USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 384 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 20 ASN : amide:sc= 0.86 X(o=0.87,f=0.64) USER MOD Set 1.2: A 23 THR OG1 : rot -150:sc= 0.00845 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0.0544 X(o=0.054,f=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 MET CE :methyl -167:sc= -0.0924 (180deg=-0.403) USER MOD Single : A 35 THR OG1 : rot 78:sc= 1.07 USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -163:sc= 0.566 USER MOD Single : A 43 THR OG1 : rot -6:sc= 0.18 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 51 HIS :FLIP no HE2:sc= -0.0856 F(o=-1,f=-0.086) USER MOD Single : A 52 ASN : amide:sc= -0.124 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 137 N GLU A 10 52.791 7.777 2.890 1.00 0.00 N ATOM 138 CA GLU A 10 53.706 6.653 2.939 1.00 0.00 C ATOM 139 C GLU A 10 53.572 5.877 4.247 1.00 0.00 C ATOM 140 O GLU A 10 53.586 4.649 4.246 1.00 0.00 O ATOM 141 CB GLU A 10 55.169 7.139 2.757 1.00 0.00 C ATOM 142 CG GLU A 10 56.228 6.008 2.721 1.00 0.00 C ATOM 143 CD GLU A 10 57.644 6.554 2.517 1.00 0.00 C ATOM 144 OE1 GLU A 10 58.109 7.324 3.396 1.00 0.00 O ATOM 145 OE2 GLU A 10 58.266 6.197 1.484 1.00 0.00 O ATOM 0 HA GLU A 10 53.447 5.981 2.121 1.00 0.00 H new ATOM 0 HB2 GLU A 10 55.235 7.710 1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 10 55.414 7.822 3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 10 56.188 5.444 3.653 1.00 0.00 H new ATOM 0 HG3 GLU A 10 55.988 5.312 1.917 1.00 0.00 H new ATOM 152 N ARG A 11 53.392 6.578 5.395 1.00 0.00 N ATOM 153 CA ARG A 11 53.222 5.996 6.722 1.00 0.00 C ATOM 154 C ARG A 11 51.974 5.115 6.767 1.00 0.00 C ATOM 155 O ARG A 11 52.006 3.969 7.218 1.00 0.00 O ATOM 156 CB ARG A 11 53.125 7.165 7.744 1.00 0.00 C ATOM 157 CG ARG A 11 53.077 6.825 9.248 1.00 0.00 C ATOM 158 CD ARG A 11 51.698 6.358 9.739 1.00 0.00 C ATOM 159 NE ARG A 11 51.527 6.689 11.196 1.00 0.00 N ATOM 160 CZ ARG A 11 51.012 7.882 11.627 1.00 0.00 C ATOM 161 NH1 ARG A 11 50.849 8.092 12.965 1.00 0.00 N ATOM 162 NH2 ARG A 11 50.665 8.853 10.735 1.00 0.00 N ATOM 0 H ARG A 11 53.362 7.598 5.407 1.00 0.00 H new ATOM 0 HA ARG A 11 54.070 5.358 6.970 1.00 0.00 H new ATOM 0 HB2 ARG A 11 53.980 7.821 7.579 1.00 0.00 H new ATOM 0 HB3 ARG A 11 52.231 7.741 7.505 1.00 0.00 H new ATOM 0 HG2 ARG A 11 53.809 6.045 9.457 1.00 0.00 H new ATOM 0 HG3 ARG A 11 53.376 7.704 9.819 1.00 0.00 H new ATOM 0 HD2 ARG A 11 50.914 6.839 9.155 1.00 0.00 H new ATOM 0 HD3 ARG A 11 51.595 5.283 9.588 1.00 0.00 H new ATOM 0 HE ARG A 11 51.806 5.997 11.891 1.00 0.00 H new ATOM 0 HH11 ARG A 11 51.110 7.365 13.631 1.00 0.00 H new ATOM 0 HH12 ARG A 11 50.466 8.976 13.300 1.00 0.00 H new ATOM 0 HH21 ARG A 11 50.788 8.694 9.735 1.00 0.00 H new ATOM 0 HH22 ARG A 11 50.282 9.738 11.068 1.00 0.00 H new ATOM 176 N THR A 12 50.853 5.630 6.201 1.00 0.00 N ATOM 177 CA THR A 12 49.585 4.925 6.037 1.00 0.00 C ATOM 178 C THR A 12 49.734 3.722 5.127 1.00 0.00 C ATOM 179 O THR A 12 49.261 2.635 5.447 1.00 0.00 O ATOM 180 CB THR A 12 48.482 5.830 5.490 1.00 0.00 C ATOM 181 OG1 THR A 12 48.264 6.928 6.367 1.00 0.00 O ATOM 182 CG2 THR A 12 47.134 5.097 5.332 1.00 0.00 C ATOM 0 H THR A 12 50.821 6.583 5.838 1.00 0.00 H new ATOM 0 HA THR A 12 49.296 4.593 7.034 1.00 0.00 H new ATOM 0 HB THR A 12 48.825 6.162 4.510 1.00 0.00 H new ATOM 0 HG1 THR A 12 47.556 7.501 6.004 1.00 0.00 H new ATOM 0 HG21 THR A 12 46.388 5.788 4.940 1.00 0.00 H new ATOM 0 HG22 THR A 12 47.253 4.262 4.642 1.00 0.00 H new ATOM 0 HG23 THR A 12 46.808 4.723 6.302 1.00 0.00 H new ATOM 190 N LEU A 13 50.435 3.879 3.976 1.00 0.00 N ATOM 191 CA LEU A 13 50.617 2.844 2.968 1.00 0.00 C ATOM 192 C LEU A 13 51.376 1.657 3.549 1.00 0.00 C ATOM 193 O LEU A 13 50.971 0.505 3.391 1.00 0.00 O ATOM 194 CB LEU A 13 51.371 3.461 1.753 1.00 0.00 C ATOM 195 CG LEU A 13 51.429 2.653 0.431 1.00 0.00 C ATOM 196 CD1 LEU A 13 51.894 3.585 -0.704 1.00 0.00 C ATOM 197 CD2 LEU A 13 52.285 1.376 0.404 1.00 0.00 C ATOM 0 H LEU A 13 50.894 4.756 3.732 1.00 0.00 H new ATOM 0 HA LEU A 13 49.647 2.473 2.636 1.00 0.00 H new ATOM 0 HB2 LEU A 13 50.912 4.425 1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 13 52.396 3.660 2.065 1.00 0.00 H new ATOM 0 HG LEU A 13 50.410 2.286 0.309 1.00 0.00 H new ATOM 0 HD11 LEU A 13 51.938 3.026 -1.639 1.00 0.00 H new ATOM 0 HD12 LEU A 13 51.190 4.411 -0.808 1.00 0.00 H new ATOM 0 HD13 LEU A 13 52.883 3.978 -0.469 1.00 0.00 H new ATOM 0 HD21 LEU A 13 52.228 0.920 -0.585 1.00 0.00 H new ATOM 0 HD22 LEU A 13 53.322 1.628 0.628 1.00 0.00 H new ATOM 0 HD23 LEU A 13 51.913 0.673 1.150 1.00 0.00 H new ATOM 209 N VAL A 14 52.469 1.924 4.305 1.00 0.00 N ATOM 210 CA VAL A 14 53.285 0.920 4.973 1.00 0.00 C ATOM 211 C VAL A 14 52.503 0.145 6.031 1.00 0.00 C ATOM 212 O VAL A 14 52.614 -1.080 6.112 1.00 0.00 O ATOM 213 CB VAL A 14 54.563 1.533 5.543 1.00 0.00 C ATOM 214 CG1 VAL A 14 55.359 0.519 6.390 1.00 0.00 C ATOM 215 CG2 VAL A 14 55.438 2.011 4.366 1.00 0.00 C ATOM 0 H VAL A 14 52.804 2.875 4.462 1.00 0.00 H new ATOM 0 HA VAL A 14 53.579 0.193 4.216 1.00 0.00 H new ATOM 0 HB VAL A 14 54.289 2.363 6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 