARG A 3 12.029 9.396 -10.561 1.00 0.00 H new ATOM 50 N PRO A 4 7.203 3.698 -6.406 1.00 0.00 N ATOM 51 CA PRO A 4 6.006 4.542 -6.414 1.00 0.00 C ATOM 52 C PRO A 4 6.314 6.049 -6.513 1.00 0.00 C ATOM 53 O PRO A 4 5.565 6.780 -7.149 1.00 0.00 O ATOM 54 CB PRO A 4 5.208 4.161 -5.153 1.00 0.00 C ATOM 55 CG PRO A 4 6.212 3.439 -4.256 1.00 0.00 C ATOM 56 CD PRO A 4 7.184 2.815 -5.247 1.00 0.00 C ATOM 0 HA PRO A 4 5.416 4.360 -7.312 1.00 0.00 H new ATOM 0 HB2 PRO A 4 4.802 5.045 -4.660 1.00 0.00 H new ATOM 0 HB3 PRO A 4 4.364 3.517 -5.399 1.00 0.00 H new ATOM 0 HG2 PRO A 4 6.716 4.129 -3.579 1.00 0.00 H new ATOM 0 HG3 PRO A 4 5.728 2.683 -3.638 1.00 0.00 H new ATOM 0 HD2 PRO A 4 8.179 2.723 -4.811 1.00 0.00 H new ATOM 0 HD3 PRO A 4 6.864 1.811 -5.527 1.00 0.00 H new ATOM 64 N ASN A 5 7.438 6.500 -5.937 1.00 0.00 N ATOM 65 CA ASN A 5 7.943 7.870 -5.803 1.00 0.00 C ATOM 66 C ASN A 5 6.960 8.903 -5.187 1.00 0.00 C ATOM 67 O ASN A 5 7.313 9.542 -4.192 1.00 0.00 O ATOM 68 CB ASN A 5 8.649 8.311 -7.097 1.00 0.00 C ATOM 69 CG ASN A 5 7.771 8.301 -8.343 1.00 0.00 C ATOM 70 OD1 ASN A 5 7.685 7.176 -9.037 1.00 0.00 O flip ATOM 71 ND2 ASN A 5 7.187 9.304 -8.719 1.00 0.00 N flip ATOM 0 H ASN A 5 8.085 5.839 -5.507 1.00 0.00 H new ATOM 0 HA ASN A 5 8.701 7.845 -5.020 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.041 9.318 -6.955 1.00 0.00 H new ATOM 0 HB3 ASN A 5 9.504 7.657 -7.268 1.00 0.00 H new ATOM 0 HD21 ASN A 5 7.257 10.167 -8.180 1.00 0.00 H new ATOM 0 HD22 ASN A 5 6.629 9.279 -9.572 1.00 0.00 H new ATOM 78 N ASN A 6 5.736 9.049 -5.719 1.00 0.00 N ATOM 79 CA ASN A 6 4.611 9.817 -5.150 1.00 0.00 C ATOM 80 C ASN A 6 4.514 9.705 -3.605 1.00 0.00 C ATOM 81 O ASN A 6 3.987 8.726 -3.077 1.00 0.00 O ATOM 82 CB ASN A 6 3.285 9.451 -5.866 1.00 0.00 C ATOM 83 CG ASN A 6 3.053 7.963 -6.163 1.00 0.00 C ATOM 84 OD1 ASN A 6 2.665 7.593 -7.262 1.00 0.00 O ATOM 85 ND2 ASN A 6 3.284 7.068 -5.219 1.00 0.00 N ATOM 0 H ASN A 6 5.489 8.611 -6.606 1.00 0.00 H new ATOM 0 HA ASN A 6 4.809 10.872 -5.339 1.00 0.00 H new ATOM 0 HB2 ASN A 6 2.457 9.810 -5.254 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.245 9.997 -6.809 1.00 0.00 H new ATOM 0 HD21 ASN A 6 3.139 6.077 -5.410 1.00 0.00 H new ATOM 0 HD22 ASN A 6 3.608 7.368 -4.300 1.00 0.00 H new ATOM 92 N ASN A 7 5.092 10.690 -2.897 1.00 0.00 N ATOM 93 CA ASN A 7 5.341 10.730 -1.447 1.00 0.00 C ATOM 94 C ASN A 7 5.796 9.409 -0.801 1.00 0.00 C ATOM 95 O ASN A 7 5.497 9.095 0.357 1.00 0.00 O ATOM 96 CB ASN A 7 4.170 11.402 -0.719 1.00 0.00 C ATOM 97 CG ASN A 7 4.229 12.914 -0.927 1.00 0.00 C ATOM 98 OD1 ASN A 7 3.406 13.508 -1.605 1.00 0.00 O ATOM 99 ND2 ASN A 7 5.255 13.552 -0.377 1.00 0.00 N ATOM 0 H ASN A 7 5.421 11.539 -3.356 1.00 0.00 H new ATOM 0 HA ASN A 7 6.227 11.352 -1.321 1.00 0.00 H new ATOM 0 HB2 ASN A 7 3.224 11.011 -1.094 1.00 0.00 H new ATOM 0 HB3 ASN A 7 4.211 11.170 0.345 1.00 0.00 H new ATOM 0 HD21 ASN A 7 5.366 14.556 -0.518 1.00 0.00 H new ATOM 0 HD22 ASN A 7 5.932 13.038 0.186 1.00 0.00 H new ATOM 106 N THR A 8 6.649 8.683 -1.520 1.00 0.00 N ATOM 107 CA THR A 8 7.371 7.532 -0.986 1.00 0.00 C ATOM 108 C THR A 8 8.457 7.986 0.006 1.00 0.00 C ATOM 109 O THR A 8 8.659 7.335 1.031 1.00 0.00 O ATOM 110 CB THR A 8 7.970 6.707 -2.131 1.00 0.00 C ATOM 111 OG1 THR A 8 7.005 6.517 -3.140 1.00 0.00 O ATOM 112 CG2 THR A 8 8.381 5.333 -1.614 1.00 0.00 C ATOM 0 H THR