USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 196 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 15 CYS SG : rot 180:sc= -1.23 USER MOD Set 1.2: A 18 CYS SG : rot -127:sc= -1.03 USER MOD Set 1.3: A 31 HIS : no HE2:sc= -1.58 K(o=-4.1,f=-6.9) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.237 X(o=-4.1,f=-4.2) USER MOD Set 2.1: A 16 HIS : no HD1:sc= -1.33 K(o=-1.9,f=-0.14) USER MOD Set 2.2: A 32 GLN : amide:sc= -0.56 K(o=-1.9,f=-0.21) USER MOD Single : A 11 ASN : amide:sc= -0.553 X(o=-0.55,f=-0.46) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.53 K(o=-1.5,f=-2.4!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -72:sc= 0.704 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 10.897 -1.646 -1.994 1.00 0.00 N ATOM 103 CA ASN A 11 10.068 -1.026 -0.966 1.00 0.00 C ATOM 104 C ASN A 11 10.062 -1.866 0.307 1.00 0.00 C ATOM 105 O ASN A 11 9.310 -2.832 0.440 1.00 0.00 O ATOM 106 CB ASN A 11 8.638 -0.843 -1.476 1.00 0.00 C ATOM 107 CG ASN A 11 8.588 -0.140 -2.819 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.302 1.055 -2.896 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.867 -0.880 -3.885 1.00 0.00 N ATOM 0 HA ASN A 11 10.491 -0.049 -0.734 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.158 -1.818 -1.561 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.066 -0.269 -0.747 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.850 -0.462 -4.815 1.00 0.00 H new ATOM 0 HD22 ASN A 11 9.099 -1.867 -3.774 1.00 0.00 H new ATOM 116 N PRO A 12 10.921 -1.492 1.267 1.00 0.00 N ATOM 117 CA PRO A 12 11.033 -2.196 2.548 1.00 0.00 C ATOM 118 C PRO A 12 9.806 -1.995 3.430 1.00 0.00 C ATOM 119 O PRO A 12 9.701 -2.581 4.508 1.00 0.00 O ATOM 120 CB PRO A 12 12.267 -1.562 3.195 1.00 0.00 C ATOM 121 CG PRO A 12 12.361 -0.207 2.583 1.00 0.00 C ATOM 122 CD PRO A 12 11.847 -0.351 1.177 1.00 0.00 C ATOM 0 HA PRO A 12 11.112 -3.275 2.414 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.159 -1.501 4.278 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.164 -2.149 2.997 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.768 0.516 3.143 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.390 0.153 2.587 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.339 0.553 0.840 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.655 -0.544 0.472 1.00 0.00 H new ATOM 130 N TYR A 13 8.880 -1.163 2.966 1.00 0.00 N ATOM 131 CA TYR A 13 7.660 -0.883 3.714 1.00 0.00 C ATOM 132 C TYR A 13 6.424 -1.231 2.891 1.00 0.00 C ATOM 133 O TYR A 13 6.035 -0.487 1.990 1.00 0.00 O ATOM 134 CB TYR A 13 7.616 0.590 4.125 1.00 0.00 C ATOM 135 CG TYR A 13 8.871 1.061 4.824 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.042 0.871 6.189 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.884 1.698 4.119 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.187 1.301 6.832 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.033 2.130 4.753 1.00 0.00 C ATOM 140 CZ TYR A 13 11.179 1.930 6.110 1.00 0.00 C ATOM 141 OH TYR A 13 12.322 2.360 6.745 1.00 0.00 O ATOM 0 H TYR A 13 8.951 -0.671 2.075 1.00 0.00 H new ATOM 0 HA TYR A 13 7.663 -1.503 4.610 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.453 1.201 3.237 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.762 0.750 4.783 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.267 0.379 6.758 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.772 1.858 3.057 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.304 1.145 7.894 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.812 2.621 4.189 1.00 0.00 H new ATOM 0 HH TYR A 13 12.920 2.781 6.093 1.00 0.00 H new ATOM 151 N GLU A 14 