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 -160:sc= -0.0883 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.128 USER MOD Set 1.3: A 20 MET CE :methyl -149:sc= -1.32 (180deg=-4.17!) USER MOD Set 1.4: A 31 HIS : no HD1:sc= -2.85! K(o=-9.3!,f=-11) USER MOD Set 1.5: A 35 HIS : no HE2:sc= -4.89! C(o=-9.3!,f=-10!) USER MOD Single : A 14 GLN : amide:sc= 0.446 K(o=0.45,f=-0.49) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -1.56 K(o=-1.6,f=-4.1!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 83:sc= 0.327 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.201 USER MOD Single : A 27 SER OG : rot 136:sc= 0.573 USER MOD Single : A 30 LYS NZ :NH3+ 163:sc= -0.0259 (180deg=-0.244) USER MOD Single : A 34 SER OG : rot 87:sc= 0.122 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.946 -1.300 -1.589 1.00 0.00 N ATOM 125 CA PRO A 12 8.785 -0.622 -2.879 1.00 0.00 C ATOM 126 C PRO A 12 7.377 -0.776 -3.444 1.00 0.00 C ATOM 127 O PRO A 12 6.867 0.119 -4.119 1.00 0.00 O ATOM 128 CB PRO A 12 9.803 -1.327 -3.779 1.00 0.00 C ATOM 129 CG PRO A 12 9.977 -2.675 -3.170 1.00 0.00 C ATOM 130 CD PRO A 12 9.816 -2.484 -1.687 1.00 0.00 C ATOM 0 HA PRO A 12 8.941 0.454 -2.796 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.441 -1.400 -4.805 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.747 -0.782 -3.812 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.237 -3.376 -3.556 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.959 -3.086 -3.406 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.362 -3.356 -1.216 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.775 -2.320 -1.196 1.00 0.00 H new ATOM 138 N PHE A 13 6.754 -1.916 -3.165 1.00 0.00 N ATOM 139 CA PHE A 13 5.405 -2.187 -3.646 1.00 0.00 C ATOM 140 C PHE A 13 4.398 -2.134 -2.501 1.00 0.00 C ATOM 141 O PHE A 13 4.703 -2.523 -1.374 1.00 0.00 O ATOM 142 CB PHE A 13 5.349 -3.557 -4.325 1.00 0.00 C ATOM 143 CG PHE A 13 6.330 -3.708 -5.452 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.016 -3.263 -6.726 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.567 -4.295 -5.237 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.918 -3.402 -7.765 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.472 -4.436 -6.272 1.00 0.00 C ATOM 148 CZ PHE A 13 8.148 -3.988 -7.537 1.00 0.00 C ATOM 0 H PHE A 13 7.162 -2.667 -2.608 1.00 0.00 H new ATOM 0 HA PHE A 13 5.144 -1.417 -4.372 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.541 -4.330 -3.581 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.342 -3.724 -4.706 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.056 -2.803 -6.910 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.827 -4.646 -4.249 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.661 -3.053 -8.754 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.432 -4.896 -6.091 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.855 -4.095 -8.347 1.00 0.00 H new ATOM 158 N GLN A 14 3.197 -1.647 -2.799 1.00 0.00 N ATOM 159 CA GLN A 14 2.146 -1.541 -1.794 1.00 0.00 C ATOM 160 C GLN A 14 0.790 -1.918 -2.383 1.00 0.00 C ATOM 161 O GLN A 14 0.591 -1.861 -3.597 1.00 0.00 O ATOM 162 CB GLN A 14 2.093 -0.121 -1.229 1.00 0.00 C ATOM 163 CG GLN A 14 0.936 0.110 -0.270 1.00 0.00 C ATOM 164 CD GLN A 14 1.130 1.341 0.593 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.879 2.251 0.237 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.454 1.377 1.735 1.00 0.00 N ATOM 0 H GLN A 14 2.928 -1.320 -3.727 1.00 0.00 H new ATOM 0 HA GLN A 14 2.377 -2.237 -0.987 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.029 0.091 -0.713 1.00 0.00 H new ATOM 0 HB3 GLN A 14 2.017 0.587 -2.054 1.00 0.00 H new