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= -2.07! K(o=-2.1!,f=-0.17) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=0.000619 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 TYR OH : rot -54:sc= -2.64! USER MOD Single : A 30 ASN : amide:sc= -3.74! C(o=-3.7!,f=-5.9!) USER MOD Single : A 33 ASN : amide:sc= -3.48! C(o=-3.5!,f=-5.8!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 THR OG1 : rot 180:sc= -1.76! USER MOD Single : A 42 ASN : amide:sc= -2.69! C(o=-2.7!,f=-12!) USER MOD Single : A 45 LYS NZ :NH3+ 168:sc= -4.04! (180deg=-4.32!) USER MOD Single : A 46 ASN : amide:sc= -0.0316 X(o=-0.032,f=-0.24) USER MOD Single : A 50 LYS NZ :NH3+ 164:sc= 0.0568 (180deg=0.00592) USER MOD Single : A 52 HIS : no HE2:sc= -8.57! C(o=-8.6!,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 0.704 9.783 2.997 1.00 0.00 N ATOM 150 CA ASN A 9 -0.049 10.087 4.248 1.00 0.00 C ATOM 151 C ASN A 9 -0.512 8.771 4.874 1.00 0.00 C ATOM 152 O ASN A 9 0.039 8.312 5.854 1.00 0.00 O ATOM 153 CB ASN A 9 -1.272 10.971 3.949 1.00 0.00 C ATOM 154 CG ASN A 9 -1.202 11.517 2.519 1.00 0.00 C ATOM 155 OD1 ASN A 9 -0.473 12.450 2.248 1.00 0.00 O ATOM 156 ND2 ASN A 9 -1.932 10.966 1.589 1.00 0.00 N ATOM 0 HA ASN A 9 0.604 10.626 4.935 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -2.187 10.393 4.080 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.313 11.797 4.659 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.891 11.319 0.633 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.544 10.183 1.818 1.00 0.00 H new ATOM 163 N ALA A 10 -1.518 8.155 4.313 1.00 0.00 N ATOM 164 CA ALA A 10 -2.009 6.862 4.873 1.00 0.00 C ATOM 165 C ALA A 10 -1.139 5.699 4.376 1.00 0.00 C ATOM 166 O ALA A 10 -1.609 4.589 4.231 1.00 0.00 O ATOM 167 CB ALA A 10 -3.455 6.634 4.431 1.00 0.00 C ATOM 0 H ALA A 10 -2.021 8.491 3.492 1.00 0.00 H new ATOM 0 HA ALA A 10 -1.954 6.906 5.961 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.816 5.690 4.839 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.080 7.449 4.796 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.502 6.600 3.343 1.00 0.00 H new ATOM 173 N LYS A 11 0.118 5.934 4.105 1.00 0.00 N ATOM 174 CA LYS A 11 0.986 4.828 3.615 1.00 0.00 C ATOM 175 C LYS A 11 1.115 3.749 4.694 1.00 0.00 C ATOM 176 O LYS A 11 1.059 2.570 4.411 1.00 0.00 O ATOM 177 CB LYS A 11 2.375 5.381 3.284 1.00 0.00 C ATOM 178 CG LYS A 11 2.917 4.686 2.033 1.00 0.00 C ATOM 179 CD LYS A 11 4.347 4.205 2.291 1.00 0.00 C ATOM 180 CE LYS A 11 4.978 3.743 0.977 1.00 0.00 C ATOM 181 NZ LYS A 11 6.436 4.052 0.987 1.00 0.00 N ATOM 0 H LYS A 11 0.577 6.840 4.202 1.00 0.00 H new ATOM 0 HA LYS A 11 0.540 4.391 2.721 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.320 6.457 3.120 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.051 5.221 4.124 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.281 3.841 1.770 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.901 5.373 1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.939 5.010 2.727 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.342 3.387 3.011 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.824 2.672 0.845 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.496 4.241 0.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 6.864 3.737 0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.573 5.077 1.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.890 3.557 1.781 1.00 0.00 H new ATOM 195 N GLU A 12 1.298 4.137 5.925 1.00 0.00 N ATOM 196 CA GLU A 12 1.446 3.121 7.006 1.00 0.00 C ATOM 197 C GLU A 12 0.104 2.880 7.700 1.00 0.00 C ATOM 198 O GLU A 12 -0.131 1.827 8.260 1.00 0.00 O ATOM 199 CB GLU A 12 2.466 3.617 8.032 1.00 0.00 C ATOM 200 CG GLU A 12 2.771 2.500 9.030 1.00 0.00 C ATOM 201 CD GLU A 12 2.675 3.047 10.454 1.00 0.00 C ATOM 202 OE1 GLU A 12 2.906 4.232 10.630 1.00 0.00 O ATOM 203 OE2 GLU A 12 2.371 2.273 11.347 1.00 0.00 O ATOM 0 H GLU A 12 1.351 5.109 6.229 1.00 0.00 H new ATOM 0 HA GLU A 12 1.788 2.185 6.565 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.381 3.929 7.529 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.076 4.490 8.555 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.068 1.677 8.897 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.769 2.099 8.850 1.00 0.00 H new ATOM 210 N ASP A 13 -0.778 3.840 7.685 1.00 0.00 N ATOM 211 CA ASP A 13 -2.092 3.649 8.363 1.00 0.00 C ATOM 212 C ASP A 13 -2.900 2.557 7.651 1.00 0.00 C ATOM 213 O ASP A 13 -3.314 1.588 8.255 1.00 0.00 O ATOM 214 CB ASP A 13 -2.878 4.962 8.342 1.00 0.00 C ATOM 215 CG ASP A 13 -3.720 5.070 9.616 1.00 0.00 C ATOM 216 OD1 ASP A 13 -3.594 4.199 10.462 1.00 0.00 O ATOM 217 OD2 ASP A 13 -4.475 6.021 9.724 1.00 0.00 O ATOM 0 H ASP A 13 -0.647 4.746 7.235 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.916 3.346 9.395 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -2.194 5.807 8.272 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.522 5.000 7.463 1.00 0.00 H new ATOM 222 N ALA A 14 -3.136 2.711 6.377 1.00 0.00 N ATOM 223 CA ALA A 14 -3.926 1.685 5.636 1.00 0.00 C ATOM 224 C ALA A 14 -3.115 0.396 5.503 1.00 0.00 C ATOM 225 O ALA A 14 -3.611 -0.683 5.741 1.00 0.00 O ATOM 226 CB ALA A 14 -4.256 2.212 4.241 1.00 0.00 C ATOM 0 H ALA A 14 -2.817 3.502 5.817 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.845 1.479 6.185 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.833 1.465 3.697 