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 15 CYS SG : rot -10:sc= -2.76 USER MOD Set 1.2: A 18 CYS SG : rot -49:sc= 0.135 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -4.14 K(o=-7.7,f=-9.2!) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -0.954 K(o=-7.7,f=-9.1) USER MOD Single : A 13 HIS : no HD1:sc= -3.91! C(o=-3.9!,f=-3.5!) USER MOD Single : A 20 LYS NZ :NH3+ 163:sc= -0.0134 (180deg=-0.174) USER MOD Single : A 21 SER OG : rot 15:sc= 0.276 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.27 K(o=-1.3,f=-5.5!) USER MOD Single : A 32 GLN : amide:sc= -0.238 K(o=-0.24,f=-1.8!) USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -1.783 -8.796 -0.504 1.00 0.00 N ATOM 125 CA PRO A 12 -2.262 -8.422 -1.838 1.00 0.00 C ATOM 126 C PRO A 12 -2.231 -6.914 -2.063 1.00 0.00 C ATOM 127 O PRO A 12 -2.691 -6.421 -3.093 1.00 0.00 O ATOM 128 CB PRO A 12 -3.704 -8.936 -1.854 1.00 0.00 C ATOM 129 CG PRO A 12 -4.111 -8.967 -0.421 1.00 0.00 C ATOM 130 CD PRO A 12 -2.867 -9.300 0.356 1.00 0.00 C ATOM 0 HA PRO A 12 -1.637 -8.840 -2.628 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.352 -8.280 -2.435 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.766 -9.926 -2.305 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.519 -8.005 -0.110 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -4.888 -9.713 -0.252 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.862 -8.817 1.333 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.777 -10.372 0.530 1.00 0.00 H new ATOM 138 N HIS A 13 -1.685 -6.187 -1.093 1.00 0.00 N ATOM 139 CA HIS A 13 -1.593 -4.734 -1.187 1.00 0.00 C ATOM 140 C HIS A 13 -0.371 -4.217 -0.434 1.00 0.00 C ATOM 141 O HIS A 13 -0.361 -4.171 0.795 1.00 0.00 O ATOM 142 CB HIS A 13 -2.861 -4.085 -0.630 1.00 0.00 C ATOM 143 CG HIS A 13 -4.106 -4.473 -1.368 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.389 -4.039 -2.646 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.143 -5.260 -1.000 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.548 -4.541 -3.032 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.027 -5.286 -2.052 1.00 0.00 N ATOM 0 H HIS A 13 -1.300 -6.580 -0.234 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.489 -4.469 -2.239 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -2.970 -4.360 0.419 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.750 -3.001 -0.665 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.255 -5.772 -0.056 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.023 -4.371 -3.987 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.909 -5.797 -2.073 1.00 0.00 H new ATOM 155 N GLU A 14 0.659 -3.831 -1.182 1.00 0.00 N ATOM 156 CA GLU A 14 1.886 -3.320 -0.584 1.00 0.00 C ATOM 157 C GLU A 14 2.027 -1.820 -0.829 1.00 0.00 C ATOM 158 O GLU A 14 1.637 -1.311 -1.880 1.00 0.00 O ATOM 159 CB GLU A 14 3.102 -4.056 -1.152 1.00 0.00 C ATOM 160 CG GLU A 14 4.276 -4.125 -0.190 1.00 0.00 C ATOM 161 CD GLU A 14 5.343 -5.103 -0.641 1.00 0.00 C ATOM 162 OE1 GLU A 14 5.883 -4.920 -1.752 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.638 -6.051 0.116 1.00 0.00 O ATOM 0 H GLU A 14 0.667 -3.863 -2.201 1.00 0.00 H new ATOM 0 HA GLU A 14 1.835 -3.493 0.491 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.808 -5.069 -1.426 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.422 -3.559 -2.068 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.717 -3.133 -0.089 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.916 -4.416 0.797 1.00 0.00 H new ATOM 170 N CYS A 15 2.587 -1.117 0.150 1.00 0.00 N ATOM 171 CA CYS A 15 2.779 0.324 0.044 1.00 0.00 C ATOM 172 C CYS A 15 4.102 0.648 -0.644 1.00 0.00 C ATOM 173 O CYS A 15 5.132 0.807 0.011 1.00 0.00 O ATOM 174 CB CYS A 15 2.742 0.969 1.431 1.00 0.00 C ATOM 175 SG CYS A 15 2.406 2.759 1.411 1.00 0.00 S ATOM 0 H CYS A 15 2.916 -1.523 1.026 1.00 0.00 H new ATOM 0 HA CYS A 15 1.967 0.729 -0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.978 0.474 2.030 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.697 0.795 1.926 1.00 0.00 H new ATOM 0 HG CYS A 