USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 187 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 -10:sc= -3.32 USER MOD Set 1.2: A 18 CYS SG : rot -50:sc= -0.443 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -5.83! C(o=-14!,f=-15!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.11! C(o=-14!,f=-13!) USER MOD Set 2.1: A 13 HIS : no HD1:sc= -3.44! C(o=-3.4!,f=-3.7!) USER MOD Set 2.2: A 25 ASN : amide:sc= 0.0134 X(o=-3.4,f=-3.7) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.201 K(o=-0.2,f=-3.4!) USER MOD Single : A 32 GLN : amide:sc= -0.255 K(o=-0.26,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.834 -8.777 -0.594 1.00 0.00 N ATOM 125 CA PRO A 12 -2.272 -8.414 -1.945 1.00 0.00 C ATOM 126 C PRO A 12 -2.237 -6.908 -2.181 1.00 0.00 C ATOM 127 O PRO A 12 -2.667 -6.424 -3.229 1.00 0.00 O ATOM 128 CB PRO A 12 -3.711 -8.932 -2.002 1.00 0.00 C ATOM 129 CG PRO A 12 -4.163 -8.952 -0.582 1.00 0.00 C ATOM 130 CD PRO A 12 -2.944 -9.277 0.235 1.00 0.00 C ATOM 0 HA PRO A 12 -1.622 -8.836 -2.712 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.342 -8.283 -2.609 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.757 -9.926 -2.446 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.582 -7.988 -0.292 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.944 -9.697 -0.431 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.971 -8.787 1.209 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.857 -10.348 0.419 1.00 0.00 H new ATOM 138 N HIS A 13 -1.723 -6.172 -1.201 1.00 0.00 N ATOM 139 CA HIS A 13 -1.631 -4.720 -1.303 1.00 0.00 C ATOM 140 C HIS A 13 -0.394 -4.201 -0.577 1.00 0.00 C ATOM 141 O HIS A 13 -0.362 -4.149 0.652 1.00 0.00 O ATOM 142 CB HIS A 13 -2.887 -4.067 -0.726 1.00 0.00 C ATOM 143 CG HIS A 13 -4.141 -4.421 -1.466 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.416 -3.970 -2.740 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.194 -5.190 -1.105 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.586 -4.444 -3.129 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.079 -5.188 -2.155 1.00 0.00 N ATOM 0 H HIS A 13 -1.364 -6.557 -0.327 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.547 -4.459 -2.358 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.994 -4.364 0.317 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.762 -2.984 -0.738 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.316 -5.709 -0.166 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.059 -4.255 -4.081 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.972 -5.681 -2.179 1.00 0.00 H new ATOM 155 N GLU A 14 0.621 -3.820 -1.345 1.00 0.00 N ATOM 156 CA GLU A 14 1.861 -3.307 -0.773 1.00 0.00 C ATOM 157 C GLU A 14 1.978 -1.801 -0.990 1.00 0.00 C ATOM 158 O GLU A 14 1.502 -1.268 -1.993 1.00 0.00 O ATOM 159 CB GLU A 14 3.066 -4.018 -1.391 1.00 0.00 C ATOM 160 CG GLU A 14 4.258 -4.123 -0.454 1.00 0.00 C ATOM 161 CD GLU A 14 5.246 -5.190 -0.884 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.365 -5.430 -2.103 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.899 -5.784 -0.001 1.00 0.00 O ATOM 0 H GLU A 14 0.610 -3.857 -2.364 1.00 0.00 H new ATOM 0 HA GLU A 14 1.844 -3.502 0.299 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.767 -5.020 -1.699 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.369 -3.485 -2.292 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.766 -3.160 -0.409 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.905 -4.345 0.553 1.00 0.00 H new ATOM 170 N CYS A 15 2.614 -1.120 -0.042 1.00 0.00 N ATOM 171 CA CYS A 15 2.794 0.324 -0.127 1.00 0.00 C ATOM 172 C CYS A 15 4.131 0.668 -0.779 1.00 0.00 C ATOM 173 O CYS A 15 5.167 0.698 -0.116 1.00 0.00 O ATOM 174 CB CYS A 15 2.717 0.951 1.266 1.00 0.00 C ATOM 175 SG CYS A 15 2.401 2.745 1.257 1.00 0.00 S ATOM 0 H CYS A 15 3.013 -1.546 0.794 1.00 0.00 H new ATOM 0 HA CYS A 15 1.993 0.729 -0.745 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.928 0.457 1.832 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.653 0.760 1.791 1.00 0.00 H new ATOM 0 HG CYS A 15 