5.810 -2.366 3.207 1.00 0.00 N ATOM 152 CA GLU A 14 4.617 -2.813 2.497 1.00 0.00 C ATOM 153 C GLU A 14 3.415 -2.873 3.435 1.00 0.00 C ATOM 154 O GLU A 14 3.551 -3.189 4.617 1.00 0.00 O ATOM 155 CB GLU A 14 4.856 -4.187 1.868 1.00 0.00 C ATOM 156 CG GLU A 14 5.395 -4.122 0.449 1.00 0.00 C ATOM 157 CD GLU A 14 6.274 -5.309 0.104 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.940 -5.838 1.018 1.00 0.00 O ATOM 159 OE2 GLU A 14 6.296 -5.708 -1.079 1.00 0.00 O ATOM 0 H GLU A 14 6.119 -2.993 3.950 1.00 0.00 H new ATOM 0 HA GLU A 14 4.404 -2.092 1.708 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.558 -4.744 2.489 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.919 -4.744 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.561 -4.077 -0.251 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.967 -3.203 0.323 1.00 0.00 H new ATOM 166 N CYS A 15 2.238 -2.566 2.899 1.00 0.00 N ATOM 167 CA CYS A 15 1.011 -2.583 3.687 1.00 0.00 C ATOM 168 C CYS A 15 0.536 -4.013 3.922 1.00 0.00 C ATOM 169 O CYS A 15 0.339 -4.777 2.977 1.00 0.00 O ATOM 170 CB CYS A 15 -0.083 -1.779 2.981 1.00 0.00 C ATOM 171 SG CYS A 15 -1.613 -1.595 3.953 1.00 0.00 S ATOM 0 H CYS A 15 2.108 -2.302 1.922 1.00 0.00 H new ATOM 0 HA CYS A 15 1.222 -2.126 4.654 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.305 -0.789 2.743 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.322 -2.264 2.035 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.474 -0.893 3.278 1.00 0.00 H new ATOM 176 N HIS A 16 0.353 -4.369 5.190 1.00 0.00 N ATOM 177 CA HIS A 16 -0.100 -5.708 5.551 1.00 0.00 C ATOM 178 C HIS A 16 -1.621 -5.804 5.480 1.00 0.00 C ATOM 179 O HIS A 16 -2.231 -6.639 6.147 1.00 0.00 O ATOM 180 CB HIS A 16 0.381 -6.071 6.956 1.00 0.00 C ATOM 181 CG HIS A 16 -0.040 -5.089 8.005 1.00 0.00 C ATOM 182 ND1 HIS A 16 0.857 -4.400 8.795 1.00 0.00 N ATOM 183 CD2 HIS A 16 -1.271 -4.680 8.392 1.00 0.00 C ATOM 184 CE1 HIS A 16 0.195 -3.611 9.623 1.00 0.00 C ATOM 185 NE2 HIS A 16 -1.098 -3.762 9.399 1.00 0.00 N ATOM 0 H HIS A 16 0.511 -3.749 5.984 1.00 0.00 H new ATOM 0 HA HIS A 16 0.325 -6.413 4.837 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -0.002 -7.057 7.219 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.469 -6.142 6.952 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.214 -5.014 7.985 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.636 -2.954 10.358 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.846 -3.276 9.893 1.00 0.00 H new ATOM 193 N GLU A 17 -2.227 -4.942 4.668 1.00 0.00 N ATOM 194 CA GLU A 17 -3.676 -4.930 4.513 1.00 0.00 C ATOM 195 C GLU A 17 -4.071 -5.194 3.063 1.00 0.00 C ATOM 196 O GLU A 17 -4.844 -6.108 2.774 1.00 0.00 O ATOM 197 CB GLU A 17 -4.249 -3.587 4.972 1.00 0.00 C ATOM 198 CG GLU A 17 -3.881 -3.225 6.401 1.00 0.00 C ATOM 199 CD GLU A 17 -4.770 -2.138 6.975 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.894 -2.461 7.413 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.340 -0.966 6.986 1.00 0.00 O ATOM 0 H GLU A 17 -1.737 -4.244 4.109 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.088 -5.725 5.134 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.893 -2.802 4.304 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.335 -3.615 4.881 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.951 -4.115 7.027 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.843 -2.894 6.432 1.00 0.00 H new ATOM 208 N CYS A 18 -3.533 -4.388 2.153 1.00 0.00 N ATOM 209 CA CYS A 18 -3.828 -4.533 0.733 1.00 0.00 C ATOM 210 C CYS A 18 -2.650 -5.161 -0.006 1.00 0.00 C ATOM 211 O CYS A 18 -2.828 -6.052 -0.835 1.00 0.00 O ATOM 212 CB CYS