A 8 6.860 8.879 -2.498 1.00 0.00 H new ATOM 0 HA THR A 8 6.671 6.898 -0.442 1.00 0.00 H new ATOM 0 HB THR A 8 8.834 7.241 -2.527 1.00 0.00 H new ATOM 0 HG1 THR A 8 6.174 6.187 -2.740 1.00 0.00 H new ATOM 0 HG21 THR A 8 8.806 4.749 -2.430 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.124 5.448 -0.825 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.507 4.817 -1.216 1.00 0.00 H new ATOM 120 N ARG A 9 9.088 9.135 -0.274 1.00 0.00 N ATOM 121 CA ARG A 9 10.199 9.757 0.447 1.00 0.00 C ATOM 122 C ARG A 9 9.777 10.700 1.602 1.00 0.00 C ATOM 123 O ARG A 9 9.359 11.828 1.355 1.00 0.00 O ATOM 124 CB ARG A 9 11.043 10.529 -0.585 1.00 0.00 C ATOM 125 CG ARG A 9 11.636 9.597 -1.659 1.00 0.00 C ATOM 126 CD ARG A 9 12.744 10.293 -2.457 1.00 0.00 C ATOM 127 NE ARG A 9 13.955 10.449 -1.626 1.00 0.00 N ATOM 128 CZ ARG A 9 14.764 11.482 -1.510 1.00 0.00 C ATOM 129 NH1 ARG A 9 14.666 12.537 -2.281 1.00 0.00 N ATOM 130 NH2 ARG A 9 15.669 11.472 -0.560 1.00 0.00 N ATOM 0 H ARG A 9 8.808 9.697 -1.078 1.00 0.00 H new ATOM 0 HA ARG A 9 10.762 8.960 0.933 1.00 0.00 H new ATOM 0 HB2 ARG A 9 10.424 11.287 -1.065 1.00 0.00 H new ATOM 0 HB3 ARG A 9 11.851 11.053 -0.074 1.00 0.00 H new ATOM 0 HG2 ARG A 9 12.036 8.701 -1.184 1.00 0.00 H new ATOM 0 HG3 ARG A 9 10.847 9.273 -2.337 1.00 0.00 H new ATOM 0 HD2 ARG A 9 12.979 9.712 -3.349 1.00 0.00 H new ATOM 0 HD3 ARG A 9 12.399 11.270 -2.795 1.00 0.00 H new ATOM 0 HE ARG A 9 14.201 9.638 -1.059 1.00 0.00 H new ATOM 0 HH11 ARG A 9 13.945 12.577 -3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 9 15.311 13.318 -2.161 1.00 0.00 H new ATOM 0 HH21 ARG A 9 15.736 10.674 0.072 1.00 0.00 H new ATOM 0 HH22 ARG A 9 16.305 12.262 -0.453 1.00 0.00 H new ATOM 144 N LYS A 10 9.937 10.268 2.862 1.00 0.00 N ATOM 145 CA LYS A 10 9.823 11.109 4.073 1.00 0.00 C ATOM 146 C LYS A 10 11.227 11.405 4.660 1.00 0.00 C ATOM 147 O LYS A 10 11.485 11.252 5.850 1.00 0.00 O ATOM 148 CB LYS A 10 8.845 10.485 5.096 1.00 0.00 C ATOM 149 CG LYS A 10 7.360 10.689 4.723 1.00 0.00 C ATOM 150 CD LYS A 10 6.625 9.395 4.338 1.00 0.00 C ATOM 151 CE LYS A 10 7.250 8.747 3.104 1.00 0.00 C ATOM 152 NZ LYS A 10 6.390 7.703 2.511 1.00 0.00 N ATOM 0 H LYS A 10 10.156 9.295 3.078 1.00 0.00 H new ATOM 0 HA LYS A 10 9.391 12.072 3.800 1.00 0.00 H new ATOM 0 HB2 LYS A 10 9.049 9.417 5.179 1.00 0.00 H new ATOM 0 HB3 LYS A 10 9.029 10.921 6.078 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.845 11.149 5.566 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.299 11.390 3.891 1.00 0.00 H new ATOM 0 HD2 LYS A 10 6.655 8.695 5.173 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.575 9.615 4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.449 9.515 2.357 1.00 0.00 H new ATOM 0 HE3 LYS A 10 8.211 8.310 3.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 6.978 7.027 1.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 5.880 7.203 3.267 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.705 8.144 1.864 1.00 0.00 H new ATOM 166 N SER A 11 12.129 11.852 3.778 1.00 0.00 N ATOM 167 CA SER A 11 13.526 12.253 4.014 1.00 0.00 C ATOM 168 C SER A 11 14.138 12.716 2.682 1.00 0.00 C ATOM 169 O SER A 11 15.144 12.195 2.207 1.00 0.00 O ATOM 170 CB SER A 11 14.327 11.112 4.672 1.00 0.00 C ATOM 171 OG SER A 11 15.692 11.475 4.776 1.00 0.00 O ATOM 0 H SER A 11 11.881 11.952 2.794 1.00 0.00 H new ATOM 0 HA SER