USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 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 26 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 27 GLN : amide:sc= 0.153 K(o=0.15,f=-3.9!) USER MOD Set 2.1: A 15 CYS SG : rot -160:sc= -0.734 USER MOD Set 2.2: A 18 CYS SG : rot -131:sc= -0.906 USER MOD Set 2.3: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.4: A 31 HIS : no HE2:sc= -2.73! K(o=-5.1!,f=-9) USER MOD Set 2.5: A 35 HIS : no HD1:sc= -0.768 X(o=-5.1,f=-5.6) USER MOD Set 3.1: A 16 HIS :FLIP no HD1:sc= -0.294 F(o=-1,f=-0.29) USER MOD Set 3.2: A 32 GLN : amide:sc= 0.00135 X(o=-0.29,f=-0.3) USER MOD Single : A 11 ASN : amide:sc= -2.04! C(o=-2!,f=-8.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 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 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 THR OG1 : rot -72:sc= 0.591 USER MOD ----------------------------------------------------------------- ATOM 102 N ASN A 11 10.929 -1.626 -1.970 1.00 0.00 N ATOM 103 CA ASN A 11 10.110 -1.012 -0.932 1.00 0.00 C ATOM 104 C ASN A 11 10.089 -1.876 0.326 1.00 0.00 C ATOM 105 O ASN A 11 9.334 -2.843 0.432 1.00 0.00 O ATOM 106 CB ASN A 11 8.683 -0.796 -1.440 1.00 0.00 C ATOM 107 CG ASN A 11 8.601 0.303 -2.482 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.452 1.479 -2.151 1.00 0.00 O ATOM 109 ND2 ASN A 11 8.698 -0.078 -3.751 1.00 0.00 N ATOM 0 HA ASN A 11 10.549 -0.046 -0.681 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.307 -1.726 -1.866 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.035 -0.546 -0.600 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.650 0.616 -4.497 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.821 -1.064 -3.979 1.00 0.00 H new ATOM 116 N PRO A 12 10.936 -1.520 1.302 1.00 0.00 N ATOM 117 CA PRO A 12 11.033 -2.248 2.571 1.00 0.00 C ATOM 118 C PRO A 12 9.796 -2.062 3.442 1.00 0.00 C ATOM 119 O PRO A 12 9.676 -2.672 4.505 1.00 0.00 O ATOM 120 CB PRO A 12 12.260 -1.627 3.244 1.00 0.00 C ATOM 121 CG PRO A 12 12.362 -0.261 2.659 1.00 0.00 C ATOM 122 CD PRO A 12 11.865 -0.378 1.244 1.00 0.00 C ATOM 0 HA PRO A 12 11.113 -3.324 2.418 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.139 -1.586 4.327 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.159 -2.211 3.045 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.763 0.452 3.225 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.391 0.098 2.683 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.362 0.533 0.918 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.681 -0.559 0.545 1.00 0.00 H new ATOM 130 N TYR A 13 8.878 -1.217 2.986 1.00 0.00 N ATOM 131 CA TYR A 13 7.651 -0.949 3.725 1.00 0.00 C ATOM 132 C TYR A 13 6.423 -1.266 2.877 1.00 0.00 C ATOM 133 O TYR A 13 6.094 -0.532 1.945 1.00 0.00 O ATOM 134 CB TYR A 13 7.610 0.513 4.175 1.00 0.00 C ATOM 135 CG TYR A 13 8.841 0.946 4.939 1.00 0.00 C ATOM 136 CD1 TYR A 13 8.946 0.727 6.307 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.898 1.574 4.293 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.068 1.122 7.010 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.025 1.970 4.987 1.00 0.00 C ATOM 140 CZ TYR A 13 11.106 1.742 6.345 1.00 0.00 C ATOM 141 OH TYR A 13 12.226 2.137 7.040 1.00 0.00 O ATOM 0 H TYR A 13 8.961 -0.706 2.107 1.00 0.00 H new ATOM 0 HA TYR A 13 7.639 -1.593 4.604 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.493 1.151 3.299 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.731 0.667 4.801 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.137 0.240 6.830 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.838 1.756 3.230 