USER MOD reduce.3.24.130724 H: found=0, std=0, add=237, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 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 29 ASN : amide:sc= 0.389 K(o=1.1,f=-2) USER MOD Set 1.2: A 33 LYS NZ :NH3+ 176:sc= 0.743 (180deg=0.269) USER MOD Single : A 10 GLN : amide:sc= 0.685 K(o=0.69,f=-0.075) USER MOD Single : A 11 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -0.47 X(o=-0.47,f=-0.38) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.0083) USER MOD Single : A 24 ASN : amide:sc= 0.754 K(o=0.75,f=-8.7!) USER MOD Single : A 27 GLN : amide:sc= 0.256 X(o=0.26,f=-0.057) USER MOD Single : A 31 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0362) USER MOD Single : A 34 SER OG : rot 86:sc= 0.411 USER MOD ----------------------------------------------------------------- ATOM 135 N GLN A 10 -7.472 2.815 -0.551 1.00 0.00 N ATOM 136 CA GLN A 10 -6.525 1.954 0.144 1.00 0.00 C ATOM 137 C GLN A 10 -7.246 0.852 0.929 1.00 0.00 C ATOM 138 O GLN A 10 -6.922 -0.322 0.772 1.00 0.00 O ATOM 139 CB GLN A 10 -5.632 2.826 1.046 1.00 0.00 C ATOM 140 CG GLN A 10 -4.298 3.189 0.382 1.00 0.00 C ATOM 141 CD GLN A 10 -4.460 3.767 -1.023 1.00 0.00 C ATOM 142 OE1 GLN A 10 -5.210 4.716 -1.233 1.00 0.00 O ATOM 143 NE2 GLN A 10 -3.755 3.191 -1.994 1.00 0.00 N ATOM 0 HA GLN A 10 -5.893 1.441 -0.581 1.00 0.00 H new ATOM 0 HB2 GLN A 10 -6.166 3.741 1.304 1.00 0.00 H new ATOM 0 HB3 GLN A 10 -5.437 2.297 1.979 1.00 0.00 H new ATOM 0 HG2 GLN A 10 -3.774 3.912 1.007 1.00 0.00 H new ATOM 0 HG3 GLN A 10 -3.671 2.299 0.331 1.00 0.00 H new ATOM 0 HE21 GLN A 10 -3.142 2.404 -1.781 1.00 0.00 H new ATOM 0 HE22 GLN A 10 -3.828 3.537 -2.951 1.00 0.00 H new ATOM 152 N GLN A 11 -8.233 1.233 1.749 1.00 0.00 N ATOM 153 CA GLN A 11 -9.080 0.331 2.520 1.00 0.00 C ATOM 154 C GLN A 11 -9.748 -0.717 1.627 1.00 0.00 C ATOM 155 O GLN A 11 -9.791 -1.889 1.995 1.00 0.00 O ATOM 156 CB GLN A 11 -10.112 1.159 3.296 1.00 0.00 C ATOM 157 CG GLN A 11 -11.037 0.299 4.164 1.00 0.00 C ATOM 158 CD GLN A 11 -11.944 1.174 5.025 1.00 0.00 C ATOM 159 OE1 GLN A 11 -11.834 1.175 6.249 1.00 0.00 O ATOM 160 NE2 GLN A 11 -12.846 1.925 4.389 1.00 0.00 N ATOM 0 H GLN A 11 -8.468 2.215 1.895 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.463 -0.222 3.228 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -9.592 1.877 3.930 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.714 1.733 2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -11.644 -0.346 3.528 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -10.441 -0.353 4.803 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -12.907 1.897 3.371 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -13.475 2.527 4.921 1.00 0.00 H new ATOM 169 N ARG A 12 -10.260 -0.300 0.462 1.00 0.00 N ATOM 170 CA ARG A 12 -10.874 -1.179 -0.522 1.00 0.00 C ATOM 171 C ARG A 12 -9.879 -2.272 -0.922 1.00 0.00 C ATOM 172 O ARG A 12 -10.171 -3.454 -0.745 1.00 0.00 O ATOM 173 CB ARG A 12 -11.367 -0.330 -1.706 1.00 0.00 C ATOM 174 CG ARG A 12 -12.390 -1.020 -2.622 1.00 0.00 C ATOM 175 CD ARG A 12 -11.796 -2.160 -3.456 1.00 0.00 C ATOM 176 NE ARG A 12 -12.023 -3.477 -2.844 1.00 0.00 N ATOM 177 CZ ARG A 12 -13.154 -4.197 -2.927 1.00 0.00 C ATOM 178 NH1 ARG A 12 -14.229 -3.725 -3.574 1.00 0.00 N ATOM 179 NH2 ARG A 12 -13.207 -5.405 -2.351 1.00 0.00 N ATOM 0 H ARG A 12 -10.255 0.680 0.178 1.00 0.00 H new ATOM 0 HA ARG A 12 -11.744 -1.691 -0.111 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -11.811 0.586 -1.316 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -10.506 -0.036 -2.306 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.204 -1.413 -2.013 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -12.823 -0.278 -3.293 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -12.236 -2.145 -4.453 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -10.725 -1.998 -3.577 1.00 0.00 H new ATOM 0 HE ARG A 12 -11.254 -3.880 -2.309 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -14.197 -2.805 -4.013 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -15.079 -4.286 -3.627 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -12.394 -5.770 -1.855 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -14.061 -5.960 -2.408 1.00 0.00 H new ATOM 193 N ARG A 13 -8.702 -1.895 -1.442 1.00 0.00 N ATOM 194 CA ARG A 13 -7.717 -2.882 -1.866 1.00 0.00 C ATOM 195 C ARG A 13 -7.249 -3.761 -0.700 1.00 0.00 C ATOM 196 O ARG A 13 -7.044 -4.954 -0.901 1.00 0.00 O ATOM 197 CB ARG A 13 -6.500 -2.254 -2.549 1.00 0.00 C ATOM 198 CG ARG A 13 -6.748 -1.588 -3.908 1.00 0.00 C ATOM 199 CD ARG A 13 -7.211 -0.135 -3.774 1.00 0.00 C ATOM 200 NE ARG A 13 -6.720 0.702 -4.878 1.00 0.00 N ATOM 201 CZ ARG A 13 -5.475 1.209 -4.945 1.00 0.00 C ATOM 202 NH1 ARG A 13 -4.538 0.846 -4.060 1.00 0.00 N ATOM 203 NH2 ARG A 13 -5.159 2.094 -5.899 1.00 0.00 N ATOM 0 H ARG A 13 -8.418 -0.925 -1.575 1.00 0.00 H new ATOM 0 HA ARG A 13 -8.231 -3.505 -2.598 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -6.077 -1.509 -1.875 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -5.745 -3.029 -2.681 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -5.832 -1.621 -4.497 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -7.500 -2.156 -4.456 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -8.300 -0.102 -3.750 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -6.859 0.272 -2.826 1.00 0.00 H new ATOM 0 HE ARG A 13 -7.363 0.912 -5.641 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.764 0.177 -3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -3.598 1.238 -4.122 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -5.863 2.386 -6.577 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -4.215 2.476 -5.947 1.00 0.00 H new ATOM 217 N PHE A 14 -7.071 -3.201 0.506 1.00 0.00 N ATOM 218 CA PHE A 14 -6.674 -3.985 1.673 1.00 0.00 C ATOM 219 C PHE A 14 -7.724 -5.047 2.000 1.00 0.00 C ATOM 220 O PHE A 14 -7.362 -6.189 2.272 1.00 0.00 O ATOM 221 CB PHE A 14 -6.407 -3.094 2.896 1.00 0.00 C ATOM 222 CG PHE A 14 -5.202 -2.169 2.818 1.00 0.00 C ATOM 223 CD1 PHE A 14 -3.949 -2.651 2.389 1.00 0.00 C ATOM 224 CD2 PHE A 14 -5.296 -0.860 3.331 1.00 0.00 C ATOM 225 CE1 PHE A 14 -2.833 -1.797 2.366 1.00 0.00 C ATOM 226 CE2 PHE A 14 -4.180 -0.007 3.306 1.00 0.00 C ATOM 227 CZ PHE A 14 -2.959 -0.465 2.790 1.00 0.00 C ATOM 0 H PHE A 14 -7.197 -2.206 0.693 1.00 0.00 H new ATOM 0 HA PHE A 14 -5.740 -4.487 1.422 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.293 -2.484 3.072 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -6.285 -3.739 3.766 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -3.846 -3.680 2.077 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.230 -0.511 3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -1.878 -2.166 2.022 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -4.262 1.001 3.684 1.00 0.00 H new ATOM 0 HZ PHE A 14 -2.116 0.207 2.719 1.00 0.00 H new ATOM 237 N TYR A 15 -9.015 -4.690 1.963 1.00 0.00 N ATOM 238 CA TYR A 15 -10.091 -5.652 2.156 1.00 0.00 C ATOM 239 C TYR A 15 -10.023 -6.739 1.082 1.00 0.00 C ATOM 240 O TYR A 15 -10.112 -7.919 1.406 1.00 0.00 O ATOM 241 CB TYR A 15 -11.457 -4.955 2.171 1.00 0.00 C ATOM 242 CG TYR A 15 -12.625 -5.908 2.365 1.00 0.00 C ATOM 243 CD1 TYR A 15 -13.202 -6.545 1.250 1.00 0.00 C ATOM 244 CD2 TYR A 15 -13.085 -6.223 3.659 1.00 0.00 C ATOM 245 CE1 TYR A 15 -14.224 -7.493 1.424 1.00 