A 11 13.562 13.086 4.716 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.923 10.897 5.661 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.229 10.201 4.082 1.00 0.00 H new ATOM 0 HG SER A 11 15.966 11.954 3.966 1.00 0.00 H new ATOM 177 N ILE A 12 13.497 13.714 2.067 1.00 0.00 N ATOM 178 CA ILE A 12 13.756 14.185 0.705 1.00 0.00 C ATOM 179 C ILE A 12 15.221 14.584 0.439 1.00 0.00 C ATOM 180 O ILE A 12 15.845 14.134 -0.528 1.00 0.00 O ATOM 181 CB ILE A 12 12.733 15.273 0.346 1.00 0.00 C ATOM 182 CG1 ILE A 12 11.300 14.689 0.303 1.00 0.00 C ATOM 183 CG2 ILE A 12 13.078 15.967 -0.979 1.00 0.00 C ATOM 184 CD1 ILE A 12 10.203 15.755 0.188 1.00 0.00 C ATOM 0 H ILE A 12 12.751 14.238 2.525 1.00 0.00 H new ATOM 0 HA ILE A 12 13.616 13.346 0.024 1.00 0.00 H new ATOM 0 HB ILE A 12 12.775 16.029 1.130 1.00 0.00 H new ATOM 0 HG12 ILE A 12 11.221 14.006 -0.543 1.00 0.00 H new ATOM 0 HG13 ILE A 12 11.130 14.101 1.205 1.00 0.00 H new ATOM 0 HG21 ILE A 12 12.330 16.729 -1.196 1.00 0.00 H new ATOM 0 HG22 ILE A 12 14.060 16.434 -0.900 1.00 0.00 H new ATOM 0 HG23 ILE A 12 13.090 15.231 -1.783 1.00 0.00 H new ATOM 0 HD11 ILE A 12 9.227 15.271 0.163 1.00 0.00 H new ATOM 0 HD12 ILE A 12 10.255 16.424 1.047 1.00 0.00 H new ATOM 0 HD13 ILE A 12 10.347 16.328 -0.728 1.00 0.00 H new ATOM 196 N HIS A 13 15.733 15.419 1.330 1.00 0.00 N ATOM 197 CA HIS A 13 16.976 16.164 1.316 1.00 0.00 C ATOM 198 C HIS A 13 18.267 15.364 1.082 1.00 0.00 C ATOM 199 O HIS A 13 18.701 15.150 -0.048 1.00 0.00 O ATOM 200 CB HIS A 13 16.970 17.001 2.617 1.00 0.00 C ATOM 201 CG HIS A 13 16.910 16.258 3.943 1.00 0.00 C ATOM 202 ND1 HIS A 13 16.106 15.239 4.400 1.00 0.00 N flip ATOM 203 CD2 HIS A 13 17.841 16.449 4.955 1.00 0.00 C flip ATOM 204 CE1 HIS A 13 16.525 14.787 5.640 1.00 0.00 C flip ATOM 205 NE2 HIS A 13 17.571 15.556 5.924 1.00 0.00 N flip ATOM 0 H HIS A 13 15.217 15.612 2.188 1.00 0.00 H new ATOM 0 HA HIS A 13 17.003 16.793 0.426 1.00 0.00 H new ATOM 0 HB2 HIS A 13 17.868 17.619 2.621 1.00 0.00 H new ATOM 0 HB3 HIS A 13 16.117 17.678 2.575 1.00 0.00 H new ATOM 0 HD2 HIS A 13 18.636 17.180 4.963 1.00 0.00 H new ATOM 0 HE1 HIS A 13 16.100 13.994 6.237 1.00 0.00 H new ATOM 0 HE2 HIS A 13 18.112 15.477 6.785 1.00 0.00 H new ATOM 214 N ILE A 14 18.883 14.947 2.183 1.00 0.00 N ATOM 215 CA ILE A 14 20.138 14.203 2.266 1.00 0.00 C ATOM 216 C ILE A 14 21.240 14.747 1.313 1.00 0.00 C ATOM 217 O ILE A 14 21.506 15.947 1.308 1.00 0.00 O ATOM 218 CB ILE A 14 19.844 12.688 2.163 1.00 0.00 C ATOM 219 CG1 ILE A 14 18.439 12.318 2.692 1.00 0.00 C ATOM 220 CG2 ILE A 14 20.911 11.917 2.957 1.00 0.00 C ATOM 221 CD1 ILE A 14 18.151 10.842 2.474 1.00 0.00 C ATOM 0 H ILE A 14 18.492 15.132 3.107 1.00 0.00 H new ATOM 0 HA ILE A 14 20.590 14.363 3.245 1.00 0.00 H new ATOM 0 HB ILE A 14 19.872 12.416 1.108 1.00 0.00 H new ATOM 0 HG12 ILE A 14 18.372 12.553 3.754 1.00 0.00 H new ATOM 0 HG13 ILE A 14 17.685 12.919 2.184 1.00 0.00 H new ATOM 0 HG21 ILE A 14 20.712 10.847 2.890 1.00 0.00 H new ATOM 0 HG22 ILE A 14 21.897 12.129 2.543 1.00 0.00 H new ATOM 0 HG23 ILE A 14 20.882 12.227 4.002 1.00 0.00 H new ATOM 0 HD11 ILE A 14 17.157 10.605 2.854 1.00 0.00 H new ATOM 0 HD12 ILE A 14 18.195 10.616 1.409 1.00 0.00 H new ATOM 0 HD13 ILE A 14 18.894 10.244 3.003 1.00 0.00 H new ATOM 233 N GLY A 15 21.925 13.876 0.558 1.00 0.00 N ATOM 234 CA GLY A 15 22.934 