USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 214 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 12 CYS SG : rot -98:sc= 1.78 USER MOD Set 1.2: A 30 CYS SG : rot -85:sc= -3.66 USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= -1.07 USER MOD Single : A 11 THR OG1 : rot 100:sc= 1.2 USER MOD Single : A 13 HIS : no HD1:sc= -1.69 K(o=-1.7,f=-2.9!) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -0.214 X(o=-0.21,f=-0.31) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 30 N ALA A 3 2.461 -4.367 -1.590 1.00 10.00 N ATOM 31 CA ALA A 3 1.495 -5.396 -1.276 1.00 10.00 C ATOM 32 C ALA A 3 0.216 -5.260 -2.091 1.00 10.00 C ATOM 33 O ALA A 3 -0.228 -6.221 -2.696 1.00 10.00 O ATOM 34 CB ALA A 3 1.158 -5.369 0.214 1.00 10.00 C ATOM 0 HA ALA A 3 1.953 -6.351 -1.536 1.00 10.00 H new ATOM 0 HB1 ALA A 3 0.430 -6.149 0.436 1.00 10.00 H new ATOM 0 HB2 ALA A 3 2.064 -5.542 0.795 1.00 10.00 H new ATOM 0 HB3 ALA A 3 0.740 -4.397 0.475 1.00 10.00 H new ATOM 40 N GLN A 4 -0.352 -4.056 -2.157 1.00 10.00 N ATOM 41 CA GLN A 4 -1.519 -3.796 -2.997 1.00 10.00 C ATOM 42 C GLN A 4 -1.372 -4.332 -4.431 1.00 10.00 C ATOM 43 O GLN A 4 -2.351 -4.739 -5.045 1.00 10.00 O ATOM 44 CB GLN A 4 -1.794 -2.286 -3.037 1.00 10.00 C ATOM 45 CG GLN A 4 -2.992 -1.915 -2.157 1.00 10.00 C ATOM 46 CD GLN A 4 -3.685 -0.682 -2.704 1.00 10.00 C ATOM 47 OE1 GLN A 4 -3.451 0.437 -2.283 1.00 10.00 O ATOM 48 NE2 GLN A 4 -4.526 -0.864 -3.698 1.00 10.00 N ATOM 0 H GLN A 4 -0.021 -3.244 -1.637 1.00 10.00 H new ATOM 0 HA GLN A 4 -2.356 -4.331 -2.548 1.00 10.00 H new ATOM 0 HB2 GLN A 4 -0.910 -1.744 -2.699 1.00 10.00 H new ATOM 0 HB3 GLN A 4 -1.985 -1.976 -4.064 1.00 10.00 H new ATOM 0 HG2 GLN A 4 -3.694 -2.748 -2.117 1.00 10.00 H new ATOM 0 HG3 GLN A 4 -2.658 -1.730 -1.136 1.00 10.00 H new ATOM 0 HE21 GLN A 4 -4.713 -1.806 -4.041 1.00 10.00 H new ATOM 0 HE22 GLN A 4 -4.991 -0.063 -4.126 1.00 10.00 H new ATOM 57 N PHE A 5 -0.142 -4.346 -4.947 1.00 10.00 N ATOM 58 CA PHE A 5 0.229 -4.911 -6.235 1.00 10.00 C ATOM 59 C PHE A 5 0.559 -6.393 -6.098 1.00 10.00 C ATOM 60 O PHE A 5 0.103 -7.159 -6.924 1.00 10.00 O ATOM 61 CB PHE A 5 1.488 -4.202 -6.687 1.00 10.00 C ATOM 62 CG PHE A 5 1.809 -4.487 -8.112 1.00 10.00 C ATOM 63 CD1 PHE A 5 2.476 -5.671 -8.478 1.00 10.00 C ATOM 64 CD2 PHE A 5 1.445 -3.539 -9.069 1.00 10.00 C ATOM 65 CE1 PHE A 5 2.774 -5.903 -9.827 1.00 10.00 C ATOM 66 CE2 PHE A 5 1.784 -3.760 -10.404 1.00 10.00 C ATOM 67 CZ PHE A 5 2.413 -4.954 -10.793 1.00 10.00 C ATOM 0 H PHE A 5 0.655 -3.945 -4.452 1.00 10.00 H new ATOM 0 HA PHE A 5 -0.595 -4.791 -6.938 1.00 10.00 H new ATOM 0 HB2 PHE A 5 1.367 -3.127 -6.551 1.00 10.00 H new ATOM 0 HB3 PHE A 5 2.323 -4.511 -6.059 1.00 10.00 H new ATOM 0 HD1 PHE A 5 2.755 -6.394 -7.726 1.00 10.00 H new ATOM 0 HD2 PHE A 5 0.909 -2.647 -8.780 1.00 10.00 H new ATOM 0 HE1 PHE A 5 3.280 -6.810 -10.122 1.00 10.00 H new ATOM 0 HE2 PHE A 5 1.561 -3.006 -11.145 1.00 10.00 H new ATOM 0 HZ PHE A 5 2.619 -5.141 -11.837 1.00 10.00 H new ATOM 77 N LYS A 6 1.301 -6.837 -5.071 1.00 10.00 N ATOM 78 CA LYS A 6 1.606 -8.256 -4.828 1.00 10.00 C ATOM 79 C LYS A 6 0.324 -9.071 -4.809 1.00 10.00 C ATOM 80 O LYS A 6 0.304 -10.195 -5.276 1.00 10.00 O ATOM 81 CB LYS A 6 2.464 -8.425 -3.552 1.00 10.00 C ATOM 82 CG LYS A 6 1.673 -8.774 -2.275 1.00 10.00 C ATOM 83 CD LYS A 6 1.472 -10.278 -2.097 1.00 10.00 C ATOM 84 CE LYS A 6 0.323 -10.539 -1.118 