USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=7 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 10:sc= -1.74 USER MOD Set 1.2: A 18 CYS SG : rot -52:sc= 1.16 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.813 K(o=-4.3,f=-8.4!) USER MOD Set 1.4: A 32 GLN : amide:sc= -2.92! K(o=-4.3!,f=-2.6) USER MOD Set 2.1: A 23 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 27 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ -155:sc= 0 (180deg=-0.00506) USER MOD Single : A 25 ASN : amide:sc= -0.434 X(o=-0.43,f=-0.34) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 148 N TYR A 13 -11.267 -5.474 -0.117 1.00 0.00 N ATOM 149 CA TYR A 13 -10.101 -4.880 -0.760 1.00 0.00 C ATOM 150 C TYR A 13 -8.818 -5.565 -0.301 1.00 0.00 C ATOM 151 O TYR A 13 -8.347 -5.346 0.816 1.00 0.00 O ATOM 152 CB TYR A 13 -10.031 -3.383 -0.454 1.00 0.00 C ATOM 153 CG TYR A 13 -11.367 -2.681 -0.556 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.044 -2.608 -1.767 1.00 0.00 C ATOM 155 CD2 TYR A 13 -11.951 -2.092 0.559 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.264 -1.967 -1.865 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.171 -1.451 0.470 1.00 0.00 C ATOM 158 CZ TYR A 13 -13.824 -1.390 -0.743 1.00 0.00 C ATOM 159 OH TYR A 13 -15.039 -0.752 -0.836 1.00 0.00 O ATOM 0 HA TYR A 13 -10.201 -5.020 -1.836 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.633 -3.244 0.551 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.329 -2.912 -1.142 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.609 -3.060 -2.646 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.442 -2.136 1.511 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.777 -1.918 -2.814 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.612 -0.999 1.347 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.293 -0.402 0.043 1.00 0.00 H new ATOM 169 N LYS A 14 -8.254 -6.396 -1.171 1.00 0.00 N ATOM 170 CA LYS A 14 -7.024 -7.113 -0.859 1.00 0.00 C ATOM 171 C LYS A 14 -5.805 -6.351 -1.372 1.00 0.00 C ATOM 172 O LYS A 14 -5.753 -5.955 -2.536 1.00 0.00 O ATOM 173 CB LYS A 14 -7.057 -8.515 -1.471 1.00 0.00 C ATOM 174 CG LYS A 14 -5.958 -9.429 -0.957 1.00 0.00 C ATOM 175 CD LYS A 14 -5.567 -10.469 -1.994 1.00 0.00 C ATOM 176 CE LYS A 14 -4.129 -10.927 -1.809 1.00 0.00 C ATOM 177 NZ LYS A 14 -3.856 -12.203 -2.526 1.00 0.00 N ATOM 0 H LYS A 14 -8.630 -6.590 -2.099 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.948 -7.198 0.225 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.025 -8.971 -1.262 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.972 -8.432 -2.554 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.085 -8.834 -0.689 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.294 -9.928 -0.048 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.235 -11.327 -1.921 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.692 -10.052 -2.994 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.452 -10.154 -2.173 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.923 -11.056 -0.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.865 -12.481 -2.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.484 -12.947 -2.161 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.028 -12.073 -3.543 1.00 0.00 H new ATOM 191 N CYS A 15 -4.827 -6.151 -0.495 1.00 0.00 N ATOM 192 CA CYS A 15 -3.608 -5.438 -0.859 1.00 0.00 C ATOM 193 C CYS A 15 -2.817 -6.214 -1.908 1.00 0.00 C ATOM 194 O CYS A 15 -2.369 -7.333 -1.662 1.00 0.00 O ATOM 195 CB CYS A 15 -2.740 -5.204 0.379 1.00 0.00 C ATOM 196 SG CYS A 15 -1.402 -3.993 0.132 1.00 0.00 S ATOM 0 H CYS A 15 -4.855 -6.472 0.473 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.893 -4.475 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.376 -4.865 1.