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.839 3.129 4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.331 2.419 3.702 1.00 0.00 H new ATOM 232 N ILE A 15 -1.874 0.506 5.116 1.00 0.00 N ATOM 233 CA ILE A 15 -1.014 -0.703 4.954 1.00 0.00 C ATOM 234 C ILE A 15 -0.949 -1.470 6.278 1.00 0.00 C ATOM 235 O ILE A 15 -0.776 -2.673 6.312 1.00 0.00 O ATOM 236 CB ILE A 15 0.396 -0.245 4.576 1.00 0.00 C ATOM 237 CG1 ILE A 15 0.384 0.324 3.157 1.00 0.00 C ATOM 238 CG2 ILE A 15 1.372 -1.422 4.642 1.00 0.00 C ATOM 239 CD1 ILE A 15 1.801 0.746 2.777 1.00 0.00 C ATOM 0 H ILE A 15 -1.413 1.391 4.903 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.427 -1.351 4.181 1.00 0.00 H new ATOM 0 HB ILE A 15 0.718 0.523 5.280 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.013 -0.423 2.455 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.291 1.178 3.100 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.371 -1.082 4.371 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.388 -1.825 5.655 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.052 -2.199 3.948 1.00 0.00 H new ATOM 0 HD11 ILE A 15 1.801 1.153 1.766 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.153 1.506 3.474 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.462 -0.120 2.819 1.00 0.00 H new ATOM 251 N ALA A 16 -1.067 -0.770 7.366 1.00 0.00 N ATOM 252 CA ALA A 16 -0.991 -1.423 8.712 1.00 0.00 C ATOM 253 C ALA A 16 -2.117 -2.448 8.898 1.00 0.00 C ATOM 254 O ALA A 16 -2.156 -3.162 9.882 1.00 0.00 O ATOM 255 CB ALA A 16 -1.110 -0.348 9.794 1.00 0.00 C ATOM 0 H ALA A 16 -1.215 0.239 7.388 1.00 0.00 H new ATOM 0 HA ALA A 16 -0.036 -1.944 8.790 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.056 -0.814 10.778 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.295 0.368 9.686 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.064 0.169 9.690 1.00 0.00 H new ATOM 261 N GLU A 17 -3.035 -2.525 7.980 1.00 0.00 N ATOM 262 CA GLU A 17 -4.156 -3.494 8.122 1.00 0.00 C ATOM 263 C GLU A 17 -3.948 -4.680 7.171 1.00 0.00 C ATOM 264 O GLU A 17 -4.479 -5.753 7.382 1.00 0.00 O ATOM 265 CB GLU A 17 -5.468 -2.776 7.789 1.00 0.00 C ATOM 266 CG GLU A 17 -6.558 -3.796 7.446 1.00 0.00 C ATOM 267 CD GLU A 17 -7.830 -3.062 7.018 1.00 0.00 C ATOM 268 OE1 GLU A 17 -7.714 -1.942 6.548 1.00 0.00 O ATOM 269 OE2 GLU A 17 -8.898 -3.632 7.166 1.00 0.00 O ATOM 0 H GLU A 17 -3.059 -1.957 7.133 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.191 -3.874 9.143 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.783 -2.168 8.637 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.317 -2.098 6.949 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.217 -4.452 6.645 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.764 -4.428 8.310 1.00 0.00 H new ATOM 276 N LEU A 18 -3.185 -4.503 6.127 1.00 0.00 N ATOM 277 CA LEU A 18 -2.959 -5.629 5.176 1.00 0.00 C ATOM 278 C LEU A 18 -1.957 -6.616 5.783 1.00 0.00 C ATOM 279 O LEU A 18 -2.061 -7.814 5.602 1.00 0.00 O ATOM 280 CB LEU A 18 -2.401 -5.089 3.856 1.00 0.00 C ATOM 281 CG LEU A 18 -3.387 -5.372 2.722 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.800 -4.988 3.162 1.00 0.00 C ATOM 283 CD2 LEU A 18 -2.990 -4.551 1.493 1.00 0.00 C ATOM 0 H LEU A 18 -2.710 -3.631 5.892 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.906 -6.135 4.988 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.224 -4.017 3.937 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.440 -5.555 3.639 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.365 -6.433 2.475 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.501 -5.191 2.352 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.080 -5.572 4.039 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.828 -3.927 3.409 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.690 -4.749 0.681 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -3.013 -3.490 1.741 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.983 -4.828 1.180 1.00 0.00 H new ATOM 295 N LYS A 19 -0.986 -6.120 6.500 1.00 0.00 N ATOM 296 CA LYS A 19 0.027 -7.022 7.118 1.00 0.00 C ATOM 297 C LYS A 19 -0.676 -8.148 7.880 1.00 0.00 C ATOM 298 O LYS A 19 -0.203 -9.267 7.924 1.00 0.00 O ATOM 299 CB LYS A 19 0.903 -6.221 8.084 1.00 0.00 C ATOM 300 CG LYS A 19 2.375 -6.553 7.834 1.00 0.00 C ATOM 301 CD LYS A 19 3.227 -5.300 8.050 1.00 0.00 C ATOM 302 CE LYS A 19 3.274 -4.484 6.754 1.00 0.00 C ATOM 303 NZ LYS A 19 4.467 -3.591 6.773 1.00 0.00 N ATOM 0 H LYS A 19 -0.850 -5.126 6.685 1.00 0.00 H new ATOM 0 HA LYS A 19 0.649 -7.453 6.334 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.732 -5.153 7.947 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.636 -6.457 9.114 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.699 -7.346 8.508 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.507 -6.924 6.818 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.809 -4.698 8.856 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.236 -5.581 8.352 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.319 -5.151 5.893 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.365 -3.892 6.651 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.500 -3.037 5.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.405 -2.946 7.