USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=9 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= -4.35! C(o=-4.4!,f=-6.2!) USER MOD Single : A 11 LYS NZ :NH3+ -157:sc= -0.152 (180deg=-0.694) 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 105:sc= -4.55! USER MOD Single : A 30 ASN : amide:sc= -0.0242 X(o=-0.024,f=0) USER MOD Single : A 33 ASN : amide:sc= -1.94! C(o=-1.9!,f=-5.3!) USER MOD Single : A 34 LYS NZ :NH3+ 142:sc= -0.133 (180deg=-0.823) USER MOD Single : A 36 LYS NZ :NH3+ -148:sc= -0.059 (180deg=-0.661) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.898 K(o=-0.9,f=-3.2!) USER MOD Single : A 45 LYS NZ :NH3+ 148:sc= -0.756 (180deg=-1.54) USER MOD Single : A 46 ASN : amide:sc= -1.52 K(o=-1.5,f=-7.4!) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 HIS :FLIP no HE2:sc= -6.75! C(o=-8.3!,f=-6.7!) USER MOD ----------------------------------------------------------------- ATOM 149 N ASN A 9 0.368 9.552 3.853 1.00 0.00 N ATOM 150 CA ASN A 9 -0.314 9.501 5.174 1.00 0.00 C ATOM 151 C ASN A 9 -0.949 8.124 5.338 1.00 0.00 C ATOM 152 O ASN A 9 -0.832 7.491 6.369 1.00 0.00 O ATOM 153 CB ASN A 9 -1.401 10.577 5.229 1.00 0.00 C ATOM 154 CG ASN A 9 -2.404 10.339 4.100 1.00 0.00 C ATOM 155 OD1 ASN A 9 -3.393 9.657 4.283 1.00 0.00 O ATOM 156 ND2 ASN A 9 -2.189 10.873 2.930 1.00 0.00 N ATOM 0 HA ASN A 9 0.404 9.679 5.974 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.908 10.549 6.193 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.955 11.567 5.132 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.851 10.718 2.169 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -1.359 11.446 2.775 1.00 0.00 H new ATOM 163 N ALA A 10 -1.614 7.652 4.321 1.00 0.00 N ATOM 164 CA ALA A 10 -2.249 6.311 4.402 1.00 0.00 C ATOM 165 C ALA A 10 -1.190 5.235 4.150 1.00 0.00 C ATOM 166 O ALA A 10 -1.479 4.055 4.158 1.00 0.00 O ATOM 167 CB ALA A 10 -3.347 6.201 3.343 1.00 0.00 C ATOM 0 H ALA A 10 -1.745 8.140 3.435 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.685 6.173 5.392 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.813 5.217 3.403 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.100 6.970 3.518 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.912 6.337 2.353 1.00 0.00 H new ATOM 173 N LYS A 11 0.037 5.626 3.918 1.00 0.00 N ATOM 174 CA LYS A 11 1.096 4.611 3.661 1.00 0.00 C ATOM 175 C LYS A 11 1.074 3.557 4.772 1.00 0.00 C ATOM 176 O LYS A 11 0.414 2.545 4.662 1.00 0.00 O ATOM 177 CB LYS A 11 2.466 5.293 3.621 1.00 0.00 C ATOM 178 CG LYS A 11 2.936 5.397 2.167 1.00 0.00 C ATOM 179 CD LYS A 11 4.236 4.607 1.991 1.00 0.00 C ATOM 180 CE LYS A 11 3.979 3.379 1.112 1.00 0.00 C ATOM 181 NZ LYS A 11 5.269 2.683 0.845 1.00 0.00 N ATOM 0 H LYS A 11 0.347 6.597 3.896 1.00 0.00 H new ATOM 0 HA LYS A 11 0.910 4.128 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 11 2.404 6.285 4.067 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.186 4.723 4.208 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.169 5.009 1.497 1.00 0.00 H new ATOM 0 HG3 LYS A 11 3.094 6.442 1.899 1.00 0.00 H new ATOM 0 HD2 LYS A 11 4.998 5.239 1.535 1.00 0.00 H new ATOM 0 HD3 LYS A 11 4.619 4.297 2.963 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.284 2.702 1.608 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.515 3.681 0.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.185 2.116 -0.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 6.025 3.387 0.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.499 2.059 1.645 1.00 0.00 H new ATOM 195 N GLU A 12 1.791 3.781 5.840 1.00 0.00 N ATOM 196 CA GLU A 12 1.805 2.779 6.944 1.00 0.00 C ATOM 197 C GLU A 12 0.425 2.712 7.605 1.00 0.00 C ATOM 198 O GLU A 12 0.147 1.831 8.395 1.00 0.00 O ATOM 199 CB GLU A 12 2.848 3.176 7.989 1.00 0.00 C ATOM 200 CG GLU A 12 3.272 1.935 8.777 1.00 0.00 C ATOM 201 CD GLU A 12 4.623 2.190 9.448 1.00 0.00 C ATOM 202 OE1 GLU A 12 5.396 2.964 8.905 1.00 0.00 O ATOM 203 OE2 GLU A 12 4.863 1.607 10.492 1.00 0.00 O ATOM 0 H GLU A 12 2.365 4.610 5.995 1.00 0.00 H new ATOM 0 HA GLU A 12 2.056 1.802 6.532 1.00 0.00 H new ATOM 0 HB2 GLU A 12 3.714 3.626 7.503 1.00 0.00 H new ATOM 0 HB3 GLU A 12 2.436 3.926 8.664 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.520 1.695 9.529 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.342 1.075 8.111 1.00 0.00 H new ATOM 210 N ASP A 13 -0.444 3.632 7.289 1.00 0.00 N ATOM 211 CA ASP A 13 -1.803 3.614 7.900 1.00 0.00 C ATOM 212 C ASP A 13 -2.589 2.420 7.349 1.00 0.00 C ATOM 213 O ASP A 13 -2.820 1.445 8.034 1.00 0.00 O ATOM 214 CB ASP A 13 -2.536 4.912 7.553 1.00 0.00 C ATOM 215 CG ASP A 13 -3.081 5.552 8.831 1.00 0.00 C ATOM 216 OD1 ASP A 13 -3.935 4.946 9.457 1.00 0.00 O ATOM 217 OD2 ASP A 13 -2.635 6.639 9.163 1.00 0.00 O ATOM 0 H ASP A 13 -0.272 4.395 6.634 1.00 0.00 H new ATOM 0 HA ASP A 13 -1.716 3.526 8.983 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -1.858 5.601 7.050 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -3.352 4.706 6.861 1.00 0.00 H new ATOM 222 N ALA A 14 -2.997 2.494 6.112 1.00 0.00 N ATOM 223 CA ALA A 14 -3.766 1.371 5.504 1.00 0.00 C ATOM 224 C ALA A 14 -2.891 0.121 5.434 1.00 0.00 C ATOM 225 O ALA A 14 -3.361 -0.984 5.598 1.00 0.00 O ATOM 226 CB ALA A 14 -4.181 1.759 4.090 1.00 0.00 C ATOM 0 H ALA A 14 -2.830 3.288 5.493 1.00 0.00 H new