1.00 10.00 C ATOM 85 NZ LYS A 6 0.786 -11.404 -0.017 1.00 10.00 N ATOM 0 H LYS A 6 1.711 -6.212 -4.377 1.00 10.00 H new ATOM 0 HA LYS A 6 2.211 -8.644 -5.647 1.00 10.00 H new ATOM 0 HB2 LYS A 6 3.201 -9.208 -3.730 1.00 10.00 H new ATOM 0 HB3 LYS A 6 3.015 -7.501 -3.378 1.00 10.00 H new ATOM 0 HG2 LYS A 6 2.199 -8.377 -1.407 1.00 10.00 H new ATOM 0 HG3 LYS A 6 0.700 -8.283 -2.310 1.00 10.00 H new ATOM 0 HD2 LYS A 6 1.253 -10.741 -3.059 1.00 10.00 H new ATOM 0 HD3 LYS A 6 2.389 -10.735 -1.725 1.00 10.00 H new ATOM 0 HE2 LYS A 6 -0.047 -9.595 -0.719 1.00 10.00 H new ATOM 0 HE3 LYS A 6 -0.509 -11.013 -1.639 1.00 10.00 H new ATOM 0 HZ1 LYS A 6 0.001 -11.576 0.643 1.00 10.00 H new ATOM 0 HZ2 LYS A 6 1.118 -12.310 -0.404 1.00 10.00 H new ATOM 0 HZ3 LYS A 6 1.566 -10.936 0.488 1.00 10.00 H new ATOM 99 N GLU A 7 -0.751 -8.488 -4.290 1.00 10.00 N ATOM 100 CA GLU A 7 -2.043 -9.123 -4.223 1.00 10.00 C ATOM 101 C GLU A 7 -2.682 -9.149 -5.587 1.00 10.00 C ATOM 102 O GLU A 7 -3.255 -10.167 -5.924 1.00 10.00 O ATOM 103 CB GLU A 7 -2.971 -8.427 -3.223 1.00 10.00 C ATOM 104 CG GLU A 7 -3.064 -9.230 -1.923 1.00 10.00 C ATOM 105 CD GLU A 7 -4.187 -8.706 -1.023 1.00 10.00 C ATOM 106 OE1 GLU A 7 -4.341 -7.465 -0.954 1.00 10.00 O ATOM 107 OE2 GLU A 7 -4.824 -9.558 -0.370 1.00 10.00 O ATOM 0 H GLU A 7 -0.739 -7.545 -3.900 1.00 10.00 H new ATOM 0 HA GLU A 7 -1.888 -10.144 -3.875 1.00 10.00 H new ATOM 0 HB2 GLU A 7 -2.600 -7.424 -3.011 1.00 10.00 H new ATOM 0 HB3 GLU A 7 -3.964 -8.314 -3.658 1.00 10.00 H new ATOM 0 HG2 GLU A 7 -3.241 -10.280 -2.154 1.00 10.00 H new ATOM 0 HG3 GLU A 7 -2.114 -9.176 -1.391 1.00 10.00 H new ATOM 114 N CYS A 8 -2.538 -8.097 -6.387 1.00 10.00 N ATOM 115 CA CYS A 8 -3.046 -8.079 -7.743 1.00 10.00 C ATOM 116 C CYS A 8 -2.256 -9.037 -8.597 1.00 10.00 C ATOM 117 O CYS A 8 -2.867 -9.775 -9.312 1.00 10.00 O ATOM 118 CB CYS A 8 -2.944 -6.675 -8.325 1.00 10.00 C ATOM 119 SG CYS A 8 -4.308 -6.139 -9.398 1.00 10.00 S ATOM 0 H CYS A 8 -2.066 -7.237 -6.108 1.00 10.00 H new ATOM 0 HA CYS A 8 -4.093 -8.383 -7.729 1.00 10.00 H new ATOM 0 HB2 CYS A 8 -2.863 -5.969 -7.499 1.00 10.00 H new ATOM 0 HB3 CYS A 8 -2.017 -6.608 -8.894 1.00 10.00 H new ATOM 124 N TYR A 9 -0.938 -9.101 -8.503 1.00 10.00 N ATOM 125 CA TYR A 9 -0.095 -10.015 -9.251 1.00 10.00 C ATOM 126 C TYR A 9 -0.406 -11.462 -8.916 1.00 10.00 C ATOM 127 O TYR A 9 -0.674 -12.245 -9.816 1.00 10.00 O ATOM 128 CB TYR A 9 1.351 -9.702 -8.885 1.00 10.00 C ATOM 129 CG TYR A 9 2.352 -10.276 -9.845 1.00 10.00 C ATOM 130 CD1 TYR A 9 2.819 -11.593 -9.688 1.00 10.00 C ATOM 131 CD2 TYR A 9 2.835 -9.469 -10.885 1.00 10.00 C ATOM 132 CE1 TYR A 9 3.810 -12.080 -10.558 1.00 10.00 C ATOM 133 CE2 TYR A 9 3.824 -9.959 -11.744 1.00 10.00 C ATOM 134 CZ TYR A 9 4.321 -11.252 -11.590 1.00 10.00 C ATOM 135 OH TYR A 9 5.254 -11.656 -12.484 1.00 10.00 O ATOM 0 H TYR A 9 -0.407 -8.494 -7.879 1.00 10.00 H new ATOM 0 HA TYR A 9 -0.273 -9.886 -10.319 1.00 10.00 H new ATOM 0 HB2 TYR A 9 1.480 -8.621 -8.842 1.00 10.00 H new ATOM 0 HB3 TYR A 9 1.556 -10.087 -7.886 1.00 10.00 H new ATOM 0 HD1 TYR A 9 2.420 -12.224 -8.907 1.00 10.00 H new ATOM 0 HD2 TYR A 9 2.444 -8.472 -11.022 1.00 10.00 H new ATOM 0 HE1 TYR A 9 4.183 -13.087 -10.440 1.00 10.00 H new ATOM 0 HE2 TYR A 9 4.206 -9.330 -12.534 1.00 10.00 H new ATOM 0 HH TYR A 9 5.454 -10.922 -13.102 1.00 10.00 H new ATOM 145 N ASP A 10 -0.402 -11.810 -7.627 1.00 