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= 0.248 USER MOD Set 1.2: A 18 CYS SG : rot 180:sc= 0.235 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.514 K(o=-8.1,f=-10) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -8.08! C(o=-8.1!,f=-9.5!) USER MOD Set 2.1: A 25 SER OG : rot 180:sc= -0.19 USER MOD Set 2.2: A 26 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 16 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0534) USER MOD Single : A 20 MET CE :methyl -148:sc= -2.3 (180deg=-5.43!) USER MOD Single : A 21 ASN : amide:sc= -1.52 K(o=-1.5,f=-3.3!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot -174:sc= -1.29 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 8.794 -0.523 -1.555 1.00 0.00 N ATOM 125 CA PRO A 12 8.683 -0.247 -2.990 1.00 0.00 C ATOM 126 C PRO A 12 7.293 -0.560 -3.535 1.00 0.00 C ATOM 127 O PRO A 12 6.698 0.248 -4.248 1.00 0.00 O ATOM 128 CB PRO A 12 9.724 -1.180 -3.613 1.00 0.00 C ATOM 129 CG PRO A 12 9.867 -2.294 -2.635 1.00 0.00 C ATOM 130 CD PRO A 12 9.657 -1.683 -1.277 1.00 0.00 C ATOM 0 HA PRO A 12 8.846 0.807 -3.216 1.00 0.00 H new ATOM 0 HB2 PRO A 12 9.396 -1.547 -4.586 1.00 0.00 H new ATOM 0 HB3 PRO A 12 10.673 -0.666 -3.770 1.00 0.00 H new ATOM 0 HG2 PRO A 12 9.135 -3.078 -2.827 1.00 0.00 H new ATOM 0 HG3 PRO A 12 10.853 -2.753 -2.708 1.00 0.00 H new ATOM 0 HD2 PRO A 12 9.181 -2.383 -0.591 1.00 0.00 H new ATOM 0 HD3 PRO A 12 10.600 -1.382 -0.821 1.00 0.00 H new ATOM 138 N PHE A 13 6.781 -1.738 -3.194 1.00 0.00 N ATOM 139 CA PHE A 13 5.461 -2.158 -3.649 1.00 0.00 C ATOM 140 C PHE A 13 4.432 -2.029 -2.529 1.00 0.00 C ATOM 141 O PHE A 13 4.741 -2.259 -1.360 1.00 0.00 O ATOM 142 CB PHE A 13 5.507 -3.603 -4.150 1.00 0.00 C ATOM 143 CG PHE A 13 6.639 -3.873 -5.099 1.00 0.00 C ATOM 144 CD1 PHE A 13 6.503 -3.613 -6.453 1.00 0.00 C ATOM 145 CD2 PHE A 13 7.841 -4.386 -4.637 1.00 0.00 C ATOM 146 CE1 PHE A 13 7.543 -3.861 -7.328 1.00 0.00 C ATOM 147 CE2 PHE A 13 8.885 -4.636 -5.507 1.00 0.00 C ATOM 148 CZ PHE A 13 8.736 -4.372 -6.855 1.00 0.00 C ATOM 0 H PHE A 13 7.260 -2.418 -2.604 1.00 0.00 H new ATOM 0 HA PHE A 13 5.163 -1.505 -4.469 1.00 0.00 H new ATOM 0 HB2 PHE A 13 5.593 -4.273 -3.295 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.565 -3.838 -4.645 1.00 0.00 H new ATOM 0 HD1 PHE A 13 5.573 -3.212 -6.829 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.963 -4.593 -3.584 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.423 -3.655 -8.381 1.00 0.00 H new ATOM 0 HE2 PHE A 13 9.816 -5.037 -5.134 1.00 0.00 H new ATOM 0 HZ PHE A 13 9.551 -4.565 -7.537 1.00 0.00 H new ATOM 158 N GLN A 14 3.210 -1.658 -2.896 1.00 0.00 N ATOM 159 CA GLN A 14 2.137 -1.496 -1.923 1.00 0.00 C ATOM 160 C GLN A 14 0.795 -1.911 -2.518 1.00 0.00 C ATOM 161 O GLN A 14 0.613 -1.898 -3.735 1.00 0.00 O ATOM 162 CB GLN A 14 2.068 -0.045 -1.444 1.00 0.00 C ATOM 163 CG GLN A 14 0.931 0.222 -0.471 1.00 0.00 C ATOM 164 CD GLN A 14 1.092 1.534 0.270 1.00 0.00 C ATOM 165 OE1 GLN A 14 1.922 2.368 -0.094 1.00 0.00 O ATOM 166 NE2 GLN A 14 0.297 