14 56.260 0.995 6.776 1.00 0.00 H new ATOM 0 HG12 VAL A 14 54.744 0.178 7.222 1.00 0.00 H new ATOM 0 HG13 VAL A 14 55.637 -0.334 5.771 1.00 0.00 H new ATOM 0 HG21 VAL A 14 56.357 2.453 4.752 1.00 0.00 H new ATOM 0 HG22 VAL A 14 55.683 1.163 3.727 1.00 0.00 H new ATOM 0 HG23 VAL A 14 54.893 2.756 3.786 1.00 0.00 H new ATOM 225 N ARG A 15 51.672 0.824 6.862 1.00 0.00 N ATOM 226 CA ARG A 15 50.759 0.151 7.777 1.00 0.00 C ATOM 227 C ARG A 15 49.705 -0.701 7.065 1.00 0.00 C ATOM 228 O ARG A 15 49.476 -1.852 7.439 1.00 0.00 O ATOM 229 CB ARG A 15 50.069 1.168 8.725 1.00 0.00 C ATOM 230 CG ARG A 15 49.133 0.519 9.765 1.00 0.00 C ATOM 231 CD ARG A 15 48.618 1.476 10.852 1.00 0.00 C ATOM 232 NE ARG A 15 47.718 2.515 10.241 1.00 0.00 N ATOM 233 CZ ARG A 15 48.032 3.846 10.169 1.00 0.00 C ATOM 234 NH1 ARG A 15 47.112 4.720 9.669 1.00 0.00 N ATOM 235 NH2 ARG A 15 49.251 4.290 10.586 1.00 0.00 N ATOM 0 H ARG A 15 51.627 1.842 6.905 1.00 0.00 H new ATOM 0 HA ARG A 15 51.375 -0.531 8.363 1.00 0.00 H new ATOM 0 HB2 ARG A 15 50.836 1.740 9.248 1.00 0.00 H new ATOM 0 HB3 ARG A 15 49.496 1.876 8.127 1.00 0.00 H new ATOM 0 HG2 ARG A 15 48.278 0.088 9.245 1.00 0.00 H new ATOM 0 HG3 ARG A 15 49.662 -0.304 10.246 1.00 0.00 H new ATOM 0 HD2 ARG A 15 48.075 0.916 11.613 1.00 0.00 H new ATOM 0 HD3 ARG A 15 49.459 1.959 11.350 1.00 0.00 H new ATOM 0 HE ARG A 15 46.823 2.211 9.858 1.00 0.00 H new ATOM 0 HH11 ARG A 15 46.203 4.380 9.354 1.00 0.00 H new ATOM 0 HH12 ARG A 15 47.333 5.714 9.610 1.00 0.00 H new ATOM 0 HH21 ARG A 15 49.936 3.630 10.954 1.00 0.00 H new ATOM 0 HH22 ARG A 15 49.479 5.283 10.530 1.00 0.00 H new ATOM 249 N LYS A 16 49.080 -0.181 5.978 1.00 0.00 N ATOM 250 CA LYS A 16 48.069 -0.898 5.209 1.00 0.00 C ATOM 251 C LYS A 16 48.565 -2.187 4.578 1.00 0.00 C ATOM 252 O LYS A 16 47.904 -3.217 4.686 1.00 0.00 O ATOM 253 CB LYS A 16 47.502 -0.017 4.059 1.00 0.00 C ATOM 254 CG LYS A 16 46.556 1.117 4.489 1.00 0.00 C ATOM 255 CD LYS A 16 45.151 0.610 4.855 1.00 0.00 C ATOM 256 CE LYS A 16 44.171 1.742 5.159 1.00 0.00 C ATOM 257 NZ LYS A 16 42.847 1.180 5.482 1.00 0.00 N ATOM 0 H LYS A 16 49.275 0.754 5.620 1.00 0.00 H new ATOM 0 HA LYS A 16 47.302 -1.143 5.944 1.00 0.00 H new ATOM 0 HB2 LYS A 16 48.339 0.420 3.515 1.00 0.00 H new ATOM 0 HB3 LYS A 16 46.970 -0.663 3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 16 46.985 1.637 5.345 1.00 0.00 H new ATOM 0 HG3 LYS A 16 46.476 1.844 3.681 1.00 0.00 H new ATOM 0 HD2 LYS A 16 44.761 0.010 4.033 1.00 0.00 H new ATOM 0 HD3 LYS A 16 45.221 -0.046 5.723 1.00 0.00 H new ATOM 0 HE2 LYS A 16 44.537 2.338 5.995 1.00 0.00 H new ATOM 0 HE3 LYS A 16 44.094 2.409 4.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 42.183 1.953 5.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 42.497 0.629 4.672 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 42.926 0.561 6.314 1.00 0.00 H new ATOM 271 N VAL A 17 49.758 -2.200 3.939 1.00 0.00 N ATOM 272 CA VAL A 17 50.242 -3.388 3.242 1.00 0.00 C ATOM 273 C VAL A 17 50.591 -4.548 4.161 1.00 0.00 C ATOM 274 O VAL A 17 50.483 -5.704 3.765 1.00 0.00 O ATOM 275 CB VAL A 17 51.395 -3.102 2.280 1.00 0.00 C ATOM 276 CG1 VAL A 17 50.890 -2.113 1.208 1.00 0.00 C ATOM 277 CG2 VAL A 17 52.645 -2.564 3.004 1.00 0.00 C ATOM 0 H VAL A 17 50.391 -1.401 3.898 1.00 0.00 H new ATOM 0 HA VAL A 17 49.384 -3.701 2.647 1.00 0.00 H new ATOM 0 HB VAL A 17 51.709 -4.034 1.810 1.00 0.00 H new ATOM 0 HG11 VAL A 17 51.696 -1.892 0.508 1.00 0.00 H new ATOM 0 HG12 VAL A 17 50.053 -2.557 0.669 1.00 0.00 H new ATOM 0 HG13 VAL A 17 50.564 -1.190 1.689 1.00 0.00 H new ATOM 0 HG21 VAL A 17 53.435 -2.377 2.276 1.00 0.00 H new ATOM 0 HG22 VAL A 17 52.397 -1.635 3.517 1.00 0.00 H new ATOM 0 HG23 VAL A 17 52.989 -3.299 3.732 1.00 0.00 H new ATOM 287 N GLN A 18 50.995 -4.277 5.424 1.00 0.00 N ATOM 288 CA GLN A 18 51.127 -5.300 6.448 1.00 0.00 C ATOM 289 C GLN A 18 49.792 -5.911 6.867 1.00 0.00 C ATOM 290 O GLN A 18 49.675 -7.126 7.001 1.00 0.00 O ATOM 291 CB GLN A 18 51.842 -4.723 7.694 1.00 0.00 C ATOM 292 CG GLN A 18 53.324 -4.385 7.417 1.00 0.00 C ATOM 293 CD GLN A 18 53.957 -3.712 8.638 1.00 0.00 C ATOM 294 OE1 GLN A 18 54.148 -4.321 9.690 1.00 0.00 O ATOM 295 NE2 GLN A 18 54.284 -2.402 8.488 1.00 0.00 N ATOM 0 H GLN A 18 51.235 -3.339 5.746 1.00 0.00 H new ATOM 0 HA GLN A 18 51.722 -6.099 6.005 1.00 0.00 H new ATOM 0 HB2 GLN A 18 51.322 -3.824 8.024 1.00 0.00 H new ATOM 0 HB3 GLN A 18 51.782 -5.443 8.510 1.00 0.00 H new ATOM 0 HG2 GLN A 18 53.871 -5.295 7.171 1.00 0.00 H new ATOM 0 HG3 GLN A 18 53.397 -3.726 6.552 1.00 0.00 H new ATOM 0 HE21 GLN A 18 54.110 -1.931 7.600 1.00 0.00 H new ATOM 0 HE22 GLN A 18 54.703 -1.889 9.263 1.00 0.00 H new ATOM 304 N ILE A 19 48.751 -5.069 7.080 1.00 0.00 N ATOM 305 CA ILE A 19 47.402 -5.498 7.437 1.00 0.00 C ATOM 306 C ILE A 19 46.711 -6.258 6.308 1.00 0.00 C ATOM 307 O ILE A 19 46.115 -7.313 6.527 1.00 0.00 O ATOM 308 CB ILE A 19 46.552 -4.310 7.906 1.00 0.00 C ATOM 309 CG1 ILE A 19 47.132 -3.715 9.217 1.00 0.00 C ATOM 310 CG2 ILE A 19 45.064 -4.698 8.097 1.00 0.00 C ATOM 311 CD1 ILE A 19 46.497 -2.382 9.634 1.00 0.00 C ATOM 0 H ILE A 19 48.841 -4.056 7.004 1.00 0.00 H new ATOM 0 HA