ATOM 0 HG2 GLN A 14 0.012 0.212 -0.839 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.820 -0.764 0.371 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.156 0.601 1.991 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.545 2.181 2.356 1.00 0.00 H new ATOM 175 N CYS A 15 -0.140 -2.302 -1.515 1.00 0.00 N ATOM 176 CA CYS A 15 -1.477 -2.689 -1.948 1.00 0.00 C ATOM 177 C CYS A 15 -2.388 -1.469 -2.057 1.00 0.00 C ATOM 178 O CYS A 15 -2.422 -0.624 -1.163 1.00 0.00 O ATOM 179 CB CYS A 15 -2.078 -3.703 -0.973 1.00 0.00 C ATOM 180 SG CYS A 15 -3.362 -4.768 -1.705 1.00 0.00 S ATOM 0 H CYS A 15 0.008 -2.353 -0.507 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.394 -3.148 -2.933 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.279 -4.332 -0.582 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.505 -3.167 -0.126 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.092 -5.280 -0.759 1.00 0.00 H new ATOM 185 N LYS A 16 -3.125 -1.385 -3.159 1.00 0.00 N ATOM 186 CA LYS A 16 -4.038 -0.271 -3.386 1.00 0.00 C ATOM 187 C LYS A 16 -5.450 -0.623 -2.930 1.00 0.00 C ATOM 188 O LYS A 16 -6.391 0.138 -3.153 1.00 0.00 O ATOM 189 CB LYS A 16 -4.050 0.111 -4.868 1.00 0.00 C ATOM 190 CG LYS A 16 -2.681 0.483 -5.411 1.00 0.00 C ATOM 191 CD LYS A 16 -2.157 1.760 -4.777 1.00 0.00 C ATOM 192 CE LYS A 16 -0.870 2.225 -5.440 1.00 0.00 C ATOM 193 NZ LYS A 16 -0.495 3.603 -5.019 1.00 0.00 N ATOM 0 H LYS A 16 -3.108 -2.076 -3.910 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.687 0.579 -2.800 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.447 -0.723 -5.446 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.730 0.951 -5.013 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -1.981 -0.331 -5.223 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.740 0.610 -6.492 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.911 2.543 -4.856 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.980 1.594 -3.714 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.063 1.537 -5.189 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.989 2.196 -6.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.387 3.883 -5.493 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.253 4.265 -5.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.357 3.626 -3.988 1.00 0.00 H new ATOM 207 N GLU A 17 -5.589 -1.780 -2.290 1.00 0.00 N ATOM 208 CA GLU A 17 -6.888 -2.231 -1.802 1.00 0.00 C ATOM 209 C GLU A 17 -7.003 -2.026 -0.294 1.00 0.00 C ATOM 210 O GLU A 17 -7.996 -1.488 0.197 1.00 0.00 O ATOM 211 CB GLU A 17 -7.102 -3.706 -2.145 1.00 0.00 C ATOM 212 CG GLU A 17 -6.660 -4.074 -3.551 1.00 0.00 C ATOM 213 CD GLU A 17 -7.497 -3.399 -4.621 1.00 0.00 C ATOM 214 OE1 GLU A 17 -7.420 -2.158 -4.739 1.00 0.00 O ATOM 215 OE2 GLU A 17 -8.228 -4.111 -5.340 1.00 0.00 O ATOM 0 H GLU A 17 -4.820 -2.421 -2.097 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.659 -1.636 -2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.555 -4.320 -1.429 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.159 -3.947 -2.031 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.614 -3.796 -3.684 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.721 -5.155 -3.676 1.00 0.00 H new ATOM 222 N CYS A 18 -5.981 -2.460 0.436 1.00 0.00 N ATOM 223 CA CYS A 18 -5.966 -2.326 1.888 1.00 0.00 C ATOM 224 C CYS A 18 -4.741 -1.543 2.350 1.00 0.00 C ATOM 225 O CYS A 18 -4.732 -0.966 3.436 1.00 0.00 O ATOM 226 CB CYS A 18 -5.982 -3.706 2.548 1.00 0.00 C ATOM 227 SG CYS A 18 -4.557 -4.755 2.114 1.00 0.00 S ATOM 0 H CYS A 18 -5.152 -2.908 0.046 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.859 -1.777 2.186 