USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 227 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 96:sc= 1.26 USER MOD Single : A 10 GLN :FLIP amide:sc= -0.236 F(o=-3.5!,f=-0.24) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 HIS : no HE2:sc= -1.63 K(o=-1.6,f=-5.3!) USER MOD Single : A 19 SER OG : rot 126:sc= 1.31 USER MOD Single : A 32 GLN : amide:sc= -1.3 X(o=-1.3,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.739 -11.609 -1.190 1.00 0.00 N ATOM 2 CA GLY A 1 -8.853 -10.957 -0.458 1.00 0.00 C ATOM 3 C GLY A 1 -8.629 -9.469 -0.289 1.00 0.00 C ATOM 4 O GLY A 1 -8.630 -8.959 0.833 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.933 -12.626 -1.283 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.650 -11.185 -2.136 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.852 -11.473 -0.665 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.786 -11.124 -0.996 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.962 -11.420 0.522 1.00 0.00 H new ATOM 10 N LEU A 2 -8.441 -8.772 -1.402 1.00 0.00 N ATOM 11 CA LEU A 2 -8.159 -7.344 -1.369 1.00 0.00 C ATOM 12 C LEU A 2 -9.443 -6.524 -1.277 1.00 0.00 C ATOM 13 O LEU A 2 -10.545 -7.080 -1.313 1.00 0.00 O ATOM 14 CB LEU A 2 -7.319 -6.932 -2.591 1.00 0.00 C ATOM 15 CG LEU A 2 -7.698 -7.589 -3.924 1.00 0.00 C ATOM 16 CD1 LEU A 2 -9.002 -7.032 -4.471 1.00 0.00 C ATOM 17 CD2 LEU A 2 -6.580 -7.405 -4.936 1.00 0.00 C ATOM 0 H LEU A 2 -8.479 -9.173 -2.339 1.00 0.00 H new ATOM 0 HA LEU A 2 -7.578 -7.135 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.392 -5.851 -2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.274 -7.160 -2.381 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.843 -8.654 -3.742 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.238 -7.521 -5.416 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.804 -7.216 -3.757 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.900 -5.959 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -6.861 -7.876 -5.878 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.408 -6.341 -5.099 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.668 -7.866 -4.558 1.00 0.00 H new ATOM 29 N ILE A 3 -9.283 -5.205 -1.163 1.00 0.00 N ATOM 30 CA ILE A 3 -10.403 -4.285 -0.952 1.00 0.00 C ATOM 31 C ILE A 3 -10.934 -4.441 0.467 1.00 0.00 C ATOM 32 O ILE A 3 -11.919 -5.138 0.710 1.00 0.00 O ATOM 33 CB ILE A 3 -11.547 -4.487 -1.977 1.00 0.00 C ATOM 34 CG1 ILE A 3 -11.038 -4.233 -3.396 1.00 0.00 C ATOM 35 CG2 ILE A 3 -12.722 -3.565 -1.668 1.00 0.00 C ATOM 36 CD1 ILE A 3 -12.078 -4.477 -4.465 1.00 0.00 C ATOM 0 H ILE A 3 -8.375 -4.744 -1.214 1.00 0.00 H new ATOM 0 HA ILE A 3 -10.024 -3.274 -1.100 1.00 0.00 H new ATOM 0 HB ILE A 3 -11.892 -5.519 -1.904 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -10.689 -3.203 -3.469 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -10.178 -4.875 -3.585 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -13.513 -3.725 -2.401 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.103 -3.783 -0.670 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.391 -2.527 -1.712 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.646 -4.277 -5.445 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.410 -5.514 -4.420 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.929 -3.816 -4.302 1.00 0.00 H new ATOM 48 N GLU A 4 -10.247 -3.813 1.408 1.00 0.00 N ATOM 49 CA GLU A 4 -10.641 -3.880 