ILE A 19 47.503 -6.196 8.268 1.00 0.00 H new ATOM 0 HB ILE A 19 46.590 -3.552 7.124 1.00 0.00 H new ATOM 0 HG12 ILE A 19 46.997 -4.437 10.022 1.00 0.00 H new ATOM 0 HG13 ILE A 19 48.206 -3.571 9.094 1.00 0.00 H new ATOM 0 HG21 ILE A 19 44.500 -3.826 8.429 1.00 0.00 H new ATOM 0 HG22 ILE A 19 44.657 -5.054 7.151 1.00 0.00 H new ATOM 0 HG23 ILE A 19 44.987 -5.487 8.845 1.00 0.00 H new ATOM 0 HD11 ILE A 19 46.957 -2.033 10.559 1.00 0.00 H new ATOM 0 HD12 ILE A 19 46.655 -1.642 8.849 1.00 0.00 H new ATOM 0 HD13 ILE A 19 45.427 -2.522 9.791 1.00 0.00 H new ATOM 323 N ASN A 20 46.786 -5.741 5.062 1.00 0.00 N ATOM 324 CA ASN A 20 46.099 -6.300 3.910 1.00 0.00 C ATOM 325 C ASN A 20 47.020 -6.592 2.707 1.00 0.00 C ATOM 326 O ASN A 20 47.010 -5.865 1.707 1.00 0.00 O ATOM 327 CB ASN A 20 44.844 -5.419 3.584 1.00 0.00 C ATOM 328 CG ASN A 20 45.039 -3.900 3.452 1.00 0.00 C ATOM 329 OD1 ASN A 20 44.425 -3.139 4.205 1.00 0.00 O ATOM 330 ND2 ASN A 20 45.854 -3.441 2.477 1.00 0.00 N ATOM 0 H ASN A 20 47.337 -4.912 4.840 1.00 0.00 H new ATOM 0 HA ASN A 20 45.744 -7.298 4.167 1.00 0.00 H new ATOM 0 HB2 ASN A 20 44.415 -5.782 2.650 1.00 0.00 H new ATOM 0 HB3 ASN A 20 44.103 -5.593 4.364 1.00 0.00 H new ATOM 0 HD21 ASN A 20 45.977 -2.437 2.346 1.00 0.00 H new ATOM 0 HD22 ASN A 20 46.346 -4.099 1.872 1.00 0.00 H new ATOM 337 N PRO A 21 47.829 -7.671 2.758 1.00 0.00 N ATOM 338 CA PRO A 21 48.956 -7.906 1.851 1.00 0.00 C ATOM 339 C PRO A 21 48.581 -8.345 0.449 1.00 0.00 C ATOM 340 O PRO A 21 49.474 -8.439 -0.387 1.00 0.00 O ATOM 341 CB PRO A 21 49.778 -8.997 2.565 1.00 0.00 C ATOM 342 CG PRO A 21 48.739 -9.782 3.360 1.00 0.00 C ATOM 343 CD PRO A 21 47.808 -8.670 3.837 1.00 0.00 C ATOM 0 HA PRO A 21 49.494 -6.974 1.676 1.00 0.00 H new ATOM 0 HB2 PRO A 21 50.300 -9.635 1.851 1.00 0.00 H new ATOM 0 HB3 PRO A 21 50.535 -8.563 3.218 1.00 0.00 H new ATOM 0 HG2 PRO A 21 48.219 -10.514 2.742 1.00 0.00 H new ATOM 0 HG3 PRO A 21 49.186 -10.326 4.192 1.00 0.00 H new ATOM 0 HD2 PRO A 21 46.799 -9.046 4.008 1.00 0.00 H new ATOM 0 HD3 PRO A 21 48.153 -8.242 4.778 1.00 0.00 H new ATOM 351 N ARG A 22 47.292 -8.627 0.151 1.00 0.00 N ATOM 352 CA ARG A 22 46.797 -8.914 -1.186 1.00 0.00 C ATOM 353 C ARG A 22 46.871 -7.720 -2.135 1.00 0.00 C ATOM 354 O ARG A 22 46.772 -7.859 -3.353 1.00 0.00 O ATOM 355 CB ARG A 22 45.342 -9.472 -1.161 1.00 0.00 C ATOM 356 CG ARG A 22 44.229 -8.535 -0.642 1.00 0.00 C ATOM 357 CD ARG A 22 44.076 -8.513 0.887 1.00 0.00 C ATOM 358 NE ARG A 22 42.975 -7.549 1.214 1.00 0.00 N ATOM 359 CZ ARG A 22 42.204 -7.637 2.340 1.00 0.00 C ATOM 360 NH1 ARG A 22 41.323 -6.632 2.617 1.00 0.00 N ATOM 361 NH2 ARG A 22 42.314 -8.706 3.177 1.00 0.00 N ATOM 0 H ARG A 22 46.561 -8.658 0.862 1.00 0.00 H new ATOM 0 HA ARG A 22 47.469 -9.680 -1.573 1.00 0.00 H new ATOM 0 HB2 ARG A 22 45.081 -9.776 -2.175 1.00 0.00 H new ATOM 0 HB3 ARG A 22 45.337 -10.373 -0.547 1.00 0.00 H new ATOM 0 HG2 ARG A 22 44.433 -7.522 -0.989 1.00 0.00 H new ATOM 0 HG3 ARG A 22 43.280 -8.838 -1.085 1.00 0.00 H new ATOM 0 HD2 ARG A 22 43.839 -9.508 1.263 1.00 0.00 H new ATOM 0 HD3 ARG A 22 45.008 -8.206 1.362 1.00 0.00 H new ATOM 0 HE ARG A 22 42.791 -6.787 0.562 1.00 0.00 H new ATOM 0 HH11 ARG A 22 41.248 -5.832 1.989 1.00 0.00 H new ATOM 0 HH12 ARG A 22 40.740 -6.681 3.452 1.00 0.00 H new ATOM 0 HH21 ARG A 22 42.977 -9.452 2.967 1.00 0.00 H new ATOM 0 HH22 ARG A 22 41.733 -8.760 4.014 1.00 0.00 H new ATOM 375 N THR A 23 47.033 -6.504 -1.567 1.00 0.00 N ATOM 376 CA THR A 23 47.066 -5.226 -2.266 1.00 0.00 C ATOM 377 C THR A 23 48.222 -5.119 -3.248 1.00 0.00 C ATOM 378 O THR A 23 49.385 -5.321 -2.904 1.00 0.00 O ATOM 379 CB THR A 23 47.118 -4.070 -1.280 1.00 0.00 C ATOM 380 OG1 THR A 23 45.968 -4.104 -0.447 1.00 0.00 O ATOM 381 CG2 THR A 23 47.134 -2.686 -1.946 1.00 0.00 C ATOM 0 H THR A 23 47.149 -6.396 -0.559 1.00 0.00 H new ATOM 0 HA THR A 23 46.143 -5.171 -2.843 1.00 0.00 H new ATOM 0 HB THR A 23 48.048 -4.200 -0.727 1.00 0.00 H new ATOM 0 HG1 THR A 23 45.737 -3.193 -0.171 1.00 0.00 H new ATOM 0 HG21 THR A 23 47.171 -1.913 -1.178 1.00 0.00 H new ATOM 0 HG22 THR A 23 48.010 -2.602 -2.589 1.00 0.00 H new ATOM 0 HG23 THR A 23 46.232 -2.560 -2.544 1.00 0.00 H new ATOM 389 N THR A 24 47.904 -4.770 -4.516 1.00 0.00 N ATOM 390 CA THR A 24 48.843 -4.740 -5.636 1.00 0.00 C ATOM 391 C THR A 24 48.863 -3.303 -6.132 1.00 0.00 C ATOM 392 O THR A 24 47.953 -2.534 -5.828 1.00 0.00 O ATOM 393 CB THR A 24 48.442 -5.719 -6.745 1.00 0.00 C ATOM 394 OG1 THR A 24 48.371 -7.038 -6.223 1.00 0.00 O ATOM 395 CG2 THR A 24 49.453 -5.796 -7.910 1.00 0.00 C ATOM 0 H THR A 24 46.959 -4.496 -4.784 1.00 0.00 H new ATOM 0 HA THR A 24 49.836 -5.059 -5.320 1.00 0.00 H new ATOM 0 HB THR A 24 47.488 -5.345 -7.116 1.00 0.00 H new ATOM 0 HG1 THR A 24 48.113 -7.659 -6.936 1.00 0.00 H new ATOM 0 HG21 THR A 24 49.098 -6.510 -8.653 1.00 0.00 H new ATOM 0 HG22 THR A 24 49.554 -4.813 -8.370 1.00 0.00 H new ATOM 0 HG23 THR A 24 50.422 -6.120 -7.530 1.00 0.00 H new ATOM 403 N ALA A 25 49.887 -2.878 -6.918 1.00 0.00 N ATOM 404 CA ALA A 25 50.109 -1.508 -7.374 1.00 0.00 C ATOM 405 C ALA A 25 48.963 -0.913 -8.196 1.00 0.00 C ATOM 406 O ALA A 25 48.802 0.305 -8.276 1.00 0.00 