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= -0.564 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= -0.138 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.69! C(o=-9.3!,f=-9.2!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.95 K(o=-9.3,f=-10!) USER MOD Set 2.1: A 25 SER OG : rot 180:sc= -0.141 USER MOD Set 2.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0.0336 X(o=0.034,f=-0.46) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl -142:sc= -0.0901 (180deg=-2.69!) USER MOD Single : A 21 ASN : amide:sc= -3! C(o=-3!,f=-6.3!) USER MOD Single : A 23 SER OG : rot 82:sc= -1.02 USER MOD Single : A 27 SER OG : rot 160:sc= 1.12 USER MOD Single : A 30 LYS NZ :NH3+ -125:sc= -0.149 (180deg=-1.35) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.761 -1.030 -1.704 1.00 0.00 N ATOM 125 CA PRO A 12 8.495 -0.392 -2.996 1.00 0.00 C ATOM 126 C PRO A 12 7.070 -0.637 -3.481 1.00 0.00 C ATOM 127 O PRO A 12 6.438 0.251 -4.054 1.00 0.00 O ATOM 128 CB PRO A 12 9.502 -1.060 -3.936 1.00 0.00 C ATOM 129 CG PRO A 12 9.784 -2.382 -3.310 1.00 0.00 C ATOM 130 CD PRO A 12 9.691 -2.165 -1.825 1.00 0.00 C ATOM 0 HA PRO A 12 8.595 0.692 -2.943 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.091 -1.176 -4.939 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.410 -0.465 -4.031 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.065 -3.132 -3.641 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.773 -2.744 -3.590 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.314 -3.050 -1.312 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.664 -1.935 -1.391 1.00 0.00 H new ATOM 138 N PHE A 13 6.570 -1.845 -3.247 1.00 0.00 N ATOM 139 CA PHE A 13 5.219 -2.207 -3.660 1.00 0.00 C ATOM 140 C PHE A 13 4.245 -2.097 -2.491 1.00 0.00 C ATOM 141 O PHE A 13 4.616 -2.315 -1.338 1.00 0.00 O ATOM 142 CB PHE A 13 5.199 -3.630 -4.223 1.00 0.00 C ATOM 143 CG PHE A 13 6.241 -3.872 -5.278 1.00 0.00 C ATOM 144 CD1 PHE A 13 5.967 -3.616 -6.612 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.493 -4.354 -4.936 1.00 0.00 C ATOM 146 CE1 PHE A 13 6.923 -3.838 -7.585 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.454 -4.578 -5.905 1.00 0.00 C ATOM 148 CZ PHE A 13 8.168 -4.319 -7.231 1.00 0.00 C ATOM 0 H PHE A 13 7.080 -2.591 -2.773 1.00 0.00 H new ATOM 0 HA PHE A 13 4.905 -1.511 -4.438 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.348 -4.337 -3.407 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.214 -3.832 -4.643 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.995 -3.239 -6.895 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.722 -4.557 -3.900 1.00 0.00 H new ATOM 0 HE1 PHE A 13 6.697 -3.635 -8.621 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.427 -4.955 -5.625 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.917 -4.492 -7.990 1.00 0.00 H new ATOM 158 N GLN A 14 2.997 -1.757 -2.799 1.00 0.00 N ATOM 159 CA GLN A 14 1.970 -1.616 -1.774 1.00 0.00 C ATOM 160 C GLN A 14 0.600 -2.008 -2.319 1.00 0.00 C ATOM 161 O GLN A 14 0.361 -1.952 -3.526 1.00 0.00 O ATOM 162 CB GLN A 14 1.933 -0.179 -1.253 1.00 0.00 C ATOM 163 CG GLN A 14 0.774 0.096 -0.308 1.00 0.00 C ATOM 164 CD GLN A 14 0.892 1.439 0.386 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.529 2.361 -0.125 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.278 1.557 1.557 1.00 0.00 N ATOM 0 H GLN A 14 2.673 -1.574 -3.749 1.00 0.00 H new ATOM 0 HA GLN A 14 2.219 -2.286 -0.951 1.00 0.00 H new ATOM 0 HB2 GLN A 14 2.869 0.036 -0.738 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.870 0.504 -2.100 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.161 0.061 -0.867 