USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 145 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 22 ASN : amide:sc= -2.41 K(o=-2.2,f=-1.1) USER MOD Set 1.2: A 25 CYS SG : rot 180:sc= 0.24 USER MOD Set 2.1: A 12 CYS SG : rot 139:sc= -0.206 USER MOD Set 2.2: A 17 CYS SG : rot 144:sc= 0.326 USER MOD Set 2.3: A 29 CYS SG : rot -124:sc= 0.618 USER MOD Set 2.4: A 32 CYS SG : rot 152:sc= 1.02 USER MOD Single : A 19 HIS : no HD1:sc= -0.38 X(o=-0.38,f=-0.0078) USER MOD Single : A 24 LYS NZ :NH3+ -129:sc= -1.32 (180deg=-4.13!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.45 K(o=-1.4,f=-2.2!) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 106 N ARG A 11 -4.227 -7.968 -2.536 1.00 0.00 N ATOM 107 CA ARG A 11 -2.828 -7.724 -2.209 1.00 0.00 C ATOM 108 C ARG A 11 -2.234 -6.657 -3.125 1.00 0.00 C ATOM 109 O ARG A 11 -2.758 -6.391 -4.207 1.00 0.00 O ATOM 110 CB ARG A 11 -2.021 -9.017 -2.323 1.00 0.00 C ATOM 111 CG ARG A 11 -0.834 -9.081 -1.377 1.00 0.00 C ATOM 112 CD ARG A 11 -1.231 -9.649 -0.024 1.00 0.00 C ATOM 113 NE ARG A 11 -0.068 -9.947 0.808 1.00 0.00 N ATOM 114 CZ ARG A 11 -0.131 -10.131 2.122 1.00 0.00 C ATOM 115 NH1 ARG A 11 -1.296 -10.048 2.751 1.00 0.00 N ATOM 116 NH2 ARG A 11 0.971 -10.399 2.810 1.00 0.00 N ATOM 0 HA ARG A 11 -2.779 -7.364 -1.181 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -2.678 -9.864 -2.125 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -1.664 -9.123 -3.347 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -0.050 -9.698 -1.816 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -0.418 -8.082 -1.246 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -1.874 -8.937 0.493 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -1.815 -10.558 -0.170 1.00 0.00 H new ATOM 0 HE ARG A 11 0.843 -10.018 0.355 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -2.146 -9.843 2.226 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -1.342 -10.190 3.760 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.869 -10.464 2.330 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.921 -10.540 3.819 1.00 0.00 H new ATOM 127 N CYS A 12 -1.138 -6.049 -2.683 1.00 0.00 N ATOM 128 CA CYS A 12 -0.473 -5.012 -3.462 1.00 0.00 C ATOM 129 C CYS A 12 0.004 -5.560 -4.805 1.00 0.00 C ATOM 130 O CYS A 12 0.145 -6.771 -4.977 1.00 0.00 O ATOM 131 CB CYS A 12 0.714 -4.441 -2.682 1.00 0.00 C ATOM 132 SG CYS A 12 1.537 -3.039 -3.501 1.00 0.00 S ATOM 0 H CYS A 12 -0.692 -6.257 -1.790 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.194 -4.216 -3.650 1.00 0.00 H new ATOM 0 HB2 CYS A 12 0.369 -4.122 -1.699 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.445 -5.234 -2.521 1.00 0.00 H new ATOM 0 HG CYS A 12 1.836 -2.134 -2.617 1.00 0.00 H new ATOM 136 N ARG A 13 0.248 -4.660 -5.751 1.00 0.00 N ATOM 137 CA ARG A 13 0.707 -5.053 -7.078 1.00 0.00 C ATOM 138 C ARG A 13 2.068 -5.740 -7.001 1.00 0.00 