O ATOM 407 CB ALA A 25 51.414 -1.444 -8.196 1.00 0.00 C ATOM 0 H ALA A 25 50.603 -3.520 -7.258 1.00 0.00 H new ATOM 0 HA ALA A 25 50.175 -0.902 -6.470 1.00 0.00 H new ATOM 0 HB1 ALA A 25 51.580 -0.422 -8.536 1.00 0.00 H new ATOM 0 HB2 ALA A 25 52.252 -1.760 -7.574 1.00 0.00 H new ATOM 0 HB3 ALA A 25 51.333 -2.105 -9.059 1.00 0.00 H new ATOM 413 N LYS A 26 48.094 -1.780 -8.760 1.00 0.00 N ATOM 414 CA LYS A 26 46.825 -1.437 -9.376 1.00 0.00 C ATOM 415 C LYS A 26 45.875 -0.743 -8.398 1.00 0.00 C ATOM 416 O LYS A 26 45.204 0.229 -8.739 1.00 0.00 O ATOM 417 CB LYS A 26 46.152 -2.715 -9.935 1.00 0.00 C ATOM 418 CG LYS A 26 44.823 -2.456 -10.662 1.00 0.00 C ATOM 419 CD LYS A 26 44.214 -3.732 -11.263 1.00 0.00 C ATOM 420 CE LYS A 26 42.808 -3.502 -11.813 1.00 0.00 C ATOM 421 NZ LYS A 26 42.348 -4.721 -12.502 1.00 0.00 N ATOM 0 H LYS A 26 48.282 -2.782 -8.792 1.00 0.00 H new ATOM 0 HA LYS A 26 47.034 -0.737 -10.185 1.00 0.00 H new ATOM 0 HB2 LYS A 26 46.841 -3.205 -10.623 1.00 0.00 H new ATOM 0 HB3 LYS A 26 45.975 -3.409 -9.113 1.00 0.00 H new ATOM 0 HG2 LYS A 26 44.112 -2.014 -9.964 1.00 0.00 H new ATOM 0 HG3 LYS A 26 44.985 -1.727 -11.456 1.00 0.00 H new ATOM 0 HD2 LYS A 26 44.859 -4.098 -12.062 1.00 0.00 H new ATOM 0 HD3 LYS A 26 44.180 -4.510 -10.500 1.00 0.00 H new ATOM 0 HE2 LYS A 26 42.125 -3.249 -11.002 1.00 0.00 H new ATOM 0 HE3 LYS A 26 42.809 -2.659 -12.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 41.390 -4.567 -12.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 42.996 -4.943 -13.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 42.333 -5.515 -11.830 1.00 0.00 H new ATOM 435 N ASP A 27 45.807 -1.215 -7.132 1.00 0.00 N ATOM 436 CA ASP A 27 45.029 -0.587 -6.077 1.00 0.00 C ATOM 437 C ASP A 27 45.577 0.796 -5.733 1.00 0.00 C ATOM 438 O ASP A 27 44.828 1.750 -5.530 1.00 0.00 O ATOM 439 CB ASP A 27 45.046 -1.457 -4.800 1.00 0.00 C ATOM 440 CG ASP A 27 44.356 -2.791 -5.043 1.00 0.00 C ATOM 441 OD1 ASP A 27 43.143 -2.789 -5.373 1.00 0.00 O ATOM 442 OD2 ASP A 27 45.061 -3.831 -4.911 1.00 0.00 O ATOM 0 H ASP A 27 46.302 -2.053 -6.826 1.00 0.00 H new ATOM 0 HA ASP A 27 44.008 -0.486 -6.445 1.00 0.00 H new ATOM 0 HB2 ASP A 27 46.075 -1.628 -4.485 1.00 0.00 H new ATOM 0 HB3 ASP A 27 44.548 -0.928 -3.988 1.00 0.00 H new ATOM 447 N LEU A 28 46.926 0.920 -5.666 1.00 0.00 N ATOM 448 CA LEU A 28 47.615 2.157 -5.345 1.00 0.00 C ATOM 449 C LEU A 28 47.375 3.239 -6.376 1.00 0.00 C ATOM 450 O LEU A 28 47.047 4.361 -5.998 1.00 0.00 O ATOM 451 CB LEU A 28 49.155 1.971 -5.187 1.00 0.00 C ATOM 452 CG LEU A 28 49.642 1.300 -3.878 1.00 0.00 C ATOM 453 CD1 LEU A 28 49.370 2.202 -2.668 1.00 0.00 C ATOM 454 CD2 LEU A 28 49.106 -0.116 -3.616 1.00 0.00 C ATOM 0 H LEU A 28 47.560 0.140 -5.839 1.00 0.00 H new ATOM 0 HA LEU A 28 47.192 2.463 -4.388 1.00 0.00 H new ATOM 0 HB2 LEU A 28 49.515 1.378 -6.028 1.00 0.00 H new ATOM 0 HB3 LEU A 28 49.626 2.951 -5.263 1.00 0.00 H new ATOM 0 HG LEU A 28 50.715 1.173 -4.024 1.00 0.00 H new ATOM 0 HD11 LEU A 28 49.720 1.710 -1.761 1.00 0.00 H new ATOM 0 HD12 LEU A 28 49.896 3.148 -2.794 1.00 0.00 H new ATOM 0 HD13 LEU A 28 48.299 2.390 -2.588 1.00 0.00 H new ATOM 0 HD21 LEU A 28 49.510 -0.490 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU A 28 48.018 -0.088 -3.558 1.00 0.00 H new ATOM 0 HD23 LEU A 28 49.410 -0.776 -4.429 1.00 0.00 H new ATOM 466 N VAL A 29 47.454 2.935 -7.697 1.00 0.00 N ATOM 467 CA VAL A 29 47.168 3.929 -8.728 1.00 0.00 C ATOM 468 C VAL A 29 45.733 4.426 -8.670 1.00 0.00 C ATOM 469 O VAL A 29 45.493 5.626 -8.792 1.00 0.00 O ATOM 470 CB VAL A 29 47.563 3.479 -10.145 1.00 0.00 C ATOM 471 CG1 VAL A 29 46.731 2.297 -10.672 1.00 0.00 C ATOM 472 CG2 VAL A 29 47.489 4.679 -11.116 1.00 0.00 C ATOM 0 H VAL A 29 47.712 2.016 -8.056 1.00 0.00 H new ATOM 0 HA VAL A 29 47.813 4.777 -8.496 1.00 0.00 H new ATOM 0 HB VAL A 29 48.588 3.114 -10.085 1.00 0.00 H new ATOM 0 HG11 VAL A 29 47.066 2.035 -11.676 1.00 0.00 H new ATOM 0 HG12 VAL A 29 46.859 1.439 -10.012 1.00 0.00 H new ATOM 0 HG13 VAL A 29 45.678 2.578 -10.702 1.00 0.00 H new ATOM 0 HG21 VAL A 29 47.770 4.354 -12.118 1.00 0.00 H new ATOM 0 HG22 VAL A 29 46.472 5.071 -11.133 1.00 0.00 H new ATOM 0 HG23 VAL A 29 48.173 5.460 -10.783 1.00 0.00 H new ATOM 482 N LYS A 30 44.743 3.540 -8.394 1.00 0.00 N ATOM 483 CA LYS A 30 43.358 3.937 -8.213 1.00 0.00 C ATOM 484 C LYS A 30 43.153 4.873 -7.026 1.00 0.00 C ATOM 485 O LYS A 30 42.497 5.903 -7.169 1.00 0.00 O ATOM 486 CB LYS A 30 42.458 2.690 -8.019 1.00 0.00 C ATOM 487 CG LYS A 30 42.276 1.846 -9.292 1.00 0.00 C ATOM 488 CD LYS A 30 41.522 0.521 -9.048 1.00 0.00 C ATOM 489 CE LYS A 30 40.140 0.678 -8.409 1.00 0.00 C ATOM 490 NZ LYS A 30 39.495 -0.645 -8.298 1.00 0.00 N ATOM 0 H LYS A 30 44.900 2.537 -8.295 1.00 0.00 H new ATOM 0 HA LYS A 30 43.080 4.477 -9.118 1.00 0.00 H new ATOM 0 HB2 LYS A 30 42.887 2.063 -7.238 1.00 0.00 H new ATOM 0 HB3 LYS A 30 41.478 3.013 -7.666 1.00 0.00 H new ATOM 0 HG2 LYS A 30 41.733 2.433 -10.033 1.00 0.00 H new ATOM 0 HG3 LYS A 30 43.256 1.625 -9.715 1.00 0.00 H new ATOM 0 HD2 LYS A 30 41.410 0.002 -10.000 1.00 0.00 H new ATOM 0 HD3 LYS A 30 42.133 -0.116 -8.408 1.00 0.00 H new ATOM 0 HE2 LYS A 30 40.233 1.133 -7.423 1.00 0.00 H new ATOM 0 HE3 LYS A 30 39.523 1.346 -9.