USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 355 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 Single : A 9 ASN : amide:sc= -4.44! K(o=-4.4!,f=-2.3) USER MOD Single : A 11 LYS NZ :NH3+ -98:sc= -0.542 (180deg=-1.55!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot 110:sc= -0.806 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 33 ASN : amide:sc= -0.909 K(o=-0.91,f=-0.38) USER MOD Single : A 34 LYS NZ :NH3+ -168:sc= -0.0193 (180deg=-0.296) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.251 X(o=-0.25,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 150:sc= -2.49 (180deg=-6.02!) USER MOD Single : A 46 ASN : amide:sc= -1.47 K(o=-1.5,f=-4.4!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS : no HD1:sc= -1.74 K(o=-1.7,f=-3) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 0.118 9.747 4.353 1.00 0.00 N ATOM 150 CA ASN A 9 -0.745 9.756 5.571 1.00 0.00 C ATOM 151 C ASN A 9 -1.195 8.326 5.868 1.00 0.00 C ATOM 152 O ASN A 9 -0.615 7.640 6.686 1.00 0.00 O ATOM 153 CB ASN A 9 -1.983 10.640 5.347 1.00 0.00 C ATOM 154 CG ASN A 9 -2.114 11.040 3.870 1.00 0.00 C ATOM 155 OD1 ASN A 9 -2.364 12.189 3.564 1.00 0.00 O ATOM 156 ND2 ASN A 9 -1.960 10.137 2.937 1.00 0.00 N ATOM 0 HA ASN A 9 -0.175 10.157 6.409 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.878 10.105 5.663 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.912 11.535 5.965 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.050 10.398 1.955 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.750 9.172 3.191 1.00 0.00 H new ATOM 163 N ALA A 10 -2.220 7.866 5.203 1.00 0.00 N ATOM 164 CA ALA A 10 -2.698 6.477 5.438 1.00 0.00 C ATOM 165 C ALA A 10 -1.680 5.485 4.867 1.00 0.00 C ATOM 166 O ALA A 10 -1.829 4.291 4.995 1.00 0.00 O ATOM 167 CB ALA A 10 -4.048 6.279 4.743 1.00 0.00 C ATOM 0 H ALA A 10 -2.746 8.394 4.507 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.811 6.307 6.509 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.400 5.262 4.914 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.772 6.986 5.147 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.934 6.448 3.672 1.00 0.00 H new ATOM 173 N LYS A 11 -0.648 5.971 4.231 1.00 0.00 N ATOM 174 CA LYS A 11 0.371 5.051 3.652 1.00 0.00 C ATOM 175 C LYS A 11 0.897 4.107 4.735 1.00 0.00 C ATOM 176 O LYS A 11 0.892 2.905 4.573 1.00 0.00 O ATOM 177 CB LYS A 11 1.531 5.867 3.082 1.00 0.00 C ATOM 178 CG LYS A 11 1.021 6.752 1.944 1.00 0.00 C ATOM 179 CD LYS A 11 1.957 6.621 0.743 1.00 0.00 C ATOM 180 CE LYS A 11 3.148 7.563 0.925 1.00 0.00 C ATOM 181 NZ LYS A 11 3.067 8.667 -0.072 1.00 0.00 N ATOM 0 H LYS A 11 -0.467 6.965 4.088 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.089 4.464 2.857 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.976 6.482 3.864 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.313 5.201 2.717 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.009 6.458 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.972 7.791 2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 11 2.304 5.592 0.648 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.424 6.864 -0.176 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.151 7.971 1.936 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.081 7.014 0.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.679 8.447 -0.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.084 8.770 -0.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.381 9.556 0.368 1.00 0.00 H new ATOM 195 N GLU A 12 1.357 4.636 5.836 1.00 0.00 N ATOM 196 CA GLU A 12 1.887 3.751 6.915 1.00 0.00 C ATOM 197 C GLU A 12 0.750 3.349 7.854 1.00 0.00 C ATOM 198 O GLU A 12 0.647 2.209 8.259 1.00 0.00 O ATOM 199 CB GLU A 12 2.971 4.494 7.699 1.00 0.00 C ATOM 200 CG GLU A 12 4.078 3.513 8.088 1.00 0.00 C ATOM 201 CD GLU A 12 5.285 3.708 7.167 1.00 0.00 C ATOM 202 OE1 GLU A 12 5.608 4.849 6.877 1.00 0.00 O ATOM 203 OE2 GLU A 12 5.867 2.712 6.767 1.00 0.00 O ATOM 0 H GLU A 12 1.389 5.636 6.036 1.00 0.00 H new ATOM 0 HA GLU A 12 2.317 2.853 6.470 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.382 5.303 7.095 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.542 4.949 8.592 1.00 0.00 H new ATOM 0 HG2 GLU A 12 4.370 3.672 9.126 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.713 2.489 8.013 1.00 0.00 H new ATOM 210 N ASP A 13 -0.110 4.264 8.199 1.00 0.00 N ATOM 211 CA ASP A 13 -1.238 3.907 9.102 1.00 0.00 C ATOM 212 C ASP A 13 -2.076 2.817 8.434 1.00 0.00 C ATOM 213 O ASP A 13 -2.864 2.144 9.068 1.00 0.00 O ATOM 214 CB ASP A 13 -2.107 5.140 9.359 1.00 0.00 C ATOM 215 CG ASP A 13 -1.688 5.796 10.675 1.00 0.00 C ATOM 216 OD1 ASP A 13 -0.510 6.080 10.826 1.00 0.00 O ATOM 217 OD2 ASP A 13 -2.552 6.005 11.511 1.00 0.00 O ATOM 0 H ASP A 13 -0.082 5.238 7.897 1.00 0.00 H new ATOM 0 HA ASP A 13 -0.849 3.546 10.054 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.002 5.849 8.538 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.158 4.854 9.402 1.00 0.00 H new ATOM 222 N ALA A 14 -1.902 2.633 7.153 1.00 0.00 N ATOM 223 CA ALA A 14 -2.673 1.582 6.435 1.00 0.00 C ATOM 224 C ALA A 14 -1.763 0.382 6.192 1.00 0.00 C ATOM 225 O ALA A 14 -2.164 -0.751 6.350 1.00 0.00 O ATOM 226 CB ALA A 14 -3.162 2.122 5.096 1.00 0.00 C ATOM 0 H ALA A 14 -1.256 3.168 6.572 1.00 0.00 H new ATOM 0 HA ALA A 14 -3.533 1.285 7.036 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -3.726 1.348 4.575 