USER MOD reduce.3.24.130724 H: found=0, std=0, add=187, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 184 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 -170:sc= 0.209 USER MOD Set 1.2: A 18 CYS SG : rot -98:sc= -0.716 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.75! C(o=-5.3!,f=-7.9!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.07 K(o=-5.3,f=-7.3) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0747) USER MOD Single : A 20 MET CE :methyl -134:sc= -0.579 (180deg=-4.5!) USER MOD Single : A 21 CYS SG : rot 25:sc= 0.102 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= -0.328 USER MOD Single : A 32 GLN : amide:sc= -0.0424 X(o=-0.042,f=-0.51) USER MOD Single : A 33 ASN : amide:sc= -0.0791 K(o=-0.079,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 127 N THR A 12 -6.768 8.925 -7.128 1.00 0.00 N ATOM 128 CA THR A 12 -7.375 7.641 -6.800 1.00 0.00 C ATOM 129 C THR A 12 -6.869 6.540 -7.725 1.00 0.00 C ATOM 130 O THR A 12 -6.581 6.785 -8.897 1.00 0.00 O ATOM 131 CB THR A 12 -8.911 7.707 -6.892 1.00 0.00 C ATOM 132 OG1 THR A 12 -9.465 6.390 -6.786 1.00 0.00 O ATOM 133 CG2 THR A 12 -9.348 8.343 -8.203 1.00 0.00 C ATOM 0 HA THR A 12 -7.089 7.409 -5.774 1.00 0.00 H new ATOM 0 HB THR A 12 -9.276 8.322 -6.069 1.00 0.00 H new ATOM 0 HG1 THR A 12 -10.442 6.440 -6.844 1.00 0.00 H new ATOM 0 HG21 THR A 12 -10.437 8.379 -8.245 1.00 0.00 H new ATOM 0 HG22 THR A 12 -8.949 9.355 -8.267 1.00 0.00 H new ATOM 0 HG23 THR A 12 -8.972 7.751 -9.038 1.00 0.00 H new ATOM 141 N TRP A 13 -6.762 5.329 -7.192 1.00 0.00 N ATOM 142 CA TRP A 13 -6.291 4.190 -7.971 1.00 0.00 C ATOM 143 C TRP A 13 -7.124 2.947 -7.678 1.00 0.00 C ATOM 144 O TRP A 13 -6.986 2.331 -6.621 1.00 0.00 O ATOM 145 CB TRP A 13 -4.817 3.914 -7.670 1.00 0.00 C ATOM 146 CG TRP A 13 -3.998 5.161 -7.519 1.00 0.00 C ATOM 147 CD1 TRP A 13 -3.308 5.558 -6.410 1.00 0.00 C ATOM 148 CD2 TRP A 13 -3.787 6.173 -8.509 1.00 0.00 C ATOM 149 NE1 TRP A 13 -2.680 6.756 -6.651 1.00 0.00 N ATOM 150 CE2 TRP A 13 -2.958 7.154 -7.932 1.00 0.00 C ATOM 151 CE3 TRP A 13 -4.217 6.344 -9.828 1.00 0.00 C ATOM 152 CZ2 TRP A 13 -2.552 8.289 -8.629 1.00 0.00 C ATOM 153 CZ3 TRP A 13 -3.813 7.471 -10.518 1.00 0.00 C ATOM 154 CH2 TRP A 13 -2.987 8.431 -9.919 1.00 0.00 C ATOM 0 H TRP A 13 -6.995 5.110 -6.223 1.00 0.00 H new ATOM 0 HA TRP A 13 -6.399 4.435 -9.027 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -4.744 3.327 -6.754 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -4.397 3.307 -8.472 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.262 5.011 -5.480 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -2.101 7.266 -5.984 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -4.853 5.609 -10.299 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -1.917 9.031 -8.