14.237 -0.445 1.00 0.00 C ATOM 235 C GLY A 15 24.026 13.164 -0.542 1.00 0.00 C ATOM 236 O GLY A 15 23.963 12.321 -1.437 1.00 0.00 O ATOM 0 H GLY A 15 21.786 12.868 0.632 1.00 0.00 H new ATOM 0 HA2 GLY A 15 22.456 14.363 -1.417 1.00 0.00 H new ATOM 0 HA3 GLY A 15 23.384 15.195 -0.184 1.00 0.00 H new ATOM 240 N PRO A 16 24.981 13.106 0.409 1.00 0.00 N ATOM 241 CA PRO A 16 25.921 11.985 0.512 1.00 0.00 C ATOM 242 C PRO A 16 25.199 10.627 0.545 1.00 0.00 C ATOM 243 O PRO A 16 25.576 9.682 -0.142 1.00 0.00 O ATOM 244 CB PRO A 16 26.772 12.269 1.759 1.00 0.00 C ATOM 245 CG PRO A 16 25.882 13.184 2.603 1.00 0.00 C ATOM 246 CD PRO A 16 25.128 14.000 1.550 1.00 0.00 C ATOM 0 HA PRO A 16 26.562 11.908 -0.367 1.00 0.00 H new ATOM 0 HB2 PRO A 16 27.022 11.351 2.291 1.00 0.00 H new ATOM 0 HB3 PRO A 16 27.713 12.754 1.500 1.00 0.00 H new ATOM 0 HG2 PRO A 16 25.201 12.614 3.235 1.00 0.00 H new ATOM 0 HG3 PRO A 16 26.470 13.822 3.263 1.00 0.00 H new ATOM 0 HD2 PRO A 16 24.157 14.324 1.924 1.00 0.00 H new ATOM 0 HD3 PRO A 16 25.681 14.899 1.278 1.00 0.00 H new ATOM 254 N GLY A 17 24.078 10.593 1.265 1.00 0.00 N ATOM 255 CA GLY A 17 23.133 9.476 1.316 1.00 0.00 C ATOM 256 C GLY A 17 22.253 9.260 0.072 1.00 0.00 C ATOM 257 O GLY A 17 21.277 8.515 0.145 1.00 0.00 O ATOM 0 H GLY A 17 23.791 11.375 1.853 1.00 0.00 H new ATOM 0 HA2 GLY A 17 23.697 8.561 1.497 1.00 0.00 H new ATOM 0 HA3 GLY A 17 22.478 9.623 2.175 1.00 0.00 H new ATOM 261 N ARG A 18 22.622 9.799 -1.100 1.00 0.00 N ATOM 262 CA ARG A 18 21.999 9.486 -2.397 1.00 0.00 C ATOM 263 C ARG A 18 21.975 7.983 -2.781 1.00 0.00 C ATOM 264 O ARG A 18 21.419 7.622 -3.824 1.00 0.00 O ATOM 265 CB ARG A 18 22.571 10.382 -3.515 1.00 0.00 C ATOM 266 CG ARG A 18 24.060 10.183 -3.875 1.00 0.00 C ATOM 267 CD ARG A 18 24.437 8.816 -4.470 1.00 0.00 C ATOM 268 NE ARG A 18 23.441 8.343 -5.454 1.00 0.00 N ATOM 269 CZ ARG A 18 23.340 8.620 -6.740 1.00 0.00 C ATOM 270 NH1 ARG A 18 24.230 9.390 -7.319 1.00 0.00 N ATOM 271 NH2 ARG A 18 22.329 8.122 -7.418 1.00 0.00 N ATOM 0 H ARG A 18 23.378 10.479 -1.175 1.00 0.00 H new ATOM 0 HA ARG A 18 20.943 9.724 -2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 18 21.979 10.220 -4.416 1.00 0.00 H new ATOM 0 HB3 ARG A 18 22.428 11.422 -3.223 1.00 0.00 H new ATOM 0 HG2 ARG A 18 24.347 10.957 -4.586 1.00 0.00 H new ATOM 0 HG3 ARG A 18 24.654 10.341 -2.975 1.00 0.00 H new ATOM 0 HD2 ARG A 18 25.414 8.887 -4.949 1.00 0.00 H new ATOM 0 HD3 ARG A 18 24.528 8.085 -3.667 1.00 0.00 H new ATOM 0 HE ARG A 18 22.729 7.712 -5.086 1.00 0.00 H new ATOM 0 HH11 ARG A 18 25.002 9.776 -6.775 1.00 0.00 H new ATOM 0 HH12 ARG A 18 24.150 9.603 -8.313 1.00 0.00 H new ATOM 0 HH21 ARG A 18 21.641 7.533 -6.949 1.00 0.00 H new ATOM 0 HH22 ARG A 18 22.233 8.324 -8.413 1.00 0.00 H new ATOM 285 N ALA A 19 22.700 7.126 -2.048 1.00 0.00 N ATOM 286 CA ALA A 19 22.645 5.659 -2.110 1.00 0.00 C ATOM 287 C ALA A 19 22.560 5.022 -0.699 1.00 0.00 C ATOM 288 O ALA A 19 22.906 3.859 -0.510 1.00 0.00 O ATOM 289 CB ALA A 19 23.847 5.145 -2.915 1.00 0.00 C ATOM 0 H ALA A 19 23.376 7.455 -1.359 1.00 0.00 H new ATOM 0 HA ALA A 19 21.731 5.357 -2.621 1.00 0.00 H new ATOM 0 HB1 ALA A 19 23.813 4.057 -2.965 1.00 0.00 H new ATOM 0 HB2 ALA A 19 23.812 5.556 -3.924 1.00 0.00 H new ATOM 0 HB3 ALA A 19 24.771 5.457 -2.428 1.00 0.00 H new ATOM 295 N PHE A 20 22.067 5.780 0.292 1.00 0.00 N ATOM 