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -3.804 2.987 5.265 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.307 2.418 4.489 1.00 0.00 H new ATOM 232 N ILE A 15 -0.533 0.621 5.819 1.00 0.00 N ATOM 233 CA ILE A 15 0.399 -0.515 5.588 1.00 0.00 C ATOM 234 C ILE A 15 0.379 -1.388 6.837 1.00 0.00 C ATOM 235 O ILE A 15 0.493 -2.597 6.774 1.00 0.00 O ATOM 236 CB ILE A 15 1.814 0.022 5.346 1.00 0.00 C ATOM 237 CG1 ILE A 15 1.933 0.487 3.895 1.00 0.00 C ATOM 238 CG2 ILE A 15 2.848 -1.077 5.609 1.00 0.00 C ATOM 239 CD1 ILE A 15 3.176 1.362 3.737 1.00 0.00 C ATOM 0 H ILE A 15 -0.138 1.549 5.666 1.00 0.00 H new ATOM 0 HA ILE A 15 0.096 -1.093 4.715 1.00 0.00 H new ATOM 0 HB ILE A 15 2.000 0.856 6.023 1.00 0.00 H new ATOM 0 HG12 ILE A 15 1.996 -0.375 3.230 1.00 0.00 H new ATOM 0 HG13 ILE A 15 1.043 1.047 3.608 1.00 0.00 H new ATOM 0 HG21 ILE A 15 3.849 -0.684 5.434 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.766 -1.414 6.642 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.665 -1.916 4.938 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.259 1.693 2.702 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.095 2.231 4.390 1.00 0.00 H new ATOM 0 HD13 ILE A 15 4.062 0.787 4.007 1.00 0.00 H new ATOM 251 N ALA A 16 0.213 -0.773 7.975 1.00 0.00 N ATOM 252 CA ALA A 16 0.160 -1.552 9.243 1.00 0.00 C ATOM 253 C ALA A 16 -1.132 -2.367 9.252 1.00 0.00 C ATOM 254 O ALA A 16 -1.165 -3.507 9.672 1.00 0.00 O ATOM 255 CB ALA A 16 0.171 -0.592 10.434 1.00 0.00 C ATOM 0 H ALA A 16 0.112 0.236 8.081 1.00 0.00 H new ATOM 0 HA ALA A 16 1.022 -2.215 9.315 1.00 0.00 H new ATOM 0 HB1 ALA A 16 0.132 -1.163 11.362 1.00 0.00 H new ATOM 0 HB2 ALA A 16 1.083 0.004 10.413 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -0.695 0.068 10.377 1.00 0.00 H new ATOM 261 N GLU A 17 -2.196 -1.786 8.770 1.00 0.00 N ATOM 262 CA GLU A 17 -3.495 -2.508 8.722 1.00 0.00 C ATOM 263 C GLU A 17 -3.603 -3.244 7.379 1.00 0.00 C ATOM 264 O GLU A 17 -4.609 -3.853 7.072 1.00 0.00 O ATOM 265 CB GLU A 17 -4.634 -1.493 8.859 1.00 0.00 C ATOM 266 CG GLU A 17 -5.951 -2.119 8.398 1.00 0.00 C ATOM 267 CD GLU A 17 -7.122 -1.301 8.944 1.00 0.00 C ATOM 268 OE1 GLU A 17 -7.314 -0.192 8.474 1.00 0.00 O ATOM 269 OE2 GLU A 17 -7.805 -1.797 9.825 1.00 0.00 O ATOM 0 H GLU A 17 -2.219 -0.834 8.405 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.559 -3.231 9.536 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.720 -1.168 9.896 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.415 -0.606 8.264 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.991 -2.149 7.309 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.019 -3.149 8.748 1.00 0.00 H new ATOM 276 N LEU A 18 -2.568 -3.197 6.581 1.00 0.00 N ATOM 277 CA LEU A 18 -2.607 -3.896 5.266 1.00 0.00 C ATOM 278 C LEU A 18 -1.948 -5.266 5.419 1.00 0.00 C ATOM 279 O LEU A 18 -2.538 -6.286 5.126 1.00 0.00 O ATOM 280 CB LEU A 18 -1.843 -3.076 4.222 1.00 0.00 C ATOM 281 CG LEU A 18 -2.742 -1.963 3.683 1.00 0.00 C ATOM 282 CD1 LEU A 18 -1.963 -1.134 2.660 1.00 0.00 C ATOM 283 CD2 LEU A 18 -3.963 -2.584 3.006 1.00 0.00 C ATOM 0 H LEU A 18 -1.698 -2.704 6.785 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.641 -4.013 4.940 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.945 -2.648 4.668 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.517 -3.721 3.406 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.064 -1.322 4.504 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.601 -0.339 2.274 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -1.087 -0.696 3.138 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -1.645 -1.776 1.838 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.607 -1.793 2.620 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.638 -3.221 2.183 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.516 -3.181 3.731 1.00 0.00 H new ATOM 295 N LYS A 19 -0.730 -5.297 5.889 1.00 0.00 N ATOM 296 CA LYS A 19 -0.043 -6.603 6.073 1.00 0.00 C ATOM 297 C LYS A 19 -0.869 -7.457 7.033 1.00 0.00 C ATOM 298 O LYS A 19 -1.039 -8.645 6.838 1.00 0.00 O ATOM 299 CB LYS A 19 1.350 -6.372 6.663 1.00 0.00 C ATOM 300 CG LYS A 19 1.978 -7.722 7.017 1.00 0.00 C ATOM 301 CD LYS A 19 3.500 -7.577 7.090 1.00 0.00 C ATOM 302 CE LYS A 19 3.863 -6.500 8.115 1.00 0.00 C ATOM 303 NZ LYS A 19 5.268 -6.056 7.892 1.00 0.00 N ATOM 0 H LYS A 19 -0.184 -4.476 6.152 1.00 0.00 H new ATOM 0 HA LYS A 19 0.057 -7.110 5.113 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.978 -5.842 5.947 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.282 -5.745 7.552 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.590 -8.076 7.972 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.709 -8.467 6.268 1.00 0.00 H new ATOM 0 HD2 LYS A 19 3.953 -8.528 7.370 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.898 -7.311 6.111 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.184 -5.652 8.024 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.750 -6.892 9.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 5.515 -5.324 8.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.910 -6.867 8.