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 38.556 -0.538 -7.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 39.393 -1.062 -9.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 40.081 -1.268 -7.707 1.00 0.00 H new ATOM 504 N MET A 31 43.741 4.581 -5.840 1.00 0.00 N ATOM 505 CA MET A 31 43.639 5.469 -4.689 1.00 0.00 C ATOM 506 C MET A 31 44.370 6.795 -4.878 1.00 0.00 C ATOM 507 O MET A 31 43.826 7.864 -4.596 1.00 0.00 O ATOM 508 CB MET A 31 44.188 4.798 -3.399 1.00 0.00 C ATOM 509 CG MET A 31 43.352 3.586 -2.937 1.00 0.00 C ATOM 510 SD MET A 31 43.846 2.864 -1.336 1.00 0.00 S ATOM 511 CE MET A 31 45.605 2.555 -1.673 1.00 0.00 C ATOM 0 H MET A 31 44.286 3.736 -5.670 1.00 0.00 H new ATOM 0 HA MET A 31 42.573 5.672 -4.590 1.00 0.00 H new ATOM 0 HB2 MET A 31 45.215 4.477 -3.574 1.00 0.00 H new ATOM 0 HB3 MET A 31 44.217 5.537 -2.598 1.00 0.00 H new ATOM 0 HG2 MET A 31 42.307 3.889 -2.873 1.00 0.00 H new ATOM 0 HG3 MET A 31 43.413 2.811 -3.701 1.00 0.00 H new ATOM 0 HE1 MET A 31 46.016 1.909 -0.897 1.00 0.00 H new ATOM 0 HE2 MET A 31 45.710 2.069 -2.643 1.00 0.00 H new ATOM 0 HE3 MET A 31 46.146 3.501 -1.681 1.00 0.00 H new ATOM 521 N LEU A 32 45.623 6.750 -5.387 1.00 0.00 N ATOM 522 CA LEU A 32 46.468 7.915 -5.584 1.00 0.00 C ATOM 523 C LEU A 32 45.960 8.862 -6.657 1.00 0.00 C ATOM 524 O LEU A 32 45.923 10.074 -6.442 1.00 0.00 O ATOM 525 CB LEU A 32 47.915 7.472 -5.926 1.00 0.00 C ATOM 526 CG LEU A 32 48.658 6.792 -4.749 1.00 0.00 C ATOM 527 CD1 LEU A 32 49.899 6.034 -5.253 1.00 0.00 C ATOM 528 CD2 LEU A 32 49.059 7.805 -3.662 1.00 0.00 C ATOM 0 H LEU A 32 46.069 5.878 -5.673 1.00 0.00 H new ATOM 0 HA LEU A 32 46.448 8.466 -4.644 1.00 0.00 H new ATOM 0 HB2 LEU A 32 47.884 6.783 -6.770 1.00 0.00 H new ATOM 0 HB3 LEU A 32 48.485 8.344 -6.248 1.00 0.00 H new ATOM 0 HG LEU A 32 47.966 6.079 -4.300 1.00 0.00 H new ATOM 0 HD11 LEU A 32 50.406 5.564 -4.410 1.00 0.00 H new ATOM 0 HD12 LEU A 32 49.593 5.268 -5.965 1.00 0.00 H new ATOM 0 HD13 LEU A 32 50.579 6.732 -5.741 1.00 0.00 H new ATOM 0 HD21 LEU A 32 49.577 7.287 -2.855 1.00 0.00 H new ATOM 0 HD22 LEU A 32 49.719 8.558 -4.092 1.00 0.00 H new ATOM 0 HD23 LEU A 32 48.165 8.288 -3.268 1.00 0.00 H new ATOM 540 N GLU A 33 45.527 8.336 -7.832 1.00 0.00 N ATOM 541 CA GLU A 33 45.023 9.139 -8.932 1.00 0.00 C ATOM 542 C GLU A 33 43.707 9.828 -8.604 1.00 0.00 C ATOM 543 O GLU A 33 43.529 11.003 -8.912 1.00 0.00 O ATOM 544 CB GLU A 33 44.884 8.291 -10.223 1.00 0.00 C ATOM 545 CG GLU A 33 44.492 9.116 -11.472 1.00 0.00 C ATOM 546 CD GLU A 33 44.429 8.263 -12.739 1.00 0.00 C ATOM 547 OE1 GLU A 33 43.574 7.341 -12.790 1.00 0.00 O ATOM 548 OE2 GLU A 33 45.236 8.533 -13.666 1.00 0.00 O ATOM 0 H GLU A 33 45.526 7.334 -8.025 1.00 0.00 H new ATOM 0 HA GLU A 33 45.760 9.924 -9.103 1.00 0.00 H new ATOM 0 HB2 GLU A 33 45.829 7.783 -10.416 1.00 0.00 H new ATOM 0 HB3 GLU A 33 44.134 7.517 -10.060 1.00 0.00 H new ATOM 0 HG2 GLU A 33 43.522 9.585 -11.305 1.00 0.00 H new ATOM 0 HG3 GLU A 33 45.214 9.920 -11.614 1.00 0.00 H new ATOM 555 N GLU A 34 42.760 9.114 -7.942 1.00 0.00 N ATOM 556 CA GLU A 34 41.511 9.681 -7.452 1.00 0.00 C ATOM 557 C GLU A 34 41.721 10.743 -6.383 1.00 0.00 C ATOM 558 O GLU A 34 41.055 11.775 -6.396 1.00 0.00 O ATOM 559 CB GLU A 34 40.568 8.579 -6.895 1.00 0.00 C ATOM 560 CG GLU A 34 39.968 7.646 -7.979 1.00 0.00 C ATOM 561 CD GLU A 34 38.959 8.350 -8.887 1.00 0.00 C ATOM 562 OE1 GLU A 34 37.899 8.783 -8.365 1.00 0.00 O ATOM 563 OE2 GLU A 34 39.234 8.441 -10.111 1.00 0.00 O ATOM 0 H GLU A 34 42.859 8.119 -7.740 1.00 0.00 H new ATOM 0 HA GLU A 34 41.048 10.158 -8.316 1.00 0.00 H new ATOM 0 HB2 GLU A 34 41.120 7.974 -6.176 1.00 0.00 H new ATOM 0 HB3 GLU A 34 39.753 9.056 -6.351 1.00 0.00 H new ATOM 0 HG2 GLU A 34 40.776 7.242 -8.589 1.00 0.00 H new ATOM 0 HG3 GLU A 34 39.482 6.800 -7.493 1.00 0.00 H new ATOM 570 N THR A 35 42.658 10.516 -5.431 1.00 0.00 N ATOM 571 CA THR A 35 43.054 11.505 -4.427 1.00 0.00 C ATOM 572 C THR A 35 43.698 12.731 -5.058 1.00 0.00 C ATOM 573 O THR A 35 43.401 13.864 -4.683 1.00 0.00 O ATOM 574 CB THR A 35 44.007 10.949 -3.376 1.00 0.00 C ATOM 575 OG1 THR A 35 43.422 9.848 -2.693 1.00 0.00 O ATOM 576 CG2 THR A 35 44.351 11.999 -2.300 1.00 0.00 C ATOM 0 H THR A 35 43.158 9.631 -5.347 1.00 0.00 H new ATOM 0 HA THR A 35 42.123 11.786 -3.935 1.00 0.00 H new ATOM 0 HB THR A 35 44.906 10.650 -3.915 1.00 0.00 H new ATOM 0 HG1 THR A 35 43.471 9.049 -3.258 1.00 0.00 H new ATOM 0 HG21 THR A 35 45.033 11.562 -1.570 1.00 0.00 H new ATOM 0 HG22 THR A 35 44.826 12.860 -2.770 1.00 0.00 H new ATOM 0 HG23 THR A 35 43.438 12.318 -1.798 1.00 0.00 H new ATOM 584 N GLY A 36 44.607 12.525 -6.042 1.00 0.00 N ATOM 585 CA GLY A 36 45.361 13.599 -6.675 1.00 0.00 C ATOM 586 C GLY A 36 46.724 13.783 -6.067 1.00 0.00 C ATOM 587 O GLY A 36 47.289 14.874 -6.120 1.00 0.00 O ATOM 0 H GLY A 36 44.828 11.600 -6.410 1.00 0.00 H new ATOM 0 HA2 GLY A 36 45.467 13.386 -7.739 1.00 0.00 H new ATOM 0 HA3 GLY A 36 44.801 14.530 -6.591 1.00 0.00 H new ATOM 591 N THR A 37 47.300 12.718 -5.468 1.00 0.00 N ATOM 592 CA THR A 37 48.569 12.809 -4.749 1.00 0.00 