1.725 1.316 1.00 0.00 N ATOM 0 H GLN A 14 2.938 -1.464 -3.860 1.00 0.00 H new ATOM 0 HA GLN A 14 2.353 -2.142 -1.072 1.00 0.00 H new ATOM 0 HB2 GLN A 14 3.012 0.216 -0.967 1.00 0.00 H new ATOM 0 HB3 GLN A 14 1.956 0.609 -2.309 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -0.013 0.230 -1.015 1.00 0.00 H new ATOM 0 HG3 GLN A 14 0.876 -0.594 0.250 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -0.377 1.007 1.582 1.00 0.00 H new ATOM 0 HE22 GLN A 14 0.360 2.590 1.853 1.00 0.00 H new ATOM 175 N CYS A 15 -0.142 -2.281 -1.651 1.00 0.00 N ATOM 176 CA CYS A 15 -1.467 -2.702 -2.090 1.00 0.00 C ATOM 177 C CYS A 15 -2.389 -1.499 -2.264 1.00 0.00 C ATOM 178 O CYS A 15 -2.325 -0.537 -1.499 1.00 0.00 O ATOM 179 CB CYS A 15 -2.073 -3.682 -1.083 1.00 0.00 C ATOM 180 SG CYS A 15 -3.493 -4.625 -1.726 1.00 0.00 S ATOM 0 H CYS A 15 -0.008 -2.298 -0.640 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.363 -3.200 -3.054 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.301 -4.382 -0.763 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.388 -3.129 -0.198 1.00 0.00 H new ATOM 0 HG CYS A 15 -3.935 -5.427 -0.803 1.00 0.00 H new ATOM 185 N LYS A 16 -3.247 -1.560 -3.277 1.00 0.00 N ATOM 186 CA LYS A 16 -4.185 -0.478 -3.552 1.00 0.00 C ATOM 187 C LYS A 16 -5.569 -0.804 -3.001 1.00 0.00 C ATOM 188 O LYS A 16 -6.493 0.002 -3.105 1.00 0.00 O ATOM 189 CB LYS A 16 -4.271 -0.222 -5.059 1.00 0.00 C ATOM 190 CG LYS A 16 -2.934 0.109 -5.697 1.00 0.00 C ATOM 191 CD LYS A 16 -2.387 1.433 -5.191 1.00 0.00 C ATOM 192 CE LYS A 16 -0.993 1.705 -5.735 1.00 0.00 C ATOM 193 NZ LYS A 16 0.030 0.824 -5.106 1.00 0.00 N ATOM 0 H LYS A 16 -3.312 -2.348 -3.921 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.819 0.421 -3.057 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -4.688 -1.104 -5.546 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.964 0.600 -5.240 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -2.220 -0.686 -5.482 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -3.047 0.151 -6.780 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -3.057 2.241 -5.485 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.358 1.423 -4.101 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.989 1.553 -6.814 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -0.732 2.748 -5.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.980 1.129 -5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.048 0.886 -4.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.126 -0.159 -5.407 1.00 0.00 H new ATOM 207 N GLU A 17 -5.704 -1.990 -2.415 1.00 0.00 N ATOM 208 CA GLU A 17 -6.976 -2.420 -1.847 1.00 0.00 C ATOM 209 C GLU A 17 -7.040 -2.107 -0.355 1.00 0.00 C ATOM 210 O GLU A 17 -7.945 -1.410 0.106 1.00 0.00 O ATOM 211 CB GLU A 17 -7.180 -3.920 -2.074 1.00 0.00 C ATOM 212 CG GLU A 17 -6.854 -4.372 -3.488 1.00 0.00 C ATOM 213 CD GLU A 17 -7.698 -3.669 -4.534 1.00 0.00 C ATOM 214 OE1 GLU A 17 -8.905 -3.469 -4.284 1.00 0.00 O ATOM 215 OE2 GLU A 17 -7.152 -3.320 -5.601 1.00 0.00 O ATOM 