USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 190 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 180:sc= 0.251 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.194 USER MOD Set 1.3: A 20 MET CE :methyl -130:sc= -0.227 (180deg=-2.92!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -3.34! K(o=-9.7!,f=-13) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -6.56! C(o=-9.7!,f=-11!) USER MOD Set 2.1: A 25 SER OG : rot 180:sc= -0.229 USER MOD Set 2.2: A 26 CYS SG : rot 180:sc= 0.00422 USER MOD Single : A 14 GLN : amide:sc= 0.00192 K(o=0.0019,f=-0.57) USER MOD Single : A 16 LYS NZ :NH3+ 160:sc= 1.21 (180deg=1.17) USER MOD Single : A 21 ASN : amide:sc= -3.52 K(o=-3.5,f=-10!) USER MOD Single : A 23 SER OG : rot 71:sc= 0.503 USER MOD Single : A 27 SER OG : rot 150:sc= 0.461 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= -2.29! USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.719 -0.712 -1.378 1.00 0.00 N ATOM 125 CA PRO A 12 8.681 -0.412 -2.812 1.00 0.00 C ATOM 126 C PRO A 12 7.293 -0.612 -3.410 1.00 0.00 C ATOM 127 O PRO A 12 6.801 0.232 -4.160 1.00 0.00 O ATOM 128 CB PRO A 12 9.670 -1.416 -3.411 1.00 0.00 C ATOM 129 CG PRO A 12 9.691 -2.549 -2.443 1.00 0.00 C ATOM 130 CD PRO A 12 9.480 -1.938 -1.086 1.00 0.00 C ATOM 0 HA PRO A 12 8.932 0.629 -3.017 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.350 -1.745 -4.400 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.660 -0.976 -3.527 1.00 0.00 H new ATOM 0 HG2 PRO A 12 8.908 -3.272 -2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.640 -3.083 -2.487 1.00 0.00 H new ATOM 0 HD2 PRO A 12 8.927 -2.606 -0.426 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.427 -1.716 -0.594 1.00 0.00 H new ATOM 138 N PHE A 13 6.664 -1.733 -3.073 1.00 0.00 N ATOM 139 CA PHE A 13 5.331 -2.043 -3.577 1.00 0.00 C ATOM 140 C PHE A 13 4.301 -2.002 -2.451 1.00 0.00 C ATOM 141 O PHE A 13 4.562 -2.464 -1.341 1.00 0.00 O ATOM 142 CB PHE A 13 5.322 -3.420 -4.242 1.00 0.00 C ATOM 143 CG PHE A 13 6.309 -3.550 -5.366 1.00 0.00 C ATOM 144 CD1 PHE A 13 7.606 -3.972 -5.122 1.00 0.00 C ATOM 145 CD2 PHE A 13 5.940 -3.248 -6.668 1.00 0.00 C ATOM 146 CE1 PHE A 13 8.517 -4.092 -6.155 1.00 0.00 C ATOM 147 CE2 PHE A 13 6.847 -3.367 -7.704 1.00 0.00 C ATOM 148 CZ PHE A 13 8.137 -3.788 -7.447 1.00 0.00 C ATOM 0 H PHE A 13 7.056 -2.442 -2.453 1.00 0.00 H new ATOM 0 HA PHE A 13 5.065 -1.288 -4.317 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.538 -4.179 -3.490 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.321 -3.624 -4.623 1.00 0.00 H new ATOM 0 HD1 PHE A 13 7.909 -4.210 -4.113 1.00 0.00 H new ATOM 0 HD2 PHE A 13 4.933 -2.916 -6.875 1.00 0.00 H new ATOM 0 HE1 PHE A 13 9.525 -4.423 -5.952 1.00 0.00 H new ATOM 0 HE2 PHE A 13 6.547 -3.131 -8.714 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.847 -3.879 -8.255 1.00 0.00 H new ATOM 158 N GLN A 14 3.131 -1.446 -2.748 1.00 0.00 N ATOM 159 CA GLN A 14 2.062 -1.344 -1.761 1.00 0.00 C ATOM 160 C GLN A 14 0.720 -1.737 -2.370 1.00 0.00 C ATOM 161 O GLN A 14 0.518 -1.624 -3.579 1.00 0.00 O ATOM 162 CB GLN A 14 1.986 0.080 -1.206 1.00 0.00 C ATOM 163 CG GLN A 14 0.919 0.261 -0.140 1.00 0.00 C ATOM 164 CD GLN A 14 1.071 1.562 0.624 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.723 2.496 0.157 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.467 1.630 1.805 1.00 0.00 N ATOM 0 H GLN A 14 2.899 -1.060 -3.663 1.00 0.00 H new ATOM 0 HA GLN A 14 2.287 -2.033 -0.946 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.955 0.350 -0.787 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.789 0.771 -2.026 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.065 0.232 -0.608 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.964 -0.574 0.559 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.063 0.831 2.153 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.533 2.481 2.364 1.00 0.00 H new ATOM 175 N CYS A 15 -0.194 -2.200 -1.524 1.00 0.00 N ATOM 176 CA CYS A 15 -1.517 -2.612 -1.977 1.00 0.00 C ATOM 177 C CYS A 15 -2.454 -1.411 -2.083 1.00 0.00 C ATOM 178 O CYS A 15 -2.495 -0.561 -1.193 1.00 0.00 O ATOM 179 CB CYS A 15 -2.107 -3.650 -1.021 1.00 0.00 C ATOM 180 SG CYS A 15 -3.551 -4.538 -1.687 1.00 0.00 S ATOM 0 H CYS A 15 -0.042 -2.299 -0.520 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.412 -3.058 -2.966 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.334 -4.375 -0.767 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.395 -3.153 -0.095 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.977 -5.395 -0.807 1.00 0.00 H new ATOM 185 N LYS A 16 -3.205 -1.349 -3.177 1.00 0.00 N ATOM 186 CA LYS A 16 -4.143 -0.255 -3.400 1.00 0.00 C ATOM 187 C LYS A 16 -5.534 -0.618 -2.890 1.00 0.00 C ATOM 188 O LYS A 16 -6.492 0.127 -3.090 1.00 0.00 O ATOM 189 CB LYS A 16 -4.209 0.092 -4.889 1.00 0.00 C ATOM 190 CG LYS A 16 -2.917 0.675 -5.435 1.00 0.00 C ATOM 191 CD LYS A 16 -1.919 -0.415 -5.787 1.00 0.00 C ATOM 192 CE LYS A 16 -0.629 0.169 -6.343 1.00 0.00 C ATOM 193 NZ LYS A 16 0.343 0.496 -5.264 1.00 0.00 N ATOM 0 H LYS A 16 -3.182 -2.044 -3.923 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.787 0.614 -2.846 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.459 -0.807 -5.452 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.017 0.805 -5.052 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.132 1.273 -6.321 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.479 1.346 -4.696 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.698 -1.008 -4.900 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.360 -1.090 -6.520 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.177 -0.542 -7.035 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.855 1.070 -6.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.299 0.564 -5.667 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.086 1.405 -4.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.324 -0.252 -4.541 1.00 0.00 H new ATOM 207 N GLU A 17 -5.636 -1.767 -2.228 1.00 0.00 N ATOM 208 CA GLU A 17 -6.910 -2.227 -1.689 1.00 0.00 C ATOM 209 C GLU A 17 -6.978 -1.998 -0.182 1.00 0.00 C ATOM 210 O GLU A 17 -7.910 -1.369 0.320 1.00 0.00 O ATOM 211 CB GLU A 17 -7.115 -3.712 -2.000 1.00 0.00 C ATOM 212 CG GLU A 17 -6.753 -4.090 -3.426 1.00 0.00 C ATOM 213 CD GLU A 17 -7.711 -3.507 -4.446 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.902 -3.883 -4.423 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.272 -2.675 -5.266 1.00 0.00 O ATOM 0 H GLU A 17 -4.852 -2.395 -2.053 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.705 -1.651 -2.163 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.513 -4.305 -1.312 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.158 -3.972 -1.817 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.742 -3.745 -3.644 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.746 -5.176 -3.519 1.00 0.00 H new ATOM 222 N CYS A 18 -5.984 -2.512 0.534 1.00 0.00 N ATOM 223 CA CYS A 18 -5.930 -2.366 1.984 1.00 0.00 C ATOM 224 C CYS A 18 -4.678 -1.603 2.406 1.00 0.00 C ATOM 225 O CYS A 18 -4.629 -1.020 3.489 1.00 0.00 O ATOM 226 CB CYS A 18 -5.956 -3.739 2.657 1.00 0.00 C ATOM 227 SG CYS A 18 -4.587 -4.835 2.165 1.00 0.00 S ATOM 0 H CYS A 18 -5.204 -3.034 0.134 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.805 -1.798 