0.00 C ATOM 246 CE2 TYR A 15 -14.141 -7.136 3.828 1.00 0.00 C ATOM 247 CZ TYR A 15 -14.691 -7.792 2.715 1.00 0.00 C ATOM 248 OH TYR A 15 -15.675 -8.721 2.892 1.00 0.00 O ATOM 0 H TYR A 15 -9.333 -3.735 1.800 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.965 -6.129 3.128 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -11.468 -4.213 2.969 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -11.591 -4.416 1.233 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -12.857 -6.304 0.255 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -12.626 -5.763 4.522 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -14.650 -7.992 0.566 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.530 -7.333 4.816 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.877 -8.805 3.847 1.00 0.00 H new ATOM 258 N GLU A 16 -9.856 -6.355 -0.190 1.00 0.00 N ATOM 259 CA GLU A 16 -9.734 -7.309 -1.285 1.00 0.00 C ATOM 260 C GLU A 16 -8.579 -8.287 -1.032 1.00 0.00 C ATOM 261 O GLU A 16 -8.741 -9.489 -1.223 1.00 0.00 O ATOM 262 CB GLU A 16 -9.560 -6.560 -2.616 1.00 0.00 C ATOM 263 CG GLU A 16 -9.547 -7.497 -3.831 1.00 0.00 C ATOM 264 CD GLU A 16 -10.836 -8.308 -3.948 1.00 0.00 C ATOM 265 OE1 GLU A 16 -11.885 -7.674 -4.197 1.00 0.00 O ATOM 266 OE2 GLU A 16 -10.751 -9.544 -3.784 1.00 0.00 O ATOM 0 H GLU A 16 -9.803 -5.379 -0.482 1.00 0.00 H new ATOM 0 HA GLU A 16 -10.649 -7.899 -1.344 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -10.369 -5.838 -2.729 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -8.629 -5.994 -2.590 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.405 -6.910 -4.739 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -8.698 -8.176 -3.755 1.00 0.00 H new ATOM 273 N ALA A 17 -7.424 -7.766 -0.600 1.00 0.00 N ATOM 274 CA ALA A 17 -6.222 -8.541 -0.337 1.00 0.00 C ATOM 275 C ALA A 17 -6.444 -9.545 0.794 1.00 0.00 C ATOM 276 O ALA A 17 -6.187 -10.733 0.621 1.00 0.00 O ATOM 277 CB ALA A 17 -5.057 -7.599 -0.012 1.00 0.00 C ATOM 0 H ALA A 17 -7.305 -6.769 -0.422 1.00 0.00 H new ATOM 0 HA ALA A 17 -5.976 -9.111 -1.233 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -4.159 -8.185 0.184 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -4.879 -6.935 -0.858 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -5.303 -7.006 0.869 1.00 0.00 H new ATOM 283 N LEU A 18 -6.913 -9.069 1.951 1.00 0.00 N ATOM 284 CA LEU A 18 -7.148 -9.898 3.125 1.00 0.00 C ATOM 285 C LEU A 18 -8.207 -10.964 2.828 1.00 0.00 C ATOM 286 O LEU A 18 -7.960 -12.152 3.026 1.00 0.00 O ATOM 287 CB LEU A 18 -7.581 -9.007 4.298 1.00 0.00 C ATOM 288 CG LEU A 18 -6.460 -8.106 4.842 1.00 0.00 C ATOM 289 CD1 LEU A 18 -7.082 -7.006 5.711 1.00 0.00 C ATOM 290 CD2 LEU A 18 -5.454 -8.904 5.680 1.00 0.00 C ATOM 0 H LEU A 18 -7.141 -8.085 2.095 1.00 0.00 H new ATOM 0 HA LEU A 18 -6.226 -10.413 3.393 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -8.414 -8.381 3.978 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -7.950 -9.640 5.105 1.00 0.00 H new ATOM 0 HG LEU A 18 -5.927 -7.672 3.996 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -6.294 -6.362 6.101 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.771 -6.413 5.109 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -7.624 -7.460 6.541 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.676 -8.235 6.048 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -5.967 -9.363 6.525 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.003 -9.681 5.064 1.00 0.00 H new ATOM 302 N HIS A 19 -9.381 -10.536 2.351 1.00 0.00 N ATOM 303 CA HIS A 19 -10.512 -11.404 2.058 1.00 0.00 C ATOM 304 C HIS A 19 -10.356 -11.979 0.646 1.00 0.00 C ATOM 305 O HIS A 19 -11.145 -11.673 -0.246 1.00 0.00 