15 2.469 3.199 0.189 1.00 0.00 H new ATOM 180 N ARG A 16 4.065 0.743 -1.970 1.00 0.00 N ATOM 181 CA ARG A 16 5.261 1.046 -2.747 1.00 0.00 C ATOM 182 C ARG A 16 5.977 2.271 -2.187 1.00 0.00 C ATOM 183 O ARG A 16 7.156 2.492 -2.462 1.00 0.00 O ATOM 184 CB ARG A 16 4.895 1.281 -4.214 1.00 0.00 C ATOM 185 CG ARG A 16 4.934 0.020 -5.061 1.00 0.00 C ATOM 186 CD ARG A 16 5.302 0.329 -6.503 1.00 0.00 C ATOM 187 NE ARG A 16 4.123 0.585 -7.327 1.00 0.00 N ATOM 188 CZ ARG A 16 4.114 0.478 -8.651 1.00 0.00 C ATOM 189 NH1 ARG A 16 5.215 0.121 -9.298 1.00 0.00 N ATOM 190 NH2 ARG A 16 3.002 0.727 -9.330 1.00 0.00 N ATOM 0 H ARG A 16 3.221 0.615 -2.528 1.00 0.00 H new ATOM 0 HA ARG A 16 5.934 0.191 -2.680 1.00 0.00 H new ATOM 0 HB2 ARG A 16 3.895 1.712 -4.266 1.00 0.00 H new ATOM 0 HB3 ARG A 16 5.581 2.014 -4.638 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.657 -0.679 -4.642 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.961 -0.471 -5.030 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.959 1.198 -6.531 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.862 -0.508 -6.921 1.00 0.00 H new ATOM 0 HE ARG A 16 3.259 0.861 -6.860 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.072 -0.072 -8.779 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.205 0.040 -10.315 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.153 1.001 -8.835 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.996 0.645 -10.347 1.00 0.00 H new ATOM 204 N GLU A 17 5.256 3.065 -1.401 1.00 0.00 N ATOM 205 CA GLU A 17 5.823 4.268 -0.805 1.00 0.00 C ATOM 206 C GLU A 17 6.880 3.913 0.237 1.00 0.00 C ATOM 207 O GLU A 17 8.024 4.361 0.155 1.00 0.00 O ATOM 208 CB GLU A 17 4.721 5.113 -0.162 1.00 0.00 C ATOM 209 CG GLU A 17 3.724 5.676 -1.161 1.00 0.00 C ATOM 210 CD GLU A 17 4.134 7.036 -1.692 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.352 7.281 -1.817 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.237 7.855 -1.981 1.00 0.00 O ATOM 0 H GLU A 17 4.279 2.896 -1.163 1.00 0.00 H new ATOM 0 HA GLU A 17 6.299 4.846 -1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.187 4.504 0.568 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.179 5.937 0.385 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.619 4.981 -1.994 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.746 5.755 -0.687 1.00 0.00 H new ATOM 219 N CYS A 18 6.488 3.105 1.217 1.00 0.00 N ATOM 220 CA CYS A 18 7.399 2.690 2.276 1.00 0.00 C ATOM 221 C CYS A 18 7.680 1.192 2.195 1.00 0.00 C ATOM 222 O CYS A 18 8.808 0.748 2.407 1.00 0.00 O ATOM 223 CB CYS A 18 6.814 3.037 3.647 1.00 0.00 C ATOM 224 SG CYS A 18 5.139 2.378 3.928 1.00 0.00 S ATOM 0 H CYS A 18 5.545 2.725 1.299 1.00 0.00 H new ATOM 0 HA CYS A 18 8.339 3.226 2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.478 2.654 4.421 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.789 4.121 3.756 1.00 0.00 H new ATOM 0 HG CYS A 18 4.383 2.667 2.911 1.00 0.00 H new ATOM 229 N GLY A 19 6.644 0.417 1.887 1.00 0.00 N ATOM 230 CA GLY A 19 6.800 -1.022 1.783 1.00 0.00 C ATOM 231 C GLY A 19 5.776 -1.777 2.609 1.00 0.00 C ATOM 232 O GLY A 19 5.659 -2.998 2.502 1.00 0.00 O ATOM 0 H GLY A 19 5.700 0.760 1.708 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.711 -1.320 0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.802 -1.300 2.109 1.00 0.00 H new ATOM 236 N LYS A 20 5.033 -1.049 3.436 1.00 0.00 N ATOM 237 CA LYS A 20 4.014 -1.656 4.284 1.00 0.00 C ATOM 238 C LYS A 20 3.179 -2.661 3.497 1.00 0.00 C ATOM 239 O LYS A 20 3.275 -2.738 2.272 1.00 0.00 O ATOM 240 CB LYS A 20 3.107 -0.577 4.879 1.00 0.00 C ATOM 241 CG LYS A 20 3.659 0.050 6.147 1.00 0.00 C ATOM 242 CD LYS A 20 2.545 0.526 7.065 1.00 0.00 C ATOM 243 CE LYS A 20 1.946 -0.626 7.858 1.00 0.00 C ATOM 244 NZ LYS A 20 2.880 -1.122 8.906 1.00 0.00 N ATOM 0 H LYS A 20 5.118 -0.038 3.537 1.00 0.00 H new ATOM 0 HA LYS A 20 4.518 -2.184 5.093 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.950 0.205 4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.131 -1.012 5.094 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.279 -0.676 6.673 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.302 0.891 5.888 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.934 1.278 7.751 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.765 1.007 6.474 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.016 -0.301 8.325 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.694 -1.442 7.180 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.353 -1.691 9.