296 CA PHE A 20 21.713 5.339 1.634 1.00 0.00 C ATOM 297 C PHE A 20 20.689 6.334 2.203 1.00 0.00 C ATOM 298 O PHE A 20 20.929 7.017 3.195 1.00 0.00 O ATOM 299 CB PHE A 20 22.938 5.074 2.527 1.00 0.00 C ATOM 300 CG PHE A 20 23.991 6.161 2.616 1.00 0.00 C ATOM 301 CD1 PHE A 20 25.034 6.206 1.664 1.00 0.00 C ATOM 302 CD2 PHE A 20 23.993 7.062 3.705 1.00 0.00 C ATOM 303 CE1 PHE A 20 26.052 7.176 1.777 1.00 0.00 C ATOM 304 CE2 PHE A 20 25.017 8.024 3.825 1.00 0.00 C ATOM 305 CZ PHE A 20 26.039 8.085 2.855 1.00 0.00 C ATOM 0 H PHE A 20 21.897 6.777 0.162 1.00 0.00 H new ATOM 0 HA PHE A 20 21.242 4.357 1.597 1.00 0.00 H new ATOM 0 HB2 PHE A 20 22.580 4.870 3.536 1.00 0.00 H new ATOM 0 HB3 PHE A 20 23.423 4.165 2.171 1.00 0.00 H new ATOM 0 HD1 PHE A 20 25.052 5.497 0.849 1.00 0.00 H new ATOM 0 HD2 PHE A 20 23.209 7.014 4.446 1.00 0.00 H new ATOM 0 HE1 PHE A 20 26.840 7.222 1.040 1.00 0.00 H new ATOM 0 HE2 PHE A 20 25.019 8.712 4.657 1.00 0.00 H new ATOM 0 HZ PHE A 20 26.815 8.831 2.938 1.00 0.00 H new ATOM 315 N TYR A 21 19.521 6.382 1.544 1.00 0.00 N ATOM 316 CA TYR A 21 18.330 7.219 1.799 1.00 0.00 C ATOM 317 C TYR A 21 17.642 7.054 3.151 1.00 0.00 C ATOM 318 O TYR A 21 16.445 7.305 3.285 1.00 0.00 O ATOM 319 CB TYR A 21 17.289 6.853 0.740 1.00 0.00 C ATOM 320 CG TYR A 21 17.690 7.349 -0.591 1.00 0.00 C ATOM 321 CD1 TYR A 21 17.550 8.730 -0.856 1.00 0.00 C ATOM 322 CD2 TYR A 21 18.247 6.489 -1.560 1.00 0.00 C ATOM 323 CE1 TYR A 21 17.980 9.260 -2.084 1.00 0.00 C ATOM 324 CE2 TYR A 21 18.677 7.023 -2.788 1.00 0.00 C ATOM 325 CZ TYR A 21 18.576 8.408 -3.024 1.00 0.00 C ATOM 326 OH TYR A 21 19.095 8.928 -4.166 1.00 0.00 O ATOM 0 H TYR A 21 19.368 5.776 0.738 1.00 0.00 H new ATOM 0 HA TYR A 21 18.696 8.246 1.775 1.00 0.00 H new ATOM 0 HB2 TYR A 21 17.165 5.771 0.706 1.00 0.00 H new ATOM 0 HB3 TYR A 21 16.323 7.276 1.014 1.00 0.00 H new ATOM 0 HD1 TYR A 21 17.111 9.379 -0.113 1.00 0.00 H new ATOM 0 HD2 TYR A 21 18.342 5.432 -1.361 1.00 0.00 H new ATOM 0 HE1 TYR A 21 17.853 10.310 -2.301 1.00 0.00 H new ATOM 0 HE2 TYR A 21 19.084 6.373 -3.548 1.00 0.00 H new ATOM 0 HH TYR A 21 20.041 8.683 -4.237 1.00 0.00 H new ATOM 336 N THR A 22 18.399 6.639 4.151 1.00 0.00 N ATOM 337 CA THR A 22 17.916 6.187 5.439 1.00 0.00 C ATOM 338 C THR A 22 17.267 4.809 5.274 1.00 0.00 C ATOM 339 O THR A 22 16.313 4.625 4.523 1.00 0.00 O ATOM 340 CB THR A 22 17.023 7.228 6.140 1.00 0.00 C ATOM 341 OG1 THR A 22 15.658 7.103 5.817 1.00 0.00 O ATOM 342 CG2 THR A 22 17.461 8.683 5.890 1.00 0.00 C ATOM 0 H THR A 22 19.416 6.607 4.081 1.00 0.00 H new ATOM 0 HA THR A 22 18.759 6.076 6.121 1.00 0.00 H new ATOM 0 HB THR A 22 17.154 7.003 7.198 1.00 0.00 H new ATOM 0 HG1 THR A 22 15.532 7.266 4.859 1.00 0.00 H new ATOM 0 HG21 THR A 22 16.787 9.361 6.414 1.00 0.00 H new ATOM 0 HG22 THR A 22 18.477 8.825 6.258 1.00 0.00 H new ATOM 0 HG23 THR A 22 17.429 8.894 4.821 1.00 0.00 H new ATOM 350 N THR A 23 17.779 3.829 6.015 1.00 0.00 N ATOM 351 CA THR A 23 17.456 2.395 5.895 1.00 0.00 C ATOM 352 C THR A 23 15.945 2.182 5.933 1.00 0.00 C ATOM 353 O THR A 23 15.350 1.705 4.969 1.00 0.00 O ATOM 354 CB THR A 23 18.118 1.597 7.027 1.00 0.00 C ATOM 355 OG1 THR A 23 17.969 2.264 8.266 1.00 0.00 O ATOM 356 CG2 THR A 23 19.601 1.396 6.696 1.00 0.00 C ATOM 0 H THR A 23 18.461 4.013 6.750 1.00 0.00 H new ATOM 0 HA THR A 23 17.841 2.040 4.939 1.00 0.00 H new