C ATOM 139 O ARG A 13 2.215 -6.892 -7.408 1.00 0.00 O ATOM 140 CB ARG A 13 0.793 -3.830 -7.993 1.00 0.00 C ATOM 141 CG ARG A 13 -0.560 -3.348 -8.493 1.00 0.00 C ATOM 142 CD ARG A 13 -0.954 -4.040 -9.788 1.00 0.00 C ATOM 143 NE ARG A 13 -2.315 -3.701 -10.197 1.00 0.00 N ATOM 144 CZ ARG A 13 -2.743 -3.765 -11.453 1.00 0.00 C ATOM 145 NH1 ARG A 13 -1.921 -4.154 -12.418 1.00 0.00 N ATOM 146 NH2 ARG A 13 -3.996 -3.441 -11.746 1.00 0.00 N ATOM 0 H ARG A 13 0.136 -3.654 -5.624 1.00 0.00 H new ATOM 0 HA ARG A 13 -0.014 -5.758 -7.491 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.283 -3.018 -7.455 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.423 -4.071 -8.849 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -1.318 -3.537 -7.733 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.528 -2.270 -8.650 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -0.257 -3.757 -10.577 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -0.871 -5.120 -9.662 1.00 0.00 H new ATOM 0 HE ARG A 13 -2.973 -3.399 -9.479 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.957 -4.405 -12.197 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.252 -4.202 -13.381 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -4.632 -3.142 -11.006 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.323 -3.491 -12.711 1.00 0.00 H new ATOM 157 N ALA A 14 3.057 -5.025 -6.478 1.00 0.00 N ATOM 158 CA ALA A 14 4.404 -5.565 -6.347 1.00 0.00 C ATOM 159 C ALA A 14 4.375 -6.984 -5.790 1.00 0.00 C ATOM 160 O ALA A 14 3.665 -7.286 -4.830 1.00 0.00 O ATOM 161 CB ALA A 14 5.251 -4.666 -5.459 1.00 0.00 C ATOM 0 H ALA A 14 2.951 -4.069 -6.138 1.00 0.00 H new ATOM 0 HA ALA A 14 4.851 -5.601 -7.340 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.254 -5.083 -5.371 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.309 -3.670 -5.899 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.797 -4.600 -4.470 1.00 0.00 H new ATOM 167 N PRO A 15 5.162 -7.880 -6.404 1.00 0.00 N ATOM 168 CA PRO A 15 5.242 -9.282 -5.987 1.00 0.00 C ATOM 169 C PRO A 15 5.940 -9.447 -4.641 1.00 0.00 C ATOM 170 O PRO A 15 5.869 -10.508 -4.021 1.00 0.00 O ATOM 171 CB PRO A 15 6.064 -9.937 -7.100 1.00 0.00 C ATOM 172 CG PRO A 15 6.880 -8.829 -7.671 1.00 0.00 C ATOM 173 CD PRO A 15 6.034 -7.591 -7.555 1.00 0.00 C ATOM 0 HA PRO A 15 4.255 -9.724 -5.851 1.00 0.00 H new ATOM 0 HB2 PRO A 15 6.697 -10.733 -6.708 1.00 0.00 H new ATOM 0 HB3 PRO A 15 5.420 -10.385 -7.857 1.00 0.00 H new ATOM 0 HG2 PRO A 15 7.817 -8.714 -7.127 1.00 0.00 H new ATOM 0 HG3 PRO A 15 7.138 -9.030 -8.711 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.643 -6.703 -7.385 1.00 0.00 H new ATOM 0 HD3 PRO A 15 5.456 -7.413 -8.462 1.00 0.00 H new ATOM 178 N ALA A 16 6.614 -8.392 -4.196 1.00 0.00 N ATOM 179 CA ALA A 16 7.322 -8.420 -2.922 1.00 0.00 C ATOM 180 C ALA A 16 6.829 -7.314 -1.995 1.00 0.00 C ATOM 181 O ALA A 16 