USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 246 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 25 SER OG : rot -150:sc= 0.181 USER MOD Set 1.2: A 28 THR OG1 : rot -178:sc= 1.11 USER MOD Set 2.1: A 13 ASN : amide:sc= -0.815 K(o=-0.82,f=-3.8!) USER MOD Set 2.2: A 15 GLN : amide:sc= 0 X(o=-0.82,f=-0.85) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 2 3.273 -1.366 -2.944 1.00 0.00 N ATOM 17 CA CYS A 2 3.902 -2.631 -3.305 1.00 0.00 C ATOM 18 C CYS A 2 5.233 -2.394 -4.013 1.00 0.00 C ATOM 19 O CYS A 2 5.683 -1.255 -4.148 1.00 0.00 O ATOM 20 CB CYS A 2 2.973 -3.449 -4.204 1.00 0.00 C ATOM 21 SG CYS A 2 2.213 -2.492 -5.555 1.00 0.00 S ATOM 0 HA CYS A 2 4.092 -3.188 -2.388 1.00 0.00 H new ATOM 0 HB2 CYS A 2 3.537 -4.278 -4.633 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.183 -3.884 -3.592 1.00 0.00 H new ATOM 26 N LEU A 3 5.859 -3.476 -4.462 1.00 0.00 N ATOM 27 CA LEU A 3 7.139 -3.386 -5.156 1.00 0.00 C ATOM 28 C LEU A 3 6.947 -2.914 -6.594 1.00 0.00 C ATOM 29 O LEU A 3 5.821 -2.827 -7.083 1.00 0.00 O ATOM 30 CB LEU A 3 7.845 -4.744 -5.143 1.00 0.00 C ATOM 31 CG LEU A 3 8.728 -5.029 -3.928 1.00 0.00 C ATOM 32 CD1 LEU A 3 8.167 -4.347 -2.689 1.00 0.00 C ATOM 33 CD2 LEU A 3 8.855 -6.529 -3.702 1.00 0.00 C ATOM 0 H LEU A 3 5.501 -4.426 -4.358 1.00 0.00 H new ATOM 0 HA LEU A 3 7.757 -2.656 -4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 3 7.088 -5.525 -5.208 1.00 0.00 H new ATOM 0 HB3 LEU A 3 8.460 -4.820 -6.040 1.00 0.00 H new ATOM 0 HG LEU A 3 9.722 -4.625 -4.122 1.00 0.00 H new ATOM 0 HD11 LEU A 3 8.808 -4.561 -1.834 1.00 0.00 H new ATOM 0 HD12 LEU A 3 8.128 -3.270 -2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.162 -4.721 -2.491 1.00 0.00 H new ATOM 0 HD21 LEU A 3 9.487 -6.714 -2.833 1.00 0.00 H new ATOM 0 HD22 LEU A 3 7.867 -6.956 -3.530 1.00 0.00 H new ATOM 0 HD23 LEU A 3 9.302 -6.993 -4.581 1.00 0.00 H new ATOM 45 N GLU A 4 8.054 -2.613 -7.266 1.00 0.00 N ATOM 46 CA GLU A 4 8.006 -2.152 -8.648 1.00 0.00 C ATOM 47 C GLU A 4 8.795 -3.086 -9.561 1.00 0.00 C ATOM 48 O GLU A 4 9.373 -4.074 -9.106 1.00 0.00 O ATOM 49 CB GLU A 4 8.561 -0.729 -8.754 1.00 0.00 C ATOM 50 CG GLU A 4 7.484 0.338 -8.852 1.00 0.00 C ATOM 51 CD GLU A 4 7.942 1.680 -8.316 1.00 0.00 C ATOM 52 OE1 GLU A 4 8.602 1.700 -7.256 1.00 0.00 O ATOM 53 OE2 GLU A 4 7.640 2.710 -8.954 1.00 0.00 O ATOM 0 H GLU A 4 8.994 -2.680 -6.876 1.00 0.00 H new ATOM 0 HA GLU A 4 6.964 -2.153 -8.968 1.00 0.00 H new ATOM 0 HB2 GLU A 4 9.184 -0.525 -7.883 1.00 0.00 H new ATOM 0 HB3 GLU A 4 9.206 -0.664 -9.630 1.00 0.00 H new ATOM 0 HG2 GLU A 4 7.183 0.451 -9.894 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.603 0.012 -8.299 1.00 0.00 H new ATOM 60 N ILE A 5 8.814 -2.767 -10.851 1.00 0.00 N ATOM 61 CA ILE A 5 9.531 -3.576 -11.827 1.00 0.00 C ATOM 62 C ILE A 5 11.037 -3.512 -11.595 1.00 0.00 C ATOM 63 O ILE A 5 11.578 -2.463 -11.245 1.00 0.00 O ATOM 64 CB ILE A 5 9.226 -3.123 -13.267 1.00 0.00 C ATOM 65 CG1 ILE A 5 7.867 -3.662 -13.717 1.00 0.00 C ATOM 66 CG2 ILE A 5 10.325 -3.586 -14.212 1.00 0.00 C ATOM 67 CD1 ILE A 5 7.833 -5.167 -13.868 1.00 0.00 C ATOM 0 H ILE A 5 8.341 -1.953 -11.244 1.00 0.00 H new ATOM 0 HA ILE A 5 9.189 -4.603 -11.697 1.00 0.00 H new ATOM 0 HB ILE A 5 9.189 -2.034 -13.290 1.00 0.00 H new ATOM 0 HG12 ILE A 5 7.108 -3.360 -12.995 1.00 0.00 H new ATOM 0 HG13 ILE A 5 7.601 -3.203 -14.669 1.00 0.00 H new ATOM 0 HG21 ILE A 5 10.095 -3.258 -15.226 1.00 0.00 H new ATOM 0 HG22 ILE A 5 11.278 -3.158 -13.900 1.00 0.00 H new ATOM 0 HG23 ILE A 5 10.391 -4.674 -14.189 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.839 -5.478 -14.189 1.00 0.00 H new ATOM 0 HD12 ILE A 5 8.568 -5.475 -14.612 1.00 0.00 H new ATOM 0 HD13 ILE A 5 8.068 -5.634 -12.912 1.00 0.00 H new ATOM 79 N PHE A 6 11.709 -4.641 -11.793 1.00 0.00 N ATOM 80 CA PHE A 6 13.154 -4.714 -11.605 1.00 0.00 C ATOM 81 C PHE A 6 13.517 -4.598 -10.128 1.00 0.00 C ATOM 82 O PHE A 6 14.638 -4.228 -9.779 1.00 0.00 O ATOM 83 CB PHE A 6 13.849 -3.607 -12.401 1.00 0.00 C ATOM 84 CG PHE A 6 15.237 -3.970 -12.846 1.00 0.00 C ATOM 85 CD1 PHE A 6 15.437 -4.949 -13.806 1.00 0.00 C ATOM 86 CD2 PHE A 6 16.341 -3.331 -12.305 1.00 0.00 C ATOM 87 CE1 PHE A 6 16.713 -5.285 -14.216 1.00 0.00 C ATOM 88 CE2 PHE A 6 17.620 -3.663 -12.712 1.00 0.00 C ATOM 89 CZ PHE A 6 17.806 -4.640 -13.670 1.00 0.00 C ATOM 0 H PHE A 6 11.277 -5.518 -12.084 1.00 0.00 H new ATOM 0 HA PHE A 6 13.494 -5.683 -11.969 1.00 0.00 H new ATOM 0 HB2 PHE A 6 13.246 -3.367 -13.277 1.00 0.00 H new ATOM 0 HB3 PHE A 6 13.896 -2.706 -11.790 1.00 0.00 H new ATOM 0 HD1 PHE A 6 14.586 -5.455 -14.238 1.00 0.00 H new ATOM 0 HD2 PHE A 6 16.201 -2.565 -11.557 1.00 0.00 H new ATOM 0 HE1 PHE A 6 16.856 -6.052 -14.963 1.00 0.00 H new ATOM 0 HE2 PHE A 6 18.472 -3.159 -12.281 1.00 0.00 H new ATOM 0 HZ PHE A 6 18.804 -4.899 -13.992 1.00 0.00 H new ATOM 99 N LYS A 7 12.560 -4.917 -9.263 1.00 0.00 N ATOM 100 CA LYS A 7 12.777 -4.851 -7.822 1.00 0.00 C ATOM 101 C LYS A 7 13.059 -6.236 -7.250 1.00 0.00 C ATOM 102 O LYS A 7 12.387 -7.208 -7.593 1.00 0.00 O ATOM 103 CB LYS A 7 11.556 -4.240 -7.130 1.00 0.00 C ATOM 104 CG LYS A 7 11.870 -3.618 -5.780 1.00 0.00 C ATOM 105 CD LYS A 7 12.663 -2.330 -5.930 1.00 0.00 C ATOM 106 CE LYS A 7 11.746 -1.128 -6.094 1.00 0.00 C ATOM 107 NZ LYS A 7 11.386 -0.522 -4.782 1.00 0.00 N ATOM 0 H LYS A 7 11.626 -5.224 -9.535 1.00 0.00 H new ATOM 0 HA LYS A 7 13.646 -4.219 -7.639 1.00 0.00 H new ATOM 0 HB2 LYS A 7 11.124 -3.479 -7.780 1.00 0.00 H new ATOM 0 HB3 LYS A 7 10.799 -5.013 -6.997 1.00 0.00 H new ATOM 0 HG2 LYS A 7 10.941 -3.414 -5.247 1.00 0.00 H new ATOM 0 HG3 LYS A 7 12.436 -4.326 -5.175 1.00 0.00 H new ATOM 0 HD2 LYS A 7 13.298 -2.188 -5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 7 13.323 -2.406 -6.794 1.00 0.00 H new ATOM 0 HE2 LYS A 7 12.236 -0.380 -6.717 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.838 -1.432 -6.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.760 0.294 -4.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.896 -1.228 -4.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 12.250 -0.208 -4.296 1.00 0.00 H new ATOM 121 N ALA A 8 14.056 -6.318 -6.375 1.00 0.00 N ATOM 122 CA ALA A 8 14.424 -7.584 -5.753 1.00 0.00 C ATOM 123 C ALA A 8 13.206 -8.272 -5.147 1.00 0.00 C ATOM 124 O ALA A 8 12.711 -7.869 -4.094 1.00 0.00 O ATOM 125 CB ALA A 8 15.489 -7.359 -4.689 1.00 0.00 C ATOM 0 H ALA A 8 14.623 -5.523 -6.081 1.00 0.00 H new ATOM 0 HA ALA A 8 14.830 -8.236 -6.526 1.00 0.00 H new ATOM 0 HB1 ALA A 8 15.755 -8.313 -4.233 1.00 0.00 H new ATOM 0 HB2 ALA A 8 16.374 -6.917 -5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.102 -6.686 -3.924 1.00 0.00 H new ATOM 131 N CYS A 9 12.726 -9.314 -5.819 1.00 0.00 N ATOM 132 CA CYS A 9 11.564 -10.058 -5.348 1.00 0.00 C ATOM 133 C CYS A 9 11.977 -11.421 -4.800 1.00 0.00 C ATOM 134 O CYS A 9 12.866 -12.076 -5.343 1.00 0.00 O ATOM 135 CB CYS A 9 10.553 -10.237 -6.482 1.00 0.00 C ATOM 136 SG CYS A 9 11.094 -11.387 -7.787 1.00 0.00 S ATOM 0 H CYS A 9 13.124 -9.662 -6.691 1.00 0.00 H new ATOM 0 HA CYS A 9 11.100 -9.488 -4.543 1.00 0.00 H new ATOM 0 HB2 CYS A 9 9.613 -10.596 -6.063 1.00 0.00 H new ATOM 0 HB3 CYS A 9 10.351 -9.264 -6.931 1.00 0.00 H new ATOM 141 