USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 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 13 HIS : no HD1:sc= -11.8! C(o=-19!,f=-13!) USER MOD Set 1.2: A 25 ASN : amide:sc= -7.17! C(o=-19!,f=-13!) USER MOD Set 2.1: A 23 SER OG : rot 180:sc=-0.00262 USER MOD Set 2.2: A 27 GLN : amide:sc= -1.42 K(o=-1.4,f=-5.2!) USER MOD Set 3.1: A 15 CYS SG : rot 22:sc= -1.81 USER MOD Set 3.2: A 18 CYS SG : rot -47:sc= -0.958 USER MOD Set 3.3: A 31 HIS : no HD1:sc= -3.24 K(o=-11,f=-14!) USER MOD Set 3.4: A 35 HIS : no HD1:sc= -5.13! C(o=-11!,f=-11!) USER MOD Single : A 20 LYS NZ :NH3+ 159:sc= -0.0315 (180deg=-0.349) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.187 K(o=-0.19,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.980 -8.814 -0.500 1.00 0.00 N ATOM 125 CA PRO A 12 -2.459 -8.441 -1.834 1.00 0.00 C ATOM 126 C PRO A 12 -2.416 -6.934 -2.065 1.00 0.00 C ATOM 127 O PRO A 12 -2.874 -6.441 -3.096 1.00 0.00 O ATOM 128 CB PRO A 12 -3.905 -8.943 -1.845 1.00 0.00 C ATOM 129 CG PRO A 12 -4.309 -8.965 -0.412 1.00 0.00 C ATOM 130 CD PRO A 12 -3.067 -9.306 0.364 1.00 0.00 C ATOM 0 HA PRO A 12 -1.840 -8.867 -2.623 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.548 -8.284 -2.428 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.976 -9.935 -2.292 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.708 -7.998 -0.104 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.092 -9.703 -0.239 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.056 -8.820 1.340 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.986 -10.378 0.541 1.00 0.00 H new ATOM 138 N HIS A 13 -1.862 -6.208 -1.100 1.00 0.00 N ATOM 139 CA HIS A 13 -1.758 -4.756 -1.199 1.00 0.00 C ATOM 140 C HIS A 13 -0.499 -4.252 -0.499 1.00 0.00 C ATOM 141 O HIS A 13 -0.438 -4.205 0.729 1.00 0.00 O ATOM 142 CB HIS A 13 -2.994 -4.093 -0.591 1.00 0.00 C ATOM 143 CG HIS A 13 -4.269 -4.439 -1.297 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.575 -3.986 -2.563 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.317 -5.202 -0.908 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.758 -4.453 -2.921 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.229 -5.194 -1.935 1.00 0.00 N ATOM 0 H HIS A 13 -1.478 -6.601 -0.240 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.695 -4.492 -2.255 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.076 -4.388 0.455 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.861 -3.011 -0.608 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.417 -5.720 0.034 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.255 -4.261 -3.860 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -7.125 -5.682 -1.936 1.00 0.00 H new ATOM 155 N GLU A 14 0.502 -3.878 -1.290 1.00 0.00 N ATOM 156 CA GLU A 14 1.759 -3.379 -0.745 1.00 0.00 C ATOM 157 C GLU A 14 1.911 -1.884 -1.008 1.00 0.00 C ATOM 158 O GLU A 14 1.420 -1.365 -2.011 1.00 0.00 O ATOM 159 CB GLU A 14 2.940 -4.138 -1.353 1.00 0.00 C ATOM 160 CG GLU A 14 4.136 -4.250 -0.421 1.00 0.00 C ATOM 161 CD GLU A 14 5.107 -5.334 -0.846 1.00 0.00 C ATOM 162 OE1 GLU A 14 4.650 -6.362 -1.387 1.00 0.00 O ATOM 163 OE2 GLU A 14 6.326 -5.153 -0.638 1.00 0.00 O ATOM 0 H GLU A 14 0.467 -3.911 -2.309 1.00 0.00 H new ATOM 0 HA GLU A 14 1.748 -3.541 0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.613 -5.139 -1.632 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.250 -3.637 -2.270 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.657 -3.293 -0.388 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.786 -4.457 0.590 1.00 0.00 H new ATOM 170 N CYS A 15 2.595 -1.196 -0.100 1.00 0.00 N ATOM 171 CA CYS A 15 2.812 0.240 -0.232 1.00 0.00 C ATOM 172 C CYS A 15 4.162 0.528 -0.882 1.00 0.00 C ATOM 173 O CYS A 15 5.213 0.250 -0.305 1.00 0.00 O ATOM 174 CB CYS A 15 2.739 0.915 1.139 1.00 0.00 C ATOM 175 SG CYS A 15 2.646 2.733 1.067 1.00 0.00 S ATOM 0 H CYS A 15 3.009 -1.610 0.735 1.00 0.00 H new ATOM 0 HA CYS A 15 2.027 0.644 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.866 0.538 1.672 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.616 