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.727 -0.693 0.442 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.239 0.767 1.944 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.323 2.437 2.070 1.00 0.00 H new ATOM 175 N CYS A 15 -0.297 -2.404 -1.422 1.00 0.00 N ATOM 176 CA CYS A 15 -1.643 -2.806 -1.812 1.00 0.00 C ATOM 177 C CYS A 15 -2.582 -1.604 -1.842 1.00 0.00 C ATOM 178 O CYS A 15 -2.761 -0.916 -0.837 1.00 0.00 O ATOM 179 CB CYS A 15 -2.182 -3.864 -0.847 1.00 0.00 C ATOM 180 SG CYS A 15 -3.379 -5.014 -1.597 1.00 0.00 S ATOM 0 H CYS A 15 -0.116 -2.455 -0.420 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.592 -3.231 -2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.345 -4.437 -0.448 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.656 -3.363 -0.003 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.082 -5.580 -0.661 1.00 0.00 H new ATOM 185 N LYS A 16 -3.180 -1.357 -3.003 1.00 0.00 N ATOM 186 CA LYS A 16 -4.103 -0.239 -3.166 1.00 0.00 C ATOM 187 C LYS A 16 -5.496 -0.607 -2.665 1.00 0.00 C ATOM 188 O LYS A 16 -6.447 0.155 -2.837 1.00 0.00 O ATOM 189 CB LYS A 16 -4.171 0.182 -4.635 1.00 0.00 C ATOM 190 CG LYS A 16 -2.819 0.529 -5.232 1.00 0.00 C ATOM 191 CD LYS A 16 -2.253 1.804 -4.629 1.00 0.00 C ATOM 192 CE LYS A 16 -2.808 3.041 -5.318 1.00 0.00 C ATOM 193 NZ LYS A 16 -2.118 3.313 -6.609 1.00 0.00 N ATOM 0 H LYS A 16 -3.042 -1.916 -3.845 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.732 0.597 -2.572 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.618 -0.625 -5.215 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.831 1.044 -4.727 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.124 -0.294 -5.064 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.917 0.648 -6.311 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.490 1.841 -3.566 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.166 1.796 -4.713 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.875 2.909 -5.497 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.700 3.903 -4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -2.525 4.164 -7.048 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.104 3.464 -6.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.243 2.501 -7.247 1.00 0.00 H new ATOM 207 N GLU A 17 -5.608 -1.777 -2.046 1.00 0.00 N ATOM 208 CA GLU A 17 -6.886 -2.244 -1.521 1.00 0.00 C ATOM 209 C GLU A 17 -6.957 -2.048 -0.009 1.00 0.00 C ATOM 210 O GLU A 17 -7.885 -1.423 0.504 1.00 0.00 O ATOM 211 CB GLU A 17 -7.096 -3.720 -1.865 1.00 0.00 C ATOM 212 CG GLU A 17 -6.686 -4.078 -3.284 1.00 0.00 C ATOM 213 CD GLU A 17 -7.532 -3.378 -4.330 1.00 0.00 C ATOM 214 OE1 GLU A 17 -7.467 -2.134 -4.411 1.00 0.00 O ATOM 215 OE2 GLU A 17 -8.259 -4.075 -5.068 1.00 0.00 O ATOM 0 H GLU A 17 -4.830 -2.419 -1.895 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.677 -1.655 -1.985 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.526 -4.332 -1.166 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.147 -3.971 -1.725 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.639 -3.814 -3.433 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.766 -5.157 -3.420 1.00 0.00 H new ATOM 222 N CYS A 18 -5.970 -2.587 0.698 1.00 0.00 N ATOM 223 CA CYS A 18 -5.919 -2.474 2.151 1.00 0.00 C ATOM 224 C CYS A 18 -4.691 -1.682 2.592 1.00 0.00 C ATOM 225 O CYS A 18 -4.665 -1.114 3.683 1.00 0.00 O ATOM 226 CB CYS A 18 -5.900 -3.863 2.791 1.00 0.00 C ATOM 227 SG CYS A 18 -4.525 -4.920 2.236 1.00 0.00 S ATOM 0 H CYS A 18 -5.194 -3.107 0.288 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.811 -1.942 2.481 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.844 -3.751 3.874 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.842 -4.365 2.571 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.594 -6.072 2.834 1.00 0.00 H new ATOM 232 N GLY A 19 -3.675 -1.649 1.735 1.00 0.00 N ATOM 233 CA GLY A 19 -2.459 -0.924 2.053 1.00 0.00 C ATOM 234 C GLY A 19 -1.305 -1.848 2.390 1.00 0.00 C ATOM 235 O GLY A 19 -0.219 -1.391 2.745 1.00 0.00 O ATOM 0 H GLY A 19 -3.673 -2.112 0.826 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.182 -0.296 1.206 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.646 -0.259 2.896 1.00 0.00 H new ATOM 239 N MET A 20 -1.541 -3.152 2.280 1.00 0.00 N ATOM 240 CA MET A 20 -0.512 -4.142 2.576 1.00 0.00 C ATOM 241 C MET A 20 0.748 -3.876 1.759 1.00 0.00 C ATOM 242 O MET A 20 0.687 -3.709 0.542 1.00 0.00 O ATOM 243 CB MET A 20 -1.033 -5.551 2.288 1.00 0.00 C ATOM 244 CG MET A 20 -1.760 -6.182 3.465 1.00 0.00 C ATOM 245 SD MET A 20 -0.632 -6.875 4.688 1.00 0.00 S ATOM 246 CE MET A 20 0.020 -8.281 3.789 1.00 0.00 C ATOM 0 H MET A 20 -2.435 -3.547 1.988 1.00 0.00 H new ATOM 0 HA MET A 20 -0.261 -4.065 3.634 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.708 -5.512 1.433 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.195 -6.188 2.005 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.390 -5.432 3.942 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.421 -6.968 3.100 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.144 -9.123 4.470 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.672 -8.557 2.994 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.985 -8.020 3.355 1.00 0.00 H new ATOM 256 N ASN A 21 1.891 -3.839 2.438 1.00 0.00 N ATOM 257 CA ASN A 21 3.166 -3.593 1.775 1.00 0.00 C ATOM 258 C ASN A 21 3.855 -4.906 1.417 1.00 0.00 C ATOM 259 O ASN A 21 3.648 -5.928 2.072 1.00 0.00 O ATOM 260 CB ASN A 21 4.078 -2.754 2.672 1.00 0.00 C ATOM 261 CG ASN A 21 4.633 -3.549 3.838 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.974 -4.724 3.696 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.725 -2.911 4.999 1.00 0.00 N ATOM 0 H ASN A 21 1.960 -3.976 3.446 1.00 0.00 H new ATOM 0 HA ASN A 21 2.968 -3.044 0.854 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.903 -2.360 2.079 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.521 -1.898 3.052 1.00 0.00 H new ATOM 0 HD21 ASN A 21 5.090 -3.395 5.819 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.431 -1.937 5.070 1.00 0.00 H new ATOM 270 N PHE A 22 4.676 -4.872 0.372 1.00 0.00 N ATOM 271 CA PHE A 22 5.396 -6.059 -0.074 1.00 0.00 C ATOM 272 C PHE A 22 6.738 -5.680 -0.693 1.00 0.00 C ATOM 273 O PHE A 22 6.833 -4.717 -1.454 1.00 0.00 O ATOM 274 CB PHE A 22 4.556 -6.840 -1.087 1.00 0.00 C ATOM 275 CG PHE A 22 3.226 -7.284 -0.548 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.159 -6.402 -0.487 1.00 0.00 C ATOM 277 CD2 PHE A 22 3.043 -8.583 -0.102 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.934 -6.807 0.008 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.821 -8.994 0.394 1.00 0.00 C ATOM 280 CZ PHE A 22 0.765 -8.105 0.450 1.00 0.00 C ATOM 0 H PHE A 22 4.859 -4.035 -0.182 1.00 0.00 H new ATOM 0 HA PHE A 22 5.582 -6.689 0.796 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.393 -6.219 -1.968 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.117 -7.715 -1.414 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.286 -5.386 -0.830 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.865 -9.282 -0.143 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.110 -6.110 0.049 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.691 -10.010 0.738 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.191 -8.424 0.839 1.00 0.00 H new ATOM 290 N SER A 23 7.773 -6.445 -0.361 1.00 0.00 N ATOM 291 CA SER A 23 9.111 -6.188 -0.880 1.00 0.00 C ATOM 292 C SER A 23 9.199 -6.551 -2.360 1.00 0.00 C ATOM 293 O SER A 23 9.670 -5.760 -3.177 1.00 0.00 O ATOM 294 CB SER A 23 10.150 -6.983 -0.087 1.00 0.00 C ATOM 295 OG SER A 23 9.973 -8.377 -0.267 1.00 0.00 O ATOM 0 H SER A 23 7.711 -7.248 0.265 1.00 0.00 H new ATOM 0 HA SER A 23 9.317 -5.123 -0.771 1.00 0.00 H new ATOM 0 HB2 SER A 23 11.152 -6.697 -0.406 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.070 -6.737 0.972 1.00 0.00 H new ATOM 0 HG SER A 23 10.401 -8.656 -1.104 1.00 0.00 H new ATOM 301 N TRP A 24 8.742 -7.752 -2.696 1.00 0.00 N ATOM 302 CA TRP A 24 8.768 -8.221 -4.077 1.00 0.00 C ATOM 303 C TRP A 24 7.642 -7.590 -4.887 1.00 0.00 C ATOM 304 O TRP A 24 6.858 -6.797 -4.365 1.00 0.00 O ATOM 305 CB TRP A 24 8.654 -9.745 -4.122 1.00 0.00 C ATOM 306 CG TRP A 24 9.339 -10.426 -2.975 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.860 -10.572 -1.705 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.627 -11.052 -2.996 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.773 -11.251 -0.934 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.865 -11.557 -1.702 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.601 -11.236 -3.981 1.00 0.00 C ATOM 312 CZ2 TRP A 24 12.037 -12.232 -1.372 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.763 -11.906 -3.650 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.973 -12.398 -2.355 1.00 0.00 C ATOM 0 H TRP A 24 8.349 -8.419 -2.031 1.00 0.00 H new ATOM 0 HA TRP A 24 9.719 -7.922 -4.518 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.600 -10.024 -4.124 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.081 -10.107 -5.057 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.905 -10.208 -1.357 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.656 -11.489 0.051 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.448 -10.861 -4.982 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 12.201 -12.611 -0.374 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.523 -12.053 -4.403 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.892 -12.918 -2.129 1.00 0.00 H new ATOM 325 N SER A 25 7.565 -7.947 -6.165 1.00 0.00 N ATOM 326 CA SER A 25 6.536 -7.413 -7.048 1.00 0.00 C ATOM 327 C SER A 25 5.367 -8.386 -7.172 1.00 0.00 C ATOM 328 O SER A 25 4.227 -8.048 -6.851 1.00 0.00 O ATOM 329 CB SER A 25 7.121 -7.123 -8.432 1.00 0.00 C ATOM 330 OG SER A 25 7.669 -8.296 -9.010 1.00 0.00 O ATOM 0 H SER A 25 8.204 -8.605 -6.612 1.00 0.00 H new ATOM 0 HA SER A 25 6.168 -6.483 -6.614 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.343 -6.722 -9.082 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.894 -6.359 -8.351 1.00 0.00 H new ATOM 0 HG SER A 25 8.035 -8.085 -9.894 1.00 0.00 H new ATOM 336 N CYS A 26 5.659 -9.595 -7.638 1.00 0.00 N ATOM 337 CA CYS A 26 4.633 -10.618 -7.805 1.00 0.00 C ATOM 338 C CYS A 26 3.931 -10.905 -6.482 1.00 0.00 C ATOM 339 O CYS A 26 2.703 -10.973 -6.421 1.00 0.00 O ATOM 340 CB CYS A 26 5.250 -11.904 -8.358 1.00 0.00 C ATOM 341 SG CYS A 26 5.973 -11.726 -10.006 1.00 0.00 S ATOM 0 H CYS A 26 6.597 -9.891 -7.907 1.00 0.00 H new ATOM 0 HA CYS A 26 3.894 -10.244 -8.514 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.021 -12.249 -7.670 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.483 -12.678 -8.391 1.00 0.00 H new ATOM 0 HG CYS A 26 6.471 -12.865 -10.387 1.00 0.00 H new ATOM 347 N SER A 27 4.718 -11.074 -5.424 1.00 0.00 N ATOM 348 CA SER A 27 4.172 -11.359 -4.102 1.00 0.00 C ATOM 349 C SER A 27 2.880 -10.583 -3.869 1.00 0.00 C ATOM 350 O SER A 27 1.841 -11.164 -3.552 1.00 0.00 O ATOM 351 CB SER A 27 5.194 -11.009 -3.019 1.00 0.00 C ATOM 352 OG SER A 27 6.317 -11.872 -3.078 1.00 0.00 O ATOM 0 H SER A 27 5.736 -11.018 -5.457 1.00 0.00 H new ATOM 0 HA SER A 27 3.949 -12.425 -4.050 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.519 -9.976 -3.142 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.727 -11.082 -2.037 1.00 0.00 H new ATOM 0 HG SER A 27 7.075 -11.454 -2.620 1.00 0.00 H new ATOM 358 N LEU A 28 2.952 -9.266 -4.028 1.00 0.00 N ATOM 359 CA LEU A 28 1.789 -8.407 -3.835 1.00 0.00 C ATOM 360 C LEU A 28 0.581 -8.947 -4.595 1.00 0.00 C ATOM 361 O LEU A 28 -0.499 -9.113 -4.027 1.00 0.00 O ATOM 362 CB LEU A 28 2.100 -6.982 -4.297 1.00 0.00 C ATOM 363 CG LEU A 28 0.898 -6.050 -4.453 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.072 -6.024 -3.176 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.356 -4.646 -4.822 1.00 0.00 C ATOM 0 H LEU A 28 3.804 -8.770 -4.290 1.00 0.00 H new ATOM 0 HA LEU A 28 1.551 -8.394 -2.771 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.792 -6.533 -3.585 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.619 -7.037 -5.254 1.00 0.00 H new ATOM 0 HG LEU A 28 0.271 -6.430 -5.259 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.779 -5.355 -3.307 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.287 -7.029 -2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.689 -5.669 -2.351 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.487 -3.996 -4.929 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.006 -4.257 -4.038 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.904 -4.678 -5.764 1.00 0.00 H new ATOM 377 N PHE A 29 0.772 -9.222 -5.881 1.00 0.00 N ATOM 378 CA PHE A 29 -0.301 -9.746 -6.718 1.00 0.00 C ATOM 379 C PHE A 29 -1.005 -10.913 -6.033 1.00 0.00 C ATOM 380 O PHE A 29 -2.234 -10.981 -6.003 1.00 0.00 O ATOM 381 CB PHE A 29 0.252 -10.193 -8.073 1.00 0.00 C ATOM 382 CG PHE A 29 -0.759 -10.134 -9.182 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.677 -11.157 -9.354 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.790 -9.057 -10.052 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.608 -11.106 -10.374 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.719 -9.000 -11.074 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.630 -10.026 -11.235 1.00 0.00 C ATOM 0 H PHE A 29 1.660 -9.091 -6.366 1.00 0.00 H new ATOM 0 HA PHE A 29 -1.027 -8.949 -6.875 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.103 -9.564 -8.334 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.624 -11.214 -7.986 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.665 -12.004 -8.684 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -0.080 -8.252 -9.931 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.318 -11.910 -10.498 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.733 -8.154 -11.746 1.00 0.00 H new ATOM 0 HZ PHE A 29 -3.358 -9.984 -12.032 1.00 0.00 H new ATOM 397 N LYS A 30 -0.217 -11.832 -5.484 1.00 0.00 N ATOM 398 CA LYS A 30 -0.763 -12.997 -4.798 1.00 0.00 C ATOM 399 C LYS A 30 -1.729 -12.577 -3.695 1.00 0.00 C ATOM 400 O LYS A 30 -2.641 -13.323 -3.338 1.00 0.00 O ATOM 401 CB LYS A 30 0.368 -13.841 -4.206 1.00 0.00 C ATOM 402 CG LYS A 30 0.040 -15.322 -4.118 1.00 0.00 C ATOM 403 CD LYS A 30 1.286 -16.155 -3.865 1.00 0.00 C ATOM 404 CE LYS A 30 1.862 -15.890 -2.482 1.00 0.00 C ATOM 405 NZ LYS A 30 2.823 -14.753 -2.490 1.00 0.00 N ATOM 0 H LYS A 30 0.802 -11.792 -5.501 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.311 -13.593 -5.528 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.263 -13.711 -4.814 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.603 -13.470 -3.209 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.680 -15.489 -3.317 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.434 -15.646 -5.045 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.044 -17.213 -3.963 1.00 0.00 H new ATOM 0 HD3 LYS A 30 2.036 -15.929 -4.622 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.051 -15.675 -1.786 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.364 -16.787 -2.