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.330 -4.166 6.852 1.00 0.00 H new ATOM 317 N LYS A 20 -1.796 -7.865 8.485 1.00 0.00 N ATOM 318 CA LYS A 20 -2.519 -8.924 9.246 1.00 0.00 C ATOM 319 C LYS A 20 -3.517 -9.632 8.326 1.00 0.00 C ATOM 320 O LYS A 20 -3.924 -10.748 8.582 1.00 0.00 O ATOM 321 CB LYS A 20 -3.267 -8.292 10.420 1.00 0.00 C ATOM 322 CG LYS A 20 -2.594 -8.702 11.732 1.00 0.00 C ATOM 323 CD LYS A 20 -3.381 -9.844 12.375 1.00 0.00 C ATOM 324 CE LYS A 20 -4.555 -9.270 13.171 1.00 0.00 C ATOM 325 NZ LYS A 20 -5.074 -10.309 14.106 1.00 0.00 N ATOM 0 H LYS A 20 -2.242 -6.948 8.486 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.798 -9.650 9.623 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -3.268 -7.206 10.323 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.309 -8.613 10.417 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.567 -9.015 11.544 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.548 -7.851 12.411 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -3.747 -10.525 11.607 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.731 -10.423 13.031 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.235 -8.390 13.729 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.345 -8.947 12.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.872 -9.921 14.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.394 -11.136 13.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.318 -10.596 14.760 1.00 0.00 H new ATOM 339 N ALA A 21 -3.913 -8.998 7.257 1.00 0.00 N ATOM 340 CA ALA A 21 -4.879 -9.646 6.327 1.00 0.00 C ATOM 341 C ALA A 21 -4.229 -10.884 5.711 1.00 0.00 C ATOM 342 O ALA A 21 -4.894 -11.833 5.348 1.00 0.00 O ATOM 343 CB ALA A 21 -5.259 -8.663 5.219 1.00 0.00 C ATOM 0 H ALA A 21 -3.610 -8.062 6.988 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.776 -9.937 6.874 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.966 -9.137 4.538 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.718 -7.778 5.660 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.365 -8.372 4.668 1.00 0.00 H new ATOM 349 N GLY A 22 -2.931 -10.879 5.592 1.00 0.00 N ATOM 350 CA GLY A 22 -2.232 -12.055 5.001 1.00 0.00 C ATOM 351 C GLY A 22 -1.554 -11.646 3.693 1.00 0.00 C ATOM 352 O GLY A 22 -0.690 -12.337 3.191 1.00 0.00 O ATOM 0 H GLY A 22 -2.323 -10.112 5.878 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.491 -12.440 5.701 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.944 -12.859 4.817 1.00 0.00 H new ATOM 356 N ILE A 23 -1.940 -10.532 3.132 1.00 0.00 N ATOM 357 CA ILE A 23 -1.315 -10.088 1.853 1.00 0.00 C ATOM 358 C ILE A 23 -0.016 -9.336 2.145 1.00 0.00 C ATOM 359 O ILE A 23 -0.022 -8.275 2.735 1.00 0.00 O ATOM 360 CB ILE A 23 -2.271 -9.154 1.111 1.00 0.00 C ATOM 361 CG1 ILE A 23 -3.568 -9.893 0.786 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.616 -8.684 -0.189 1.00 0.00 C ATOM 363 CD1 ILE A 23 -4.520 -8.940 0.065 1.00 0.00 C ATOM 0 H ILE A 23 -2.659 -9.911 3.503 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.103 -10.964 1.240 1.00 0.00 H new ATOM 0 HB ILE A 23 -2.495 -8.294 1.742 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.360 -10.761 0.160 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -4.029 -10.264 1.702 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -2.297 -8.018 -0.719 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.693 -8.152 0.040 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.391 -9.547 -0.816 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.448 -9.461 -0.170 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -4.736 -8.086 0.707 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.056 -8.591 -0.858 1.00 0.00 H new ATOM 375 N THR A 24 1.098 -9.870 1.727 1.00 0.00 N ATOM 376 CA THR A 24 2.393 -9.174 1.971 1.00 0.00 C ATOM 377 C THR A 24 3.034 -8.813 0.629 1.00 0.00 C ATOM 378 O THR A 24 4.106 -8.244 0.575 1.00 0.00 O ATOM 379 CB THR A 24 3.332 -10.094 2.756 1.00 0.00 C ATOM 380 OG1 THR A 24 2.831 -11.423 2.721 1.00 0.00 O ATOM 381 CG2 THR A 24 3.421 -9.618 4.204 1.00 0.00 C ATOM 0 H THR A 24 1.168 -10.757 1.228 1.00 0.00 H new ATOM 0 HA THR A 24 2.215 -8.266 2.547 1.00 0.00 H new ATOM 0 HB THR A 24 4.325 -10.069 2.306 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.433 -12.013 3.222 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.090 -10.273 4.762 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.807 -8.599 4.229 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.429 -9.641 4.656 1.00 0.00 H new ATOM 389 N SER A 25 2.386 -9.140 -0.458 1.00 0.00 N ATOM 390 CA SER A 25 2.959 -8.814 -1.793 1.00 0.00 C ATOM 391 C SER A 25 3.492 -7.382 -1.782 1.00 0.00 C ATOM 392 O SER A 25 3.088 -6.564 -0.979 1.00 0.00 O ATOM 393 CB SER A 25 1.873 -8.949 -2.862 1.00 0.00 C ATOM 394 OG SER A 25 1.370 -10.279 -2.853 1.00 0.00 O ATOM 0 H SER A 25 1.485 -9.618 -0.477 1.00 0.00 H new ATOM 0 HA SER A 25 3.774 -9.502 -2.017 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.067 -8.241 -2.669 1.00 0.00 H new ATOM 0 HB3 SER A 25 2.281 -8.708 -3.844 1.00 0.00 H new ATOM 0 HG SER A 25 0.673 -10.370 -3.535 1.00 0.00 H new ATOM 400 N ASP A 26 4.403 -7.072 -2.663 1.00 0.00 N ATOM 401 CA ASP A 26 4.968 -5.694 -2.697 1.00 0.00 C ATOM 402 C ASP A 26 4.374 -4.918 -3.872 1.00 0.00 C ATOM 403 O ASP A 26 4.595 -3.732 -4.016 1.00 0.00 O ATOM 404 CB ASP A 26 6.487 -5.778 -2.860 1.00 0.00 C ATOM 405 CG ASP A 26 6.824 -6.272 -4.268 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.802 -7.474 -4.473 1.00 0.00 O ATOM 407 OD2 ASP A 26 7.099 -5.439 -5.116 1.00 0.00 O ATOM 0 H