O ATOM 306 CB HIS A 19 -11.825 -10.622 2.243 1.00 0.00 C ATOM 307 CG HIS A 19 -11.980 -10.010 3.617 1.00 0.00 C ATOM 308 ND1 HIS A 19 -12.910 -10.461 4.543 1.00 0.00 N ATOM 309 CD2 HIS A 19 -11.344 -8.962 4.239 1.00 0.00 C ATOM 310 CE1 HIS A 19 -12.781 -9.695 5.642 1.00 0.00 C ATOM 311 NE2 HIS A 19 -11.836 -8.764 5.522 1.00 0.00 N ATOM 0 H HIS A 19 -9.569 -9.553 2.156 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.542 -12.245 2.750 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -11.875 -9.831 1.495 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -12.665 -11.291 2.056 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -10.562 -8.369 3.788 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -13.382 -9.822 6.530 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -11.543 -8.070 6.210 1.00 0.00 H new ATOM 319 N ASP A 20 -9.326 -12.816 0.462 1.00 0.00 N ATOM 320 CA ASP A 20 -8.964 -13.458 -0.797 1.00 0.00 C ATOM 321 C ASP A 20 -8.844 -14.970 -0.557 1.00 0.00 C ATOM 322 O ASP A 20 -8.332 -15.363 0.489 1.00 0.00 O ATOM 323 CB ASP A 20 -7.628 -12.870 -1.268 1.00 0.00 C ATOM 324 CG ASP A 20 -7.228 -13.339 -2.663 1.00 0.00 C ATOM 325 OD1 ASP A 20 -6.748 -14.488 -2.765 1.00 0.00 O ATOM 326 OD2 ASP A 20 -7.403 -12.539 -3.606 1.00 0.00 O ATOM 0 H ASP A 20 -8.698 -13.072 1.224 1.00 0.00 H new ATOM 0 HA ASP A 20 -9.719 -13.284 -1.564 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -7.694 -11.782 -1.262 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.846 -13.146 -0.560 1.00 0.00 H new ATOM 331 N PRO A 21 -9.302 -15.831 -1.483 1.00 0.00 N ATOM 332 CA PRO A 21 -9.247 -17.278 -1.320 1.00 0.00 C ATOM 333 C PRO A 21 -7.844 -17.852 -1.562 1.00 0.00 C ATOM 334 O PRO A 21 -7.435 -18.778 -0.863 1.00 0.00 O ATOM 335 CB PRO A 21 -10.259 -17.833 -2.326 1.00 0.00 C ATOM 336 CG PRO A 21 -10.251 -16.795 -3.446 1.00 0.00 C ATOM 337 CD PRO A 21 -10.027 -15.481 -2.697 1.00 0.00 C ATOM 0 HA PRO A 21 -9.485 -17.562 -0.295 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.966 -18.818 -2.689 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -11.249 -17.938 -1.883 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -9.458 -16.988 -4.169 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -11.191 -16.790 -3.998 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -9.456 -14.778 -3.304 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -10.976 -15.000 -2.460 1.00 0.00 H new ATOM 345 N ASN A 22 -7.113 -17.323 -2.553 1.00 0.00 N ATOM 346 CA ASN A 22 -5.824 -17.846 -2.992 1.00 0.00 C ATOM 347 C ASN A 22 -4.706 -17.359 -2.069 1.00 0.00 C ATOM 348 O ASN A 22 -3.922 -16.485 -2.441 1.00 0.00 O ATOM 349 CB ASN A 22 -5.571 -17.430 -4.449 1.00 0.00 C ATOM 350 CG ASN A 22 -6.653 -17.948 -5.393 1.00 0.00 C ATOM 351 OD1 ASN A 22 -7.434 -17.169 -5.933 1.00 0.00 O ATOM 352 ND2 ASN A 22 -6.705 -19.266 -5.595 1.00 0.00 N ATOM 0 H ASN A 22 -7.413 -16.502 -3.079 1.00 0.00 H new ATOM 0 HA ASN A 22 -5.838 -18.935 -2.941 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.526 -16.343 -4.512 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -4.600 -17.808 -4.770 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -7.412 -19.659 -6.217 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.038 -19.880 -5.128 1.00 0.00 H new ATOM 359 N LEU A 23 -4.639 -17.930 -0.861 1.00 0.00 N ATOM 360 CA LEU A 23 -3.710 -17.508 0.175 1.00 0.00 C ATOM 361 C LEU A 23 -2.467 -18.388 0.253 1.00 0.00 C ATOM 362 O LEU A 23 -2.537 -19.611 0.151 1.00 0.00 O ATOM 363 CB LEU A 23 -4.397 -17.505 1.544 1.00 0.00 C ATOM 364 CG LEU A 23 -5.590 -16.547 1.632 1.00 0.00 C ATOM 365 CD1 LEU A 23 -6.020 -16.442 3.097 1.00 0.00 C ATOM 366 CD2 LEU A 23 -5.225 -15.151 