N ASN A 10 11.325 -11.842 -3.721 1.00 0.00 N ATOM 142 CA ASN A 10 11.625 -13.127 -3.100 1.00 0.00 C ATOM 143 C ASN A 10 10.345 -13.910 -2.825 1.00 0.00 C ATOM 144 O ASN A 10 9.246 -13.356 -2.780 1.00 0.00 O ATOM 145 CB ASN A 10 12.397 -12.918 -1.796 1.00 0.00 C ATOM 146 CG ASN A 10 13.899 -12.899 -2.010 1.00 0.00 C ATOM 147 OD1 ASN A 10 14.392 -12.312 -2.973 1.00 0.00 O ATOM 148 ND2 ASN A 10 14.633 -13.544 -1.110 1.00 0.00 N ATOM 0 H ASN A 10 10.586 -11.312 -3.259 1.00 0.00 H new ATOM 0 HA ASN A 10 12.241 -13.702 -3.792 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.086 -11.978 -1.339 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.143 -13.713 -1.095 1.00 0.00 H new ATOM 0 HD21 ASN A 10 15.649 -13.566 -1.202 1.00 0.00 H new ATOM 0 HD22 ASN A 10 14.181 -14.017 -0.327 1.00 0.00 H new ATOM 155 N PRO A 11 10.487 -15.230 -2.638 1.00 0.00 N ATOM 156 CA PRO A 11 9.354 -16.118 -2.363 1.00 0.00 C ATOM 157 C PRO A 11 8.758 -15.887 -0.979 1.00 0.00 C ATOM 158 O PRO A 11 7.641 -16.320 -0.693 1.00 0.00 O ATOM 159 CB PRO A 11 9.969 -17.517 -2.454 1.00 0.00 C ATOM 160 CG PRO A 11 11.412 -17.317 -2.142 1.00 0.00 C ATOM 161 CD PRO A 11 11.767 -15.958 -2.678 1.00 0.00 C ATOM 0 HA PRO A 11 8.530 -15.954 -3.057 1.00 0.00 H new ATOM 0 HB2 PRO A 11 9.502 -18.202 -1.746 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.834 -17.945 -3.447 1.00 0.00 H new ATOM 0 HG2 PRO A 11 11.590 -17.372 -1.068 1.00 0.00 H new ATOM 0 HG3 PRO A 11 12.023 -18.091 -2.606 1.00 0.00 H new ATOM 0 HD2 PRO A 11 12.526 -15.470 -2.066 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.164 -16.017 -3.691 1.00 0.00 H new ATOM 169 N SER A 12 9.509 -15.201 -0.124 1.00 0.00 N ATOM 170 CA SER A 12 9.055 -14.915 1.233 1.00 0.00 C ATOM 171 C SER A 12 8.560 -13.477 1.347 1.00 0.00 C ATOM 172 O SER A 12 7.697 -13.170 2.169 1.00 0.00 O ATOM 173 CB SER A 12 10.187 -15.158 2.233 1.00 0.00 C ATOM 174 OG SER A 12 10.101 -16.456 2.795 1.00 0.00 O ATOM 0 H SER A 12 10.434 -14.833 -0.346 1.00 0.00 H new ATOM 0 HA SER A 12 8.227 -15.585 1.463 1.00 0.00 H new ATOM 0 HB2 SER A 12 11.149 -15.037 1.735 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.143 -14.411 3.026 1.00 0.00 H new ATOM 0 HG SER A 12 10.836 -16.587 3.429 1.00 0.00 H new ATOM 180 N ASN A 13 9.113 -12.599 0.517 1.00 0.00 N ATOM 181 CA ASN A 13 8.729 -11.192 0.525 1.00 0.00 C ATOM 182 C ASN A 13 8.093 -10.794 -0.803 1.00 0.00 C ATOM 183 O ASN A 13 8.559 -9.874 -1.475 1.00 0.00 O ATOM 184 CB ASN A 13 9.948 -10.310 0.805 1.00 0.00 C ATOM 185 CG ASN A 13 9.572 -8.995 1.459 1.00 0.00 C ATOM 186 OD1 ASN A 13 8.419 -8.783 1.837 1.00 0.00 O ATOM 187 ND2 ASN A 13 10.546 -8.103 1.597 1.00 0.00 N ATOM 0 H ASN A 13 9.829 -12.837 -0.170 1.00 0.00 H new ATOM 0 HA ASN A 13 7.994 -11.046 1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 13 10.642 -10.848 1.451 1.00 0.00 H new ATOM 0 HB3 ASN A 13 10.472 -10.111 -0.130 1.00 0.00 H new ATOM 0 HD21 ASN A 13 10.353 -7.200 2.031 1.00 0.00 H new ATOM 0 HD22 ASN A 13 11.487 -8.321 1.269 1.00 0.00 H new ATOM 194 N ASP A 14 7.027 -11.493 -1.175 1.00 0.00 N ATOM 195 CA ASP A 14 6.325 -11.213 -2.423 1.00 0.00 C ATOM 196 C ASP A 14 5.448 -9.972 -2.286 1.00 0.00 C ATOM 197 O ASP A 14 4.228 -10.045 -2.429 1.00 0.00 O ATOM 198 CB ASP A 14 5.472 -12.413 -2.834 1.00 0.00 C ATOM 199 CG ASP A 14 4.519 -12.849 -1.739 1.00 0.00 C ATOM 200 OD1 ASP A 14 4.951 -13.600 -0.840 1.00 0.00 O ATOM 201 OD2 ASP A 14 3.340 -12.439 -1.780 1.00 0.00 O ATOM 0 H ASP A 14 6.629 -12.258 -0.630 1.00 0.00 H new ATOM 0 HA ASP A 14 7.070 -11.026 -3.196 1.00 0.00 H new ATOM 0 HB2 ASP A 14 4.902 -12.161 -3.728 1.00 0.00 