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.132 0.947 8.074 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.839 2.456 4.469 1.00 0.00 H new ATOM 0 HH TYR A 13 12.862 2.556 6.424 1.00 0.00 H new ATOM 151 N GLU A 14 5.751 -2.364 3.207 1.00 0.00 N ATOM 152 CA GLU A 14 4.560 -2.779 2.475 1.00 0.00 C ATOM 153 C GLU A 14 3.354 -2.871 3.405 1.00 0.00 C ATOM 154 O GLU A 14 3.471 -3.311 4.549 1.00 0.00 O ATOM 155 CB GLU A 14 4.797 -4.128 1.794 1.00 0.00 C ATOM 156 CG GLU A 14 5.338 -4.010 0.379 1.00 0.00 C ATOM 157 CD GLU A 14 6.219 -5.182 -0.009 1.00 0.00 C ATOM 158 OE1 GLU A 14 5.771 -6.337 0.144 1.00 0.00 O ATOM 159 OE2 GLU A 14 7.356 -4.943 -0.466 1.00 0.00 O ATOM 0 H GLU A 14 6.011 -2.982 3.976 1.00 0.00 H new ATOM 0 HA GLU A 14 4.353 -2.027 1.713 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.497 -4.710 2.394 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.859 -4.683 1.770 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.504 -3.940 -0.320 1.00 0.00 H new ATOM 0 HG3 GLU A 14 5.909 -3.086 0.288 1.00 0.00 H new ATOM 166 N CYS A 15 2.196 -2.452 2.906 1.00 0.00 N ATOM 167 CA CYS A 15 0.968 -2.485 3.691 1.00 0.00 C ATOM 168 C CYS A 15 0.497 -3.921 3.904 1.00 0.00 C ATOM 169 O CYS A 15 0.318 -4.676 2.948 1.00 0.00 O ATOM 170 CB CYS A 15 -0.128 -1.675 2.997 1.00 0.00 C ATOM 171 SG CYS A 15 -1.629 -1.439 4.002 1.00 0.00 S ATOM 0 H CYS A 15 2.082 -2.085 1.961 1.00 0.00 H new ATOM 0 HA CYS A 15 1.177 -2.041 4.664 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.273 -0.698 2.727 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.401 -2.175 2.068 1.00 0.00 H new ATOM 0 HG CYS A 15 -2.627 -1.133 3.227 1.00 0.00 H new ATOM 176 N HIS A 16 0.298 -4.292 5.165 1.00 0.00 N ATOM 177 CA HIS A 16 -0.153 -5.637 5.504 1.00 0.00 C ATOM 178 C HIS A 16 -1.675 -5.728 5.456 1.00 0.00 C ATOM 179 O HIS A 16 -2.275 -6.583 6.106 1.00 0.00 O ATOM 180 CB HIS A 16 0.350 -6.031 6.893 1.00 0.00 C ATOM 181 CG HIS A 16 -0.093 -5.098 7.978 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.333 -4.708 8.358 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.786 -4.446 8.815 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.180 -3.837 9.409 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.108 -3.696 9.665 1.00 0.00 N flip ATOM 0 H HIS A 16 0.442 -3.680 5.968 1.00 0.00 H new ATOM 0 HA HIS A 16 0.258 -6.328 4.768 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.000 -7.037 7.125 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.439 -6.068 6.879 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.862 -4.534 8.781 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.983 -3.347 9.940 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.511 -3.108 10.395 1.00 0.00 H new ATOM 193 N GLU A 17 -2.292 -4.840 4.683 1.00 0.00 N ATOM 194 CA GLU A 17 -3.745 -4.821 4.552 1.00 0.00 C ATOM 195 C GLU A 17 -4.164 -5.056 3.104 1.00 0.00 C ATOM 196 O GLU A 17 -5.018 -5.897 2.822 1.00 0.00 O ATOM 197 CB GLU A 17 -4.305 -3.485 5.047 1.00 0.00 C ATOM 198 CG GLU A 17 -3.879 -3.133 6.462 1.00 0.00 C ATOM 199 CD GLU A 17 -4.699 -2.004 7.055 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.845 -2.261 7.479 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.194 -0.862 7.094 1.00 0.00 O ATOM 0 H GLU A 17 -1.810 -4.125 4.138 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.151 -5.627 5.164 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.982 -2.693 4.372 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.394 -3.518 5.002 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.971 -4.015 7.095 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.826 -2.850 6.461 1.00 0.00 H new ATOM 208 N