ATOM 0 HA ALA A 14 -4.646 1.167 6.114 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -4.744 0.942 3.639 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.804 2.653 4.126 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -3.292 1.960 3.492 1.00 0.00 H new ATOM 232 N ILE A 15 -1.623 0.291 5.185 1.00 0.00 N ATOM 233 CA ILE A 15 -0.702 -0.879 5.099 1.00 0.00 C ATOM 234 C ILE A 15 -0.689 -1.613 6.437 1.00 0.00 C ATOM 235 O ILE A 15 -0.443 -2.801 6.513 1.00 0.00 O ATOM 236 CB ILE A 15 0.707 -0.372 4.815 1.00 0.00 C ATOM 237 CG1 ILE A 15 0.780 0.155 3.386 1.00 0.00 C ATOM 238 CG2 ILE A 15 1.706 -1.516 4.996 1.00 0.00 C ATOM 239 CD1 ILE A 15 2.213 0.586 3.087 1.00 0.00 C ATOM 0 H ILE A 15 -1.180 1.198 5.036 1.00 0.00 H new ATOM 0 HA ILE A 15 -1.035 -1.551 4.308 1.00 0.00 H new ATOM 0 HB ILE A 15 0.952 0.433 5.508 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.465 -0.617 2.684 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.100 0.997 3.260 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.714 -1.154 4.793 1.00 0.00 H new ATOM 0 HG22 ILE A 15 1.653 -1.887 6.020 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.464 -2.323 4.305 1.00 0.00 H new ATOM 0 HD11 ILE A 15 2.274 0.964 2.067 1.00 0.00 H new ATOM 0 HD12 ILE A 15 2.510 1.371 3.783 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.881 -0.269 3.198 1.00 0.00 H new ATOM 251 N ALA A 16 -0.928 -0.895 7.491 1.00 0.00 N ATOM 252 CA ALA A 16 -0.909 -1.511 8.852 1.00 0.00 C ATOM 253 C ALA A 16 -2.060 -2.510 9.016 1.00 0.00 C ATOM 254 O ALA A 16 -2.176 -3.169 10.030 1.00 0.00 O ATOM 255 CB ALA A 16 -1.049 -0.407 9.905 1.00 0.00 C ATOM 0 H ALA A 16 -1.138 0.103 7.474 1.00 0.00 H new ATOM 0 HA ALA A 16 0.034 -2.042 8.981 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.036 -0.850 10.901 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.220 0.295 9.809 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.991 0.121 9.755 1.00 0.00 H new ATOM 261 N GLU A 17 -2.913 -2.628 8.040 1.00 0.00 N ATOM 262 CA GLU A 17 -4.051 -3.579 8.159 1.00 0.00 C ATOM 263 C GLU A 17 -3.923 -4.680 7.100 1.00 0.00 C ATOM 264 O GLU A 17 -4.722 -5.593 7.048 1.00 0.00 O ATOM 265 CB GLU A 17 -5.362 -2.810 7.958 1.00 0.00 C ATOM 266 CG GLU A 17 -6.499 -3.791 7.665 1.00 0.00 C ATOM 267 CD GLU A 17 -7.841 -3.148 8.026 1.00 0.00 C ATOM 268 OE1 GLU A 17 -8.105 -2.061 7.538 1.00 0.00 O ATOM 269 OE2 GLU A 17 -8.580 -3.753 8.786 1.00 0.00 O ATOM 0 H GLU A 17 -2.872 -2.107 7.164 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.044 -4.041 9.146 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.593 -2.227 8.850 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.257 -2.104 7.134 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -6.490 -4.069 6.611 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -6.358 -4.708 8.238 1.00 0.00 H new ATOM 276 N LEU A 18 -2.932 -4.607 6.255 1.00 0.00 N ATOM 277 CA LEU A 18 -2.774 -5.658 5.209 1.00 0.00 C ATOM 278 C LEU A 18 -1.714 -6.668 5.649 1.00 0.00 C ATOM 279 O LEU A 18 -1.857 -7.859 5.451 1.00 0.00 O ATOM 280 CB LEU A 18 -2.346 -5.012 3.889 1.00 0.00 C ATOM 281 CG LEU A 18 -3.560 -4.363 3.224 1.00 0.00 C ATOM 282 CD1 LEU A 18 -4.514 -5.450 2.728 1.00 0.00 C ATOM 283 CD2 LEU A 18 -4.277 -3.482 4.245 1.00 0.00 C ATOM 0 H LEU A 18 -2.228 -3.869 6.243 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.726 -6.170 5.070 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -1.574 -4.264 4.071 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -1.913 -5.763 3.228 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.235 -3.757 2.378 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.379 -4.986 2.254 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.000 -6.083 2.005 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.844 -6.057 3.571 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.144 -3.016 3.778 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.603 -4.092 5.087 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.596 -2.708 4.600 1.00 0.00 H new ATOM 295 N LYS A 19 -0.648 -6.204 6.241 1.00 0.00 N ATOM 296 CA LYS A 19 0.423 -7.139 6.690 1.00 0.00 C ATOM 297 C LYS A 19 -0.185 -8.228 7.578 1.00 0.00 C ATOM 298 O LYS A 19 0.361 -9.305 7.712 1.00 0.00 O ATOM 299 CB LYS A 19 1.478 -6.365 7.483 1.00 0.00 C ATOM 300 CG LYS A 19 2.424 -7.354 8.171 1.00 0.00 C ATOM 301 CD LYS A 19 3.618 -6.599 8.757 1.00 0.00 C ATOM 302 CE LYS A 19 3.429 -6.439 10.266 1.00 0.00 C ATOM 303 NZ LYS A 19 3.878 -7.683 10.954 1.00 0.00 N ATOM 0 H LYS A 19 -0.472 -5.218 6.433 1.00 0.00 H new ATOM 0 HA LYS A 19 0.888 -7.600 5.819 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.040 -5.709 6.818 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.996 -5.729 8.226 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.896 -7.889 8.961 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.769 -8.101 7.456 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.541 -7.141 8.551 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.710 -5.621 8.285 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.000 -5.584 10.627 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.382 -6.242 10.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.751 -7.577 11.