7.614 -6.499 -1.510 1.00 0.00 O ATOM 182 CB ALA A 16 8.821 -8.290 -3.150 1.00 0.00 C ATOM 0 H ALA A 16 6.685 -7.507 -4.699 1.00 0.00 H new ATOM 0 HA ALA A 16 7.119 -9.377 -2.442 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.338 -8.312 -2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 16 9.168 -9.118 -3.769 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.032 -7.347 -3.654 1.00 0.00 H new ATOM 188 N CYS A 17 5.522 -7.289 -1.755 1.00 0.00 N ATOM 189 CA CYS A 17 4.923 -6.283 -0.886 1.00 0.00 C ATOM 190 C CYS A 17 3.867 -6.907 0.021 1.00 0.00 C ATOM 191 O CYS A 17 2.845 -7.406 -0.450 1.00 0.00 O ATOM 192 CB CYS A 17 4.296 -5.166 -1.724 1.00 0.00 C ATOM 193 SG CYS A 17 3.879 -3.669 -0.773 1.00 0.00 S ATOM 0 H CYS A 17 4.857 -7.954 -2.150 1.00 0.00 H new ATOM 0 HA CYS A 17 5.710 -5.862 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 17 4.986 -4.895 -2.524 1.00 0.00 H new ATOM 0 HB3 CYS A 17 3.391 -5.546 -2.198 1.00 0.00 H new ATOM 0 HG CYS A 17 4.091 -2.616 -1.506 1.00 0.00 H new ATOM 197 N ASP A 18 4.121 -6.874 1.324 1.00 0.00 N ATOM 198 CA ASP A 18 3.193 -7.434 2.300 1.00 0.00 C ATOM 199 C ASP A 18 2.205 -6.375 2.781 1.00 0.00 C ATOM 200 O ASP A 18 1.932 -6.264 3.976 1.00 0.00 O ATOM 201 CB ASP A 18 3.959 -8.013 3.489 1.00 0.00 C ATOM 202 CG ASP A 18 4.788 -6.968 4.210 1.00 0.00 C ATOM 203 OD1 ASP A 18 5.770 -6.477 3.616 1.00 0.00 O ATOM 204 OD2 ASP A 18 4.454 -6.640 5.369 1.00 0.00 O ATOM 0 H ASP A 18 4.963 -6.465 1.730 1.00 0.00 H new ATOM 0 HA ASP A 18 2.633 -8.233 1.815 1.00 0.00 H new ATOM 0 HB2 ASP A 18 3.253 -8.459 4.190 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.612 -8.814 3.141 1.00 0.00 H new ATOM 208 N HIS A 19 1.674 -5.599 1.842 1.00 0.00 N ATOM 209 CA HIS A 19 0.717 -4.549 2.170 1.00 0.00 C ATOM 210 C HIS A 19 -0.480 -4.588 1.225 1.00 0.00 C ATOM 211 O HIS A 19 -0.407 -5.166 0.139 1.00 0.00 O ATOM 212 CB HIS A 19 1.389 -3.177 2.102 1.00 0.00 C ATOM 213 CG HIS A 19 2.216 -2.855 3.308 1.00 0.00 C ATOM 214 ND1 HIS A 19 1.985 -1.754 4.107 1.00 0.00 N ATOM 215 CD2 HIS A 19 3.276 -3.496 3.853 1.00 0.00 C ATOM 216 CE1 HIS A 19 2.868 -1.732 5.089 1.00 0.00 C ATOM 217 NE2 HIS A 19 3.663 -2.779 4.957 1.00 0.00 N ATOM 0 H HIS A 19 1.890 -5.677 0.848 1.00 0.00 H new ATOM 0 HA HIS A 19 0.361 -4.722 3.186 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.022 -3.135 1.216 1.00 0.00 H new ATOM 0 HB3 HIS A 19 0.622 -2.412 1.982 1.00 0.00 H new ATOM 0 HD2 HIS A 19 3.733 -4.404 3.487 1.00 0.00 H new ATOM 0 HE1 HIS A 19 2.930 -0.986 5.867 1.00 0.00 H new ATOM 0 HE2 HIS A 19 4.439 -3.016 5.576 1.00 0.00 H new ATOM 224 N PHE A 20 -1.580 -3.974 1.644 1.00 0.00 N ATOM 225 CA PHE A 20 -2.793 -3.942 0.836 1.00 0.00 C ATOM 226 C PHE A 20 -2.750 -2.790 -0.165 1.00 0.00 C ATOM 227 O PHE A 20 -2.582 -1.631 0.213 1.00 0.00 O ATOM 228 CB PHE A 20 -4.026 -3.806 1.733 1.00 0.00 C ATOM 229 CG PHE A 20 -4.308 -5.032 