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.617 -1.709 8.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.323 -0.313 9.387 1.00 0.00 H new ATOM 258 N SER A 21 2.358 -3.427 4.208 1.00 0.00 N ATOM 259 CA SER A 21 1.506 -4.428 3.575 1.00 0.00 C ATOM 260 C SER A 21 0.155 -4.514 4.278 1.00 0.00 C ATOM 261 O SER A 21 0.083 -4.584 5.505 1.00 0.00 O ATOM 262 CB SER A 21 2.192 -5.796 3.594 1.00 0.00 C ATOM 263 OG SER A 21 2.298 -6.295 4.916 1.00 0.00 O ATOM 0 H SER A 21 2.264 -3.374 5.222 1.00 0.00 H new ATOM 0 HA SER A 21 1.339 -4.127 2.541 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.627 -6.498 2.981 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.185 -5.715 3.152 1.00 0.00 H new ATOM 0 HG SER A 21 1.712 -5.779 5.508 1.00 0.00 H new ATOM 269 N PHE A 22 -0.915 -4.508 3.490 1.00 0.00 N ATOM 270 CA PHE A 22 -2.266 -4.584 4.035 1.00 0.00 C ATOM 271 C PHE A 22 -3.068 -5.687 3.349 1.00 0.00 C ATOM 272 O PHE A 22 -3.153 -5.735 2.122 1.00 0.00 O ATOM 273 CB PHE A 22 -2.981 -3.241 3.872 1.00 0.00 C ATOM 274 CG PHE A 22 -2.199 -2.077 4.409 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.152 -1.534 3.682 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.512 -1.525 5.641 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.431 -0.463 4.175 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.795 -0.453 6.138 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.753 0.079 5.404 1.00 0.00 C ATOM 0 H PHE A 22 -0.873 -4.451 2.472 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.190 -4.821 5.096 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.186 -3.074 2.815 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.944 -3.287 4.380 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.897 -1.952 2.720 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.326 -1.937 6.219 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.384 -0.050 3.599 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.049 -0.032 7.099 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.191 0.917 5.790 1.00 0.00 H new ATOM 289 N SER A 23 -3.653 -6.571 4.151 1.00 0.00 N ATOM 290 CA SER A 23 -4.444 -7.676 3.622 1.00 0.00 C ATOM 291 C SER A 23 -5.621 -7.157 2.802 1.00 0.00 C ATOM 292 O SER A 23 -6.205 -7.889 2.002 1.00 0.00 O ATOM 293 CB SER A 23 -4.953 -8.558 4.764 1.00 0.00 C ATOM 294 OG SER A 23 -5.333 -9.838 4.289 1.00 0.00 O ATOM 0 H SER A 23 -3.594 -6.544 5.169 1.00 0.00 H new ATOM 0 HA SER A 23 -3.804 -8.271 2.970 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.175 -8.663 5.521 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.804 -8.078 5.247 1.00 0.00 H new ATOM 0 HG SER A 23 -5.653 -10.383 5.038 1.00 0.00 H new ATOM 300 N PHE A 24 -5.964 -5.890 3.006 1.00 0.00 N ATOM 301 CA PHE A 24 -7.072 -5.272 2.287 1.00 0.00 C ATOM 302 C PHE A 24 -6.635 -3.962 1.636 1.00 0.00 C ATOM 303 O PHE A 24 -5.764 -3.262 2.150 1.00 0.00 O ATOM 304 CB PHE A 24 -8.245 -5.017 3.235 1.00 0.00 C ATOM 305 CG PHE A 24 -9.077 -6.239 3.502 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.515 -7.362 4.086 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.421 -6.263 3.168 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.278 -8.488 4.332 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.190 -7.386 3.411 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.617 -8.499 3.995 1.00 0.00 C ATOM 0 H PHE A 24 -5.491 -5.271 3.664 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.391 -5.959 1.503 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.861 -4.635 4.181 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -8.881 -4.239 2.812 