2.807 1.00 0.00 C ATOM 50 C GLU A 4 -10.824 -2.492 3.403 1.00 0.00 C ATOM 51 O GLU A 4 -11.394 -2.345 4.483 1.00 0.00 O ATOM 52 CB GLU A 4 -9.612 -4.667 3.622 1.00 0.00 C ATOM 53 CG GLU A 4 -9.668 -6.167 3.389 1.00 0.00 C ATOM 54 CD GLU A 4 -10.946 -6.790 3.910 1.00 0.00 C ATOM 55 OE1 GLU A 4 -11.080 -6.929 5.142 1.00 0.00 O ATOM 56 OE2 GLU A 4 -11.816 -7.159 3.092 1.00 0.00 O ATOM 0 H GLU A 4 -9.414 -3.251 1.229 1.00 0.00 H new ATOM 0 HA GLU A 4 -11.599 -4.397 2.850 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -8.613 -4.307 3.375 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.770 -4.466 4.682 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.579 -6.369 2.322 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.814 -6.639 3.875 1.00 0.00 H new ATOM 63 N SER A 5 -10.360 -1.476 2.692 1.00 0.00 N ATOM 64 CA SER A 5 -10.428 -0.113 3.196 1.00 0.00 C ATOM 65 C SER A 5 -10.969 0.831 2.130 1.00 0.00 C ATOM 66 O SER A 5 -10.231 1.656 1.588 1.00 0.00 O ATOM 67 CB SER A 5 -9.045 0.347 3.665 1.00 0.00 C ATOM 68 OG SER A 5 -8.521 -0.541 4.639 1.00 0.00 O ATOM 0 H SER A 5 -9.935 -1.568 1.770 1.00 0.00 H new ATOM 0 HA SER A 5 -11.111 -0.094 4.045 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.367 0.401 2.813 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.113 1.352 4.082 1.00 0.00 H new ATOM 0 HG SER A 5 -7.930 -1.191 4.205 1.00 0.00 H new ATOM 74 N ILE A 6 -12.264 0.697 1.845 1.00 0.00 N ATOM 75 CA ILE A 6 -12.930 1.513 0.830 1.00 0.00 C ATOM 76 C ILE A 6 -12.247 1.336 -0.523 1.00 0.00 C ATOM 77 O ILE A 6 -11.391 2.139 -0.906 1.00 0.00 O ATOM 78 CB ILE A 6 -12.942 3.012 1.208 1.00 0.00 C ATOM 79 CG1 ILE A 6 -13.535 3.214 2.607 1.00 0.00 C ATOM 80 CG2 ILE A 6 -13.737 3.809 0.180 1.00 0.00 C ATOM 81 CD1 ILE A 6 -13.545 4.659 3.061 1.00 0.00 C ATOM 0 H ILE A 6 -12.877 0.025 2.307 1.00 0.00 H new ATOM 0 HA ILE A 6 -13.963 1.172 0.770 1.00 0.00 H new ATOM 0 HB ILE A 6 -11.913 3.372 1.215 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -14.556 2.832 2.618 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.965 2.621 3.323 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -13.738 4.863 0.458 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -13.280 3.693 -0.803 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -14.763 3.441 0.149 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.979 4.724 4.059 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -12.524 5.040 3.083 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -14.140 5.254 2.368 1.00 0.00 H new ATOM 93 N ALA A 7 -12.628 0.272 -1.233 1.00 0.00 N ATOM 94 CA ALA A 7 -11.995 -0.090 -2.500 1.00 0.00 C ATOM 95 C ALA A 7 -10.543 -0.499 -2.271 1.00 0.00 C ATOM 96 O ALA A 7 -10.059 -0.509 -1.135 1.00 0.00 O ATOM 97 CB ALA A 7 -12.094 1.062 -3.495 1.00 0.00 C ATOM 0 H ALA A 7 -13.378 -0.358 -0.948 1.00 0.00 H new ATOM 0 HA ALA A 7 -12.523 -0.944 -2.924 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -11.618 0.775 -4.432 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -13.143 1.296 -3.678 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -11.592 1.939 -3.087 1.00 0.00 H new ATOM 103 N CYS A 8 -9.860 -0.885 -3.330 1.00 0.00 N ATOM 104 CA CYS A 8 -8.452 -1.189 -3.227 1.00 0.00 C ATOM 105 C CYS A 8 -7.626 0.050 -3.537 1.00 0.00 C ATOM 106 O CYS A 8 -7.968 0.836 -4.426 1.00 0.00 O ATOM 107 CB CYS A 8 -8.066 -2.333 -4.163 1.00 0.00 C ATOM 108 SG CYS A 8 -8.510 -2.065 -5.911 1.00 0.00 S ATOM 0 H CYS A 8 -10.256 -0.994 -4.264 1.00 0.00 H new ATOM 0 HA CYS A 8 -8.246 -1.507 -2.205 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.990 -2.493 -4.095 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -8.547 -3.247 -3.816 1.00 0.00 H new ATOM 113 N ILE A 9 -6.551 0.217 -2.794 1.00 0.00 N ATOM 114 CA ILE A 9 -5.673 1.358 -2.939 1.00 0.00 C ATOM 115 C ILE A 9 -4.697 1.107 -4.079 1.00 0.00 C ATOM 116 O ILE A 9 -4.207 -0.011 -4.251 1.00 0.00 O ATOM 117 CB ILE A 9 -4.909 1.616 -1.624 1.00 0.00 C ATOM 118 CG1 ILE A 9 -5.901 1.767 -0.462 1.00 0.00 C ATOM 119 CG2 ILE A 9 -4.030 2.848 -1.746 1.00 0.00 C ATOM 120 CD1 ILE A 9 -5.256 2.166 0.846 1.00 0.00 C ATOM 0 H ILE A 9 -6.261 -0.439 -2.069 1.00 0.00 H new ATOM 0 HA ILE A 9 -6.269 2.242 -3.168 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.262 0.762 -1.422 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -6.648 2.514 -0.730 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.429 0.823 -0.323 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -3.500 3.011 -0.807 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.308 2.702 -2.549 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -4.650 3.717 -1.969 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -6.021 2.252 1.618 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.529 1.409 1.139 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -4.752 3.125 0.726 1.00 0.00 H new ATOM 132 N GLN A 10 -4.431 2.144 -4.858 1.00 0.00 N ATOM 133 CA GLN A 10 -3.631 2.011 -6.061 1.00 0.00 C ATOM 134 C GLN A 10 -2.143 2.160 -5.766 1.00 0.00 C ATOM 135 O GLN A 10 -1.748 2.597 -4.680 1.00 0.00 O ATOM 136 CB GLN A 10 -4.079 3.040 -7.105 1.00 0.00 C ATOM 137 CG GLN A 10 -5.522 2.871 -7.569 1.00 0.00 C ATOM 138 CD GLN A 10 -5.723 1.761 -8.601 1.00 0.00 C ATOM 139 OE1 GLN A 10 -4.891 0.730 -8.579 1.00 0.00 O flip ATOM 140 NE2 GLN A 10 -6.628 1.841 -9.433 1.00 0.00 N flip ATOM 0 H GLN A 10 -4.761 3.092 -4.675 1.00 0.00 H new ATOM 0 HA GLN A 10 -3.785 1.008 -6.459 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -3.958 4.040 -6.689 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -3.420 2.973 -7.971 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -6.149 2.663 -6.702 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -5.868 3.813 -7.994 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -7.255 2.645 -9.429 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -6.750 1.103 -10.126 1.00 0.00 H new ATOM 149 N LYS A 11 -1.332 1.782 -6.747 1.00 0.00 N ATOM 150 CA LYS A 11 0.121 1.825 -6.642 1.00 0.00 C ATOM 151 C LYS A 11 0.620 3.213 -6.249 1.00 0.00 C ATOM 152 O LYS A 11 0.195 4.220 -6.815 1.00 0.00 O ATOM 153 CB LYS A 11 0.732 1.428 -7.987 1.00 0.00 C ATOM 154 CG LYS A 11 2.248 1.542 -8.034 1.00 0.00 C ATOM 155 CD LYS A 11 2.785 1.332 -9.442 1.00 0.00 C ATOM 156 CE LYS A 11 2.316 2.425 -10.390 1.00 0.00 C ATOM 157 NZ LYS A 11 2.892 2.267 -11.749 1.00 0.00 N ATOM 0 H LYS A 11 -1.668 1.434 -7.645 1.00 0.00 H new ATOM 0 HA LYS A 11 0.425 1.127 -5.862 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.448 0.401 -8.215 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.306 2.057 -8.768 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.550 2.525 -7.672 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.689 0.805 -7.363 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.875 1.314 -9.417 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.459 0.361 -9.815 1.00 0.00 H new ATOM 0 HE2 LYS A 11 1.228 2.408 -10.453 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.597 3.399 -9.