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -4.140 7.614 -11.537 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -2.688 9.300 -10.486 1.00 0.00 H new ATOM 165 N LYS A 14 -7.987 2.583 -8.619 1.00 0.00 N ATOM 166 CA LYS A 14 -8.842 1.412 -8.462 1.00 0.00 C ATOM 167 C LYS A 14 -8.094 0.138 -8.842 1.00 0.00 C ATOM 168 O LYS A 14 -7.252 0.144 -9.740 1.00 0.00 O ATOM 169 CB LYS A 14 -10.099 1.554 -9.324 1.00 0.00 C ATOM 170 CG LYS A 14 -10.891 2.819 -9.041 1.00 0.00 C ATOM 171 CD LYS A 14 -11.950 3.063 -10.102 1.00 0.00 C ATOM 172 CE LYS A 14 -11.347 3.658 -11.365 1.00 0.00 C ATOM 173 NZ LYS A 14 -10.984 5.090 -11.185 1.00 0.00 N ATOM 0 H LYS A 14 -8.113 3.082 -9.500 1.00 0.00 H new ATOM 0 HA LYS A 14 -9.133 1.343 -7.414 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.812 1.543 -10.375 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -10.741 0.689 -9.160 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -11.366 2.741 -8.063 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.213 3.672 -8.999 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.448 2.124 -10.343 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.712 3.736 -9.709 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.459 3.091 -11.646 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.058 3.564 -12.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.770 5.513 -12.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.780 5.598 -10.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.149 5.162 -10.570 1.00 0.00 H new ATOM 187 N CYS A 15 -8.408 -0.955 -8.153 1.00 0.00 N ATOM 188 CA CYS A 15 -7.767 -2.237 -8.418 1.00 0.00 C ATOM 189 C CYS A 15 -8.332 -2.877 -9.683 1.00 0.00 C ATOM 190 O CYS A 15 -9.229 -2.325 -10.322 1.00 0.00 O ATOM 191 CB CYS A 15 -7.955 -3.180 -7.229 1.00 0.00 C ATOM 192 SG CYS A 15 -6.617 -4.399 -7.027 1.00 0.00 S ATOM 0 H CYS A 15 -9.103 -0.978 -7.407 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.702 -2.058 -8.567 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -8.032 -2.587 -6.318 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -8.900 -3.710 -7.346 1.00 0.00 H new ATOM 0 HG CYS A 15 -6.965 -5.282 -6.138 1.00 0.00 H new ATOM 197 N ARG A 16 -7.802 -4.042 -10.038 1.00 0.00 N ATOM 198 CA ARG A 16 -8.253 -4.757 -11.226 1.00 0.00 C ATOM 199 C ARG A 16 -9.265 -5.838 -10.859 1.00 0.00 C ATOM 200 O ARG A 16 -10.214 -6.089 -11.600 1.00 0.00 O ATOM 201 CB ARG A 16 -7.061 -5.384 -11.952 1.00 0.00 C ATOM 202 CG ARG A 16 -7.454 -6.205 -13.170 1.00 0.00 C ATOM 203 CD ARG A 16 -7.996 -5.325 -14.285 1.00 0.00 C ATOM 204 NE ARG A 16 -8.156 -6.062 -15.535 1.00 0.00 N ATOM 205 CZ ARG A 16 -8.925 -5.650 -16.537 1.00 0.00 C ATOM 206 NH1 ARG A 16 -9.600 -4.513 -16.436 1.00 0.00 N ATOM 207 NH2 ARG A 16 -9.020 -6.376 -17.644 1.00 0.00 N ATOM 0 H ARG A 16 -7.059 -4.512 -9.520 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.738 -4.040 -11.889 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.378 -4.593 -12.262 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -6.516 -6.021 -11.255 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.588 -6.759 -13.531 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -8.207 -6.940 -12.887 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.958 -4.909 -13.984 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -7.321 -4.484 -14.444 1.00 0.00 H new ATOM 0 HE ARG A 16 -7.650 -6.941 -15.645 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -9.530 -3.952 -15.587 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.189 -4.200 -17.207 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -8.502 -7.251 -17.726 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -9.611 -6.059 -18.413 1.00 0.00 H new ATOM 221 N GLU A 17 -9.054 -6.474 -9.711 1.00 0.00 N ATOM 222 CA GLU A 17 -9.947 -7.529 -9.248 1.00 0.00 C ATOM 223 C GLU A 17 -11.015 -6.967 -8.313 1.00 0.00 C ATOM 224 O GLU A 17 -12.182 -6.846 -8.687 1.00 0.00 O ATOM 225 CB GLU A 17 -9.153 -8.624 -8.532 1.00 0.00 C ATOM 226 CG GLU A 17 -9.893 -9.246 -7.360 1.00 0.00 C ATOM 227 CD GLU A 17 -9.504 -10.693 -7.126 1.00 0.00 C ATOM 228 OE1 GLU A 17 -8.413 -11.095 -7.580 1.00 0.00 O ATOM 229 OE2 GLU A 17 -10.292 -11.422 -6.488 1.00 0.00 O ATOM 0 H GLU A 17 -8.273 -6.277 -9.085 1.00 0.00 H new ATOM 0 HA GLU A 17 -10.441 -7.959 -10.120 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.902 -9.406 -9.248 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.212 -8.204 -8.175 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -9.689 -8.668 -6.458 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -10.966 -9.187 -7.540 1.00 0.00 H new ATOM 236 N CYS A 18 -10.606 -6.625 -7.096 1.00 0.00 N ATOM 237 CA CYS A 18 -11.525 -6.076 -6.106 1.00 0.00 C ATOM 238 C CYS A 18 -11.967 -4.668 -6.496 1.00 0.00 C ATOM 239 O CYS A 18 -12.872 -4.099 -5.885 1.00 0.00 O ATOM 240 CB CYS A 18 -10.867 -6.052 -4.726 1.00 0.00 C ATOM 241 SG CYS A 18 -9.304 -5.118 -4.664 1.00 0.00 S ATOM 0 H CYS A 18 -9.644 -6.718 -6.771 1.00 0.00 H new ATOM 0 HA CYS A 18 -12.406 -6.717 -6.070 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -11.565 -5.619 -4.010 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -10.678 -7.077 -4.407 1.00 0.00 H new ATOM 0 HG CYS A 18 -8.302 -5.942 -4.754 1.00 0.00 H new ATOM 246 N ASP A 19 -11.323 -4.114 -7.517 1.00 0.00 N ATOM 247 CA ASP A 19 -11.649 -2.773 -7.989 1.00 0.00 C ATOM 248 C ASP A 19 -11.669 -1.779 -6.833 1.00 0.00 C ATOM 249 O ASP A 19 -12.412 -0.798 -6.857 1.00 0.00 O ATOM 250 CB ASP A 19 -13.004 -2.776 -8.699 1.00 0.00 C ATOM 251 CG ASP A 19 -14.164 -2.908 -7.732 1.00 0.00 C ATOM 252 OD1 ASP A 19 -14.589 -1.877 -7.170 1.00 0.00 O ATOM 253 OD2 ASP A 19 -14.647 -4.044 -7.536 1.00 0.00 O ATOM 0 H ASP A 19 -10.572 -4.572 -8.034 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.877 -2.465 -8.695 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -13.114 -1.854 -9.270 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.035 -3.599 -9.413 1.00 0.00 H new ATOM 258 N MET A 20 -10.847 -2.039 -5.821 1.00 0.00 N ATOM 259 CA MET A 20 -10.771 -1.167 -4.655 1.00 0.00 C ATOM 260 C MET A 20 -10.025 0.121 -4.988 1.00 0.00 C ATOM 261 O MET A 20 -8.971 0.092 -5.626 1.00 0.00 O ATOM 262 CB MET A 20 -10.077 -1.887 -3.497 1.00 0.00 C ATOM 263 CG MET A 20 -10.563 -1.444 -2.127 1.00 0.00 C ATOM 264 SD MET A 20 -9.769 -2.346 -0.783 1.00 0.00 S ATOM 265 CE MET A 20 -8.436 -1.225 -0.364 1.00 0.00 C ATOM 0 H MET A 20 -10.225 -2.846 -5.785 1.00 0.00 H new ATOM 0 HA MET A 20 -11.788 -0.911 -4.357 1.00 0.00 H new ATOM 0 HB2 MET A 20 -10.236 -2.960 -3.600 1.00 0.00 H new ATOM 0 HB3 MET A 20 -9.003 -1.716 -3.565 1.00 0.00 H new ATOM 0 HG2 MET A 20 -10.373 -0.378 -2.006 1.00 0.00 H new ATOM 0 HG3 MET A 20 -11.642 -1.584 -2.066 1.00 0.00 H new ATOM 0 HE1 MET A 20 -7.508 -1.787 -0.257 1.00 0.00 H new ATOM 0 HE2 MET A 20 -8.322 -0.484 -1.155 1.00 0.00 H new ATOM 0 HE3 MET A 20 -8.666 -0.721 0.575 1.00 0.00 H new ATOM 275 N CYS A 21 -10.577 1.249 -4.554 1.00 0.00 N ATOM 276 CA CYS A 21 -9.964 2.548 -4.808 1.00 0.00 C ATOM 277 C CYS A 21 -8.930 2.879 -3.736 1.00 0.00 C ATOM 278 O CYS A 21 -9.150 2.634 -2.550 1.00 0.00 O ATOM 279 CB CYS A 21 -11.034 3.639 -4.857 1.00 0.00 C ATOM 280 SG CYS A 21 -11.944 3.851 -3.308 1.00 0.00 S ATOM 0 H CYS A 21 -11.448 1.290 -4.025 1.00 0.00 H new ATOM 0 HA CYS A 21 -9.459 2.502 -5.773 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -10.561 4.585 -5.121 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.741 3.404 -5.652 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.209 3.447 -2.314 1.00 0.00 H new ATOM 286 N PHE A 22 -7.802 3.436 -4.163 1.00 0.00 N ATOM 287 CA PHE A 22 -6.732 3.800 -3.241 1.00 0.00 C ATOM 288 C PHE A 22 -6.416 5.289 -3.334 1.00 0.00 C ATOM 289 O PHE A 22 -7.081 6.032 -4.055 1.00 0.00 O ATOM 290 CB PHE A 22 -5.475 2.980 -3.536 1.00 0.00 C ATOM 291 CG PHE A 22 -5.571 1.550 -3.087 1.00 0.00 C ATOM 292 CD1 PHE A 22 -6.365 0.646 -3.775 1.00 0.00 C ATOM 293 CD2 PHE A 22 -4.870 1.110 -1.976 1.00 0.00 C ATOM 294 CE1 PHE A 22 -6.456 -0.671 -3.364 1.00 0.00 C ATOM 295 CE2 PHE A 22 -4.957 -0.205 -1.561 1.00 0.00 C ATOM 296 CZ PHE A 22 -5.751 -1.096 -2.255 1.00 0.00 C ATOM 0 H PHE A 22 -7.605 3.645 -5.142 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.070 3.582 -2.228 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.280 3.003 -4.608 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.622 3.449 -3.046 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.919 0.974 -4.642 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.248 1.803 -1.428 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.077 -1.366 -3.909 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.404 -0.536 -0.694 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.821 -2.124 -1.931 1.00 0.00 H new ATOM 306 N SER A 23 -5.395 5.718 -2.599 1.00 0.00 N ATOM 307 CA SER A 23 -4.991 7.120 -2.595 1.00 0.00 C ATOM 308 C SER A 23 -3.627 7.295 -3.255 1.00 0.00 C ATOM 309 O SER A 23 -3.420 8.219 -4.041 1.00 0.00 O ATOM 310 CB