ASP A 26 4.780 -7.713 -3.361 1.00 0.00 H new ATOM 0 HA ASP A 26 4.723 -5.179 -1.768 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.936 -4.800 -2.689 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.906 -6.455 -2.116 1.00 0.00 H new ATOM 412 N PHE A 27 3.622 -5.568 -4.716 1.00 0.00 N ATOM 413 CA PHE A 27 3.025 -4.851 -5.877 1.00 0.00 C ATOM 414 C PHE A 27 1.776 -4.092 -5.423 1.00 0.00 C ATOM 415 O PHE A 27 1.114 -3.440 -6.207 1.00 0.00 O ATOM 416 CB PHE A 27 2.663 -5.864 -6.973 1.00 0.00 C ATOM 417 CG PHE A 27 1.678 -5.251 -7.943 1.00 0.00 C ATOM 418 CD1 PHE A 27 2.126 -4.389 -8.952 1.00 0.00 C ATOM 419 CD2 PHE A 27 0.314 -5.545 -7.828 1.00 0.00 C ATOM 420 CE1 PHE A 27 1.209 -3.822 -9.846 1.00 0.00 C ATOM 421 CE2 PHE A 27 -0.603 -4.977 -8.721 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.155 -4.117 -9.730 1.00 0.00 C ATOM 0 H PHE A 27 3.396 -6.561 -4.653 1.00 0.00 H new ATOM 0 HA PHE A 27 3.745 -4.138 -6.278 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.563 -6.174 -7.504 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.233 -6.759 -6.524 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.178 -4.162 -9.041 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.031 -6.210 -7.050 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.554 -3.158 -10.625 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.655 -5.203 -8.631 1.00 0.00 H new ATOM 0 HZ PHE A 27 -0.862 -3.680 -10.420 1.00 0.00 H new ATOM 432 N TYR A 28 1.457 -4.159 -4.165 1.00 0.00 N ATOM 433 CA TYR A 28 0.264 -3.428 -3.661 1.00 0.00 C ATOM 434 C TYR A 28 0.730 -2.392 -2.646 1.00 0.00 C ATOM 435 O TYR A 28 0.399 -1.227 -2.729 1.00 0.00 O ATOM 436 CB TYR A 28 -0.695 -4.411 -2.992 1.00 0.00 C ATOM 437 CG TYR A 28 -1.365 -5.254 -4.048 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.850 -4.652 -5.214 1.00 0.00 C ATOM 439 CD2 TYR A 28 -1.499 -6.635 -3.862 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.469 -5.429 -6.196 1.00 0.00 C ATOM 441 CE2 TYR A 28 -2.120 -7.415 -4.845 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.605 -6.811 -6.014 1.00 0.00 C ATOM 443 OH TYR A 28 -3.214 -7.576 -6.986 1.00 0.00 O ATOM 0 H TYR A 28 1.971 -4.689 -3.461 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.254 -2.938 -4.486 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.152 -5.047 -2.293 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.444 -3.869 -2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.746 -3.586 -5.355 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.124 -7.098 -2.961 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.843 -4.964 -7.096 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.225 -8.480 -4.703 1.00 0.00 H new ATOM 0 HH TYR A 28 -4.098 -7.205 -7.188 1.00 0.00 H new ATOM 453 N PHE A 29 1.515 -2.812 -1.696 1.00 0.00 N ATOM 454 CA PHE A 29 2.028 -1.859 -0.679 1.00 0.00 C ATOM 455 C PHE A 29 2.965 -0.868 -1.366 1.00 0.00 C ATOM 456 O PHE A 29 2.968 0.309 -1.063 1.00 0.00 O ATOM 457 CB PHE A 29 2.798 -2.629 0.396 1.00 0.00 C ATOM 458 CG PHE A 29 1.886 -3.044 1.540 1.00 0.00 C ATOM 459 CD1 PHE A 29 0.573 -2.548 1.647 1.00 0.00 C ATOM 460 CD2 PHE A 29 2.368 -3.938 2.507 1.00 0.00 C ATOM 461 CE1 PHE A 29 -0.241 -2.947 2.714 1.00 0.00 C ATOM 462 CE2 PHE A 29 1.550 -4.334 3.571 1.00 0.00 C ATOM 463 CZ PHE A 29 0.246 -3.838 3.674 1.00 0.00 C ATOM 0 H PHE A 29 1.824 -3.777 -1.581 1.00 0.00 H new ATOM 0 HA PHE A 29 1.199 -1.326 -0.214 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.256 -3.514 -0.046 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.608 -2.009 0.781 1.00 0.00 H new ATOM 0 HD1 PHE A 29 0.194 -1.860 0.906 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.374 -4.322 2.430 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -1.248 -2.565 2.795 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.926 -5.023 4.313 1.00 0.00 H new ATOM 0 HZ PHE A 29 -0.385 -4.144 4.496 1.00 0.00 H new ATOM 473 N ASN A 30 3.756 -1.329 -2.297 1.00 0.00 N ATOM 474 CA ASN A 30 4.677 -0.400 -3.003 1.00 0.00 C ATOM 475 C ASN A 30 3.855 0.527 -3.892 1.00 0.00 C ATOM 476 O ASN A 30 4.186 1.680 -4.080 1.00 0.00 O ATOM 477 CB ASN A 30 5.648 -1.196 -3.874 1.00 0.00 C ATOM 478 CG ASN A 30 6.487 -2.121 -2.990 1.00 0.00 C ATOM 479 OD1 ASN A 30 6.214 -2.271 -1.815 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.505 -2.752 -3.509 1.00 0.00 N ATOM 0 H ASN A 30 3.803 -2.303 -2.596 1.00 0.00 H new ATOM 0 HA ASN A 30 5.241 0.180 -2.272 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.097 -1.781 -4.610 1.00 0.00 H new ATOM 0 HB3 ASN A 30 6.297 -0.517 -4.427 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.071 -3.371 -2.929 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.734 -2.626 -4.495 1.00 0.00 H new ATOM 487 N ALA A 31 2.783 0.028 -4.442 1.00 0.00 N ATOM 488 CA ALA A 31 1.938 0.876 -5.322 1.00 0.00 C ATOM 489 C ALA A 31 1.057 1.784 -4.462 1.00 0.00 C ATOM 490 O ALA A 31 0.491 2.748 -4.939 1.00 0.00 O ATOM 491 CB ALA A 31 1.054 -0.017 -6.196 1.00 0.00 C ATOM 0 H ALA A 31 2.457 -0.931 -4.319 1.00 0.00 H new ATOM 0 HA ALA A 31 2.576 1.488 -5.959 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.434 0.605 -6.842 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.683 -0.663 -6.809 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.415 -0.630 -5.560 1.00 0.00 H new ATOM 497 N ILE A 32 0.936 1.485 -3.197 1.00 0.00 N ATOM 498 CA ILE A 32 0.091 2.331 -2.308 