USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 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= -2.78 USER MOD Set 1.2: A 18 CYS SG : rot -47:sc= -0.642 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.76! C(o=-13!,f=-13!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -4.46! C(o=-13!,f=-13!) USER MOD Set 2.1: A 13 HIS :FLIP no HD1:sc= -3.17! C(o=-4.2!,f=-3.5!) USER MOD Set 2.2: A 25 ASN : amide:sc= -0.305 K(o=-3.5,f=-5.3!) USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= 1.05 (180deg=-0.1) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0.0363 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.445 K(o=-0.45,f=-4.2!) USER MOD Single : A 32 GLN : amide:sc= -0.144 K(o=-0.14,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.842 -8.823 -0.414 1.00 0.00 N ATOM 125 CA PRO A 12 -2.327 -8.462 -1.750 1.00 0.00 C ATOM 126 C PRO A 12 -2.279 -6.959 -1.998 1.00 0.00 C ATOM 127 O PRO A 12 -2.740 -6.475 -3.032 1.00 0.00 O ATOM 128 CB PRO A 12 -3.775 -8.958 -1.746 1.00 0.00 C ATOM 129 CG PRO A 12 -4.171 -8.963 -0.310 1.00 0.00 C ATOM 130 CD PRO A 12 -2.925 -9.300 0.461 1.00 0.00 C ATOM 0 HA PRO A 12 -1.714 -8.899 -2.538 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.419 -8.302 -2.332 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.853 -9.954 -2.181 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.565 -7.992 -0.010 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.956 -9.696 -0.124 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.906 -8.803 1.431 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.847 -10.371 0.650 1.00 0.00 H new ATOM 138 N HIS A 13 -1.719 -6.223 -1.043 1.00 0.00 N ATOM 139 CA HIS A 13 -1.610 -4.774 -1.159 1.00 0.00 C ATOM 140 C HIS A 13 -0.364 -4.263 -0.442 1.00 0.00 C ATOM 141 O HIS A 13 -0.325 -4.200 0.786 1.00 0.00 O ATOM 142 CB HIS A 13 -2.856 -4.100 -0.582 1.00 0.00 C ATOM 143 CG HIS A 13 -4.121 -4.470 -1.293 1.00 0.00 C ATOM 144 ND1 HIS A 13 -5.167 -5.234 -0.900 1.00 0.00 N flip ATOM 145 CD2 HIS A 13 -4.419 -4.042 -2.570 1.00 0.00 C flip ATOM 146 CE1 HIS A 13 -6.069 -5.253 -1.935 1.00 0.00 C flip ATOM 147 NE2 HIS A 13 -5.595 -4.526 -2.930 1.00 0.00 N flip ATOM 0 H HIS A 13 -1.334 -6.607 -0.180 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.527 -4.525 -2.217 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.949 -4.367 0.471 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.727 -3.019 -0.626 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -3.790 -3.410 -3.180 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -7.013 -5.778 -1.935 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.058 -4.365 -3.825 1.00 0.00 H new ATOM 155 N GLU A 14 0.653 -3.901 -1.219 1.00 0.00 N ATOM 156 CA GLU A 14 1.901 -3.398 -0.657 1.00 0.00 C ATOM 157 C GLU A 14 2.042 -1.898 -0.902 1.00 0.00 C ATOM 158 O GLU A 14 1.630 -1.386 -1.943 1.00 0.00 O ATOM 159 CB GLU A 14 3.094 -4.140 -1.263 1.00 0.00 C ATOM 160 CG GLU A 14 4.282 -4.253 -0.322 1.00 0.00 C ATOM 161 CD GLU A 14 5.289 -5.292 -0.776 1.00 0.00 C ATOM 162 OE1 GLU A 14 6.203 -4.933 -1.547 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.162 -6.463 -0.362 1.00 0.00 O ATOM 0 H GLU A 14 0.637 -3.947 -2.238 1.00 0.00 H new ATOM 0 HA GLU A 14 1.882 -3.573 0.419 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.778 -5.141 -1.557 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.408 -3.625 -2.171 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.775 -3.284 -0.247 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.927 -4.508 0.676 1.00 0.00 H new ATOM 170 N CYS A 15 2.628 -1.200 0.065 1.00 0.00 N ATOM 171 CA CYS A 15 2.824 0.241 -0.043 1.00 0.00 C ATOM 172 C CYS A 15 4.174 0.560 -0.679 1.00 0.00 C ATOM 173 O CYS A 15 5.207 0.543 -0.009 1.00 0.00 O ATOM 174 CB CYS A 15 2.730 0.894 1.337 1.00 0.00 C ATOM 175 SG CYS A 15 2.393 2.684 1.291 1.00 0.00 S ATOM 0 H CYS A 15 2.976 -1.609 0.932 1.00 0.00 H new ATOM 0 HA CYS A 15 2.038 0.643 -0.682 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.943 0.401 1.907 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.665 