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.303 -6.154 0.688 1.00 0.00 H new ATOM 0 HG CYS A 15 -1.566 -3.392 -1.009 1.00 0.00 H new ATOM 201 N ASN A 16 -2.649 -5.610 -3.080 1.00 0.00 N ATOM 202 CA ASN A 16 -1.912 -6.243 -4.168 1.00 0.00 C ATOM 203 C ASN A 16 -0.407 -6.114 -3.953 1.00 0.00 C ATOM 204 O ASN A 16 0.386 -6.475 -4.822 1.00 0.00 O ATOM 205 CB ASN A 16 -2.303 -5.617 -5.509 1.00 0.00 C ATOM 206 CG ASN A 16 -3.613 -6.164 -6.042 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.691 -5.766 -5.600 1.00 0.00 O ATOM 208 ND2 ASN A 16 -3.525 -7.082 -6.998 1.00 0.00 N ATOM 0 H ASN A 16 -3.013 -4.683 -3.301 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.170 -7.302 -4.180 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.384 -4.536 -5.392 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.513 -5.801 -6.237 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.372 -7.487 -7.396 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.610 -7.382 -7.334 1.00 0.00 H new ATOM 215 N GLU A 17 -0.023 -5.598 -2.790 1.00 0.00 N ATOM 216 CA GLU A 17 1.387 -5.422 -2.462 1.00 0.00 C ATOM 217 C GLU A 17 1.872 -6.531 -1.532 1.00 0.00 C ATOM 218 O GLU A 17 2.887 -7.176 -1.794 1.00 0.00 O ATOM 219 CB GLU A 17 1.614 -4.057 -1.808 1.00 0.00 C ATOM 220 CG GLU A 17 1.337 -2.885 -2.733 1.00 0.00 C ATOM 221 CD GLU A 17 2.485 -2.609 -3.685 1.00 0.00 C ATOM 222 OE1 GLU A 17 3.462 -1.956 -3.263 1.00 0.00 O ATOM 223 OE2 GLU A 17 2.405 -3.046 -4.852 1.00 0.00 O ATOM 0 H GLU A 17 -0.668 -5.295 -2.060 1.00 0.00 H new ATOM 0 HA GLU A 17 1.959 -5.473 -3.389 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.975 -3.974 -0.929 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.645 -3.998 -1.459 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.433 -3.087 -3.308 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.143 -1.994 -2.136 1.00 0.00 H new ATOM 230 N CYS A 18 1.139 -6.746 -0.445 1.00 0.00 N ATOM 231 CA CYS A 18 1.493 -7.775 0.525 1.00 0.00 C ATOM 232 C CYS A 18 0.514 -8.945 0.459 1.00 0.00 C ATOM 233 O CYS A 18 0.920 -10.104 0.396 1.00 0.00 O ATOM 234 CB CYS A 18 1.510 -7.189 1.938 1.00 0.00 C ATOM 235 SG CYS A 18 -0.038 -6.357 2.417 1.00 0.00 S ATOM 0 H CYS A 18 0.296 -6.221 -0.214 1.00 0.00 H new ATOM 0 HA CYS A 18 2.489 -8.143 0.280 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.715 -7.989 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.331 -6.477 2.014 1.00 0.00 H new ATOM 0 HG CYS A 18 -0.361 -5.485 1.508 1.00 0.00 H new ATOM 240 N GLY A 19 -0.778 -8.630 0.474 1.00 0.00 N ATOM 241 CA GLY A 19 -1.794 -9.664 0.416 1.00 0.00 C ATOM 242 C GLY A 19 -2.753 -9.602 1.588 1.00 0.00 C ATOM 243 O GLY A 19 -3.389 -10.598 1.934 1.00 0.00 O ATOM 0 H GLY A 19 -1.139 -7.677 0.525 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.355 -9.566 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.312 -10.642 0.396 1.00 0.00 H new ATOM 247 N LYS A 20 -2.858 -8.429 2.203 1.00 0.00 N ATOM 248 CA LYS A 20 -3.745 -8.239 3.344 1.00 0.00 C ATOM 249 C LYS A 20 -5.142 -7.830 2.885 1.00 0.00 C ATOM 250 O LYS A 20 -5.393 -7.677 1.690 1.00 0.00 O ATOM 251 CB LYS A 20 -3.176 -7.177 4.288 1.00 0.00 C ATOM 252 CG LYS A 20 -2.268 -7.745 5.365 1.00 0.00 C ATOM 253 CD LYS A 20 -1.800 -6.665 6.326 1.00 0.00 C ATOM 254 CE LYS A 20 -2.754 -6.514 7.501 