2.553 1.00 0.00 C ATOM 230 CD1 PHE A 20 -4.872 -6.157 1.972 1.00 0.00 C ATOM 231 CD2 PHE A 20 -4.007 -5.061 3.905 1.00 0.00 C ATOM 232 CE1 PHE A 20 -5.133 -7.285 2.726 1.00 0.00 C ATOM 233 CE2 PHE A 20 -4.265 -6.187 4.664 1.00 0.00 C ATOM 234 CZ PHE A 20 -4.828 -7.302 4.072 1.00 0.00 C ATOM 0 H PHE A 20 -1.657 -3.491 2.539 1.00 0.00 H new ATOM 0 HA PHE A 20 -2.855 -4.879 0.283 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -3.888 -2.956 2.401 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.895 -3.586 1.112 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.110 -6.152 0.919 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.565 -4.193 4.372 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -5.576 -8.154 2.262 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -4.027 -6.196 5.717 1.00 0.00 H new ATOM 0 HZ PHE A 20 -5.029 -8.184 4.661 1.00 0.00 H new ATOM 243 N GLY A 21 -2.901 -3.119 -1.444 1.00 0.00 N ATOM 244 CA GLY A 21 -2.875 -2.102 -2.479 1.00 0.00 C ATOM 245 C GLY A 21 -4.264 -1.721 -2.952 1.00 0.00 C ATOM 246 O GLY A 21 -5.211 -2.493 -2.805 1.00 0.00 O ATOM 0 H GLY A 21 -3.041 -4.071 -1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.368 -1.215 -2.100 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.293 -2.465 -3.326 1.00 0.00 H new ATOM 250 N ASN A 22 -4.386 -0.527 -3.522 1.00 0.00 N ATOM 251 CA ASN A 22 -5.670 -0.044 -4.016 1.00 0.00 C ATOM 252 C ASN A 22 -5.588 0.297 -5.501 1.00 0.00 C ATOM 253 O ASN A 22 -4.517 0.614 -6.018 1.00 0.00 O ATOM 254 CB ASN A 22 -6.114 1.187 -3.223 1.00 0.00 C ATOM 255 CG ASN A 22 -5.038 2.253 -3.158 1.00 0.00 C ATOM 256 OD1 ASN A 22 -4.005 2.069 -2.514 1.00 0.00 O ATOM 257 ND2 ASN A 22 -5.276 3.376 -3.826 1.00 0.00 N ATOM 0 H ASN A 22 -3.612 0.124 -3.653 1.00 0.00 H new ATOM 0 HA ASN A 22 -6.404 -0.838 -3.884 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.010 1.607 -3.681 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.384 0.886 -2.211 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -4.588 4.129 -3.819 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.146 3.485 -4.347 1.00 0.00 H new ATOM 263 N ALA A 23 -6.728 0.229 -6.182 1.00 0.00 N ATOM 264 CA ALA A 23 -6.786 0.532 -7.607 1.00 0.00 C ATOM 265 C ALA A 23 -6.387 1.979 -7.876 1.00 0.00 C ATOM 266 O ALA A 23 -5.622 2.261 -8.798 1.00 0.00 O ATOM 267 CB ALA A 23 -8.181 0.257 -8.148 1.00 0.00 C ATOM 0 H ALA A 23 -7.623 -0.033 -5.770 1.00 0.00 H new ATOM 0 HA ALA A 23 -6.075 -0.115 -8.121 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -8.210 0.487 -9.213 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.429 -0.794 -7.997 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.905 0.880 -7.622 1.00 0.00 H new ATOM 273 N LYS A 24 -6.911 2.893 -7.067 1.00 0.00 N ATOM 274 CA LYS A 24 -6.611 4.311 -7.218 1.00 0.00 C ATOM 275 C LYS A 24 -5.118 4.530 -7.445 1.00 0.00 C ATOM 276 O LYS A 24 -4.720 5.276 -8.342 1.00 0.00 O ATOM 277 CB LYS A 24 -7.066 5.085 -5.978 1.00 0.00 C ATOM 278 CG LYS A 24 -7.473 6.519 -6.272 1.00 0.00 C ATOM 279 CD LYS A 24 -8.953 6.622 -6.602 1.00 0.00 C ATOM 280 CE LYS A 24 -9.204 6.462 -8.094 1.00 0.00 C ATOM 281 NZ LYS A 24 -9.430 5.038 -8.468 1.00 0.00 N ATOM 0 H LYS A 24 -7.546 2.676 -6.299 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.152 4.680 -8.089 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.908 4.563 -5.523 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -6.259 5.088 -5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.247 7.146 -5.410 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -6.886 6.901 -7.107 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.503 5.856 -6.055 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.335 7.587 -6.269 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.072 7.055 -8.382 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.352 6.853 -8.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.807 4.784 -9.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.219 4.427 -7.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.422 4.907 -8.751 1.00 0.00 H new ATOM 291 N CYS A 25 -4.298 3.876 -6.632 1.00 0.00 N ATOM 292 CA CYS A 25 -2.849 3.998 -6.745 1.00 0.00 C ATOM 293 C CYS A 25 -2.301 3.026 -7.784 1.00 0.00 C ATOM 294 O CYS A 25 -1.217 2.469 -7.617 1.00 0.00 O ATOM 295 CB CYS A 25 -2.187 3.742 -5.391 1.00 0.00 C ATOM 296 SG CYS A 25 -2.294 5.133 -4.241 1.00 0.00 S ATOM 0 H CYS A 25 -4.612 3.255 -5.886 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.619 5.014 -7.067 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -2.650 2.869 -4.932 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.137 3.498 -5.553 1.00 0.00 H new ATOM 0 HG CYS A 25 -1.708 4.819 -3.124 1.00 0.00 H new ATOM 301 N ASN A 26 -3.060 2.824 -8.857 1.00 0.00 N ATOM 302 CA ASN A 26 -2.651 1.917 -9.923 1.00 0.00 C ATOM 303 C ASN A 26 -2.323 0.535 -9.365 1.00 0.00 C ATOM 304 O ASN A 26 -1.396 -0.127 -9.828 1.00 0.00 O ATOM 305 CB ASN A 26 -1.439 2.481 -10.665 1.00 0.00 C ATOM 306 CG ASN A 26 -1.769 3.743 -11.440 1.00 0.00 C ATOM 307 OD1 ASN A 26 -1.994 4.803 -10.855 1.00 0.00 O ATOM 308 ND2 ASN A 26 -1.803 3.632 -12.763 1.00 0.00 N ATOM 0 H ASN A 26 -3.961 3.276 -9.011 1.00 0.00 H new ATOM 0 HA ASN A 26 -3.482 1.820 -10.622 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.646 2.695 -9.949 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -1.054 1.727 -11.351 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -2.022 4.446 -13.338 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -1.610 2.733 -13.204 1.00 0.00 H new ATOM 314 N GLY A 27 -3.091 0.108 -8.367 1.00 0.00 N ATOM 315 CA GLY A 27 -2.866 -1.192 -7.764 1.00 0.00 C ATOM 316 C GLY A 27 -1.904 -1.130 -6.594 1.00 0.00 C ATOM 317 O GLY A 27 -2.183 -1.666 -5.521 1.00 0.00 O ATOM 