2.510 3.199 0.044 1.00 0.00 H new ATOM 180 N ARG A 16 4.098 0.928 -2.082 1.00 0.00 N ATOM 181 CA ARG A 16 5.305 1.269 -2.824 1.00 0.00 C ATOM 182 C ARG A 16 5.984 2.496 -2.222 1.00 0.00 C ATOM 183 O ARG A 16 7.126 2.810 -2.556 1.00 0.00 O ATOM 184 CB ARG A 16 4.970 1.528 -4.294 1.00 0.00 C ATOM 185 CG ARG A 16 6.196 1.683 -5.180 1.00 0.00 C ATOM 186 CD ARG A 16 6.911 0.356 -5.378 1.00 0.00 C ATOM 187 NE ARG A 16 8.228 0.529 -5.987 1.00 0.00 N ATOM 188 CZ ARG A 16 8.421 0.662 -7.294 1.00 0.00 C ATOM 189 NH1 ARG A 16 7.389 0.642 -8.126 1.00 0.00 N ATOM 190 NH2 ARG A 16 9.649 0.816 -7.772 1.00 0.00 N ATOM 0 H ARG A 16 3.248 0.909 -2.645 1.00 0.00 H new ATOM 0 HA ARG A 16 5.992 0.425 -2.759 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.362 0.705 -4.670 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.364 2.431 -4.366 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.898 2.085 -6.148 1.00 0.00 H new ATOM 0 HG3 ARG A 16 6.881 2.403 -4.733 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.020 -0.144 -4.416 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.303 -0.293 -6.008 1.00 0.00 H new ATOM 0 HE ARG A 16 9.044 0.549 -5.375 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.443 0.524 -7.763 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.541 0.744 -9.129 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.446 0.832 -7.135 1.00 0.00 H new ATOM 0 HH22 ARG A 16 9.796 0.918 -8.776 1.00 0.00 H new ATOM 204 N GLU A 17 5.273 3.185 -1.336 1.00 0.00 N ATOM 205 CA GLU A 17 5.807 4.378 -0.689 1.00 0.00 C ATOM 206 C GLU A 17 6.870 4.008 0.342 1.00 0.00 C ATOM 207 O GLU A 17 8.001 4.489 0.284 1.00 0.00 O ATOM 208 CB GLU A 17 4.682 5.168 -0.018 1.00 0.00 C ATOM 209 CG GLU A 17 3.623 5.662 -0.988 1.00 0.00 C ATOM 210 CD GLU A 17 4.031 6.939 -1.697 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.247 7.145 -1.894 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.135 7.732 -2.056 1.00 0.00 O ATOM 0 H GLU A 17 4.326 2.938 -1.049 1.00 0.00 H new ATOM 0 HA GLU A 17 6.270 5.000 -1.455 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.208 4.539 0.736 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.111 6.023 0.504 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.424 4.887 -1.729 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.692 5.833 -0.448 1.00 0.00 H new ATOM 219 N CYS A 18 6.496 3.150 1.286 1.00 0.00 N ATOM 220 CA CYS A 18 7.415 2.716 2.332 1.00 0.00 C ATOM 221 C CYS A 18 7.739 1.232 2.188 1.00 0.00 C ATOM 222 O CYS A 18 8.888 0.819 2.340 1.00 0.00 O ATOM 223 CB CYS A 18 6.813 2.986 3.712 1.00 0.00 C ATOM 224 SG CYS A 18 5.203 2.182 3.992 1.00 0.00 S ATOM 0 H CYS A 18 5.563 2.742 1.348 1.00 0.00 H new ATOM 0 HA CYS A 18 8.340 3.284 2.229 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.514 2.647 4.475 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.697 4.062 3.842 1.00 0.00 H new ATOM 0 HG CYS A 18 4.407 2.448 3.000 1.00 0.00 H new ATOM 229 N GLY A 19 6.718 0.433 1.892 1.00 0.00 N ATOM 230 CA GLY A 19 6.915 -0.995 1.733 1.00 0.00 C ATOM 231 C GLY A 19 5.981 -1.810 2.606 1.00 0.00 C ATOM 232 O GLY A 19 6.142 -3.024 2.736 1.00 0.00 O ATOM 0 H GLY A 19 5.758 0.750 1.760 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.760 -1.266 0.689 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.947 -1.246 1.978 1.00 0.00 H new ATOM 236 N LYS A 20 5.003 -1.143 3.207 1.00 0.00 N ATOM 237 CA LYS A 20 4.039 -1.812 4.073 1.00 0.00 C ATOM 238 C LYS A 20 3.157 -2.765 3.272 1.00 0.00 C ATOM 239 O LYS A 20 3.226 -2.804 2.044 1.00 0.00 O ATOM 240 CB LYS A 20 3.169 -0.780 4.795 1.00 0.00 C ATOM 241 CG LYS A 20 3.762 -0.296 6.107 1.00 0.00 C ATOM 242 CD LYS A 20 2.693 0.265 7.029 1.00 0.00 C ATOM 243 CE LYS A 20 3.094 0.137 8.491 1.00 0.00 C ATOM 244 NZ LYS A 20 4.050 1.202 8.899 1.00 0.00 N ATOM 0 H LYS A 20 4.856 -0.138 3.111 1.00 0.00 H new ATOM 0 HA LYS A 20 4.593 -2.392 4.811 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.015 0.076 4.138 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.188 -1.215 4.988 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.274 -1.121 6.602 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.511 0.471 5.908 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.518 1.314 6.789 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.753 -0.261 6.861 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.204 0.189 9.118 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.546 -0.841 8.659 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.299 1.080 9.