USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 165 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 -3:sc= -1.61 USER MOD Set 1.2: A 18 CYS SG : rot -55:sc= 0.72 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.702 K(o=-1.6,f=-6.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 164:sc= 0.425 (180deg=0.316) USER MOD Single : A 16 ASN : amide:sc=-0.00316 X(o=-0.0032,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.223 X(o=-0.22,f=-0.23) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.824 K(o=-0.82,f=-2.2!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -6.12! X(o=-6.1!,f=-5.8) USER MOD Single : A 33 LYS NZ :NH3+ -151:sc= -0.129 (180deg=-0.914) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.135 -5.476 -0.398 1.00 0.00 N ATOM 149 CA TYR A 13 -9.946 -4.809 -0.915 1.00 0.00 C ATOM 150 C TYR A 13 -8.677 -5.495 -0.417 1.00 0.00 C ATOM 151 O TYR A 13 -8.243 -5.278 0.715 1.00 0.00 O ATOM 152 CB TYR A 13 -9.940 -3.337 -0.501 1.00 0.00 C ATOM 153 CG TYR A 13 -11.286 -2.662 -0.644 1.00 0.00 C ATOM 154 CD1 TYR A 13 -11.879 -2.509 -1.891 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.964 -2.180 0.468 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.108 -1.893 -2.026 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.194 -1.563 0.343 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.762 -1.422 -0.907 1.00 0.00 C ATOM 159 OH TYR A 13 -14.986 -0.808 -1.037 1.00 0.00 O ATOM 0 HA TYR A 13 -9.969 -4.873 -2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.613 -3.261 0.536 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.208 -2.801 -1.106 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.371 -2.878 -2.770 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.522 -2.289 1.447 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.554 -1.781 -3.003 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.708 -1.193 1.218 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.311 -0.536 -0.153 1.00 0.00 H new ATOM 169 N LYS A 14 -8.085 -6.323 -1.271 1.00 0.00 N ATOM 170 CA LYS A 14 -6.865 -7.040 -0.921 1.00 0.00 C ATOM 171 C LYS A 14 -5.630 -6.251 -1.343 1.00 0.00 C ATOM 172 O LYS A 14 -5.506 -5.843 -2.499 1.00 0.00 O ATOM 173 CB LYS A 14 -6.852 -8.420 -1.582 1.00 0.00 C ATOM 174 CG LYS A 14 -5.722 -9.314 -1.103 1.00 0.00 C ATOM 175 CD LYS A 14 -5.633 -10.590 -1.923 1.00 0.00 C ATOM 176 CE LYS A 14 -4.225 -11.164 -1.911 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.007 -12.073 -0.751 1.00 0.00 N ATOM 0 H LYS A 14 -8.431 -6.514 -2.211 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.844 -7.163 0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.803 -8.916 -1.388 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.772 -8.295 -2.662 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.778 -8.773 -1.166 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.876 -9.565 -0.054 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.331 -11.328 -1.527 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.935 -10.385 -2.950 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.047 -11.709 -2.838 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.501 -10.350 -1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.156 -12.647 -0.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.883 -11.509 0.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.830 -12.699 -0.641 1.00 0.00 H new ATOM 191 N CYS A 15 -4.717 -6.039 -0.401 1.00 0.00 N ATOM 192 CA CYS A 15 -3.491 -5.300 -0.675 1.00 0.00 C ATOM 193 C CYS A 15 -2.629 -6.036 -1.697 1.00 0.00 C ATOM 194 O CYS A 15 -1.893 -6.959 -1.353 1.00 0.00 O ATOM 195 CB CYS A 15 -2.700 -5.086 0.617 1.00 0.00 C ATOM 196 SG CYS A 15 -1.443 -3.772 0.511 1.00 0.00 S ATOM 0 H CYS A 15 -4.804 -6.369 0.560 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.766 -4.330 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.396 -4.844 1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.211 -6.021 0.890 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.409 -3.300 -0.700 1.00 0.00 H new ATOM 201 N ASN A 16 -2.727 -5.618 -2.955 1.00 0.00 N ATOM 202 CA ASN A 16 -1.957 -6.238 -4.027 1.00 0.00 C ATOM 203 C ASN A 16 -0.467 -6.232 -3.700 1.00 0.00 C ATOM 204 O ASN A 16 0.315 -6.959 -4.311 1.00 0.00 O ATOM 205 CB ASN A 16 -2.203 -5.506 -5.348 1.00 0.00 C ATOM 206 CG ASN A 16 -1.841 -6.352 -6.554 1.00 0.00 C ATOM 207 OD1 ASN A 16 -2.669 -7.100 -7.073 1.00 0.00 O ATOM 208 ND2 ASN A 16 -0.597 -6.237 -7.005 1.00 0.00 N ATOM 0 H ASN A 16 -3.331 -4.854 -3.257 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.285 -7.273 -4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -3.253 -5.219 -5.411 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.619 -4.586 -5.365 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -0.295 -6.782 -7.813 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.056 -5.604 -6.543 1.00 0.00 H new ATOM 215 N GLU A 17 -0.082 -5.406 -2.732 1.00 0.00 N ATOM 216 CA GLU A 17 1.314 -5.305 -2.325 1.00 0.00 C ATOM 217 C GLU A 17 1.726 -6.515 -1.491 1.00 0.00 C ATOM 218 O GLU A 17 2.542 -7.332 -1.921 1.00 0.00 O ATOM 219 CB GLU A 17 1.545 -4.020 -1.526 1.00 0.00 C ATOM 220 CG GLU A 17 1.368 -2.754 -2.347 1.00 0.00 C ATOM 221 CD GLU A 17 -0.057 -2.568 -2.833 1.00 0.00 C ATOM 222 OE1 GLU A 17 -0.982 -3.070 -2.161 1.00 0.00 O ATOM 223 OE2 GLU A 17 -0.246 -1.922 -3.885 1.00 0.00 O ATOM 0 H GLU A 17 -0.717 -4.798 -2.216 1.00 0.00 H new ATOM 0 HA GLU A 17 1.927 -5.279 -3.226 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.854 -3.997 -0.684 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.553 -4.036 -1.111 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.658 -1.892 -1.746 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.039 -2.785 -3.205 1.00 0.00 H new ATOM 230 N CYS A 18 1.157 -6.624 -0.296 1.00 0.00 N ATOM 231 CA CYS A 18 1.464 -7.733 0.600 1.00 0.00 C ATOM 232 C CYS A 18 0.423 -8.841 0.470 1.00 0.00 C ATOM 233 O CYS A 18 0.765 -10.019 0.369 1.00 0.00 O ATOM 234 CB CYS A 18 1.526 -7.244 2.048 1.00 0.00 C ATOM 235 SG CYS A 18 -0.017 -6.476 2.640 1.00 0.00 S ATOM 0 H CYS A 18 0.480 -5.957 0.075 1.00 0.00 H new ATOM 0 HA CYS A 18 2.436 -8.137 0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.771 -8.086 2.695 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.338 -6.523 2.142 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.358 -5.513 1.837 1.00 0.00 H new ATOM 240 N GLY A 19 -0.849 -8.455 0.473 1.00 0.00 N ATOM 241 CA GLY A 19 -1.920 -9.427 0.355 1.00 0.00 C ATOM 242 C GLY A 19 -2.894 -9.360 1.514 1.00 0.00 C ATOM 243 O GLY A 19 -3.679 -10.284 1.730 1.00 0.00 O ATOM 0 H GLY A 19 -1.157 -7.486 0.555 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.458 -9.259 -0.578 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.493 -10.428 0.301 1.00 0.00 H new ATOM 247 N LYS A 20 -2.844 -8.265 2.264 1.00 0.00 N ATOM 248 CA LYS A 20 -3.729 -8.079 3.409 1.00 0.00 C ATOM 249 C LYS A 20 -5.135 -7.701 2.954 1.00 0.00 C ATOM 250 O LYS A 20 -5.415 -7.638 1.757 1.00 0.00 O ATOM 251 CB LYS A 20 -3.174 -6.998 4.339 1.00 0.00 C ATOM 252 CG LYS A 20 -2.246 -7.538 5.414 1.00 0.00 C ATOM 253 CD LYS A 20 -1.948 -6.489 6.472 1.00 0.00 C ATOM 254 CE LYS A 20 -2.958 -6.540 7.608 1.00 0.00 C ATOM 255 NZ LYS A 20 -3.087 -5.225 8.295 1.00 0.00 N ATOM 0 H LYS A 20 -2.200 -7.492 2.100 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.783 -9.023 3.952 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.636 -6.260 3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.005 -6.479 4.816 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.700 -8.411 5.883 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.314 -7.871 4.958 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.945 -6.645 6.868 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.960 -5.498 6.017 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.929 -6.842 7.217 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.655 -7.299 8.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.784 -5.301 9.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.166 -4.948 8.