0 H GLY A 27 -3.864 0.639 -7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.818 -1.602 -7.426 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -2.474 -1.875 -8.517 1.00 0.00 H new ATOM 321 N TYR A 28 -0.767 -0.474 -6.800 1.00 0.00 N ATOM 322 CA TYR A 28 0.243 -0.347 -5.756 1.00 0.00 C ATOM 323 C TYR A 28 -0.304 0.432 -4.563 1.00 0.00 C ATOM 324 O TYR A 28 -1.203 1.261 -4.706 1.00 0.00 O ATOM 325 CB TYR A 28 1.490 0.347 -6.305 1.00 0.00 C ATOM 326 CG TYR A 28 2.069 -0.326 -7.528 1.00 0.00 C ATOM 327 CD1 TYR A 28 1.558 -0.070 -8.794 1.00 0.00 C ATOM 328 CD2 TYR A 28 3.127 -1.219 -7.417 1.00 0.00 C ATOM 329 CE1 TYR A 28 2.084 -0.684 -9.914 1.00 0.00 C ATOM 330 CE2 TYR A 28 3.660 -1.837 -8.532 1.00 0.00 C ATOM 331 CZ TYR A 28 3.135 -1.566 -9.778 1.00 0.00 C ATOM 332 OH TYR A 28 3.662 -2.180 -10.892 1.00 0.00 O ATOM 0 H TYR A 28 -0.522 -0.022 -7.681 1.00 0.00 H new ATOM 0 HA TYR A 28 0.512 -1.349 -5.421 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.242 1.379 -6.552 1.00 0.00 H new ATOM 0 HB3 TYR A 28 2.250 0.380 -5.525 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.735 0.621 -8.905 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.540 -1.434 -6.443 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.674 -0.474 -10.891 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.483 -2.528 -8.428 1.00 0.00 H new ATOM 0 HH TYR A 28 4.397 -2.770 -10.623 1.00 0.00 H new ATOM 341 N CYS A 29 0.247 0.159 -3.384 1.00 0.00 N ATOM 342 CA CYS A 29 -0.183 0.833 -2.165 1.00 0.00 C ATOM 343 C CYS A 29 0.425 2.229 -2.071 1.00 0.00 C ATOM 344 O CYS A 29 1.235 2.621 -2.910 1.00 0.00 O ATOM 345 CB CYS A 29 0.213 0.010 -0.936 1.00 0.00 C ATOM 346 SG CYS A 29 1.998 -0.327 -0.810 1.00 0.00 S ATOM 0 H CYS A 29 0.992 -0.524 -3.248 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.268 0.930 -2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -0.110 0.538 -0.039 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -0.324 -0.938 -0.959 1.00 0.00 H new ATOM 0 HG CYS A 29 2.193 -1.610 -0.728 1.00 0.00 H new ATOM 350 N ASN A 30 0.028 2.974 -1.045 1.00 0.00 N ATOM 351 CA ASN A 30 0.533 4.327 -0.843 1.00 0.00 C ATOM 352 C ASN A 30 2.058 4.336 -0.786 1.00 0.00 C ATOM 353 O ASN A 30 2.704 5.221 -1.347 1.00 0.00 O ATOM 354 CB ASN A 30 -0.039 4.920 0.448 1.00 0.00 C ATOM 355 CG ASN A 30 0.798 6.066 0.978 1.00 0.00 C ATOM 356 OD1 ASN A 30 1.490 6.748 0.220 1.00 0.00 O ATOM 357 ND2 ASN A 30 0.739 6.287 2.287 1.00 0.00 N ATOM 0 H ASN A 30 -0.642 2.664 -0.341 1.00 0.00 H new ATOM 0 HA ASN A 30 0.214 4.937 -1.689 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -1.055 5.270 0.265 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -0.103 4.139 1.206 1.00 0.00 H new ATOM 0 HD21 ASN A 30 1.280 7.046 2.701 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.153 5.698 2.878 1.00 0.00 H new ATOM 363 N GLU A 31 2.626 3.345 -0.106 1.00 0.00 