H new ATOM 0 HB3 ASP A 14 6.124 -13.246 -3.096 1.00 0.00 H new ATOM 206 N GLN A 15 6.078 -8.836 -2.007 1.00 0.00 N ATOM 207 CA GLN A 15 5.354 -7.580 -1.849 1.00 0.00 C ATOM 208 C GLN A 15 4.841 -7.075 -3.193 1.00 0.00 C ATOM 209 O GLN A 15 3.967 -6.209 -3.250 1.00 0.00 O ATOM 210 CB GLN A 15 6.254 -6.525 -1.203 1.00 0.00 C ATOM 211 CG GLN A 15 6.364 -6.660 0.307 1.00 0.00 C ATOM 212 CD GLN A 15 6.834 -5.383 0.974 1.00 0.00 C ATOM 213 OE1 GLN A 15 6.201 -4.334 0.850 1.00 0.00 O ATOM 214 NE2 GLN A 15 7.950 -5.465 1.689 1.00 0.00 N ATOM 0 H GLN A 15 7.088 -8.759 -1.886 1.00 0.00 H new ATOM 0 HA GLN A 15 4.498 -7.763 -1.200 1.00 0.00 H new ATOM 0 HB2 GLN A 15 7.251 -6.594 -1.639 1.00 0.00 H new ATOM 0 HB3 GLN A 15 5.868 -5.534 -1.444 1.00 0.00 H new ATOM 0 HG2 GLN A 15 5.393 -6.942 0.714 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.057 -7.467 0.546 1.00 0.00 H new ATOM 0 HE21 GLN A 15 8.443 -6.355 1.765 1.00 0.00 H new ATOM 0 HE22 GLN A 15 8.314 -4.638 2.162 1.00 0.00 H new ATOM 223 N CYS A 16 5.390 -7.620 -4.273 1.00 0.00 N ATOM 224 CA CYS A 16 4.990 -7.224 -5.618 1.00 0.00 C ATOM 225 C CYS A 16 3.473 -7.289 -5.775 1.00 0.00 C ATOM 226 O CYS A 16 2.838 -8.268 -5.380 1.00 0.00 O ATOM 227 CB CYS A 16 5.660 -8.124 -6.658 1.00 0.00 C ATOM 228 SG CYS A 16 7.276 -7.514 -7.237 1.00 0.00 S ATOM 0 H CYS A 16 6.114 -8.338 -4.243 1.00 0.00 H new ATOM 0 HA CYS A 16 5.311 -6.195 -5.777 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.790 -9.119 -6.232 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.995 -8.229 -7.515 1.00 0.00 H new ATOM 233 N CYS A 17 2.898 -6.241 -6.355 1.00 0.00 N ATOM 234 CA CYS A 17 1.457 -6.177 -6.565 1.00 0.00 C ATOM 235 C CYS A 17 0.995 -7.285 -7.507 1.00 0.00 C ATOM 236 O CYS A 17 0.996 -7.120 -8.727 1.00 0.00 O ATOM 237 CB CYS A 17 1.063 -4.813 -7.133 1.00 0.00 C ATOM 238 SG CYS A 17 0.491 -3.621 -5.879 1.00 0.00 S ATOM 0 H CYS A 17 3.409 -5.423 -6.688 1.00 0.00 H new ATOM 0 HA CYS A 17 0.968 -6.316 -5.601 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.919 -4.389 -7.658 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.274 -4.953 -7.872 1.00 0.00 H new ATOM 243 N LYS A 18 0.601 -8.417 -6.932 1.00 0.00 N ATOM 244 CA LYS A 18 0.135 -9.553 -7.717 1.00 0.00 C ATOM 245 C LYS A 18 -1.331 -9.381 -8.105 1.00 0.00 C ATOM 246 O LYS A 18 -1.919 -10.252 -8.747 1.00 0.00 O ATOM 247 CB LYS A 18 0.316 -10.852 -6.930 1.00 0.00 C ATOM 248 CG LYS A 18 0.726 -12.034 -7.792 1.00 0.00 C ATOM 249 CD LYS A 18 -0.467 -12.906 -8.147 1.00 0.00 C ATOM 250 CE LYS A 18 -0.058 -14.358 -8.338 1.00 0.00 C ATOM 251 NZ LYS A 18 0.023 -15.087 -7.042 1.00 0.00 N ATOM 0 H LYS A 18 0.595 -8.571 -5.924 1.00 0.00 H new ATOM 0 HA LYS A 18 0.731 -9.602 -8.628 1.00 0.00 H new ATOM 0 HB2 LYS A 18 1.070 -10.697 -6.158 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -0.617 -11.091 -6.420 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.198 -11.673 -8.705 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.469 -12.631 -7.263 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.216 -12.839 -7.358 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.932 -12.535 -9.060 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.777 -14.855 -8.990 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.909 -14.400 -8.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.305 -16.073 -7.