0.629 1.720 1.00 0.00 H new ATOM 0 HG CYS A 15 2.201 3.099 -0.098 1.00 0.00 H new ATOM 180 N ARG A 16 4.125 1.088 -2.087 1.00 0.00 N ATOM 181 CA ARG A 16 5.345 1.413 -2.817 1.00 0.00 C ATOM 182 C ARG A 16 6.032 2.633 -2.210 1.00 0.00 C ATOM 183 O ARG A 16 7.168 2.953 -2.556 1.00 0.00 O ATOM 184 CB ARG A 16 5.029 1.674 -4.291 1.00 0.00 C ATOM 185 CG ARG A 16 5.096 0.427 -5.157 1.00 0.00 C ATOM 186 CD ARG A 16 6.520 0.135 -5.604 1.00 0.00 C ATOM 187 NE ARG A 16 6.566 -0.878 -6.656 1.00 0.00 N ATOM 188 CZ ARG A 16 6.399 -0.606 -7.945 1.00 0.00 C ATOM 189 NH1 ARG A 16 6.174 0.639 -8.340 1.00 0.00 N ATOM 190 NH2 ARG A 16 6.455 -1.582 -8.843 1.00 0.00 N ATOM 0 H ARG A 16 3.263 1.326 -2.578 1.00 0.00 H new ATOM 0 HA ARG A 16 6.021 0.561 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.032 2.107 -4.369 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.729 2.414 -4.679 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.706 -0.425 -4.600 1.00 0.00 H new ATOM 0 HG3 ARG A 16 4.458 0.555 -6.031 1.00 0.00 H new ATOM 0 HD2 ARG A 16 6.982 1.054 -5.965 1.00 0.00 H new ATOM 0 HD3 ARG A 16 7.106 -0.203 -4.749 1.00 0.00 H new ATOM 0 HE ARG A 16 6.736 -1.847 -6.386 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.129 1.392 -7.653 1.00 0.00 H new ATOM 0 HH12 ARG A 16 6.046 0.844 -9.331 1.00 0.00 H new ATOM 0 HH21 ARG A 16 6.626 -2.542 -8.543 1.00 0.00 H new ATOM 0 HH22 ARG A 16 6.327 -1.372 -9.833 1.00 0.00 H new ATOM 204 N GLU A 17 5.333 3.310 -1.303 1.00 0.00 N ATOM 205 CA GLU A 17 5.877 4.495 -0.650 1.00 0.00 C ATOM 206 C GLU A 17 6.923 4.110 0.393 1.00 0.00 C ATOM 207 O GLU A 17 8.041 4.626 0.387 1.00 0.00 O ATOM 208 CB GLU A 17 4.755 5.300 0.010 1.00 0.00 C ATOM 209 CG GLU A 17 3.652 5.707 -0.952 1.00 0.00 C ATOM 210 CD GLU A 17 4.119 6.716 -1.983 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.032 7.508 -1.668 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.572 6.713 -3.105 1.00 0.00 O ATOM 0 H GLU A 17 4.391 3.058 -1.005 1.00 0.00 H new ATOM 0 HA GLU A 17 6.357 5.110 -1.411 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.322 4.710 0.817 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.180 6.196 0.463 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.275 4.821 -1.462 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.820 6.129 -0.388 1.00 0.00 H new ATOM 219 N CYS A 18 6.551 3.201 1.287 1.00 0.00 N ATOM 220 CA CYS A 18 7.455 2.746 2.337 1.00 0.00 C ATOM 221 C CYS A 18 7.755 1.257 2.190 1.00 0.00 C ATOM 222 O CYS A 18 8.899 0.827 2.330 1.00 0.00 O ATOM 223 CB CYS A 18 6.848 3.021 3.715 1.00 0.00 C ATOM 224 SG CYS A 18 5.250 2.196 4.002 1.00 0.00 S ATOM 0 H CYS A 18 5.629 2.764 1.306 1.00 0.00 H new ATOM 0 HA CYS A 18 8.390 3.298 2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.553 2.700 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.716 4.096 3.834 1.00 0.00 H new ATOM 0 HG CYS A 18 4.473 2.388 2.978 1.00 0.00 H new ATOM 229 N GLY A 19 6.718 0.475 1.905 1.00 0.00 N ATOM 230 CA GLY A 19 6.891 -0.957 1.743 1.00 0.00 C ATOM 231 C GLY A 19 5.973 -1.757 2.645 1.00 0.00 C ATOM 232 O GLY A 19 6.177 -2.955 2.846 1.00 0.00 O ATOM 0 H GLY A 19 5.761 0.808 1.783 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.701 -1.228 0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.927 -1.221 1.957 1.00 0.00 H new ATOM 236 N LYS A 20 4.958 -1.096 3.192 1.00 0.00 N ATOM 237 CA LYS A 20 4.005 -1.752 4.078 1.00 0.00 C ATOM 238 C LYS A 20 3.127 -2.730 3.303 1.00 0.00 C ATOM 239 O LYS A 20 3.167 -2.776 2.074 1.00 0.00 O ATOM 240 CB LYS A 20 3.130 -0.711 4.780 1.00 0.00 C ATOM 241 CG LYS A 20 3.713 -0.211 6.090 1.00 0.00 C ATOM 242 CD LYS A 20 2.622 0.189 7.069 1.00 0.00 C ATOM 243 CE LYS A 20 2.029 -1.023 7.770 1.00 0.00 C ATOM 244 NZ LYS A 20 3.012 -1.673 8.680 1.00 0.00 N ATOM 0 H LYS A 20 4.775 -0.105 3.036 1.00 0.00 H new ATOM 0 HA LYS A 20 4.567 -2.310 4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.981 0.137 4.111 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.148 -1.143 4.971 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.334 -0.989 6.534 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.362 0.643 5.898 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.031 0.875 7.811 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.835 0.725 6.539 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.151 -0.719 8.341 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.691 -1.744 7.