2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.927 -3.602 3.738 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.901 -4.229 2.423 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.695 -5.971 2.788 1.00 0.00 H new ATOM 232 N GLY A 19 -3.666 -1.612 1.543 1.00 0.00 N ATOM 233 CA GLY A 19 -2.428 -0.918 1.845 1.00 0.00 C ATOM 234 C GLY A 19 -1.277 -1.871 2.103 1.00 0.00 C ATOM 235 O GLY A 19 -0.133 -1.445 2.258 1.00 0.00 O ATOM 0 H GLY A 19 -3.682 -2.087 0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.172 -0.260 1.014 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.574 -0.285 2.720 1.00 0.00 H new ATOM 239 N MET A 20 -1.581 -3.164 2.151 1.00 0.00 N ATOM 240 CA MET A 20 -0.563 -4.179 2.393 1.00 0.00 C ATOM 241 C MET A 20 0.644 -3.967 1.483 1.00 0.00 C ATOM 242 O MET A 20 0.500 -3.828 0.269 1.00 0.00 O ATOM 243 CB MET A 20 -1.143 -5.577 2.171 1.00 0.00 C ATOM 244 CG MET A 20 -1.834 -6.150 3.398 1.00 0.00 C ATOM 245 SD MET A 20 -0.679 -6.915 4.552 1.00 0.00 S ATOM 246 CE MET A 20 -0.158 -8.347 3.610 1.00 0.00 C ATOM 0 H MET A 20 -2.524 -3.533 2.026 1.00 0.00 H new ATOM 0 HA MET A 20 -0.236 -4.089 3.429 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.856 -5.539 1.347 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.341 -6.250 1.868 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.378 -5.355 3.908 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.570 -6.889 3.083 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.247 -9.241 4.227 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.789 -8.451 2.727 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.880 -8.222 3.301 1.00 0.00 H new ATOM 256 N ASN A 21 1.831 -3.942 2.079 1.00 0.00 N ATOM 257 CA ASN A 21 3.062 -3.746 1.322 1.00 0.00 C ATOM 258 C ASN A 21 3.840 -5.053 1.199 1.00 0.00 C ATOM 259 O ASN A 21 3.769 -5.915 2.076 1.00 0.00 O ATOM 260 CB ASN A 21 3.934 -2.682 1.993 1.00 0.00 C ATOM 261 CG ASN A 21 3.210 -1.360 2.156 1.00 0.00 C ATOM 262 OD1 ASN A 21 3.136 -0.560 1.223 1.00 0.00 O ATOM 263 ND2 ASN A 21 2.670 -1.124 3.347 1.00 0.00 N ATOM 0 H ASN A 21 1.967 -4.055 3.084 1.00 0.00 H new ATOM 0 HA ASN A 21 2.793 -3.408 0.321 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.253 -3.042 2.971 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.836 -2.529 1.400 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.170 -0.251 3.516 1.00 0.00 H new ATOM 0 HD22 ASN A 21 2.756 -1.816 4.092 1.00 0.00 H new ATOM 270 N PHE A 22 4.582 -5.193 0.106 1.00 0.00 N ATOM 271 CA PHE A 22 5.373 -6.394 -0.133 1.00 0.00 C ATOM 272 C PHE A 22 6.739 -6.040 -0.713 1.00 0.00 C ATOM 273 O PHE A 22 6.885 -5.044 -1.421 1.00 0.00 O ATOM 274 CB PHE A 22 4.632 -7.338 -1.083 1.00 0.00 C ATOM 275 CG PHE A 22 3.272 -7.740 -0.588 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.243 -6.816 -0.522 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.024 -9.044 -0.189 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.990 -7.183 -0.068 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.773 -9.417 0.265 1.00 0.00 C ATOM 280 CZ PHE A 22 0.755 -8.485 0.327 1.00 0.00 C ATOM 0 H PHE A 22 4.652 -4.489 -0.629 1.00 0.00 H new ATOM 0 HA PHE A 22 5.523 -6.896 0.823 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.528 -6.855 -2.055 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.234 -8.234 -1.235 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.421 -5.796 -0.829 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.817 -9.776 -0.233 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.196 -6.452 -0.022 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.591 -10.437 0.571 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.223 -8.774 0.684 1.00 0.00 H new ATOM 290 N SER A 23 7.737 -6.863 -0.406 1.00 0.00 N ATOM 291 CA SER A 23 9.093 -6.635 -0.892 1.00 0.00 C ATOM 292 C SER A 23 9.236 -7.097 -2.339 1.00 0.00 C ATOM 293 O SER A 23 10.077 -6.593 -3.083 1.00 0.00 O ATOM 294 CB SER A 23 10.104 -7.368 -0.008 1.00 0.00 C ATOM 295 OG SER A 23 9.788 -8.745 0.094 1.00 0.00 O ATOM 0 H SER A 23 7.632 -7.693 0.177 1.00 0.00 H new ATOM 0 HA SER A 23 9.293 -5.564 -0.849 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.106 -7.251 -0.422 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.115 -6.920 0.985 1.00 0.00 H new ATOM 0 HG SER A 23 9.963 -9.185 -0.764 1.00 0.00 H new ATOM 301 N TRP A 24 8.408 -8.060 -2.730 1.00 0.00 N ATOM 302 CA TRP A 24 8.442 -8.591 -4.088 1.00 0.00 C ATOM 303 C TRP A 24 7.229 -8.125 -4.885 1.00 0.00 C ATOM 304 O TRP A 24 6.097 -8.191 -4.406 1.00 0.00 O ATOM 305 CB TRP A 24 8.492 -10.120 -4.058 1.00 0.00 C ATOM 306 CG TRP A 24 9.247 -10.666 -2.885 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.852 -10.655 -1.578 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.529 -11.304 -2.913 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.811 -11.246 -0.791 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.849 -11.654 -1.586 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.436 -11.615 -3.929 1.00 0.00 C ATOM 312 CZ2 TRP A 24 12.038 -12.297 -1.253 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.616 -12.253 -3.596 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.908 -12.590 -2.267 1.00 0.00 C ATOM 0 H TRP A 24 7.706 -8.488 -2.127 1.00 0.00 H new ATOM 0 HA TRP A 24 9.341 -8.214 -4.577 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.474 -10.509 -4.039 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.954 -10.479 -4.978 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.922 -10.242 -1.216 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.758 -11.362 0.221 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.219 -11.361 -4.956 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.266 -12.556 -0.229 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.325 -12.496 -4.373 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.838 -13.090 -2.039 1.00 0.00 H new ATOM 325 N SER A 25 7.472 -7.654 -6.104 1.00 0.00 N ATOM 326 CA SER A 25 6.398 -7.174 -6.966 1.00 0.00 C ATOM 327 C SER A 25 5.310 -8.232 -7.119 1.00 0.00 C ATOM 328 O SER A 25 4.132 -7.967 -6.876 1.00 0.00 O ATOM 329 CB SER A 25 6.952 -6.792 -8.341 1.00 0.00 C ATOM 330 OG SER A 25 7.491 -7.922 -9.005 1.00 0.00 O ATOM 0 H SER A 25 8.403 -7.595 -6.517 1.00 0.00 H new ATOM 0 HA SER A 25 5.959 -6.292 -6.501 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.159 -6.354 -8.947 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.724 -6.031 -8.227 1.00 0.00 H new ATOM 0 HG SER A 25 7.837 -7.652 -9.881 1.00 0.00 H new ATOM 336 N CYS A 26 5.713 -9.431 -7.524 1.00 0.00 N ATOM 337 CA CYS A 26 4.772 -10.531 -7.711 1.00 0.00 C ATOM 338 C CYS A 26 4.007 -10.816 -6.423 1.00 0.00 C ATOM 339 O CYS A 26 2.776 -10.845 -6.414 1.00 0.00 O ATOM 340 CB CYS A 26 5.511 -11.789 -8.169 1.00 0.00 C ATOM 341 SG CYS A 26 6.481 -11.567 -9.678 1.00 0.00 S ATOM 0 H CYS A 26 6.684 -9.667 -7.729 1.00 0.00 H new ATOM 0 HA CYS A 26 4.057 -10.239 -8.480 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.174 -12.119 -7.369 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.785 -12.585 -8.331 1.00 0.00 H new ATOM 0 HG CYS A 26 7.070 -12.685 -9.983 1.00 0.00 H new ATOM 347 N SER A 27 4.743 -11.029 -5.337 1.00 0.00 N ATOM 348 CA SER A 27 4.134 -11.318 -4.045 1.00 0.00 C ATOM 349 C SER A 27 2.827 -10.549 -3.876 1.00 0.00 C ATOM 