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.010 -3.579 3.630 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.899 -4.222 2.264 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.660 -5.900 2.722 1.00 0.00 H new ATOM 232 N GLY A 19 -3.706 -1.527 1.515 1.00 0.00 N ATOM 233 CA GLY A 19 -2.489 -0.813 1.854 1.00 0.00 C ATOM 234 C GLY A 19 -1.364 -1.744 2.259 1.00 0.00 C ATOM 235 O GLY A 19 -0.308 -1.295 2.705 1.00 0.00 O ATOM 0 H GLY A 19 -3.689 -1.996 0.609 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.172 -0.216 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.694 -0.119 2.669 1.00 0.00 H new ATOM 239 N MET A 20 -1.590 -3.045 2.106 1.00 0.00 N ATOM 240 CA MET A 20 -0.586 -4.041 2.460 1.00 0.00 C ATOM 241 C MET A 20 0.704 -3.815 1.677 1.00 0.00 C ATOM 242 O MET A 20 0.683 -3.677 0.455 1.00 0.00 O ATOM 243 CB MET A 20 -1.118 -5.450 2.192 1.00 0.00 C ATOM 244 CG MET A 20 -1.847 -6.060 3.379 1.00 0.00 C ATOM 245 SD MET A 20 -0.733 -6.903 4.519 1.00 0.00 S ATOM 246 CE MET A 20 -0.045 -8.165 3.449 1.00 0.00 C ATOM 0 H MET A 20 -2.459 -3.433 1.739 1.00 0.00 H new ATOM 0 HA MET A 20 -0.368 -3.939 3.523 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.794 -5.418 1.338 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.286 -6.097 1.915 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.383 -5.276 3.914 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.594 -6.767 3.018 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.193 -9.051 4.038 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.772 -8.425 2.679 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.863 -7.787 2.978 1.00 0.00 H new ATOM 256 N ASN A 21 1.825 -3.778 2.390 1.00 0.00 N ATOM 257 CA ASN A 21 3.124 -3.568 1.762 1.00 0.00 C ATOM 258 C ASN A 21 3.814 -4.899 1.479 1.00 0.00 C ATOM 259 O ASN A 21 3.711 -5.842 2.264 1.00 0.00 O ATOM 260 CB ASN A 21 4.012 -2.700 2.656 1.00 0.00 C ATOM 261 CG ASN A 21 4.476 -3.436 3.898 1.00 0.00 C ATOM 262 OD1 ASN A 21 5.149 -4.463 3.810 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.118 -2.912 5.064 1.00 0.00 N ATOM 0 H ASN A 21 1.860 -3.891 3.403 1.00 0.00 H new ATOM 0 HA ASN A 21 2.962 -3.055 0.814 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.881 -2.368 2.088 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.463 -1.806 2.951 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.401 -3.363 5.934 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.560 -2.059 5.090 1.00 0.00 H new ATOM 270 N PHE A 22 4.517 -4.968 0.354 1.00 0.00 N ATOM 271 CA PHE A 22 5.224 -6.184 -0.033 1.00 0.00 C ATOM 272 C PHE A 22 6.617 -5.857 -0.563 1.00 0.00 C ATOM 273 O PHE A 22 6.824 -4.826 -1.202 1.00 0.00 O ATOM 274 CB PHE A 22 4.428 -6.946 -1.093 1.00 0.00 C ATOM 275 CG PHE A 22 3.092 -7.432 -0.607 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.005 -6.574 -0.557 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.924 -8.745 -0.199 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.774 -7.018 -0.110 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.696 -9.194 0.249 1.00 0.00 C ATOM 280 CZ PHE A 22 0.620 -8.329 0.294 1.00 0.00 C ATOM 0 H PHE A 22 4.613 -4.196 -0.306 1.00 0.00 H new ATOM 0 HA PHE A 22 5.329 -6.811 0.852 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.278 -6.299 -1.957 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.015 -7.800 -1.432 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.121 -5.547 -0.871 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.762 -9.426 -0.231 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.066 -6.340 -0.077 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.578 -10.220 0.564 