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.314 -8.489 10.616 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 4.883 -7.852 10.745 1.00 0.00 H new ATOM 317 N LYS A 20 -1.308 -7.958 8.187 1.00 0.00 N ATOM 318 CA LYS A 20 -1.942 -8.982 9.066 1.00 0.00 C ATOM 319 C LYS A 20 -3.036 -9.722 8.291 1.00 0.00 C ATOM 320 O LYS A 20 -3.408 -10.829 8.629 1.00 0.00 O ATOM 321 CB LYS A 20 -2.559 -8.297 10.288 1.00 0.00 C ATOM 322 CG LYS A 20 -2.047 -8.970 11.563 1.00 0.00 C ATOM 323 CD LYS A 20 -1.325 -7.937 12.429 1.00 0.00 C ATOM 324 CE LYS A 20 -1.893 -7.972 13.849 1.00 0.00 C ATOM 325 NZ LYS A 20 -1.266 -9.091 14.608 1.00 0.00 N ATOM 0 H LYS A 20 -1.813 -7.075 8.114 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.184 -9.695 9.391 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.300 -7.238 10.294 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -3.646 -8.359 10.243 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.879 -9.406 12.116 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.370 -9.786 11.310 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.256 -8.148 12.449 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.446 -6.941 12.002 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.701 -7.024 14.352 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.975 -8.102 13.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.652 -9.115 15.573 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.471 -9.992 14.131 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.237 -8.948 14.650 1.00 0.00 H new ATOM 339 N ALA A 21 -3.555 -9.122 7.255 1.00 0.00 N ATOM 340 CA ALA A 21 -4.623 -9.796 6.463 1.00 0.00 C ATOM 341 C ALA A 21 -4.033 -11.007 5.734 1.00 0.00 C ATOM 342 O ALA A 21 -4.743 -11.784 5.127 1.00 0.00 O ATOM 343 CB ALA A 21 -5.197 -8.816 5.435 1.00 0.00 C ATOM 0 H ALA A 21 -3.286 -8.196 6.923 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.416 -10.125 7.135 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.978 -9.311 4.857 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.619 -7.953 5.951 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.403 -8.486 4.765 1.00 0.00 H new ATOM 349 N GLY A 22 -2.739 -11.170 5.782 1.00 0.00 N ATOM 350 CA GLY A 22 -2.108 -12.326 5.084 1.00 0.00 C ATOM 351 C GLY A 22 -1.510 -11.850 3.759 1.00 0.00 C ATOM 352 O GLY A 22 -0.798 -12.574 3.092 1.00 0.00 O ATOM 0 H GLY A 22 -2.092 -10.553 6.274 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.331 -12.764 5.711 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -2.849 -13.105 4.903 1.00 0.00 H new ATOM 356 N ILE A 23 -1.794 -10.635 3.373 1.00 0.00 N ATOM 357 CA ILE A 23 -1.243 -10.108 2.092 1.00 0.00 C ATOM 358 C ILE A 23 0.269 -9.912 2.226 1.00 0.00 C ATOM 359 O ILE A 23 0.776 -9.616 3.290 1.00 0.00 O ATOM 360 CB ILE A 23 -1.895 -8.762 1.769 1.00 0.00 C ATOM 361 CG1 ILE A 23 -3.423 -8.889 1.875 1.00 0.00 C ATOM 362 CG2 ILE A 23 -1.500 -8.330 0.354 1.00 0.00 C ATOM 363 CD1 ILE A 23 -3.997 -9.480 0.585 1.00 0.00 C ATOM 0 H ILE A 23 -2.385 -9.984 3.891 1.00 0.00 H new ATOM 0 HA ILE A 23 -1.452 -10.819 1.293 1.00 0.00 H new ATOM 0 HB ILE A 23 -1.552 -8.011 2.480 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -3.684 -9.524 2.722 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -3.864 -7.910 2.062 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -1.964 -7.371 0.123 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.416 -8.232 0.293 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.838 -9.078 -0.363 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -5.080 -9.564 0.674 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -3.751 -8.829 -0.254 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -3.569 -10.468 0.415 1.00 0.00 H new ATOM 375 N THR A 24 0.991 -10.065 1.150 1.00 0.00 N ATOM 376 CA THR A 24 2.467 -9.881 1.208 1.00 0.00 C ATOM 377 C THR A 24 2.988 -9.519 -0.185 1.00 0.00 C ATOM 378 O THR A 24 4.157 -9.667 -0.480 1.00 0.00 O ATOM 379 CB THR A 24 3.128 -11.174 1.687 1.00 0.00 C ATOM 380 OG1 THR A 24 2.422 -12.289 1.159 1.00 0.00 O ATOM 381 CG2 THR A 24 3.094 -11.224 3.214 1.00 0.00 C ATOM 0 H THR A 24 0.621 -10.310 0.232 1.00 0.00 H new ATOM 0 HA THR A 24 2.707 -9.078 1.905 1.00 0.00 H new ATOM 0 HB THR A 24 4.162 -11.205 1.345 1.00 0.00 H new ATOM 0 HG1 THR A 24 2.846 -13.119 1.464 1.00 0.00 H new ATOM 0 HG21 THR A 24 3.565 -12.145 3.558 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.634 -10.368 3.618 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.059 -11.195 3.556 1.00 0.00 H new ATOM 389 N SER A 25 2.126 -9.042 -1.042 1.00 0.00 N ATOM 390 CA SER A 25 2.567 -8.664 -2.413 1.00 0.00 C ATOM 391 C SER A 25 3.227 -7.284 -2.373 1.00 0.00 C ATOM 392 O SER A 25 2.803 -6.403 -1.650 1.00 0.00 O ATOM 393 CB SER A 25 1.355 -8.626 -3.346 1.00 0.00 C ATOM 394 OG SER A 25 1.027 -9.952 -3.743 1.00 0.00 O ATOM 0 H SER A 25 1.135 -8.898 -0.850 1.00 0.00 H new ATOM 0 HA SER A 25 3.284 -9.398 -2.781 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.507 -8.165 -2.840 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.575 -8.015 -4.222 1.00 0.00 H new ATOM 0 HG SER A 25 0.250 -9.932 -4.340 1.00 0.00 H new ATOM 400 N ASP A 26 4.265 -7.091 -3.140 1.00 0.00 N ATOM 401 CA ASP A 26 4.955 -5.771 -3.142 1.00 0.00 C ATOM 402 C ASP A 26 4.308 -4.856 -4.185 1.00 0.00 C ATOM 403 O ASP A 26 4.559 -3.670 -4.223 1.00 0.00 O ATOM 404 CB ASP A 26 6.432 -5.972 -3.487 1.00 0.00 