A 18 -4.162 -3.171 0.119 1.00 0.00 C ATOM 213 SG CYS A 18 -2.788 -1.976 0.169 1.00 0.00 S ATOM 0 H CYS A 18 -2.890 -3.628 2.374 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.690 -5.192 0.632 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.465 -3.316 -0.918 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.017 -2.747 0.645 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.194 -0.871 0.719 1.00 0.00 H new ATOM 218 N GLY A 19 -1.446 -4.690 0.302 1.00 0.00 N ATOM 219 CA GLY A 19 -0.256 -5.217 -0.341 1.00 0.00 C ATOM 220 C GLY A 19 0.535 -4.145 -1.064 1.00 0.00 C ATOM 221 O GLY A 19 1.286 -4.439 -1.994 1.00 0.00 O ATOM 0 H GLY A 19 -1.273 -3.953 0.985 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.379 -5.690 0.408 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.543 -5.993 -1.051 1.00 0.00 H new ATOM 225 N LYS A 20 0.366 -2.898 -0.638 1.00 0.00 N ATOM 226 CA LYS A 20 1.069 -1.778 -1.251 1.00 0.00 C ATOM 227 C LYS A 20 2.519 -1.723 -0.781 1.00 0.00 C ATOM 228 O LYS A 20 2.922 -2.474 0.106 1.00 0.00 O ATOM 229 CB LYS A 20 0.363 -0.462 -0.917 1.00 0.00 C ATOM 230 CG LYS A 20 0.545 0.612 -1.976 1.00 0.00 C ATOM 231 CD LYS A 20 -0.537 1.675 -1.884 1.00 0.00 C ATOM 232 CE LYS A 20 -1.866 1.164 -2.420 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.983 1.360 -3.891 1.00 0.00 N ATOM 0 H LYS A 20 -0.252 -2.638 0.130 1.00 0.00 H new ATOM 0 HA LYS A 20 1.061 -1.924 -2.331 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.702 -0.654 -0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.740 -0.089 0.035 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.524 1.077 -1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.525 0.156 -2.966 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.657 1.985 -0.846 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.231 2.557 -2.447 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.969 0.104 -2.186 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.683 1.682 -1.918 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.902 0.999 -4.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.910 2.373 -4.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.218 0.845 -4.372 1.00 0.00 H new ATOM 247 N ALA A 21 3.297 -0.829 -1.382 1.00 0.00 N ATOM 248 CA ALA A 21 4.701 -0.674 -1.022 1.00 0.00 C ATOM 249 C ALA A 21 5.101 0.797 -0.994 1.00 0.00 C ATOM 250 O ALA A 21 4.589 1.606 -1.768 1.00 0.00 O ATOM 251 CB ALA A 21 5.583 -1.444 -1.994 1.00 0.00 C ATOM 0 H ALA A 21 2.979 -0.201 -2.120 1.00 0.00 H new ATOM 0 HA ALA A 21 4.841 -1.081 -0.021 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.629 -1.319 -1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.322 -2.502 -1.962 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.431 -1.063 -3.004 1.00 0.00 H new ATOM 257 N PHE A 22 6.020 1.139 -0.096 1.00 0.00 N ATOM 258 CA PHE A 22 6.488 2.514 0.035 1.00 0.00 C ATOM 259 C PHE A 22 7.991 2.555 0.291 1.00 0.00 C ATOM 260 O PHE A 22 8.571 1.596 0.800 1.00 0.00 O ATOM 261 CB PHE A 22 5.746 3.222 1.171 1.00 0.00 C ATOM 262 CG PHE A 22 4.253 3.069 1.099 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.652 1.860 1.408 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.452 4.135 0.723 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.279 1.717 1.342 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.078 3.998 0.655 1.00 0.00 C ATOM 267 CZ PHE A 22 1.491 2.787 0.966 1.00 0.00 C ATOM 0 H PHE A 22 6.455 0.482 0.552 1.00 0.00 H new ATOM 0 HA PHE A 22 6.283 3.032 -0.902 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.098 2.829 2.125 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.996 