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.547 3.032 -12.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.930 2.309 -11.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.603 1.349 -12.144 1.00 0.00 H new ATOM 171 N GLY A 12 1.521 3.252 -5.278 1.00 0.00 N ATOM 172 CA GLY A 12 2.141 4.502 -4.886 1.00 0.00 C ATOM 173 C GLY A 12 1.477 5.146 -3.689 1.00 0.00 C ATOM 174 O GLY A 12 2.028 6.070 -3.094 1.00 0.00 O ATOM 0 H GLY A 12 1.835 2.436 -4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.192 4.323 -4.658 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.111 5.195 -5.727 1.00 0.00 H new ATOM 178 N LEU A 13 0.302 4.663 -3.322 1.00 0.00 N ATOM 179 CA LEU A 13 -0.430 5.246 -2.213 1.00 0.00 C ATOM 180 C LEU A 13 -0.236 4.410 -0.949 1.00 0.00 C ATOM 181 O LEU A 13 0.000 3.201 -1.028 1.00 0.00 O ATOM 182 CB LEU A 13 -1.921 5.371 -2.546 1.00 0.00 C ATOM 183 CG LEU A 13 -2.299 6.423 -3.602 1.00 0.00 C ATOM 184 CD1 LEU A 13 -1.689 7.777 -3.270 1.00 0.00 C ATOM 185 CD2 LEU A 13 -1.903 5.982 -5.005 1.00 0.00 C ATOM 0 H LEU A 13 -0.162 3.874 -3.773 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.036 6.247 -2.035 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.277 4.400 -2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.459 5.602 -1.626 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.384 6.523 -3.583 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.973 8.501 -4.034 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.053 8.112 -2.299 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.603 7.689 -3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.187 6.752 -5.722 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.825 5.827 -5.047 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.413 5.051 -5.251 1.00 0.00 H new ATOM 197 N PRO A 14 -0.312 5.055 0.232 1.00 0.00 N ATOM 198 CA PRO A 14 -0.079 4.397 1.526 1.00 0.00 C ATOM 199 C PRO A 14 -1.083 3.289 1.840 1.00 0.00 C ATOM 200 O PRO A 14 -2.290 3.439 1.630 1.00 0.00 O ATOM 201 CB PRO A 14 -0.225 5.533 2.551 1.00 0.00 C ATOM 202 CG PRO A 14 -0.077 6.789 1.770 1.00 0.00 C ATOM 203 CD PRO A 14 -0.615 6.488 0.402 1.00 0.00 C ATOM 0 HA PRO A 14 0.893 3.904 1.534 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -1.194 5.491 3.049 1.00 0.00 H new ATOM 0 HB3 PRO A 14 0.536 5.461 3.328 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.628 7.606 2.236 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.967 7.097 1.720 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -1.685 6.684 0.337 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -0.133 7.096 -0.364 1.00 0.00 H new ATOM 211 N CYS A 15 -0.565 2.187 2.356 1.00 0.00 N ATOM 212 CA CYS A 15 -1.381 1.067 2.806 1.00 0.00 C ATOM 213 C CYS A 15 -0.797 0.507 4.096 1.00 0.00 C ATOM 214 O CYS A 15 0.353 0.789 4.429 1.00 0.00 O ATOM 215 CB CYS A 15 -1.440 -0.018 1.727 1.00 0.00 C ATOM 216 SG CYS A 15 0.179 -0.483 1.029 1.00 0.00 S ATOM 0 H CYS A 15 0.437 2.041 2.476 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.398 1.413 2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.908 -0.907 2.150 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.084 0.327 0.918 1.00 0.00 H new ATOM 221 N MET A 16 -1.590 -0.248 4.844 1.00 0.00 N ATOM 222 CA MET A 16 -1.102 -0.856 6.078 1.00 0.00 C ATOM 223 C MET A 16 -1.321 -2.366 6.070 1.00 0.00 C ATOM 224 O MET A 16 -0.626 -3.107 6.765 1.00 0.00 O ATOM 225 CB MET A 16 -1.765 -0.212 7.307 1.00 0.00 C ATOM 226 CG MET A 16 -1.428 1.269 7.476 1.00 0.00 C ATOM 227 SD MET A 16 -2.188 2.002 8.936 1.00 0.00 S ATOM 228 CE MET A 16 -1.463 3.641 8.893 1.00 0.00 C ATOM 0 H MET A 16 -2.564 -0.454 4.623 1.00 0.00 H new ATOM 0 HA MET A 16 -0.029 -0.674 6.139 1.00 0.00 H new ATOM 0 HB2 MET A 16 -2.846 -0.323 7.227 1.00 0.00 H new ATOM 0 HB3 MET A 16 -1.455 -0.751 8.202 1.00 0.00 H new ATOM 0 HG2 MET A 16 -0.346 1.385 7.540 1.00 0.00 H new ATOM 0 HG3 MET A 16 -1.755 1.814 6.590 1.00 0.00 H new ATOM 0 HE1 MET A 16 -1.833 4.225 9.736 1.00 0.00 H new ATOM 0 HE2 MET A 16 -0.378 3.561 8.956 1.00 0.00 H new ATOM 0 HE3 MET A 16 -1.736 4.135 7.961 1.00 0.00 H new ATOM 238 N GLU A 17 -2.278 -2.818 5.273 1.00 0.00 N ATOM 239 CA GLU A 17 -2.516 -4.239 5.082 1.00 0.00 C ATOM 240 C GLU A 17 -2.427 -4.544 3.585 1.00 0.00 C ATOM 241 O GLU A 17 -2.756 -3.695 2.757 1.00 0.00 O ATOM 242 CB GLU A 17 -3.896 -4.625 5.650 1.00 0.00 C ATOM 243 CG GLU A 17 -4.137 -6.124 5.754 1.00 0.00 C ATOM 244 CD GLU A 17 -5.466 -6.463 6.397 1.00 0.00 C ATOM 245 OE1 GLU A 17 -5.601 -6.280 7.625 1.00 0.00 O ATOM 246 OE2 GLU A 17 -6.378 -6.932 5.681 1.00 0.00 O ATOM 0 H GLU A 17 -2.907 -2.214 4.744 1.00 0.00 H new ATOM 0 HA GLU A 17 -1.767 -4.826 5.614 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.004 -4.183 6.640 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.670 -4.188 5.019 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.099 -6.563 4.757 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.332 -6.577 6.333 1.00 0.00 H new ATOM 253 N HIS A 18 -1.954 -5.741 3.239 1.00 0.00 N ATOM 254 CA HIS A 18 -1.798 -6.132 1.833 1.00 0.00 C ATOM 255 C HIS A 18 -3.132 -6.095 1.108 1.00 0.00 C ATOM 256 O HIS A 18 -3.185 -5.850 -0.095 1.00 0.00 O ATOM 257 CB HIS A 18 -1.185 -7.531 1.705 1.00 0.00 C ATOM 258 CG HIS A 18 0.296 -7.578 1.933 1.00 0.00 C ATOM 259 ND1 HIS A 18 1.192 -7.996 0.971 1.00 0.00 N ATOM 260 CD2 HIS A 18 1.040 -7.259 3.017 1.00 0.00 C ATOM 261 CE1 HIS A 18 2.421 -7.927 1.454 1.00 0.00 C ATOM 262 NE2 HIS A 18 2.355 -7.482 2.692 1.00 0.00 N ATOM 0 H HIS A 18 -1.672 -6.457 3.909 1.00 0.00 H new ATOM 0 HA HIS A 18 -1.121 -5.412 1.373 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -1.672 -8.195 2.419 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.400 -7.920 0.710 1.00 0.00 H new ATOM 0 HD1 HIS A 18 0.945 -8.310 0.032 1.00 0.00 H new ATOM 0 HD2 HIS A 18 0.668 -6.896 3.964 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.324 -8.190 0.924 1.00 0.00 H new ATOM 271 N SER A 19 -4.197 -6.330 1.858 1.00 0.00 N ATOM 272 CA SER A 19 -5.548 -6.304 1.327 1.00 0.00 C ATOM 273 C SER A 19 -5.937 -4.899 0.856 1.00 0.00 C ATOM 274 O SER A 19 -6.775 -4.744 -0.034 1.00 0.00 O ATOM 275 CB SER A 19 -6.510 -6.770 2.407 1.00 0.00 C ATOM 276 OG SER A 19 -5.947 -7.825 3.170 1.00 0.00 O ATOM 0 H SER A 19 -4.147 -6.544 2.854 1.00 0.00 H new ATOM 0 HA SER A 19 -5.597 -6.969 0.464 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.758 -5.935 3.062 1.00 0.00 H new ATOM 0 HB3 SER A 19 -7.441 -7.104 1.950 1.00 0.00 H new ATOM 0 HG SER A 19 -5.979 -7.594 4.122 1.00 0.00 H new ATOM 282 N ASP A 20 -5.333 -3.877 1.463 1.00 0.00 N ATOM 283 CA ASP A 20 -5.606 -2.494 