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.506 -2.245 9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.645 -2.286 8.127 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.573 -0.943 9.164 1.00 0.00 H new ATOM 258 N SER A 21 2.334 -3.511 4.031 1.00 0.00 N ATOM 259 CA SER A 21 1.448 -4.490 3.412 1.00 0.00 C ATOM 260 C SER A 21 0.115 -4.560 4.151 1.00 0.00 C ATOM 261 O SER A 21 0.073 -4.551 5.382 1.00 0.00 O ATOM 262 CB SER A 21 2.109 -5.869 3.397 1.00 0.00 C ATOM 263 OG SER A 21 2.272 -6.371 4.712 1.00 0.00 O ATOM 0 H SER A 21 2.287 -3.485 5.050 1.00 0.00 H new ATOM 0 HA SER A 21 1.258 -4.175 2.386 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.502 -6.561 2.813 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.080 -5.805 2.906 1.00 0.00 H new ATOM 0 HG SER A 21 2.695 -7.254 4.675 1.00 0.00 H new ATOM 269 N PHE A 22 -0.973 -4.630 3.391 1.00 0.00 N ATOM 270 CA PHE A 22 -2.308 -4.700 3.972 1.00 0.00 C ATOM 271 C PHE A 22 -3.134 -5.797 3.306 1.00 0.00 C ATOM 272 O PHE A 22 -3.207 -5.876 2.080 1.00 0.00 O ATOM 273 CB PHE A 22 -3.021 -3.354 3.832 1.00 0.00 C ATOM 274 CG PHE A 22 -2.209 -2.191 4.328 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.135 -1.716 3.593 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.520 -1.574 5.529 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.386 -0.647 4.048 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.775 -0.505 5.988 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.707 -0.040 5.247 1.00 0.00 C ATOM 0 H PHE A 22 -0.956 -4.640 2.371 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.204 -4.939 5.030 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.271 -3.192 2.784 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.961 -3.391 4.382 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.880 -2.186 2.655 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.355 -1.933 6.113 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.450 -0.286 3.467 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.028 -0.033 6.926 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.124 0.796 5.604 1.00 0.00 H new ATOM 289 N SER A 23 -3.753 -6.642 4.124 1.00 0.00 N ATOM 290 CA SER A 23 -4.570 -7.738 3.615 1.00 0.00 C ATOM 291 C SER A 23 -5.667 -7.215 2.692 1.00 0.00 C ATOM 292 O SER A 23 -6.103 -7.907 1.772 1.00 0.00 O ATOM 293 CB SER A 23 -5.193 -8.519 4.774 1.00 0.00 C ATOM 294 OG SER A 23 -5.737 -7.642 5.746 1.00 0.00 O ATOM 0 H SER A 23 -3.705 -6.589 5.141 1.00 0.00 H new ATOM 0 HA SER A 23 -3.924 -8.404 3.043 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.975 -9.177 4.395 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.438 -9.155 5.236 1.00 0.00 H new ATOM 0 HG SER A 23 -6.130 -8.165 6.475 1.00 0.00 H new ATOM 300 N PHE A 24 -6.108 -5.987 2.945 1.00 0.00 N ATOM 301 CA PHE A 24 -7.155 -5.370 2.139 1.00 0.00 C ATOM 302 C PHE A 24 -6.668 -4.059 1.527 1.00 0.00 C ATOM 303 O PHE A 24 -5.777 -3.404 2.066 1.00 0.00 O ATOM 304 CB PHE A 24 -8.401 -5.117 2.989 1.00 0.00 C ATOM 305 CG PHE A 24 -9.205 -6.357 3.259 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.714 -7.349 4.093 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.451 -6.530 2.679 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.451 -8.491 4.341 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.193 -7.670 2.925 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.693 -8.651 3.758 1.00 0.00 C ATOM 0 H PHE A 24 -5.757 -5.400 3.701 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.409 -6.056 1.331 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -8.099 -4.675 3.939 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.033 -4.387 2.484 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.745 -7.228 4.554 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.847 -5.765 2.027 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -9.056 -9.258 4.990 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.163 -7.793 2.466 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.272 -9.542 3.953 1.00 0.00 H new ATOM 320 N ASN A 25 -7.260 -3.685 0.398 1.00 0.00 N ATOM 321 CA ASN A 25 -6.887 -2.453 -0.289 1.00 0.00 C ATOM 322 C ASN A 25 -7.292 -1.231 0.528 1.00 0.00 C ATOM 323 O ASN A 25 -6.449 -0.419 0.909 1.00 0.00 O ATOM 324 CB ASN A 25 -7.541 -2.397 -1.671 1.00 0.00 C ATOM 325 CG ASN A 25 -6.712 -1.616 -2.672 1.00 0.00 C ATOM 326 OD1 ASN A 25 -6.471 -2.075 -3.788 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.270 -0.428 -2.275 1.00 0.00 N ATOM 0 H ASN A 25 -8.000 -4.217 -0.061 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.803 -2.446 -0.407 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.691 -3.412 -2.040 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.527 -1.940 -1.585 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.706 0.143 -2.905 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -6.494 -0.087 -1.340 1.00 0.00 H new ATOM 334 N SER A 26 -8.588 -1.106 0.794 1.00 0.00 N ATOM 335 CA SER A 26 -9.106 0.019 1.564 1.00 0.00 C ATOM 336 C SER A 26 -8.107 0.453 2.632 1.00 0.00 C ATOM 337 O SER A 26 -7.936 1.644 2.888 1.00 0.00 O ATOM 338 CB SER A 26 -10.439 -0.353 2.217 1.00 0.00 C ATOM 339 OG SER A 26 -10.311 -1.522 3.007 1.00 0.00 O ATOM 0 H SER A 26 -9.299 -1.770 0.488 1.00 0.00 H new ATOM 0 HA SER A 26 -9.265 0.853 0.880 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.786 0.473 2.838 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.193 -0.512 1.446 1.00 0.00 H new ATOM 0 HG SER A 26 -11.176 -1.738 3.415 1.00 0.00 H new ATOM 345 N GLN A 27 -7.451 -0.523 3.251 1.00 0.00 N ATOM 346 CA GLN A 27 -6.469 -0.243 4.292 1.00 0.00 C ATOM 347 C GLN A 27 -5.270 0.506 3.721 1.00 0.00 C ATOM 348 O GLN A 27 -5.020 1.660 4.074 1.00 0.00 O ATOM 349 CB GLN A 27 -6.007 -1.544 4.950 1.00 0.00 C ATOM 350 CG GLN A 27 -7.148 -2.393 5.487 1.00 0.00 C ATOM 351 CD GLN A 27 -6.663 -3.646 6.189 1.00 0.00 C ATOM 352 OE1 GLN A 27 -7.135 -4.749 5.913 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.714 -3.482 7.104 1.00 0.00 N ATOM 0 H GLN A 27 -7.582 -1.514 3.050 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.943 0.387 5.044 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.441 -2.128 4.224 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.326 -1.306 5.767 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.742 -1.799 6.181 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.805 -2.674 4.664 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.351 -2.549 7.301 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.348 -4.289 7.609 1.00 0.00 H new ATOM 362 N LEU A 28 -4.530 -0.156 2.838 1.00 0.00 N ATOM 363 CA LEU A 28 -3.356 0.447 2.218 1.00 0.00 C ATOM 364 C LEU A 28 -3.649 1.876 1.771 1.00 0.00 C ATOM 365 O LEU A 28 -2.763 2.731 1.770 1.00 0.00 O ATOM 366 CB LEU A 28 -2.899 -0.390 1.023 1.00 0.00 C ATOM 367 CG LEU A 28 -1.840 0.247 0.123 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.581 0.557 0.917 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.520 -0.666 -1.052 1.00 0.00 C ATOM 0 H LEU A 28 -4.723 -1.111 2.535 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.558 0.475 2.960 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.508 -1.337 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.772 -0.624 0.414 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.238 1.183 -0.268 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.161 1.010 0.260 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.821 1.249 1.724 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.179 -0.365 1.337 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.764 -0.197 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.142 -1.618 -0.680 