350 O SER A 27 1.752 -11.143 -3.771 1.00 0.00 O ATOM 351 CB SER A 27 5.098 -10.961 -2.911 1.00 0.00 C ATOM 352 OG SER A 27 5.956 -12.048 -2.612 1.00 0.00 O ATOM 0 H SER A 27 5.763 -11.007 -5.327 1.00 0.00 H new ATOM 0 HA SER A 27 3.916 -12.385 -4.005 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.692 -10.092 -3.194 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.532 -10.685 -2.021 1.00 0.00 H new ATOM 0 HG SER A 27 6.816 -11.707 -2.290 1.00 0.00 H new ATOM 358 N LEU A 28 2.926 -9.224 -3.852 1.00 0.00 N ATOM 359 CA LEU A 28 1.752 -8.372 -3.696 1.00 0.00 C ATOM 360 C LEU A 28 0.577 -8.910 -4.507 1.00 0.00 C ATOM 361 O LEU A 28 -0.532 -9.052 -3.993 1.00 0.00 O ATOM 362 CB LEU A 28 2.075 -6.942 -4.132 1.00 0.00 C ATOM 363 CG LEU A 28 0.874 -6.027 -4.375 1.00 0.00 C ATOM 364 CD1 LEU A 28 -0.029 -5.995 -3.151 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.337 -4.623 -4.734 1.00 0.00 C ATOM 0 H LEU A 28 3.807 -8.717 -3.939 1.00 0.00 H new ATOM 0 HA LEU A 28 1.472 -8.370 -2.643 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.706 -6.485 -3.370 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.663 -6.987 -5.048 1.00 0.00 H new ATOM 0 HG LEU A 28 0.302 -6.425 -5.213 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.878 -5.339 -3.342 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.389 -7.002 -2.938 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.532 -5.622 -2.294 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.469 -3.986 -4.903 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.932 -4.216 -3.916 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.942 -4.660 -5.640 1.00 0.00 H new ATOM 377 N PHE A 29 0.829 -9.210 -5.777 1.00 0.00 N ATOM 378 CA PHE A 29 -0.207 -9.733 -6.659 1.00 0.00 C ATOM 379 C PHE A 29 -0.947 -10.893 -6.000 1.00 0.00 C ATOM 380 O PHE A 29 -2.178 -10.918 -5.961 1.00 0.00 O ATOM 381 CB PHE A 29 0.405 -10.192 -7.984 1.00 0.00 C ATOM 382 CG PHE A 29 -0.566 -10.179 -9.130 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.243 -9.019 -9.469 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.803 -11.328 -9.868 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.137 -9.003 -10.522 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.695 -11.319 -10.923 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.364 -10.155 -11.250 1.00 0.00 C ATOM 0 H PHE A 29 1.742 -9.100 -6.218 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.921 -8.933 -6.854 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.250 -9.548 -8.227 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.798 -11.201 -7.863 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.070 -8.116 -8.903 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.284 -12.241 -9.615 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.658 -8.091 -10.776 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.869 -12.221 -11.491 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.063 -10.146 -12.073 1.00 0.00 H new ATOM 397 N LYS A 30 -0.189 -11.853 -5.482 1.00 0.00 N ATOM 398 CA LYS A 30 -0.770 -13.017 -4.823 1.00 0.00 C ATOM 399 C LYS A 30 -1.733 -12.592 -3.719 1.00 0.00 C ATOM 400 O LYS A 30 -2.617 -13.354 -3.325 1.00 0.00 O ATOM 401 CB LYS A 30 0.333 -13.903 -4.239 1.00 0.00 C ATOM 402 CG LYS A 30 -0.141 -15.295 -3.861 1.00 0.00 C ATOM 403 CD LYS A 30 1.027 -16.233 -3.610 1.00 0.00 C ATOM 404 CE LYS A 30 1.513 -16.875 -4.900 1.00 0.00 C ATOM 405 NZ LYS A 30 0.776 -18.132 -5.206 1.00 0.00 N ATOM 0 H LYS A 30 0.831 -11.848 -5.506 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.326 -13.585 -5.568 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.141 -13.988 -4.965 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.748 -13.417 -3.356 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.762 -15.239 -2.967 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.766 -15.696 -4.659 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.845 -15.681 -3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.727 -17.010 -2.906 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.390 -16.172 -5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.579 -17.089 -4.