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.340 -8.678 0.645 1.00 0.00 H new ATOM 290 N SER A 23 7.570 -6.744 -0.291 1.00 0.00 N ATOM 291 CA SER A 23 8.944 -6.549 -0.736 1.00 0.00 C ATOM 292 C SER A 23 9.078 -6.837 -2.229 1.00 0.00 C ATOM 293 O SER A 23 9.612 -6.024 -2.983 1.00 0.00 O ATOM 294 CB SER A 23 9.892 -7.452 0.056 1.00 0.00 C ATOM 295 OG SER A 23 11.236 -7.264 -0.353 1.00 0.00 O ATOM 0 H SER A 23 7.415 -7.604 0.235 1.00 0.00 H new ATOM 0 HA SER A 23 9.213 -5.508 -0.559 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.799 -7.237 1.121 1.00 0.00 H new ATOM 0 HB3 SER A 23 9.608 -8.495 -0.085 1.00 0.00 H new ATOM 0 HG SER A 23 11.822 -7.851 0.169 1.00 0.00 H new ATOM 301 N TRP A 24 8.589 -7.999 -2.646 1.00 0.00 N ATOM 302 CA TRP A 24 8.654 -8.395 -4.049 1.00 0.00 C ATOM 303 C TRP A 24 7.505 -7.782 -4.841 1.00 0.00 C ATOM 304 O TRP A 24 6.584 -7.199 -4.267 1.00 0.00 O ATOM 305 CB TRP A 24 8.618 -9.920 -4.171 1.00 0.00 C ATOM 306 CG TRP A 24 9.234 -10.624 -3.001 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.659 -10.846 -1.782 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.545 -11.197 -2.938 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.533 -11.522 -0.966 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.697 -11.750 -1.651 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.604 -11.298 -3.844 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.865 -12.392 -1.251 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.764 -11.935 -3.445 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.887 -12.477 -2.158 1.00 0.00 C ATOM 0 H TRP A 24 8.144 -8.683 -2.034 1.00 0.00 H new ATOM 0 HA TRP A 24 9.593 -8.026 -4.463 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.583 -10.244 -4.277 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.140 -10.217 -5.081 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.663 -10.536 -1.501 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.345 -11.808 -0.005 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.518 -10.886 -4.838 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.962 -12.809 -0.259 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.590 -12.017 -4.136 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.805 -12.971 -1.877 1.00 0.00 H new ATOM 325 N SER A 25 7.564 -7.918 -6.162 1.00 0.00 N ATOM 326 CA SER A 25 6.529 -7.373 -7.033 1.00 0.00 C ATOM 327 C SER A 25 5.371 -8.356 -7.181 1.00 0.00 C ATOM 328 O SER A 25 4.218 -8.021 -6.907 1.00 0.00 O ATOM 329 CB SER A 25 7.111 -7.043 -8.408 1.00 0.00 C ATOM 330 OG SER A 25 6.168 -6.354 -9.210 1.00 0.00 O ATOM 0 H SER A 25 8.317 -8.401 -6.652 1.00 0.00 H new ATOM 0 HA SER A 25 6.151 -6.458 -6.578 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.007 -6.433 -8.290 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.415 -7.963 -8.908 1.00 0.00 H new ATOM 0 HG SER A 25 6.188 -5.399 -8.991 1.00 0.00 H new ATOM 336 N CYS A 26 5.687 -9.570 -7.617 1.00 0.00 N ATOM 337 CA CYS A 26 4.674 -10.603 -7.803 1.00 0.00 C ATOM 338 C CYS A 26 3.984 -10.933 -6.483 1.00 0.00 C ATOM 339 O CYS A 26 2.781 -11.187 -6.447 1.00 0.00 O ATOM 340 CB CYS A 26 5.305 -11.866 -8.392 1.00 0.00 C ATOM 341 SG CYS A 26 6.632 -12.567 -7.383 1.00 0.00 S ATOM 0 H CYS A 26 6.636 -9.863 -7.848 1.00 0.00 H new ATOM 0 HA CYS A 26 3.926 -10.221 -8.498 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.528 -12.619 -8.526 1.00 0.00 H new ATOM 0 HB3 CYS A 26 5.699 -11.635 -9.382 1.00 0.00 H new ATOM 0 HG CYS A 26 7.101 -13.632 -7.962 1.00 0.00 H new ATOM 347 N SER A 27 4.756 -10.928 -5.401 1.00 0.00 N ATOM 348 CA SER A 27 4.221 -11.232 -4.079 1.00 0.00 C ATOM 349 C SER A 27 2.911 -10.487 -3.839 1.00 0.00 C ATOM 350 O SER A 27 1.909 -11.082 -3.440 1.00 0.00 O ATOM 351 CB SER A 27 5.237 -10.862 -2.997 1.00 0.00 C ATOM 352 OG SER A 27 6.282 -11.816 -2.931 1.00 0.00 O ATOM 0 H SER A 27 5.754 -10.717 -5.414 1.00 0.00 H new ATOM 0 HA SER A 27 4.024 -12.303 -4.031 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.653 -9.876 -3.206 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.737 -10.798 -2.031 1.00 0.00 H new ATOM 0 HG SER A 27 7.142 -11.354 -2.848 1.00 0.00 H new ATOM 358 N LEU A 28 2.926 -9.182 -4.086 1.00 0.00 N ATOM 359 CA LEU A 28 1.740 -8.354 -3.897 1.00 0.00 C ATOM 360 C LEU A 28 0.547 -8.933 -4.650 1.00 0.00 C ATOM 361 O LEU A 28 -0.522 -9.140 -4.075 1.00 0.00 O ATOM 362 CB LEU A 28 2.011 -6.925 -4.370 1.00 0.00 C ATOM 363 CG LEU A 28 0.781 -6.038 -4.566 1.00 0.00 C ATOM 364 CD1 LEU A 28 -0.032 -5.962 -3.283 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.195 -4.645 -5.020 1.00 0.00 C ATOM 0 H LEU A 28 3.746 -8.674 -4.418 1.00 0.00 H new ATOM 0 HA LEU A 28 1.503 -8.339 -2.833 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.670 -6.443 -3.648 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.554 -6.973 -5.314 1.00 0.00 H new ATOM 0 HG LEU A 28 0.157 -6.481 -5.342 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.903 -5.327 -3.441 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.359 -6.962 -3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.583 -5.542 -2.487 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.307 -4.027 -5.155 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.840 -4.194 -4.266 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.734 -4.715 -5.965 1.00 0.00 H new ATOM 377 N PHE A 29 0.737 -9.193 -5.940 1.00 0.00 N ATOM 378 CA PHE A 29 -0.324 -9.749 -6.772 1.00 0.00 C ATOM 379 C PHE A 29 -1.012 -10.915 -6.068 1.00 0.00 C ATOM 380 O PHE A 29 -2.240 -11.008 -6.049 1.00 0.00 O ATOM 381 CB PHE A 29 0.243 -10.213 -8.115 1.00 0.00 C ATOM 382 CG PHE A 29 -0.792 -10.314 -9.199 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.254 -9.177 -9.842 1.00 0.00 C ATOM 384 CD2 PHE A 29 -1.302 -11.546 -9.575 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.206 -9.266 -10.841 1.00 0.00 C ATOM 386 CE2 PHE A 29 -2.253 -11.641 -10.573 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.707 -10.500 -11.206 1.00 0.00 C ATOM 0 H PHE A 29 1.615 -9.028 -6.431 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.062 -8.966 -6.948 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.022 -9.519 -8.431 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.717 -11.186 -7.984 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -0.866 -8.210 -9.560 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.953 -12.442 -9.083 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -2.557 -8.372 -11.335 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -2.641 -12.607 -10.858 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.452 -10.573 -11.984 1.00 0.00 H new ATOM 397 N LYS A 30 -0.212 -11.805 -5.490 1.00 0.00 N ATOM 398 CA LYS A 30 -0.742 -12.966 -4.784 1.00 0.00 C ATOM 399 C LYS A 30 -1.742 -12.541 -3.713 1.00 0.00 C ATOM 400 O LYS A 30 -2.678 -13.277 -3.397 1.00 0.00 O ATOM 401 CB LYS A 30 0.397 -13.763 -4.145 1.00 0.00 C ATOM 402 CG LYS A 30 0.079 -15.236 -3.959 1.00 0.00 C ATOM 403 CD LYS A 30 1.191 -15.958 -3.216 1.00 0.00 C ATOM 404 CE LYS A 30 1.220 -15.572 -1.745 1.00 0.00 C ATOM 405 NZ LYS A 30 0.024 -16.075 -1.015 1.00 0.00 N ATOM 0 H LYS A 30 0.806 -11.744 -5.497 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.257 -13.597 -5.508 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.288 -13.668 -4.765 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.635 -13.326 -3.175 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.855 -15.340 -3.408 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.072 -15.702 -4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.052 -17.035 -3.308 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.151 -15.720 -3.675 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.122 -15.972 -1.283 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.270 -14.487 -1.