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.732 -15.064 -2.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.966 -14.426 -3.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.443 -13.973 -1.916 1.00 0.00 H new ATOM 419 N HIS A 31 -1.524 -11.377 -3.161 1.00 0.00 N ATOM 420 CA HIS A 31 -2.379 -10.857 -2.100 1.00 0.00 C ATOM 421 C HIS A 31 -3.532 -10.044 -2.681 1.00 0.00 C ATOM 422 O HIS A 31 -4.669 -10.140 -2.217 1.00 0.00 O ATOM 423 CB HIS A 31 -1.565 -9.992 -1.137 1.00 0.00 C ATOM 424 CG HIS A 31 -2.406 -9.213 -0.174 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.510 -9.532 1.164 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.185 -8.121 -0.361 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.317 -8.671 1.758 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.740 -7.805 0.855 1.00 0.00 N ATOM 0 H HIS A 31 -0.774 -10.747 -3.445 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.793 -11.704 -1.554 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.883 -10.631 -0.576 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.952 -9.299 -1.714 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.341 -7.597 -1.292 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.585 -8.675 2.804 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.376 -7.027 1.032 1.00 0.00 H new ATOM 436 N LEU A 32 -3.232 -9.243 -3.697 1.00 0.00 N ATOM 437 CA LEU A 32 -4.243 -8.413 -4.342 1.00 0.00 C ATOM 438 C LEU A 32 -5.449 -9.248 -4.760 1.00 0.00 C ATOM 439 O LEU A 32 -6.589 -8.789 -4.689 1.00 0.00 O ATOM 440 CB LEU A 32 -3.650 -7.707 -5.562 1.00 0.00 C ATOM 441 CG LEU A 32 -3.010 -6.342 -5.303 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.105 -5.949 -6.460 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.081 -5.285 -5.079 1.00 0.00 C ATOM 0 H LEU A 32 -2.296 -9.151 -4.092 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.575 -7.665 -3.622 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.898 -8.360 -6.005 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.439 -7.581 -6.303 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.402 -6.412 -4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.659 -4.975 -6.258 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.317 -6.693 -6.574 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.690 -5.896 -7.378 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.608 -4.320 -4.896 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.715 -5.216 -5.963 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.689 -5.560 -4.217 1.00 0.00 H new ATOM 455 N ARG A 33 -5.189 -10.478 -5.193 1.00 0.00 N ATOM 456 CA ARG A 33 -6.253 -11.378 -5.621 1.00 0.00 C ATOM 457 C ARG A 33 -7.325 -11.505 -4.542 1.00 0.00 C ATOM 458 O ARG A 33 -8.492 -11.757 -4.839 1.00 0.00 O ATOM 459 CB ARG A 33 -5.681 -12.758 -5.951 1.00 0.00 C ATOM 460 CG ARG A 33 -5.087 -13.474 -4.750 1.00 0.00 C ATOM 461 CD ARG A 33 -6.127 -14.325 -4.038 1.00 0.00 C ATOM 462 NE ARG A 33 -5.580 -14.982 -2.854 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.268 -15.833 -2.102 1.00 0.00 C ATOM 464 NH1 ARG A 33 -7.523 -16.130 -2.410 1.00 0.00 N ATOM 465 NH2 ARG A 33 -5.701 -16.390 -1.039 1.00 0.00 N ATOM 0 H ARG A 33 -4.251 -10.873 -5.256 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.711 -10.958 -6.517 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.470 -13.376 -6.378 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.912 -12.650 -6.716 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.259 -14.105 -5.074 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.677 -12.742 -4.055 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.971 -13.699 -3.748 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.511 -15.078 -4.726 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.617 -14.776 -2.590 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.962 -15.704 -3.226 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.049 -16.784 -1.831 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.736 -16.164 -0.799 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.231 -17.044 -0.462 1.00 0.00 H new ATOM 479 N SER A 34 -6.919 -11.329 -3.288 1.00 0.00 N ATOM 480 CA SER A 34 -7.843 -11.429 -2.165 1.00 0.00 C ATOM 481 C SER A 34 -8.971 -10.410 -2.297 1.00 0.00 C ATOM 482 O SER A 34 -9.979 -10.488 -1.594 1.00 0.00 O ATOM 483 CB SER A 34 -7.099 -11.214 -0.845 1.00 0.00 C ATOM 484 OG SER A 34 -6.277 -12.327 -0.536 1.00 0.00 O ATOM 0 H SER A 34 -5.957 -11.117 -3.025 1.00 0.00 H new ATOM 0 HA SER A 34 -8.277 -12.429 -2.171 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.488 -10.314 -0.911 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.817 -11.054 -0.041 1.00 0.00 H new ATOM 0 HG SER A 34 -5.811 -12.165 0.311 1.00 0.00 H new ATOM 490 N HIS A 35 -8.793 -9.454 -3.204 1.00 0.00 N ATOM 491 CA HIS A 35 -9.795 -8.419 -3.430 1.00 0.00 C ATOM 492 C HIS A 35 -10.499 -8.628 -4.767 1.00 0.00 C ATOM 493 O HIS A 35 -11.653 -8.236 -4.939 1.00 0.00 O ATOM 494 CB HIS A 35 -9.147 -7.035 -3.392 1.00 0.00 C ATOM 495 CG HIS A 35 -8.375 -6.769 -2.137 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.930 -6.173 -1.024 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.084 -7.024 -1.821 1.00 0.00 C ATOM 498 CE1 HIS A 35 -8.012 -6.070 -0.079 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.883 -6.580 -0.537 1.00 0.00 N ATOM 0 H HIS A 35 -7.965 -9.375 -3.794 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.537 -8.486 -2.634 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.480 -6.932 -4.248 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -9.923 -6.277 -3.499 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.898 -5.861 -0.943 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.348 -7.490 -2.460 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.160 -5.642 0.901 1.00 0.00 H new ATOM 507 N GLU A 36 -9.797 -9.248 -5.710 1.00 0.00 N ATOM 508 CA GLU A 36 -10.355 -9.506 -7.032 1.00 0.00 C ATOM 509 C GLU A 36 -11.441 -10.576 -6.964 1.00 0.00 C ATOM 510 O GLU A 36 -12.411 -10.540 -7.722 1.00 0.00 O ATOM 511 CB GLU A 36 -9.253 -9.943 -7.999 1.00 0.00 C ATOM 512 CG GLU A 36 -9.034 -11.447 -8.034 1.00 0.00 C ATOM 513 CD GLU A 36 -8.038 -11.867 -9.097 1.00 0.00 C ATOM 514 OE1 GLU A 36 -6.879 -11.404 -9.039 1.00 0.00 O ATOM 515 OE2 GLU A 36 -8.416 -12.658 -9.985 1.00 0.00 O ATOM 0 H GLU A 36 -8.841 -9.581 -5.583 1.00 0.00 H new ATOM 0 HA GLU A 36 -10.802 -8.581 -7.397 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.504 -9.597 -9.002 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.320 -9.455 -7.718 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.681 -11.782 -7.058 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.986 -11.945 -8.217 1.00 0.00 H new