4.283 1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.263 1.020 1.704 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.906 5.084 0.480 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.822 0.769 1.584 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.465 4.836 0.359 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.418 2.677 0.915 1.00 0.00 H new ATOM 277 N SER A 23 8.616 3.672 -0.066 1.00 0.00 N ATOM 278 CA SER A 23 10.053 3.838 0.121 1.00 0.00 C ATOM 279 C SER A 23 10.395 3.983 1.600 1.00 0.00 C ATOM 280 O SER A 23 11.256 3.274 2.122 1.00 0.00 O ATOM 281 CB SER A 23 10.551 5.060 -0.652 1.00 0.00 C ATOM 282 OG SER A 23 10.210 4.970 -2.025 1.00 0.00 O ATOM 0 H SER A 23 8.150 4.476 -0.487 1.00 0.00 H new ATOM 0 HA SER A 23 10.550 2.947 -0.263 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.118 5.965 -0.225 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.633 5.144 -0.548 1.00 0.00 H new ATOM 0 HG SER A 23 10.538 5.764 -2.496 1.00 0.00 H new ATOM 288 N ARG A 24 9.715 4.907 2.271 1.00 0.00 N ATOM 289 CA ARG A 24 9.947 5.147 3.690 1.00 0.00 C ATOM 290 C ARG A 24 8.819 4.559 4.533 1.00 0.00 C ATOM 291 O ARG A 24 7.778 4.164 4.007 1.00 0.00 O ATOM 292 CB ARG A 24 10.071 6.647 3.961 1.00 0.00 C ATOM 293 CG ARG A 24 10.765 7.412 2.846 1.00 0.00 C ATOM 294 CD ARG A 24 11.478 8.646 3.377 1.00 0.00 C ATOM 295 NE ARG A 24 12.656 8.300 4.168 1.00 0.00 N ATOM 296 CZ ARG A 24 13.237 9.133 5.024 1.00 0.00 C ATOM 297 NH1 ARG A 24 12.750 10.354 5.201 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.306 8.745 5.707 1.00 0.00 N ATOM 0 H ARG A 24 8.999 5.502 1.854 1.00 0.00 H new ATOM 0 HA ARG A 24 10.879 4.655 3.968 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.075 7.064 4.111 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.622 6.796 4.890 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.484 6.761 2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.032 7.709 2.096 1.00 0.00 H new ATOM 0 HD2 ARG A 24 11.776 9.280 2.542 1.00 0.00 H new ATOM 0 HD3 ARG A 24 10.789 9.228 3.989 1.00 0.00 H new ATOM 0 HE ARG A 24 13.054 7.368 4.057 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.927 10.655 4.679 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.198 10.991 5.859 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.682 7.806 5.575 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.751 9.385 6.364 1.00 0.00 H new ATOM 312 N LYS A 25 9.033 4.503 5.843 1.00 0.00 N ATOM 313 CA LYS A 25 8.035 3.964 6.759 1.00 0.00 C ATOM 314 C LYS A 25 6.789 4.843 6.786 1.00 0.00 C ATOM 315 O LYS A 25 5.671 4.356 6.620 1.00 0.00 O ATOM 316 CB LYS A 25 8.619 3.846 8.169 1.00 0.00 C ATOM 317 CG LYS A 25 7.613 3.381 9.207 1.00 0.00 C ATOM 318 CD LYS A 25 7.189 1.942 8.967 1.00 0.00 C ATOM 319 CE LYS A 25 6.680 1.290 10.243 1.00 0.00 C ATOM 320 NZ LYS A 25 6.719 -0.197 10.161 1.00 0.00 N ATOM 0 H LYS A 25 9.889 4.825 6.294 1.00 0.00 H new ATOM 0 HA LYS A 25 7.751 2.973 6.405 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.457 3.149 8.149 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.018 4.815 8.470 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.048 3.472 10.202 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.737 4.029 9.181 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.409 1.914 8.207 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.034 1.373 8.578 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.284 1.623 11.087 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.658 1.616 10.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.364 -0.603 11.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.122 -0.517 9.