10.00 N ATOM 146 CA ASP A 10 -0.687 -13.171 -7.164 1.00 10.00 C ATOM 147 C ASP A 10 -2.104 -13.583 -7.572 1.00 10.00 C ATOM 148 O ASP A 10 -2.340 -14.601 -8.227 1.00 10.00 O ATOM 149 CB ASP A 10 -0.549 -13.234 -5.630 1.00 10.00 C ATOM 150 CG ASP A 10 -0.147 -14.601 -5.081 1.00 10.00 C ATOM 151 OD1 ASP A 10 -0.221 -15.594 -5.840 1.00 10.00 O ATOM 152 OD2 ASP A 10 0.236 -14.616 -3.888 1.00 10.00 O ATOM 0 H ASP A 10 -0.200 -11.154 -6.872 1.00 10.00 H new ATOM 0 HA ASP A 10 0.025 -13.858 -7.622 1.00 10.00 H new ATOM 0 HB2 ASP A 10 0.192 -12.499 -5.315 1.00 10.00 H new ATOM 0 HB3 ASP A 10 -1.498 -12.942 -5.181 1.00 10.00 H new ATOM 157 N THR A 11 -3.068 -12.729 -7.231 1.00 10.00 N ATOM 158 CA THR A 11 -4.486 -12.953 -7.507 1.00 10.00 C ATOM 159 C THR A 11 -4.756 -12.960 -9.006 1.00 10.00 C ATOM 160 O THR A 11 -5.424 -13.867 -9.500 1.00 10.00 O ATOM 161 CB THR A 11 -5.346 -11.896 -6.817 1.00 10.00 C ATOM 162 OG1 THR A 11 -5.070 -11.961 -5.438 1.00 10.00 O ATOM 163 CG2 THR A 11 -6.843 -12.114 -6.943 1.00 10.00 C ATOM 0 H THR A 11 -2.883 -11.850 -6.748 1.00 10.00 H new ATOM 0 HA THR A 11 -4.753 -13.931 -7.107 1.00 10.00 H new ATOM 0 HB THR A 11 -5.102 -10.948 -7.295 1.00 10.00 H new ATOM 0 HG1 THR A 11 -4.448 -11.244 -5.195 1.00 10.00 H new ATOM 0 HG21 THR A 11 -7.372 -11.315 -6.423 1.00 10.00 H new ATOM 0 HG22 THR A 11 -7.124 -12.109 -7.996 1.00 10.00 H new ATOM 0 HG23 THR A 11 -7.109 -13.074 -6.501 1.00 10.00 H new ATOM 171 N CYS A 12 -4.192 -12.003 -9.744 1.00 10.00 N ATOM 172 CA CYS A 12 -4.263 -11.950 -11.197 1.00 10.00 C ATOM 173 C CYS A 12 -3.700 -13.247 -11.732 1.00 10.00 C ATOM 174 O CYS A 12 -4.376 -13.904 -12.501 1.00 10.00 O ATOM 175 CB CYS A 12 -3.541 -10.732 -11.791 1.00 10.00 C ATOM 176 SG CYS A 12 -3.771 -10.432 -13.557 1.00 10.00 S ATOM 0 H CYS A 12 -3.664 -11.231 -9.337 1.00 10.00 H new ATOM 0 HA CYS A 12 -5.304 -11.832 -11.498 1.00 10.00 H new ATOM 0 HB2 CYS A 12 -3.870 -9.845 -11.250 1.00 10.00 H new ATOM 0 HB3 CYS A 12 -2.473 -10.844 -11.601 1.00 10.00 H new ATOM 0 HG CYS A 12 -2.756 -10.910 -14.214 1.00 10.00 H new ATOM 181 N HIS A 13 -2.545 -13.718 -11.239 1.00 10.00 N ATOM 182 CA HIS A 13 -1.946 -14.982 -11.650 1.00 10.00 C ATOM 183 C HIS A 13 -2.918 -16.134 -11.497 1.00 10.00 C ATOM 184 O HIS A 13 -2.892 -17.030 -12.322 1.00 10.00 O ATOM 185 CB HIS A 13 -0.680 -15.289 -10.857 1.00 10.00 C ATOM 186 CG HIS A 13 0.314 -16.081 -11.647 1.00 10.00 C ATOM 187 ND1 HIS A 13 0.526 -17.431 -11.507 1.00 10.00 N ATOM 188 CD2 HIS A 13 1.169 -15.594 -12.598 1.00 10.00 C ATOM 189 CE1 HIS A 13 1.498 -17.767 -12.368 1.00 10.00 C ATOM 190 NE2 HIS A 13 1.907 -16.673 -13.046 1.00 10.00 N ATOM 0 H HIS A 13 -1.999 -13.220 -10.535 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.687 -14.872 -12.703 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -0.221 -14.354 -10.535 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -0.945 -15.841 -9.955 1.00 10.00 H new ATOM 0 HD2 HIS A 13 1.251 -14.570 -12.932 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.894 -18.763 -12.499 1.00 10.00 H new ATOM 0 HE2 HIS A 13 2.633 -16.648 -13.762 1.00 10.00 H new ATOM 199 N LYS A 14 -3.740 -16.145 -10.450 1.00 10.00 N ATOM 200 CA LYS A 14 -4.808 -17.127 -10.267 1.00 10.00 C ATOM 201 C LYS A 14 -5.779 -17.147 -11.437 1.00 10.00 C ATOM 202 O LYS A 14 -5.751 -18.114 -12.189 1.00 10.00 O ATOM 203 CB LYS A 14 -5.512 -16.874 -8.931 1.00 10.00 C