SER A 23 -4.951 7.656 -1.163 1.00 0.00 C ATOM 311 OG SER A 23 -6.238 7.632 -0.572 1.00 0.00 O ATOM 0 H SER A 23 -4.832 5.115 -1.999 1.00 0.00 H new ATOM 0 HA SER A 23 -5.726 7.686 -3.167 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.263 7.057 -0.567 1.00 0.00 H new ATOM 0 HB3 SER A 23 -4.567 8.676 -1.164 1.00 0.00 H new ATOM 0 HG SER A 23 -6.184 7.978 0.343 1.00 0.00 H new ATOM 317 N GLN A 24 -2.700 6.400 -2.929 1.00 0.00 N ATOM 318 CA GLN A 24 -1.355 6.455 -3.489 1.00 0.00 C ATOM 319 C GLN A 24 -1.128 5.314 -4.475 1.00 0.00 C ATOM 320 O GLN A 24 -1.399 4.153 -4.169 1.00 0.00 O ATOM 321 CB GLN A 24 -0.312 6.394 -2.372 1.00 0.00 C ATOM 322 CG GLN A 24 -0.417 7.540 -1.378 1.00 0.00 C ATOM 323 CD GLN A 24 0.234 7.219 -0.047 1.00 0.00 C ATOM 324 OE1 GLN A 24 1.433 6.946 0.022 1.00 0.00 O ATOM 325 NE2 GLN A 24 -0.555 7.251 1.021 1.00 0.00 N ATOM 0 H GLN A 24 -2.856 5.628 -2.280 1.00 0.00 H new ATOM 0 HA GLN A 24 -1.250 7.399 -4.024 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.419 5.450 -1.838 1.00 0.00 H new ATOM 0 HB3 GLN A 24 0.684 6.399 -2.815 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.051 8.428 -1.802 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -1.468 7.780 -1.216 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.543 7.482 0.918 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.173 7.045 1.944 1.00 0.00 H new ATOM 334 N ALA A 25 -0.631 5.653 -5.660 1.00 0.00 N ATOM 335 CA ALA A 25 -0.366 4.656 -6.690 1.00 0.00 C ATOM 336 C ALA A 25 0.498 3.522 -6.149 1.00 0.00 C ATOM 337 O ALA A 25 0.172 2.347 -6.314 1.00 0.00 O ATOM 338 CB ALA A 25 0.304 5.305 -7.892 1.00 0.00 C ATOM 0 H ALA A 25 -0.404 6.610 -5.930 1.00 0.00 H new ATOM 0 HA ALA A 25 -1.320 4.232 -7.004 1.00 0.00 H new ATOM 0 HB1 ALA A 25 0.496 4.549 -8.653 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.350 6.075 -8.302 1.00 0.00 H new ATOM 0 HB3 ALA A 25 1.247 5.757 -7.583 1.00 0.00 H new ATOM 344 N SER A 26 1.602 3.883 -5.502 1.00 0.00 N ATOM 345 CA SER A 26 2.516 2.895 -4.940 1.00 0.00 C ATOM 346 C SER A 26 1.764 1.893 -4.069 1.00 0.00 C ATOM 347 O SER A 26 1.978 0.685 -4.167 1.00 0.00 O ATOM 348 CB SER A 26 3.605 3.586 -4.118 1.00 0.00 C ATOM 349 OG SER A 26 4.500 4.299 -4.955 1.00 0.00 O ATOM 0 H SER A 26 1.885 4.852 -5.354 1.00 0.00 H new ATOM 0 HA SER A 26 2.981 2.356 -5.765 1.00 0.00 H new ATOM 0 HB2 SER A 26 3.147 4.270 -3.404 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.156 2.843 -3.540 1.00 0.00 H new ATOM 0 HG SER A 26 5.186 4.733 -4.406 1.00 0.00 H new ATOM 355 N SER A 27 0.882 2.405 -3.216 1.00 0.00 N ATOM 356 CA SER A 27 0.101 1.557 -2.324 1.00 0.00 C ATOM 357 C SER A 27 -0.704 0.531 -3.116 1.00 0.00 C ATOM 358 O SER A 27 -0.737 -0.651 -2.772 1.00 0.00 O ATOM 359 CB SER A 27 -0.839 2.409 -1.469 1.00 0.00 C ATOM 360 OG SER A 27 -0.115 3.369 -0.718 1.00 0.00 O ATOM 0 H SER A 27 0.691 3.403 -3.124 1.00 0.00 H new ATOM 0 HA SER A 27 0.793 1.025 -1.671 1.00 0.00 H new ATOM 