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.698 -0.510 10.004 1.00 0.00 H new ATOM 334 N TYR A 26 6.990 6.140 6.993 1.00 0.00 N ATOM 335 CA TYR A 26 5.882 7.087 7.042 1.00 0.00 C ATOM 336 C TYR A 26 5.039 7.004 5.773 1.00 0.00 C ATOM 337 O TYR A 26 3.812 7.086 5.825 1.00 0.00 O ATOM 338 CB TYR A 26 6.409 8.511 7.225 1.00 0.00 C ATOM 339 CG TYR A 26 6.621 9.251 5.924 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.798 9.099 5.200 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.646 10.101 5.418 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.996 9.773 4.010 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.835 10.778 4.229 1.00 0.00 C ATOM 344 CZ TYR A 26 7.012 10.611 3.529 1.00 0.00 C ATOM 345 OH TYR A 26 7.205 11.284 2.344 1.00 0.00 O ATOM 0 H TYR A 26 7.910 6.559 7.130 1.00 0.00 H new ATOM 0 HA TYR A 26 5.252 6.828 7.893 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.707 9.072 7.842 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.353 8.473 7.769 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.570 8.443 5.574 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.724 10.235 5.964 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.916 9.644 3.460 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.066 11.434 3.849 1.00 0.00 H new ATOM 0 HH TYR A 26 6.416 11.831 2.146 1.00 0.00 H new ATOM 355 N GLN A 27 5.707 6.839 4.636 1.00 0.00 N ATOM 356 CA GLN A 27 5.019 6.745 3.354 1.00 0.00 C ATOM 357 C GLN A 27 3.954 5.654 3.386 1.00 0.00 C ATOM 358 O GLN A 27 2.964 5.716 2.657 1.00 0.00 O ATOM 359 CB GLN A 27 6.022 6.463 2.233 1.00 0.00 C ATOM 360 CG GLN A 27 6.960 7.625 1.951 1.00 0.00 C ATOM 361 CD GLN A 27 7.589 7.546 0.573 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.149 6.773 -0.279 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.624 8.347 0.348 1.00 0.00 N ATOM 0 H GLN A 27 6.723 6.768 4.576 1.00 0.00 H new ATOM 0 HA GLN A 27 4.529 7.700 3.162 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.613 5.586 2.497 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.477 6.218 1.322 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.410 8.562 2.042 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.747 7.643 2.705 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.955 8.972 1.083 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.088 8.338 -0.560 1.00 0.00 H new ATOM 372 N LEU A 28 4.165 4.654 4.235 1.00 0.00 N ATOM 373 CA LEU A 28 3.223 3.547 4.362 1.00 0.00 C ATOM 374 C LEU A 28 2.139 3.869 5.386 1.00 0.00 C ATOM 375 O LEU A 28 0.956 3.626 5.148 1.00 0.00 O ATOM 376 CB LEU A 28 3.959 2.269 4.767 1.00 0.00 C ATOM 377 CG LEU A 28 3.115 1.198 5.459 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.878 0.878 4.634 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.938 -0.059 5.698 1.00 0.00 C ATOM 0 H LEU A 28 4.979 4.587 4.845 1.00 0.00 H new ATOM 0 HA LEU A 28 2.748 3.394 3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.404 1.831 3.873 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.780 2.541 5.431 1.00 0.00 H new ATOM 0 HG LEU A 28 2.793 1.586 6.425 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.290 0.114 5.142 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.277 1.779 4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.180 0.511 3.653 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.321 -0.810 6.191 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.291 -0.450 4.744 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.793 0.181 6.331 1.00 0.00 H new ATOM 391 N ILE A 29 2.551 4.419 6.523 1.00 0.00 N ATOM 