N ATOM 364 CA GLU A 31 4.074 3.239 0.024 1.00 0.00 C ATOM 365 C GLU A 31 4.726 3.015 -1.338 1.00 0.00 C ATOM 366 O GLU A 31 5.628 3.754 -1.736 1.00 0.00 O ATOM 367 CB GLU A 31 4.441 2.097 0.973 1.00 0.00 C ATOM 368 CG GLU A 31 5.938 1.854 1.081 1.00 0.00 C ATOM 369 CD GLU A 31 6.525 1.258 -0.184 1.00 0.00 C ATOM 370 OE1 GLU A 31 6.339 0.044 -0.409 1.00 0.00 O ATOM 371 OE2 GLU A 31 7.170 2.006 -0.948 1.00 0.00 O ATOM 0 H GLU A 31 2.105 2.604 0.363 1.00 0.00 H new ATOM 0 HA GLU A 31 4.447 4.177 0.436 1.00 0.00 H new ATOM 0 HB2 GLU A 31 4.045 2.317 1.964 1.00 0.00 H new ATOM 0 HB3 GLU A 31 3.956 1.182 0.632 1.00 0.00 H new ATOM 0 HG2 GLU A 31 6.440 2.796 1.301 1.00 0.00 H new ATOM 0 HG3 GLU A 31 6.134 1.185 1.919 1.00 0.00 H new ATOM 376 N CYS A 32 4.266 1.990 -2.046 1.00 0.00 N ATOM 377 CA CYS A 32 4.803 1.667 -3.362 1.00 0.00 C ATOM 378 C CYS A 32 4.648 2.845 -4.319 1.00 0.00 C ATOM 379 O CYS A 32 5.566 3.173 -5.070 1.00 0.00 O ATOM 380 CB CYS A 32 4.100 0.434 -3.934 1.00 0.00 C ATOM 381 SG CYS A 32 4.718 -1.148 -3.276 1.00 0.00 S ATOM 0 H CYS A 32 3.522 1.368 -1.730 1.00 0.00 H new ATOM 0 HA CYS A 32 5.866 1.452 -3.250 1.00 0.00 H new ATOM 0 HB2 CYS A 32 3.033 0.509 -3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 32 4.215 0.434 -5.018 1.00 0.00 H new ATOM 0 HG CYS A 32 3.766 -2.033 -3.309 1.00 0.00 H new ATOM 385 N PHE A 33 3.479 3.477 -4.284 1.00 0.00 N ATOM 386 CA PHE A 33 3.202 4.618 -5.148 1.00 0.00 C ATOM 387 C PHE A 33 4.183 5.756 -4.878 1.00 0.00 C ATOM 388 O PHE A 33 4.852 6.241 -5.789 1.00 0.00 O ATOM 389 CB PHE A 33 1.767 5.106 -4.940 1.00 0.00 C ATOM 390 CG PHE A 33 1.277 6.013 -6.033 1.00 0.00 C ATOM 391 CD1 PHE A 33 1.575 7.366 -6.015 1.00 0.00 C ATOM 392 CD2 PHE A 33 0.519 5.512 -7.079 1.00 0.00 C ATOM 393 CE1 PHE A 33 1.126 8.202 -7.019 1.00 0.00 C ATOM 394 CE2 PHE A 33 0.067 6.343 -8.086 1.00 0.00 C ATOM 395 CZ PHE A 33 0.370 7.690 -8.056 1.00 0.00 C ATOM 0 H PHE A 33 2.709 3.218 -3.667 1.00 0.00 H new ATOM 0 HA PHE A 33 3.322 4.296 -6.182 1.00 0.00 H new ATOM 0 HB2 PHE A 33 1.105 4.243 -4.871 1.00 0.00 H new ATOM 0 HB3 PHE A 33 1.705 5.632 -3.987 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.165 7.772 -5.207 1.00 0.00 H new ATOM 0 HD2 PHE A 33 0.279 4.459 -7.108 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.366 9.255 -6.993 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -0.523 5.940 -8.896 1.00 0.00 H new ATOM 0 HZ PHE A 33 0.017 8.342 -8.841 1.00 0.00 H new ATOM 404 N GLN A 34 4.259 6.175 -3.620 1.00 0.00 N ATOM 405 CA GLN A 34 5.156 7.256 -3.229 1.00 0.00 C ATOM 406 C GLN A 34 6.562 7.022 -3.774 1.00 0.00 C ATOM 407 O GLN A 34 7.223 7.953 -4.235 1.00 0.00 O ATOM 408 CB GLN A 34 5.203 7.384 -1.705 1.00 0.00 C ATOM 409 CG GLN A 34 6.227 8.393 -1.210 1.00 0.00 C ATOM 410 CD GLN A 34 6.018 8.769 0.244 1.00 0.00 C ATOM 411 OE1 GLN A 34 6.328 7.994 1.149 1.00 0.00 O ATOM 412 NE2 GLN A 