ATOM 204 CG LYS A 14 -5.297 -18.033 -7.966 1.00 10.00 C ATOM 205 CD LYS A 14 -6.480 -19.008 -8.005 1.00 10.00 C ATOM 206 CE LYS A 14 -6.848 -19.431 -6.582 1.00 10.00 C ATOM 207 NZ LYS A 14 -8.228 -19.003 -6.251 1.00 10.00 N ATOM 0 H LYS A 14 -3.683 -15.463 -9.694 1.00 10.00 H new ATOM 0 HA LYS A 14 -4.363 -18.122 -10.240 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -5.134 -15.953 -8.487 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -6.579 -16.732 -9.101 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -4.378 -18.560 -8.224 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -5.171 -17.649 -6.954 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -7.336 -18.536 -8.487 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -6.222 -19.884 -8.600 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -6.764 -20.513 -6.485 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -6.146 -18.992 -5.873 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -8.460 -19.299 -5.281 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -8.297 -17.968 -6.323 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -8.896 -19.442 -6.916 1.00 10.00 H new ATOM 221 N GLU A 15 -6.585 -16.100 -11.604 1.00 10.00 N ATOM 222 CA GLU A 15 -7.493 -15.970 -12.760 1.00 10.00 C ATOM 223 C GLU A 15 -6.738 -15.998 -14.109 1.00 10.00 C ATOM 224 O GLU A 15 -7.282 -16.289 -15.168 1.00 10.00 O ATOM 225 CB GLU A 15 -8.301 -14.670 -12.629 1.00 10.00 C ATOM 226 CG GLU A 15 -9.478 -14.654 -13.614 1.00 10.00 C ATOM 227 CD GLU A 15 -10.241 -13.330 -13.557 1.00 10.00 C ATOM 228 OE1 GLU A 15 -10.970 -13.134 -12.557 1.00 10.00 O ATOM 229 OE2 GLU A 15 -10.083 -12.524 -14.501 1.00 10.00 O ATOM 0 H GLU A 15 -6.633 -15.318 -10.951 1.00 10.00 H new ATOM 0 HA GLU A 15 -8.164 -16.829 -12.756 1.00 10.00 H new ATOM 0 HB2 GLU A 15 -8.674 -14.570 -11.610 1.00 10.00 H new ATOM 0 HB3 GLU A 15 -7.653 -13.814 -12.817 1.00 10.00 H new ATOM 0 HG2 GLU A 15 -9.109 -14.818 -14.626 1.00 10.00 H new ATOM 0 HG3 GLU A 15 -10.156 -15.476 -13.385 1.00 10.00 H new ATOM 236 N CYS A 16 -5.430 -15.768 -14.083 1.00 10.00 N ATOM 237 CA CYS A 16 -4.597 -15.814 -15.254 1.00 10.00 C ATOM 238 C CYS A 16 -4.287 -17.254 -15.622 1.00 10.00 C ATOM 239 O CYS A 16 -4.672 -17.732 -16.675 1.00 10.00 O ATOM 240 CB CYS A 16 -3.303 -15.050 -15.049 1.00 10.00 C ATOM 241 SG CYS A 16 -2.359 -14.923 -16.581 1.00 10.00 S ATOM 0 H CYS A 16 -4.921 -15.542 -13.228 1.00 10.00 H new ATOM 0 HA CYS A 16 -5.147 -15.340 -16.067 1.00 10.00 H new ATOM 0 HB2 CYS A 16 -3.525 -14.051 -14.673 1.00 10.00 H new ATOM 0 HB3 CYS A 16 -2.701 -15.549 -14.290 1.00 10.00 H new ATOM 246 N SER A 17 -3.528 -17.964 -14.785 1.00 10.00 N ATOM 247 CA SER A 17 -3.193 -19.372 -14.970 1.00 10.00 C ATOM 248 C SER A 17 -4.450 -20.219 -15.127 1.00 10.00 C ATOM 249 O SER A 17 -4.351 -21.282 -15.728 1.00 10.00 O ATOM 250 CB SER A 17 -2.422 -19.922 -13.765 1.00 10.00 C ATOM 251 OG SER A 17 -1.255 -20.630 -14.144 1.00 10.00 O ATOM 0 H SER A 17 -3.121 -17.563 -13.940 1.00 10.00 H new ATOM 0 HA SER A 17 -2.580 -19.428 -15.870 1.00 10.00 H new ATOM 0 HB2 SER A 17 -2.145 -19.098 -13.108 1.00 10.00 H new ATOM 0 HB3 SER A 17 -3.073 -20.582 -13.192 1.00 10.00 H new ATOM 0 HG SER A 17 -0.797 -20.959 -13.342 1.00 10.00 H new ATOM 257 N ASP A 18 -5.603 -19.757 -14.622 1.00 10.00 N ATOM 258 CA ASP A 18 -6.925 -20.348 -14.864 1.00 10.00 C ATOM 259 C ASP A 18 -7.201 -20.526 -16.355 1.00 10.00 C ATOM 260 O ASP A 18 -7.712 -21.562 -16.773 1.00 10.00 O ATOM 261 CB ASP A 18 -8.027 -19.475 -14.249 1.00 10.00 C ATOM 262 CG ASP A 18 -9.412 -19.718 -14.870 1.00 10.00 C ATOM 263 OD1 ASP A 18 -9.903 -20.859 -14.733 1.00 10.00 O ATOM 264 OD2 ASP A 18 -9.961 -18.769 -15.468 1.00 10.00 O ATOM 0 H ASP A 18 -5.641 -18.937 -14.016 1.00 10.00 H new ATOM 0 HA ASP A 18 -6.927 -21.330 -14.392 1.00 10.00 H new ATOM 0 HB2 ASP A 18 -8.078 -19.668 -13.177 1.00 10.00 H new ATOM 0 HB3 ASP A 18 -7.760 -18.425 -14.372 1.00 10.00 H new ATOM 269 N LYS A 19 -6.743 -19.586 -17.195 1.00 10.00 N ATOM 270 CA LYS A 19 -6.844 -19.705 -18.639 1.00 10.00 C ATOM 271 C LYS A 19 -6.132 -20.934 -19.194 1.00 10.00 C ATOM 272 O LYS A 19 -6.288 -21.233 -20.380 1.00 10.00 O ATOM 273 CB LYS A 19 -6.351 -18.406 -19.291 1.00 10.00 C ATOM 274 CG LYS A 19 -7.507 -17.549 -19.816 1.00 10.00 C ATOM 275 CD LYS A 19 -7.467 -17.453 -21.342 1.00 10.00 C ATOM 276 CE LYS A 19 -8.391 -18.506 -21.956 1.00 10.00 C ATOM 277 NZ LYS A 19 -8.076 -18.700 -23.389 1.00 10.00 N ATOM 0 H LYS A 19 -6.294 -18.725 -16.882 1.00 10.00 H new ATOM 0 HA LYS A 19 -7.894 -19.855 -18.891 1.00 10.00 H new ATOM 0 HB2 LYS A 19 -5.776 -17.832 -18.564 1.00 10.00 H new ATOM 0 HB3 LYS A 19 -5.677 -18.647 -20.113 1.00 10.00 H new ATOM 0 HG2 LYS A 19 -8.457 -17.980 -19.500 1.00 10.00 H new ATOM 0 HG3 LYS A 19 -7.450 -16.550 -19.383 1.00 10.00 H new ATOM 0 HD2 LYS A 19 -7.775 -16.457 -21.660 1.00 10.00 H new ATOM 0 HD3 LYS A 19 -6.447 -17.600 -21.697 1.00 10.00 H new ATOM 0 HE2 LYS A 19 -8.281 -19.450 -21.422 1.00 10.00 H new ATOM 0 HE3 LYS A 19 -9.430 -18.196 -21.845 1.00 10.00 H new ATOM 0 HZ1 LYS A 19 -8.712 -19.418 -23.790 1.00 10.00 H new ATOM 0 HZ2 LYS A 19 -8.203 -17.802 -23.897 1.00 10.00 H new ATOM 0 HZ3 LYS A 19 -7.090 -19.017 -23.488 1.00 10.00 H new ATOM 291 N GLY A 20 -5.320 -21.588 -18.364 1.00 10.00 N ATOM 292 CA GLY A 20 -4.545 -22.776 -18.671 1.00 10.00 C ATOM 293 C GLY A 20 -3.260 -22.407 -19.399 1.00 10.00 C ATOM 294 O GLY A 20 -2.671 -23.235 -20.086 1.00 10.00 O ATOM 0 H GLY A 20 -5.182 -21.278 -17.402 1.00 10.00 H new ATOM 0 HA2 GLY A 20 -4.307 -23.309 -17.750 1.00 10.00 H new ATOM 0 HA3 GLY A 20 -5.137 -23.453 -19.287 1.00 10.00 H new ATOM 298 N ASN A 21 -2.847 -21.139 -19.299 1.00 10.00 N ATOM 299 CA ASN A 21 -1.618 -20.660 -19.894 1.00 10.00 C ATOM 300 C ASN A 21 -0.392 -21.054 -19.064 1.00 10.00 C ATOM 301 O ASN A 21 -0.483 -21.590 -17.959 1.00 10.00 O ATOM 302 CB ASN A 21 -1.704 -19.145 -20.097 1.00 10.00 C ATOM 303 CG ASN A 21 -2.005 -18.786 -21.535 1.00 10.00 C ATOM 304 OD1 ASN A 21 -1.413 -19.285 -22.474 1.00 10.00 O ATOM 305 ND2 ASN A 21 -2.895 -17.849 -21.736 1.00 10.00 N ATOM 0 H ASN A 21 -3.368 -20.420 -18.797 1.00 10.00 H new ATOM 0 HA ASN A 21 -1.493 -21.136 -20.867 1.00 10.00 H new ATOM 0 HB2 ASN A 21 -2.480 -18.735 -19.450 1.00 10.00 H new ATOM 0 HB3 ASN A 21 -0.763 -18.684 -19.797 1.00 10.00 H new ATOM 0 HD21 ASN A 21 -3.097 -17.532 -22.684 1.00 10.00 H new ATOM 0 HD22 ASN A 21 -3.387 -17.435 -20.944 1.00 10.00 H new ATOM 312 N GLY A 22 0.783 -20.696 -19.575 1.00 10.00 N ATOM 313 CA GLY A 22 2.025 -20.896 -18.846 1.00 10.00 C ATOM 314 C GLY A 22 2.195 -19.871 -17.738 1.00 10.00 C ATOM 315 O GLY A 22 1.839 -18.708 -17.907 1.00 10.00 O ATOM 0 H GLY A 22 0.898 -20.266 -20.493 1.00 10.00 H new ATOM 0 HA2 GLY A 22 2.040 -21.899 -18.420 1.00 