0.725 1.872 1.00 0.00 H new ATOM 0 HG CYS A 15 2.505 3.115 0.070 1.00 0.00 H new ATOM 180 N ARG A 16 4.157 0.852 -1.975 1.00 0.00 N ATOM 181 CA ARG A 16 5.379 1.174 -2.702 1.00 0.00 C ATOM 182 C ARG A 16 6.027 2.437 -2.143 1.00 0.00 C ATOM 183 O ARG A 16 7.151 2.782 -2.506 1.00 0.00 O ATOM 184 CB ARG A 16 5.079 1.358 -4.191 1.00 0.00 C ATOM 185 CG ARG A 16 6.286 1.134 -5.087 1.00 0.00 C ATOM 186 CD ARG A 16 6.631 -0.342 -5.199 1.00 0.00 C ATOM 187 NE ARG A 16 5.917 -0.990 -6.295 1.00 0.00 N ATOM 188 CZ ARG A 16 6.206 -0.796 -7.577 1.00 0.00 C ATOM 189 NH1 ARG A 16 7.190 0.024 -7.921 1.00 0.00 N ATOM 190 NH2 ARG A 16 5.511 -1.422 -8.518 1.00 0.00 N ATOM 0 H ARG A 16 3.310 0.872 -2.543 1.00 0.00 H new ATOM 0 HA ARG A 16 6.075 0.344 -2.579 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.288 0.667 -4.482 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.698 2.366 -4.354 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.084 1.538 -6.079 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.142 1.680 -4.689 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.705 -0.453 -5.351 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.388 -0.843 -4.262 1.00 0.00 H new ATOM 0 HE ARG A 16 5.154 -1.627 -6.064 1.00 0.00 H new ATOM 0 HH11 ARG A 16 7.727 0.507 -7.201 1.00 0.00 H new ATOM 0 HH12 ARG A 16 7.410 0.171 -8.906 1.00 0.00 H new ATOM 0 HH21 ARG A 16 4.753 -2.053 -8.258 1.00 0.00 H new ATOM 0 HH22 ARG A 16 5.734 -1.272 -9.502 1.00 0.00 H new ATOM 204 N GLU A 17 5.310 3.122 -1.258 1.00 0.00 N ATOM 205 CA GLU A 17 5.815 4.348 -0.650 1.00 0.00 C ATOM 206 C GLU A 17 6.876 4.036 0.401 1.00 0.00 C ATOM 207 O GLU A 17 7.978 4.584 0.369 1.00 0.00 O ATOM 208 CB GLU A 17 4.669 5.139 -0.016 1.00 0.00 C ATOM 209 CG GLU A 17 3.628 5.611 -1.017 1.00 0.00 C ATOM 210 CD GLU A 17 4.075 6.838 -1.788 1.00 0.00 C ATOM 211 OE1 GLU A 17 4.893 7.612 -1.250 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.606 7.022 -2.931 1.00 0.00 O ATOM 0 H GLU A 17 4.378 2.849 -0.946 1.00 0.00 H new ATOM 0 HA GLU A 17 6.272 4.951 -1.434 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.182 4.518 0.736 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.080 6.005 0.503 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.412 4.805 -1.718 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.699 5.835 -0.492 1.00 0.00 H new ATOM 219 N CYS A 18 6.535 3.153 1.333 1.00 0.00 N ATOM 220 CA CYS A 18 7.456 2.768 2.396 1.00 0.00 C ATOM 221 C CYS A 18 7.785 1.280 2.318 1.00 0.00 C ATOM 222 O CYS A 18 8.938 0.879 2.474 1.00 0.00 O ATOM 223 CB CYS A 18 6.855 3.097 3.764 1.00 0.00 C ATOM 224 SG CYS A 18 5.214 2.361 4.052 1.00 0.00 S ATOM 0 H CYS A 18 5.627 2.690 1.374 1.00 0.00 H new ATOM 0 HA CYS A 18 8.379 3.334 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.537 2.752 4.541 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.778 4.180 3.864 1.00 0.00 H new ATOM 0 HG CYS A 18 4.457 2.568 3.015 1.00 0.00 H new ATOM 229 N GLY A 19 6.763 0.465 2.074 1.00 0.00 N ATOM 230 CA GLY A 19 6.964 -0.969 1.979 1.00 0.00 C ATOM 231 C GLY A 19 5.970 -1.751 2.814 1.00 0.00 C ATOM 232 O GLY A 19 6.001 -2.981 2.841 1.00 0.00 O ATOM 0 H GLY A 19 5.800 0.772 1.940 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.879 -1.276 0.937 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.976 -1.213 2.302 1.00 0.00 H new ATOM 236 N LYS A 20 5.085 -1.035 3.500 1.00 0.00 N ATOM 237 CA LYS A 20 4.076 -1.668 4.341 1.00 0.00 C ATOM 238 C LYS A 20 3.209 -2.623 3.527 1.00 0.00 C ATOM 239 O LYS A 20 3.313 -2.678 2.301 1.00 0.00 O ATOM 240 CB LYS A 20 3.198 -0.606 5.007 1.00 0.00 C ATOM 241 CG LYS A 20 3.813 -0.005 6.258 1.00 0.00 C ATOM 242 CD LYS A 20 2.762 0.651 7.137 1.00 0.00 C ATOM 243 CE LYS A 20 2.189 -0.331 8.148 1.00 0.00 C ATOM 244 NZ LYS A 20 1.126 -1.185 7.550 1.00 0.00 N ATOM 0 H LYS A 20 5.046 -0.016 3.490 1.00 0.00 H new ATOM 0 HA LYS A 20 4.590 -2.241 5.112 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.000 0.191 4.291 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.236 -1.050 5.263 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.326 -0.784 6.822 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.565 0.732 5.977 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.202 1.499 7.661 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.959 1.044 6.514 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.989 -0.963 8.534 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.780 0.218 8.