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.910 1.137 8.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.610 2.134 8.763 1.00 0.00 H new ATOM 258 N SER A 21 2.329 -3.530 3.976 1.00 0.00 N ATOM 259 CA SER A 21 1.435 -4.484 3.331 1.00 0.00 C ATOM 260 C SER A 21 0.112 -4.585 4.084 1.00 0.00 C ATOM 261 O SER A 21 0.090 -4.701 5.309 1.00 0.00 O ATOM 262 CB SER A 21 2.097 -5.861 3.252 1.00 0.00 C ATOM 263 OG SER A 21 2.130 -6.485 4.524 1.00 0.00 O ATOM 0 H SER A 21 2.259 -3.508 4.993 1.00 0.00 H new ATOM 0 HA SER A 21 1.231 -4.128 2.321 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.552 -6.490 2.549 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.112 -5.759 2.867 1.00 0.00 H new ATOM 0 HG SER A 21 2.556 -7.364 4.446 1.00 0.00 H new ATOM 269 N PHE A 22 -0.989 -4.540 3.341 1.00 0.00 N ATOM 270 CA PHE A 22 -2.317 -4.625 3.937 1.00 0.00 C ATOM 271 C PHE A 22 -3.153 -5.702 3.253 1.00 0.00 C ATOM 272 O PHE A 22 -3.318 -5.693 2.033 1.00 0.00 O ATOM 273 CB PHE A 22 -3.029 -3.274 3.843 1.00 0.00 C ATOM 274 CG PHE A 22 -2.218 -2.129 4.380 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.134 -1.638 3.670 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.540 -1.545 5.594 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.386 -0.586 4.163 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.795 -0.492 6.091 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.718 -0.011 5.374 1.00 0.00 C ATOM 0 H PHE A 22 -0.988 -4.445 2.325 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.200 -4.894 4.987 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.277 -3.075 2.800 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.970 -3.330 4.390 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.871 -2.082 2.721 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.382 -1.916 6.159 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.458 -0.214 3.602 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.055 -0.046 7.040 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.136 0.813 5.759 1.00 0.00 H new ATOM 289 N SER A 23 -3.676 -6.630 4.047 1.00 0.00 N ATOM 290 CA SER A 23 -4.491 -7.718 3.518 1.00 0.00 C ATOM 291 C SER A 23 -5.643 -7.174 2.678 1.00 0.00 C ATOM 292 O SER A 23 -6.142 -7.849 1.777 1.00 0.00 O ATOM 293 CB SER A 23 -5.039 -8.575 4.661 1.00 0.00 C ATOM 294 OG SER A 23 -4.142 -9.623 4.987 1.00 0.00 O ATOM 0 H SER A 23 -3.550 -6.651 5.059 1.00 0.00 H new ATOM 0 HA SER A 23 -3.859 -8.336 2.880 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.209 -7.951 5.539 1.00 0.00 H new ATOM 0 HB3 SER A 23 -6.004 -8.994 4.376 1.00 0.00 H new ATOM 0 HG SER A 23 -4.514 -10.155 5.721 1.00 0.00 H new ATOM 300 N PHE A 24 -6.061 -5.949 2.980 1.00 0.00 N ATOM 301 CA PHE A 24 -7.154 -5.314 2.254 1.00 0.00 C ATOM 302 C PHE A 24 -6.693 -4.012 1.605 1.00 0.00 C ATOM 303 O PHE A 24 -5.773 -3.356 2.091 1.00 0.00 O ATOM 304 CB PHE A 24 -8.328 -5.039 3.196 1.00 0.00 C ATOM 305 CG PHE A 24 -9.186 -6.245 3.453 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.648 -7.383 4.032 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.529 -6.241 3.116 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.434 -8.495 4.269 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.321 -7.350 3.351 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.773 -8.477 3.929 1.00 0.00 C ATOM 0 H PHE A 24 -5.659 -5.377 3.723 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.479 -5.996 1.468 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.942 -4.668 4.146 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.946 -4.247 2.772 