ATOM 0 HB THR A 23 17.631 0.626 7.115 1.00 0.00 H new ATOM 0 HG1 THR A 23 18.396 1.738 8.974 1.00 0.00 H new ATOM 0 HG21 THR A 23 20.079 0.830 7.496 1.00 0.00 H new ATOM 0 HG22 THR A 23 19.693 0.848 5.758 1.00 0.00 H new ATOM 0 HG23 THR A 23 20.087 2.367 6.599 1.00 0.00 H new ATOM 364 N GLY A 24 15.326 2.628 7.023 1.00 0.00 N ATOM 365 CA GLY A 24 13.874 2.763 7.170 1.00 0.00 C ATOM 366 C GLY A 24 13.119 3.178 5.882 1.00 0.00 C ATOM 367 O GLY A 24 12.026 2.674 5.646 1.00 0.00 O ATOM 0 H GLY A 24 15.836 2.916 7.858 1.00 0.00 H new ATOM 0 HA2 GLY A 24 13.470 1.813 7.519 1.00 0.00 H new ATOM 0 HA3 GLY A 24 13.670 3.501 7.946 1.00 0.00 H new ATOM 371 N GLU A 25 13.683 4.057 5.031 1.00 0.00 N ATOM 372 CA GLU A 25 13.107 4.427 3.723 1.00 0.00 C ATOM 373 C GLU A 25 13.301 3.353 2.644 1.00 0.00 C ATOM 374 O GLU A 25 12.354 2.772 2.118 1.00 0.00 O ATOM 375 CB GLU A 25 13.747 5.742 3.248 1.00 0.00 C ATOM 376 CG GLU A 25 12.999 6.460 2.110 1.00 0.00 C ATOM 377 CD GLU A 25 11.516 6.696 2.377 1.00 0.00 C ATOM 378 OE1 GLU A 25 11.137 7.710 2.955 1.00 0.00 O ATOM 379 OE2 GLU A 25 10.666 5.765 1.885 1.00 0.00 O ATOM 0 H GLU A 25 14.561 4.535 5.234 1.00 0.00 H new ATOM 0 HA GLU A 25 12.032 4.537 3.868 1.00 0.00 H new ATOM 0 HB2 GLU A 25 13.820 6.420 4.098 1.00 0.00 H new ATOM 0 HB3 GLU A 25 14.765 5.534 2.918 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.479 7.421 1.926 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.102 5.873 1.198 1.00 0.00 H new ATOM 387 N ILE A 26 14.571 3.126 2.300 1.00 0.00 N ATOM 388 CA ILE A 26 15.054 2.240 1.240 1.00 0.00 C ATOM 389 C ILE A 26 14.490 0.818 1.427 1.00 0.00 C ATOM 390 O ILE A 26 13.889 0.237 0.527 1.00 0.00 O ATOM 391 CB ILE A 26 16.614 2.243 1.174 1.00 0.00 C ATOM 392 CG1 ILE A 26 17.320 3.045 2.282 1.00 0.00 C ATOM 393 CG2 ILE A 26 17.081 2.759 -0.188 1.00 0.00 C ATOM 394 CD1 ILE A 26 18.839 2.898 2.374 1.00 0.00 C ATOM 0 H ILE A 26 15.339 3.587 2.787 1.00 0.00 H new ATOM 0 HA ILE A 26 14.693 2.616 0.283 1.00 0.00 H new ATOM 0 HB ILE A 26 16.900 1.203 1.330 1.00 0.00 H new ATOM 0 HG12 ILE A 26 17.088 4.100 2.138 1.00 0.00 H new ATOM 0 HG13 ILE A 26 16.891 2.752 3.240 1.00 0.00 H new ATOM 0 HG21 ILE A 26 18.170 2.757 -0.224 1.00 0.00 H new ATOM 0 HG22 ILE A 26 16.691 2.113 -0.975 1.00 0.00 H new ATOM 0 HG23 ILE A 26 16.715 3.775 -0.337 1.00 0.00 H new ATOM 0 HD11 ILE A 26 19.215 3.512 3.193 1.00 0.00 H new ATOM 0 HD12 ILE A 26 19.093 1.854 2.557 1.00 0.00 H new ATOM 0 HD13 ILE A 26 19.293 3.223 1.438 1.00 0.00 H new ATOM 406 N ILE A 27 14.627 0.299 2.649 1.00 0.00 N ATOM 407 CA ILE A 27 14.082 -0.981 3.112 1.00 0.00 C ATOM 408 C ILE A 27 12.552 -0.872 3.208 1.00 0.00 C ATOM 409 O ILE A 27 11.844 -1.749 2.707 1.00 0.00 O ATOM 410 CB ILE A 27 14.747 -1.424 4.432 1.00 0.00 C ATOM 411 CG1 ILE A 27 16.226 -1.847 4.256 1.00 0.00 C ATOM 412 CG2 ILE A 27 14.004 -2.606 5.082 1.00 0.00 C ATOM 413 CD1 ILE A 27 17.115 -0.862 3.485 1.00 0.00 C ATOM 0 H ILE A 27 15.147 0.784 3.380 1.00 0.00 H new ATOM 0 HA ILE A 27 14.313 -1.766 2.392 1.00 0.00 H new ATOM 0 HB ILE A 27 14.698 -0.543 5.072 1.00 0.00 H new ATOM 0 HG12 ILE A 27 16.660 -2.002 5.244 1.00 0.00 H new ATOM 0 HG13 ILE A 27 16.251 -2.808 3.742 1.00 0.00 H new ATOM 0 HG21 ILE A 27 14.505 -2.886 6.008 1.00 0.00 H new ATOM 0 HG22 ILE A 27 12.976 -2.315 5.299 1.00 0.00 H new ATOM 0 HG23 ILE A 27 14.004 -3.455 4.399 1.00 