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.506 -1.546 8.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.565 -0.622 6.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.564 -1.985 7.049 1.00 0.00 H new ATOM 258 N SER A 21 2.353 -3.371 4.215 1.00 0.00 N ATOM 259 CA SER A 21 1.469 -4.325 3.555 1.00 0.00 C ATOM 260 C SER A 21 0.130 -4.416 4.279 1.00 0.00 C ATOM 261 O SER A 21 0.075 -4.428 5.509 1.00 0.00 O ATOM 262 CB SER A 21 2.126 -5.706 3.498 1.00 0.00 C ATOM 263 OG SER A 21 2.199 -6.289 4.788 1.00 0.00 O ATOM 0 H SER A 21 2.253 -3.335 5.229 1.00 0.00 H new ATOM 0 HA SER A 21 1.289 -3.973 2.539 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.557 -6.356 2.833 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.128 -5.619 3.078 1.00 0.00 H new ATOM 0 HG SER A 21 2.621 -7.171 4.725 1.00 0.00 H new ATOM 269 N PHE A 22 -0.950 -4.479 3.507 1.00 0.00 N ATOM 270 CA PHE A 22 -2.291 -4.567 4.074 1.00 0.00 C ATOM 271 C PHE A 22 -3.094 -5.676 3.399 1.00 0.00 C ATOM 272 O PHE A 22 -3.177 -5.739 2.173 1.00 0.00 O ATOM 273 CB PHE A 22 -3.020 -3.230 3.925 1.00 0.00 C ATOM 274 CG PHE A 22 -2.226 -2.056 4.422 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.200 -1.524 3.659 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.507 -1.485 5.653 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.468 -0.444 4.116 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.779 -0.405 6.114 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.758 0.117 5.344 1.00 0.00 C ATOM 0 H PHE A 22 -0.923 -4.471 2.487 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.196 -4.804 5.134 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.265 -3.074 2.874 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.963 -3.277 4.469 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.969 -1.957 2.697 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.304 -1.889 6.259 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.331 -0.039 3.512 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.008 0.031 7.075 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.188 0.962 5.701 1.00 0.00 H new ATOM 289 N SER A 23 -3.684 -6.548 4.210 1.00 0.00 N ATOM 290 CA SER A 23 -4.478 -7.657 3.693 1.00 0.00 C ATOM 291 C SER A 23 -5.609 -7.147 2.805 1.00 0.00 C ATOM 292 O SER A 23 -6.064 -7.845 1.898 1.00 0.00 O ATOM 293 CB SER A 23 -5.052 -8.482 4.846 1.00 0.00 C ATOM 294 OG SER A 23 -4.109 -8.619 5.895 1.00 0.00 O ATOM 0 H SER A 23 -3.627 -6.508 5.228 1.00 0.00 H new ATOM 0 HA SER A 23 -3.825 -8.290 3.093 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.955 -8.004 5.225 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.342 -9.468 4.483 1.00 0.00 H new ATOM 0 HG SER A 23 -4.501 -9.149 6.620 1.00 0.00 H new ATOM 300 N PHE A 24 -6.059 -5.926 3.072 1.00 0.00 N ATOM 301 CA PHE A 24 -7.137 -5.322 2.299 1.00 0.00 C ATOM 302 C PHE A 24 -6.674 -4.026 1.640 1.00 0.00 C ATOM 303 O PHE A 24 -5.719 -3.395 2.090 1.00 0.00 O ATOM 304 CB PHE A 24 -8.345 -5.048 3.197 1.00 0.00 C ATOM 305 CG PHE A 24 -9.181 -6.266 3.466 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.704 -7.285 4.275 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.444 -6.393 2.910 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.471 -8.408 4.523 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.216 -7.513 3.155 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.729 -8.521 3.964 1.00 0.00 C ATOM 0 H PHE A 24 -5.693 -5.335 3.819 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.426 -6.023 1.516 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.997 -4.639 4.146 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.968 -4.285 2.731 