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -3.401 -4.506 7.612 1.00 0.00 H new ATOM 269 N VAL A 21 -6.015 -7.447 3.917 1.00 0.00 N ATOM 270 CA VAL A 21 -7.391 -7.072 3.616 1.00 0.00 C ATOM 271 C VAL A 21 -7.928 -6.081 4.643 1.00 0.00 C ATOM 272 O VAL A 21 -7.497 -6.071 5.796 1.00 0.00 O ATOM 273 CB VAL A 21 -8.313 -8.304 3.576 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.281 -8.952 2.200 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.915 -9.302 4.653 1.00 0.00 C ATOM 0 H VAL A 21 -5.799 -7.494 4.913 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.383 -6.602 2.632 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.334 -7.978 3.774 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.939 -9.821 2.192 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.618 -8.234 1.452 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.263 -9.265 1.969 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.577 -10.167 4.610 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.887 -9.624 4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.996 -8.831 5.633 1.00 0.00 H new ATOM 285 N PHE A 22 -8.873 -5.249 4.216 1.00 0.00 N ATOM 286 CA PHE A 22 -9.470 -4.253 5.099 1.00 0.00 C ATOM 287 C PHE A 22 -10.960 -4.094 4.810 1.00 0.00 C ATOM 288 O PHE A 22 -11.371 -3.985 3.655 1.00 0.00 O ATOM 289 CB PHE A 22 -8.761 -2.907 4.938 1.00 0.00 C ATOM 290 CG PHE A 22 -7.263 -3.008 4.997 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.557 -3.638 3.984 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.561 -2.472 6.065 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.179 -3.732 4.037 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.183 -2.563 6.123 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.491 -3.193 5.107 1.00 0.00 C ATOM 0 H PHE A 22 -9.241 -5.245 3.265 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.352 -4.597 6.126 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.050 -2.465 3.985 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.103 -2.229 5.720 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.089 -4.060 3.144 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.097 -1.977 6.861 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.640 -4.227 3.242 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.648 -2.142 6.962 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.414 -3.264 5.149 1.00 0.00 H new ATOM 305 N SER A 23 -11.763 -4.082 5.869 1.00 0.00 N ATOM 306 CA SER A 23 -13.208 -3.940 5.730 1.00 0.00 C ATOM 307 C SER A 23 -13.555 -2.738 4.856 1.00 0.00 C ATOM 308 O SER A 23 -14.484 -2.790 4.050 1.00 0.00 O ATOM 309 CB SER A 23 -13.862 -3.791 7.105 1.00 0.00 C ATOM 310 OG SER A 23 -13.435 -2.602 7.746 1.00 0.00 O ATOM 0 H SER A 23 -11.438 -4.169 6.832 1.00 0.00 H new ATOM 0 HA SER A 23 -13.592 -4.840 5.249 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.946 -3.780 6.996 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.613 -4.652 7.725 1.00 0.00 H new ATOM 0 HG SER A 23 -13.868 -2.529 8.622 1.00 0.00 H new ATOM 316 N ARG A 24 -12.801 -1.657 5.023 1.00 0.00 N ATOM 317 CA ARG A 24 -13.028 -0.441 4.252 1.00 0.00 C ATOM 318 C ARG A 24 -11.774 -0.046 3.476 1.00 0.00 C ATOM 319 O ARG A 24 -10.654 -0.291 3.922 1.00 0.00 O ATOM 320 CB ARG A 24 -13.450 0.703 5.175 1.00 0.00 C ATOM 321 CG ARG A 24 -14.569 0.330 6.135 1.00 0.00 C ATOM 322 CD ARG A 24 -15.432 1.534 6.479 1.00 0.00 C ATOM 323 NE ARG A 24 -16.028 2.137 5.290 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.154 1.706 4.733 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.803 0.674 5.255 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.634 2.307 3.652 1.00 0.00 N ATOM 0 H ARG A 24 -12.028 -1.598 5.685 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.829 -0.638 3.539 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.585 1.033 5.750 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.771 1.549 4.568 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.189 -0.448 5.689 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.143 -0.087 7.048 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.222 1.230 7.166 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.827 2.277 6.998 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.553 2.933 4.864 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.438 0.209 6.086 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.668 0.345 4.825 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.138 3.101 3.247 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -18.499 1.975 3.225 1.00 0.00 H new ATOM 340 N ASN A 25 -11.972 0.565 2.313 1.00 0.00 N ATOM 341 CA ASN A 25 -10.857 0.993 1.475 1.00 0.00 C ATOM 342 C ASN A 25 -10.091 2.137 2.131 1.00 0.00 C ATOM 343 O ASN A 25 -8.874 2.247 1.984 