C ATOM 593 C THR A 37 49.661 12.371 -5.708 1.00 0.00 C ATOM 594 O THR A 37 49.577 11.308 -6.325 1.00 0.00 O ATOM 595 CB THR A 37 48.643 11.941 -3.496 1.00 0.00 C ATOM 596 OG1 THR A 37 47.582 12.246 -2.606 1.00 0.00 O ATOM 597 CG2 THR A 37 49.926 12.213 -2.686 1.00 0.00 C ATOM 0 H THR A 37 46.894 11.782 -5.474 1.00 0.00 H new ATOM 0 HA THR A 37 48.681 13.839 -4.410 1.00 0.00 H new ATOM 0 HB THR A 37 48.605 10.911 -3.852 1.00 0.00 H new ATOM 0 HG1 THR A 37 47.648 11.677 -1.811 1.00 0.00 H new ATOM 0 HG21 THR A 37 49.940 11.575 -1.802 1.00 0.00 H new ATOM 0 HG22 THR A 37 50.798 11.998 -3.303 1.00 0.00 H new ATOM 0 HG23 THR A 37 49.948 13.259 -2.379 1.00 0.00 H new ATOM 605 N LYS A 38 50.732 13.183 -5.870 1.00 0.00 N ATOM 606 CA LYS A 38 51.757 12.967 -6.879 1.00 0.00 C ATOM 607 C LYS A 38 52.815 11.968 -6.427 1.00 0.00 C ATOM 608 O LYS A 38 53.925 12.325 -6.036 1.00 0.00 O ATOM 609 CB LYS A 38 52.439 14.305 -7.272 1.00 0.00 C ATOM 610 CG LYS A 38 51.499 15.331 -7.937 1.00 0.00 C ATOM 611 CD LYS A 38 51.019 14.916 -9.340 1.00 0.00 C ATOM 612 CE LYS A 38 50.174 15.994 -10.021 1.00 0.00 C ATOM 613 NZ LYS A 38 49.791 15.545 -11.373 1.00 0.00 N ATOM 0 H LYS A 38 50.896 14.008 -5.293 1.00 0.00 H new ATOM 0 HA LYS A 38 51.251 12.548 -7.749 1.00 0.00 H new ATOM 0 HB2 LYS A 38 52.872 14.754 -6.378 1.00 0.00 H new ATOM 0 HB3 LYS A 38 53.263 14.092 -7.953 1.00 0.00 H new ATOM 0 HG2 LYS A 38 50.630 15.483 -7.296 1.00 0.00 H new ATOM 0 HG3 LYS A 38 52.014 16.289 -8.008 1.00 0.00 H new ATOM 0 HD2 LYS A 38 51.885 14.692 -9.963 1.00 0.00 H new ATOM 0 HD3 LYS A 38 50.436 13.999 -9.263 1.00 0.00 H new ATOM 0 HE2 LYS A 38 49.282 16.198 -9.429 1.00 0.00 H new ATOM 0 HE3 LYS A 38 50.736 16.926 -10.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 49.217 16.280 -11.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 50.648 15.371 -11.937 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 49.238 14.667 -11.304 1.00 0.00 H new ATOM 627 N VAL A 39 52.462 10.669 -6.489 1.00 0.00 N ATOM 628 CA VAL A 39 53.302 9.541 -6.119 1.00 0.00 C ATOM 629 C VAL A 39 53.545 8.707 -7.368 1.00 0.00 C ATOM 630 O VAL A 39 52.629 8.432 -8.140 1.00 0.00 O ATOM 631 CB VAL A 39 52.674 8.694 -5.016 1.00 0.00 C ATOM 632 CG1 VAL A 39 53.543 7.470 -4.666 1.00 0.00 C ATOM 633 CG2 VAL A 39 52.485 9.557 -3.754 1.00 0.00 C ATOM 0 H VAL A 39 51.540 10.377 -6.814 1.00 0.00 H new ATOM 0 HA VAL A 39 54.245 9.913 -5.718 1.00 0.00 H new ATOM 0 HB VAL A 39 51.713 8.332 -5.381 1.00 0.00 H new ATOM 0 HG11 VAL A 39 53.060 6.894 -3.877 1.00 0.00 H new ATOM 0 HG12 VAL A 39 53.663 6.844 -5.550 1.00 0.00 H new ATOM 0 HG13 VAL A 39 54.522 7.805 -4.323 1.00 0.00 H new ATOM 0 HG21 VAL A 39 52.036 8.954 -2.965 1.00 0.00 H new ATOM 0 HG22 VAL A 39 53.453 9.930 -3.420 1.00 0.00 H new ATOM 0 HG23 VAL A 39 51.831 10.399 -3.983 1.00 0.00 H new ATOM 643 N SER A 40 54.816 8.313 -7.622 1.00 0.00 N ATOM 644 CA SER A 40 55.203 7.553 -8.803 1.00 0.00 C ATOM 645 C SER A 40 54.850 6.071 -8.701 1.00 0.00 C ATOM 646 O SER A 40 54.912 5.452 -7.639 1.00 0.00 O ATOM 647 CB SER A 40 56.725 7.710 -9.097 1.00 0.00 C ATOM 648 OG SER A 40 57.155 6.995 -10.259 1.00 0.00 O ATOM 0 H SER A 40 55.597 8.522 -7.000 1.00 0.00 H new ATOM 0 HA SER A 40 54.627 7.971 -9.629 1.00 0.00 H new ATOM 0 HB2 SER A 40 56.956 8.768 -9.224 1.00 0.00 H new ATOM 0 HB3 SER A 40 57.292 7.361 -8.234 1.00 0.00 H new ATOM 0 HG SER A 40 58.116 7.134 -10.391 1.00 0.00 H new ATOM 654 N ILE A 41 54.495 5.460 -9.858 1.00 0.00 N ATOM 655 CA ILE A 41 54.191 4.044 -10.022 1.00 0.00 C ATOM 656 C ILE A 41 55.419 3.190 -9.723 1.00 0.00 C ATOM 657 O ILE A 41 55.348 2.159 -9.055 1.00 0.00 O ATOM 658 CB ILE A 41 53.643 3.745 -11.420 1.00 0.00 C ATOM 659 CG1 ILE A 41 52.328 4.522 -11.701 1.00 0.00 C ATOM 660 CG2 ILE A 41 53.410 2.226 -11.621 1.00 0.00 C ATOM 661 CD1 ILE A 41 51.175 4.230 -10.731 1.00 0.00 C ATOM 0 H ILE A 41 54.413 5.977 -10.733 1.00 0.00 H new ATOM 0 HA ILE A 41 53.412 3.787 -9.304 1.00 0.00 H new ATOM 0 HB ILE A 41 54.398 4.081 -12.131 1.00 0.00 H new ATOM 0 HG12 ILE A 41 52.543 5.590 -11.673 1.00 0.00 H new ATOM 0 HG13 ILE A 41 51.997 4.290 -12.713 1.00 0.00 H new ATOM 0 HG21 ILE A 41 53.021 2.047 -12.623 1.00 0.00 H new ATOM 0 HG22 ILE A 41 54.353 1.694 -11.498 1.00 0.00 H new ATOM 0 HG23 ILE A 41 52.692 1.867 -10.884 1.00 0.00 H new ATOM 0 HD11 ILE A 41 50.304 4.821 -11.013 1.00 0.00 H new ATOM 0 HD12 ILE A 41 50.923 3.170 -10.773 1.00 0.00 H new ATOM 0 HD13 ILE A 41 51.478 4.491 -9.717 1.00 0.00 H new ATOM 673 N SER A 42 56.604 3.625 -10.214 1.00 0.00 N ATOM 674 CA SER A 42 57.870 2.924 -10.047 1.00 0.00 C ATOM 675 C SER A 42 58.274 2.808 -8.578 1.00 0.00 C ATOM 676 O SER A 42 58.670 1.740 -8.111 1.00 0.00 O ATOM 677 CB SER A 42 58.977 3.636 -10.877 1.00 0.00 C ATOM 678 OG SER A 42 60.234 2.968 -10.816 1.00 0.00 O ATOM 0 H SER A 42 56.693 4.491 -10.745 1.00 0.00 H new ATOM 0 HA SER A 42 57.744 1.906 -10.417 1.00 0.00 H new ATOM 0 HB2 SER A 42 58.657 3.703 -11.917 1.00 0.00 H new ATOM 0 HB3 SER A 42 59.096 4.657 -10.514 1.00 0.00 H new ATOM 0 HG SER A 42 60.942 3.576 -11.115 1.00 0.00 H new ATOM 684 N THR A 43 58.134 3.906 -7.793 1.00 0.00 N ATOM 685 CA THR A 43 58.442 3.915 -6.367 1.00 0.00 C ATOM 686 C THR A 43 57.501 3.077 -5.523 1.00 0.00 C ATOM 687 O THR A 43 57.964 2.385 -4.616 1.00 0.00 O ATOM 688 CB THR A 43 58.562 5.316 -5.765 1.00 0.00 C ATOM 689 OG1 THR A 43 57.393 6.109 -5.946 1.00 0.00 O ATOM 690 CG2 THR A 43 59.745 6.056 -6.417 1.00 0.00 C ATOM 0 H THR A 43 57.803 4.804 -8.145 1.00 0.00 H new ATOM 0 HA THR A 43 59.426 3.448 -6.331 1.00 0.00 H new ATOM 0 HB THR A 43 58.711 5.178 -4.694 1.00 0.00 H new ATOM 0 HG1 THR A 43 56.757 5.628 -6.516 1.00 0.00 H new ATOM 0 HG21 THR A 43 59.831 7.054 -5.988 1.00 0.00 H new ATOM 0 HG22 THR A 43 60.666 5.502 -6.234 1.00 0.00 H new ATOM 0 HG23 THR A 43 59.577 6.136 -7.491 1.00 0.00 H new ATOM 698 N VAL A 44 56.167 3.074 -5.800 1.00 0.00 N ATOM 699 CA VAL A 44 55.259 2.181 -5.079 1.00 0.00 C ATOM 700 C VAL A 44 55.520 0.718 -5.398 1.00 0.00 C ATOM 701 O VAL A 44 55.467 -0.126 -4.508 1.00 0.00 O ATOM 702 CB VAL A 44 53.759 2.483 -5.218 1.00 0.00 C ATOM 703 CG1 VAL A 44 53.496 3.898 -4.671 1.00 0.00 C ATOM 704 CG2 VAL A 44 53.227 2.338 -6.653 1.00 0.00 C ATOM 0 H VAL A 44 55.721 3.667 -6.499 1.00 0.00 H new ATOM 0 HA VAL A 44 55.501 2.386 -4.036 1.00 0.00 H new ATOM 0 HB VAL A 44 53.214 1.738 -4.639 1.00 0.00 H new ATOM 0 HG11 VAL A 44 52.435 4.132 -4.761 1.00 0.00 H new ATOM 0 HG12 VAL A 44 53.790 3.943 -3.622 1.00 0.00 H new ATOM 0 HG13 VAL A 44 54.077 4.623 -5.242 1.00 0.00 H new ATOM 0 HG21 VAL A 44 52.162 2.567 -6.671 1.00 0.00 H new ATOM 0 HG22 VAL A 44 53.758 3.028 -7.309 1.00 0.00 H new ATOM 0 HG23 VAL A 44 53.384 1.316 -6.998 1.00 0.00 H new ATOM 714 N LYS A 45 55.861 0.375 -6.665 1.00 0.00 N ATOM 715 CA LYS A 45 56.168 -0.987 -7.056 1.00 0.00 C ATOM 716 C LYS A 45 57.386 -1.570 -6.343 1.00 0.00 C ATOM 717 O LYS A 45 57.325 -2.683 -5.813 1.00 0.00 O ATOM 718 CB LYS A 45 56.358 -1.050 -8.592 1.00 0.00 C ATOM 719 CG LYS A 45 56.634 -2.460 -9.137 1.00 0.00 C ATOM 720 CD LYS A 45 56.697 -2.504 -10.674 1.00 0.00 C ATOM 721 CE LYS A 45 57.084 -3.878 -11.225 1.00 0.00 C ATOM 722 NZ LYS A 45 58.533 -4.098 -11.050 1.00 0.00 N ATOM 0 H LYS A 45 55.925 1.047 -7.429 1.00 0.00 H new ATOM 0 HA LYS A 45 55.322 -1.604 -6.752 1.00 0.00 H new ATOM 0 HB2 LYS A 45 55.463 -0.656 -9.074 1.00 0.00 H new ATOM 0 HB3 LYS A 45 57.185 -0.397 -8.871 1.00 0.00 H new ATOM 0 HG2 LYS A 45 57.577 -2.824 -8.729 1.00 0.00 H new ATOM 0 HG3 LYS A 45 55.854 -3.138 -8.790 1.00 0.00 H new ATOM 0 HD2 LYS A 45 55.726 -2.218 -11.079 1.00 0.00 H new ATOM 0 HD3 LYS A 45 57.418 -1.764 -11.022 1.00 0.00 H new ATOM 0 HE2 LYS A 45 56.524 -4.658 -10.709 1.00 0.00 H new ATOM 0 HE3 LYS A 45 56.822 -3.943 -12.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 58.790 -5.033 -11.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 59.060 -3.362 -11.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 58.771 -4.054 -10.039 1.00 0.00 H new ATOM 736 N ARG A 46 58.511 -0.819 -6.251 1.00 0.00 N ATOM 737 CA ARG A 46 59.662 -1.245 -5.472 1.00 0.00 C ATOM 738 C ARG A 46 59.439 -1.356 -3.972 1.00 0.00 C ATOM 739 O ARG A 46 59.853 -2.351 -3.381 1.00 0.00 O ATOM 740 CB ARG A 46 60.902 -0.362 -5.753 1.00 0.00 C ATOM 741 CG ARG A 46 61.532 -0.664 -7.126 1.00 0.00 C ATOM 742 CD ARG A 46 62.710 0.258 -7.455 1.00 0.00 C ATOM 743 NE ARG A 46 62.143 1.480 -8.108 1.00 0.00 N ATOM 744 CZ ARG A 46 62.692 2.727 -8.013 1.00 0.00 C ATOM 745 NH1 ARG A 46 62.090 3.743 -8.693 1.00 0.00 N ATOM 746 NH2 ARG A 46 63.810 2.949 -7.272 1.00 0.00 N ATOM 0 H ARG A 46 58.629 0.083 -6.713 1.00 0.00 H new ATOM 0 HA ARG A 46 59.839 -2.263 -5.819 1.00 0.00 H new ATOM 0 HB2 ARG A 46 60.615 0.689 -5.710 1.00 0.00 H new ATOM 0 HB3 ARG A 46 61.645 -0.522 -4.971 1.00 0.00 H new ATOM 0 HG2 ARG A 46 61.871 -1.700 -7.145 1.00 0.00 H new ATOM 0 HG3 ARG A 46 60.771 -0.563 -7.900 1.00 0.00 H new ATOM 0 HD2 ARG A 46 63.256 0.523 -6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 46 63.416 -0.241 -8.119 1.00 0.00 H new ATOM 0 HE ARG A 46 61.292 1.374 -8.660 1.00 0.00 H new ATOM 0 HH11 ARG A 46 61.256 3.560 -9.251 1.00 0.00 H new ATOM 0 HH12 ARG A 46 62.473 4.687 -8.644 1.00 0.00 H new ATOM 0 HH21 ARG A 46 64.254 2.177 -6.775 1.00 0.00 H new ATOM 0 HH22 ARG A 46 64.205 3.888 -7.213 1.00 0.00 H new ATOM 760 N VAL A 47 58.756 -0.389 -3.302 1.00 0.00 N ATOM 761 CA VAL A 47 58.494 -0.509 -1.866 1.00 0.00 C ATOM 762 C VAL A 47 57.565 -1.678 -1.537 1.00 0.00 C ATOM 763 O VAL A 47 57.788 -2.396 -0.560 1.00 0.00 O ATOM 764 CB VAL A 47 58.029 0.807 -1.222 1.00 0.00 C ATOM 765 CG1 VAL A 47 56.595 1.198 -1.614 1.00 0.00 C ATOM 766 CG2 VAL A 47 58.190 0.741 0.309 1.00 0.00 C ATOM 0 H VAL A 47 58.389 0.459 -3.733 1.00 0.00 H new ATOM 0 HA VAL A 47 59.457 -0.738 -1.410 1.00 0.00 H new ATOM 0 HB VAL A 47 58.672 1.595 -1.613 1.00 0.00 H new ATOM 0 HG11 VAL A 47 56.327 2.135 -1.127 1.00 0.00 H new ATOM 0 HG12 VAL A 47 56.534 1.321 -2.695 1.00 0.00 H new ATOM 0 HG13 VAL A 47 55.905 0.415 -1.298 1.00 0.00 H new ATOM 0 HG21 VAL A 47 57.857 1.680 0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 47 57.589 -0.079 0.703 1.00 0.00 H new ATOM 0 HG23 VAL A 47 59.238 0.575 0.558 1.00 0.00 H new ATOM 776 N LEU A 48 56.541 -1.961 -2.387 1.00 0.00 N ATOM 777 CA LEU A 48 55.709 -3.153 -2.273 1.00 0.00 