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.722 -7.201 4.717 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.830 -5.607 2.277 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.087 -9.196 5.153 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.198 -7.600 2.715 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.331 -9.396 4.159 1.00 0.00 H new ATOM 320 N ASN A 25 -7.360 -3.635 0.570 1.00 0.00 N ATOM 321 CA ASN A 25 -7.019 -2.415 -0.152 1.00 0.00 C ATOM 322 C ASN A 25 -7.407 -1.179 0.654 1.00 0.00 C ATOM 323 O ASN A 25 -6.556 -0.360 1.002 1.00 0.00 O ATOM 324 CB ASN A 25 -7.719 -2.390 -1.512 1.00 0.00 C ATOM 325 CG ASN A 25 -7.455 -1.106 -2.275 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.229 -0.152 -2.192 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.359 -1.077 -3.023 1.00 0.00 N ATOM 0 H ASN A 25 -8.155 -4.145 0.185 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.940 -2.403 -0.305 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.382 -3.239 -2.107 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.793 -2.509 -1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.129 -0.240 -3.559 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.746 -1.891 -3.062 1.00 0.00 H new ATOM 334 N SER A 26 -8.697 -1.052 0.948 1.00 0.00 N ATOM 335 CA SER A 26 -9.199 0.086 1.710 1.00 0.00 C ATOM 336 C SER A 26 -8.179 0.532 2.754 1.00 0.00 C ATOM 337 O SER A 26 -8.029 1.725 3.018 1.00 0.00 O ATOM 338 CB SER A 26 -10.520 -0.274 2.393 1.00 0.00 C ATOM 339 OG SER A 26 -10.367 -1.400 3.239 1.00 0.00 O ATOM 0 H SER A 26 -9.413 -1.723 0.670 1.00 0.00 H new ATOM 0 HA SER A 26 -9.369 0.910 1.017 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.875 0.576 2.975 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.278 -0.483 1.638 1.00 0.00 H new ATOM 0 HG SER A 26 -11.225 -1.608 3.665 1.00 0.00 H new ATOM 345 N GLN A 27 -7.482 -0.434 3.343 1.00 0.00 N ATOM 346 CA GLN A 27 -6.478 -0.141 4.358 1.00 0.00 C ATOM 347 C GLN A 27 -5.288 0.594 3.750 1.00 0.00 C ATOM 348 O GLN A 27 -5.024 1.751 4.080 1.00 0.00 O ATOM 349 CB GLN A 27 -6.006 -1.433 5.027 1.00 0.00 C ATOM 350 CG GLN A 27 -7.138 -2.264 5.609 1.00 0.00 C ATOM 351 CD GLN A 27 -6.640 -3.390 6.494 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.902 -4.564 6.231 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.917 -3.037 7.550 1.00 0.00 N ATOM 0 H GLN A 27 -7.594 -1.426 3.135 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.935 0.503 5.109 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.464 -2.034 4.297 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.302 -1.185 5.822 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.798 -1.617 6.187 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.732 -2.681 4.796 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.724 -2.052 7.730 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.554 -3.751 8.182 1.00 0.00 H new ATOM 362 N LEU A 28 -4.572 -0.084 2.860 1.00 0.00 N ATOM 363 CA LEU A 28 -3.409 0.504 2.204 1.00 0.00 C ATOM 364 C LEU A 28 -3.717 1.913 1.709 1.00 0.00 C ATOM 365 O LEU A 28 -2.831 2.764 1.638 1.00 0.00 O ATOM 366 CB LEU A 28 -2.960 -0.373 1.035 1.00 0.00 C ATOM 367 CG LEU A 28 -1.870 0.213 0.136 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.643 0.582 0.955 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.502 -0.770 -0.966 1.00 0.00 C ATOM 0 H LEU A 28 -4.776 -1.042 2.576 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.603 0.564 2.935 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.602 -1.322 1.435 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.831 -0.596 0.418 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.258 1.120 -0.328 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.121 0.997 0.298 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.917 1.322 1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.253 -0.309 1.448 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.725 -0.336 -1.596 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.134 -1.695 -0.521 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.383 -0.984 -1.572 1.00 0.00 H new ATOM 381 N ILE A 29 -4.980 2.152 1.370 1.00 0.00 N ATOM 382 CA ILE A 29 -5.405 3.459 0.885 1.00 0.00 C ATOM 383 C ILE A 29 -5.423 4.485 2.013 1.00 0.00 C ATOM 384 O ILE A 29 -5.008 5.630 1.831 1.00 0.00 O ATOM 385 CB ILE A 29 -6.804 3.393 0.244 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.896 2.201 -0.710 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.113 4.690 -0.489 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.460 2.522 -2.123 1.00 0.00 C ATOM 0 H ILE A 29 -5.726 1.458 1.422 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.682 3.766 0.130 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.543 3.260 1.034 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.280 1.389 -0.324 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.924 1.840 -0.729 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.105 4.628 -0.936 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.084 5.522 0.215 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.371 4.851 -1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.552 1.631 -2.743 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.092 3.313 -2.528 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.422 2.855 -2.117 1.00 0.00 H new ATOM 400 N VAL A 30 -5.904 4.067 3.179 1.00 0.00 N ATOM 401 CA VAL A 30 -5.973 4.948 4.338 1.00 0.00 C ATOM 402 C VAL A 30 -4.580 5.257 4.877 1.00 0.00 C ATOM 403 O VAL A 30 -4.365 6.286 5.518 1.00 0.00 O ATOM 404 CB VAL A 30 -6.821 4.329 5.465 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.780 5.205 6.708 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.254 4.119 4.998 1.00 0.00 C ATOM 0 H VAL A 30 -6.252 3.123 3.346 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.445 5.872 4.005 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.399 3.357 5.721 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.385 4.751 7.493 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.750 5.300 7.052 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.175 6.193 6.470 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.840 3.681 5.806 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.688 5.077 4.714 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.262 3.448 4.139 1.00 0.00 H new ATOM 416 N HIS A 31 -3.636 4.360 4.612 1.00 0.00 N ATOM 417 CA HIS A 31 -2.263 4.537 5.069 1.00 0.00 C ATOM 418 C HIS A 31 -1.491 5.458 4.128 1.00 0.00 C ATOM 419 O HIS A 31 -0.833 6.399 4.569 1.00 0.00 O ATOM 420 CB HIS A 31 -1.558 3.184 5.169 1.00 0.00 C ATOM 421 CG HIS A 31 -0.064 3.282 5.124 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.695 3.711 6.192 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.812 3.002 4.130 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.973 3.693 5.857 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.071 3.266 4.611 1.00 0.00 N ATOM 0 H HIS A 31 -3.797 3.503 4.083 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.292 4.997 6.057 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.854 2.697 6.098 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.897 2.546 4.353 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.566 2.639 3.143 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.797 3.979 6.494 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.941 3.151 4.090 1.00 0.00 H new ATOM 433 N GLN A 32 -1.578 5.178 2.832 1.00 0.00 N ATOM 434 CA GLN A 32 -0.887 5.981 1.830 1.00 0.00 C ATOM 435 C GLN A 32 -1.189 7.464 2.017 1.00 0.00 C ATOM 436 O GLN A 32 -0.414 8.323 1.598 1.00 0.00 O ATOM 437 CB GLN A 32 -1.292 5.539 0.423 1.00 0.00 C ATOM 438 CG GLN A 32 -0.564 4.294 -0.058 1.00 0.00 C ATOM 439 CD GLN A 32 -0.506 4.199 -1.569 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.608 5.206 -2.271 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.342 2.984 -2.080 1.00 0.00 N ATOM 0 H GLN A 32 -2.120 4.402 2.451 1.00 0.00 H new ATOM 0 HA GLN A 32 0.185 5.829 1.956 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.366 5.351 0.405 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.099 