1.077 1.00 0.00 C ATOM 284 C ASP A 20 -5.125 -2.260 -0.341 1.00 0.00 C ATOM 285 O ASP A 20 -5.846 -1.722 -1.176 1.00 0.00 O ATOM 286 CB ASP A 20 -4.895 -1.490 1.999 1.00 0.00 C ATOM 287 CG ASP A 20 -5.284 -1.603 3.458 1.00 0.00 C ATOM 288 OD1 ASP A 20 -6.455 -1.923 3.748 1.00 0.00 O ATOM 289 OD2 ASP A 20 -4.413 -1.343 4.326 1.00 0.00 O ATOM 0 H ASP A 20 -4.656 -3.980 2.219 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.682 -2.340 1.157 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.818 -1.632 1.910 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.113 -0.479 1.654 1.00 0.00 H new ATOM 294 N CYS A 21 -3.905 -2.695 -0.603 1.00 0.00 N ATOM 295 CA CYS A 21 -3.270 -2.503 -1.900 1.00 0.00 C ATOM 296 C CYS A 21 -3.901 -3.411 -2.948 1.00 0.00 C ATOM 297 O CYS A 21 -3.994 -4.620 -2.759 1.00 0.00 O ATOM 298 CB CYS A 21 -1.766 -2.782 -1.780 1.00 0.00 C ATOM 299 SG CYS A 21 -0.865 -2.870 -3.362 1.00 0.00 S ATOM 0 H CYS A 21 -3.325 -3.191 0.074 1.00 0.00 H new ATOM 0 HA CYS A 21 -3.418 -1.471 -2.218 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.316 -2.002 -1.167 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -1.629 -3.724 -1.249 1.00 0.00 H new ATOM 304 N CYS A 22 -4.333 -2.813 -4.053 1.00 0.00 N ATOM 305 CA CYS A 22 -4.979 -3.556 -5.139 1.00 0.00 C ATOM 306 C CYS A 22 -4.001 -4.528 -5.792 1.00 0.00 C ATOM 307 O CYS A 22 -4.403 -5.455 -6.495 1.00 0.00 O ATOM 308 CB CYS A 22 -5.539 -2.594 -6.194 1.00 0.00 C ATOM 309 SG CYS A 22 -7.118 -3.135 -6.929 1.00 0.00 S ATOM 0 H CYS A 22 -4.249 -1.811 -4.224 1.00 0.00 H new ATOM 0 HA CYS A 22 -5.802 -4.127 -4.708 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.679 -1.614 -5.739 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.803 -2.474 -6.989 1.00 0.00 H new ATOM 314 N ARG A 23 -2.715 -4.310 -5.555 1.00 0.00 N ATOM 315 CA ARG A 23 -1.676 -5.194 -6.065 1.00 0.00 C ATOM 316 C ARG A 23 -1.520 -6.420 -5.169 1.00 0.00 C ATOM 317 O ARG A 23 -0.899 -7.409 -5.558 1.00 0.00 O ATOM 318 CB ARG A 23 -0.349 -4.438 -6.157 1.00 0.00 C ATOM 319 CG ARG A 23 -0.291 -3.422 -7.283 1.00 0.00 C ATOM 320 CD ARG A 23 0.105 -4.090 -8.587 1.00 0.00 C ATOM 321 NE ARG A 23 1.450 -4.657 -8.498 1.00 0.00 N ATOM 322 CZ ARG A 23 1.917 -5.610 -9.302 1.00 0.00 C ATOM 323 NH1 ARG A 23 1.157 -6.100 -10.275 1.00 0.00 N ATOM 324 NH2 ARG A 23 3.148 -6.071 -9.137 1.00 0.00 N ATOM 0 H ARG A 23 -2.365 -3.523 -5.009 1.00 0.00 H new ATOM 0 HA ARG A 23 -1.966 -5.532 -7.060 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -0.168 -3.927 -5.211 1.00 0.00 H new ATOM 0 HB3 ARG A 23 0.459 -5.158 -6.290 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.262 -2.940 -7.395 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.426 -2.639 -7.037 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.610 -4.877 -8.829 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.066 -3.363 -9.399 1.00 0.00 H new ATOM 0 HE ARG A 23 2.071 -4.299 -7.772 1.00 0.00 H new ATOM 0 HH11 ARG A 23 0.210 -5.746 -10.410 1.00 0.00 H new ATOM 0 HH12 ARG A 23 1.521 -6.830 -10.888 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.738 -5.696 -8.394 1.00 0.00 H new ATOM 0 HH22 ARG A 23 3.506 -6.801 -9.753 1.00 0.00 H new ATOM 338 N GLY A 24 -2.086 -6.347 -3.967 1.00 0.00 N ATOM 339 CA GLY A 24 -1.988 -7.443 -3.021 1.00 0.00 C ATOM 340 C GLY A 24 -0.663 -7.450 -2.285 1.00 0.00 C ATOM 341 O GLY A 24 -0.388 -8.339 -1.477 1.00 0.00 O ATOM 0 H GLY A 24 -2.614 -5.542 -3.631 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.802 -7.371 -2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -2.113 -8.388 -3.549 1.00 0.00 H new ATOM 345 N VAL A 25 0.151 -6.440 -2.544 1.00 0.00 N ATOM 346 CA VAL A 25 1.459 -6.342 -1.931 1.00 0.00 C ATOM 347 C VAL A 25 1.693 -4.944 -1.380 1.00 0.00 C ATOM 348 O VAL A 25 1.743 -3.959 -2.115 1.00 0.00 O ATOM 349 CB VAL A 25 2.582 -6.739 -2.924 1.00 0.00 C ATOM 350 CG1 VAL A 25 2.357 -6.105 -4.287 1.00 0.00 C ATOM 351 CG2 VAL A 25 3.955 -6.364 -2.380 1.00 0.00 C ATOM 0 H VAL A 25 -0.076 -5.674 -3.178 1.00 0.00 H new ATOM 0 HA VAL A 25 1.489 -7.047 -1.100 1.00 0.00 H new ATOM 0 HB VAL A 25 2.548 -7.822 -3.043 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.160 -6.401 -4.963 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.401 -6.439 -4.690 1.00 0.00 H new ATOM 0 HG13 VAL A 25 2.349 -5.020 -4.187 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.722 -6.654 -3.098 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.000 -5.287 -2.216 1.00 0.00 H new ATOM 0 HG23 VAL A 25 4.126 -6.882 -1.436 1.00 0.00 H new ATOM 361 N CYS A 26 1.816 -4.871 -0.068 1.00 0.00 N ATOM 362 CA CYS A 26 2.059 -3.616 0.612 1.00 0.00 C ATOM 363 C CYS A 26 3.411 -3.673 1.305 1.00 0.00 C ATOM 364 O CYS A 26 3.601 -4.457 2.236 1.00 0.00 O ATOM 365 CB CYS A 26 0.948 -3.352 1.633 1.00 0.00 C ATOM 366 SG CYS A 26 1.014 -1.709 2.414 1.00 0.00 S ATOM 0 H CYS A 26 1.750 -5.678 0.553 1.00 0.00 H new ATOM 0 HA CYS A 26 2.063 -2.803 -0.113 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.017 -3.467 1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.000 -4.113 2.412 1.00 0.00 H new ATOM 371 N GLU A 27 4.352 -2.875 0.836 1.00 0.00 N ATOM 372 CA GLU A 27 5.678 -2.829 1.428 1.00 0.00 C ATOM 373 C GLU A 27 6.064 -1.389 1.701 1.00 0.00 C ATOM 374 O GLU A 27 5.760 -0.501 0.901 1.00 0.00 O ATOM 375 CB GLU A 27 6.715 -3.492 0.522 1.00 0.00 C ATOM 376 CG GLU A 27 6.577 -5.003 0.438 1.00 0.00 C ATOM 377 CD GLU A 27 7.749 -5.649 -0.269 1.00 0.00 C ATOM 378 OE1 GLU A 27 8.881 -5.558 0.249 1.00 0.00 O ATOM 379 OE2 GLU A 27 7.546 -6.248 -1.344 1.00 0.00 O ATOM 0 H GLU A 27 4.223 -2.247 0.043 1.00 0.00 H new ATOM 0 HA GLU A 27 5.655 -3.383 2.366 1.00 0.00 H new ATOM 0 HB2 GLU A 27 6.630 -3.072 -0.480 1.00 0.00 H new ATOM 0 HB3 GLU A 27 7.713 -3.247 0.887 1.00 0.00 H new ATOM 0 HG2 GLU A 27 6.491 -5.414 1.444 1.00 0.00 H new ATOM 0 HG3 GLU A 27 5.656 -5.253 -0.088 1.00 0.00 H new ATOM 386 N ALA A 28 6.716 -1.166 2.840 1.00 0.00 N ATOM 387 CA ALA A 28 7.058 0.176 3.298 1.00 0.00 C ATOM 388 C ALA A 28 5.805 1.030 3.432 1.00 0.00 C ATOM 389 O ALA A 28 5.851 2.255 3.308 1.00 0.00 O ATOM 390 CB ALA A 28 8.064 0.823 2.362 1.00 0.00 C ATOM 0 H ALA A 28 7.021 -1.909 3.469 1.00 0.00 H new ATOM 0 HA ALA A 28 7.520 0.098 4.282 1.00 0.00 H new ATOM 0 HB1 ALA A 28 8.305 1.823 2.722 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.972 0.220 2.330 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.638 0.891 1.361 1.00 0.00 H new ATOM 396 N LEU A 29 4.690 0.347 3.688 1.00 0.00 N ATOM 397 CA LEU A 29 3.378 0.972 3.825 1.00 0.00 C ATOM 398 C LEU A 29 2.931 1.660 2.537 1.00 0.00 C ATOM 399 O LEU A 29 2.168 2.625 2.574 1.00 0.00 O ATOM 400 CB LEU A 29 3.365 1.963 4.992 1.00 0.00 C ATOM 401 CG LEU A 29 3.687 1.361 6.361 1.00 0.00 C ATOM 402 CD1 LEU A 29 3.478 2.391 7.460 1.00 0.00 C ATOM 403 CD2 LEU A 29 2.840 