CYS A 18 -3.558 -4.306 2.190 1.00 0.00 N ATOM 209 CA CYS A 18 -3.868 -4.430 0.771 1.00 0.00 C ATOM 210 C CYS A 18 -2.699 -5.051 0.011 1.00 0.00 C ATOM 211 O CYS A 18 -2.887 -5.931 -0.828 1.00 0.00 O ATOM 212 CB CYS A 18 -4.205 -3.060 0.179 1.00 0.00 C ATOM 213 SG CYS A 18 -2.834 -1.863 0.248 1.00 0.00 S ATOM 0 H CYS A 18 -2.849 -3.606 2.407 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.734 -5.085 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.508 -3.190 -0.860 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.061 -2.647 0.712 1.00 0.00 H new ATOM 0 HG CYS A 18 -3.266 -0.736 0.731 1.00 0.00 H new ATOM 218 N GLY A 19 -1.490 -4.585 0.312 1.00 0.00 N ATOM 219 CA GLY A 19 -0.308 -5.105 -0.350 1.00 0.00 C ATOM 220 C GLY A 19 0.483 -4.023 -1.058 1.00 0.00 C ATOM 221 O GLY A 19 1.246 -4.305 -1.983 1.00 0.00 O ATOM 0 H GLY A 19 -1.309 -3.857 1.003 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.330 -5.595 0.385 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.605 -5.865 -1.072 1.00 0.00 H new ATOM 225 N LYS A 20 0.303 -2.781 -0.624 1.00 0.00 N ATOM 226 CA LYS A 20 1.005 -1.651 -1.221 1.00 0.00 C ATOM 227 C LYS A 20 2.464 -1.620 -0.775 1.00 0.00 C ATOM 228 O LYS A 20 2.859 -2.346 0.136 1.00 0.00 O ATOM 229 CB LYS A 20 0.317 -0.338 -0.843 1.00 0.00 C ATOM 230 CG LYS A 20 0.418 0.733 -1.915 1.00 0.00 C ATOM 231 CD LYS A 20 -0.363 1.979 -1.534 1.00 0.00 C ATOM 232 CE LYS A 20 -0.902 2.696 -2.762 1.00 0.00 C ATOM 233 NZ LYS A 20 -1.170 4.136 -2.491 1.00 0.00 N ATOM 0 H LYS A 20 -0.324 -2.531 0.140 1.00 0.00 H new ATOM 0 HA LYS A 20 0.977 -1.769 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.735 -0.535 -0.637 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.757 0.041 0.079 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.465 0.993 -2.073 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.041 0.341 -2.859 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.190 1.705 -0.879 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.280 2.655 -0.970 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.185 2.607 -3.578 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.821 2.211 -3.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.536 4.589 -3.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.873 4.221 -1.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.288 4.605 -2.201 1.00 0.00 H new ATOM 247 N ALA A 21 3.258 -0.773 -1.422 1.00 0.00 N ATOM 248 CA ALA A 21 4.671 -0.645 -1.089 1.00 0.00 C ATOM 249 C ALA A 21 5.093 0.819 -1.039 1.00 0.00 C ATOM 250 O ALA A 21 4.603 1.643 -1.811 1.00 0.00 O ATOM 251 CB ALA A 21 5.521 -1.407 -2.095 1.00 0.00 C ATOM 0 H ALA A 21 2.946 -0.165 -2.180 1.00 0.00 H new ATOM 0 HA ALA A 21 4.826 -1.074 -0.099 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.574 -1.303 -1.834 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.246 -2.462 -2.079 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.353 -1.003 -3.093 1.00 0.00 H new ATOM 257 N PHE A 22 6.003 1.137 -0.125 1.00 0.00 N ATOM 258 CA PHE A 22 6.490 2.503 0.027 1.00 0.00 C ATOM 259 C PHE A 22 7.996 2.521 0.270 1.00 0.00 C ATOM 260 O PHE A 22 8.581 1.519 0.682 1.00 0.00 O ATOM 261 CB PHE A 22 5.767 3.199 1.182 1.00 0.00 C ATOM 262 CG PHE A 22 4.273 3.053 1.129 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.672 1.838 1.420 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.470 4.129 0.790 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.298 1.701 1.372 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.095 3.998 0.740 1.00 0.00 C ATOM 267 CZ PHE A 22 1.508 2.782 1.033 1.00 0.00 C ATOM 0 H PHE A 22 6.419 0.467 0.522 1.00 0.00 H new