1.122 1.00 0.00 C ATOM 0 H LEU A 23 -5.238 -18.706 -0.579 1.00 0.00 H new ATOM 0 HA LEU A 23 -3.393 -16.501 -0.096 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.736 -18.515 1.773 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.667 -17.233 2.306 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.397 -16.937 1.011 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -6.869 -15.763 3.179 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.306 -17.428 3.464 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.191 -16.060 3.693 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -6.094 -14.497 1.199 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.411 -14.745 1.723 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -4.910 -15.215 0.081 1.00 0.00 H new ATOM 378 N ASN A 24 -1.333 -17.718 0.471 1.00 0.00 N ATOM 379 CA ASN A 24 -0.036 -18.292 0.799 1.00 0.00 C ATOM 380 C ASN A 24 0.811 -17.276 1.587 1.00 0.00 C ATOM 381 O ASN A 24 2.016 -17.477 1.731 1.00 0.00 O ATOM 382 CB ASN A 24 0.675 -18.754 -0.484 1.00 0.00 C ATOM 383 CG ASN A 24 1.039 -17.602 -1.422 1.00 0.00 C ATOM 384 OD1 ASN A 24 0.610 -16.468 -1.227 1.00 0.00 O ATOM 385 ND2 ASN A 24 1.843 -17.887 -2.448 1.00 0.00 N ATOM 0 H ASN A 24 -1.299 -16.700 0.419 1.00 0.00 H new ATOM 0 HA ASN A 24 -0.177 -19.166 1.434 1.00 0.00 H new ATOM 0 HB2 ASN A 24 1.582 -19.294 -0.214 1.00 0.00 H new ATOM 0 HB3 ASN A 24 0.032 -19.456 -1.015 1.00 0.00 H new ATOM 0 HD21 ASN A 24 2.119 -17.152 -3.099 1.00 0.00 H new ATOM 0 HD22 ASN A 24 2.182 -18.840 -2.581 1.00 0.00 H new ATOM 392 N GLU A 25 0.190 -16.183 2.069 1.00 0.00 N ATOM 393 CA GLU A 25 0.790 -15.005 2.684 1.00 0.00 C ATOM 394 C GLU A 25 1.626 -14.173 1.705 1.00 0.00 C ATOM 395 O GLU A 25 1.468 -12.958 1.668 1.00 0.00 O ATOM 396 CB GLU A 25 1.553 -15.364 3.968 1.00 0.00 C ATOM 397 CG GLU A 25 2.091 -14.118 4.688 1.00 0.00 C ATOM 398 CD GLU A 25 1.000 -13.100 5.021 1.00 0.00 C ATOM 399 OE1 GLU A 25 0.031 -13.504 5.700 1.00 0.00 O ATOM 400 OE2 GLU A 25 1.156 -11.936 4.592 1.00 0.00 O ATOM 0 H GLU A 25 -0.826 -16.104 2.031 1.00 0.00 H new ATOM 0 HA GLU A 25 -0.033 -14.354 2.977 1.00 0.00 H new ATOM 0 HB2 GLU A 25 0.893 -15.914 4.639 1.00 0.00 H new ATOM 0 HB3 GLU A 25 2.383 -16.027 3.723 1.00 0.00 H new ATOM 0 HG2 GLU A 25 2.588 -14.424 5.609 1.00 0.00 H new ATOM 0 HG3 GLU A 25 2.846 -13.641 4.062 1.00 0.00 H new ATOM 407 N GLU A 26 2.506 -14.805 0.921 1.00 0.00 N ATOM 408 CA GLU A 26 3.333 -14.159 -0.089 1.00 0.00 C ATOM 409 C GLU A 26 2.509 -13.243 -1.002 1.00 0.00 C ATOM 410 O GLU A 26 2.927 -12.115 -1.265 1.00 0.00 O ATOM 411 CB GLU A 26 4.097 -15.249 -0.859 1.00 0.00 C ATOM 412 CG GLU A 26 4.902 -14.738 -2.063 1.00 0.00 C ATOM 413 CD GLU A 26 4.035 -14.498 -3.299 1.00 0.00 C ATOM 414 OE1 GLU A 26 3.312 -15.443 -3.686 1.00 0.00 O ATOM 415 OE2 GLU A 26 4.106 -13.373 -3.840 1.00 0.00 O ATOM 0 H GLU A 26 2.663 -15.811 0.978 1.00 0.00 H new ATOM 0 HA GLU A 26 4.056 -13.499 0.390 1.00 0.00 H new ATOM 0 HB2 GLU A 26 4.777 -15.752 -0.171 1.00 0.00 H new ATOM 0 HB3 GLU A 26 3.384 -15.997 -1.206 1.00 0.00 H new ATOM 0 HG2 GLU A 26 5.403 -13.809 -1.791 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.681 -15.461 -2.306 1.00 0.00 H new ATOM 422 N GLN A 27 1.345 -13.710 -1.475 1.00 0.00 N ATOM 423 CA GLN A 27 0.493 -12.927 -2.358 1.00 0.00 C ATOM 424 C GLN A 27 -0.032 -11.699 -1.619 1.00 0.00 C ATOM 425 O GLN A 27 -0.063 -10.611 -2.189 1.00 0.00 O ATOM 426 CB GLN A 27 -0.670 -13.783 -2.876 1.00 0.00 C ATOM 427 CG GLN A 27 -0.241 -14.822 -3.919 1.00 0.00 C ATOM 428 CD GLN A 27 0.140 -14.173 -5.248 1.00 0.00 C ATOM 429 OE1 GLN A 27 -0.731 -13.759 -6.008 1.00 0.00 O ATOM 430 NE2 GLN A 27 1.439 -14.084 -5.537 