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.137 -18.539 -6.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.914 -18.812 -4.432 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.238 -17.924 -5.308 1.00 0.00 H new ATOM 419 N HIS A 31 -1.558 -11.371 -3.224 1.00 0.00 N ATOM 420 CA HIS A 31 -2.413 -10.844 -2.167 1.00 0.00 C ATOM 421 C HIS A 31 -3.558 -10.023 -2.753 1.00 0.00 C ATOM 422 O HIS A 31 -4.696 -10.105 -2.288 1.00 0.00 O ATOM 423 CB HIS A 31 -1.596 -9.985 -1.201 1.00 0.00 C ATOM 424 CG HIS A 31 -2.436 -9.153 -0.282 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.613 -9.451 1.053 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.149 -8.026 -0.512 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.399 -8.544 1.604 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.738 -7.667 0.676 1.00 0.00 N ATOM 0 H HIS A 31 -0.831 -10.728 -3.538 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.836 -11.688 -1.622 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.954 -10.634 -0.605 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.942 -9.329 -1.775 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.238 -7.506 -1.454 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.712 -8.523 2.638 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.339 -6.855 0.818 1.00 0.00 H new ATOM 436 N LEU A 32 -3.250 -9.231 -3.773 1.00 0.00 N ATOM 437 CA LEU A 32 -4.252 -8.393 -4.422 1.00 0.00 C ATOM 438 C LEU A 32 -5.472 -9.216 -4.824 1.00 0.00 C ATOM 439 O LEU A 32 -6.595 -8.712 -4.841 1.00 0.00 O ATOM 440 CB LEU A 32 -3.656 -7.711 -5.655 1.00 0.00 C ATOM 441 CG LEU A 32 -2.986 -6.358 -5.414 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.017 -6.034 -6.540 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.032 -5.261 -5.277 1.00 0.00 C ATOM 0 H LEU A 32 -2.313 -9.151 -4.169 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.568 -7.631 -3.710 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.922 -8.384 -6.099 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.449 -7.575 -6.390 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.423 -6.414 -4.482 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.550 -5.067 -6.351 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.248 -6.805 -6.591 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.558 -5.997 -7.486 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.537 -4.305 -5.106 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.623 -5.205 -6.191 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.687 -5.486 -4.435 1.00 0.00 H new ATOM 455 N ARG A 33 -5.244 -10.486 -5.144 1.00 0.00 N ATOM 456 CA ARG A 33 -6.324 -11.379 -5.544 1.00 0.00 C ATOM 457 C ARG A 33 -7.416 -11.422 -4.480 1.00 0.00 C ATOM 458 O ARG A 33 -8.605 -11.451 -4.797 1.00 0.00 O ATOM 459 CB ARG A 33 -5.783 -12.789 -5.792 1.00 0.00 C ATOM 460 CG ARG A 33 -5.127 -13.413 -4.572 1.00 0.00 C ATOM 461 CD ARG A 33 -6.132 -14.189 -3.735 1.00 0.00 C ATOM 462 NE ARG A 33 -5.664 -14.390 -2.366 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.443 -14.820 -1.379 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.720 -15.092 -1.608 