1.00 0.00 C ATOM 255 NZ LYS A 20 -2.564 -7.592 8.511 1.00 0.00 N ATOM 0 H LYS A 20 -2.339 -7.595 1.930 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.819 -9.187 3.876 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.619 -6.445 3.704 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.001 -6.645 4.763 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.798 -8.520 5.918 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.404 -8.220 4.900 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.804 -6.910 6.694 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.719 -5.715 5.797 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.599 -5.543 7.972 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.782 -6.532 7.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.445 -7.724 9.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.315 -8.479 8.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.799 -7.326 9.163 1.00 0.00 H new ATOM 269 N VAL A 21 -6.046 -7.654 3.843 1.00 0.00 N ATOM 270 CA VAL A 21 -7.417 -7.261 3.537 1.00 0.00 C ATOM 271 C VAL A 21 -7.943 -6.262 4.561 1.00 0.00 C ATOM 272 O VAL A 21 -7.483 -6.226 5.702 1.00 0.00 O ATOM 273 CB VAL A 21 -8.355 -8.481 3.496 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.412 -9.065 2.093 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.907 -9.531 4.501 1.00 0.00 C ATOM 0 H VAL A 21 -5.854 -7.777 4.837 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.400 -6.793 2.553 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.359 -8.154 3.768 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -9.080 -9.926 2.084 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.784 -8.311 1.400 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.413 -9.377 1.788 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.581 -10.386 4.459 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.894 -9.855 4.262 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.924 -9.105 5.504 1.00 0.00 H new ATOM 285 N PHE A 22 -8.911 -5.452 4.146 1.00 0.00 N ATOM 286 CA PHE A 22 -9.502 -4.451 5.027 1.00 0.00 C ATOM 287 C PHE A 22 -11.007 -4.348 4.802 1.00 0.00 C ATOM 288 O PHE A 22 -11.499 -4.590 3.699 1.00 0.00 O ATOM 289 CB PHE A 22 -8.846 -3.088 4.797 1.00 0.00 C ATOM 290 CG PHE A 22 -7.345 -3.131 4.832 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.632 -3.735 3.808 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.646 -2.569 5.888 1.00 0.00 C ATOM 293 CE1 PHE A 22 -5.251 -3.777 3.837 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.265 -2.608 5.923 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.566 -3.212 4.895 1.00 0.00 C ATOM 0 H PHE A 22 -9.303 -5.469 3.205 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.327 -4.762 6.057 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -9.168 -2.697 3.832 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -9.199 -2.391 5.557 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -7.162 -4.178 2.978 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.187 -2.095 6.694 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.708 -4.251 3.033 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.733 -2.167 6.753 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.487 -3.242 4.919 1.00 0.00 H new ATOM 305 N SER A 23 -11.734 -3.987 5.855 1.00 0.00 N ATOM 306 CA SER A 23 -13.184 -3.856 5.774 1.00 0.00 C ATOM 307 C SER A 23 -13.574 -2.645 4.932 1.00 0.00 C ATOM 308 O SER A 23 -14.605 -2.650 4.260 1.00 0.00 O ATOM 309 CB SER A 23 -13.784 -3.731 7.176 