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.602 -7.401 4.301 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.963 -5.361 2.664 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.002 -9.377 4.719 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.367 -7.334 3.083 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.390 -9.344 4.115 1.00 0.00 H new ATOM 320 N ASN A 25 -7.339 -3.646 0.503 1.00 0.00 N ATOM 321 CA ASN A 25 -6.995 -2.424 -0.214 1.00 0.00 C ATOM 322 C ASN A 25 -7.380 -1.190 0.597 1.00 0.00 C ATOM 323 O ASN A 25 -6.532 -0.363 0.929 1.00 0.00 O ATOM 324 CB ASN A 25 -7.694 -2.392 -1.575 1.00 0.00 C ATOM 325 CG ASN A 25 -7.411 -1.114 -2.341 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.268 -0.236 -2.443 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.204 -1.004 -2.883 1.00 0.00 N ATOM 0 H ASN A 25 -8.103 -4.178 0.087 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.916 -2.414 -0.367 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.369 -3.247 -2.168 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.769 -2.495 -1.430 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.956 -0.166 -3.409 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.525 -1.757 -2.773 1.00 0.00 H new ATOM 334 N SER A 26 -8.666 -1.075 0.912 1.00 0.00 N ATOM 335 CA SER A 26 -9.166 0.059 1.682 1.00 0.00 C ATOM 336 C SER A 26 -8.146 0.496 2.729 1.00 0.00 C ATOM 337 O SER A 26 -7.976 1.687 2.985 1.00 0.00 O ATOM 338 CB SER A 26 -10.489 -0.301 2.360 1.00 0.00 C ATOM 339 OG SER A 26 -10.332 -1.412 3.226 1.00 0.00 O ATOM 0 H SER A 26 -9.381 -1.753 0.646 1.00 0.00 H new ATOM 0 HA SER A 26 -9.333 0.888 0.995 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.857 0.556 2.925 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.239 -0.529 1.603 1.00 0.00 H new ATOM 0 HG SER A 26 -11.191 -1.621 3.649 1.00 0.00 H new ATOM 345 N GLN A 27 -7.471 -0.478 3.331 1.00 0.00 N ATOM 346 CA GLN A 27 -6.469 -0.195 4.352 1.00 0.00 C ATOM 347 C GLN A 27 -5.276 0.543 3.753 1.00 0.00 C ATOM 348 O GLN A 27 -4.998 1.688 4.111 1.00 0.00 O ATOM 349 CB GLN A 27 -6.001 -1.493 5.012 1.00 0.00 C ATOM 350 CG GLN A 27 -7.127 -2.291 5.650 1.00 0.00 C ATOM 351 CD GLN A 27 -6.619 -3.390 6.563 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.887 -4.571 6.340 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.881 -3.006 7.598 1.00 0.00 N ATOM 0 H GLN A 27 -7.600 -1.470 3.130 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.927 0.443 5.107 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.506 -2.113 4.265 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.258 -1.256 5.773 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.767 -1.617 6.220 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.744 -2.731 4.867 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.684 -2.016 7.744 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.511 -3.701 8.247 1.00 0.00 H new ATOM 362 N LEU A 28 -4.574 -0.119 2.840 1.00 0.00 N ATOM 363 CA LEU A 28 -3.410 0.474 2.191 1.00 0.00 C ATOM 364 C LEU A 28 -3.708 1.899 1.736 1.00 0.00 C ATOM 365 O LEU A 28 -2.819 2.750 1.708 1.00 0.00 O ATOM 366 CB LEU A 28 -2.980 -0.376 0.995 1.00 0.00 C ATOM 367 CG LEU A 28 -1.944 0.252 0.062 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.675 0.593 0.827 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.635 -0.682 -1.098 1.00 0.00 C ATOM 0 H LEU A 28 -4.791 -1.067 2.532 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.597 0.506 2.916 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.578 -1.317 1.370 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.867 -0.618 0.410 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.359 1.175 -0.342 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.051 1.039 0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.909 1.300 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.256 -0.315 1.260 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.896 -0.218 -1.751 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.240 -1.622 -0.713 