C ATOM 405 CG ASP A 26 6.549 -6.783 -4.778 1.00 0.00 C ATOM 406 OD1 ASP A 26 6.248 -6.237 -5.827 1.00 0.00 O ATOM 407 OD2 ASP A 26 6.940 -7.935 -4.697 1.00 0.00 O ATOM 0 H ASP A 26 4.665 -7.791 -3.765 1.00 0.00 H new ATOM 0 HA ASP A 26 4.868 -5.314 -2.156 1.00 0.00 H new ATOM 0 HB2 ASP A 26 6.923 -5.006 -3.606 1.00 0.00 H new ATOM 0 HB3 ASP A 26 6.939 -6.489 -2.673 1.00 0.00 H new ATOM 412 N PHE A 27 3.478 -5.398 -5.031 1.00 0.00 N ATOM 413 CA PHE A 27 2.816 -4.554 -6.066 1.00 0.00 C ATOM 414 C PHE A 27 1.704 -3.734 -5.408 1.00 0.00 C ATOM 415 O PHE A 27 1.175 -2.808 -5.990 1.00 0.00 O ATOM 416 CB PHE A 27 2.235 -5.467 -7.161 1.00 0.00 C ATOM 417 CG PHE A 27 1.100 -4.774 -7.889 1.00 0.00 C ATOM 418 CD1 PHE A 27 1.338 -3.583 -8.584 1.00 0.00 C ATOM 419 CD2 PHE A 27 -0.188 -5.327 -7.867 1.00 0.00 C ATOM 420 CE1 PHE A 27 0.289 -2.946 -9.261 1.00 0.00 C ATOM 421 CE2 PHE A 27 -1.238 -4.689 -8.544 1.00 0.00 C ATOM 422 CZ PHE A 27 -0.997 -3.499 -9.240 1.00 0.00 C ATOM 0 H PHE A 27 3.229 -6.387 -5.051 1.00 0.00 H new ATOM 0 HA PHE A 27 3.537 -3.873 -6.517 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.018 -5.737 -7.870 1.00 0.00 H new ATOM 0 HB3 PHE A 27 1.875 -6.394 -6.715 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.329 -3.155 -8.599 1.00 0.00 H new ATOM 0 HD2 PHE A 27 -0.372 -6.245 -7.328 1.00 0.00 H new ATOM 0 HE1 PHE A 27 0.473 -2.028 -9.799 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -2.230 -5.115 -8.528 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.804 -3.007 -9.762 1.00 0.00 H new ATOM 432 N TYR A 28 1.351 -4.064 -4.200 1.00 0.00 N ATOM 433 CA TYR A 28 0.279 -3.304 -3.505 1.00 0.00 C ATOM 434 C TYR A 28 0.915 -2.318 -2.528 1.00 0.00 C ATOM 435 O TYR A 28 0.510 -1.180 -2.425 1.00 0.00 O ATOM 436 CB TYR A 28 -0.613 -4.278 -2.739 1.00 0.00 C ATOM 437 CG TYR A 28 -1.259 -5.222 -3.718 1.00 0.00 C ATOM 438 CD1 TYR A 28 -1.747 -4.731 -4.930 1.00 0.00 C ATOM 439 CD2 TYR A 28 -1.380 -6.581 -3.411 1.00 0.00 C ATOM 440 CE1 TYR A 28 -2.354 -5.595 -5.841 1.00 0.00 C ATOM 441 CE2 TYR A 28 -1.988 -7.453 -4.323 1.00 0.00 C ATOM 442 CZ TYR A 28 -2.478 -6.958 -5.541 1.00 0.00 C ATOM 443 OH TYR A 28 -3.075 -7.812 -6.444 1.00 0.00 O ATOM 0 H TYR A 28 1.759 -4.829 -3.663 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.320 -2.759 -4.235 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -0.024 -4.835 -2.011 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.375 -3.733 -2.182 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -1.654 -3.680 -5.163 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -1.005 -6.958 -2.471 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -2.729 -5.213 -6.779 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.079 -8.503 -4.089 1.00 0.00 H new ATOM 0 HH TYR A 28 -2.388 -8.352 -6.887 1.00 0.00 H new ATOM 453 N PHE A 29 1.908 -2.754 -1.809 1.00 0.00 N ATOM 454 CA PHE A 29 2.574 -1.851 -0.834 1.00 0.00 C ATOM 455 C PHE A 29 3.404 -0.807 -1.580 1.00 0.00 C ATOM 456 O PHE A 29 3.371 0.366 -1.264 1.00 0.00 O ATOM 457 CB PHE A 29 3.485 -2.675 0.073 1.00 0.00 C ATOM 458 CG PHE A 29 2.670 -3.325 1.172 1.00 0.00 C ATOM 459 CD1 PHE A 29 1.612 -2.632 1.782 1.00 0.00 C ATOM 460 CD2 PHE A 29 2.974 -4.630 1.581 1.00 0.00 C ATOM 461 CE1 PHE A 29 0.866 -3.244 2.797 1.00 0.00 C ATOM 462 CE2 PHE A 29 2.226 -5.240 2.596 1.00 0.00 C ATOM 463 CZ PHE A 29 1.172 -4.547 3.202 1.00 0.00 C ATOM 0 H PHE A 29 2.288 -3.699 -1.855 1.00 0.00 H new ATOM 0 HA PHE A 29 1.819 -1.344 -0.233 1.00 0.00 H new ATOM 0 HB2 PHE A 29 3.999 -3.439 -0.511 1.00 0.00 H new ATOM 0 HB3 PHE A 29 4.253 -2.036 0.508 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.373 -1.626 1.468 1.00 0.00 H new ATOM 0 HD2 PHE A 29 3.786 -5.166 1.113 1.00 0.00 H new ATOM 0 HE1 PHE A 29 0.054 -2.709 3.267 1.00 0.00 H new ATOM 0 HE2 PHE A 29 2.463 -6.246 2.911 1.00 0.00 H new ATOM 0 HZ PHE A 29 0.594 -5.019 3.983 1.00 0.00 H new ATOM 473 N ASN A 30 4.153 -1.219 -2.566 1.00 0.00 N ATOM 474 CA ASN A 30 4.979 -0.237 -3.323 1.00 0.00 C ATOM 475 C ASN A 30 4.055 0.731 -4.062 1.00 0.00 C ATOM 476 O ASN A 30 4.363 1.894 -4.229 1.00 0.00 O ATOM 477 CB ASN A 30 5.861 -0.972 -4.333 1.00 0.00 C ATOM 478 CG ASN A 30 7.294 -0.442 -4.236 1.00 0.00 C ATOM 479 OD1 ASN A 30 8.231 -1.205 -4.102 1.00 0.00 O ATOM 480 ND2 ASN A 30 7.505 0.845 -4.302 1.00 0.00 N ATOM 0 H ASN A 30 4.229 -2.187 -2.879 1.00 0.00 H new ATOM 0 HA ASN A 30 5.614 0.315 -2.630 1.00 0.00 H new ATOM 0 HB2 ASN A 30 5.844 -2.044 -4.136 1.00 0.00 H new ATOM 0 HB3 ASN A 30 5.475 -0.828 -5.342 1.00 0.00 H new ATOM 0 HD21 ASN A 30 8.456 1.210 -4.241 1.00 0.00 H new ATOM 0 HD22 ASN A 30 6.719 1.486 -4.414 1.00 0.00 H new ATOM 487 N ALA A 31 2.923 0.259 -4.502 1.00 0.00 N ATOM 488 CA ALA A 31 1.976 1.149 -5.227 1.00 0.00 C ATOM 489 C ALA A 31 1.277 2.067 -4.220 1.00 0.00 C ATOM 490 O ALA A 31 0.620 3.021 -4.588 1.00 0.00 O ATOM 491 CB ALA A 31 0.935 0.296 -5.955 1.00 0.00 C ATOM 0 H ALA A 31 2.612 -0.706 -4.391 1.00 0.00 H new ATOM 0 HA ALA A 31 2.519 1.753 -5.954 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.240 0.946 -6.487 1.00 0.00 H new ATOM 0 HB2 ALA A 31 1.436 -0.360 -6.667 1.00 0.00 H new ATOM 0 HB3 ALA A 31 0.387 -0.306 -5.230 1.00 0.00 H new ATOM 497 N ILE A 32 1.416 1.786 -2.951 1.00 0.00 N ATOM 498 CA ILE A 32 0.762 2.644 -1.923 1.00 0.00 C ATOM 499 C ILE A 32 