34 5.493 9.966 0.476 1.00 0.00 N ATOM 0 H GLN A 34 3.711 5.783 -2.854 1.00 0.00 H new ATOM 0 HA GLN A 34 4.771 8.183 -3.653 1.00 0.00 H new ATOM 0 HB2 GLN A 34 4.216 7.673 -1.342 1.00 0.00 H new ATOM 0 HB3 GLN A 34 5.428 6.409 -1.274 1.00 0.00 H new ATOM 0 HG2 GLN A 34 7.228 7.980 -1.335 1.00 0.00 H new ATOM 0 HG3 GLN A 34 6.174 9.291 -1.825 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.251 10.577 -0.304 1.00 0.00 H new ATOM 0 HE22 GLN A 34 5.332 10.275 1.435 1.00 0.00 H new ATOM 419 N PHE A 35 7.011 5.774 -3.719 1.00 0.00 N ATOM 420 CA PHE A 35 8.339 5.417 -4.206 1.00 0.00 C ATOM 421 C PHE A 35 8.375 5.412 -5.732 1.00 0.00 C ATOM 422 O PHE A 35 9.430 5.596 -6.339 1.00 0.00 O ATOM 423 CB PHE A 35 8.750 4.043 -3.671 1.00 0.00 C ATOM 424 CG PHE A 35 10.236 3.822 -3.667 1.00 0.00 C ATOM 425 CD1 PHE A 35 11.058 4.560 -2.832 1.00 0.00 C ATOM 426 CD2 PHE A 35 10.810 2.875 -4.500 1.00 0.00 C ATOM 427 CE1 PHE A 35 12.425 4.358 -2.826 1.00 0.00 C ATOM 428 CE2 PHE A 35 12.176 2.668 -4.498 1.00 0.00 C ATOM 429 CZ PHE A 35 12.985 3.411 -3.660 1.00 0.00 C ATOM 0 H PHE A 35 6.476 4.992 -3.342 1.00 0.00 H new ATOM 0 HA PHE A 35 9.044 6.166 -3.845 1.00 0.00 H new ATOM 0 HB2 PHE A 35 8.371 3.929 -2.655 1.00 0.00 H new ATOM 0 HB3 PHE A 35 8.277 3.270 -4.276 1.00 0.00 H new ATOM 0 HD1 PHE A 35 10.626 5.302 -2.178 1.00 0.00 H new ATOM 0 HD2 PHE A 35 10.183 2.292 -5.158 1.00 0.00 H new ATOM 0 HE1 PHE A 35 13.055 4.940 -2.170 1.00 0.00 H new ATOM 0 HE2 PHE A 35 12.611 1.926 -5.151 1.00 0.00 H new ATOM 0 HZ PHE A 35 14.053 3.251 -3.657 1.00 0.00 H new ATOM 438 N LYS A 36 7.216 5.200 -6.344 1.00 0.00 N ATOM 439 CA LYS A 36 7.111 5.170 -7.798 1.00 0.00 C ATOM 440 C LYS A 36 6.826 6.563 -8.351 1.00 0.00 C ATOM 441 O LYS A 36 6.092 6.714 -9.326 1.00 0.00 O ATOM 442 CB LYS A 36 6.010 4.202 -8.232 1.00 0.00 C ATOM 443 CG LYS A 36 6.502 2.783 -8.462 1.00 0.00 C ATOM 444 CD LYS A 36 5.405 1.897 -9.027 1.00 0.00 C ATOM 445 CE LYS A 36 5.933 0.514 -9.381 1.00 0.00 C ATOM 446 NZ LYS A 36 6.693 0.522 -10.661 1.00 0.00 N ATOM 0 H LYS A 36 6.334 5.046 -5.855 1.00 0.00 H new ATOM 0 HA LYS A 36 8.065 4.827 -8.199 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.230 4.188 -7.471 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.553 4.572 -9.150 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.349 2.797 -9.148 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.861 2.364 -7.522 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.599 1.805 -8.299 1.00 0.00 H new ATOM 0 HD3 LYS A 36 4.980 2.364 -9.915 1.00 0.00 H new ATOM 0 HE2 LYS A 36 6.577 0.155 -8.578 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.100 -0.184 -9.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 7.036 -0.438 -10.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.072 0.841 -11.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.503 1.169 -10.580 1.00 0.00 H new