1.00 0.00 O ATOM 344 CB ASN A 25 -11.365 1.427 0.099 1.00 0.00 C ATOM 345 CG ASN A 25 -11.706 2.904 0.048 1.00 0.00 C ATOM 346 OD1 ASN A 25 -12.749 3.328 0.546 1.00 0.00 O ATOM 347 ND2 ASN A 25 -10.826 3.694 -0.556 1.00 0.00 N ATOM 0 H ASN A 25 -12.893 0.775 1.929 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.179 0.148 1.355 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.606 1.206 -0.652 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.249 0.844 -0.160 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.001 4.697 -0.621 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.975 3.298 -0.955 1.00 0.00 H new ATOM 354 N SER A 26 -10.812 2.986 2.857 1.00 0.00 N ATOM 355 CA SER A 26 -10.201 4.124 3.533 1.00 0.00 C ATOM 356 C SER A 26 -9.152 3.659 4.539 1.00 0.00 C ATOM 357 O SER A 26 -8.271 4.424 4.931 1.00 0.00 O ATOM 358 CB SER A 26 -11.270 4.957 4.243 1.00 0.00 C ATOM 359 OG SER A 26 -12.227 5.450 3.321 1.00 0.00 O ATOM 0 H SER A 26 -11.820 2.907 2.992 1.00 0.00 H new ATOM 0 HA SER A 26 -9.710 4.741 2.780 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.768 4.349 4.998 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.799 5.791 4.764 1.00 0.00 H new ATOM 0 HG SER A 26 -12.900 5.978 3.799 1.00 0.00 H new ATOM 365 N GLN A 27 -9.254 2.399 4.951 1.00 0.00 N ATOM 366 CA GLN A 27 -8.315 1.832 5.912 1.00 0.00 C ATOM 367 C GLN A 27 -7.177 1.110 5.199 1.00 0.00 C ATOM 368 O GLN A 27 -6.070 0.999 5.727 1.00 0.00 O ATOM 369 CB GLN A 27 -9.037 0.866 6.853 1.00 0.00 C ATOM 370 CG GLN A 27 -10.058 1.543 7.754 1.00 0.00 C ATOM 371 CD GLN A 27 -9.480 2.729 8.501 1.00 0.00 C ATOM 372 OE1 GLN A 27 -8.271 2.814 8.713 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.345 3.652 8.905 1.00 0.00 N ATOM 0 H GLN A 27 -9.977 1.752 4.635 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.893 2.650 6.496 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.539 0.101 6.260 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.299 0.356 7.473 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -10.905 1.874 7.153 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.441 0.818 8.472 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.339 3.540 8.707 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.015 4.473 9.413 1.00 0.00 H new ATOM 382 N LEU A 28 -7.455 0.619 3.996 1.00 0.00 N ATOM 383 CA LEU A 28 -6.454 -0.093 3.209 1.00 0.00 C ATOM 384 C LEU A 28 -5.493 0.883 2.538 1.00 0.00 C ATOM 385 O LEU A 28 -4.278 0.690 2.565 1.00 0.00 O ATOM 386 CB LEU A 28 -7.134 -0.966 2.153 1.00 0.00 C ATOM 387 CG LEU A 28 -6.311 -1.263 0.898 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.232 -2.291 1.199 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.213 -1.748 -0.228 1.00 0.00 C ATOM 0 H LEU A 28 -8.366 0.701 3.544 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.882 -0.730 3.884 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.409 -1.914 2.616 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.061 -0.479 1.849 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.826 -0.341 0.577 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.657 -2.490 0.295 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.569 -1.906 1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.696 -3.215 1.544 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.611 -1.955 -1.113 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.726 -2.658 0.083 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.949 -0.979 -0.461 1.00 0.00 H new ATOM 401 N SER A 29 -6.047 1.932 1.939 1.00 0.00 N ATOM 402 CA SER A 29 -5.239 2.938 1.259 1.00 0.00 C ATOM 403 C SER A 29 -4.121 3.441 2.167 1.00 0.00 C ATOM 404 O SER A 29 -2.977 3.589 1.737 1.00 0.00 O ATOM 405 CB SER A 29 -6.115 4.110 0.813 1.00 0.00 C ATOM 406 OG SER A 29 -5.493 4.847 -0.225 1.00 0.00 O ATOM 0 H SER A 29 -7.051 2.108 1.911 1.00 0.00 H new ATOM 0 HA SER A 29 -4.790 2.475 0.381 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.080 3.737 0.470 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.310 4.765 1.662 1.00 0.00 H new ATOM 0 HG SER A 29 -6.074 5.589 -0.493 1.00 0.00 H new ATOM 412 N GLN A 30 -4.461 3.702 3.425 1.00 0.00 N ATOM 413 CA GLN A 30 -3.486 4.189 4.394 1.00 0.00 C ATOM 414 C GLN A 30 -2.400 3.148 4.644 1.00 0.00 C ATOM 415 O GLN A 30 -1.328 3.466 5.159 1.00 0.00 O ATOM 416 CB GLN A 30 -4.179 4.548 5.710 1.00 0.00 C ATOM 417 CG GLN A 30 -4.958 5.852 5.652 1.00 0.00 C ATOM 418 CD GLN A 30 -5.387 6.336 7.023 1.00 0.00 C ATOM 419 OE1 GLN A 30 -6.550 6.202 7.405 1.00 0.00 O ATOM 420 NE2 GLN A 30 -4.449 6.903 7.772 1.00 0.00 N ATOM 0 H GLN A 30 -5.403 3.585 3.797 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.018 5.083 3.983 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.858 3.741 5.985 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.430 4.617 6.498 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.344 6.617 5.176 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.840 5.717 5.026 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.498 6.994 7.416 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.680 7.248 8.704 1.00 0.00 H new ATOM 429 N HIS A 31 -2.686 1.903 4.277 1.00 0.00 N ATOM 430 CA HIS A 31 -1.732 0.814 4.461 1.00 0.00 C ATOM 431 C HIS A 31 -0.904 0.597 3.199 1.00 0.00 C ATOM 432 O HIS A 31 0.318 0.467 3.262 1.00 0.00 O ATOM 433 CB HIS A 31 -2.465 -0.475 4.833 1.00 0.00 C ATOM 434 CG HIS A 31 -1.619 -1.704 4.700 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.771 -2.145 5.694 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.495 -2.588 3.683 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.160 -3.246 5.293 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.583 -3.536 4.076 1.00 0.00 N ATOM 0 H HIS A 31 -3.569 1.623 3.851 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.058 1.087 5.273 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.820 -0.398 5.861 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.345 -0.579 4.198 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.017 -2.554 2.738 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.562 -3.812 5.863 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.281 -4.335 3.518 1.00 0.00 H new ATOM 446 N GLN A 32 -1.579 0.559 2.054 1.00 0.00 N ATOM 447 CA GLN A 32 -0.904 0.356 0.777 1.00 0.00 C ATOM 448 C GLN A 32 0.173 1.413 0.556 1.00 0.00 C ATOM 449 O GLN A 32 1.055 1.249 -0.287 1.00 0.00 O ATOM 450 CB GLN A 32 -1.916 0.394 -0.370 1.00 0.00 C ATOM 451 CG GLN A 32 -3.034 -0.626 -0.229 1.00 0.00 C ATOM 452 CD GLN A 32 -4.151 -0.409 -1.231 1.00 0.00 C ATOM 453 OE1 GLN A 32 -4.581 0.721 -1.464 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.629 -1.494 -1.829 1.00 0.00 N ATOM 0 H GLN A 32 -2.591 0.666 1.985 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.426 -0.624 0.799 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.351 1.392 -0.427 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.393 0.220 -1.311 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.625 -1.628 -0.358 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.442 -0.576 0.781 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.243 -2.411 -1.606 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -5.382 -1.410 -2.512 1.00 0.00 H new ATOM 463 N LYS A 33 0.096 2.498 1.320 1.00 0.00 N ATOM 464 CA LYS A 33 1.064 3.582 1.209 1.00 0.00 C ATOM 465 C LYS A 33 2.384 3.203 1.873 1.00 0.00 C ATOM 466 O LYS A 33 3.429 3.778 1.570 1.00 0.00 O ATOM 467 CB LYS A 33 0.508 4.857 1.847 1.00 0.00 C ATOM 468 CG LYS A 33 -0.078 4.639 3.231 1.00 0.00 C ATOM 469 CD LYS A 33 0.071 5.876 4.101 1.00 0.00 C ATOM 470 CE LYS A 33 -0.759 7.035 3.569 1.00 0.00 C ATOM 471 NZ LYS A 33 0.006 7.864 2.597 1.00 0.00 N ATOM 0 H LYS A 33 -0.627 2.649 2.023 1.00 0.00 H new ATOM 0 HA LYS A 33 1.249 3.763 0.150 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.305 5.598 1.912 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.262 5.273 1.197 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.133 4.380 3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 33 0.419 3.795 3.709 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.237 5.644 5.121 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.120 6.168 4.144 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.657 6.648 3.088 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -1.086 7.659 4.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -0.341 8.844 2.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.016 7.846 2.845 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.122 7.481 1.638 1.00 0.00 H new