1.531 3.967 -1.800 1.00 0.00 C ATOM 500 O ILE A 32 0.982 4.977 -1.407 1.00 0.00 O ATOM 501 CB ILE A 32 0.741 1.902 -0.576 1.00 0.00 C ATOM 502 CG1 ILE A 32 -0.453 0.947 -0.549 1.00 0.00 C ATOM 503 CG2 ILE A 32 0.607 2.902 0.577 1.00 0.00 C ATOM 504 CD1 ILE A 32 -1.747 1.750 -0.410 1.00 0.00 C ATOM 0 H ILE A 32 1.953 1.001 -2.584 1.00 0.00 H new ATOM 0 HA ILE A 32 -0.265 2.862 -2.218 1.00 0.00 H new ATOM 0 HB ILE A 32 1.671 1.346 -0.461 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -0.478 0.353 -1.463 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -0.355 0.249 0.282 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.593 2.364 1.525 1.00 0.00 H new ATOM 0 HG22 ILE A 32 1.452 3.590 0.562 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -0.320 3.464 0.465 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -2.598 1.069 -0.391 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.721 2.324 0.516 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.846 2.430 -1.256 1.00 0.00 H new ATOM 516 N ASN A 33 2.793 3.971 -2.139 1.00 0.00 N ATOM 517 CA ASN A 33 3.584 5.233 -2.047 1.00 0.00 C ATOM 518 C ASN A 33 3.294 6.101 -3.274 1.00 0.00 C ATOM 519 O ASN A 33 3.327 7.314 -3.213 1.00 0.00 O ATOM 520 CB ASN A 33 5.080 4.905 -1.997 1.00 0.00 C ATOM 521 CG ASN A 33 5.889 6.188 -2.216 1.00 0.00 C ATOM 522 OD1 ASN A 33 5.809 6.797 -3.264 1.00 0.00 O ATOM 523 ND2 ASN A 33 6.666 6.626 -1.265 1.00 0.00 N ATOM 0 H ASN A 33 3.309 3.158 -2.475 1.00 0.00 H new ATOM 0 HA ASN A 33 3.304 5.770 -1.141 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.334 4.461 -1.035 1.00 0.00 H new ATOM 0 HB3 ASN A 33 5.328 4.170 -2.763 1.00 0.00 H new ATOM 0 HD21 ASN A 33 7.207 7.480 -1.401 1.00 0.00 H new ATOM 0 HD22 ASN A 33 6.733 6.115 -0.385 1.00 0.00 H new ATOM 530 N LYS A 34 3.011 5.487 -4.391 1.00 0.00 N ATOM 531 CA LYS A 34 2.719 6.272 -5.623 1.00 0.00 C ATOM 532 C LYS A 34 1.300 6.833 -5.548 1.00 0.00 C ATOM 533 O LYS A 34 0.938 7.734 -6.279 1.00 0.00 O ATOM 534 CB LYS A 34 2.826 5.356 -6.842 1.00 0.00 C ATOM 535 CG LYS A 34 4.224 5.469 -7.453 1.00 0.00 C ATOM 536 CD LYS A 34 4.353 4.482 -8.615 1.00 0.00 C ATOM 537 CE LYS A 34 3.367 4.864 -9.719 1.00 0.00 C ATOM 538 NZ LYS A 34 3.643 6.258 -10.166 1.00 0.00 N ATOM 0 H LYS A 34 2.970 4.474 -4.503 1.00 0.00 H new ATOM 0 HA LYS A 34 3.434 7.091 -5.708 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.628 4.324 -6.552 1.00 0.00 H new ATOM 0 HB3 LYS A 34 2.073 5.629 -7.581 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.398 6.486 -7.804 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.981 5.259 -6.697 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.372 4.491 -9.003 1.00 0.00 H new ATOM 0 HD3 LYS A 34 4.153 3.468 -8.269 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.460 4.176 -10.559 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.344 4.784 -9.352 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.513 6.324 -11.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.987 6.911 -9.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.622 6.513 -9.923 1.00 0.00 H new ATOM 552 N ALA A 35 0.493 6.291 -4.677 1.00 0.00 N ATOM 553 CA ALA A 35 -0.917 6.763 -4.542 1.00 0.00 C ATOM 554 C ALA A 35 -0.995 8.281 -4.732 1.00 0.00 C ATOM 555 O ALA A 35 -0.037 8.997 -4.522 1.00 0.00 O ATOM 556 CB ALA A 35 -1.439 6.399 -3.153 1.00 0.00 C ATOM 0 H ALA A 35 0.752 5.533 -4.046 1.00 0.00 H new ATOM 0 HA ALA A 35 -1.525 6.282 -5.308 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -2.469 6.742 -3.050 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -1.402 5.318 -3.022 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -0.820 6.878 -2.395 1.00 0.00 H new ATOM 562 N LYS A 36 -2.138 8.772 -5.135 1.00 0.00 N ATOM 563 CA LYS A 36 -2.295 10.239 -5.348 1.00 0.00 C ATOM 564 C LYS A 36 -2.898 10.880 -4.096 1.00 0.00 C ATOM 565 O LYS A 36 -2.258 11.657 -3.416 1.00 0.00 O ATOM 566 CB LYS A 36 -3.225 10.482 -6.536 1.00 0.00 C ATOM 567 CG LYS A 36 -2.731 9.681 -7.741 1.00 0.00 C ATOM 568 CD LYS A 36 -2.157 10.636 -8.788 1.00 0.00 C ATOM 569 CE LYS A 36 -0.995 9.955 -9.511 1.00 0.00 C ATOM 570 NZ LYS A 36 0.146 9.793 -8.567 1.00 0.00 N ATOM 0 H LYS A 36 -2.972 8.217 -5.326 1.00 0.00 H new ATOM 0 HA LYS A 36 -1.319 10.681 -5.548 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -4.243 10.186 -6.281 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.253 11.544 -6.778 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.969 8.967 -7.429 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -3.551 9.105 -8.169 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -2.930 10.917 -9.503 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.815 11.554 -8.311 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.308 8.983 -9.891 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.688 10.550 -10.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 1.042 9.859 -9.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 0.110 10.542 -7.