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.944 -14.979 -0.160 1.00 0.00 N ATOM 0 H ARG A 33 -4.321 -10.919 -5.134 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.756 -10.995 -6.468 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.601 -13.430 -6.122 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.058 -12.753 -6.605 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.325 -14.079 -4.890 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.671 -12.632 -3.963 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.081 -13.653 -3.719 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.320 -15.157 -4.200 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.686 -14.189 -2.156 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.107 -14.971 -2.544 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.315 -15.422 -0.848 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.962 -14.771 0.020 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.543 -15.309 0.597 1.00 0.00 H new ATOM 479 N SER A 34 -7.004 -11.427 -3.216 1.00 0.00 N ATOM 480 CA SER A 34 -7.947 -11.471 -2.104 1.00 0.00 C ATOM 481 C SER A 34 -9.068 -10.455 -2.302 1.00 0.00 C ATOM 482 O SER A 34 -10.138 -10.569 -1.703 1.00 0.00 O ATOM 483 CB SER A 34 -7.224 -11.199 -0.784 1.00 0.00 C ATOM 484 OG SER A 34 -6.545 -12.355 -0.326 1.00 0.00 O ATOM 0 H SER A 34 -6.023 -11.401 -2.936 1.00 0.00 H new ATOM 0 HA SER A 34 -8.386 -12.468 -2.071 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.512 -10.384 -0.917 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.943 -10.874 -0.032 1.00 0.00 H new ATOM 0 HG SER A 34 -6.090 -12.154 0.518 1.00 0.00 H new ATOM 490 N HIS A 35 -8.815 -9.461 -3.148 1.00 0.00 N ATOM 491 CA HIS A 35 -9.802 -8.424 -3.427 1.00 0.00 C ATOM 492 C HIS A 35 -10.502 -8.684 -4.757 1.00 0.00 C ATOM 493 O HIS A 35 -11.662 -8.314 -4.940 1.00 0.00 O ATOM 494 CB HIS A 35 -9.135 -7.048 -3.449 1.00 0.00 C ATOM 495 CG HIS A 35 -8.321 -6.757 -2.226 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.834 -6.123 -1.114 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.023 -7.019 -1.943 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.886 -6.006 -0.200 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.778 -6.543 -0.679 1.00 0.00 N ATOM 0 H HIS A 35 -7.935 -9.352 -3.652 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.549 -8.445 -2.633 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.493 -6.978 -4.327 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.904 -6.282 -3.554 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.795 -5.796 -1.013 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.313 -7.511 -2.591 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.998 -5.549 0.772 1.00 0.00 H new ATOM 507 N GLU A 36 -9.790 -9.322 -5.680 1.00 0.00 N ATOM 508 CA GLU A 36 -10.345 -9.630 -6.994 1.00 0.00 C ATOM 509 C GLU A 36 -11.451 -10.675 -6.886 1.00 0.00 C ATOM 510 O GLU A 36 -12.373 -10.704 -7.701 1.00 0.00 O ATOM 511 CB GLU A 36 -9.244 -10.130 -7.932 1.00 0.00 C ATOM 512 CG GLU A 36 -9.064 -11.639 -7.908 1.00 0.00 C ATOM 513 CD GLU A 36 -8.097 -12.128 -8.968 1.00 0.00 C ATOM 514 OE1 GLU A 36 -8.138 -11.599 -10.099 1.00 0.00 O ATOM 515 OE2 GLU A 36 -7.297 -13.039 -8.667 1.00 0.00 O ATOM 0 H GLU A 36 -8.829 -9.636 -5.543 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.773 -8.715 -7.403 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.475 -9.816 -8.950 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.302 -9.656 -7.658 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.704 -11.943 -6.925 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -10.032 -12.119 -8.055 1.00 0.00 H new