1.00 0.00 C ATOM 499 C ILE A 32 0.537 3.794 -2.440 1.00 0.00 C ATOM 500 O ILE A 32 -0.242 4.706 -2.251 1.00 0.00 O ATOM 501 CB ILE A 32 0.228 1.838 -0.854 1.00 0.00 C ATOM 502 CG1 ILE A 32 -0.863 0.803 -0.572 1.00 0.00 C ATOM 503 CG2 ILE A 32 0.077 3.001 0.134 1.00 0.00 C ATOM 504 CD1 ILE A 32 -2.240 1.441 -0.767 1.00 0.00 C ATOM 0 H ILE A 32 1.386 0.691 -2.741 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.958 2.259 -2.597 1.00 0.00 H new ATOM 0 HB ILE A 32 1.217 1.397 -0.728 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.749 -0.051 -1.240 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.767 0.427 0.446 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.177 2.628 1.153 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.851 3.744 -0.058 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.905 3.458 0.010 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.015 0.702 -0.566 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -2.352 2.281 -0.081 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.335 1.796 -1.793 1.00 0.00 H new ATOM 516 N ASN A 33 1.780 4.027 -2.767 1.00 0.00 N ATOM 517 CA ASN A 33 2.255 5.433 -2.911 1.00 0.00 C ATOM 518 C ASN A 33 1.838 5.976 -4.284 1.00 0.00 C ATOM 519 O ASN A 33 1.555 7.147 -4.438 1.00 0.00 O ATOM 520 CB ASN A 33 3.783 5.486 -2.764 1.00 0.00 C ATOM 521 CG ASN A 33 4.457 5.116 -4.089 1.00 0.00 C ATOM 522 OD1 ASN A 33 4.511 3.960 -4.456 1.00 0.00 O ATOM 523 ND2 ASN A 33 4.976 6.060 -4.828 1.00 0.00 N ATOM 0 H ASN A 33 2.483 3.309 -2.940 1.00 0.00 H new ATOM 0 HA ASN A 33 1.806 6.048 -2.131 1.00 0.00 H new ATOM 0 HB2 ASN A 33 4.091 6.486 -2.458 1.00 0.00 H new ATOM 0 HB3 ASN A 33 4.104 4.799 -1.981 1.00 0.00 H new ATOM 0 HD21 ASN A 33 5.426 5.826 -5.713 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.931 7.031 -4.520 1.00 0.00 H new ATOM 530 N LYS A 34 1.800 5.133 -5.281 1.00 0.00 N ATOM 531 CA LYS A 34 1.402 5.601 -6.639 1.00 0.00 C ATOM 532 C LYS A 34 0.040 6.292 -6.560 1.00 0.00 C ATOM 533 O LYS A 34 -0.273 7.161 -7.350 1.00 0.00 O ATOM 534 CB LYS A 34 1.310 4.402 -7.587 1.00 0.00 C ATOM 535 CG LYS A 34 2.636 4.226 -8.329 1.00 0.00 C ATOM 536 CD LYS A 34 3.632 3.491 -7.429 1.00 0.00 C ATOM 537 CE LYS A 34 5.043 4.018 -7.694 1.00 0.00 C ATOM 538 NZ LYS A 34 5.755 3.090 -8.616 1.00 0.00 N ATOM 0 H LYS A 34 2.027 4.141 -5.213 1.00 0.00 H new ATOM 0 HA LYS A 34 2.147 6.304 -7.013 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.075 3.499 -7.024 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.500 4.552 -8.301 1.00 0.00 H new ATOM 0 HG2 LYS A 34 2.478 3.664 -9.249 1.00 0.00 H new ATOM 0 HG3 LYS A 34 3.037 5.199 -8.615 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.368 3.637 -6.381 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.590 2.419 -7.622 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.994 5.015 -8.131 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.591 4.108 -6.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.715 3.448 -8.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 5.813 2.147 -8.182 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 5.235 3.026 -9.514 1.00 0.00 H new ATOM 552 N ALA A 35 -0.774 5.911 -5.614 1.00 0.00 N ATOM 553 CA ALA A 35 -2.115 6.545 -5.486 1.00 0.00 C ATOM 554 C ALA A 35 -1.977 8.062 -5.623 1.00 0.00 C ATOM 555 O ALA A 35 -0.888 8.599 -5.613 1.00 0.00 O ATOM 556 CB ALA A 35 -2.711 6.208 -4.116 1.00 0.00 C ATOM 0 H ALA A 35 -0.568 5.188 -4.925 1.00 0.00 H new ATOM 0 HA ALA A 35 -2.771 6.168 -6.270 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.693 6.672 -4.022 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.810 5.127 -4.018 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -2.055 6.585 -3.331 1.00 0.00 H new ATOM 562 N LYS A 36 -3.074 8.756 -5.750 1.00 0.00 N ATOM 563 CA LYS A 36 -3.006 10.238 -5.887 1.00 0.00 C ATOM 564 C LYS A 36 -3.287 10.889 -4.530 1.00 0.00 C ATOM 565 O LYS A 36 -2.577 11.776 -4.099 1.00 0.00 O ATOM 566 CB LYS A 36 -4.050 10.702 -6.905 1.00 0.00 C ATOM 567 CG LYS A 36 -4.164 9.663 -8.022 1.00 0.00 C ATOM 568 CD LYS A 36 -5.115 10.175 -9.105 1.00 0.00 C ATOM 569 CE LYS A 36 -4.565 9.805 -10.484 1.00 0.00 C ATOM 570 NZ LYS A 36 -5.309 8.629 -11.017 1.00 0.00 N ATOM 0 H LYS A 36 -4.014 8.361 -5.765 1.00 0.00 H new ATOM 0 HA LYS A 36 -2.012 10.528 -6.228 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -5.016 10.836 -6.417 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.765 11.669 -7.320 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -3.181 9.466 -8.451 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -4.531 8.719 -7.618 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -6.106 9.741 -8.969 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -5.227 11.256 -9.024 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -4.663 10.650 -11.165 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -3.502 9.575 -10.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -4.935 8.377 -11.