0.00 H new ATOM 0 HD11 ILE A 27 18.128 -1.259 3.422 1.00 0.00 H new ATOM 0 HD12 ILE A 27 16.717 -0.722 2.480 1.00 0.00 H new ATOM 0 HD13 ILE A 27 17.132 0.096 4.005 1.00 0.00 H new ATOM 425 N GLY A 28 12.053 0.237 3.790 1.00 0.00 N ATOM 426 CA GLY A 28 10.642 0.633 3.783 1.00 0.00 C ATOM 427 C GLY A 28 9.950 0.396 2.436 1.00 0.00 C ATOM 428 O GLY A 28 8.842 -0.125 2.415 1.00 0.00 O ATOM 0 H GLY A 28 12.645 0.899 4.292 1.00 0.00 H new ATOM 0 HA2 GLY A 28 10.113 0.078 4.558 1.00 0.00 H new ATOM 0 HA3 GLY A 28 10.568 1.690 4.040 1.00 0.00 H new ATOM 432 N ASP A 29 10.627 0.743 1.329 1.00 0.00 N ATOM 433 CA ASP A 29 10.263 0.421 -0.045 1.00 0.00 C ATOM 434 C ASP A 29 10.495 -1.048 -0.399 1.00 0.00 C ATOM 435 O ASP A 29 9.570 -1.770 -0.770 1.00 0.00 O ATOM 436 CB ASP A 29 11.043 1.329 -1.020 1.00 0.00 C ATOM 437 CG ASP A 29 10.356 1.451 -2.382 1.00 0.00 C ATOM 438 OD1 ASP A 29 9.987 2.546 -2.791 1.00 0.00 O ATOM 439 OD2 ASP A 29 10.197 0.298 -3.077 1.00 0.00 O ATOM 0 H ASP A 29 11.489 1.285 1.381 1.00 0.00 H new ATOM 0 HA ASP A 29 9.192 0.600 -0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 29 11.151 2.321 -0.581 1.00 0.00 H new ATOM 0 HB3 ASP A 29 12.048 0.930 -1.158 1.00 0.00 H new ATOM 445 N ILE A 30 11.757 -1.471 -0.322 1.00 0.00 N ATOM 446 CA ILE A 30 12.194 -2.797 -0.765 1.00 0.00 C ATOM 447 C ILE A 30 11.300 -3.939 -0.237 1.00 0.00 C ATOM 448 O ILE A 30 10.969 -4.851 -0.991 1.00 0.00 O ATOM 449 CB ILE A 30 13.688 -2.958 -0.438 1.00 0.00 C ATOM 450 CG1 ILE A 30 14.585 -2.163 -1.412 1.00 0.00 C ATOM 451 CG2 ILE A 30 14.156 -4.420 -0.322 1.00 0.00 C ATOM 452 CD1 ILE A 30 14.684 -2.754 -2.824 1.00 0.00 C ATOM 0 H ILE A 30 12.513 -0.898 0.053 1.00 0.00 H new ATOM 0 HA ILE A 30 12.076 -2.874 -1.846 1.00 0.00 H new ATOM 0 HB ILE A 30 13.800 -2.530 0.558 1.00 0.00 H new ATOM 0 HG12 ILE A 30 14.204 -1.145 -1.486 1.00 0.00 H new ATOM 0 HG13 ILE A 30 15.588 -2.098 -0.989 1.00 0.00 H new ATOM 0 HG21 ILE A 30 15.221 -4.444 -0.090 1.00 0.00 H new ATOM 0 HG22 ILE A 30 13.600 -4.918 0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 30 13.979 -4.935 -1.266 1.00 0.00 H new ATOM 0 HD11 ILE A 30 15.334 -2.128 -3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 30 15.097 -3.761 -2.769 1.00 0.00 H new ATOM 0 HD13 ILE A 30 13.691 -2.793 -3.273 1.00 0.00 H new ATOM 464 N ARG A 31 10.834 -3.873 1.019 1.00 0.00 N ATOM 465 CA ARG A 31 9.874 -4.839 1.553 1.00 0.00 C ATOM 466 C ARG A 31 8.510 -4.852 0.833 1.00 0.00 C ATOM 467 O ARG A 31 7.935 -5.922 0.636 1.00 0.00 O ATOM 468 CB ARG A 31 9.785 -4.665 3.073 1.00 0.00 C ATOM 469 CG ARG A 31 9.129 -3.342 3.508 1.00 0.00 C ATOM 470 CD ARG A 31 9.688 -2.877 4.858 1.00 0.00 C ATOM 471 NE ARG A 31 9.674 -3.977 5.833 1.00 0.00 N ATOM 472 CZ ARG A 31 8.700 -4.370 6.632 1.00 0.00 C ATOM 473 NH1 ARG A 31 7.566 -3.713 6.653 1.00 0.00 N ATOM 474 NH2 ARG A 31 8.886 -5.431 7.387 1.00 0.00 N ATOM 0 H ARG A 31 11.112 -3.153 1.685 1.00 0.00 H new ATOM 0 HA ARG A 31 10.249 -5.841 1.344 1.00 0.00 H new ATOM 0 HB2 ARG A 31 9.218 -5.496 3.492 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.789 -4.719 3.495 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.307 -2.577 2.752 1.00 0.00 H new ATOM 0 HG3 ARG A 31 8.049 -3.473 3.582 1.00 0.00 H new ATOM 0 HD2 ARG A 31 10.707 -2.512 4.729 1.00 0.00 H new ATOM 0 HD3 ARG A 31 9.096 -2.043 5.235 1.00 0.00 H new ATOM 0 HE ARG A 31 