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.547 -0.876 -1.662 1.00 0.00 H new ATOM 381 N ILE A 29 -4.964 2.152 1.383 1.00 0.00 N ATOM 382 CA ILE A 29 -5.379 3.475 0.933 1.00 0.00 C ATOM 383 C ILE A 29 -5.375 4.474 2.085 1.00 0.00 C ATOM 384 O ILE A 29 -4.929 5.611 1.934 1.00 0.00 O ATOM 385 CB ILE A 29 -6.783 3.440 0.303 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.891 2.283 -0.693 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.090 4.764 -0.380 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.461 2.652 -2.096 1.00 0.00 C ATOM 0 H ILE A 29 -5.712 1.458 1.400 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.659 3.792 0.178 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.516 3.283 1.094 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.279 1.452 -0.341 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.922 1.931 -0.718 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.086 4.724 -0.821 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.050 5.570 0.353 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.354 4.949 -1.163 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.564 1.785 -2.748 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.089 3.462 -2.468 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.420 2.976 -2.084 1.00 0.00 H new ATOM 400 N VAL A 30 -5.875 4.040 3.238 1.00 0.00 N ATOM 401 CA VAL A 30 -5.927 4.895 4.418 1.00 0.00 C ATOM 402 C VAL A 30 -4.528 5.176 4.956 1.00 0.00 C ATOM 403 O VAL A 30 -4.295 6.195 5.608 1.00 0.00 O ATOM 404 CB VAL A 30 -6.776 4.259 5.535 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.749 5.125 6.785 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.204 4.040 5.059 1.00 0.00 C ATOM 0 H VAL A 30 -6.250 3.102 3.380 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.389 5.832 4.109 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.348 3.288 5.785 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.354 4.660 7.563 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.722 5.226 7.136 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.152 6.111 6.553 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.790 3.590 5.861 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.645 4.997 4.780 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.202 3.376 4.195 1.00 0.00 H new ATOM 416 N HIS A 31 -3.600 4.267 4.677 1.00 0.00 N ATOM 417 CA HIS A 31 -2.222 4.418 5.131 1.00 0.00 C ATOM 418 C HIS A 31 -1.444 5.350 4.208 1.00 0.00 C ATOM 419 O HIS A 31 -0.770 6.272 4.666 1.00 0.00 O ATOM 420 CB HIS A 31 -1.532 3.055 5.198 1.00 0.00 C ATOM 421 CG HIS A 31 -0.037 3.138 5.186 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.707 3.473 6.298 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.853 2.926 4.189 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.990 3.465 5.984 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.106 3.136 4.711 1.00 0.00 N ATOM 0 H HIS A 31 -3.777 3.419 4.139 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.241 4.857 6.129 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.852 2.540 6.104 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.861 2.449 4.354 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.621 2.644 3.172 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.806 3.690 6.655 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.984 3.051 4.198 1.00 0.00 H new ATOM 433 N GLN A 32 -1.541 5.102 2.906 1.00 0.00 N ATOM 434 CA GLN A 32 -0.845 5.918 1.918 1.00 0.00 C ATOM 435 C GLN A 32 -1.132 7.400 2.138 1.00 0.00 C ATOM 436 O GLN A 32 -0.344 8.260 1.744 1.00 0.00 O ATOM 437 CB GLN A 32 -1.260 5.511 0.504 1.00 0.00 C ATOM 438 CG GLN A 32 -0.558 4.260 0.001 1.00 0.00 C ATOM 439 CD GLN A 32 -0.448 4.220 -1.511 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.434 5.259 -2.171 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.369 3.017 -2.067 1.00 0.00 N ATOM 0 H GLN A 32 -2.095 4.342 2.511 1.00 0.00 H new ATOM 0 HA GLN A 32 0.226 5.751 2.036 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.337 5.346 0.484 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.051 