10.00 H new ATOM 0 HA3 GLY A 22 2.867 -20.830 -19.535 1.00 10.00 H new ATOM 319 N PHE A 23 2.832 -20.290 -16.643 1.00 10.00 N ATOM 320 CA PHE A 23 3.111 -19.455 -15.481 1.00 10.00 C ATOM 321 C PHE A 23 3.805 -18.170 -15.884 1.00 10.00 C ATOM 322 O PHE A 23 3.278 -17.112 -15.584 1.00 10.00 O ATOM 323 CB PHE A 23 4.007 -20.230 -14.509 1.00 10.00 C ATOM 324 CG PHE A 23 4.132 -19.617 -13.130 1.00 10.00 C ATOM 325 CD1 PHE A 23 4.658 -18.319 -12.937 1.00 10.00 C ATOM 326 CD2 PHE A 23 3.700 -20.359 -12.015 1.00 10.00 C ATOM 327 CE1 PHE A 23 4.722 -17.774 -11.645 1.00 10.00 C ATOM 328 CE2 PHE A 23 3.764 -19.803 -10.726 1.00 10.00 C ATOM 329 CZ PHE A 23 4.267 -18.505 -10.544 1.00 10.00 C ATOM 0 H PHE A 23 3.176 -21.245 -16.541 1.00 10.00 H new ATOM 0 HA PHE A 23 2.165 -19.199 -15.004 1.00 10.00 H new ATOM 0 HB2 PHE A 23 3.617 -21.242 -14.407 1.00 10.00 H new ATOM 0 HB3 PHE A 23 5.003 -20.315 -14.945 1.00 10.00 H new ATOM 0 HD1 PHE A 23 5.010 -17.747 -13.783 1.00 10.00 H new ATOM 0 HD2 PHE A 23 3.318 -21.360 -12.151 1.00 10.00 H new ATOM 0 HE1 PHE A 23 5.126 -16.783 -11.501 1.00 10.00 H new ATOM 0 HE2 PHE A 23 3.426 -20.375 -9.874 1.00 10.00 H new ATOM 0 HZ PHE A 23 4.302 -18.072 -9.555 1.00 10.00 H new ATOM 339 N THR A 24 4.972 -18.285 -16.525 1.00 10.00 N ATOM 340 CA THR A 24 5.803 -17.169 -16.984 1.00 10.00 C ATOM 341 C THR A 24 4.978 -16.173 -17.770 1.00 10.00 C ATOM 342 O THR A 24 4.894 -15.018 -17.397 1.00 10.00 O ATOM 343 CB THR A 24 6.982 -17.685 -17.826 1.00 10.00 C ATOM 344 OG1 THR A 24 8.096 -17.757 -16.978 1.00 10.00 O ATOM 345 CG2 THR A 24 7.367 -16.788 -19.008 1.00 10.00 C ATOM 0 H THR A 24 5.379 -19.194 -16.747 1.00 10.00 H new ATOM 0 HA THR A 24 6.205 -16.659 -16.108 1.00 10.00 H new ATOM 0 HB THR A 24 6.674 -18.643 -18.246 1.00 10.00 H new ATOM 0 HG1 THR A 24 8.870 -18.085 -17.482 1.00 10.00 H new ATOM 0 HG21 THR A 24 8.207 -17.232 -19.543 1.00 10.00 H new ATOM 0 HG22 THR A 24 6.517 -16.691 -19.683 1.00 10.00 H new ATOM 0 HG23 THR A 24 7.651 -15.802 -18.639 1.00 10.00 H new ATOM 353 N PHE A 25 4.339 -16.622 -18.850 1.00 10.00 N ATOM 354 CA PHE A 25 3.482 -15.781 -19.662 1.00 10.00 C ATOM 355 C PHE A 25 2.432 -15.102 -18.803 1.00 10.00 C ATOM 356 O PHE A 25 2.263 -13.898 -18.902 1.00 10.00 O ATOM 357 CB PHE A 25 2.811 -16.662 -20.708 1.00 10.00 C ATOM 358 CG PHE A 25 1.686 -15.971 -21.446 1.00 10.00 C ATOM 359 CD1 PHE A 25 1.972 -15.068 -22.483 1.00 10.00 C ATOM 360 CD2 PHE A 25 0.352 -16.190 -21.055 1.00 10.00 C ATOM 361 CE1 PHE A 25 0.923 -14.428 -23.167 1.00 10.00 C ATOM 362 CE2 PHE A 25 -0.692 -15.535 -21.727 1.00 10.00 C ATOM 363 CZ PHE A 25 -0.410 -14.674 -22.797 1.00 10.00 C ATOM 0 H PHE A 25 4.406 -17.584 -19.182 1.00 10.00 H new ATOM 0 HA PHE A 25 4.074 -15.003 -20.143 1.00 10.00 H new ATOM 0 HB2 PHE A 25 3.560 -16.991 -21.429 1.00 10.00 H new ATOM 0 HB3 PHE A 25 2.421 -17.556 -20.222 1.00 10.00 H new ATOM 0 HD1 PHE A 25 2.997 -14.865 -22.755 1.00 10.00 H new ATOM 0 HD2 PHE A 25 0.132 -16.862 -20.238 1.00 10.00 H new ATOM 0 HE1 PHE A 25 1.142 -13.748 -23.977 1.00 10.00 H new ATOM 0 HE2 PHE A 25 -1.715 -15.695 -21.419 1.00 10.00 H new ATOM 0 HZ PHE A 25 -1.217 -14.200 -23.336 1.00 10.00 H new ATOM 373 N CYS A 26 1.767 -15.873 -17.944 1.00 10.00 N ATOM 374 CA CYS A 26 0.809 -15.346 -17.017 1.00 10.00 C ATOM 375 C CYS A 26 1.419 -14.310 -16.099 1.00 10.00 C ATOM 376 O CYS A 26 0.764 -13.344 -15.791 1.00 10.00 