10.540 -4.512 5.902 1.00 0.00 H new ATOM 0 HH11 ARG A 31 7.437 -2.899 6.052 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.812 -4.016 7.270 1.00 0.00 H new ATOM 0 HH21 ARG A 31 9.772 -5.935 7.349 1.00 0.00 H new ATOM 0 HH22 ARG A 31 8.144 -5.749 8.011 1.00 0.00 H new ATOM 488 N GLN A 32 8.014 -3.685 0.400 1.00 0.00 N ATOM 489 CA GLN A 32 6.869 -3.555 -0.497 1.00 0.00 C ATOM 490 C GLN A 32 7.200 -4.085 -1.910 1.00 0.00 C ATOM 491 O GLN A 32 6.398 -4.802 -2.511 1.00 0.00 O ATOM 492 CB GLN A 32 6.307 -2.119 -0.541 1.00 0.00 C ATOM 493 CG GLN A 32 6.550 -1.276 0.713 1.00 0.00 C ATOM 494 CD GLN A 32 5.798 0.050 0.680 1.00 0.00 C ATOM 495 OE1 GLN A 32 6.363 1.119 0.493 1.00 0.00 O ATOM 496 NE2 GLN A 32 4.488 0.007 0.854 1.00 0.00 N ATOM 0 H GLN A 32 8.411 -2.786 0.673 1.00 0.00 H new ATOM 0 HA GLN A 32 6.076 -4.179 -0.086 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.745 -1.602 -1.395 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.233 -2.173 -0.718 1.00 0.00 H new ATOM 0 HG2 GLN A 32 6.243 -1.842 1.592 1.00 0.00 H new ATOM 0 HG3 GLN A 32 7.618 -1.082 0.815 1.00 0.00 H new ATOM 0 HE21 GLN A 32 4.023 -0.888 1.009 1.00 0.00 H new ATOM 0 HE22 GLN A 32 3.942 0.868 0.833 1.00 0.00 H new ATOM 505 N ALA A 33 8.434 -3.866 -2.395 1.00 0.00 N ATOM 506 CA ALA A 33 8.866 -4.176 -3.770 1.00 0.00 C ATOM 507 C ALA A 33 9.019 -5.684 -4.080 1.00 0.00 C ATOM 508 O ALA A 33 9.616 -6.065 -5.085 1.00 0.00 O ATOM 509 CB ALA A 33 10.174 -3.422 -4.053 1.00 0.00 C ATOM 0 H ALA A 33 9.178 -3.458 -1.828 1.00 0.00 H new ATOM 0 HA ALA A 33 8.069 -3.844 -4.435 1.00 0.00 H new ATOM 0 HB1 ALA A 33 10.508 -3.641 -5.067 1.00 0.00 H new ATOM 0 HB2 ALA A 33 10.006 -2.350 -3.949 1.00 0.00 H new ATOM 0 HB3 ALA A 33 10.938 -3.740 -3.343 1.00 0.00 H new ATOM 515 N HIS A 34 8.394 -6.530 -3.255 1.00 0.00 N ATOM 516 CA HIS A 34 8.167 -7.958 -3.427 1.00 0.00 C ATOM 517 C HIS A 34 6.717 -8.277 -3.888 1.00 0.00 C ATOM 518 O HIS A 34 6.411 -9.410 -4.252 1.00 0.00 O ATOM 519 CB HIS A 34 8.558 -8.671 -2.121 1.00 0.00 C ATOM 520 CG HIS A 34 9.949 -8.322 -1.631 1.00 0.00 C ATOM 521 ND1 HIS A 34 10.224 -8.068 -0.297 1.00 0.00 N ATOM 522 CD2 HIS A 34 11.133 -8.075 -2.290 1.00 0.00 C ATOM 523 CE1 HIS A 34 11.530 -7.762 -0.207 1.00 0.00 C ATOM 524 NE2 HIS A 34 12.146 -7.766 -1.388 1.00 0.00 N ATOM 0 H HIS A 34 8.002 -6.198 -2.374 1.00 0.00 H new ATOM 0 HA HIS A 34 8.796 -8.334 -4.234 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.835 -8.415 -1.347 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.495 -9.749 -2.273 1.00 0.00 H new ATOM 0 HD2 HIS A 34 11.258 -8.116 -3.362 1.00 0.00 H new ATOM 0 HE1 HIS A 34 12.027 -7.537 0.725 1.00 0.00 H new ATOM 0 HE2 HIS A 34 13.130 -7.585 -1.585 1.00 0.00 H new ATOM 533 N CYS A 35 5.849 -7.253 -3.940 1.00 0.00 N ATOM 534 CA CYS A 35 4.501 -7.187 -4.526 1.00 0.00 C ATOM 535 C CYS A 35 4.330 -8.013 -5.821 1.00 0.00 C ATOM 536 O CYS A 35 3.359 -8.747 -5.968 1.00 0.00 O ATOM 537 CB CYS A 35 4.253 -5.688 -4.769 1.00 0.00 C ATOM 538 SG CYS A 35 2.820 -5.091 -5.694 1.00 0.00 S ATOM 539 OXT CYS A 35 5.272 -7.868 -6.785 1.00 0.00 O ATOM 0 H CYS A 35 6.103 -6.355 -3.528 1.00 0.00 H new ATOM 0 HA CYS A 35 3.772 -7.634 -3.850 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.214 -5.213 -3.789 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.137 -5.301 -5.276 1.00 0.00 H new TER 544 CYS A 35