1.00 0.00 C ATOM 310 OG SER A 23 -13.260 -2.605 7.857 1.00 0.00 O ATOM 0 H SER A 23 -11.342 -3.780 6.774 1.00 0.00 H new ATOM 0 HA SER A 23 -13.579 -4.752 5.295 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.868 -3.644 7.104 1.00 0.00 H new ATOM 0 HB3 SER A 23 -13.574 -4.635 7.747 1.00 0.00 H new ATOM 0 HG SER A 23 -13.661 -2.547 8.750 1.00 0.00 H new ATOM 316 N ARG A 24 -12.741 -1.610 4.974 1.00 0.00 N ATOM 317 CA ARG A 24 -12.999 -0.392 4.216 1.00 0.00 C ATOM 318 C ARG A 24 -11.755 0.043 3.447 1.00 0.00 C ATOM 319 O ARG A 24 -10.633 -0.099 3.931 1.00 0.00 O ATOM 320 CB ARG A 24 -13.451 0.731 5.152 1.00 0.00 C ATOM 321 CG ARG A 24 -14.610 0.341 6.055 1.00 0.00 C ATOM 322 CD ARG A 24 -15.950 0.632 5.398 1.00 0.00 C ATOM 323 NE ARG A 24 -16.179 -0.210 4.226 1.00 0.00 N ATOM 324 CZ ARG A 24 -17.083 0.062 3.292 1.00 0.00 C ATOM 325 NH1 ARG A 24 -17.838 1.148 3.391 1.00 0.00 N ATOM 326 NH2 ARG A 24 -17.233 -0.752 2.255 1.00 0.00 N ATOM 0 H ARG A 24 -11.883 -1.591 5.524 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.794 -0.601 3.500 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.608 1.039 5.770 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -13.741 1.595 4.555 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -14.544 -0.720 6.296 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.539 0.886 6.996 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -16.750 0.473 6.121 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -15.990 1.681 5.104 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.614 -1.052 4.119 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.725 1.777 4.186 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -18.531 1.354 2.672 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.654 -1.588 2.175 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.928 -0.542 1.538 1.00 0.00 H new ATOM 340 N ASN A 25 -11.963 0.573 2.246 1.00 0.00 N ATOM 341 CA ASN A 25 -10.858 1.027 1.409 1.00 0.00 C ATOM 342 C ASN A 25 -10.066 2.130 2.105 1.00 0.00 C ATOM 343 O ASN A 25 -8.841 2.187 2.004 1.00 0.00 O ATOM 344 CB ASN A 25 -11.384 1.533 0.064 1.00 0.00 C ATOM 345 CG ASN A 25 -12.082 2.874 0.184 1.00 0.00 C ATOM 346 OD1 ASN A 25 -13.271 2.942 0.495 1.00 0.00 O ATOM 347 ND2 ASN A 25 -11.343 3.950 -0.062 1.00 0.00 N ATOM 0 H ASN A 25 -12.886 0.699 1.831 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.194 0.180 1.237 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.555 1.620 -0.638 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -12.077 0.801 -0.350 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -11.758 4.880 0.004 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -10.361 3.847 -0.317 1.00 0.00 H new ATOM 354 N SER A 26 -10.775 3.003 2.813 1.00 0.00 N ATOM 355 CA SER A 26 -10.139 4.106 3.524 1.00 0.00 C ATOM 356 C SER A 26 -9.090 3.589 4.503 1.00 0.00 C ATOM 357 O SER A 26 -8.205 4.330 4.929 1.00 0.00 O ATOM 358 CB SER A 26 -11.188 4.931 4.273 1.00 0.00 C ATOM 359 OG SER A 26 -11.800 5.878 3.414 1.00 0.00 O ATOM 0 H SER A 26 -11.790 2.968 2.910 1.00 0.00 H new ATOM 0 HA SER A 26 -9.644 4.741 2.789 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.947 4.269 4.689 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.720 5.446 5.112 1.00 0.00 H new ATOM 0 HG SER A 26 -12.467 6.391 3.916 1.00 0.00 H new ATOM 365 N GLN A 27 -9.196 2.311 4.854 1.00 0.00 N ATOM 366 CA GLN A 27 -8.257 1.694 5.783 1.00 0.00 C ATOM 367 C GLN A 27 -7.118 1.012 5.033 1.00 0.00 C ATOM 368 O GLN A 27 -6.010 0.877 5.554 1.00 0.00 