0 H GLU A 17 -4.949 -2.669 -2.321 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.773 -1.872 -2.350 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.556 -4.473 -1.372 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -8.216 -4.175 -1.850 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.800 -4.185 -3.691 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -7.007 -5.448 -3.566 1.00 0.00 H new ATOM 222 N CYS A 18 -6.074 -2.627 0.394 1.00 0.00 N ATOM 223 CA CYS A 18 -6.019 -2.405 1.834 1.00 0.00 C ATOM 224 C CYS A 18 -4.796 -1.574 2.210 1.00 0.00 C ATOM 225 O CYS A 18 -4.777 -0.910 3.246 1.00 0.00 O ATOM 226 CB CYS A 18 -5.989 -3.742 2.577 1.00 0.00 C ATOM 227 SG CYS A 18 -4.593 -4.817 2.116 1.00 0.00 S ATOM 0 H CYS A 18 -5.318 -3.205 0.028 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.914 -1.855 2.126 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -5.947 -3.549 3.649 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.921 -4.273 2.385 1.00 0.00 H new ATOM 0 HG CYS A 18 -4.653 -5.922 2.798 1.00 0.00 H new ATOM 232 N GLY A 19 -3.774 -1.616 1.360 1.00 0.00 N ATOM 233 CA GLY A 19 -2.561 -0.864 1.620 1.00 0.00 C ATOM 234 C GLY A 19 -1.417 -1.748 2.075 1.00 0.00 C ATOM 235 O GLY A 19 -0.368 -1.253 2.488 1.00 0.00 O ATOM 0 H GLY A 19 -3.765 -2.158 0.496 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.267 -0.331 0.716 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.760 -0.111 2.383 1.00 0.00 H new ATOM 239 N MET A 20 -1.619 -3.059 2.002 1.00 0.00 N ATOM 240 CA MET A 20 -0.595 -4.014 2.410 1.00 0.00 C ATOM 241 C MET A 20 0.651 -3.880 1.541 1.00 0.00 C ATOM 242 O MET A 20 0.564 -3.863 0.314 1.00 0.00 O ATOM 243 CB MET A 20 -1.137 -5.442 2.328 1.00 0.00 C ATOM 244 CG MET A 20 -1.787 -5.920 3.617 1.00 0.00 C ATOM 245 SD MET A 20 -0.604 -6.663 4.757 1.00 0.00 S ATOM 246 CE MET A 20 0.116 -7.932 3.719 1.00 0.00 C ATOM 0 H MET A 20 -2.482 -3.485 1.664 1.00 0.00 H new ATOM 0 HA MET A 20 -0.321 -3.796 3.442 1.00 0.00 H new ATOM 0 HB2 MET A 20 -1.866 -5.499 1.520 1.00 0.00 H new ATOM 0 HB3 MET A 20 -0.321 -6.117 2.070 1.00 0.00 H new ATOM 0 HG2 MET A 20 -2.277 -5.078 4.106 1.00 0.00 H new ATOM 0 HG3 MET A 20 -2.563 -6.647 3.380 1.00 0.00 H new ATOM 0 HE1 MET A 20 0.396 -8.788 4.332 1.00 0.00 H new ATOM 0 HE2 MET A 20 -0.611 -8.245 2.969 1.00 0.00 H new ATOM 0 HE3 MET A 20 1.002 -7.536 3.222 1.00 0.00 H new ATOM 256 N ASN A 21 1.810 -3.784 2.186 1.00 0.00 N ATOM 257 CA ASN A 21 3.074 -3.651 1.470 1.00 0.00 C ATOM 258 C ASN A 21 3.773 -5.001 1.345 1.00 0.00 C ATOM 259 O ASN A 21 3.582 -5.891 2.174 1.00 0.00 O ATOM 260 CB ASN A 21 3.987 -2.656 2.189 1.00 0.00 C ATOM 261 CG ASN A 21 4.346 -3.109 3.591 1.00 0.00 C ATOM 262 OD1 ASN A 21 4.683 -4.272 3.813 1.00 0.00 O ATOM 263 ND2 ASN A 21 4.275 -2.189 4.546 1.00 0.00 N ATOM 0 H ASN A 21 1.900 -3.796 3.202 1.00 0.00 H new ATOM 0 HA ASN A 21 2.859 -3.280 0.468 1.00 0.00 H new ATOM 0 HB2 ASN A 21 4.900 -2.520 1.609 1.00 0.00 H new ATOM 0 HB3 ASN A 21 3.494 -1.685 2.239 1.00 0.00 H new ATOM 0 HD21 ASN