392 CA ILE A 29 1.615 4.778 7.581 1.00 0.00 C ATOM 393 C ILE A 29 0.497 5.667 7.047 1.00 0.00 C ATOM 394 O ILE A 29 -0.681 5.420 7.302 1.00 0.00 O ATOM 395 CB ILE A 29 2.325 5.504 8.738 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.081 4.501 9.612 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.319 6.286 9.570 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.337 3.961 8.964 1.00 0.00 C ATOM 0 H ILE A 29 3.527 4.626 6.735 1.00 0.00 H new ATOM 0 HA ILE A 29 1.189 3.847 7.955 1.00 0.00 H new ATOM 0 HB ILE A 29 3.045 6.207 8.318 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.345 4.980 10.555 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.419 3.669 9.852 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.836 6.794 10.384 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.821 7.024 8.940 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.578 5.602 9.982 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.821 3.256 9.640 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.078 3.453 8.035 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.018 4.784 8.749 1.00 0.00 H new ATOM 410 N SER A 30 0.875 6.702 6.304 1.00 0.00 N ATOM 411 CA SER A 30 -0.095 7.630 5.735 1.00 0.00 C ATOM 412 C SER A 30 -1.151 6.883 4.926 1.00 0.00 C ATOM 413 O SER A 30 -2.304 7.309 4.845 1.00 0.00 O ATOM 414 CB SER A 30 0.610 8.659 4.849 1.00 0.00 C ATOM 415 OG SER A 30 -0.303 9.633 4.374 1.00 0.00 O ATOM 0 H SER A 30 1.847 6.919 6.082 1.00 0.00 H new ATOM 0 HA SER A 30 -0.591 8.148 6.556 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.405 9.146 5.414 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.081 8.155 4.005 1.00 0.00 H new ATOM 0 HG SER A 30 0.172 10.280 3.812 1.00 0.00 H new ATOM 421 N HIS A 31 -0.749 5.767 4.328 1.00 0.00 N ATOM 422 CA HIS A 31 -1.660 4.959 3.525 1.00 0.00 C ATOM 423 C HIS A 31 -2.603 4.155 4.416 1.00 0.00 C ATOM 424 O HIS A 31 -3.814 4.142 4.199 1.00 0.00 O ATOM 425 CB HIS A 31 -0.872 4.016 2.615 1.00 0.00 C ATOM 426 CG HIS A 31 -1.719 2.970 1.958 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.514 3.225 0.860 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.892 1.660 2.249 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.140 2.118 0.506 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.780 1.152 1.332 1.00 0.00 N ATOM 0 H HIS A 31 0.201 5.401 4.384 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.256 5.632 2.909 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.371 4.602 1.845 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.093 3.526 3.200 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.604 4.128 0.394 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.420 1.115 3.053 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.830 2.019 -0.319 1.00 0.00 H new ATOM 438 N GLN A 32 -2.038 3.487 5.416 1.00 0.00 N ATOM 439 CA GLN A 32 -2.829 2.680 6.338 1.00 0.00 C ATOM 440 C GLN A 32 -4.010 3.476 6.882 1.00 0.00 C ATOM 441 O GLN A 32 -5.038 2.907 7.250 1.00 0.00 O ATOM 442 CB GLN A 32 -1.957 2.185 7.493 1.00 0.00 C ATOM 443 CG GLN A 32 -0.727 1.414 7.040 1.00 0.00 C ATOM 444 CD GLN A 32 -0.152 0.538 8.136 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.214 1.024 9.206 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.068 -0.761 7.873 1.00 0.00 N ATOM 0 H GLN A 32 -1.036 3.488 5.609 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.215 1.821 5.790 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.640 3.040 8.090 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.557 1.547 8.142 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.987 0.793 6.183 