1.00 0.00 N ATOM 0 H GLN A 27 0.977 -14.635 -1.254 1.00 0.00 H new ATOM 0 HA GLN A 27 1.080 -12.596 -3.214 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -1.138 -14.295 -2.035 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -1.426 -13.130 -3.313 1.00 0.00 H new ATOM 0 HG2 GLN A 27 0.607 -15.391 -3.537 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.053 -15.530 -4.081 1.00 0.00 H new ATOM 0 HE21 GLN A 27 2.133 -14.440 -4.880 1.00 0.00 H new ATOM 0 HE22 GLN A 27 1.738 -13.660 -6.415 1.00 0.00 H new ATOM 439 N ARG A 28 -0.427 -11.872 -0.351 1.00 0.00 N ATOM 440 CA ARG A 28 -0.895 -10.774 0.475 1.00 0.00 C ATOM 441 C ARG A 28 0.210 -9.734 0.597 1.00 0.00 C ATOM 442 O ARG A 28 0.026 -8.606 0.160 1.00 0.00 O ATOM 443 CB ARG A 28 -1.325 -11.250 1.871 1.00 0.00 C ATOM 444 CG ARG A 28 -2.274 -12.453 1.876 1.00 0.00 C ATOM 445 CD ARG A 28 -3.481 -12.236 0.962 1.00 0.00 C ATOM 446 NE ARG A 28 -3.348 -12.986 -0.299 1.00 0.00 N ATOM 447 CZ ARG A 28 -3.951 -12.695 -1.463 1.00 0.00 C ATOM 448 NH1 ARG A 28 -4.640 -11.560 -1.628 1.00 0.00 N ATOM 449 NH2 ARG A 28 -3.875 -13.561 -2.482 1.00 0.00 N ATOM 0 H ARG A 28 -0.428 -12.776 0.121 1.00 0.00 H new ATOM 0 HA ARG A 28 -1.771 -10.337 -0.004 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.433 -11.506 2.443 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.808 -10.422 2.389 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -1.732 -13.343 1.556 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -2.619 -12.638 2.893 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -4.389 -12.548 1.478 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -3.587 -11.173 0.744 1.00 0.00 H new ATOM 0 HE ARG A 28 -2.740 -13.805 -0.287 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -4.716 -10.893 -0.860 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -5.089 -11.362 -2.522 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.361 -14.435 -2.371 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -4.331 -13.346 -3.369 1.00 0.00 H new ATOM 463 N ASN A 29 1.347 -10.129 1.179 1.00 0.00 N ATOM 464 CA ASN A 29 2.513 -9.296 1.439 1.00 0.00 C ATOM 465 C ASN A 29 2.890 -8.444 0.224 1.00 0.00 C ATOM 466 O ASN A 29 3.059 -7.231 0.349 1.00 0.00 O ATOM 467 CB ASN A 29 3.669 -10.209 1.870 1.00 0.00 C ATOM 468 CG ASN A 29 4.865 -9.413 2.380 1.00 0.00 C ATOM 469 OD1 ASN A 29 5.855 -9.249 1.673 1.00 0.00 O ATOM 470 ND2 ASN A 29 4.777 -8.923 3.618 1.00 0.00 N ATOM 0 H ASN A 29 1.480 -11.089 1.496 1.00 0.00 H new ATOM 0 HA ASN A 29 2.283 -8.591 2.238 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.324 -10.886 2.651 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.977 -10.826 1.026 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.552 -8.388 4.011 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.935 -9.083 4.171 1.00 0.00 H new ATOM 477 N ALA A 30 3.001 -9.084 -0.949 1.00 0.00 N ATOM 478 CA ALA A 30 3.274 -8.424 -2.219 1.00 0.00 C ATOM 479 C ALA A 30 2.247 -7.329 -2.517 1.00 0.00 C ATOM 480 O ALA A 30 2.618 -6.230 -2.924 1.00 0.00 O ATOM 481 CB ALA A 30 3.298 -9.469 -3.338 1.00 0.00 C ATOM 0 H ALA A 30 2.900 -10.095 -1.035 1.00 0.00 H new ATOM 0 HA ALA A 30 4.248 -7.939 -2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 30 3.502 -8.978 -4.290 1.00 0.00 H new ATOM 0 HB2 ALA A 30 4.077 -10.203 -3.134 1.00 0.00 H new ATOM 0 HB3 ALA A 30 2.332 -9.971 -3.388 1.00 0.00 H new ATOM 487 N LYS A 31 0.959 -7.623 -2.309 1.00 0.00 N ATOM 488 CA LYS A 31 -0.122 -6.678 -2.542 1.00 0.00 C ATOM 489 C LYS A 31 -0.107 -5.533 -1.521 1.00 0.00 C ATOM 490 O LYS A 31 -0.313 -4.390 -1.921 1.00 0.00 O ATOM 491 CB LYS A 31 -1.473 -7.408 -2.577 1.00 0.00 C ATOM 492 CG LYS A 31 -1.582 -8.291 -3.830 1.00 0.00 C ATOM 493 CD LYS A 31 -2.730 -9.308 -3.740 1.00 0.00 C ATOM 494 CE LYS A 31 -4.114 -8.666 -3.596 1.00 0.00 C ATOM 495 NZ LYS A 31 -4.443 -7.795 -4.735 1.00 0.00 N ATOM 0 H LYS A 31 0.642 -8.532 -1.972 1.00 0.00 H new ATOM 0 HA LYS A 31 0.032 -6.218 -3.518 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.583 -8.022 -1.683 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -2.285 -6.681 -2.567 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -1.731 -7.657 -4.704 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -0.642 -8.822 -3.978 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -2.721 -9.933 -4.633 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -2.554 -9.966 -2.889 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -4.868 -9.448 -3.509 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.149 -8.085 -2.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -5.419 -7.450 -4.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -3.790 -6.986 -4.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -4.353 -8.333 -5.621 1.00 0.00 H new ATOM 509 N ILE A 32 0.132 -5.805 -0.226 1.00 0.00 N ATOM 510 CA ILE A 32 0.087 -4.781 0.819 1.00 0.00 C ATOM 511 C ILE A 32 1.018 -3.622 0.461 1.00 0.00 C ATOM 512 O ILE A 32 0.574 -2.476 0.430 1.00 0.00 O ATOM 513 CB ILE A 32 0.415 -5.338 2.224 1.00 0.00 C ATOM 514 CG1 ILE A 32 -0.428 -6.549 2.666 1.00 0.00 C ATOM 515 CG2 ILE A 32 0.258 -4.236 3.285 1.00 0.00 C ATOM 516 CD1 ILE A 32 -1.921 -6.465 2.328 1.00 0.00 C ATOM 0 H ILE A 32 0.360 -6.737 0.119 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.939 -4.417 0.867 1.00 0.00 H new ATOM 0 HB ILE A 32 1.445 -5.685 2.142 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.017 -7.446 2.202 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.322 -6.671 3.744 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.492 -4.642 4.269 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.939 -3.415 3.060 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.768 -3.869 3.279 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.425 -7.365 2.681 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.356 -5.592 2.814 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.045 -6.379 1.249 1.00 0.00 H new ATOM 528 N LYS A 33 2.297 -3.909 0.183 1.00 0.00 N ATOM 529 CA LYS A 33 3.266 -2.868 -0.139 1.00 0.00 C ATOM 530 C LYS A 33 2.845 -2.056 -1.370 1.00 0.00 C ATOM 531 O LYS A 33 2.970 -0.833 -1.365 1.00 0.00 O ATOM 532 CB LYS A 33 4.687 -3.440 -0.242 1.00 0.00 C ATOM 533 CG LYS A 33 4.877 -4.459 -1.372 1.00 0.00 C ATOM 534 CD LYS A 33 6.335 -4.926 -1.480 1.00 0.00 C ATOM 535 CE LYS A 33 6.810 -5.775 -0.294 1.00 0.00 C ATOM 536 NZ LYS A 33 6.021 -7.010 -0.154 1.00 0.00 N ATOM 0 H LYS A 33 2.679 -4.855 0.176 1.00 0.00 H new ATOM 0 HA LYS A 33 3.283 -2.158 0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 33 5.387 -2.618 -0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 33 4.945 -3.913 0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.232 -5.320 -1.197 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.567 -4.015 -2.318 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.453 -5.503 -2.397 1.00 0.00 H new ATOM 0 HD3 LYS A 33 6.980 -4.052 -1.568 1.00 0.00 H new ATOM 0 HE2 LYS A 33 7.862 -6.029 -0.427 1.00 0.00 H new ATOM 0 HE3 LYS A 33 6.737 -5.191 0.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.415 -7.588 0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.034 -6.768 0.