O ATOM 369 CB GLN A 27 -8.979 0.679 6.671 1.00 0.00 C ATOM 370 CG GLN A 27 -9.986 1.308 7.619 1.00 0.00 C ATOM 371 CD GLN A 27 -10.614 0.297 8.559 1.00 0.00 C ATOM 372 OE1 GLN A 27 -11.604 -0.352 8.220 1.00 0.00 O ATOM 373 NE2 GLN A 27 -10.039 0.157 9.748 1.00 0.00 N ATOM 0 H GLN A 27 -9.922 1.683 4.509 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.835 2.480 6.410 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.492 -0.045 6.038 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.240 0.127 7.253 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.493 2.085 8.204 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.770 1.795 7.039 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -9.220 0.716 9.987 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -10.417 -0.509 10.422 1.00 0.00 H new ATOM 382 N LEU A 28 -7.397 0.583 3.807 1.00 0.00 N ATOM 383 CA LEU A 28 -6.395 -0.086 2.984 1.00 0.00 C ATOM 384 C LEU A 28 -5.452 0.927 2.342 1.00 0.00 C ATOM 385 O LEU A 28 -4.233 0.765 2.380 1.00 0.00 O ATOM 386 CB LEU A 28 -7.075 -0.925 1.900 1.00 0.00 C ATOM 387 CG LEU A 28 -6.258 -1.171 0.631 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.176 -2.209 0.885 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.164 -1.610 -0.510 1.00 0.00 C ATOM 0 H LEU A 28 -8.308 0.686 3.361 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.810 -0.741 3.629 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.341 -1.891 2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.006 -0.433 1.619 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.775 -0.236 0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.605 -2.371 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.509 -1.855 1.671 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.637 -3.147 1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.565 -1.780 -1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.675 -2.532 -0.234 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.901 -0.832 -0.709 1.00 0.00 H new ATOM 401 N SER A 29 -6.026 1.972 1.756 1.00 0.00 N ATOM 402 CA SER A 29 -5.237 3.012 1.105 1.00 0.00 C ATOM 403 C SER A 29 -4.181 3.567 2.055 1.00 0.00 C ATOM 404 O SER A 29 -3.043 3.817 1.658 1.00 0.00 O ATOM 405 CB SER A 29 -6.146 4.142 0.617 1.00 0.00 C ATOM 406 OG SER A 29 -5.606 4.771 -0.532 1.00 0.00 O ATOM 0 H SER A 29 -7.034 2.122 1.718 1.00 0.00 H new ATOM 0 HA SER A 29 -4.732 2.567 0.248 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.134 3.744 0.387 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.275 4.877 1.411 1.00 0.00 H new ATOM 0 HG SER A 29 -6.206 5.488 -0.825 1.00 0.00 H new ATOM 412 N GLN A 30 -4.567 3.758 3.313 1.00 0.00 N ATOM 413 CA GLN A 30 -3.654 4.285 4.320 1.00 0.00 C ATOM 414 C GLN A 30 -2.583 3.259 4.674 1.00 0.00 C ATOM 415 O GLN A 30 -1.590 3.582 5.327 1.00 0.00 O ATOM 416 CB GLN A 30 -4.426 4.688 5.578 1.00 0.00 C ATOM 417 CG GLN A 30 -5.270 5.939 5.399 1.00 0.00 C ATOM 418 CD GLN A 30 -6.039 6.308 6.652 1.00 0.00 C ATOM 419 OE1 GLN A 30 -6.638 5.451 7.303 1.00 0.00 O ATOM 420 NE2 GLN A 30 -6.027 7.590 6.998 1.00 0.00 N ATOM 0 H GLN A 30 -5.505 3.556 3.658 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.164 5.166 3.905 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.073 3.863 5.877 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.719 4.850 6.392 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.625 6.770 5.115 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.971 5.785 4.579 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.518 