A 21 4.505 -2.435 5.509 1.00 0.00 H new ATOM 0 HD22 ASN A 21 3.991 -1.237 4.317 1.00 0.00 H new ATOM 270 N PHE A 22 4.584 -5.146 0.302 1.00 0.00 N ATOM 271 CA PHE A 22 5.312 -6.388 0.067 1.00 0.00 C ATOM 272 C PHE A 22 6.678 -6.108 -0.551 1.00 0.00 C ATOM 273 O PHE A 22 6.781 -5.446 -1.584 1.00 0.00 O ATOM 274 CB PHE A 22 4.505 -7.311 -0.848 1.00 0.00 C ATOM 275 CG PHE A 22 3.124 -7.607 -0.335 1.00 0.00 C ATOM 276 CD1 PHE A 22 2.147 -6.625 -0.333 1.00 0.00 C ATOM 277 CD2 PHE A 22 2.804 -8.866 0.146 1.00 0.00 C ATOM 278 CE1 PHE A 22 0.875 -6.893 0.138 1.00 0.00 C ATOM 279 CE2 PHE A 22 1.534 -9.140 0.618 1.00 0.00 C ATOM 280 CZ PHE A 22 0.569 -8.152 0.615 1.00 0.00 C ATOM 0 H PHE A 22 4.754 -4.419 -0.394 1.00 0.00 H new ATOM 0 HA PHE A 22 5.461 -6.881 1.028 1.00 0.00 H new ATOM 0 HB2 PHE A 22 4.427 -6.854 -1.834 1.00 0.00 H new ATOM 0 HB3 PHE A 22 5.046 -8.249 -0.973 1.00 0.00 H new ATOM 0 HD1 PHE A 22 2.382 -5.638 -0.704 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.555 -9.642 0.152 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.122 -6.119 0.133 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.297 -10.126 0.989 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.423 -8.364 0.985 1.00 0.00 H new ATOM 290 N SER A 23 7.726 -6.617 0.089 1.00 0.00 N ATOM 291 CA SER A 23 9.088 -6.420 -0.395 1.00 0.00 C ATOM 292 C SER A 23 9.198 -6.787 -1.871 1.00 0.00 C ATOM 293 O SER A 23 9.742 -6.026 -2.672 1.00 0.00 O ATOM 294 CB SER A 23 10.070 -7.258 0.426 1.00 0.00 C ATOM 295 OG SER A 23 10.228 -6.727 1.730 1.00 0.00 O ATOM 0 H SER A 23 7.658 -7.169 0.944 1.00 0.00 H new ATOM 0 HA SER A 23 9.339 -5.365 -0.281 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.712 -8.285 0.489 1.00 0.00 H new ATOM 0 HB3 SER A 23 11.036 -7.288 -0.077 1.00 0.00 H new ATOM 0 HG SER A 23 10.859 -7.281 2.235 1.00 0.00 H new ATOM 301 N TRP A 24 8.679 -7.957 -2.224 1.00 0.00 N ATOM 302 CA TRP A 24 8.719 -8.426 -3.604 1.00 0.00 C ATOM 303 C TRP A 24 7.629 -7.760 -4.437 1.00 0.00 C ATOM 304 O TRP A 24 6.753 -7.082 -3.902 1.00 0.00 O ATOM 305 CB TRP A 24 8.557 -9.946 -3.653 1.00 0.00 C ATOM 306 CG TRP A 24 9.161 -10.646 -2.472 1.00 0.00 C ATOM 307 CD1 TRP A 24 8.615 -10.769 -1.226 1.00 0.00 C ATOM 308 CD2 TRP A 24 10.426 -11.315 -2.427 1.00 0.00 C ATOM 309 NE1 TRP A 24 9.465 -11.476 -0.409 1.00 0.00 N ATOM 310 CE2 TRP A 24 10.582 -11.822 -1.122 1.00 0.00 C ATOM 311 CE3 TRP A 24 11.440 -11.537 -3.362 1.00 0.00 C ATOM 312 CZ2 TRP A 24 11.712 -12.536 -0.732 1.00 0.00 C ATOM 313 CZ3 TRP A 24 12.561 -12.245 -2.973 1.00 0.00 C ATOM 314 CH2 TRP A 24 12.690 -12.738 -1.668 1.00 0.00 C ATOM 0 H TRP A 24 8.225 -8.599 -1.574 1.00 0.00 H new ATOM 0 HA TRP A 24 9.688 -8.157 -4.025 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.496 -10.190 -3.707 1.00 0.00 H new ATOM 0 HB3 TRP A 24 9.018 -10.324 -4.565 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.657 -10.370 -0.927 1.00 0.00 H new ATOM 0 HE1 TRP A 24 9.292 -11.706 0.570 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.349 -11.162 -4.371 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 11.813 -12.917 0.274 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 13.352 -12.421 -3.687 1.00 0.00 H new ATOM 0 HH2 TRP A 24 13.578 -13.288 -1.395 1.00 0.00 H new ATOM 325 N SER A 25 7.690 -7.959 -5.750 1.00 0.00 N ATOM 326 CA SER A 25 6.709 -7.374 -6.658 1.00 0.00 C ATOM 327 C SER A 25 5.509 -8.299 -6.831 1.00 0.00 C ATOM 328 O SER A 25 4.377 -7.932 -6.514 1.00 0.00 O ATOM 329 CB SER A 25 7.348 -7.089 -8.018 1.00 0.00 C ATOM 330 OG SER A 25 7.829 -8.281 -8.615 1.00 0.00 O ATOM 0 H SER A 25 8.408 -8.520 -6.209 1.00 0.00 H new ATOM 0 HA SER A 25 6.363 -6.436 -6.224 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.617 -6.619 -8.675 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.169 -6.382 -7.897 1.00 0.00 H new ATOM 0 HG SER A 25 8.231 -8.072 -9.484 1.00 0.00 H new ATOM 336 N CYS A 26 5.765 -9.501 -7.335 1.00 0.00 N ATOM 337 CA CYS A 26 4.706 -10.481 -7.552 1.00 0.00 C ATOM 338 C CYS A 26 3.978 -10.792 -6.249 1.00 0.00 C ATOM 339 O CYS A 26 2.748 -10.814 -6.203 1.00 0.00 O ATOM 340 CB CYS A 26 5.286 -11.766 -8.145 1.00 0.00 C ATOM 341 SG CYS A 26 6.074 -11.544 -9.758 1.00 0.00 S ATOM 0 H CYS A 26 6.696 -9.821 -7.601 1.00 0.00 H new ATOM 0 HA CYS A 26 3.990 -10.056 -8.255 1.00 0.00 H new ATOM 0 HB2 CYS A 26 6.017 -12.177 -7.449 1.00 0.00 H new ATOM 0 HB3 CYS A 26 4.488 -12.502 -8.241 1.00 0.00 H new ATOM 0 HG CYS A 26 6.536 -12.685 -10.176 1.00 0.00 H new ATOM 347 N SER A 27 4.746 -11.032 -5.191 1.00 0.00 N ATOM 348 CA SER A 27 4.174 -11.348 -3.887 1.00 0.00 C ATOM 349 C SER A 27 2.890 -10.557 -3.651 1.00 0.00 C ATOM 350 O SER A 27 1.885 -11.104 -3.195 1.00 0.00 O ATOM 351 CB SER A 27 5.183 -11.046 -2.777 1.00 0.00 C ATOM 352 OG SER A 27 5.524 -9.670 -2.758 1.00 0.00 O ATOM 0 H SER A 27 5.766 -11.014 -5.211 1.00 0.00 H new ATOM 0 HA SER A 27 3.934 -12.411 -3.871 1.00 0.00 H new ATOM 0 HB2 SER A 27 4.764 -11.333 -1.813 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.082 -11.645 -2.925 1.00 0.00 H new ATOM 0 HG SER A 27 6.238 -9.519 -2.104 1.00 0.00 H new ATOM 358 N LEU A 28 2.931 -9.267 -3.966 1.00 0.00 N ATOM 359 CA LEU A 28 1.772 -8.400 -3.790 1.00 0.00 C ATOM 360 C LEU A 28 0.597 -8.881 -4.636 1.00 0.00 C ATOM 361 O LEU A 28 -0.520 -9.025 -4.140 1.00 0.00 O ATOM 362 CB LEU A 28 2.127 -6.959 -4.162 1.00 0.00 C ATOM 363 CG LEU A 28 0.951 -6.049 -4.520 1.00 0.00 C ATOM 364 CD1 LEU A 28 0.018 -5.890 -3.330 1.00 0.00 C ATOM 365 CD2 LEU A 28 1.452 -4.692 -4.992 1.00 0.00 C ATOM 0 H LEU A 28 3.754 -8.799 -4.345 1.00 0.00 H new ATOM 0 HA LEU A 28 1.479 -8.436 -2.741 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.666 -6.511 -3.327 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.813 -6.982 -5.008 1.00 0.00 H new ATOM 0 HG LEU A 28 0.393 -6.511 -5.334 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.813 -5.239 -3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.367 -6.867 -3.037 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.564 -5.450 -2.496 