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.361 -5.666 6.932 1.00 0.00 H new ATOM 317 N LYS A 20 -1.392 -6.857 8.067 1.00 0.00 N ATOM 318 CA LYS A 20 -2.217 -7.626 9.037 1.00 0.00 C ATOM 319 C LYS A 20 -3.466 -8.146 8.324 1.00 0.00 C ATOM 320 O LYS A 20 -4.036 -9.152 8.699 1.00 0.00 O ATOM 321 CB LYS A 20 -2.629 -6.710 10.190 1.00 0.00 C ATOM 322 CG LYS A 20 -2.520 -7.470 11.513 1.00 0.00 C ATOM 323 CD LYS A 20 -3.365 -6.767 12.576 1.00 0.00 C ATOM 324 CE LYS A 20 -4.801 -7.290 12.518 1.00 0.00 C ATOM 325 NZ LYS A 20 -5.255 -7.647 13.891 1.00 0.00 N ATOM 0 H LYS A 20 -1.283 -5.866 8.281 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.643 -8.465 9.431 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.990 -5.827 10.212 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.651 -6.360 10.043 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.860 -8.497 11.384 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.479 -7.517 11.833 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.943 -6.943 13.565 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -3.353 -5.690 12.411 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.458 -6.532 12.092 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.856 -8.162 11.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.231 -8.003 13.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.633 -8.384 14.282 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.218 -6.804 14.499 1.00 0.00 H new ATOM 339 N ALA A 21 -3.891 -7.470 7.291 1.00 0.00 N ATOM 340 CA ALA A 21 -5.096 -7.924 6.546 1.00 0.00 C ATOM 341 C ALA A 21 -4.906 -9.381 6.126 1.00 0.00 C ATOM 342 O ALA A 21 -5.823 -10.177 6.171 1.00 0.00 O ATOM 343 CB ALA A 21 -5.279 -7.057 5.299 1.00 0.00 C ATOM 0 H ALA A 21 -3.454 -6.622 6.932 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.976 -7.836 7.183 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.162 -7.388 4.752 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.405 -6.016 5.595 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.401 -7.148 4.660 1.00 0.00 H new ATOM 349 N GLY A 22 -3.717 -9.736 5.721 1.00 0.00 N ATOM 350 CA GLY A 22 -3.462 -11.141 5.298 1.00 0.00 C ATOM 351 C GLY A 22 -2.660 -11.151 3.994 1.00 0.00 C ATOM 352 O GLY A 22 -2.310 -12.195 3.481 1.00 0.00 O ATOM 0 H GLY A 22 -2.911 -9.113 5.665 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -2.914 -11.672 6.077 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.407 -11.666 5.159 1.00 0.00 H new ATOM 356 N ILE A 23 -2.363 -10.000 3.452 1.00 0.00 N ATOM 357 CA ILE A 23 -1.582 -9.957 2.182 1.00 0.00 C ATOM 358 C ILE A 23 -0.155 -9.490 2.472 1.00 0.00 C ATOM 359 O ILE A 23 0.114 -8.860 3.475 1.00 0.00 O ATOM 360 CB ILE A 23 -2.236 -8.982 1.202 1.00 0.00 C ATOM 361 CG1 ILE A 23 -3.754 -9.162 1.227 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.715 -9.257 -0.209 1.00 0.00 C ATOM 363 CD1 ILE A 23 -4.418 -7.976 0.521 1.00 0.00 C ATOM 0 H ILE A 23 -2.626 -9.091 3.832 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.562 -10.955 1.745 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.991 -7.960 1.492 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.029 -10.094 0.733 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.106 -9.231 2.256 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.179 -8.563 -0.910 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.633 -9.124 -0.230 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.960 -10.280 -0.494 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.501 -8.102 0.538 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.153 -7.052 1.034 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.074 -7.929 -0.512 1.00 0.00 H new ATOM 375 N THR A 24 0.759 -9.788 1.591 1.00 0.00 N ATOM 376 CA THR A 24 2.170 -9.360 1.798 1.00 0.00 C ATOM 377 C THR A 24 2.835 -9.170 0.436 1.00 0.00 C ATOM 378 O THR A 24 4.045 -9.148 0.318 1.00 0.00 O ATOM 379 CB THR A 24 2.920 -10.432 2.591 1.00 0.00 C ATOM 380 OG1 THR A 24 2.560 -11.718 2.106 1.00 0.00 O ATOM 381 CG2 THR A 24 2.555 -10.323 4.071 1.00 0.00 C ATOM 0 H THR A 24 0.588 -10.312 0.733 1.00 0.00 H new ATOM 0 HA THR A 24 2.194 -8.423 2.354 1.00 0.00 H new ATOM 0 HB THR A 24 3.994 -10.287 2.472 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.041 -12.405 2.612 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.090 -11.087 4.635 1.00 0.00 H new ATOM 0 HG22 THR A 24 2.833 -9.337 4.443 1.00 0.00 H new ATOM 0 HG23 THR A 24 1.481 -10.467 4.193 1.00 0.00 H new ATOM 389 N SER A 25 2.049 -9.033 -0.596 1.00 0.00 N ATOM 390 CA SER A 25 2.623 -8.846 -1.957 1.00 0.00 C ATOM 391 C SER A 25 3.425 -7.544 -1.997 1.00 0.00 C ATOM 392 O SER A 25 3.556 -6.856 -1.006 1.00 0.00 O ATOM 393 CB SER A 25 1.488 -8.779 -2.981 1.00 0.00 C ATOM 394 OG SER A 25 1.472 -9.979 -3.742 1.00 0.00 O ATOM 0 H SER A 25 1.030 -9.043 -0.554 1.00 0.00 H new ATOM 0 HA SER A 25 3.279 -9.683 -2.195 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.533 -8.643 -2.474 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.625 -7.920 -3.638 1.00 0.00 H new ATOM 0 HG SER A 25 0.745 -9.941 -4.398 1.00 0.00 H new ATOM 400 N ASP A 26 3.956 -7.201 -3.138 1.00 0.00 N ATOM 401 CA ASP A 26 4.742 -5.940 -3.245 1.00 0.00 C ATOM 402 C ASP A 26 4.030 -4.990 -4.206 1.00 0.00 C ATOM 403 O ASP A 26 4.231 -3.796 -4.173 1.00 0.00 O ATOM 404 CB ASP A 26 6.144 -6.249 -3.773 1.00 0.00 C ATOM 405 CG ASP A 26 7.171 -5.402 -3.018 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.755 -4.579 -2.219 1.00 0.00 O ATOM 407 OD2 ASP A 26 8.352 -5.593 -3.251 1.00 0.00 O ATOM 0 H ASP A 26 3.880 -7.739 -4.001 1.00 0.00 H new ATOM 0 HA ASP A 26 4.826 -5.476 -2.262 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.367 -7.308 -3.646 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.197 -6.038 -4.841 1.00 0.00 H new ATOM 412 N PHE A 27 3.187 -5.505 -5.055 1.00 0.00 N ATOM 413 CA PHE A 27 2.454 -4.614 -5.995 1.00 0.00 C ATOM 414 C PHE A 27 1.260 -3.997 -5.249 1.00 0.00 C ATOM 415 O PHE A 27 0.538 -3.175 -5.778 1.00 0.00 O ATOM 416 CB PHE A 27 1.967 -5.435 -7.198 1.00 0.00 C ATOM 417 CG PHE A 27 0.851 -4.704 -7.905 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.031 -3.379 -8.318 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.365 -5.352 -8.144 1.00 0.00 C ATOM 420 CE1 PHE A 27 -0.006 -2.702 -8.970 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.404 -4.678 -8.797 1.00 0.00 C ATOM 422 CZ PHE A 27 -1.224 -3.351 -9.209 1.00 0.00 C ATOM 0 H PHE A 27 2.974 -6.499 -5.139 1.00 0.00 H new ATOM 0 HA PHE A 27 3.107 -3.820 -6.357 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.793 -5.609 -7.888 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.618 -6.412 -6.864 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.970 -2.879 -8.134 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.503 -6.374 -7.824 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.133 -1.679 -9.289 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.342 -5.180 -8.983 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.025 -2.828 -9.711 1.00 0.00 H new ATOM 432 N TYR A 28 1.055 -4.398 -4.020 1.00 0.00 N ATOM 433 CA TYR A 28 -0.081 -3.858 -3.218 1.00 0.00 C ATOM 434 C TYR A 28 0.457 -2.949 -2.114 1.00 0.00 C ATOM 435 O TYR A 28 -0.288 -2.312 -1.399 1.00 0.00 O ATOM 436 CB TYR A 28 -0.821 -5.030 -2.569 1.00 0.00 C ATOM 437 CG TYR A 28 -1.532 -5.842 -3.622 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.587 -5.394 -4.949 1.00 0.00 C ATOM 439 CD2 TYR A 28 -2.143 -7.049 -3.268 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.252 -6.153 -5.916 1.00 0.00 C ATOM 441 CE2 TYR A 28 -2.808 -7.809 -4.234 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.865 -7.360 -5.559 1.00 0.00 C ATOM 443 OH TYR A 28 -3.519 -8.110 -6.514 1.00 0.00 O ATOM 0 H TYR A 28 1.633 -5.084 -3.534 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.751 -3.292 -3.865 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.116 -5.660 -2.028 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.540 -4.657 -1.840 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.115 -4.462 -5.224 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -2.101 -7.395 -2.246 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.293 -5.808 -6.939 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.278 -8.742 -3.959 1.00 0.00 H new ATOM 0 HH TYR A 28 -3.010 -8.928 -6.693 1.00 0.00 H new ATOM 453 N PHE A 29 1.745 -2.906 -1.963 1.00 0.00 N ATOM 454 CA PHE A 29 2.348 -2.065 -0.897 1.00 0.00 C ATOM 455 C PHE A 29 3.259 -1.019 -1.532 1.00 0.00 C ATOM 456 O PHE A 29 3.248 0.140 -1.172 1.00 0.00 O ATOM 457 CB PHE A 29 3.149 -2.981 0.019 1.00 0.00 C ATOM 458 CG PHE A 29 2.182 -3.737 0.896 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.705 -3.164 2.083 1.00 0.00 C ATOM 460 CD2 PHE A 29 1.745 -5.009 0.510 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.792 -3.864 2.877 1.00 0.00 C ATOM 462 CE2 PHE A 29 0.833 -5.711 1.307 1.00 0.00 C ATOM 463 CZ PHE A 29 0.355 -5.138 2.491 1.00 0.00 C ATOM 0 H PHE A 29 2.413 -3.421 -2.536 1.00 0.00 H new ATOM 0 HA PHE A 29 1.578 -1.547 -0.325 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.750 -3.674 -0.569 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.839 -2.399 0.629 1.00 0.00 H new ATOM 0 HD1 PHE A 29 2.042 -2.183 2.384 1.00 0.00 H new ATOM 0 HD2 PHE A 29 2.112 -5.450 -0.405 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.423 -3.422 3.790 1.00 0.00 H new ATOM 0 HE2 PHE A 29 0.499 -6.694 1.009 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.350 -5.677 3.106 1.00 0.00 H new ATOM 473 N ASN A 30 4.041 -1.431 -2.479 1.00 0.00 N ATOM 474 CA ASN A 30 4.958 -0.488 -3.175 1.00 0.00 C ATOM 475 C ASN A 30 4.134 0.539 -3.955 1.00 0.00 C ATOM 476 O ASN A 30 4.611 1.603 -4.297 1.00 0.00 O ATOM 477 CB ASN A 30 5.826 -1.268 -4.162 1.00 0.00 C ATOM 478 CG ASN A 30 7.291 -0.866 -3.992 1.00 0.00 C ATOM 479 OD1 ASN A 30 7.617 0.304 -3.998 1.00 0.00 O ATOM 480 ND2 ASN A 30 8.197 -1.795 -3.843 1.00 0.00 N ATOM 0 H ASN A 30 4.088 -2.395 -2.809 1.00 0.00 H new ATOM 0 HA ASN A 30 5.585 0.017 -2.440 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.711 -2.339 -3.994 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.501 -1.069 -5.183 1.00 0.00 H new ATOM 0 HD21 ASN A 30 9.178 -1.538 -3.732 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.924 -2.778 -3.838 1.00 0.00 H new ATOM 487 N ALA A 31 2.902 0.222 -4.253 1.00 0.00 N ATOM 488 CA ALA A 31 2.050 1.171 -5.024 1.00 0.00 C ATOM 489 C ALA A 31 1.393 2.173 -4.069 1.00 0.00 C ATOM 490 O ALA A 31 0.697 3.077 -4.485 1.00 0.00 O ATOM 491 CB ALA A 31 0.964 0.388 -5.769 1.00 0.00 C ATOM 0 H ALA A 31 2.449 -0.655 -3.995 1.00 0.00 H new ATOM 0 HA ALA A 31 2.669 1.711 -5.740 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.339 1.080 -6.334 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.431 -0.321 -6.453 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.348 -0.153 -5.051 1.00 0.00 H new ATOM 497 N ILE A 32 1.611 2.016 -2.795 1.00 0.00 N ATOM 498 CA ILE A 32 1.006 2.951 -1.805 1.00 0.00 C ATOM 499 C ILE A 32 1.588 4.353 -1.995 1.00 0.00 C ATOM 500 O ILE A 32 0.880 5.297 -2.287 1.00 0.00 O ATOM 501 CB ILE A 32 1.333 2.462 -0.395 1.00 0.00 C ATOM 502 CG1 ILE A 32 0.690 1.093 -0.157 1.00 0.00 C ATOM 503 CG2 ILE A 32 0.792 3.462 0.629 1.00 0.00 C ATOM 504 CD1 ILE A 32 0.815 0.732 1.321 1.00 0.00 C ATOM 0 H ILE A 32 2.186 1.276 -2.393 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.074 2.985 -1.950 1.00 0.00 H new ATOM 0 HB ILE A 32 2.414 2.375 -0.287 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.359 1.114 -0.451 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.178 0.336 -0.771 1.00 0.00 H new ATOM 0 HG21 ILE A 32 1.025 3.114 1.635 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.254 4.436 0.466 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.289 3.550 0.516 1.00 0.00 H new ATOM 0 HD11 ILE A 32 0.359 -0.242 1.497 1.00 0.00 H new ATOM 0 HD12 ILE A 32 1.868 0.695 1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 32 0.307 1.485 1.924 1.00 0.00 H new ATOM 516 N ASN A 33 2.874 4.500 -1.822 1.00 0.00 N ATOM 517 CA ASN A 33 3.502 5.843 -1.984 1.00 0.00 C ATOM 518 C ASN A 33 3.381 6.300 -3.440 1.00 0.00 C ATOM 519 O ASN A 33 3.666 7.434 -3.770 1.00 0.00 O ATOM 520 CB ASN A 33 4.982 5.773 -1.589 1.00 0.00 C ATOM 521 CG ASN A 33 5.584 4.443 -2.051 1.00 0.00 C ATOM 522 OD1 ASN A 33 5.986 3.633 -1.240 1.00 0.00 O ATOM 523 ND2 ASN A 33 5.664 4.180 -3.327 1.00 0.00 N ATOM 0 H ASN A 33 3.517 3.748 -1.575 1.00 0.00 H new ATOM 0 HA ASN A 33 2.989 6.557 -1.339 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.527 6.604 -2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.084 5.872 -0.508 1.00 0.00 H new ATOM 0 HD21 ASN A 33 6.063 3.296 -3.641 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.327 4.859 -4.010 1.00 0.00 H new ATOM 530 N LYS A 34 2.957 5.429 -4.313 1.00 0.00 N ATOM 531 CA LYS A 34 2.815 5.816 -5.746 1.00 0.00 C ATOM 532 C LYS A 34 1.379 6.278 -6.008 1.00 0.00 C ATOM 533 O LYS A 34 1.101 6.950 -6.981 1.00 0.00 O ATOM 534 CB LYS A 34 3.132 4.611 -6.631 1.00 0.00 C ATOM 535 CG LYS A 34 4.591 4.677 -7.086 1.00 0.00 C ATOM 536 CD LYS A 34 4.767 5.835 -8.068 1.00 0.00 C ATOM 537 CE LYS A 34 6.150 5.750 -8.718 1.00 0.00 C ATOM 538 NZ LYS A 34 7.202 5.834 -7.665 1.00 0.00 N ATOM 0 H LYS A 34 2.702 4.465 -4.097 1.00 0.00 H new ATOM 0 HA LYS A 34 3.506 6.627 -5.975 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.954 3.687 -6.081 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.471 4.600 -7.497 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.246 4.814 -6.225 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.878 3.738 -7.559 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.991 5.798 -8.833 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.656 6.786 -7.548 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.247 4.815 -9.270 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.275 6.559 -9.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.130 5.981 -8.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 6.994 6.630 -7.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.217 4.949 -7.118 1.00 0.00 H new ATOM 552 N ALA A 35 0.467 5.918 -5.147 1.00 0.00 N ATOM 553 CA ALA A 35 -0.952 6.330 -5.341 1.00 0.00 C ATOM 554 C ALA A 35 -1.034 7.852 -5.475 1.00 0.00 C ATOM 555 O ALA A 35 -0.044 8.520 -5.698 1.00 0.00 O ATOM 556 CB ALA A 35 -1.785 5.878 -4.138 1.00 0.00 C ATOM 0 H ALA A 35 0.644 5.355 -4.315 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.340 5.867 -6.248 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.823 6.179 -4.280 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.732 4.793 -4.045 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -1.394 6.339 -3.231 1.00 0.00 H new ATOM 562 N LYS A 36 -2.208 8.407 -5.341 1.00 0.00 N ATOM 563 CA LYS A 36 -2.351 9.885 -5.463 1.00 0.00 C ATOM 564 C LYS A 36 -2.857 10.465 -4.142 1.00 0.00 C ATOM 565 O LYS A 36 -2.178 11.234 -3.491 1.00 0.00 O ATOM 566 CB LYS A 36 -3.349 10.213 -6.573 1.00 0.00 C ATOM 567 CG LYS A 36 -3.062 11.612 -7.118 1.00 0.00 C ATOM 568 CD LYS A 36 -3.675 11.753 -8.510 1.00 0.00 C ATOM 569 CE LYS A 36 -2.561 11.745 -9.558 1.00 0.00 C ATOM 570 NZ LYS A 36 -2.467 10.390 -10.170 1.00 0.00 N ATOM 0 H LYS A 36 -3.073 7.901 -5.152 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.381 10.320 -5.703 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.274 9.477 -7.373 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -4.367 10.163 -6.188 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.476 12.366 -6.449 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -1.986 11.782 -7.164 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -4.372 10.936 -8.697 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -4.245 12.680 -8.576 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -2.765 12.490 -10.327 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -1.611 12.015 -9.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.710 10.383 -10.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -2.254 9.690 -9.