8.267 6.430 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -6.527 7.898 7.832 1.00 0.00 H new ATOM 429 N HIS A 31 -2.790 2.020 4.238 1.00 0.00 N ATOM 430 CA HIS A 31 -1.841 0.946 4.508 1.00 0.00 C ATOM 431 C HIS A 31 -0.859 0.784 3.351 1.00 0.00 C ATOM 432 O HIS A 31 0.355 0.787 3.551 1.00 0.00 O ATOM 433 CB HIS A 31 -2.582 -0.369 4.752 1.00 0.00 C ATOM 434 CG HIS A 31 -1.743 -1.584 4.505 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.728 -1.983 5.350 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.772 -2.492 3.501 1.00 0.00 C ATOM 437 CE1 HIS A 31 -0.169 -3.082 4.875 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.785 -3.412 3.755 1.00 0.00 N ATOM 0 H HIS A 31 -3.606 1.735 3.696 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.279 1.209 5.404 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.941 -0.389 5.781 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.460 -0.407 4.107 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.446 -2.492 2.657 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.652 -3.619 5.326 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -0.564 -4.220 3.173 1.00 0.00 H new ATOM 446 N GLN A 32 -1.395 0.642 2.143 1.00 0.00 N ATOM 447 CA GLN A 32 -0.565 0.478 0.955 1.00 0.00 C ATOM 448 C GLN A 32 0.530 1.538 0.905 1.00 0.00 C ATOM 449 O GLN A 32 1.623 1.293 0.392 1.00 0.00 O ATOM 450 CB GLN A 32 -1.425 0.555 -0.307 1.00 0.00 C ATOM 451 CG GLN A 32 -2.438 -0.572 -0.424 1.00 0.00 C ATOM 452 CD GLN A 32 -2.833 -0.855 -1.860 1.00 0.00 C ATOM 453 OE1 GLN A 32 -2.589 -0.045 -2.754 1.00 0.00 O ATOM 454 NE2 GLN A 32 -3.447 -2.011 -2.088 1.00 0.00 N ATOM 0 H GLN A 32 -2.399 0.637 1.961 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.092 -0.503 1.005 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.952 1.509 -0.319 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.774 0.539 -1.181 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.022 -1.477 0.019 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.329 -0.316 0.150 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -3.629 -2.653 -1.316 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.736 -2.257 -3.035 1.00 0.00 H new ATOM 463 N LYS A 33 0.231 2.716 1.440 1.00 0.00 N ATOM 464 CA LYS A 33 1.190 3.815 1.457 1.00 0.00 C ATOM 465 C LYS A 33 2.527 3.361 2.034 1.00 0.00 C ATOM 466 O LYS A 33 3.586 3.821 1.607 1.00 0.00 O ATOM 467 CB LYS A 33 0.641 4.986 2.276 1.00 0.00 C ATOM 468 CG LYS A 33 0.534 4.692 3.762 1.00 0.00 C ATOM 469 CD LYS A 33 -0.250 5.771 4.489 1.00 0.00 C ATOM 470 CE LYS A 33 0.515 7.086 4.527 1.00 0.00 C ATOM 471 NZ LYS A 33 -0.401 8.260 4.549 1.00 0.00 N ATOM 0 H LYS A 33 -0.668 2.935 1.868 1.00 0.00 H new ATOM 0 HA LYS A 33 1.349 4.141 0.429 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.285 5.853 2.131 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.345 5.254 1.895 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.049 3.727 3.909 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.533 4.615 4.191 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.209 5.921 3.994 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.464 5.444 5.506 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.155 7.108 5.409 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.168 7.151 3.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.158 9.136 4.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.995 8.253 3.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.007 8.212 5.393 1.00 0.00 H new