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.727 -14.628 -6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -0.906 -15.069 -6.575 1.00 0.00 H new ATOM 265 N SER A 19 -1.914 -8.253 -7.713 1.00 0.00 N ATOM 266 CA SER A 19 -3.311 -7.969 -8.018 1.00 0.00 C ATOM 267 C SER A 19 -3.425 -7.017 -9.205 1.00 0.00 C ATOM 268 O SER A 19 -4.517 -6.778 -9.721 1.00 0.00 O ATOM 269 CB SER A 19 -4.009 -7.367 -6.797 1.00 0.00 C ATOM 270 OG SER A 19 -5.379 -7.728 -6.764 1.00 0.00 O ATOM 0 H SER A 19 -1.441 -7.521 -7.184 1.00 0.00 H new ATOM 0 HA SER A 19 -3.799 -8.908 -8.280 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.517 -7.710 -5.887 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.916 -6.281 -6.819 1.00 0.00 H new ATOM 0 HG SER A 19 -5.803 -7.332 -5.974 1.00 0.00 H new ATOM 276 N SER A 20 -2.289 -6.475 -9.632 1.00 0.00 N ATOM 277 CA SER A 20 -2.261 -5.545 -10.755 1.00 0.00 C ATOM 278 C SER A 20 -1.650 -6.202 -11.989 1.00 0.00 C ATOM 279 O SER A 20 -2.363 -6.696 -12.862 1.00 0.00 O ATOM 280 CB SER A 20 -1.467 -4.290 -10.385 1.00 0.00 C ATOM 281 OG SER A 20 -2.305 -3.314 -9.790 1.00 0.00 O ATOM 0 H SER A 20 -1.376 -6.664 -9.218 1.00 0.00 H new ATOM 0 HA SER A 20 -3.288 -5.262 -10.987 1.00 0.00 H new ATOM 0 HB2 SER A 20 -0.664 -4.553 -9.696 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.998 -3.876 -11.278 1.00 0.00 H new ATOM 0 HG SER A 20 -1.774 -2.523 -9.561 1.00 0.00 H new ATOM 287 N LYS A 21 -0.323 -6.203 -12.054 1.00 0.00 N ATOM 288 CA LYS A 21 0.388 -6.800 -13.179 1.00 0.00 C ATOM 289 C LYS A 21 1.835 -7.107 -12.808 1.00 0.00 C ATOM 290 O LYS A 21 2.694 -7.249 -13.680 1.00 0.00 O ATOM 291 CB LYS A 21 0.348 -5.863 -14.389 1.00 0.00 C ATOM 292 CG LYS A 21 0.022 -4.423 -14.032 1.00 0.00 C ATOM 293 CD LYS A 21 1.116 -3.798 -13.182 1.00 0.00 C ATOM 294 CE LYS A 21 0.970 -2.286 -13.109 1.00 0.00 C ATOM 295 NZ LYS A 21 1.686 -1.606 -14.223 1.00 0.00 N ATOM 0 H LYS A 21 0.282 -5.797 -11.341 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.109 -7.736 -13.435 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.313 -5.894 -14.894 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.394 -6.230 -15.098 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.108 -3.841 -14.945 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.925 -4.386 -13.493 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.081 -4.217 -12.176 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.091 -4.051 -13.599 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -0.087 -2.021 -13.141 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.359 -1.929 -12.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.563 -0.577 -14.138 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.699 -1.838 -14.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.298 -1.927 -15.133 1.00 0.00 H new ATOM 309 N LEU A 22 2.099 -7.208 -11.510 1.00 0.00 N ATOM 310 CA LEU A 22 3.443 -7.500 -11.023 1.00 0.00 C ATOM 311 C LEU A 22 3.568 -8.964 -10.613 1.00 0.00 C ATOM 312 O LEU A 22 2.723 -9.491 -9.890 1.00 0.00 O ATOM 313 CB LEU A 22 3.785 -6.595 -9.838 1.00 0.00 C ATOM 314 CG LEU A 22 3.425 -5.118 -9.995 1.00 0.00 C ATOM 315 CD1 LEU A 22 4.151 -4.278 -8.956 1.00 0.00 C ATOM 316 CD2 LEU A 22 3.756 -4.635 -11.400 1.00 0.00 C ATOM 0 H LEU A 22 1.400 -7.092 -10.776 1.00 0.00 H new ATOM 0 HA LEU A 22 4.146 -7.308 -11.833 1.00 0.00 H new ATOM 0 HB2 LEU A 22 3.277 -6.980 -8.954 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.856 -6.669 -9.647 1.00 0.00 H new ATOM 0 HG LEU A 22 2.352 -5.007 -9.837 1.00 0.00 H new ATOM 0 HD11 LEU A 22 3.882 -3.229 -9.083 1.00 0.00 H new ATOM 0 HD12 LEU A 22 3.865 -4.607 -7.957 1.00 0.00 H new ATOM 0 HD13 LEU A 22 5.227 -4.394 -9.082 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.493 -3.581 -11.494 1.00 0.00 H new ATOM 0 HD22 LEU A 22 4.823 -4.761 -11.586 1.00 0.00 H new ATOM 0 