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.084 8.864 -8.103 1.00 0.00 H new ATOM 584 N THR A 37 -4.126 10.562 -3.784 1.00 0.00 N ATOM 585 CA THR A 37 -4.767 11.154 -2.574 1.00 0.00 C ATOM 586 C THR A 37 -5.085 10.039 -1.577 1.00 0.00 C ATOM 587 O THR A 37 -4.849 8.880 -1.842 1.00 0.00 O ATOM 588 CB THR A 37 -6.061 11.865 -2.973 1.00 0.00 C ATOM 589 OG1 THR A 37 -6.883 10.971 -3.709 1.00 0.00 O ATOM 590 CG2 THR A 37 -5.730 13.088 -3.831 1.00 0.00 C ATOM 0 H THR A 37 -4.713 9.918 -4.315 1.00 0.00 H new ATOM 0 HA THR A 37 -4.088 11.873 -2.117 1.00 0.00 H new ATOM 0 HB THR A 37 -6.591 12.188 -2.077 1.00 0.00 H new ATOM 0 HG1 THR A 37 -7.713 11.425 -3.964 1.00 0.00 H new ATOM 0 HG21 THR A 37 -6.653 13.594 -4.115 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.101 13.773 -3.262 1.00 0.00 H new ATOM 0 HG23 THR A 37 -5.200 12.770 -4.729 1.00 0.00 H new ATOM 598 N VAL A 38 -5.621 10.376 -0.435 1.00 0.00 N ATOM 599 CA VAL A 38 -5.951 9.323 0.568 1.00 0.00 C ATOM 600 C VAL A 38 -7.010 8.389 -0.006 1.00 0.00 C ATOM 601 O VAL A 38 -6.931 7.188 0.129 1.00 0.00 O ATOM 602 CB VAL A 38 -6.485 9.974 1.845 1.00 0.00 C ATOM 603 CG1 VAL A 38 -6.668 8.906 2.924 1.00 0.00 C ATOM 604 CG2 VAL A 38 -5.490 11.029 2.335 1.00 0.00 C ATOM 0 H VAL A 38 -5.844 11.331 -0.154 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.051 8.755 0.803 1.00 0.00 H new ATOM 0 HB VAL A 38 -7.444 10.448 1.637 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -7.049 9.370 3.834 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -7.377 8.155 2.576 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -5.709 8.431 3.132 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -5.870 11.493 3.245 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -4.531 10.555 2.543 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -5.360 11.791 1.566 1.00 0.00 H new ATOM 614 N GLU A 39 -7.999 8.930 -0.649 1.00 0.00 N ATOM 615 CA GLU A 39 -9.059 8.063 -1.234 1.00 0.00 C ATOM 616 C GLU A 39 -8.432 7.153 -2.291 1.00 0.00 C ATOM 617 O GLU A 39 -8.951 6.101 -2.607 1.00 0.00 O ATOM 618 CB GLU A 39 -10.136 8.935 -1.882 1.00 0.00 C ATOM 619 CG GLU A 39 -11.291 9.141 -0.900 1.00 0.00 C ATOM 620 CD GLU A 39 -12.243 7.947 -0.977 1.00 0.00 C ATOM 621 OE1 GLU A 39 -13.034 7.904 -1.904 1.00 0.00 O ATOM 622 OE2 GLU A 39 -12.165 7.095 -0.106 1.00 0.00 O ATOM 0 H GLU A 39 -8.123 9.932 -0.797 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.513 7.458 -0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -9.714 9.898 -2.169 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -10.501 8.462 -2.794 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -10.906 9.248 0.114 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -11.825 10.061 -1.137 1.00 0.00 H new ATOM 629 N GLU A 40 -7.313 7.548 -2.835 1.00 0.00 N ATOM 630 CA GLU A 40 -6.645 6.705 -3.866 1.00 0.00 C ATOM 631 C GLU A 40 -5.760 5.674 -3.168 1.00 0.00 C ATOM 632 O GLU A 40 -5.563 4.578 -3.655 1.00 0.00 O ATOM 633 CB GLU A 40 -5.797 7.590 -4.775 1.00 0.00 C ATOM 634 CG GLU A 40 -6.417 7.632 -6.174 1.00 0.00 C ATOM 635 CD GLU A 40 -5.756 6.576 -7.061 1.00 0.00 C ATOM 636 OE1 GLU A 40 -5.576 5.464 -6.593 1.00 0.00 O ATOM 637 OE2 GLU A 40 -5.443 6.898 -8.197 1.00 0.00 O ATOM 0 H GLU A 40 -6.833 8.419 -2.609 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.394 6.192 -4.469 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.735 8.597 -4.363 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -4.779 7.204 -4.829 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.490 7.450 -6.113 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.286 8.622 -6.611 1.00 0.00 H new ATOM 644 N VAL A 41 -5.241 6.010 -2.021 1.00 0.00 N ATOM 645 CA VAL A 41 -4.388 5.044 -1.279 1.00 0.00 C ATOM 646 C VAL A 41 -5.289 3.941 -0.724 1.00 0.00 C ATOM 647 O VAL A 41 -5.161 2.781 -1.064 1.00 0.00 O ATOM 648 CB VAL A 41 -3.691 5.761 -0.117 1.00 0.00 C ATOM 649 CG1 VAL A 41 -2.609 4.854 0.470 1.00 0.00 C ATOM 650 CG2 VAL A 41 -3.050 7.051 -0.625 1.00 0.00 C ATOM 0 H VAL A 41 -5.371 6.913 -1.565 1.00 0.00 H new ATOM 0 HA VAL A 41 -3.633 4.622 -1.942 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.425 5.997 0.654 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -2.114 5.365 1.296 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -3.064 3.933 0.834 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -1.876 4.616 -0.301 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.554 7.561 0.201 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.318 6.814 -1.397 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.820 7.700 -1.042 1.00 0.00 H new ATOM 660 N ASN A 42 -6.210 4.310 0.123 1.00 0.00 N ATOM 661 CA ASN A 42 -7.146 3.314 0.709 1.00 0.00 C ATOM 662 C ASN A 42 -7.897 2.598 -0.415 1.00 0.00 C ATOM 663 O ASN A 42 -8.235 1.436 -0.309 1.00 0.00 O ATOM 664 CB ASN A 42 -8.153 4.045 1.602 1.00 0.00 C ATOM 665 CG ASN A 42 -7.459 4.510 2.884 1.00 0.00 C ATOM 666 OD1 ASN A 42 -6.592 3.832 3.399 1.00 0.00 O ATOM 667 ND2 ASN A 42 -7.807 5.646 3.425 1.00 0.00 N ATOM 0 H ASN A 42 -6.354 5.270 0.436 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.588 2.584 1.296 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -8.571 4.901 1.072 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -8.985 3.384 1.846 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -7.351 5.965 4.280 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -8.535 6.215 2.993 1.00 0.00 H new ATOM 674 N ALA A 43 -8.166 3.287 -1.489 1.00 0.00 N ATOM 675 CA ALA A 43 -8.901 2.650 -2.617 1.00 0.00 C ATOM 676 C ALA A 43 -8.006 1.616 -3.298 1.00 0.00 C ATOM 677 O ALA A 43 -8.475 0.619 -3.811 1.00 0.00 O ATOM 678 CB ALA A 43 -9.304 3.722 -3.630 1.00 0.00 C ATOM 0 H ALA A 43 -7.909 4.263 -1.634 1.00 0.00 H new ATOM 0 HA ALA A 43 -9.793 2.156 -2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -9.842 3.258 -4.456 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.947 4.457 -3.146 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -8.411 4.217 -4.011 1.00 0.00 H new ATOM 684 N LEU A 44 -6.720 1.841 -3.313 1.00 0.00 N ATOM 685 CA LEU A 44 -5.809 0.866 -3.967 1.00 0.00 C ATOM 686 C LEU A 44 -5.588 -0.332 -3.030 1.00 0.00 C ATOM 687 O LEU A 44 -5.263 -1.418 -3.463 1.00 0.00 O ATOM 688 CB LEU A 44 -4.477 1.570 -4.299 1.00 0.00 C ATOM 689 CG LEU A 44 -3.383 1.159 -3.312 1.00 0.00 C ATOM 690 CD1 LEU A 44 -2.862 -0.233 -3.684 1.00 0.00 C ATOM 691 CD2 LEU A 44 -2.235 2.164 -3.373 1.00 0.00 C ATOM 0 H LEU A 44 -6.265 2.656 -2.901 1.00 0.00 H new ATOM 0 HA LEU A 44 -6.247 0.496 -4.894 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -4.170 1.317 -5.314 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -4.614 2.651 -4.267 1.00 0.00 H new ATOM 0 HG LEU A 44 -3.793 1.139 -2.302 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -2.082 -0.529 -2.982 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.681 -0.951 -3.641 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -2.452 -0.210 -4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -1.456 1.870 -2.669 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -1.823 2.185 -4.382 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -2.605 3.155 -3.111 1.00 0.00 H new ATOM 703 N LYS A 45 -5.749 -0.137 -1.749 1.00 0.00 N ATOM 704 CA LYS A 45 -5.534 -1.255 -0.792 1.00 0.00 C ATOM 705 C LYS A 45 -6.768 -2.159 -0.748 1.00 0.00 C ATOM 706 O LYS A 45 -6.669 -3.346 -0.513 1.00 0.00 O ATOM 707 CB LYS A 45 -5.267 -0.692 0.607 1.00 0.00 C ATOM 708 CG LYS A 45 -4.214 -1.553 1.311 1.00 0.00 C ATOM 709 CD LYS A 45 -2.863 -0.831 1.296 1.00 0.00 C ATOM 710 CE LYS A 45 -1.730 -1.861 1.271 1.00 0.00 C ATOM 711 NZ LYS A 45 -1.778 -2.623 -0.009 1.00 0.00 N ATOM 0 H LYS A 45 -6.021 0.750 -1.325 1.00 0.00 H new ATOM 0 HA LYS A 45 -4.675 -1.839 -1.122 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -4.921 0.339 0.536 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -6.189 -0.679 1.188 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -4.520 -1.751 2.338 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -4.127 -2.518 0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -2.796 -0.181 0.424 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -2.770 -0.194 2.176 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -0.767 -1.360 1.372 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -1.825 -2.543 2.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -0.813 -2.893 -0.289 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -2.354 -3.480 0.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -2.200 -2.029 -0.751 1.00 0.00 H new ATOM 725 N ASN A 46 -7.932 -1.612 -0.964 1.00 0.00 N ATOM 726 CA ASN A 46 -9.163 -2.450 -0.924 1.00 0.00 C ATOM 727 C ASN A 46 -9.321 -3.210 -2.242 1.00 0.00 C ATOM 728 O ASN A 46 -10.075 -4.158 -2.332 1.00 0.00 O ATOM 729 CB ASN A 46 -10.381 -1.552 -0.703 1.00 0.00 C ATOM 730 CG ASN A 46 -10.183 -0.733 0.573 1.00 0.00 C ATOM 731 OD1 ASN A 46 -9.075 -0.580 1.046 1.00 0.00 O ATOM 732 ND2 ASN A 46 -11.221 -0.196 1.154 1.00 0.00 N ATOM 0 H ASN A 46 -8.084 -0.624 -1.166 1.00 0.00 H new ATOM 0 HA ASN A 46 -9.082 -3.167 -0.107 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -10.517 -0.888 -1.557 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -11.284 -2.158 -0.623 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -11.102 0.352 2.006 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -12.151 -0.325 0.756 1.00 0.00 H new ATOM 739 N GLU A 47 -8.617 -2.809 -3.267 1.00 0.00 N ATOM 740 CA GLU A 47 -8.741 -3.524 -4.568 1.00 0.00 C ATOM 741 C GLU A 47 -7.845 -4.761 -4.558 1.00 0.00 C ATOM 742 O GLU A 47 -7.898 -5.579 -5.454 1.00 0.00 O ATOM 743 CB GLU A 47 -8.341 -2.594 -5.719 1.00 0.00 C ATOM 744 CG GLU A 47 -6.869 -2.208 -5.591 1.00 0.00 C ATOM 745 CD GLU A 47 -6.341 -1.752 -6.953 1.00 0.00 C ATOM 746 OE1 GLU A 47 -6.875 -0.791 -7.483 1.00 0.00 O ATOM 747 OE2 GLU A 47 -5.414 -2.374 -7.445 1.00 0.00 O ATOM 0 H GLU A 47 -7.967 -2.023 -3.259 1.00 0.00 H new ATOM 0 HA GLU A 47 -9.777 -3.832 -4.712 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -8.514 -3.089 -6.674 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -8.963 -1.699 -5.707 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.754 -1.409 -4.858 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.289 -3.058 -5.230 1.00 0.00 H new ATOM 754 N ILE A 48 -7.041 -4.928 -3.544 1.00 0.00 N ATOM 755 CA ILE A 48 -6.180 -6.141 -3.491 1.00 0.00 C ATOM 756 C ILE A 48 -7.078 -7.338 -3.194 1.00 0.00 C ATOM 757 O ILE A 48 -7.011 -8.351 -3.852 1.00 0.00 O ATOM 758 CB ILE A 48 -5.117 -6.002 -2.391 1.00 0.00 C ATOM 759 CG1 ILE A 48 -3.939 -5.181 -2.913 1.00 0.00 C ATOM 760 CG2 ILE A 48 -4.598 -7.390 -2.002 1.00 0.00 C ATOM 761 CD1 ILE A 48 -4.263 -3.690 -2.851 1.00 0.00 C ATOM 0 H ILE A 48 -6.944 -4.285 -2.759 1.00 0.00 H new ATOM 0 HA ILE A 48 -5.664 -6.272 -4.442 1.00 0.00 H new ATOM 0 HB ILE A 48 -5.565 -5.509 -1.528 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -3.049 -5.392 -2.320 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -3.713 -5.469 -3.940 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -3.844 -7.291 -1.221 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -5.425 -7.997 -1.633 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -4.156 -7.871 -2.875 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -3.415 -3.117 -3.226 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -5.140 -3.482 -3.464 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -4.466 -3.404 -1.819 1.00 0.00 H new ATOM 773 N LEU A 49 -7.924 -7.225 -2.210 1.00 0.00 N ATOM 774 CA LEU A 49 -8.826 -8.359 -1.878 1.00 0.00 C ATOM 775 C LEU A 49 -9.531 -8.850 -3.147 1.00 0.00 C ATOM 776 O LEU A 49 -10.016 -9.963 -3.204 1.00 0.00 O ATOM 777 CB LEU A 49 -9.869 -7.899 -0.860 1.00 0.00 C ATOM 778 CG LEU A 49 -10.656 -9.110 -0.364 1.00 0.00 C ATOM 779 CD1 LEU A 49 -10.201 -9.473 1.051 1.00 0.00 C ATOM 780 CD2 LEU A 49 -12.149 -8.776 -0.348 1.00 0.00 C ATOM 0 H LEU A 49 -8.029 -6.398 -1.623 1.00 0.00 H new ATOM 0 HA LEU A 49 -8.239 -9.174 -1.455 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -9.382 -7.399 -0.023 1.00 0.00 H new ATOM 0 HB3 LEU A 49 -10.543 -7.174 -1.315 1.00 0.00 H new ATOM 0 HG LEU A 49 -10.478 -9.954 -1.030 1.00 0.00 H new ATOM 0 HD11 LEU A 49 -10.764 -10.337 1.404 1.00 0.00 H new ATOM 0 HD12 LEU A 49 -9.137 -9.712 1.041 1.00 0.00 H new ATOM 0 HD13 LEU A 49 -10.377 -8.629 1.718 1.00 0.00 H new ATOM 0 HD21 LEU A 49 -12.711 -9.640 0.006 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -12.326 -7.931 0.317 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -12.475 -8.519 -1.356 1.00 0.00 H new ATOM 792 N LYS A 50 -9.601 -8.032 -4.165 1.00 0.00 N ATOM 793 CA LYS A 50 -10.284 -8.464 -5.420 1.00 0.00 C ATOM 794 C LYS A 50 -9.243 -8.763 -6.503 1.00 0.00 C ATOM 795 O LYS A 50 -8.977 -9.902 -6.831 1.00 0.00 O ATOM 796 CB LYS A 50 -11.203 -7.341 -5.905 1.00 0.00 C ATOM 797 CG LYS A 50 -12.651 -7.834 -5.926 1.00 0.00 C ATOM 798 CD LYS A 50 -13.430 -7.181 -4.783 1.00 0.00 C ATOM 799 CE LYS A 50 -14.738 -7.939 -4.556 1.00 0.00 C ATOM 800 NZ LYS A 50 -15.885 -6.996 -4.685 1.00 0.00 N ATOM 0 H LYS A 50 -9.216 -7.087 -4.182 1.00 0.00 H new ATOM 0 HA LYS A 50 -10.867 -9.363 -5.221 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -11.113 -6.475 -5.249 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -10.904 -7.018 -6.902 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.115 -7.591 -6.882 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.678 -8.919 -5.825 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -12.832 -7.187 -3.872 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -13.639 -6.138 -5.021 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.834 -8.747 -5.281 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -14.739 -8.397 -3.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.776 -7.510 -4.531 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.794 -6.240 -3.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -15.886 -6.579 -5.638 1.00 0.00 H new ATOM 814 N ALA A 51 -8.662 -7.739 -7.063 1.00 0.00 N ATOM 815 CA ALA A 51 -7.642 -7.930 -8.137 1.00 0.00 C ATOM 816 C ALA A 51 -6.667 -9.055 -7.777 1.00 0.00 C ATOM 817 O ALA A 51 -6.020 -9.618 -8.637 1.00 0.00 O ATOM 818 CB ALA A 51 -6.850 -6.631 -8.310 1.00 0.00 C ATOM 0 H ALA A 51 -8.851 -6.766 -6.821 1.00 0.00 H new ATOM 0 HA ALA A 51 -8.158 -8.195 -9.060 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.103 -6.762 -9.093 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -7.529 -5.825 -8.588 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -6.353 -6.380 -7.373 1.00 0.00 H new ATOM 824 N HIS A 52 -6.527 -9.369 -6.520 1.00 0.00 N ATOM 825 CA HIS A 52 -5.560 -10.434 -6.135 1.00 0.00 C ATOM 826 C HIS A 52 -6.248 -11.501 -5.270 1.00 0.00 C ATOM 827 O HIS A 52 -5.674 -12.531 -4.975 1.00 0.00 O ATOM 828 CB HIS A 52 -4.387 -9.762 -5.389 1.00 0.00 C ATOM 829 CG HIS A 52 -4.223 -10.311 -3.995 1.00 0.00 C ATOM 830 ND1 HIS A 52 -5.030 -10.260 -2.885 1.00 0.00 N flip ATOM 831 CD2 HIS A 52 -3.092 -11.008 -3.610 1.00 0.00 C flip ATOM 832 CE1 HIS A 52 -4.411 -10.915 -1.828 1.00 0.00 C flip ATOM 833 NE2 HIS A 52 -3.247 -11.345 -2.318 1.00 0.00 N flip ATOM 0 H HIS A 52 -7.036 -8.938 -5.748 1.00 0.00 H new ATOM 0 HA HIS A 52 -5.181 -10.946 -7.020 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -3.465 -9.913 -5.950 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -4.557 -8.686 -5.339 1.00 0.00 H new ATOM 0 HD1 HIS A 52 -5.944 -9.810 -2.843 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -2.241 -11.239 -4.233 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -4.790 -11.048 -0.826 1.00 0.00 H new ATOM 841 N ALA A 53 -7.462 -11.269 -4.858 1.00 0.00 N ATOM 842 CA ALA A 53 -8.159 -12.281 -4.014 1.00 0.00 C ATOM 843 C ALA A 53 -9.661 -12.247 -4.305 1.00 0.00 C ATOM 844 O ALA A 53 -10.409 -12.811 -3.523 1.00 0.00 O ATOM 845 CB ALA A 53 -7.915 -11.969 -2.535 1.00 0.00 C ATOM 846 OXT ALA A 53 -10.037 -11.659 -5.305 1.00 0.00 O ATOM 0 H ALA A 53 -8.000 -10.428 -5.067 1.00 0.00 H new ATOM 0 HA ALA A 53 -7.770 -13.273 -4.244 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -8.425 -12.709 -1.918 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -6.845 -11.999 -2.328 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -8.301 -10.976 -2.304 1.00 0.00 H new