6.335 -0.179 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.440 4.209 0.436 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.101 3.380 0.345 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.384 2.182 -1.481 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.293 2.927 -3.080 1.00 0.00 H new ATOM 450 N ARG A 33 -2.265 7.691 2.768 1.00 0.00 N ATOM 451 CA ARG A 33 -2.657 9.069 3.039 1.00 0.00 C ATOM 452 C ARG A 33 -1.648 9.750 3.960 1.00 0.00 C ATOM 453 O ARG A 33 -1.723 10.957 4.193 1.00 0.00 O ATOM 454 CB ARG A 33 -4.050 9.112 3.669 1.00 0.00 C ATOM 455 CG ARG A 33 -5.044 8.168 3.014 1.00 0.00 C ATOM 456 CD ARG A 33 -6.474 8.656 3.189 1.00 0.00 C ATOM 457 NE ARG A 33 -6.680 9.974 2.595 1.00 0.00 N ATOM 458 CZ ARG A 33 -6.717 10.192 1.286 1.00 0.00 C ATOM 459 NH1 ARG A 33 -6.564 9.185 0.438 1.00 0.00 N ATOM 460 NH2 ARG A 33 -6.908 11.421 0.822 1.00 0.00 N ATOM 0 H ARG A 33 -2.928 6.991 3.101 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.679 9.607 2.091 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.969 8.863 4.727 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.435 10.130 3.609 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.816 8.078 1.952 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.942 7.173 3.447 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.159 7.942 2.732 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.716 8.695 4.251 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.802 10.771 3.220 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -6.417 8.239 0.791 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -6.593 9.356 -0.567 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.026 12.199 1.471 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.936 11.588 -0.184 1.00 0.00 H new ATOM 474 N ILE A 34 -0.708 8.969 4.479 1.00 0.00 N ATOM 475 CA ILE A 34 0.315 9.497 5.373 1.00 0.00 C ATOM 476 C ILE A 34 1.508 10.033 4.589 1.00 0.00 C ATOM 477 O ILE A 34 2.231 10.911 5.061 1.00 0.00 O ATOM 478 CB ILE A 34 0.806 8.424 6.363 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.792 7.478 5.676 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.373 7.648 6.931 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.364 6.425 6.599 1.00 0.00 C ATOM 0 H ILE A 34 -0.633 7.968 4.296 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.145 10.312 5.932 1.00 0.00 H new ATOM 0 HB ILE A 34 1.321 8.919 7.187 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.290 6.985 4.843 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.610 8.063 5.254 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.010 6.894 7.629 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.042 8.333 7.453 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.913 7.161 6.119 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.055 5.791 6.043 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.895 6.909 7.418 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.555 5.815 7.001 1.00 0.00 H new ATOM 493 N HIS A 35 1.707 9.500 3.388 1.00 0.00 N ATOM 494 CA HIS A 35 2.811 9.926 2.536 1.00 0.00 C ATOM 495 C HIS A 35 2.463 11.216 1.799 1.00 0.00 C ATOM 496 O HIS A 35 3.167 12.220 1.915 1.00 0.00 O ATOM 497 CB HIS A 35 3.160 8.829 1.529 1.00 0.00 C ATOM 498 CG HIS A 35 3.700 7.584 2.164 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.928 7.530 2.789 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.170 6.343 2.269 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.131 6.308 3.249 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.079 5.569 2.947 1.00 0.00 N ATOM 0 H HIS A 35 1.118 8.772 2.983 1.00 0.00 H new ATOM 0 HA HIS A 35 3.676 10.113 3.172 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.268 8.577 0.955 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.895 9.215 0.823 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.211 6.022 1.890 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.008 5.971 3.781 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.961 4.583 3.180 1.00 0.00 H new