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.602 -4.057 -5.243 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.034 -4.223 -4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.080 -4.822 -5.874 1.00 0.00 H new ATOM 377 N PHE A 29 0.859 -9.129 -5.915 1.00 0.00 N ATOM 378 CA PHE A 29 -0.176 -9.596 -6.830 1.00 0.00 C ATOM 379 C PHE A 29 -0.937 -10.777 -6.235 1.00 0.00 C ATOM 380 O PHE A 29 -2.159 -10.865 -6.351 1.00 0.00 O ATOM 381 CB PHE A 29 0.443 -9.997 -8.171 1.00 0.00 C ATOM 382 CG PHE A 29 -0.494 -9.840 -9.334 1.00 0.00 C ATOM 383 CD1 PHE A 29 -1.447 -10.808 -9.609 1.00 0.00 C ATOM 384 CD2 PHE A 29 -0.423 -8.724 -10.153 1.00 0.00 C ATOM 385 CE1 PHE A 29 -2.310 -10.666 -10.679 1.00 0.00 C ATOM 386 CE2 PHE A 29 -1.284 -8.577 -11.225 1.00 0.00 C ATOM 387 CZ PHE A 29 -2.229 -9.549 -11.487 1.00 0.00 C ATOM 0 H PHE A 29 1.779 -9.014 -6.341 1.00 0.00 H new ATOM 0 HA PHE A 29 -0.879 -8.779 -6.991 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.332 -9.392 -8.347 1.00 0.00 H new ATOM 0 HB3 PHE A 29 0.770 -11.035 -8.115 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -1.516 -11.683 -8.980 1.00 0.00 H new ATOM 0 HD2 PHE A 29 0.314 -7.960 -9.951 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -3.047 -11.428 -10.883 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -1.217 -7.703 -11.856 1.00 0.00 H new ATOM 0 HZ PHE A 29 -2.904 -9.436 -12.323 1.00 0.00 H new ATOM 397 N LYS A 30 -0.204 -11.683 -5.597 1.00 0.00 N ATOM 398 CA LYS A 30 -0.808 -12.860 -4.982 1.00 0.00 C ATOM 399 C LYS A 30 -1.815 -12.457 -3.910 1.00 0.00 C ATOM 400 O LYS A 30 -2.787 -13.169 -3.658 1.00 0.00 O ATOM 401 CB LYS A 30 0.274 -13.752 -4.370 1.00 0.00 C ATOM 402 CG LYS A 30 -0.109 -15.221 -4.314 1.00 0.00 C ATOM 403 CD LYS A 30 1.084 -16.095 -3.964 1.00 0.00 C ATOM 404 CE LYS A 30 1.944 -16.381 -5.186 1.00 0.00 C ATOM 405 NZ LYS A 30 2.826 -17.563 -4.979 1.00 0.00 N ATOM 0 H LYS A 30 0.809 -11.625 -5.492 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.333 -13.416 -5.759 1.00 0.00 H new ATOM 0 HB2 LYS A 30 1.191 -13.646 -4.949 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.493 -13.403 -3.361 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.896 -15.365 -3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.517 -15.529 -5.277 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.686 -15.602 -3.201 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.735 -17.035 -3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.302 -16.554 -6.050 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.555 -15.507 -5.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.396 -17.725 -5.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 3.457 -17.388 -4.