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.468 -7.358 4.352 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.873 -5.395 2.713 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.828 -9.358 4.787 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.237 -7.393 3.145 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.216 -9.377 4.188 1.00 0.00 H new ATOM 320 N ASN A 25 -7.247 -3.639 0.502 1.00 0.00 N ATOM 321 CA ASN A 25 -6.922 -2.415 -0.221 1.00 0.00 C ATOM 322 C ASN A 25 -7.333 -1.184 0.582 1.00 0.00 C ATOM 323 O ASN A 25 -6.495 -0.355 0.939 1.00 0.00 O ATOM 324 CB ASN A 25 -7.615 -2.403 -1.584 1.00 0.00 C ATOM 325 CG ASN A 25 -7.263 -1.174 -2.401 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.139 -0.402 -2.791 1.00 0.00 O ATOM 327 ND2 ASN A 25 -5.975 -0.988 -2.664 1.00 0.00 N ATOM 0 H ASN A 25 -7.971 -4.208 0.063 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.843 -2.387 -0.370 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.334 -3.298 -2.139 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.695 -2.443 -1.440 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.678 -0.179 -3.210 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.283 -1.654 -2.320 1.00 0.00 H new ATOM 334 N SER A 26 -8.627 -1.072 0.863 1.00 0.00 N ATOM 335 CA SER A 26 -9.150 0.059 1.621 1.00 0.00 C ATOM 336 C SER A 26 -8.146 0.518 2.673 1.00 0.00 C ATOM 337 O SER A 26 -7.996 1.714 2.922 1.00 0.00 O ATOM 338 CB SER A 26 -10.472 -0.318 2.291 1.00 0.00 C ATOM 339 OG SER A 26 -10.331 -1.490 3.076 1.00 0.00 O ATOM 0 H SER A 26 -9.333 -1.751 0.577 1.00 0.00 H new ATOM 0 HA SER A 26 -9.324 0.881 0.927 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.813 0.505 2.919 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.237 -0.476 1.530 1.00 0.00 H new ATOM 0 HG SER A 26 -11.190 -1.709 3.495 1.00 0.00 H new ATOM 345 N GLN A 27 -7.461 -0.441 3.287 1.00 0.00 N ATOM 346 CA GLN A 27 -6.471 -0.135 4.314 1.00 0.00 C ATOM 347 C GLN A 27 -5.290 0.627 3.721 1.00 0.00 C ATOM 348 O GLN A 27 -5.044 1.782 4.072 1.00 0.00 O ATOM 349 CB GLN A 27 -5.981 -1.422 4.979 1.00 0.00 C ATOM 350 CG GLN A 27 -7.102 -2.281 5.542 1.00 0.00 C ATOM 351 CD GLN A 27 -6.590 -3.416 6.406 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.883 -4.585 6.154 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.819 -3.078 7.433 1.00 0.00 N ATOM 0 H GLN A 27 -7.573 -1.436 3.092 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.946 0.495 5.066 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.418 -2.006 4.251 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.292 -1.166 5.784 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.773 -1.656 6.131 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.688 -2.691 4.720 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.601 -2.097 7.606 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.445 -3.800 8.049 1.00 0.00 H new ATOM 362 N LEU A 28 -4.562 -0.027 2.822 1.00 0.00 N ATOM 363 CA LEU A 28 -3.406 0.589 2.181 1.00 0.00 C ATOM 364 C LEU A 28 -3.727 2.010 1.727 1.00 0.00 C ATOM 365 O LEU A 28 -2.856 2.880 1.717 1.00 0.00 O ATOM 366 CB LEU A 28 -2.955 -0.251 0.984 1.00 0.00 C ATOM 367 CG LEU A 28 -1.847 0.353 0.120 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.601 0.612 0.954 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.525 -0.564 -1.051 1.00 0.00 C ATOM 0 H LEU A 28 -4.752 -0.983 2.521 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.598 0.635 2.911 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.614 -1.219 1.352 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.822 -0.438 0.350 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.199 1.306 -0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.177 1.042 0.323 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.840 1.307 1.759 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.246 -0.327 1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.735 -0.119 -1.655 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.193 -1.532 -0.675 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.417 -0.700 -1.663 1.00 0.00 H new ATOM 381 N ILE A 29 -4.982 2.237 1.355 1.00 0.00 N ATOM 382 CA ILE A 29 -5.418 3.553 0.905 1.00 0.00 C ATOM 383 C ILE A 29 -5.438 4.550 2.058 1.00 0.00 C ATOM 384 O ILE A 29 -5.022 5.699 1.907 1.00 0.00 O ATOM 385 CB ILE A 29 -6.819 3.494 0.268 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.899 2.341 -0.735 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.149 4.816 -0.409 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.468 2.726 -2.133 1.00 0.00 C ATOM 0 H ILE A 29 -5.714 1.527 1.356 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.700 3.884 0.155 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.553 3.318 1.055 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.274 1.520 -0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.923 1.970 -0.769 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.142 4.759 -0.854 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.128 5.618 0.329 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.414 5.020 -1.187 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.550 1.860 -2.790 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.109 3.526 -2.504 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.434 3.070 -2.113 1.00 0.00 H new ATOM 400 N VAL A 30 -5.923 4.103 3.212 1.00 0.00 N ATOM 401 CA VAL A 30 -5.994 4.955 4.393 1.00 0.00 C ATOM 402 C VAL A 30 -4.603 5.251 4.942 1.00 0.00 C ATOM 403 O VAL A 30 -4.387 6.270 5.598 1.00 0.00 O ATOM 404 CB VAL A 30 -6.845 4.307 5.502 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.817 5.158 6.762 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.273 4.096 5.022 1.00 0.00 C ATOM 0 H VAL A 30 -6.273 3.155 3.354 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.464 5.888 4.082 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.419 3.333 5.741 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.423 4.685 7.534 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.790 5.253 7.114 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.218 6.147 6.542 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.860 3.637 5.818 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.713 5.057 4.754 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.271 3.442 4.150 1.00 0.00 H new ATOM 416 N HIS A 31 -3.662 4.352 4.670 1.00 0.00 N ATOM 417 CA HIS A 31 -2.290 4.517 5.136 1.00 0.00 C ATOM 418 C HIS A 31 -1.506 5.435 4.203 1.00 0.00 C ATOM 419 O HIS A 31 -0.846 6.372 4.651 1.00 0.00 O ATOM 420 CB HIS A 31 -1.596 3.158 5.236 1.00 0.00 C ATOM 421 CG HIS A 31 -0.101 3.248 5.237 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.629 3.645 6.338 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.802 2.988 4.263 1.00 0.00 C ATOM 424 CE1 HIS A 31 1.916 3.626 6.041 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.048 3.231 4.787 1.00 0.00 N ATOM 0 H HIS A 31 -3.825 3.502 4.130 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.321 4.974 6.125 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.922 2.659 6.148 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.914 2.535 4.400 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.583 2.652 3.260 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.723 3.889 6.709 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.932 3.124 4.289 1.00 0.00 H new ATOM 433 N GLN A 32 -1.583 5.157 2.906 1.00 0.00 N ATOM 434 CA GLN A 32 -0.879 5.957 1.910 1.00 0.00 C ATOM 435 C GLN A 32 -1.177 7.441 2.095 1.00 0.00 C ATOM 436 O GLN A 32 -0.388 8.298 1.695 1.00 0.00 O ATOM 437 CB GLN A 32 -1.273 5.517 0.499 1.00 0.00 C ATOM 438 CG GLN A 32 -0.590 4.236 0.049 1.00 0.00 C ATOM 439 CD GLN A 32 -0.464 4.140 -1.459 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.443 5.155 -2.157 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.379 2.918 -1.970 1.00 0.00 N ATOM 0 H GLN A 32 -2.125 4.384 2.520 1.00 0.00 H new ATOM 0 HA GLN A 32 0.191 5.800 2.045 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.353 5.376 0.459 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.030 