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -5.193 7.823 -10.370 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -6.319 8.865 -11.099 1.00 0.00 H new ATOM 584 N THR A 37 -4.313 10.454 -3.851 1.00 0.00 N ATOM 585 CA THR A 37 -4.631 11.050 -2.524 1.00 0.00 C ATOM 586 C THR A 37 -4.742 9.938 -1.482 1.00 0.00 C ATOM 587 O THR A 37 -4.295 8.829 -1.694 1.00 0.00 O ATOM 588 CB THR A 37 -5.960 11.805 -2.603 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.992 10.904 -2.981 1.00 0.00 O ATOM 590 CG2 THR A 37 -5.855 12.926 -3.640 1.00 0.00 C ATOM 0 H THR A 37 -4.943 9.713 -4.158 1.00 0.00 H new ATOM 0 HA THR A 37 -3.838 11.742 -2.240 1.00 0.00 H new ATOM 0 HB THR A 37 -6.190 12.236 -1.629 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.844 11.385 -3.031 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.803 13.462 -3.694 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.064 13.617 -3.350 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.624 12.499 -4.616 1.00 0.00 H new ATOM 598 N VAL A 38 -5.337 10.225 -0.358 1.00 0.00 N ATOM 599 CA VAL A 38 -5.478 9.181 0.692 1.00 0.00 C ATOM 600 C VAL A 38 -6.490 8.136 0.232 1.00 0.00 C ATOM 601 O VAL A 38 -6.204 6.960 0.183 1.00 0.00 O ATOM 602 CB VAL A 38 -5.961 9.827 1.992 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.223 8.741 3.035 1.00 0.00 C ATOM 604 CG2 VAL A 38 -4.887 10.784 2.517 1.00 0.00 C ATOM 0 H VAL A 38 -5.731 11.136 -0.122 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.514 8.702 0.864 1.00 0.00 H new ATOM 0 HB VAL A 38 -6.881 10.380 1.801 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -6.567 9.201 3.961 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -6.986 8.057 2.664 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.302 8.189 3.224 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.231 11.244 3.443 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -3.968 10.230 2.707 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -4.697 11.560 1.775 1.00 0.00 H new ATOM 614 N GLU A 39 -7.669 8.558 -0.112 1.00 0.00 N ATOM 615 CA GLU A 39 -8.701 7.586 -0.576 1.00 0.00 C ATOM 616 C GLU A 39 -8.124 6.744 -1.714 1.00 0.00 C ATOM 617 O GLU A 39 -8.510 5.610 -1.917 1.00 0.00 O ATOM 618 CB GLU A 39 -9.930 8.347 -1.078 1.00 0.00 C ATOM 619 CG GLU A 39 -11.185 7.797 -0.400 1.00 0.00 C ATOM 620 CD GLU A 39 -12.370 8.717 -0.697 1.00 0.00 C ATOM 621 OE1 GLU A 39 -12.175 9.922 -0.693 1.00 0.00 O ATOM 622 OE2 GLU A 39 -13.452 8.202 -0.924 1.00 0.00 O ATOM 0 H GLU A 39 -7.967 9.533 -0.094 1.00 0.00 H new ATOM 0 HA GLU A 39 -8.990 6.937 0.251 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.825 9.410 -0.863 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.015 8.247 -2.160 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -11.394 6.790 -0.760 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -11.028 7.725 0.676 1.00 0.00 H new ATOM 629 N GLU A 40 -7.193 7.285 -2.451 1.00 0.00 N ATOM 630 CA GLU A 40 -6.584 6.506 -3.563 1.00 0.00 C ATOM 631 C GLU A 40 -5.558 5.548 -2.968 1.00 0.00 C ATOM 632 O GLU A 40 -5.397 4.433 -3.420 1.00 0.00 O ATOM 633 CB GLU A 40 -5.897 7.459 -4.544 1.00 0.00 C ATOM 634 CG GLU A 40 -6.836 8.621 -4.870 1.00 0.00 C ATOM 635 CD GLU A 40 -7.972 8.125 -5.767 1.00 0.00 C ATOM 636 OE1 GLU A 40 -8.478 7.046 -5.506 1.00 0.00 O ATOM 637 OE2 GLU A 40 -8.317 8.831 -6.699 1.00 0.00 O ATOM 0 H GLU A 40 -6.829 8.230 -2.331 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.352 5.948 -4.098 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -4.970 7.837 -4.112 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -5.629 6.927 -5.457 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.242 9.043 -3.951 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.285 9.418 -5.370 1.00 0.00 H new ATOM 644 N VAL A 41 -4.880 5.969 -1.938 1.00 0.00 N ATOM 645 CA VAL A 41 -3.883 5.077 -1.288 1.00 0.00 C ATOM 646 C VAL A 41 -4.635 3.899 -0.665 1.00 0.00 C ATOM 647 O VAL A 41 -4.517 2.770 -1.096 1.00 0.00 O ATOM 648 CB VAL A 41 -3.148 5.854 -0.191 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.310 4.889 0.649 1.00 0.00 C ATOM 650 CG2 VAL A 41 -2.232 6.901 -0.830 1.00 0.00 C ATOM 0 H VAL A 41 -4.974 6.894 -1.518 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.157 4.718 -2.018 1.00 0.00 H new ATOM 0 HB VAL A 41 -3.878 6.351 0.448 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.788 5.444 1.429 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.962 4.145 1.107 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.582 4.389 0.010 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.710 7.453 -0.049 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -1.504 6.405 -1.472 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.829 7.592 -1.425 1.00 0.00 H new ATOM 660 N ASN A 42 -5.418 4.169 0.341 1.00 0.00 N ATOM 661 CA ASN A 42 -6.203 3.090 1.000 1.00 0.00 C ATOM 662 C ASN A 42 -7.026 2.342 -0.050 1.00 0.00 C ATOM 663 O ASN A 42 -7.295 1.165 0.081 1.00 0.00 O ATOM 664 CB ASN A 42 -7.146 3.723 2.029 1.00 0.00 C ATOM 665 CG ASN A 42 -6.371 4.732 2.879 1.00 0.00 C ATOM 666 OD1 ASN A 42 -5.157 4.700 2.923 1.00 0.00 O ATOM 667 ND2 ASN A 42 -7.024 5.637 3.557 1.00 0.00 N ATOM 0 H ASN A 42 -5.549 5.099 0.738 1.00 0.00 H new ATOM 0 HA ASN A 42 -5.528 2.390 1.494 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -7.974 4.218 1.522 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -7.578 2.951 2.666 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.515 6.316 4.123 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.043 5.665 3.521 1.00 0.00 H new ATOM 674 N ALA A 43 -7.431 3.016 -1.090 1.00 0.00 N ATOM 675 CA ALA A 43 -8.237 2.337 -2.141 1.00 0.00 C ATOM 676 C ALA A 43 -7.378 1.283 -2.840 1.00 0.00 C ATOM 677 O ALA A 43 -7.840 0.206 -3.159 1.00 0.00 O ATOM 678 CB ALA A 43 -8.716 3.366 -3.166 1.00 0.00 C ATOM 0 