ATOM 0 HA PHE A 22 6.284 3.040 -0.899 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.131 2.792 2.126 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.021 4.259 1.173 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.284 0.989 1.687 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.924 5.082 0.562 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.842 0.749 1.600 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.480 4.845 0.472 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.434 2.677 0.997 1.00 0.00 H new ATOM 277 N SER A 23 8.618 3.666 0.012 1.00 0.00 N ATOM 278 CA SER A 23 10.057 3.814 0.199 1.00 0.00 C ATOM 279 C SER A 23 10.400 3.965 1.678 1.00 0.00 C ATOM 280 O SER A 23 11.267 3.263 2.200 1.00 0.00 O ATOM 281 CB SER A 23 10.572 5.025 -0.582 1.00 0.00 C ATOM 282 OG SER A 23 10.263 4.912 -1.960 1.00 0.00 O ATOM 0 H SER A 23 8.148 4.506 -0.327 1.00 0.00 H new ATOM 0 HA SER A 23 10.542 2.914 -0.178 1.00 0.00 H new ATOM 0 HB2 SER A 23 10.129 5.936 -0.180 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.651 5.112 -0.454 1.00 0.00 H new ATOM 0 HG SER A 23 10.601 5.699 -2.437 1.00 0.00 H new ATOM 288 N ARG A 24 9.714 4.885 2.347 1.00 0.00 N ATOM 289 CA ARG A 24 9.947 5.130 3.765 1.00 0.00 C ATOM 290 C ARG A 24 8.820 4.543 4.610 1.00 0.00 C ATOM 291 O ARG A 24 7.770 4.166 4.089 1.00 0.00 O ATOM 292 CB ARG A 24 10.069 6.631 4.032 1.00 0.00 C ATOM 293 CG ARG A 24 10.841 7.380 2.958 1.00 0.00 C ATOM 294 CD ARG A 24 11.574 8.582 3.533 1.00 0.00 C ATOM 295 NE ARG A 24 12.791 8.889 2.786 1.00 0.00 N ATOM 296 CZ ARG A 24 12.798 9.541 1.629 1.00 0.00 C ATOM 297 NH1 ARG A 24 11.659 9.952 1.088 1.00 0.00 N ATOM 298 NH2 ARG A 24 13.946 9.783 1.009 1.00 0.00 N ATOM 0 H ARG A 24 8.992 5.473 1.930 1.00 0.00 H new ATOM 0 HA ARG A 24 10.881 4.641 4.044 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.070 7.059 4.115 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.561 6.782 4.993 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.558 6.707 2.487 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.154 7.710 2.179 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.913 9.449 3.522 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.827 8.388 4.575 1.00 0.00 H new ATOM 0 HE ARG A 24 13.684 8.586 3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.774 9.768 1.561 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.668 10.453 0.199 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.824 9.468 1.421 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.950 10.284 0.120 1.00 0.00 H new ATOM 312 N LYS A 25 9.045 4.468 5.917 1.00 0.00 N ATOM 313 CA LYS A 25 8.049 3.928 6.836 1.00 0.00 C ATOM 314 C LYS A 25 6.809 4.815 6.877 1.00 0.00 C ATOM 315 O LYS A 25 5.682 4.326 6.801 1.00 0.00 O ATOM 316 CB LYS A 25 8.641 3.794 8.241 1.00 0.00 C ATOM 317 CG LYS A 25 7.632 3.352 9.286 1.00 0.00 C ATOM 318 CD LYS A 25 7.520 1.838 9.348 1.00 0.00 C ATOM 319 CE LYS A 25 6.160 1.400 9.870 1.00 0.00 C ATOM 320 NZ LYS A 25 6.143 -0.045 10.231 1.00 0.00 N ATOM 0 H LYS A 25 9.909 4.774 6.365 1.00 0.00 H new ATOM 0 HA LYS A 25 7.756 2.942 6.477 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.461 3.077 8.214 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.065 4.752 8.540 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.926 3.736 10.263 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.657 3.781 9.056 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.682 1.419 8.355 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.304 1.440 9.993 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.898 1.996 10.744 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.401 1.594 9.