O ATOM 377 CB CYS A 26 0.182 -16.473 -16.204 1.00 10.00 C ATOM 378 SG CYS A 26 -1.478 -16.756 -16.814 1.00 10.00 S ATOM 0 H CYS A 26 1.890 -16.884 -17.884 1.00 10.00 H new ATOM 0 HA CYS A 26 0.032 -14.849 -17.598 1.00 10.00 H new ATOM 0 HB2 CYS A 26 0.778 -17.381 -16.292 1.00 10.00 H new ATOM 0 HB3 CYS A 26 0.157 -16.209 -15.147 1.00 10.00 H new ATOM 383 N GLU A 27 2.659 -14.493 -15.677 1.00 10.00 N ATOM 384 CA GLU A 27 3.425 -13.573 -14.865 1.00 10.00 C ATOM 385 C GLU A 27 3.757 -12.308 -15.620 1.00 10.00 C ATOM 386 O GLU A 27 3.189 -11.286 -15.282 1.00 10.00 O ATOM 387 CB GLU A 27 4.720 -14.227 -14.378 1.00 10.00 C ATOM 388 CG GLU A 27 4.672 -14.460 -12.880 1.00 10.00 C ATOM 389 CD GLU A 27 6.070 -14.399 -12.224 1.00 10.00 C ATOM 390 OE1 GLU A 27 7.075 -14.509 -12.963 1.00 10.00 O ATOM 391 OE2 GLU A 27 6.105 -14.395 -10.974 1.00 10.00 O ATOM 0 H GLU A 27 3.184 -15.337 -15.907 1.00 10.00 H new ATOM 0 HA GLU A 27 2.805 -13.312 -14.007 1.00 10.00 H new ATOM 0 HB2 GLU A 27 4.871 -15.175 -14.894 1.00 10.00 H new ATOM 0 HB3 GLU A 27 5.570 -13.591 -14.625 1.00 10.00 H new ATOM 0 HG2 GLU A 27 4.026 -13.712 -12.420 1.00 10.00 H new ATOM 0 HG3 GLU A 27 4.224 -15.434 -12.682 1.00 10.00 H new ATOM 398 N MET A 28 4.593 -12.377 -16.661 1.00 10.00 N ATOM 399 CA MET A 28 4.972 -11.241 -17.498 1.00 10.00 C ATOM 400 C MET A 28 3.758 -10.433 -17.949 1.00 10.00 C ATOM 401 O MET A 28 3.860 -9.242 -18.228 1.00 10.00 O ATOM 402 CB MET A 28 5.701 -11.744 -18.759 1.00 10.00 C ATOM 403 CG MET A 28 7.090 -11.128 -18.900 1.00 10.00 C ATOM 404 SD MET A 28 8.386 -12.350 -18.588 1.00 10.00 S ATOM 405 CE MET A 28 9.819 -11.255 -18.528 1.00 10.00 C ATOM 0 H MET A 28 5.035 -13.250 -16.950 1.00 10.00 H new ATOM 0 HA MET A 28 5.619 -10.602 -16.897 1.00 10.00 H new ATOM 0 HB2 MET A 28 5.788 -12.830 -18.719 1.00 10.00 H new ATOM 0 HB3 MET A 28 5.107 -11.505 -19.641 1.00 10.00 H new ATOM 0 HG2 MET A 28 7.208 -10.718 -19.903 1.00 10.00 H new ATOM 0 HG3 MET A 28 7.194 -10.298 -18.202 1.00 10.00 H new ATOM 0 HE1 MET A 28 10.718 -11.842 -18.342 1.00 10.00 H new ATOM 0 HE2 MET A 28 9.918 -10.732 -19.479 1.00 10.00 H new ATOM 0 HE3 MET A 28 9.688 -10.528 -17.726 1.00 10.00 H new ATOM 415 N LYS A 29 2.609 -11.107 -18.074 1.00 10.00 N ATOM 416 CA LYS A 29 1.342 -10.484 -18.373 1.00 10.00 C ATOM 417 C LYS A 29 0.713 -9.873 -17.149 1.00 10.00 C ATOM 418 O LYS A 29 0.617 -8.664 -17.177 1.00 10.00 O ATOM 419 CB LYS A 29 0.401 -11.462 -19.059 1.00 10.00 C ATOM 420 CG LYS A 29 -0.561 -10.681 -19.948 1.00 10.00 C ATOM 421 CD LYS A 29 0.162 -10.266 -21.240 1.00 10.00 C ATOM 422 CE LYS A 29 -0.477 -9.003 -21.814 1.00 10.00 C ATOM 423 NZ LYS A 29 -0.214 -8.899 -23.267 1.00 10.00 N ATOM 0 H LYS A 29 2.547 -12.119 -17.966 1.00 10.00 H new ATOM 0 HA LYS A 29 1.536 -9.667 -19.068 1.00 10.00 H new ATOM 0 HB2 LYS A 29 0.969 -12.177 -19.655 1.00 10.00 H new ATOM 0 HB3 LYS A 29 -0.153 -12.036 -18.316 1.00 10.00 H new ATOM 0 HG2 LYS A 29 -1.432 -11.292 -20.185 1.00 10.00 H new ATOM 0 HG3 LYS A 29 -0.925 -9.798 -19.422 1.00 10.00 H new ATOM 0 HD2 LYS A 29 1.218 -10.088 -21.035 1.00 10.00 H new ATOM 0 HD3 LYS A 29 0.111 -11.073 -21.970 1.00 10.00 H new ATOM 0 HE2 LYS A 29 -1.552 -9.019 -21.634 1.00 10.00 H new ATOM 0 HE3 LYS A 29 -0.081 -8.125 -21.304 1.00 10.00 H new ATOM 0 HZ1 LYS A 29 -0.656 -8.034 -23.639 1.00 10.00 H new ATOM 0 HZ2 LYS A 29 0.812 -8.862 -23.432 1.00 10.00 H new ATOM 