6.315 -0.203 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.402 4.181 0.497 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.154 3.379 0.418 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.400 2.105 -1.354 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.292 2.792 -2.978 1.00 0.00 H new ATOM 450 N ARG A 33 -2.321 7.739 2.702 1.00 0.00 N ATOM 451 CA ARG A 33 -2.725 9.120 2.938 1.00 0.00 C ATOM 452 C ARG A 33 -1.731 9.827 3.855 1.00 0.00 C ATOM 453 O ARG A 33 -1.817 11.038 4.063 1.00 0.00 O ATOM 454 CB ARG A 33 -4.125 9.167 3.552 1.00 0.00 C ATOM 455 CG ARG A 33 -5.043 8.059 3.062 1.00 0.00 C ATOM 456 CD ARG A 33 -6.500 8.368 3.365 1.00 0.00 C ATOM 457 NE ARG A 33 -6.805 8.233 4.787 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.818 8.851 5.383 1.00 0.00 C ATOM 459 NH1 ARG A 33 -8.620 9.642 4.684 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.030 8.678 6.681 1.00 0.00 N ATOM 0 H ARG A 33 -2.985 7.042 3.040 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.740 9.637 1.979 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.039 9.103 4.637 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.580 10.131 3.325 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.914 7.926 1.988 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.764 7.118 3.535 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.730 9.383 3.040 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.140 7.697 2.792 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.207 7.631 5.353 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.460 9.777 3.686 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.397 10.115 5.144 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.415 8.070 7.222 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.808 9.153 7.138 1.00 0.00 H new ATOM 474 N ILE A 34 -0.791 9.064 4.401 1.00 0.00 N ATOM 475 CA ILE A 34 0.218 9.618 5.295 1.00 0.00 C ATOM 476 C ILE A 34 1.420 10.137 4.513 1.00 0.00 C ATOM 477 O ILE A 34 2.081 11.090 4.928 1.00 0.00 O ATOM 478 CB ILE A 34 0.699 8.572 6.319 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.697 7.612 5.669 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.486 7.807 6.890 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.258 6.585 6.628 1.00 0.00 C ATOM 0 H ILE A 34 -0.707 8.060 4.240 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.252 10.446 5.827 1.00 0.00 H new ATOM 0 HB ILE A 34 1.201 9.089 7.137 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.208 7.097 4.842 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.519 8.188 5.244 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.131 7.072 7.612 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.164 8.503 7.384 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -1.013 7.298 6.083 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.958 5.938 6.100 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.776 7.092 7.442 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.444 5.984 7.034 1.00 0.00 H new ATOM 493 N HIS A 35 1.699 9.504 3.377 1.00 0.00 N ATOM 494 CA HIS A 35 2.820 9.903 2.535 1.00 0.00 C ATOM 495 C HIS A 35 2.501 11.190 1.779 1.00 0.00 C ATOM 496 O HIS A 35 3.304 12.123 1.754 1.00 0.00 O ATOM 497 CB HIS A 35 3.164 8.789 1.546 1.00 0.00 C ATOM 498 CG HIS A 35 3.728 7.564 2.196 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.980 7.527 2.774 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.203 6.327 2.360 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.201 6.320 3.263 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.138 5.573 3.025 1.00 0.00 N ATOM 0 H HIS A 35 1.164 8.713 3.019 1.00 0.00 H new ATOM 0 HA HIS A 35 3.680 10.085 3.180 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.266 8.516 0.993 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.883 9.168 0.820 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.230 5.995 2.029 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.098 5.999 3.771 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.029 4.595 3.292 1.00 0.00 H new