H ALA A 43 -7.239 4.004 -1.257 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.100 1.857 -1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.306 2.867 -3.935 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.330 4.117 -2.668 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.854 3.849 -3.627 1.00 0.00 H new ATOM 684 N LEU A 44 -6.134 1.587 -3.090 1.00 0.00 N ATOM 685 CA LEU A 44 -5.253 0.604 -3.780 1.00 0.00 C ATOM 686 C LEU A 44 -5.108 -0.673 -2.945 1.00 0.00 C ATOM 687 O LEU A 44 -5.148 -1.768 -3.471 1.00 0.00 O ATOM 688 CB LEU A 44 -3.874 1.222 -3.996 1.00 0.00 C ATOM 689 CG LEU A 44 -3.809 1.820 -5.398 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.720 2.892 -5.447 1.00 0.00 C ATOM 691 CD2 LEU A 44 -3.486 0.713 -6.407 1.00 0.00 C ATOM 0 H LEU A 44 -5.690 2.473 -2.846 1.00 0.00 H new ATOM 0 HA LEU A 44 -5.703 0.348 -4.739 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -3.686 1.993 -3.249 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -3.099 0.465 -3.874 1.00 0.00 H new ATOM 0 HG LEU A 44 -4.770 2.271 -5.647 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.674 3.319 -6.449 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -2.951 3.678 -4.728 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -1.758 2.445 -5.199 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -3.439 1.137 -7.410 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -2.525 0.263 -6.158 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -4.264 -0.050 -6.372 1.00 0.00 H new ATOM 703 N LYS A 45 -4.924 -0.555 -1.658 1.00 0.00 N ATOM 704 CA LYS A 45 -4.761 -1.775 -0.823 1.00 0.00 C ATOM 705 C LYS A 45 -6.076 -2.565 -0.791 1.00 0.00 C ATOM 706 O LYS A 45 -6.085 -3.772 -0.917 1.00 0.00 O ATOM 707 CB LYS A 45 -4.335 -1.361 0.593 1.00 0.00 C ATOM 708 CG LYS A 45 -5.563 -1.100 1.463 1.00 0.00 C ATOM 709 CD LYS A 45 -5.102 -0.684 2.855 1.00 0.00 C ATOM 710 CE LYS A 45 -4.481 -1.892 3.559 1.00 0.00 C ATOM 711 NZ LYS A 45 -5.341 -2.292 4.710 1.00 0.00 N ATOM 0 H LYS A 45 -4.880 0.330 -1.152 1.00 0.00 H new ATOM 0 HA LYS A 45 -3.991 -2.418 -1.249 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -3.725 -2.146 1.040 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -3.717 -0.464 0.546 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -6.179 -0.317 1.020 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -6.180 -1.996 1.522 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -4.375 0.125 2.784 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -5.945 -0.305 3.433 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -4.381 -2.722 2.860 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -3.478 -1.647 3.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.038 -3.222 5.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -5.253 -1.588 5.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.332 -2.345 4.401 1.00 0.00 H new ATOM 725 N ASN A 46 -7.184 -1.896 -0.630 1.00 0.00 N ATOM 726 CA ASN A 46 -8.486 -2.620 -0.601 1.00 0.00 C ATOM 727 C ASN A 46 -8.778 -3.158 -2.000 1.00 0.00 C ATOM 728 O ASN A 46 -9.540 -4.088 -2.177 1.00 0.00 O ATOM 729 CB ASN A 46 -9.601 -1.662 -0.181 1.00 0.00 C ATOM 730 CG ASN A 46 -9.690 -1.615 1.345 1.00 0.00 C ATOM 731 OD1 ASN A 46 -9.836 -2.635 1.989 1.00 0.00 O ATOM 732 ND2 ASN A 46 -9.607 -0.466 1.955 1.00 0.00 N ATOM 0 H ASN A 46 -7.245 -0.884 -0.518 1.00 0.00 H new ATOM 0 HA ASN A 46 -8.435 -3.442 0.113 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -9.405 -0.665 -0.575 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -10.552 -1.989 -0.601 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -9.665 -0.423 2.972 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -9.484 0.390 1.415 1.00 0.00 H new ATOM 739 N GLU A 47 -8.167 -2.580 -2.995 1.00 0.00 N ATOM 740 CA GLU A 47 -8.393 -3.052 -4.386 1.00 0.00 C ATOM 741 C GLU A 47 -7.679 -4.383 -4.577 1.00 0.00 C ATOM 742 O GLU A 47 -7.909 -5.082 -5.538 1.00 0.00 O ATOM 743 CB GLU A 47 -7.838 -2.021 -5.370 1.00 0.00 C ATOM 744 CG GLU A 47 -8.746 -1.941 -6.597 1.00 0.00 C ATOM 745 CD GLU A 47 -8.050 -2.598 -7.790 1.00 0.00 C ATOM 746 OE1 GLU A 47 -6.831 -2.655 -7.780 1.00 0.00 O ATOM 747 OE2 GLU A 47 -8.746 -3.033 -8.692 1.00 0.00 O ATOM 0 H GLU A 47 -7.519 -1.798 -2.903 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.460 -3.179 -4.567 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -7.772 -1.045 -4.890 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.827 -2.298 -5.671 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -9.693 -2.441 -6.395 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -8.977 -0.900 -6.825 1.00 0.00 H new ATOM 754 N ILE A 48 -6.825 -4.745 -3.661 1.00 0.00 N ATOM 755 CA ILE A 48 -6.109 -6.044 -3.778 1.00 0.00 C ATOM 756 C ILE A 48 -7.129 -7.170 -3.656 1.00 0.00 C ATOM 757 O ILE A 48 -7.076 -8.159 -4.360 1.00 0.00 O ATOM 758 CB ILE A 48 -5.094 -6.167 -2.643 1.00 0.00 C ATOM 759 CG1 ILE A 48 -4.165 -4.953 -2.645 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.274 -7.439 -2.834 1.00 0.00 C ATOM 761 CD1 ILE A 48 -3.178 -5.074 -1.484 1.00 0.00 C ATOM 0 H ILE A 48 -6.592 -4.195 -2.834 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.593 -6.101 -4.736 1.00 0.00 H new ATOM 0 HB ILE A 48 -5.621 -6.212 -1.690 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.627 -4.893 -3.591 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -4.746 -4.035 -2.550 