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.056 -7.547 -1.044 1.00 0.00 H new ATOM 550 N SER A 34 2.324 -2.719 -2.411 1.00 0.00 N ATOM 551 CA SER A 34 1.840 -2.054 -3.614 1.00 0.00 C ATOM 552 C SER A 34 0.700 -1.085 -3.288 1.00 0.00 C ATOM 553 O SER A 34 0.692 0.039 -3.783 1.00 0.00 O ATOM 554 CB SER A 34 1.401 -3.093 -4.649 1.00 0.00 C ATOM 555 OG SER A 34 2.468 -3.972 -4.936 1.00 0.00 O ATOM 0 H SER A 34 2.229 -3.734 -2.436 1.00 0.00 H new ATOM 0 HA SER A 34 2.656 -1.468 -4.037 1.00 0.00 H new ATOM 0 HB2 SER A 34 0.547 -3.656 -4.271 1.00 0.00 H new ATOM 0 HB3 SER A 34 1.075 -2.594 -5.562 1.00 0.00 H new ATOM 0 HG SER A 34 2.481 -4.697 -4.277 1.00 0.00 H new ATOM 561 N ILE A 35 -0.250 -1.516 -2.450 1.00 0.00 N ATOM 562 CA ILE A 35 -1.388 -0.709 -2.027 1.00 0.00 C ATOM 563 C ILE A 35 -0.908 0.505 -1.225 1.00 0.00 C ATOM 564 O ILE A 35 -1.411 1.608 -1.427 1.00 0.00 O ATOM 565 CB ILE A 35 -2.388 -1.573 -1.240 1.00 0.00 C ATOM 566 CG1 ILE A 35 -2.988 -2.653 -2.157 1.00 0.00 C ATOM 567 CG2 ILE A 35 -3.515 -0.701 -0.662 1.00 0.00 C ATOM 568 CD1 ILE A 35 -3.588 -3.815 -1.358 1.00 0.00 C ATOM 0 H ILE A 35 -0.245 -2.451 -2.043 1.00 0.00 H new ATOM 0 HA ILE A 35 -1.911 -0.329 -2.905 1.00 0.00 H new ATOM 0 HB ILE A 35 -1.857 -2.053 -0.418 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -3.760 -2.208 -2.785 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -2.214 -3.033 -2.824 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -4.213 -1.329 -0.108 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -3.090 0.046 0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -4.042 -0.202 -1.475 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.000 -4.554 -2.045 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -2.811 -4.278 -0.750 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -4.380 -3.440 -0.710 1.00 0.00 H new ATOM 580 N ARG A 36 0.064 0.309 -0.324 1.00 0.00 N ATOM 581 CA ARG A 36 0.673 1.395 0.436 1.00 0.00 C ATOM 582 C ARG A 36 1.303 2.427 -0.506 1.00 0.00 C ATOM 583 O ARG A 36 1.198 3.625 -0.248 1.00 0.00 O ATOM 584 CB ARG A 36 1.719 0.848 1.421 1.00 0.00 C ATOM 585 CG ARG A 36 1.113 -0.013 2.538 1.00 0.00 C ATOM 586 CD ARG A 36 0.503 0.826 3.664 1.00 0.00 C ATOM 587 NE ARG A 36 -0.183 -0.040 4.630 1.00 0.00 N ATOM 588 CZ ARG A 36 -1.052 0.381 5.564 1.00 0.00 C ATOM 589 NH1 ARG A 36 -1.313 1.686 5.725 1.00 0.00 N ATOM 590 NH2 ARG A 36 -1.667 -0.518 6.344 1.00 0.00 N ATOM 0 H ARG A 36 0.447 -0.611 -0.105 1.00 0.00 H new ATOM 0 HA ARG A 36 -0.109 1.891 1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 36 2.450 0.255 0.871 1.00 0.00 H new ATOM 0 HB3 ARG A 36 2.258 1.683 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.345 -0.661 2.116 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.885 -0.662 2.951 1.00 0.00 H new ATOM 0 HD2 ARG A 36 1.285 1.395 4.167 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.200 1.548 3.249 1.00 0.00 H new ATOM 0 HE ARG A 36 0.016 -1.040 4.589 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.849 2.376 5.134 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.975 1.989 6.439 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -1.474 -1.513 6.226 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.328 -0.208 7.056 1.00 0.00 H new ATOM 604 N ASP A 37 1.946 1.972 -1.590 1.00 0.00 N ATOM 605 CA ASP A 37 2.558 2.858 -2.574 1.00 0.00 C ATOM 606 C ASP A 37 1.498 3.663 -3.333 1.00 0.00 C ATOM 607 O ASP A 37 1.599 4.888 -3.392 1.00 0.00 O ATOM 608 CB ASP A 37 3.443 2.071 -3.554 1.00 0.00 C ATOM 609 CG ASP A 37 4.569 1.291 -2.875 1.00 0.00 C ATOM 610 OD1 ASP A 37 5.091 1.792 -1.856 1.00 0.00 O ATOM 611 OD2 ASP A 37 4.893 0.201 -3.396 1.00 0.00 O ATOM 0 H ASP A 37 2.053 0.980 -1.804 1.00 0.00 H new ATOM 0 HA ASP A 37 3.191 3.560 -2.032 1.00 0.00 H new ATOM 0 HB2 ASP A 37 2.819 1.376 -4.115 1.00 0.00 H new ATOM 0 HB3 ASP A 37 3.877 2.764 -4.275 1.00 0.00 H new