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.207 -16.051 0.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.795 -15.473 -1.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.176 -17.052 -1.308 1.00 0.00 H new ATOM 419 N HIS A 31 -1.540 -11.350 -3.159 1.00 0.00 N ATOM 420 CA HIS A 31 -2.426 -10.827 -2.125 1.00 0.00 C ATOM 421 C HIS A 31 -3.575 -10.036 -2.744 1.00 0.00 C ATOM 422 O HIS A 31 -4.726 -10.160 -2.321 1.00 0.00 O ATOM 423 CB HIS A 31 -1.645 -9.940 -1.155 1.00 0.00 C ATOM 424 CG HIS A 31 -2.519 -9.121 -0.256 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.733 -9.429 1.071 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.235 -7.998 -0.500 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.543 -8.532 1.604 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.862 -7.653 0.671 1.00 0.00 N ATOM 0 H HIS A 31 -0.771 -10.729 -3.409 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.843 -11.672 -1.577 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.996 -10.567 -0.544 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.999 -9.273 -1.726 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.300 -7.472 -1.441 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.886 -8.519 2.628 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.475 -6.848 0.800 1.00 0.00 H new ATOM 436 N LEU A 32 -3.256 -9.224 -3.745 1.00 0.00 N ATOM 437 CA LEU A 32 -4.262 -8.412 -4.421 1.00 0.00 C ATOM 438 C LEU A 32 -5.477 -9.252 -4.798 1.00 0.00 C ATOM 439 O LEU A 32 -6.616 -8.795 -4.698 1.00 0.00 O ATOM 440 CB LEU A 32 -3.666 -7.765 -5.673 1.00 0.00 C ATOM 441 CG LEU A 32 -3.018 -6.394 -5.477 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.222 -5.999 -6.711 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.075 -5.345 -5.164 1.00 0.00 C ATOM 0 H LEU A 32 -2.309 -9.110 -4.107 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.584 -7.630 -3.733 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.919 -8.442 -6.087 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.455 -7.668 -6.418 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.333 -6.454 -4.632 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.768 -5.021 -6.553 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.440 -6.737 -6.891 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.886 -5.956 -7.574 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.596 -4.375 -5.028 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.785 -5.286 -5.989 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.602 -5.621 -4.251 1.00 0.00 H new ATOM 455 N ARG A 33 -5.227 -10.484 -5.230 1.00 0.00 N ATOM 456 CA ARG A 33 -6.301 -11.389 -5.621 1.00 0.00 C ATOM 457 C ARG A 33 -7.357 -11.486 -4.524 1.00 0.00 C ATOM 458 O ARG A 33 -8.543 -11.664 -4.803 1.00 0.00 O ATOM 459 CB ARG A 33 -5.740 -12.779 -5.927 1.00 0.00 C ATOM 460 CG ARG A 33 -5.150 -13.478 -4.713 1.00 0.00 C ATOM 461 CD ARG A 33 -6.196 -14.309 -3.986 1.00 0.00 C ATOM 462 NE ARG A 33 -6.689 -15.410 -4.810 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.025 -16.546 -4.991 1.00 0.00 C ATOM 464 NH1 ARG A 33 -4.847 -16.730 -4.411 1.00 0.00 N ATOM 465 NH2 ARG A 33 -6.539 -17.502 -5.755 1.00 0.00 N ATOM 0 H ARG A 33 -4.290 -10.878 -5.318 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.770 -10.988 -6.519 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.535 -13.399 -6.342 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.971 -12.690 -6.694 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.327 -14.120 -5.026 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.734 -12.736 -4.031 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.767 -14.708 -3.067 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.031 -13.670 -3.698 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.592 -15.300 -5.271 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.448 -15.998 -3.824 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.340 -17.604 -4.552 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.445 -17.365 -6.204 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.028 -18.374 -5.893 1.00 0.00 H new ATOM 479 N SER A 34 -6.918 -11.367 -3.275 1.00 0.00 N ATOM 480 CA SER A 34 -7.825 -11.445 -2.135 1.00 0.00 C ATOM 481 C SER A 34 -8.958 -10.433 -2.272 1.00 0.00 C ATOM 482 O SER A 34 -9.963 -10.509 -1.565 1.00 0.00 O ATOM 483 CB SER A 34 -7.062 -11.200 -0.832 1.00 0.00 C ATOM 484 OG SER A 34 -6.066 -12.187 -0.631 1.00 0.00 O ATOM 0 H SER A 34 -5.940 -11.216 -3.027 1.00 0.00 H new ATOM 0 HA SER A 34 -8.256 -12.446 -2.113 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.600 -10.213 -0.857 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.758 -11.205 0.007 1.00 0.00 H new ATOM 0 HG SER A 34 -5.240 -11.915 -1.084 1.00 0.00 H new ATOM 490 N HIS A 35 -8.789 -9.485 -3.189 1.00 0.00 N ATOM 491 CA HIS A 35 -9.798 -8.457 -3.420 1.00 0.00 C ATOM 492 C HIS A 35 -10.547 -8.715 -4.724 1.00 0.00 C ATOM 493 O HIS A 35 -11.716 -8.357 -4.860 1.00 0.00 O ATOM 494 CB HIS A 35 -9.147 -7.074 -3.457 1.00 0.00 C ATOM 495 CG HIS A 35 -8.350 -6.754 -2.230 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.891 -6.145 -1.118 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.044 -6.964 -1.944 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.953 -5.993 -0.201 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.822 -6.482 -0.677 1.00 0.00 N ATOM 0 H HIS A 35 -7.964 -9.408 -3.783 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.513 -8.492 -2.598 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.497 -7.011 -4.329 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.923 -6.319 -3.583 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.864 -5.857 -1.019 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.313 -7.425 -2.591 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.088 -5.545 0.772 1.00 0.00 H new ATOM 507 N GLU A 36 -9.864 -9.337 -5.680 1.00 0.00 N ATOM 508 CA GLU A 36 -10.465 -9.640 -6.974 1.00 0.00 C ATOM 509 C GLU A 36 -11.519 -10.736 -6.840 1.00 0.00 C ATOM 510 O GLU A 36 -12.442 -10.827 -7.650 1.00 0.00 O ATOM 511 CB GLU A 36 -9.390 -10.071 -7.973 1.00 0.00 C ATOM 512 CG GLU A 36 -9.066 -11.555 -7.917 1.00 0.00 C ATOM 513 CD GLU A 36 -8.200 -12.007 -9.077 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.087 -11.462 -9.233 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.635 -12.905 -9.827 1.00 0.00 O ATOM 0 H GLU A 36 -8.895 -9.641 -5.583 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.950 -8.735 -7.341 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.720 -9.818 -8.981 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.480 -9.502 -7.783 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.556 -11.777 -6.980 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.994 -12.126 -7.917 1.00 0.00 H new