6.354 -0.274 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.450 4.294 0.341 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.063 3.410 0.339 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.262 2.177 -1.461 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.296 2.858 -3.091 1.00 0.00 H new ATOM 450 N ARG A 33 -2.322 7.757 2.649 1.00 0.00 N ATOM 451 CA ARG A 33 -2.727 9.136 2.890 1.00 0.00 C ATOM 452 C ARG A 33 -1.733 9.843 3.806 1.00 0.00 C ATOM 453 O ARG A 33 -1.830 11.050 4.029 1.00 0.00 O ATOM 454 CB ARG A 33 -4.126 9.178 3.509 1.00 0.00 C ATOM 455 CG ARG A 33 -5.102 8.200 2.875 1.00 0.00 C ATOM 456 CD ARG A 33 -6.542 8.654 3.056 1.00 0.00 C ATOM 457 NE ARG A 33 -6.834 9.866 2.294 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.851 10.676 2.564 1.00 0.00 C ATOM 459 NH1 ARG A 33 -8.669 10.406 3.572 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.051 11.760 1.824 1.00 0.00 N ATOM 0 H ARG A 33 -2.975 7.058 3.003 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.745 9.656 1.932 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.049 8.962 4.575 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.525 10.188 3.416 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.881 8.101 1.812 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.972 7.214 3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.216 7.857 2.741 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.735 8.835 4.113 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.223 10.103 1.512 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.518 9.574 4.143 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.449 11.030 3.777 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.423 11.971 1.048 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.832 12.382 2.031 1.00 0.00 H new ATOM 474 N ILE A 34 -0.778 9.084 4.333 1.00 0.00 N ATOM 475 CA ILE A 34 0.234 9.638 5.223 1.00 0.00 C ATOM 476 C ILE A 34 1.439 10.145 4.438 1.00 0.00 C ATOM 477 O ILE A 34 2.153 11.042 4.887 1.00 0.00 O ATOM 478 CB ILE A 34 0.708 8.597 6.254 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.703 7.628 5.612 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.481 7.841 6.828 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.241 6.590 6.572 1.00 0.00 C ATOM 0 H ILE A 34 -0.684 8.083 4.159 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.231 10.472 5.749 1.00 0.00 H new ATOM 0 HB ILE A 34 1.211 9.117 7.069 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.218 7.122 4.777 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.537 8.196 5.200 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.130 7.109 7.555 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.157 8.543 7.317 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.009 7.329 6.024 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.940 5.938 6.048 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.755 7.087 7.395 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.416 5.996 6.966 1.00 0.00 H new ATOM 493 N HIS A 35 1.658 9.566 3.262 1.00 0.00 N ATOM 494 CA HIS A 35 2.776 9.960 2.412 1.00 0.00 C ATOM 495 C HIS A 35 2.454 11.243 1.651 1.00 0.00 C ATOM 496 O HIS A 35 3.185 12.231 1.740 1.00 0.00 O ATOM 497 CB HIS A 35 3.115 8.841 1.427 1.00 0.00 C ATOM 498 CG HIS A 35 3.651 7.607 2.084 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.879 7.560 2.710 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.118 6.369 2.211 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.078 6.347 3.193 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.025 5.605 2.904 1.00 0.00 N ATOM 0 H HIS A 35 1.076 8.822 2.876 1.00 0.00 H new ATOM 0 HA HIS A 35 3.639 10.144 3.052 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.220 8.582 0.862 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.849 9.209 0.710 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.159 6.043 1.837 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.954 6.018 3.733 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.905 4.624 3.155 1.00 0.00 H new