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 2.242 -18.402 -4.788 1.00 0.00 H new ATOM 419 N HIS A 31 -1.577 -11.309 -3.282 1.00 0.00 N ATOM 420 CA HIS A 31 -2.466 -10.811 -2.238 1.00 0.00 C ATOM 421 C HIS A 31 -3.611 -10.003 -2.840 1.00 0.00 C ATOM 422 O HIS A 31 -4.764 -10.137 -2.427 1.00 0.00 O ATOM 423 CB HIS A 31 -1.686 -9.950 -1.244 1.00 0.00 C ATOM 424 CG HIS A 31 -2.561 -9.181 -0.302 1.00 0.00 C ATOM 425 ND1 HIS A 31 -2.749 -9.543 1.015 1.00 0.00 N ATOM 426 CD2 HIS A 31 -3.300 -8.063 -0.493 1.00 0.00 C ATOM 427 CE1 HIS A 31 -3.567 -8.682 1.594 1.00 0.00 C ATOM 428 NE2 HIS A 31 -3.915 -7.774 0.700 1.00 0.00 N ATOM 0 H HIS A 31 -0.777 -10.707 -3.478 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.887 -11.668 -1.713 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.019 -10.590 -0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.058 -9.251 -1.796 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.389 -7.503 -1.412 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.895 -8.715 2.622 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -4.540 -6.986 0.869 1.00 0.00 H new ATOM 436 N LEU A 32 -3.287 -9.163 -3.817 1.00 0.00 N ATOM 437 CA LEU A 32 -4.289 -8.332 -4.476 1.00 0.00 C ATOM 438 C LEU A 32 -5.515 -9.156 -4.855 1.00 0.00 C ATOM 439 O LEU A 32 -6.648 -8.683 -4.756 1.00 0.00 O ATOM 440 CB LEU A 32 -3.695 -7.676 -5.723 1.00 0.00 C ATOM 441 CG LEU A 32 -3.039 -6.310 -5.515 1.00 0.00 C ATOM 442 CD1 LEU A 32 -2.264 -5.896 -6.756 1.00 0.00 C ATOM 443 CD2 LEU A 32 -4.086 -5.263 -5.164 1.00 0.00 C ATOM 0 H LEU A 32 -2.338 -9.039 -4.170 1.00 0.00 H new ATOM 0 HA LEU A 32 -4.599 -7.555 -3.777 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -2.953 -8.353 -6.146 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.487 -7.567 -6.464 1.00 0.00 H new ATOM 0 HG LEU A 32 -2.339 -6.388 -4.683 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -1.804 -4.922 -6.590 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.488 -6.633 -6.963 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -2.944 -5.836 -7.606 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.601 -4.298 -5.020 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -4.811 -5.187 -5.975 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -4.597 -5.553 -4.246 1.00 0.00 H new ATOM 455 N ARG A 33 -5.282 -10.391 -5.288 1.00 0.00 N ATOM 456 CA ARG A 33 -6.367 -11.281 -5.681 1.00 0.00 C ATOM 457 C ARG A 33 -7.392 -11.418 -4.559 1.00 0.00 C ATOM 458 O ARG A 33 -8.592 -11.530 -4.810 1.00 0.00 O ATOM 459 CB ARG A 33 -5.816 -12.658 -6.054 1.00 0.00 C ATOM 460 CG ARG A 33 -5.268 -13.436 -4.869 1.00 0.00 C ATOM 461 CD ARG A 33 -6.342 -14.299 -4.224 1.00 0.00 C ATOM 462 NE ARG A 33 -6.861 -15.306 -5.145 1.00 0.00 N ATOM 463 CZ ARG A 33 -6.289 -16.489 -5.340 1.00 0.00 C ATOM 464 NH1 ARG A 33 -5.184 -16.811 -4.680 1.00 0.00 N ATOM 465 NH2 ARG A 33 -6.821 -17.353 -6.195 1.00 0.00 N ATOM 0 H ARG A 33 -4.351 -10.798 -5.375 1.00 0.00 H new ATOM 0 HA ARG A 33 -6.862 -10.848 -6.550 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -6.607 -13.241 -6.526 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.025 -12.535 -6.794 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.442 -14.066 -5.197 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -4.866 -12.742 -4.131 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -5.931 -14.791 -3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.160 -13.665 -3.882 1.00 0.00 H new ATOM 0 HE ARG A 33 -7.710 -15.089 -5.668 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.772 -16.150 -4.022 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -4.746 -17.720 -4.831 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.671 -17.109 -6.704 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.380 -18.261 -6.343 1.00 0.00 H new ATOM 479 N SER A 34 -6.910 -11.408 -3.320 1.00 0.00 N ATOM 480 CA SER A 34 -7.783 -11.536 -2.159 1.00 0.00 C ATOM 481 C SER A 34 -8.967 -10.580 -2.262 1.00 0.00 C ATOM 482 O SER A 34 -10.000 -10.782 -1.623 1.00 0.00 O ATOM 483 CB SER A 34 -7.000 -11.259 -0.873 1.00 0.00 C ATOM 484 OG SER A 34 -6.095 -12.312 -0.591 1.00 0.00 O ATOM 0 H SER A 34 -5.920 -11.313 -3.095 1.00 0.00 H new ATOM 0 HA SER A 34 -8.164 -12.557 -2.132 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.453 -10.321 -0.971 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.693 -11.138 -0.040 1.00 0.00 H new ATOM 0 HG SER A 34 -5.606 -12.111 0.234 1.00 0.00 H new ATOM 490 N HIS A 35 -8.810 -9.538 -3.073 1.00 0.00 N ATOM 491 CA HIS A 35 -9.866 -8.550 -3.262 1.00 0.00 C ATOM 492 C HIS A 35 -10.616 -8.799 -4.567 1.00 0.00 C ATOM 493 O HIS A 35 -11.792 -8.459 -4.692 1.00 0.00 O ATOM 494 CB HIS A 35 -9.280 -7.138 -3.258 1.00 0.00 C ATOM 495 CG HIS A 35 -8.396 -6.860 -2.081 1.00 0.00 C ATOM 496 ND1 HIS A 35 -8.852 -6.277 -0.918 1.00 0.00 N ATOM 497 CD2 HIS A 35 -7.075 -7.090 -1.892 1.00 0.00 C ATOM 498 CE1 HIS A 35 -7.850 -6.159 -0.065 1.00 0.00 C ATOM 499 NE2 HIS A 35 -6.761 -6.645 -0.632 1.00 0.00 N ATOM 0 H HIS A 35 -7.962 -9.356 -3.610 1.00 0.00 H new ATOM 0 HA HIS A 35 -10.570 -8.645 -2.435 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -8.709 -6.988 -4.174 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -10.096 -6.415 -3.268 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -9.813 -5.983 -0.743 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.395 -7.540 -2.601 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.911 -5.737 0.927 1.00 0.00 H new ATOM 507 N GLU A 36 -9.927 -9.394 -5.536 1.00 0.00 N ATOM 508 CA GLU A 36 -10.528 -9.686 -6.832 1.00 0.00 C ATOM 509 C GLU A 36 -11.474 -10.879 -6.736 1.00 0.00 C ATOM 510 O GLU A 36 -12.506 -10.922 -7.405 1.00 0.00 O ATOM 511 CB GLU A 36 -9.441 -9.965 -7.872 1.00 0.00 C ATOM 512 CG GLU A 36 -9.053 -11.430 -7.968 1.00 0.00 C ATOM 513 CD GLU A 36 -7.906 -11.668 -8.932 1.00 0.00 C ATOM 514 OE1 GLU A 36 -7.156 -10.708 -9.209 1.00 0.00 O ATOM 515 OE2 GLU A 36 -7.758 -12.812 -9.409 1.00 0.00 O ATOM 0 H GLU A 36 -8.953 -9.683 -5.448 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.102 -8.813 -7.143 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -9.788 -9.625 -8.848 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -8.556 -9.379 -7.626 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -8.773 -11.793 -6.979 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.918 -12.011 -8.288 1.00 0.00 H new