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.199 -0.304 10.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 6.368 -0.615 9.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.850 -0.226 10.972 1.00 0.00 H new ATOM 334 N TYR A 26 7.025 6.120 6.997 1.00 0.00 N ATOM 335 CA TYR A 26 5.924 7.075 7.049 1.00 0.00 C ATOM 336 C TYR A 26 5.074 6.997 5.785 1.00 0.00 C ATOM 337 O TYR A 26 3.847 7.066 5.844 1.00 0.00 O ATOM 338 CB TYR A 26 6.462 8.496 7.228 1.00 0.00 C ATOM 339 CG TYR A 26 6.663 9.236 5.925 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.829 9.078 5.187 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.687 10.094 5.433 1.00 0.00 C ATOM 342 CE1 TYR A 26 8.018 9.753 3.996 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.866 10.771 4.243 1.00 0.00 C ATOM 344 CZ TYR A 26 7.033 10.598 3.528 1.00 0.00 C ATOM 345 OH TYR A 26 7.216 11.272 2.342 1.00 0.00 O ATOM 0 H TYR A 26 7.952 6.541 7.060 1.00 0.00 H new ATOM 0 HA TYR A 26 5.296 6.820 7.903 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.771 9.061 7.854 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.412 8.451 7.761 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.601 8.416 5.550 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.773 10.234 5.991 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.931 9.620 3.435 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.096 11.433 3.874 1.00 0.00 H new ATOM 0 HH TYR A 26 6.428 11.824 2.155 1.00 0.00 H new ATOM 355 N GLN A 27 5.738 6.851 4.642 1.00 0.00 N ATOM 356 CA GLN A 27 5.044 6.763 3.362 1.00 0.00 C ATOM 357 C GLN A 27 3.968 5.683 3.400 1.00 0.00 C ATOM 358 O GLN A 27 2.971 5.760 2.680 1.00 0.00 O ATOM 359 CB GLN A 27 6.038 6.470 2.238 1.00 0.00 C ATOM 360 CG GLN A 27 6.987 7.623 1.949 1.00 0.00 C ATOM 361 CD GLN A 27 7.760 7.433 0.659 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.620 6.414 -0.018 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.581 8.417 0.310 1.00 0.00 N ATOM 0 H GLN A 27 6.754 6.791 4.576 1.00 0.00 H new ATOM 0 HA GLN A 27 4.564 7.723 3.171 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.621 5.587 2.501 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.486 6.228 1.330 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.419 8.551 1.894 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.689 7.727 2.777 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.666 9.244 0.901 1.00 0.00 H new ATOM 0 HE22 GLN A 27 9.126 8.346 -0.549 1.00 0.00 H new ATOM 372 N LEU A 28 4.176 4.677 4.242 1.00 0.00 N ATOM 373 CA LEU A 28 3.223 3.580 4.373 1.00 0.00 C ATOM 374 C LEU A 28 2.130 3.925 5.380 1.00 0.00 C ATOM 375 O LEU A 28 0.944 3.728 5.114 1.00 0.00 O ATOM 376 CB LEU A 28 3.944 2.301 4.804 1.00 0.00 C ATOM 377 CG LEU A 28 3.081 1.243 5.492 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.832 0.958 4.672 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.878 -0.033 5.714 1.00 0.00 C ATOM 0 H LEU A 28 4.996 4.598 4.844 1.00 0.00 H new ATOM 0 HA LEU A 28 2.757 3.418 3.401 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.401 1.851 3.923 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.755 2.575 5.479 1.00 0.00 H new ATOM 0 HG LEU A 28 2.773 1.628 6.464 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.230 0.203 5.177 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.250 1.874 4.565 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.120 0.593 3.686 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.248 -0.775 6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.216 -0.422 4.754 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.742 