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.549 -7.529 -2.025 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -4.937 -8.304 -2.825 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -3.749 -7.394 -3.788 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -2.513 -4.211 -1.481 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -3.726 -5.113 -0.543 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -2.590 -5.985 -1.600 1.00 0.00 H new ATOM 773 N LEU A 49 -8.055 -7.019 -2.756 1.00 0.00 N ATOM 774 CA LEU A 49 -9.093 -8.067 -2.557 1.00 0.00 C ATOM 775 C LEU A 49 -9.736 -8.441 -3.896 1.00 0.00 C ATOM 776 O LEU A 49 -10.188 -9.554 -4.079 1.00 0.00 O ATOM 777 CB LEU A 49 -10.170 -7.537 -1.609 1.00 0.00 C ATOM 778 CG LEU A 49 -9.987 -8.159 -0.223 1.00 0.00 C ATOM 779 CD1 LEU A 49 -8.517 -8.078 0.189 1.00 0.00 C ATOM 780 CD2 LEU A 49 -10.842 -7.396 0.793 1.00 0.00 C ATOM 0 H LEU A 49 -8.139 -6.208 -2.143 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.624 -8.954 -2.130 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -10.107 -6.451 -1.542 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -11.160 -7.776 -1.998 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.296 -9.204 -0.253 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -8.391 -8.522 1.176 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -7.906 -8.620 -0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -8.204 -7.034 0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -10.713 -7.837 1.781 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -10.531 -6.352 0.819 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -11.891 -7.455 0.503 1.00 0.00 H new ATOM 792 N LYS A 50 -9.800 -7.529 -4.834 1.00 0.00 N ATOM 793 CA LYS A 50 -10.440 -7.874 -6.139 1.00 0.00 C ATOM 794 C LYS A 50 -9.399 -7.904 -7.260 1.00 0.00 C ATOM 795 O LYS A 50 -9.650 -8.411 -8.335 1.00 0.00 O ATOM 796 CB LYS A 50 -11.516 -6.839 -6.469 1.00 0.00 C ATOM 797 CG LYS A 50 -12.109 -7.144 -7.846 1.00 0.00 C ATOM 798 CD LYS A 50 -11.297 -6.421 -8.923 1.00 0.00 C ATOM 799 CE LYS A 50 -12.190 -5.406 -9.637 1.00 0.00 C ATOM 800 NZ LYS A 50 -11.779 -4.026 -9.253 1.00 0.00 N ATOM 0 H LYS A 50 -9.443 -6.577 -4.755 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.891 -8.863 -6.056 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.299 -6.858 -5.711 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.087 -5.837 -6.459 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -12.099 -8.219 -8.028 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -13.150 -6.824 -7.884 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -10.443 -5.916 -8.472 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -10.901 -7.141 -9.639 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -12.112 -5.533 -10.717 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.234 -5.573 -9.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -12.186 -3.343 -9.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.122 -3.816 -8.294 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -10.742 -3.955 -9.273 1.00 0.00 H new ATOM 814 N ALA A 51 -8.235 -7.381 -7.019 1.00 0.00 N ATOM 815 CA ALA A 51 -7.180 -7.396 -8.070 1.00 0.00 C ATOM 816 C ALA A 51 -6.206 -8.525 -7.756 1.00 0.00 C ATOM 817 O ALA A 51 -5.075 -8.536 -8.200 1.00 0.00 O ATOM 818 CB ALA A 51 -6.440 -6.059 -8.072 1.00 0.00 C ATOM 0 H ALA A 51 -7.965 -6.942 -6.139 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.627 -7.551 -9.052 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -5.668 -6.071 -8.842 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.145 -5.253 -8.278 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.978 -5.897 -7.098 1.00 0.00 H new ATOM 824 N HIS A 52 -6.644 -9.468 -6.973 1.00 0.00 N ATOM 825 CA HIS A 52 -5.768 -10.602 -6.594 1.00 0.00 C ATOM 826 C HIS A 52 -6.511 -11.440 -5.548 1.00 0.00 C ATOM 827 O HIS A 52 -7.384 -10.945 -4.864 1.00 0.00 O ATOM 828 CB HIS A 52 -4.438 -10.032 -6.050 1.00 0.00 C ATOM 829 CG HIS A 52 -4.183 -10.451 -4.628 1.00 0.00 C ATOM 830 ND1 HIS A 52 -3.056 -11.167 -4.263 1.00 0.00 N ATOM 831 CD2 HIS A 52 -4.884 -10.235 -3.471 1.00 0.00 C ATOM 832 CE1 HIS A 52 -3.109 -11.352 -2.933 1.00 0.00 C ATOM 833 NE2 HIS A 52 -4.204 -10.806 -2.399 1.00 0.00 N ATOM 0 H HIS A 52 -7.583 -9.499 -6.576 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.533 -11.243 -7.444 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.615 -10.369 -6.680 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.459 -8.944 -6.109 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -2.320 -11.494 -4.889 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -5.821 -9.703 -3.401 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -2.357 -11.879 -2.365 1.00 0.00 H new ATOM 841 N ALA A 53 -6.188 -12.700 -5.432 1.00 0.00 N ATOM 842 CA ALA A 53 -6.890 -13.568 -4.442 1.00 0.00 C ATOM 843 C ALA A 53 -8.239 -14.004 -5.020 1.00 0.00 C ATOM 844 O ALA A 53 -8.238 -14.613 -6.076 1.00 0.00 O ATOM 845 CB ALA A 53 -7.124 -12.795 -3.141 1.00 0.00 C ATOM 846 OXT ALA A 53 -9.248 -13.720 -4.397 1.00 0.00 O ATOM 0 H ALA A 53 -5.467 -13.167 -5.981 1.00 0.00 H new ATOM 0 HA ALA A 53 -6.275 -14.443 -4.233 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -7.637 -13.436 -2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.166 -12.481 -2.727 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -7.736 -11.916 -3.345 1.00 0.00 H new