HD23 LEU A 22 3.190 -5.216 -12.127 1.00 0.00 H new ATOM 328 N VAL A 23 4.630 -9.615 -11.079 1.00 0.00 N ATOM 329 CA VAL A 23 4.868 -11.017 -10.758 1.00 0.00 C ATOM 330 C VAL A 23 6.361 -11.318 -10.683 1.00 0.00 C ATOM 331 O VAL A 23 7.105 -11.063 -11.631 1.00 0.00 O ATOM 332 CB VAL A 23 4.219 -11.949 -11.799 1.00 0.00 C ATOM 333 CG1 VAL A 23 4.501 -13.405 -11.462 1.00 0.00 C ATOM 334 CG2 VAL A 23 2.722 -11.692 -11.883 1.00 0.00 C ATOM 0 H VAL A 23 5.338 -9.194 -11.680 1.00 0.00 H new ATOM 0 HA VAL A 23 4.414 -11.200 -9.784 1.00 0.00 H new ATOM 0 HB VAL A 23 4.656 -11.736 -12.775 1.00 0.00 H new ATOM 0 HG11 VAL A 23 4.035 -14.048 -12.208 1.00 0.00 H new ATOM 0 HG12 VAL A 23 5.578 -13.576 -11.458 1.00 0.00 H new ATOM 0 HG13 VAL A 23 4.093 -13.636 -10.478 1.00 0.00 H new ATOM 0 HG21 VAL A 23 2.279 -12.359 -12.623 1.00 0.00 H new ATOM 0 HG22 VAL A 23 2.266 -11.876 -10.910 1.00 0.00 H new ATOM 0 HG23 VAL A 23 2.546 -10.657 -12.176 1.00 0.00 H new ATOM 344 N CYS A 24 6.793 -11.862 -9.551 1.00 0.00 N ATOM 345 CA CYS A 24 8.197 -12.198 -9.351 1.00 0.00 C ATOM 346 C CYS A 24 8.706 -13.099 -10.472 1.00 0.00 C ATOM 347 O CYS A 24 8.322 -14.265 -10.568 1.00 0.00 O ATOM 348 CB CYS A 24 8.390 -12.889 -7.999 1.00 0.00 C ATOM 349 SG CYS A 24 10.134 -13.126 -7.527 1.00 0.00 S ATOM 0 H CYS A 24 6.190 -12.080 -8.757 1.00 0.00 H new ATOM 0 HA CYS A 24 8.772 -11.272 -9.364 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.893 -12.300 -7.228 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.897 -13.861 -8.026 1.00 0.00 H new ATOM 354 N SER A 25 9.572 -12.551 -11.318 1.00 0.00 N ATOM 355 CA SER A 25 10.131 -13.303 -12.435 1.00 0.00 C ATOM 356 C SER A 25 10.686 -14.644 -11.963 1.00 0.00 C ATOM 357 O SER A 25 11.370 -14.720 -10.942 1.00 0.00 O ATOM 358 CB SER A 25 11.234 -12.495 -13.121 1.00 0.00 C ATOM 359 OG SER A 25 11.515 -13.008 -14.412 1.00 0.00 O ATOM 0 H SER A 25 9.902 -11.588 -11.251 1.00 0.00 H new ATOM 0 HA SER A 25 9.331 -13.492 -13.151 1.00 0.00 H new ATOM 0 HB2 SER A 25 10.929 -11.451 -13.199 1.00 0.00 H new ATOM 0 HB3 SER A 25 12.138 -12.518 -12.512 1.00 0.00 H new ATOM 0 HG SER A 25 12.455 -12.840 -14.633 1.00 0.00 H new ATOM 365 N ARG A 26 10.387 -15.698 -12.714 1.00 0.00 N ATOM 366 CA ARG A 26 10.854 -17.037 -12.374 1.00 0.00 C ATOM 367 C ARG A 26 12.306 -17.231 -12.802 1.00 0.00 C ATOM 368 O ARG A 26 13.125 -17.750 -12.043 1.00 0.00 O ATOM 369 CB ARG A 26 9.969 -18.093 -13.038 1.00 0.00 C ATOM 370 CG ARG A 26 10.455 -19.517 -12.822 1.00 0.00 C ATOM 371 CD ARG A 26 10.385 -19.914 -11.356 1.00 0.00 C ATOM 372 NE ARG A 26 9.038 -20.318 -10.962 1.00 0.00 N ATOM 373 CZ ARG A 26 8.656 -20.466 -9.698 1.00 0.00 C ATOM 374 NH1 ARG A 26 9.514 -20.245 -8.712 1.00 0.00 N ATOM 375 NH2 ARG A 26 7.412 -20.836 -9.420 1.00 0.00 N ATOM 0 H ARG A 26 9.823 -15.651 -13.563 1.00 0.00 H new ATOM 0 HA ARG A 26 10.794 -17.152 -11.292 1.00 0.00 H new ATOM 0 HB2 ARG A 26 8.955 -18.001 -12.650 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.920 -17.893 -14.108 1.00 0.00 H new ATOM 0 HG2 ARG A 26 9.850 -20.203 -13.415 1.00 0.00 H new ATOM 0 HG3 ARG A 26 11.482 -19.610 -13.176 1.00 0.00 H new ATOM 0 HD2 ARG A 26 11.079 -20.734 -11.169 1.00 0.00 H new ATOM 0 HD3 ARG A 26 10.708 -19.076 -10.738 1.00 0.00 H new ATOM 0 HE ARG A 26 8.353 -20.496 -11.697 1.00 0.00 H new ATOM 0 HH11 ARG A 26 10.471 -19.960 -8.923 1.00 0.00 H new ATOM 0 HH12 ARG A 26 9.218 -20.359 -7.743 1.00 0.00 H new ATOM 0 HH21 ARG A 26 6.750 -21.007 -10.177 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.118 -20.950 -8.450 1.00 0.00 H new ATOM 389 N LYS A 27 12.618 -16.812 -14.023 1.00 