C ATOM 778 C LEU A 48 56.492 -4.443 -2.437 1.00 0.00 C ATOM 779 O LEU A 48 56.328 -5.368 -1.644 1.00 0.00 O ATOM 780 CB LEU A 48 54.557 -3.134 -3.315 1.00 0.00 C ATOM 781 CG LEU A 48 53.447 -2.104 -3.009 1.00 0.00 C ATOM 782 CD1 LEU A 48 52.542 -1.867 -4.228 1.00 0.00 C ATOM 783 CD2 LEU A 48 52.580 -2.580 -1.838 1.00 0.00 C ATOM 0 H LEU A 48 56.283 -1.356 -3.167 1.00 0.00 H new ATOM 0 HA LEU A 48 55.302 -3.129 -1.262 1.00 0.00 H new ATOM 0 HB2 LEU A 48 54.975 -2.920 -4.299 1.00 0.00 H new ATOM 0 HB3 LEU A 48 54.112 -4.128 -3.367 1.00 0.00 H new ATOM 0 HG LEU A 48 53.943 -1.168 -2.750 1.00 0.00 H new ATOM 0 HD11 LEU A 48 51.774 -1.137 -3.974 1.00 0.00 H new ATOM 0 HD12 LEU A 48 53.140 -1.491 -5.058 1.00 0.00 H new ATOM 0 HD13 LEU A 48 52.069 -2.805 -4.518 1.00 0.00 H new ATOM 0 HD21 LEU A 48 51.804 -1.842 -1.637 1.00 0.00 H new ATOM 0 HD22 LEU A 48 52.117 -3.534 -2.092 1.00 0.00 H new ATOM 0 HD23 LEU A 48 53.202 -2.703 -0.951 1.00 0.00 H new ATOM 795 N TYR A 49 57.403 -4.526 -3.435 1.00 0.00 N ATOM 796 CA TYR A 49 58.294 -5.662 -3.618 1.00 0.00 C ATOM 797 C TYR A 49 59.235 -5.868 -2.427 1.00 0.00 C ATOM 798 O TYR A 49 59.356 -6.984 -1.918 1.00 0.00 O ATOM 799 CB TYR A 49 59.068 -5.474 -4.957 1.00 0.00 C ATOM 800 CG TYR A 49 60.021 -6.597 -5.285 1.00 0.00 C ATOM 801 CD1 TYR A 49 59.548 -7.902 -5.502 1.00 0.00 C ATOM 802 CD2 TYR A 49 61.393 -6.333 -5.446 1.00 0.00 C ATOM 803 CE1 TYR A 49 60.433 -8.931 -5.853 1.00 0.00 C ATOM 804 CE2 TYR A 49 62.275 -7.356 -5.820 1.00 0.00 C ATOM 805 CZ TYR A 49 61.796 -8.656 -6.020 1.00 0.00 C ATOM 806 OH TYR A 49 62.677 -9.686 -6.410 1.00 0.00 O ATOM 0 H TYR A 49 57.530 -3.793 -4.133 1.00 0.00 H new ATOM 0 HA TYR A 49 57.700 -6.575 -3.670 1.00 0.00 H new ATOM 0 HB2 TYR A 49 58.348 -5.375 -5.769 1.00 0.00 H new ATOM 0 HB3 TYR A 49 59.627 -4.540 -4.912 1.00 0.00 H new ATOM 0 HD1 TYR A 49 58.494 -8.114 -5.398 1.00 0.00 H new ATOM 0 HD2 TYR A 49 61.770 -5.335 -5.280 1.00 0.00 H new ATOM 0 HE1 TYR A 49 60.064 -9.936 -5.995 1.00 0.00 H new ATOM 0 HE2 TYR A 49 63.325 -7.141 -5.954 1.00 0.00 H new ATOM 0 HH TYR A 49 63.587 -9.329 -6.482 1.00 0.00 H new ATOM 816 N ARG A 50 59.884 -4.790 -1.917 1.00 0.00 N ATOM 817 CA ARG A 50 60.740 -4.872 -0.742 1.00 0.00 C ATOM 818 C ARG A 50 60.003 -5.279 0.525 1.00 0.00 C ATOM 819 O ARG A 50 60.463 -6.161 1.247 1.00 0.00 O ATOM 820 CB ARG A 50 61.461 -3.528 -0.464 1.00 0.00 C ATOM 821 CG ARG A 50 62.552 -3.173 -1.494 1.00 0.00 C ATOM 822 CD ARG A 50 63.216 -1.811 -1.234 1.00 0.00 C ATOM 823 NE ARG A 50 63.863 -1.835 0.120 1.00 0.00 N ATOM 824 CZ ARG A 50 64.531 -0.757 0.632 1.00 0.00 C ATOM 825 NH1 ARG A 50 64.706 0.362 -0.124 1.00 0.00 N ATOM 826 NH2 ARG A 50 65.018 -0.815 1.904 1.00 0.00 N ATOM 0 H ARG A 50 59.819 -3.854 -2.317 1.00 0.00 H new ATOM 0 HA ARG A 50 61.462 -5.651 -0.986 1.00 0.00 H new ATOM 0 HB2 ARG A 50 60.721 -2.728 -0.445 1.00 0.00 H new ATOM 0 HB3 ARG A 50 61.912 -3.568 0.527 1.00 0.00 H new ATOM 0 HG2 ARG A 50 63.317 -3.950 -1.485 1.00 0.00 H new ATOM 0 HG3 ARG A 50 62.113 -3.170 -2.492 1.00 0.00 H new ATOM 0 HD2 ARG A 50 63.959 -1.601 -2.003 1.00 0.00 H new ATOM 0 HD3 ARG A 50 62.474 -1.014 -1.283 1.00 0.00 H new ATOM 0 HE ARG A 50 63.802 -2.686 0.679 1.00 0.00 H new ATOM 0 HH11 ARG A 50 64.338 0.398 -1.075 1.00 0.00 H new ATOM 0 HH12 ARG A 50 65.205 1.164 0.261 1.00 0.00 H new ATOM 0 HH21 ARG A 50 64.883 -1.657 2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 50 65.518 -0.017 2.296 1.00 0.00 H new ATOM 840 N HIS A 51 58.820 -4.688 0.806 1.00 0.00 N ATOM 841 CA HIS A 51 57.994 -5.042 1.954 1.00 0.00 C ATOM 842 C HIS A 51 57.360 -6.419 1.872 1.00 0.00 C ATOM 843 O HIS A 51 57.172 -7.074 2.894 1.00 0.00 O ATOM 844 CB HIS A 51 56.909 -3.975 2.235 1.00 0.00 C ATOM 845 CG HIS A 51 57.509 -2.688 2.743 1.00 0.00 C ATOM 846 ND1 HIS A 51 58.787 -2.395 3.123 1.00 0.00 N flip ATOM 847 CD2 HIS A 51 56.790 -1.532 2.948 1.00 0.00 C flip ATOM 848 CE1 HIS A 51 58.880 -1.084 3.550 1.00 0.00 C flip ATOM 849 NE2 HIS A 51 57.660 -0.607 3.428 1.00 0.00 N flip ATOM 0 H HIS A 51 58.419 -3.947 0.230 1.00 0.00 H new ATOM 0 HA HIS A 51 58.693 -5.074 2.790 1.00 0.00 H new ATOM 0 HB2 HIS A 51 56.347 -3.779 1.322 1.00 0.00 H new ATOM 0 HB3 HIS A 51 56.201 -4.361 2.969 1.00 0.00 H new ATOM 0 HD1 HIS A 51 59.566 -3.053 3.096 1.00 0.00 H new ATOM 0 HD2 HIS A 51 55.736 -1.389 2.762 1.00 0.00 H new ATOM 0 HE1 HIS A 51 59.759 -0.566 3.905 1.00 0.00 H new ATOM 857 N ASN A 52 57.003 -6.916 0.663 1.00 0.00 N ATOM 858 CA ASN A 52 56.596 -8.301 0.475 1.00 0.00 C ATOM 859 C ASN A 52 57.737 -9.270 0.796 1.00 0.00 C ATOM 860 O ASN A 52 57.510 -10.280 1.458 1.00 0.00 O ATOM 861 CB ASN A 52 56.087 -8.504 -0.989 1.00 0.00 C ATOM 862 CG ASN A 52 55.444 -9.855 -1.362 1.00 0.00 C ATOM 863 OD1 ASN A 52 55.021 -10.015 -2.509 1.00 0.00 O ATOM 864 ND2 ASN A 52 55.359 -10.832 -0.426 1.00 0.00 N ATOM 0 H ASN A 52 56.994 -6.361 -0.193 1.00 0.00 H new ATOM 0 HA ASN A 52 55.784 -8.520 1.169 1.00 0.00 H new ATOM 0 HB2 ASN A 52 55.359 -7.721 -1.199 1.00 0.00 H new ATOM 0 HB3 ASN A 52 56.931 -8.342 -1.659 1.00 0.00 H new ATOM 0 HD21 ASN A 52 54.936 -11.730 -0.663 1.00 0.00 H new ATOM 0 HD22 ASN A 52 55.718 -10.670 0.515 1.00 0.00 H new