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.424 -0.838 -1.636 1.00 0.00 H new ATOM 381 N ILE A 29 -4.898 2.127 1.392 1.00 0.00 N ATOM 382 CA ILE A 29 -5.309 3.452 0.946 1.00 0.00 C ATOM 383 C ILE A 29 -5.317 4.444 2.104 1.00 0.00 C ATOM 384 O ILE A 29 -4.864 5.580 1.966 1.00 0.00 O ATOM 385 CB ILE A 29 -6.707 3.421 0.301 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.801 2.275 -0.709 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.011 4.752 -0.369 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.357 2.661 -2.103 1.00 0.00 C ATOM 0 H ILE A 29 -5.642 1.430 1.385 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.582 3.773 0.201 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.448 3.253 1.082 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.191 1.442 -0.359 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.831 1.920 -0.749 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.003 4.714 -0.820 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -6.981 5.549 0.374 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.268 4.948 -1.142 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.450 1.801 -2.766 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.983 3.473 -2.472 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.317 2.988 -2.076 1.00 0.00 H new ATOM 400 N VAL A 30 -5.835 4.006 3.247 1.00 0.00 N ATOM 401 CA VAL A 30 -5.900 4.854 4.432 1.00 0.00 C ATOM 402 C VAL A 30 -4.506 5.149 4.974 1.00 0.00 C ATOM 403 O VAL A 30 -4.286 6.167 5.630 1.00 0.00 O ATOM 404 CB VAL A 30 -6.744 4.203 5.543 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.689 5.037 6.814 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.181 4.015 5.080 1.00 0.00 C ATOM 0 H VAL A 30 -6.216 3.069 3.378 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.373 5.788 4.127 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.327 3.221 5.764 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.291 4.561 7.588 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.656 5.114 7.154 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.080 6.034 6.612 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.763 3.554 5.878 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.612 4.984 4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.199 3.372 4.200 1.00 0.00 H new ATOM 416 N HIS A 31 -3.566 4.252 4.694 1.00 0.00 N ATOM 417 CA HIS A 31 -2.191 4.416 5.153 1.00 0.00 C ATOM 418 C HIS A 31 -1.417 5.347 4.225 1.00 0.00 C ATOM 419 O HIS A 31 -0.746 6.273 4.680 1.00 0.00 O ATOM 420 CB HIS A 31 -1.492 3.058 5.232 1.00 0.00 C ATOM 421 CG HIS A 31 0.002 3.150 5.169 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.777 3.549 6.237 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.863 2.889 4.158 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.050 3.531 5.885 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.130 3.134 4.628 1.00 0.00 N ATOM 0 H HIS A 31 -3.731 3.404 4.152 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.216 4.861 6.148 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.779 2.564 6.160 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.844 2.429 4.414 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.602 2.551 3.166 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.884 3.796 6.518 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.992 3.027 4.093 1.00 0.00 H new ATOM 433 N GLN A 32 -1.515 5.095 2.924 1.00 0.00 N ATOM 434 CA GLN A 32 -0.822 5.910 1.934 1.00 0.00 C ATOM 435 C GLN A 32 -1.108 7.392 2.152 1.00 0.00 C ATOM 436 O GLN A 32 -0.317 8.251 1.763 1.00 0.00 O ATOM 437 CB GLN A 32 -1.240 5.500 0.521 1.00 0.00 C ATOM 438 CG GLN A 32 -0.500 4.280 -0.003 1.00 0.00 C ATOM 439 CD GLN A 32 -0.472 4.221 -1.518 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.649 5.235 -2.194 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.251 3.029 -2.060 1.00 0.00 N ATOM 0 H GLN A 32 -2.068 4.333 2.531 1.00 0.00 H new ATOM 0 HA GLN A 32 0.249 5.745 2.050 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.311 5.296 0.513 