0.00 N ATOM 390 CA LYS A 27 13.970 -16.939 -14.554 1.00 0.00 C ATOM 391 C LYS A 27 14.936 -16.026 -13.805 1.00 0.00 C ATOM 392 O LYS A 27 15.956 -16.478 -13.282 1.00 0.00 O ATOM 393 CB LYS A 27 13.988 -16.602 -16.047 1.00 0.00 C ATOM 394 CG LYS A 27 13.166 -17.557 -16.895 1.00 0.00 C ATOM 395 CD LYS A 27 13.985 -18.759 -17.335 1.00 0.00 C ATOM 396 CE LYS A 27 14.902 -18.413 -18.498 1.00 0.00 C ATOM 397 NZ LYS A 27 15.308 -19.624 -19.263 1.00 0.00 N ATOM 0 H LYS A 27 11.952 -16.381 -14.664 1.00 0.00 H new ATOM 0 HA LYS A 27 14.292 -17.971 -14.417 1.00 0.00 H new ATOM 0 HB2 LYS A 27 13.611 -15.589 -16.187 1.00 0.00 H new ATOM 0 HB3 LYS A 27 15.019 -16.611 -16.401 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.299 -17.895 -16.327 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.788 -17.032 -17.772 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.580 -19.122 -16.497 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.317 -19.569 -17.626 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.395 -17.715 -19.165 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.791 -17.906 -18.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.932 -19.346 -20.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 15.814 -20.279 -18.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.462 -20.094 -19.644 1.00 0.00 H new ATOM 411 N THR A 28 14.609 -14.738 -13.755 1.00 0.00 N ATOM 412 CA THR A 28 15.447 -13.763 -13.070 1.00 0.00 C ATOM 413 C THR A 28 15.062 -13.643 -11.600 1.00 0.00 C ATOM 414 O THR A 28 14.095 -14.258 -11.150 1.00 0.00 O ATOM 415 CB THR A 28 15.348 -12.375 -13.730 1.00 0.00 C ATOM 416 OG1 THR A 28 14.033 -11.838 -13.546 1.00 0.00 O ATOM 417 CG2 THR A 28 15.664 -12.458 -15.216 1.00 0.00 C ATOM 0 H THR A 28 13.769 -14.347 -14.181 1.00 0.00 H new ATOM 0 HA THR A 28 16.474 -14.121 -13.146 1.00 0.00 H new ATOM 0 HB THR A 28 16.078 -11.719 -13.256 1.00 0.00 H new ATOM 0 HG1 THR A 28 13.971 -10.966 -13.989 1.00 0.00 H new ATOM 0 HG21 THR A 28 15.588 -11.466 -15.660 1.00 0.00 H new ATOM 0 HG22 THR A 28 16.676 -12.840 -15.352 1.00 0.00 H new ATOM 0 HG23 THR A 28 14.955 -13.129 -15.702 1.00 0.00 H new ATOM 425 N ARG A 29 15.823 -12.847 -10.857 1.00 0.00 N ATOM 426 CA ARG A 29 15.561 -12.647 -9.437 1.00 0.00 C ATOM 427 C ARG A 29 14.801 -11.344 -9.202 1.00 0.00 C ATOM 428 O ARG A 29 14.404 -11.040 -8.077 1.00 0.00 O ATOM 429 CB ARG A 29 16.873 -12.632 -8.651 1.00 0.00 C ATOM 430 CG ARG A 29 17.462 -14.014 -8.423 1.00 0.00 C ATOM 431 CD ARG A 29 18.766 -13.943 -7.644 1.00 0.00 C ATOM 432 NE ARG A 29 19.515 -15.195 -7.714 1.00 0.00 N ATOM 433 CZ ARG A 29 20.129 -15.623 -8.811 1.00 0.00 C ATOM 434 NH1 ARG A 29 20.084 -14.904 -9.924 1.00 0.00 N ATOM 435 NH2 ARG A 29 20.791 -16.773 -8.797 1.00 0.00 N ATOM 0 H ARG A 29 16.626 -12.330 -11.215 1.00 0.00 H new ATOM 0 HA ARG A 29 14.945 -13.476 -9.087 1.00 0.00 H new ATOM 0 HB2 ARG A 29 17.600 -12.020 -9.185 1.00 0.00 H new ATOM 0 HB3 ARG A 29 16.703 -12.155 -7.686 1.00 0.00 H new ATOM 0 HG2 ARG A 29 16.746 -14.631 -7.880 1.00 0.00 H new ATOM 0 HG3 ARG A 29 17.637 -14.499 -9.383 1.00 0.00 H new ATOM 0 HD2 ARG A 29 19.379 -13.132 -8.037 1.00 0.00 H new ATOM 0 HD3 ARG A 29 18.553 -13.706 -6.602 1.00 0.00 H new ATOM 0 HE ARG A 29 19.569 -15.772 -6.875 1.00 0.00 H new ATOM 0 HH11 ARG A 29 19.577 -14.019 -9.939 1.00 0.00 H new ATOM 0 HH12 ARG A 29 20.557 -15.236 -10.765 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.829 -17.329 -7.943 1.00 0.00 H new ATOM 0 HH22 ARG A 29 21.262 -17.101 -9.640 1.00 0.00 H new ATOM 449 N TRP A 30 14.602 -10.581 -10.271 1.00 0.00 N ATOM 450 CA TRP A 30 