0.182 6.343 1.00 0.00 H new ATOM 391 N ILE A 29 2.538 4.442 6.534 1.00 0.00 N ATOM 392 CA ILE A 29 1.593 4.817 7.578 1.00 0.00 C ATOM 393 C ILE A 29 0.482 5.702 7.022 1.00 0.00 C ATOM 394 O ILE A 29 -0.701 5.442 7.242 1.00 0.00 O ATOM 395 CB ILE A 29 2.295 5.557 8.732 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.006 4.560 9.649 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.290 6.386 9.519 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.280 3.999 9.059 1.00 0.00 C ATOM 0 H ILE A 29 3.516 4.611 6.769 1.00 0.00 H new ATOM 0 HA ILE A 29 1.160 3.892 7.960 1.00 0.00 H new ATOM 0 HB ILE A 29 3.042 6.230 8.311 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.238 5.050 10.595 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.327 3.738 9.874 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.801 6.903 10.331 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.826 7.118 8.858 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.522 5.731 9.932 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.730 3.300 9.764 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.052 3.480 8.128 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.978 4.812 8.859 1.00 0.00 H new ATOM 410 N SER A 30 0.872 6.748 6.300 1.00 0.00 N ATOM 411 CA SER A 30 -0.091 7.672 5.714 1.00 0.00 C ATOM 412 C SER A 30 -1.151 6.920 4.915 1.00 0.00 C ATOM 413 O SER A 30 -2.305 7.343 4.838 1.00 0.00 O ATOM 414 CB SER A 30 0.623 8.681 4.812 1.00 0.00 C ATOM 415 OG SER A 30 -0.127 9.877 4.690 1.00 0.00 O ATOM 0 H SER A 30 1.847 6.976 6.107 1.00 0.00 H new ATOM 0 HA SER A 30 -0.585 8.206 6.526 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.608 8.906 5.221 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.780 8.244 3.826 1.00 0.00 H new ATOM 0 HG SER A 30 0.352 10.506 4.110 1.00 0.00 H new ATOM 421 N HIS A 31 -0.751 5.799 4.322 1.00 0.00 N ATOM 422 CA HIS A 31 -1.665 4.986 3.529 1.00 0.00 C ATOM 423 C HIS A 31 -2.593 4.176 4.430 1.00 0.00 C ATOM 424 O HIS A 31 -3.802 4.127 4.206 1.00 0.00 O ATOM 425 CB HIS A 31 -0.881 4.048 2.610 1.00 0.00 C ATOM 426 CG HIS A 31 -1.736 3.022 1.931 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.416 3.268 0.756 1.00 0.00 N ATOM 428 CD2 HIS A 31 -2.017 1.742 2.266 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.080 2.183 0.400 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.854 1.242 1.299 1.00 0.00 N ATOM 0 H HIS A 31 0.200 5.434 4.376 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.272 5.656 2.920 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.368 4.640 1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.112 3.540 3.193 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.407 4.149 0.243 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.651 1.212 3.133 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.702 2.082 -0.477 1.00 0.00 H new ATOM 438 N GLN A 32 -2.018 3.543 5.447 1.00 0.00 N ATOM 439 CA GLN A 32 -2.794 2.735 6.380 1.00 0.00 C ATOM 440 C GLN A 32 -3.994 3.514 6.908 1.00 0.00 C ATOM 441 O GLN A 32 -4.988 2.927 7.334 1.00 0.00 O ATOM 442 CB GLN A 32 -1.914 2.278 7.545 1.00 0.00 C ATOM 443 CG GLN A 32 -0.720 1.442 7.115 1.00 0.00 C ATOM 444 CD GLN A 32 -0.157 0.603 8.246 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.278 1.132 9.269 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.163 -0.713 8.067 1.00 0.00 N ATOM 0 H GLN A 32 -1.018 3.574 5.646 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.161 1.859 5.845 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.557 3.155 8.085 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.520 1.699 8.242 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.016 