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -3.372 10.150 -10.623 1.00 0.00 H new ATOM 584 N THR A 37 -4.046 10.106 -3.739 1.00 0.00 N ATOM 585 CA THR A 37 -4.590 10.644 -2.461 1.00 0.00 C ATOM 586 C THR A 37 -4.882 9.487 -1.505 1.00 0.00 C ATOM 587 O THR A 37 -4.702 8.335 -1.842 1.00 0.00 O ATOM 588 CB THR A 37 -5.883 11.415 -2.737 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.740 10.627 -3.552 1.00 0.00 O ATOM 590 CG2 THR A 37 -5.554 12.724 -3.455 1.00 0.00 C ATOM 0 H THR A 37 -4.662 9.465 -4.239 1.00 0.00 H new ATOM 0 HA THR A 37 -3.858 11.314 -2.010 1.00 0.00 H new ATOM 0 HB THR A 37 -6.383 11.636 -1.794 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.569 11.120 -3.728 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.475 13.273 -3.651 1.00 0.00 H new ATOM 0 HG22 THR A 37 -4.898 13.328 -2.828 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.054 12.506 -4.398 1.00 0.00 H new ATOM 598 N VAL A 38 -5.334 9.784 -0.317 1.00 0.00 N ATOM 599 CA VAL A 38 -5.641 8.695 0.654 1.00 0.00 C ATOM 600 C VAL A 38 -6.750 7.819 0.088 1.00 0.00 C ATOM 601 O VAL A 38 -6.686 6.610 0.143 1.00 0.00 O ATOM 602 CB VAL A 38 -6.084 9.299 1.988 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.515 8.179 2.938 1.00 0.00 C ATOM 604 CG2 VAL A 38 -4.916 10.070 2.607 1.00 0.00 C ATOM 0 H VAL A 38 -5.504 10.731 0.023 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.749 8.091 0.820 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.922 9.976 1.821 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.831 8.609 3.888 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.344 7.627 2.497 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.677 7.502 3.107 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.228 10.502 3.558 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.080 9.391 2.774 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.607 10.867 1.931 1.00 0.00 H new ATOM 614 N GLU A 39 -7.759 8.411 -0.473 1.00 0.00 N ATOM 615 CA GLU A 39 -8.853 7.591 -1.055 1.00 0.00 C ATOM 616 C GLU A 39 -8.242 6.651 -2.094 1.00 0.00 C ATOM 617 O GLU A 39 -8.755 5.583 -2.361 1.00 0.00 O ATOM 618 CB GLU A 39 -9.890 8.502 -1.719 1.00 0.00 C ATOM 619 CG GLU A 39 -11.203 8.435 -0.937 1.00 0.00 C ATOM 620 CD GLU A 39 -12.291 7.822 -1.820 1.00 0.00 C ATOM 621 OE1 GLU A 39 -12.935 8.569 -2.538 1.00 0.00 O ATOM 622 OE2 GLU A 39 -12.464 6.615 -1.761 1.00 0.00 O ATOM 0 H GLU A 39 -7.876 9.421 -0.555 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.350 7.016 -0.274 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.523 9.528 -1.747 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.053 8.193 -2.752 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.072 7.837 -0.035 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -11.499 9.434 -0.617 1.00 0.00 H new ATOM 629 N GLU A 40 -7.132 7.039 -2.666 1.00 0.00 N ATOM 630 CA GLU A 40 -6.465 6.167 -3.669 1.00 0.00 C ATOM 631 C GLU A 40 -5.662 5.101 -2.930 1.00 0.00 C ATOM 632 O GLU A 40 -5.553 3.973 -3.369 1.00 0.00 O ATOM 633 CB GLU A 40 -5.536 7.006 -4.544 1.00 0.00 C ATOM 634 CG GLU A 40 -5.840 6.729 -6.017 1.00 0.00 C ATOM 635 CD GLU A 40 -7.122 7.462 -6.416 1.00 0.00 C ATOM 636 OE1 GLU A 40 -7.448 8.441 -5.764 1.00 0.00 O ATOM 637 OE2 GLU A 40 -7.757 7.033 -7.365 1.00 0.00 O ATOM 0 H GLU A 40 -6.660 7.924 -2.479 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.211 5.692 -4.306 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.671 8.065 -4.326 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.496 6.766 -4.324 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -5.009 7.060 -6.640 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -5.954 5.658 -6.181 1.00 0.00 H new ATOM 644 N VAL A 41 -5.116 5.445 -1.796 1.00 0.00 N ATOM 645 CA VAL A 41 -4.343 4.444 -1.015 1.00 0.00 C ATOM 646 C VAL A 41 -5.310 3.356 -0.557 1.00 0.00 C ATOM 647 O VAL A 41 -5.218 2.214 -0.961 1.00 0.00 O ATOM 648 CB VAL A 41 -3.718 5.118 0.207 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.715 4.162 0.857 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.998 6.397 -0.226 1.00 0.00 C ATOM 0 H VAL A 41 -5.173 6.374 -1.379 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.549 4.016 -1.627 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.500 5.368 0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.268 4.641 1.728 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.228 3.251 1.166 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.933 3.912 0.140 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.553 6.877 0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.215 6.149 -0.943 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.712 7.078 -0.689 1.00 0.00 H new ATOM 660 N ASN A 42 -6.252 3.714 0.274 1.00 0.00 N ATOM 661 CA ASN A 42 -7.247 2.716 0.750 1.00 0.00 C ATOM 662 C ASN A 42 -7.936 2.090 -0.462 1.00 0.00 C ATOM 663 O ASN A 42 -8.316 0.936 -0.449 1.00 0.00 O ATOM 664 CB ASN A 42 -8.290 3.417 1.628 1.00 0.00 C ATOM 665 CG ASN A 42 -7.697 3.681 3.014 1.00 0.00 C ATOM 666 OD1 ASN A 42 -7.588 2.780 3.821 1.00 0.00 O ATOM 667 ND2 ASN A 42 -7.308 4.887 3.325 1.00 0.00 N ATOM 0 H ASN A 42 -6.374 4.657 0.643 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.749 1.941 1.333 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.597 4.356 1.167 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -9.183 2.798 1.715 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.912 5.073 4.246 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -7.400 5.643 2.647 1.00 0.00 H new ATOM 674 N ALA A 43 -8.092 2.843 -1.518 1.00 0.00 N ATOM 675 CA ALA A 43 -8.747 2.289 -2.734 1.00 0.00 C ATOM 676 C ALA A 43 -7.937 1.089 -3.224 1.00 0.00 C ATOM 677 O ALA A 43 -8.482 0.070 -3.600 1.00 0.00 O ATOM 678 CB ALA A 43 -8.791 3.361 -3.824 1.00 0.00 C ATOM 0 H ALA A 43 -7.794 3.816 -1.589 