0 HB2 SER A 27 -1.562 2.914 -2.110 1.00 0.00 H new ATOM 0 HB3 SER A 27 -1.405 1.767 -0.795 1.00 0.00 H new ATOM 0 HG SER A 27 -0.738 3.902 -0.181 1.00 0.00 H new ATOM 366 N LEU A 28 -1.353 0.992 -4.180 1.00 0.00 N ATOM 367 CA LEU A 28 -2.160 0.116 -5.023 1.00 0.00 C ATOM 368 C LEU A 28 -1.283 -0.903 -5.744 1.00 0.00 C ATOM 369 O LEU A 28 -1.559 -2.103 -5.717 1.00 0.00 O ATOM 370 CB LEU A 28 -2.947 0.941 -6.043 1.00 0.00 C ATOM 371 CG LEU A 28 -3.724 0.145 -7.093 1.00 0.00 C ATOM 372 CD1 LEU A 28 -5.074 -0.288 -6.543 1.00 0.00 C ATOM 373 CD2 LEU A 28 -3.901 0.968 -8.361 1.00 0.00 C ATOM 0 H LEU A 28 -1.336 1.967 -4.479 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.859 -0.422 -4.383 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.650 1.575 -5.503 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.252 1.603 -6.559 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.152 -0.749 -7.341 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -5.613 -0.853 -7.304 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.925 -0.915 -5.664 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.654 0.593 -6.267 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -4.456 0.387 -9.098 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.451 1.880 -8.129 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.923 1.228 -8.766 1.00 0.00 H new ATOM 385 N ARG A 29 -0.226 -0.418 -6.386 1.00 0.00 N ATOM 386 CA ARG A 29 0.692 -1.287 -7.113 1.00 0.00 C ATOM 387 C ARG A 29 1.078 -2.497 -6.268 1.00 0.00 C ATOM 388 O ARG A 29 1.011 -3.637 -6.730 1.00 0.00 O ATOM 389 CB ARG A 29 1.947 -0.513 -7.519 1.00 0.00 C ATOM 390 CG ARG A 29 1.664 0.679 -8.419 1.00 0.00 C ATOM 391 CD ARG A 29 1.489 0.253 -9.868 1.00 0.00 C ATOM 392 NE ARG A 29 2.718 -0.305 -10.427 1.00 0.00 N ATOM 393 CZ ARG A 29 2.966 -0.378 -11.730 1.00 0.00 C ATOM 394 NH1 ARG A 29 2.075 0.070 -12.604 1.00 0.00 N ATOM 395 NH2 ARG A 29 4.108 -0.899 -12.161 1.00 0.00 N ATOM 0 H ARG A 29 0.016 0.572 -6.418 1.00 0.00 H new ATOM 0 HA ARG A 29 0.185 -1.640 -8.011 1.00 0.00 H new ATOM 0 HB2 ARG A 29 2.456 -0.166 -6.620 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.631 -1.190 -8.031 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.763 1.189 -8.077 1.00 0.00 H new ATOM 0 HG3 ARG A 29 2.483 1.395 -8.345 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.692 -0.487 -9.934 1.00 0.00 H new ATOM 0 HD3 ARG A 29 1.177 1.111 -10.463 1.00 0.00 H new ATOM 0 HE ARG A 29 3.424 -0.658 -9.781 1.00 0.00 H new ATOM 0 HH11 ARG A 29 1.197 0.472 -12.276 1.00 0.00 H new ATOM 0 HH12 ARG A 29 2.268 0.013 -13.604 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.796 -1.244 -11.492 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.298 -0.955 -13.162 1.00 0.00 H new ATOM 409 N LEU A 30 1.484 -2.242 -5.029 1.00 0.00 N ATOM 410 CA LEU A 30 1.882 -3.311 -4.119 1.00 0.00 C ATOM 411 C LEU A 30 0.671 -4.120 -3.666 1.00 0.00 C ATOM 412 O LEU A 30 0.744 -5.341 -3.525 1.00 0.00 O ATOM 413 CB LEU A 30 2.606 -2.729 -2.904 1.00 0.00 C ATOM 414 CG LEU A 30 3.903 -1.973 -3.193 1.00 0.00 C ATOM 415 CD1 LEU A 30 4.359 -1.205 -1.962 1.00 0.00 C ATOM 416 CD2 LEU A 30 4.988 -2.933 -3.657 1.00 0.00 C ATOM 0 H LEU A 30 1.546 -1.305 -4.631 1.00 0.00 H new ATOM 0 HA LEU A 30 2.560 -3.977 -4.653 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.923 -2.054 -2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.830 -3.544 -2.215 1.00 0.00 H new ATOM 0 HG LEU A 30 3.713 -1.257 -3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.284 -0.673 -2.187 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.589 -0.489 -1.674 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.531 -1.902 -1.142 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.904 -2.377 -3.858 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.176 -3.673 -2.879 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.663 -3.438 -4.567 1.00 0.00 H new ATOM 428 N HIS A 31 -0.443 -3.431 -3.440 1.00 0.00 N ATOM 429 CA HIS A 31 -1.672 -4.086 -3.005 1.00 0.00 C ATOM 430 C HIS A 31 -2.148 -5.095 -4.046 1.00 0.00 C ATOM 431 O HIS A 31 -2.981 -5.953 -3.756 1.00 0.00 O ATOM 432 CB HIS A 31 -2.764 -3.047 -2.748 1.00 0.00 C ATOM 433 CG HIS A 31 -4.151 -3.610 -2.810 1.00 0.00 C ATOM 434 ND1 HIS A 31 -4.787 -4.167 -1.720 1.00 0.00 N ATOM 435 CD2 HIS A 31 -5.026 -3.696 -3.839 1.00 0.00 C ATOM 436 CE1 HIS A 31 -5.992 -4.574 -2.077 1.00 0.00 C ATOM 437 NE2 HIS A 31 -6.162 -4.300 -3.358 1.00 0.00 N ATOM 0 H HIS A 31 -0.520 -2.420 -3.551 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.462 -4.619 -2.078 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.605 -2.600 -1.767 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -2.672 -2.246 -3.482 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.862 -3.354 -4.850 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.715 -5.050 -1.431 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -7.001 -4.504 -3.902 1.00 0.00 H new ATOM 445 N GLN A 32 -1.613 -4.984 -5.258 1.00 0.00 N ATOM 446 CA GLN A 32 -1.984 -5.887 -6.341 1.00 0.00 C ATOM 447 C GLN A 32 -1.197 -7.190 -6.258 1.00 0.00 C ATOM 448 O GLN A 32 -1.096 -7.929 -7.237 1.00 0.00 O ATOM 449 CB GLN A 32 -1.745 -5.217 -7.695 1.00 0.00 C ATOM 450 CG GLN A 32 -2.674 -4.045 -7.968 1.00 0.00 C ATOM 451 CD GLN A 32 -2.875 -3.791 -9.449 1.00 0.00 C ATOM 452 OE1 GLN A 32 -3.086 -4.722 -10.227 1.00 0.00 O ATOM 453 NE2 GLN A 32 -2.810 -2.526 -9.847 1.00 0.00 N ATOM 0 H GLN A 32 -0.922 -4.279 -5.514 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.044 -6.119 -6.240 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.713 -4.870 -7.742 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.868 -5.959 -8.484 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -3.641 -4.236 -7.502 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.267 -3.148 -7.501 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.633 -1.786 -9.168 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.937 -2.294 -10.832 1.00 0.00 H new ATOM 462 N ASN A 33 -0.639 -7.465 -5.084 1.00 0.00 N ATOM 463 CA ASN A 33 0.141 -8.680 -4.874 1.00 0.00 C ATOM 464 C ASN A 33 -0.707 -9.763 -4.215 1.00 0.00 C ATOM 465 O ASN A 33 -0.489 -10.955 -4.433 1.00 0.00 O ATOM 466 CB ASN A 33 1.368 -8.380 -4.010 1.00 0.00 C ATOM 467 CG ASN A 33 2.551 -7.906 -4.831 1.00 0.00 C ATOM 468 OD1 ASN A 33 2.852 -8.465 -5.886 1.00 0.00 O ATOM 469 ND2 ASN A 33 3.229 -6.871 -4.350 1.00 0.00 N ATOM 0 H ASN A 33 -0.712 -6.864 -4.263 1.00 0.00 H new ATOM 0 HA ASN A 33 0.471 -9.044 -5.847 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.113 -7.619 -3.273 1.00 0.00 H new ATOM 0 HB3 ASN A 33 1.648 -9.277 -3.458 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.035 -6.508 -4.859 1.00 0.00 H new ATOM 0 HD22 ASN A 33 2.944 -6.438 -3.471 1.00 0.00 H new ATOM 476 N VAL A 34 -1.674 -9.341 -3.407 1.00 0.00 N ATOM 477 CA VAL A 34 -2.556 -10.274 -2.717 1.00 0.00 C ATOM 478 C VAL A 34 -3.349 -11.118 -3.710 1.00 0.00 C ATOM 479 O VAL A 34 -3.647 -12.284 -3.451 1.00 0.00 O ATOM 480 CB VAL A 34 -3.538 -9.536 -1.788 1.00 0.00 C ATOM 481 CG1 VAL A 34 -2.795 -8.898 -0.624 1.00 0.00 C ATOM 482 CG2 VAL A 34 -4.325 -8.493 -2.566 1.00 0.00 C ATOM 0 H VAL A 34 -1.866 -8.358 -3.214 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.920 -10.925 -2.117 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.243 -10.262 -1.383 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.505 -8.381 0.021 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.281 -9.671 -0.053 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.065 -8.184 -1.006 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.014 -7.981 -1.894 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.637 -7.768 -3.001 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -4.889 -8.981 -3.361 1.00 0.00 H new ATOM 492 N HIS A 35 -3.688 -10.520 -4.847 1.00 0.00 N ATOM 493 CA HIS A 35 -4.446 -11.216 -5.881 1.00 0.00 C ATOM 494 C HIS A 35 -3.512 -11.952 -6.837 1.00 0.00 C ATOM 495 O HIS A 35 -3.778 -12.040 -8.036 1.00 0.00 O ATOM 496 CB HIS A 35 -5.316 -10.228 -6.658 1.00 0.00 C ATOM 497 CG HIS A 35 -5.926 -9.163 -5.800 1.00 0.00 C ATOM 498 ND1 HIS A 35 -6.864 -9.428 -4.825 1.00 0.00 N ATOM 499 CD2 HIS A 35 -5.725 -7.825 -5.774 1.00 0.00 C ATOM 500 CE1 HIS A 35 -7.216 -8.298 -4.237 1.00 0.00 C ATOM 501 NE2 HIS A 35 -6.538 -7.310 -4.794 1.00 0.00 N ATOM 0 H HIS A 35 -3.450 -9.555 -5.076 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.089 -11.949 -5.394 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -4.712 -9.757 -7.433 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -6.111 -10.776 -7.163 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -7.229 -10.352 -4.594 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.051 -7.266 -6.406 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.935 -8.199 -3.437 1.00 0.00 H new