13.890 -9.312 -10.181 1.00 0.00 C ATOM 451 C TRP A 30 12.449 -9.461 -10.656 1.00 0.00 C ATOM 452 O TRP A 30 12.165 -10.225 -11.579 1.00 0.00 O ATOM 453 CB TRP A 30 14.605 -8.243 -11.009 1.00 0.00 C ATOM 454 CG TRP A 30 14.911 -8.682 -12.409 1.00 0.00 C ATOM 455 CD1 TRP A 30 14.009 -8.950 -13.400 1.00 0.00 C ATOM 456 CD2 TRP A 30 16.208 -8.906 -12.973 1.00 0.00 C ATOM 457 NE1 TRP A 30 14.668 -9.328 -14.545 1.00 0.00 N ATOM 458 CE2 TRP A 30 16.017 -9.308 -14.310 1.00 0.00 C ATOM 459 CE3 TRP A 30 17.511 -8.805 -12.479 1.00 0.00 C ATOM 460 CZ2 TRP A 30 17.082 -9.608 -15.155 1.00 0.00 C ATOM 461 CZ3 TRP A 30 18.567 -9.104 -13.320 1.00 0.00 C ATOM 462 CH2 TRP A 30 18.347 -9.500 -14.645 1.00 0.00 C ATOM 0 H TRP A 30 14.924 -10.819 -11.209 1.00 0.00 H new ATOM 0 HA TRP A 30 13.878 -9.004 -9.135 1.00 0.00 H new ATOM 0 HB2 TRP A 30 13.986 -7.347 -11.044 1.00 0.00 H new ATOM 0 HB3 TRP A 30 15.535 -7.969 -10.510 1.00 0.00 H new ATOM 0 HD1 TRP A 30 12.936 -8.876 -13.298 1.00 0.00 H new ATOM 0 HE1 TRP A 30 14.224 -9.582 -15.427 1.00 0.00 H new ATOM 0 HE3 TRP A 30 17.690 -8.499 -11.459 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 16.916 -9.915 -16.177 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 19.579 -9.031 -12.949 1.00 0.00 H new ATOM 0 HH2 TRP A 30 19.193 -9.725 -15.277 1.00 0.00 H new ATOM 473 N CYS A 31 11.542 -8.727 -10.020 1.00 0.00 N ATOM 474 CA CYS A 31 10.129 -8.778 -10.377 1.00 0.00 C ATOM 475 C CYS A 31 9.911 -8.285 -11.805 1.00 0.00 C ATOM 476 O CYS A 31 10.577 -7.355 -12.259 1.00 0.00 O ATOM 477 CB CYS A 31 9.304 -7.935 -9.403 1.00 0.00 C ATOM 478 SG CYS A 31 7.746 -8.718 -8.877 1.00 0.00 S ATOM 0 H CYS A 31 11.760 -8.089 -9.254 1.00 0.00 H new ATOM 0 HA CYS A 31 9.802 -9.816 -10.315 1.00 0.00 H new ATOM 0 HB2 CYS A 31 9.908 -7.724 -8.521 1.00 0.00 H new ATOM 0 HB3 CYS A 31 9.077 -6.977 -9.871 1.00 0.00 H new ATOM 483 N ALA A 32 8.974 -8.914 -12.506 1.00 0.00 N ATOM 484 CA ALA A 32 8.666 -8.538 -13.880 1.00 0.00 C ATOM 485 C ALA A 32 7.178 -8.253 -14.051 1.00 0.00 C ATOM 486 O ALA A 32 6.410 -8.309 -13.090 1.00 0.00 O ATOM 487 CB ALA A 32 9.109 -9.633 -14.839 1.00 0.00 C ATOM 0 H ALA A 32 8.415 -9.687 -12.145 1.00 0.00 H new ATOM 0 HA ALA A 32 9.213 -7.624 -14.111 1.00 0.00 H new ATOM 0 HB1 ALA A 32 8.873 -9.339 -15.862 1.00 0.00 H new ATOM 0 HB2 ALA A 32 10.184 -9.786 -14.745 1.00 0.00 H new ATOM 0 HB3 ALA A 32 8.588 -10.560 -14.599 1.00 0.00 H new ATOM 493 N TYR A 33 6.776 -7.947 -15.280 1.00 0.00 N ATOM 494 CA TYR A 33 5.379 -7.650 -15.576 1.00 0.00 C ATOM 495 C TYR A 33 4.739 -8.782 -16.374 1.00 0.00 C ATOM 496 O TYR A 33 5.431 -9.661 -16.888 1.00 0.00 O ATOM 497 CB TYR A 33 5.269 -6.337 -16.352 1.00 0.00 C ATOM 498 CG TYR A 33 6.213 -6.249 -17.530 1.00 0.00 C ATOM 499 CD1 TYR A 33 5.908 -6.865 -18.738 1.00 0.00 C ATOM 500 CD2 TYR A 33 7.409 -5.549 -17.435 1.00 0.00 C ATOM 501 CE1 TYR A 33 6.768 -6.787 -19.816 1.00 0.00 C ATOM 502 CE2 TYR A 33 8.275 -5.465 -18.509 1.00 0.00 C ATOM 503 CZ TYR A 33 7.950 -6.086 -19.697 1.00 0.00 C ATOM 504 OH TYR A 33 8.809 -6.005 -20.769 1.00 0.00 O ATOM 0 H TYR A 33 7.398 -7.898 -16.087 1.00 0.00 H new ATOM 0 HA TYR A 33 4.846 -7.551 -14.630 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.245 -6.220 -16.708 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.468 -5.507 -15.675 1.00 0.00 H new ATOM 0 HD1 TYR A 33 4.983 -7.414 -18.835 1.00 0.00 H new ATOM 0 HD2 TYR A 33 7.667 -5.062 -16.506 1.00 0.00 H new ATOM 0 HE1 TYR A 33 6.516 -7.272 -20.747 1.00 0.00 H new ATOM 0 HE2 TYR A 33 9.201 -4.916 -18.419 1.00 0.00 H new ATOM 0 HH TYR A 33 9.594 -5.475 -20.519 1.00 0.00 H new