0.126 6.621 1.00 0.00 C ATOM 0 H LEU A 29 4.673 -0.666 3.807 1.00 0.00 H new ATOM 0 HA LEU A 29 2.666 0.174 4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 29 4.084 2.755 4.783 1.00 0.00 H new ATOM 0 HB3 LEU A 29 2.381 2.430 5.040 1.00 0.00 H new ATOM 0 HG LEU A 29 4.735 1.062 6.362 1.00 0.00 H new ATOM 0 HD11 LEU A 29 3.712 1.944 8.426 1.00 0.00 H new ATOM 0 HD12 LEU A 29 4.132 3.245 7.287 1.00 0.00 H new ATOM 0 HD13 LEU A 29 2.440 2.722 7.455 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.086 -0.285 7.600 1.00 0.00 H new ATOM 0 HD22 LEU A 29 1.784 0.397 6.596 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.041 -0.621 5.853 1.00 0.00 H new ATOM 415 N PHE A 30 3.399 1.162 1.401 1.00 0.00 N ATOM 416 CA PHE A 30 2.960 1.666 0.107 1.00 0.00 C ATOM 417 C PHE A 30 2.605 0.522 -0.830 1.00 0.00 C ATOM 418 O PHE A 30 3.244 -0.537 -0.818 1.00 0.00 O ATOM 419 CB PHE A 30 4.026 2.559 -0.530 1.00 0.00 C ATOM 420 CG PHE A 30 4.108 3.924 0.091 1.00 0.00 C ATOM 421 CD1 PHE A 30 3.280 4.946 -0.344 1.00 0.00 C ATOM 422 CD2 PHE A 30 5.009 4.186 1.107 1.00 0.00 C ATOM 423 CE1 PHE A 30 3.347 6.201 0.224 1.00 0.00 C ATOM 424 CE2 PHE A 30 5.081 5.441 1.680 1.00 0.00 C ATOM 425 CZ PHE A 30 4.251 6.450 1.238 1.00 0.00 C ATOM 0 H PHE A 30 4.084 0.408 1.349 1.00 0.00 H new ATOM 0 HA PHE A 30 2.066 2.267 0.275 1.00 0.00 H new ATOM 0 HB2 PHE A 30 4.997 2.070 -0.446 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.813 2.664 -1.594 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.573 4.758 -1.138 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.663 3.401 1.456 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.694 6.988 -0.124 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.787 5.632 2.474 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.308 7.432 1.684 1.00 0.00 H new ATOM 435 N CYS A 31 1.561 0.738 -1.619 1.00 0.00 N ATOM 436 CA CYS A 31 1.081 -0.257 -2.567 1.00 0.00 C ATOM 437 C CYS A 31 2.044 -0.365 -3.744 1.00 0.00 C ATOM 438 O CYS A 31 2.291 0.620 -4.446 1.00 0.00 O ATOM 439 CB CYS A 31 -0.327 0.127 -3.046 1.00 0.00 C ATOM 440 SG CYS A 31 -1.099 -1.043 -4.217 1.00 0.00 S ATOM 0 H CYS A 31 1.025 1.606 -1.620 1.00 0.00 H new ATOM 0 HA CYS A 31 1.031 -1.230 -2.079 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.975 0.225 -2.175 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -0.277 1.108 -3.518 1.00 0.00 H new ATOM 445 N GLN A 32 2.599 -1.555 -3.937 1.00 0.00 N ATOM 446 CA GLN A 32 3.582 -1.781 -4.988 1.00 0.00 C ATOM 447 C GLN A 32 2.919 -2.268 -6.267 1.00 0.00 C ATOM 448 O GLN A 32 2.556 -1.424 -7.108 1.00 0.00 O ATOM 449 CB GLN A 32 4.631 -2.803 -4.548 1.00 0.00 C ATOM 450 CG GLN A 32 5.428 -2.396 -3.324 1.00 0.00 C ATOM 451 CD GLN A 32 6.665 -3.249 -3.130 1.00 0.00 C ATOM 452 OE1 GLN A 32 7.679 -2.785 -2.612 1.00 0.00 O ATOM 453 NE2 GLN A 32 6.591 -4.504 -3.543 1.00 0.00 N ATOM 454 OXT GLN A 32 2.794 -3.498 -6.440 1.00 0.00 O ATOM 0 H GLN A 32 2.384 -2.380 -3.378 1.00 0.00 H new ATOM 0 HA GLN A 32 4.069 -0.825 -5.181 1.00 0.00 H new ATOM 0 HB2 GLN A 32 4.133 -3.751 -4.344 1.00 0.00 H new ATOM 0 HB3 GLN A 32 5.320 -2.976 -5.374 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.722 -1.350 -3.416 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.795 -2.472 -2.440 1.00 0.00 H new ATOM 0 HE21 GLN A 32 5.731 -4.851 -3.968 1.00 0.00 H new ATOM 0 HE22 GLN A 32 7.394 -5.124 -3.436 1.00 0.00 H new TER 463 GLN A 32