0 HZ3 LYS A 29 -0.613 -9.728 -23.752 1.00 10.00 H new ATOM 437 N CYS A 30 0.344 -10.650 -16.130 1.00 10.00 N ATOM 438 CA CYS A 30 -0.185 -10.191 -14.845 1.00 10.00 C ATOM 439 C CYS A 30 0.607 -9.013 -14.271 1.00 10.00 C ATOM 440 O CYS A 30 0.028 -8.162 -13.599 1.00 10.00 O ATOM 441 CB CYS A 30 -0.161 -11.338 -13.829 1.00 10.00 C ATOM 442 SG CYS A 30 -1.446 -12.573 -14.019 1.00 10.00 S ATOM 0 H CYS A 30 0.409 -11.667 -16.181 1.00 10.00 H new ATOM 0 HA CYS A 30 -1.206 -9.857 -15.027 1.00 10.00 H new ATOM 0 HB2 CYS A 30 0.807 -11.835 -13.893 1.00 10.00 H new ATOM 0 HB3 CYS A 30 -0.236 -10.914 -12.828 1.00 10.00 H new ATOM 0 HG CYS A 30 -2.522 -12.177 -13.407 1.00 10.00 H new ATOM 447 N ASP A 31 1.903 -8.957 -14.586 1.00 10.00 N ATOM 448 CA ASP A 31 2.811 -7.866 -14.270 1.00 10.00 C ATOM 449 C ASP A 31 2.299 -6.553 -14.850 1.00 10.00 C ATOM 450 O ASP A 31 1.944 -5.616 -14.144 1.00 10.00 O ATOM 451 CB ASP A 31 4.219 -8.171 -14.829 1.00 10.00 C ATOM 452 CG ASP A 31 5.328 -7.559 -13.979 1.00 10.00 C ATOM 453 OD1 ASP A 31 5.080 -6.522 -13.327 1.00 10.00 O ATOM 454 OD2 ASP A 31 6.409 -8.184 -13.961 1.00 10.00 O ATOM 0 H ASP A 31 2.365 -9.712 -15.094 1.00 10.00 H new ATOM 0 HA ASP A 31 2.867 -7.769 -13.186 1.00 10.00 H new ATOM 0 HB2 ASP A 31 4.360 -9.251 -14.882 1.00 10.00 H new ATOM 0 HB3 ASP A 31 4.293 -7.789 -15.847 1.00 10.00 H new ATOM 459 N THR A 32 2.212 -6.502 -16.178 1.00 10.00 N ATOM 460 CA THR A 32 1.705 -5.335 -16.887 1.00 10.00 C ATOM 461 C THR A 32 0.184 -5.208 -16.766 1.00 10.00 C ATOM 462 O THR A 32 -0.326 -4.096 -16.853 1.00 10.00 O ATOM 463 CB THR A 32 2.169 -5.393 -18.349 1.00 10.00 C ATOM 464 OG1 THR A 32 3.481 -4.894 -18.436 1.00 10.00 O ATOM 465 CG2 THR A 32 1.382 -4.505 -19.307 1.00 10.00 C ATOM 0 H THR A 32 2.491 -7.269 -16.790 1.00 10.00 H new ATOM 0 HA THR A 32 2.113 -4.435 -16.427 1.00 10.00 H new ATOM 0 HB THR A 32 2.046 -6.439 -18.631 1.00 10.00 H new ATOM 0 HG1 THR A 32 3.784 -4.930 -19.367 1.00 10.00 H new ATOM 0 HG21 THR A 32 1.782 -4.613 -20.315 1.00 10.00 H new ATOM 0 HG22 THR A 32 0.333 -4.801 -19.299 1.00 10.00 H new ATOM 0 HG23 THR A 32 1.467 -3.465 -18.992 1.00 10.00 H new ATOM 473 N ASP A 33 -0.537 -6.315 -16.577 1.00 10.00 N ATOM 474 CA ASP A 33 -1.986 -6.396 -16.427 1.00 10.00 C ATOM 475 C ASP A 33 -2.432 -5.486 -15.288 1.00 10.00 C ATOM 476 O ASP A 33 -3.039 -4.432 -15.490 1.00 10.00 O ATOM 477 CB ASP A 33 -2.421 -7.850 -16.143 1.00 10.00 C ATOM 478 CG ASP A 33 -3.797 -8.185 -16.700 1.00 10.00 C ATOM 479 OD1 ASP A 33 -4.701 -7.335 -16.559 1.00 10.00 O ATOM 480 OD2 ASP A 33 -3.891 -9.267 -17.324 1.00 10.00 O ATOM 0 H ASP A 33 -0.095 -7.233 -16.522 1.00 10.00 H new ATOM 0 HA ASP A 33 -2.456 -6.072 -17.356 1.00 10.00 H new ATOM 0 HB2 ASP A 33 -1.687 -8.532 -16.572 1.00 10.00 H new ATOM 0 HB3 ASP A 33 -2.422 -8.018 -15.066 1.00 10.00 H new ATOM 485 N CYS A 34 -2.016 -5.845 -14.070 1.00 10.00 N ATOM 486 CA CYS A 34 -2.283 -5.063 -12.879 1.00 10.00 C ATOM 487 C CYS A 34 -1.283 -3.909 -12.751 1.00 10.00 C ATOM 488 O CYS A 34 -0.750 -3.646 -11.681 1.00 10.00 O ATOM 489 CB CYS A 34 -2.286 -5.974 -11.644 1.00 10.00 C ATOM 490 SG CYS A 34 -3.838 -6.828 -11.264 1.00 10.00 S ATOM 0 H CYS A 34 -1.481 -6.695 -13.891 1.00 10.00 H new ATOM 0 HA CYS A 34 -3.272 -4.613 -12.958 1.00 10.00 H new ATOM 0 HB2 CYS A 34 -1.507 -6.726 -11.774 1.00 10.00 H new ATOM 0 HB3 CYS A 34 -2.008 -5.374 -10.778 1.00 10.00 H new