0.788 6.295 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.060 2.100 6.732 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.533 -1.108 7.203 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.203 -1.328 8.794 1.00 0.00 H new ATOM 455 N ARG A 33 -3.893 4.839 6.877 1.00 0.00 N ATOM 456 CA ARG A 33 -4.969 5.699 7.353 1.00 0.00 C ATOM 457 C ARG A 33 -6.265 5.418 6.598 1.00 0.00 C ATOM 458 O ARG A 33 -7.359 5.570 7.141 1.00 0.00 O ATOM 459 CB ARG A 33 -4.583 7.171 7.195 1.00 0.00 C ATOM 460 CG ARG A 33 -3.225 7.511 7.787 1.00 0.00 C ATOM 461 CD ARG A 33 -3.223 7.362 9.300 1.00 0.00 C ATOM 462 NE ARG A 33 -3.602 8.601 9.973 1.00 0.00 N ATOM 463 CZ ARG A 33 -2.768 9.617 10.167 1.00 0.00 C ATOM 464 NH1 ARG A 33 -1.515 9.541 9.741 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.188 10.712 10.787 1.00 0.00 N ATOM 0 H ARG A 33 -3.076 5.340 6.527 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.130 5.484 8.409 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.582 7.426 6.135 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.343 7.790 7.671 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.465 6.859 7.355 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.957 8.533 7.521 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.913 6.568 9.587 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.231 7.058 9.633 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.559 8.692 10.313 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.189 8.701 9.263 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.877 10.322 9.891 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.152 10.774 11.115 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -2.547 11.492 10.936 1.00 0.00 H new ATOM 479 N THR A 34 -6.133 5.007 5.340 1.00 0.00 N ATOM 480 CA THR A 34 -7.292 4.706 4.509 1.00 0.00 C ATOM 481 C THR A 34 -8.004 3.447 4.992 1.00 0.00 C ATOM 482 O THR A 34 -9.197 3.266 4.751 1.00 0.00 O ATOM 483 CB THR A 34 -6.892 4.521 3.033 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.227 3.265 2.859 1.00 0.00 O ATOM 485 CG2 THR A 34 -5.982 5.650 2.574 1.00 0.00 C ATOM 0 H THR A 34 -5.235 4.875 4.875 1.00 0.00 H new ATOM 0 HA THR A 34 -7.969 5.557 4.591 1.00 0.00 H new ATOM 0 HB THR A 34 -7.799 4.538 2.429 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.332 3.311 3.255 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.713 5.498 1.529 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.502 6.602 2.680 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.079 5.660 3.184 1.00 0.00 H new ATOM 493 N HIS A 35 -7.264 2.581 5.677 1.00 0.00 N ATOM 494 CA HIS A 35 -7.825 1.339 6.196 1.00 0.00 C ATOM 495 C HIS A 35 -8.448 1.557 7.572 1.00 0.00 C ATOM 496 O HIS A 35 -8.862 0.606 8.234 1.00 0.00 O ATOM 497 CB HIS A 35 -6.745 0.260 6.277 1.00 0.00 C ATOM 498 CG HIS A 35 -6.367 -0.311 4.945 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.226 -1.073 4.182 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.215 -0.227 4.240 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.618 -1.434 3.066 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.396 -0.933 3.076 1.00 0.00 N ATOM 0 H HIS A 35 -6.275 2.717 5.885 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.606 1.009 5.511 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.857 0.681 6.748 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.096 -0.546 6.922 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.319 0.298 4.538 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.047 -2.036 2.279 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -4.700 -1.051 2.339 1.00 0.00 H new