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.765 1.977 -2.500 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.271 2.955 -4.715 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.358 4.221 -3.466 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.776 3.673 -4.069 1.00 0.00 H new ATOM 684 N LEU A 44 -6.638 1.202 -3.217 1.00 0.00 N ATOM 685 CA LEU A 44 -5.790 0.066 -3.677 1.00 0.00 C ATOM 686 C LEU A 44 -6.229 -1.227 -2.982 1.00 0.00 C ATOM 687 O LEU A 44 -6.521 -2.217 -3.623 1.00 0.00 O ATOM 688 CB LEU A 44 -4.331 0.357 -3.334 1.00 0.00 C ATOM 689 CG LEU A 44 -3.618 0.874 -4.579 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.382 1.672 -4.163 1.00 0.00 C ATOM 691 CD2 LEU A 44 -3.193 -0.309 -5.452 1.00 0.00 C ATOM 0 H LEU A 44 -6.127 2.031 -2.913 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.899 -0.053 -4.755 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.273 1.095 -2.534 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.843 -0.547 -2.970 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.293 1.517 -5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -1.872 2.042 -5.052 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.685 2.515 -3.542 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.707 1.029 -3.598 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -2.683 0.060 -6.342 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.518 -0.953 -4.888 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.074 -0.878 -5.748 1.00 0.00 H new ATOM 703 N LYS A 45 -6.271 -1.232 -1.676 1.00 0.00 N ATOM 704 CA LYS A 45 -6.683 -2.468 -0.951 1.00 0.00 C ATOM 705 C LYS A 45 -7.984 -3.004 -1.549 1.00 0.00 C ATOM 706 O LYS A 45 -8.202 -4.196 -1.614 1.00 0.00 O ATOM 707 CB LYS A 45 -6.893 -2.147 0.531 1.00 0.00 C ATOM 708 CG LYS A 45 -6.821 -3.437 1.353 1.00 0.00 C ATOM 709 CD LYS A 45 -5.530 -4.189 1.015 1.00 0.00 C ATOM 710 CE LYS A 45 -5.170 -5.134 2.165 1.00 0.00 C ATOM 711 NZ LYS A 45 -6.091 -6.306 2.148 1.00 0.00 N ATOM 0 H LYS A 45 -6.039 -0.436 -1.082 1.00 0.00 H new ATOM 0 HA LYS A 45 -5.903 -3.222 -1.050 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -6.133 -1.444 0.872 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -7.860 -1.666 0.675 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.850 -3.204 2.417 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.686 -4.065 1.140 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -5.658 -4.755 0.092 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -4.719 -3.481 0.845 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.137 -5.468 2.067 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -5.247 -4.611 3.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.599 -7.139 2.529 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -6.926 -6.100 2.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.391 -6.498 1.171 1.00 0.00 H new ATOM 725 N ASN A 46 -8.851 -2.133 -1.984 1.00 0.00 N ATOM 726 CA ASN A 46 -10.138 -2.595 -2.575 1.00 0.00 C ATOM 727 C ASN A 46 -9.862 -3.314 -3.896 1.00 0.00 C ATOM 728 O ASN A 46 -10.342 -4.404 -4.132 1.00 0.00 O ATOM 729 CB ASN A 46 -11.045 -1.390 -2.822 1.00 0.00 C ATOM 730 CG ASN A 46 -11.059 -0.506 -1.574 1.00 0.00 C ATOM 731 OD1 ASN A 46 -10.513 -0.870 -0.552 1.00 0.00 O ATOM 732 ND2 ASN A 46 -11.664 0.648 -1.614 1.00 0.00 N ATOM 0 H ASN A 46 -8.724 -1.121 -1.956 1.00 0.00 H new ATOM 0 HA ASN A 46 -10.631 -3.282 -1.887 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.688 -0.821 -3.681 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -12.056 -1.723 -3.058 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.679 1.245 -0.787 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -12.123 0.954 -2.472 1.00 0.00 H new ATOM 739 N GLU A 47 -9.081 -2.721 -4.758 1.00 0.00 N ATOM 740 CA GLU A 47 -8.770 -3.386 -6.051 1.00 0.00 C ATOM 741 C GLU A 47 -7.782 -4.528 -5.804 1.00 0.00 C ATOM 742 O GLU A 47 -7.397 -5.236 -6.712 1.00 0.00 O ATOM 743 CB GLU A 47 -8.153 -2.374 -7.020 1.00 0.00 C ATOM 744 CG GLU A 47 -8.793 -2.531 -8.400 1.00 0.00 C ATOM 745 CD GLU A 47 -9.291 -1.172 -8.890 1.00 0.00 C ATOM 746 OE1 GLU A 47 -9.743 -0.395 -8.064 1.00 0.00 O ATOM 747 OE2 GLU A 47 -9.212 -0.929 -10.082 1.00 0.00 O ATOM 0 H GLU A 47 -8.647 -1.808 -4.622 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.688 -3.782 -6.486 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.306 -1.360 -6.650 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -7.076 -2.529 -7.087 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -8.068 -2.940 -9.104 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -9.622 -3.237 -8.350 1.00 0.00 H new ATOM 754 N ILE A 48 -7.374 -4.718 -4.576 1.00 0.00 N ATOM 755 CA ILE A 48 -6.422 -5.817 -4.268 1.00 0.00 C ATOM 756 C ILE A 48 -7.220 -7.093 -3.994 1.00 0.00 C ATOM 757 O ILE A 48 -6.992 -8.118 -4.605 1.00 0.00 O ATOM 758 CB ILE A 48 -5.584 -5.432 -3.046 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.452 -4.510 -3.500 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.992 -6.685 -2.392 1.00 0.00 C ATOM 761 CD1 ILE A 48 -3.846 -3.805 -2.289 1.00 0.00 C ATOM 0 H ILE A 48 -7.662 -4.157 -3.774 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.750 -5.988 -5.109 1.00 0.00 H new ATOM 0 HB ILE A 48 -6.216 -4.924 -2.317 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.686 -5.087 -4.018 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -4.831 -3.774 -4.209 