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.069 6.337 -0.156 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.522 4.289 0.375 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.975 3.378 0.383 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.109 2.215 -1.462 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.223 2.927 -3.075 1.00 0.00 H new ATOM 450 N ARG A 33 -2.245 7.684 2.776 1.00 0.00 N ATOM 451 CA ARG A 33 -2.637 9.062 3.045 1.00 0.00 C ATOM 452 C ARG A 33 -1.626 9.747 3.960 1.00 0.00 C ATOM 453 O ARG A 33 -1.698 10.955 4.187 1.00 0.00 O ATOM 454 CB ARG A 33 -4.027 9.105 3.681 1.00 0.00 C ATOM 455 CG ARG A 33 -4.973 8.041 3.149 1.00 0.00 C ATOM 456 CD ARG A 33 -6.416 8.340 3.526 1.00 0.00 C ATOM 457 NE ARG A 33 -6.586 8.482 4.969 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.756 8.357 5.587 1.00 0.00 C ATOM 459 NH1 ARG A 33 -8.852 8.089 4.891 1.00 0.00 N ATOM 460 NH2 ARG A 33 -7.830 8.500 6.904 1.00 0.00 N ATOM 0 H ARG A 33 -2.911 6.984 3.105 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.663 9.597 2.096 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -3.928 8.984 4.760 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.466 10.088 3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.884 7.983 2.064 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.687 7.067 3.545 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.738 9.256 3.031 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.059 7.539 3.162 1.00 0.00 H new ATOM 0 HE ARG A 33 -5.762 8.688 5.534 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.799 7.978 3.878 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.749 7.994 5.368 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.989 8.706 7.443 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.728 8.404 7.378 1.00 0.00 H new ATOM 474 N ILE A 34 -0.685 8.967 4.482 1.00 0.00 N ATOM 475 CA ILE A 34 0.340 9.498 5.371 1.00 0.00 C ATOM 476 C ILE A 34 1.527 10.038 4.581 1.00 0.00 C ATOM 477 O ILE A 34 2.244 10.925 5.046 1.00 0.00 O ATOM 478 CB ILE A 34 0.840 8.426 6.358 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.824 7.482 5.664 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.334 7.647 6.933 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.416 6.441 6.588 1.00 0.00 C ATOM 0 H ILE A 34 -0.612 7.965 4.304 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.120 10.311 5.932 1.00 0.00 H new ATOM 0 HB ILE A 34 1.359 8.922 7.178 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.314 6.979 4.842 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.631 8.069 5.227 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.035 6.893 7.629 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.001 8.330 7.459 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.878 7.159 6.124 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.104 5.807 6.029 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.954 6.936 7.396 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.617 5.829 7.006 1.00 0.00 H new ATOM 493 N HIS A 35 1.728 9.499 3.383 1.00 0.00 N ATOM 494 CA HIS A 35 2.827 9.929 2.526 1.00 0.00 C ATOM 495 C HIS A 35 2.467 11.212 1.783 1.00 0.00 C ATOM 496 O HIS A 35 3.326 12.057 1.528 1.00 0.00 O ATOM 497 CB HIS A 35 3.183 8.828 1.526 1.00 0.00 C ATOM 498 CG HIS A 35 3.723 7.588 2.167 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.964 7.529 2.766 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.183 6.354 2.303 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.165 6.313 3.240 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.099 5.580 2.973 1.00 0.00 N ATOM 0 H HIS A 35 1.144 8.764 2.984 1.00 0.00 H new ATOM 0 HA HIS A 35 3.692 10.128 3.159 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.294 8.571 0.949 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.920 9.213 0.821 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.213 6.037 1.950 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.050 5.975 3.758 1.00 0.00 H new ATOM 0 HE2 HIS A 35 3.976 4.599 3.224 1.00 0.00 H new