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.035 2.117 6.705 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.384 -1.120 6.972 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.312 -1.399 8.572 1.00 0.00 H new ATOM 455 N ARG A 33 -3.857 4.796 6.930 1.00 0.00 N ATOM 456 CA ARG A 33 -4.911 5.670 7.431 1.00 0.00 C ATOM 457 C ARG A 33 -6.225 5.411 6.700 1.00 0.00 C ATOM 458 O ARG A 33 -7.302 5.483 7.292 1.00 0.00 O ATOM 459 CB ARG A 33 -4.505 7.136 7.270 1.00 0.00 C ATOM 460 CG ARG A 33 -3.137 7.457 7.849 1.00 0.00 C ATOM 461 CD ARG A 33 -3.116 7.281 9.360 1.00 0.00 C ATOM 462 NE ARG A 33 -3.564 8.483 10.057 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.514 8.629 11.376 1.00 0.00 C ATOM 464 NH1 ARG A 33 -3.038 7.653 12.137 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.940 9.753 11.938 1.00 0.00 N ATOM 0 H ARG A 33 -3.013 5.283 6.628 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.056 5.454 8.490 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.510 7.391 6.210 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.252 7.766 7.754 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.388 6.808 7.396 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.866 8.482 7.597 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.755 6.442 9.636 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.105 7.031 9.682 1.00 0.00 H new ATOM 0 HE ARG A 33 -3.936 9.253 9.500 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.709 6.787 11.710 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.001 7.768 13.150 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.307 10.507 11.357 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.901 9.863 12.951 1.00 0.00 H new ATOM 479 N THR A 34 -6.128 5.109 5.409 1.00 0.00 N ATOM 480 CA THR A 34 -7.308 4.841 4.596 1.00 0.00 C ATOM 481 C THR A 34 -8.041 3.597 5.084 1.00 0.00 C ATOM 482 O THR A 34 -9.269 3.522 5.021 1.00 0.00 O ATOM 483 CB THR A 34 -6.939 4.657 3.112 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.285 3.397 2.923 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.031 5.781 2.637 1.00 0.00 C ATOM 0 H THR A 34 -5.244 5.044 4.904 1.00 0.00 H new ATOM 0 HA THR A 34 -7.962 5.707 4.695 1.00 0.00 H new ATOM 0 HB THR A 34 -7.858 4.681 2.526 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.383 3.437 3.303 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.784 5.630 1.586 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.542 6.736 2.756 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.115 5.784 3.228 1.00 0.00 H new ATOM 493 N HIS A 35 -7.281 2.621 5.571 1.00 0.00 N ATOM 494 CA HIS A 35 -7.859 1.379 6.072 1.00 0.00 C ATOM 495 C HIS A 35 -8.505 1.592 7.438 1.00 0.00 C ATOM 496 O HIS A 35 -9.552 1.020 7.736 1.00 0.00 O ATOM 497 CB HIS A 35 -6.786 0.294 6.165 1.00 0.00 C ATOM 498 CG HIS A 35 -6.374 -0.256 4.835 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.206 -1.023 4.047 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.209 -0.146 4.154 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.570 -1.362 2.939 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.357 -0.841 2.979 1.00 0.00 N ATOM 0 H HIS A 35 -6.264 2.666 5.629 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.630 1.057 5.372 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.909 0.704 6.667 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.158 -0.521 6.787 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.327 0.389 4.475 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.974 -1.963 2.137 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.646 -0.939 2.255 1.00 0.00 H new