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -4.398 -6.397 -1.524 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.799 -7.346 -2.076 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.357 -7.204 -3.110 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.040 -3.149 -2.616 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -4.614 -3.215 -1.789 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -3.451 -4.548 -1.596 1.00 0.00 H new ATOM 773 N LEU A 49 -8.165 -7.041 -3.096 1.00 0.00 N ATOM 774 CA LEU A 49 -8.973 -8.260 -2.820 1.00 0.00 C ATOM 775 C LEU A 49 -9.812 -8.575 -4.060 1.00 0.00 C ATOM 776 O LEU A 49 -10.284 -9.680 -4.239 1.00 0.00 O ATOM 777 CB LEU A 49 -9.890 -8.026 -1.620 1.00 0.00 C ATOM 778 CG LEU A 49 -10.645 -6.709 -1.792 1.00 0.00 C ATOM 779 CD1 LEU A 49 -12.149 -6.988 -1.797 1.00 0.00 C ATOM 780 CD2 LEU A 49 -10.301 -5.773 -0.631 1.00 0.00 C ATOM 0 H LEU A 49 -8.410 -6.217 -2.547 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.312 -9.096 -2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -10.596 -8.851 -1.525 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -9.303 -8.002 -0.702 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.358 -6.240 -2.733 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -12.692 -6.051 -1.919 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -12.392 -7.659 -2.621 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -12.436 -7.453 -0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -10.838 -4.832 -0.751 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -10.591 -6.239 0.311 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -9.228 -5.580 -0.625 1.00 0.00 H new ATOM 792 N LYS A 50 -9.987 -7.610 -4.925 1.00 0.00 N ATOM 793 CA LYS A 50 -10.778 -7.849 -6.163 1.00 0.00 C ATOM 794 C LYS A 50 -9.831 -8.332 -7.260 1.00 0.00 C ATOM 795 O LYS A 50 -10.135 -9.241 -8.007 1.00 0.00 O ATOM 796 CB LYS A 50 -11.449 -6.545 -6.600 1.00 0.00 C ATOM 797 CG LYS A 50 -12.968 -6.700 -6.529 1.00 0.00 C ATOM 798 CD LYS A 50 -13.629 -5.333 -6.712 1.00 0.00 C ATOM 799 CE LYS A 50 -14.881 -5.250 -5.837 1.00 0.00 C ATOM 800 NZ LYS A 50 -14.577 -4.459 -4.610 1.00 0.00 N ATOM 0 H LYS A 50 -9.614 -6.666 -4.825 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.546 -8.600 -5.978 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.127 -5.726 -5.958 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.146 -6.291 -7.616 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.311 -7.388 -7.302 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.256 -7.130 -5.570 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.931 -4.541 -6.442 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.893 -5.182 -7.759 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -15.695 -4.783 -6.391 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.214 -6.251 -5.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -15.428 -4.402 -4.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -13.813 -4.923 -4.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -14.279 -3.500 -4.880 1.00 0.00 H new ATOM 814 N ALA A 51 -8.675 -7.738 -7.343 1.00 0.00 N ATOM 815 CA ALA A 51 -7.683 -8.161 -8.368 1.00 0.00 C ATOM 816 C ALA A 51 -6.810 -9.264 -7.765 1.00 0.00 C ATOM 817 O ALA A 51 -5.769 -9.609 -8.289 1.00 0.00 O ATOM 818 CB ALA A 51 -6.810 -6.965 -8.751 1.00 0.00 C ATOM 0 H ALA A 51 -8.373 -6.972 -6.741 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.191 -8.531 -9.259 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.082 -7.272 -9.502 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.438 -6.172 -9.157 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.287 -6.598 -7.868 1.00 0.00 H new ATOM 824 N HIS A 52 -7.232 -9.809 -6.658 1.00 0.00 N ATOM 825 CA HIS A 52 -6.450 -10.883 -5.995 1.00 0.00 C ATOM 826 C HIS A 52 -7.346 -11.536 -4.934 1.00 0.00 C ATOM 827 O HIS A 52 -8.373 -11.000 -4.569 1.00 0.00 O ATOM 828 CB HIS A 52 -5.183 -10.256 -5.369 1.00 0.00 C ATOM 829 CG HIS A 52 -5.013 -10.665 -3.928 1.00 0.00 C ATOM 830 ND1 HIS A 52 -5.494 -9.894 -2.883 1.00 0.00 N ATOM 831 CD2 HIS A 52 -4.405 -11.749 -3.345 1.00 0.00 C ATOM 832 CE1 HIS A 52 -5.170 -10.517 -1.736 1.00 0.00 C ATOM 833 NE2 HIS A 52 -4.505 -11.653 -1.960 1.00 0.00 N ATOM 0 H HIS A 52 -8.096 -9.551 -6.181 1.00 0.00 H new ATOM 0 HA HIS A 52 -6.133 -11.649 -6.703 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -4.306 -10.561 -5.940 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -5.244 -9.170 -5.434 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -3.922 -12.554 -3.880 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -5.418 -10.144 -0.753 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -4.147 -12.309 -1.266 1.00 0.00 H new ATOM 841 N ALA A 53 -6.973 -12.688 -4.448 1.00 0.00 N ATOM 842 CA ALA A 53 -7.811 -13.373 -3.420 1.00 0.00 C ATOM 843 C ALA A 53 -8.994 -14.058 -4.107 1.00 0.00 C ATOM 844 O ALA A 53 -8.847 -14.438 -5.257 1.00 0.00 O ATOM 845 CB ALA A 53 -8.334 -12.347 -2.410 1.00 0.00 C ATOM 846 OXT ALA A 53 -10.027 -14.191 -3.472 1.00 0.00 O ATOM 0 H ALA A 53 -6.124 -13.186 -4.717 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.208 -14.116 -2.898 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.945 -12.852 -1.662 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -7.493 -11.857 -1.921 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.937 -11.601 -2.928 1.00 0.00 H new