USER MOD reduce.3.24.130724 H: found=0, std=0, add=287, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 288 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-1.6!) USER MOD Single : A 37 SER OG : rot 73:sc= 0.792 USER MOD Single : A 40 CYS SG : rot 180:sc= -0.739 USER MOD Single : A 42 CYS SG : rot 67:sc= 0.113 USER MOD Single : A 43 LYS NZ :NH3+ -172:sc= -1.64 (180deg=-1.99) USER MOD Single : A 45 ASN : amide:sc= -3.12! C(o=-3.1!,f=-2.8!) USER MOD ----------------------------------------------------------------- ATOM 191 N TYR A 13 -3.049 -18.634 3.724 1.00 0.00 N ATOM 192 CA TYR A 13 -3.091 -17.177 3.781 1.00 0.00 C ATOM 193 C TYR A 13 -2.689 -16.571 2.439 1.00 0.00 C ATOM 194 O TYR A 13 -2.108 -15.491 2.392 1.00 0.00 O ATOM 195 CB TYR A 13 -2.131 -16.678 4.862 1.00 0.00 C ATOM 196 CG TYR A 13 -2.487 -17.307 6.188 1.00 0.00 C ATOM 197 CD1 TYR A 13 -3.576 -16.822 6.923 1.00 0.00 C ATOM 198 CD2 TYR A 13 -1.725 -18.371 6.684 1.00 0.00 C ATOM 199 CE1 TYR A 13 -3.903 -17.403 8.154 1.00 0.00 C ATOM 200 CE2 TYR A 13 -2.053 -18.951 7.916 1.00 0.00 C ATOM 201 CZ TYR A 13 -3.142 -18.467 8.651 1.00 0.00 C ATOM 202 OH TYR A 13 -3.465 -19.041 9.863 1.00 0.00 O ATOM 0 HA TYR A 13 -4.111 -16.872 4.015 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -1.104 -16.928 4.594 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.185 -15.592 4.937 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.163 -16.000 6.540 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.885 -18.744 6.117 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.743 -17.030 8.721 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.465 -19.772 8.299 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.837 -19.767 10.059 1.00 0.00 H new ATOM 212 N GLN A 14 -2.986 -17.277 1.357 1.00 0.00 N ATOM 213 CA GLN A 14 -2.624 -16.804 0.023 1.00 0.00 C ATOM 214 C GLN A 14 -3.085 -15.366 -0.213 1.00 0.00 C ATOM 215 O GLN A 14 -2.329 -14.543 -0.729 1.00 0.00 O ATOM 216 CB GLN A 14 -3.263 -17.707 -1.034 1.00 0.00 C ATOM 217 CG GLN A 14 -2.863 -19.162 -0.786 1.00 0.00 C ATOM 218 CD GLN A 14 -3.499 -20.062 -1.840 1.00 0.00 C ATOM 219 OE1 GLN A 14 -4.468 -19.667 -2.489 1.00 0.00 O ATOM 220 NE2 GLN A 14 -3.011 -21.252 -2.051 1.00 0.00 N ATOM 0 H GLN A 14 -3.473 -18.173 1.373 1.00 0.00 H new ATOM 0 HA GLN A 14 -1.537 -16.834 -0.053 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.348 -17.608 -1.001 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.945 -17.398 -2.030 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.778 -19.260 -0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.182 -19.471 0.209 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.208 -21.577 -1.512 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.432 -21.858 -2.755 1.00 0.00 H new ATOM 229 N SER A 15 -4.330 -15.073 0.141 1.00 0.00 N ATOM 230 CA SER A 15 -4.876 -13.732 -0.067 1.00 0.00 C ATOM 231 C SER A 15 -4.506 -12.778 1.070 1.00 0.00 C ATOM 232 O SER A 15 -4.350 -11.577 0.849 1.00 0.00 O ATOM 233 CB SER A 15 -6.396 -13.811 -0.186 1.00 0.00 C ATOM 234 OG SER A 15 -6.951 -14.126 1.086 1.00 0.00 O ATOM 0 H SER A 15 -4.977 -15.735 0.569 1.00 0.00 H new ATOM 0 HA SER A 15 -4.443 -13.339 -0.987 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.794 -12.862 -0.544 1.00 0.00 H new ATOM 0 HB3 SER A 15 -6.676 -14.570 -0.916 1.00 0.00 H new ATOM 0 HG SER A 15 -7.927 -14.176 1.014 1.00 0.00 H new ATOM 240 N LEU A 16 -4.387 -13.307 2.284 1.00 0.00 N ATOM 241 CA LEU A 16 -4.060 -12.471 3.439 1.00 0.00 C ATOM 242 C LEU A 16 -2.567 -12.145 3.507 1.00 0.00 C ATOM 243 O LEU A 16 -2.156 -11.287 4.287 1.00 0.00 O ATOM 244 CB LEU A 16 -4.485 -13.171 4.732 1.00 0.00 C ATOM 245 CG LEU A 16 -4.833 -12.123 5.792 1.00 0.00 C ATOM 246 CD1 LEU A 16 -6.306 -11.733 5.659 1.00 0.00 C ATOM 247 CD2 LEU A 16 -4.591 -12.705 7.187 1.00 0.00 C ATOM 0 H LEU A 16 -4.510 -14.297 2.495 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.605 -11.534 3.325 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -5.346 -13.813 4.544 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.681 -13.813 5.091 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.206 -11.243 5.649 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.554 -10.987 6.414 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.485 -11.319 4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.930 -12.615 5.802 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.839 -11.958 7.941 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -5.218 -13.585 7.328 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.543 -12.987 7.287 1.00 0.00 H new ATOM 259 N GLN A 17 -1.755 -12.830 2.705 1.00 0.00 N ATOM 260 CA GLN A 17 -0.313 -12.583 2.720 1.00 0.00 C ATOM 261 C GLN A 17 0.008 -11.164 2.253 1.00 0.00 C ATOM 262 O GLN A 17 0.721 -10.427 2.933 1.00 0.00 O ATOM 263 CB GLN A 17 0.414 -13.593 1.825 1.00 0.00 C ATOM 264 CG GLN A 17 1.911 -13.589 2.150 1.00 0.00 C ATOM 265 CD GLN A 17 2.662 -14.450 1.139 1.00 0.00 C ATOM 266 OE1 GLN A 17 2.053 -15.008 0.227 1.00 0.00 O ATOM 267 NE2 GLN A 17 3.954 -14.595 1.246 1.00 0.00 N ATOM 0 H GLN A 17 -2.062 -13.547 2.048 1.00 0.00 H new ATOM 0 HA GLN A 17 0.031 -12.698 3.748 1.00 0.00 H new ATOM 0 HB2 GLN A 17 0.002 -14.591 1.977 1.00 0.00 H new ATOM 0 HB3 GLN A 17 0.259 -13.341 0.776 1.00 0.00 H new ATOM 0 HG2 GLN A 17 2.294 -12.569 2.128 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.075 -13.970 3.158 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.458 -14.132 2.002 1.00 0.00 H new ATOM 0 HE22 GLN A 17 4.460 -15.171 0.573 1.00 0.00 H new ATOM 276 N ILE A 18 -0.512 -10.789 1.088 1.00 0.00 N ATOM 277 CA ILE A 18 -0.258 -9.455 0.544 1.00 0.00 C ATOM 278 C ILE A 18 -1.363 -8.479 0.951 1.00 0.00 C ATOM 279 O ILE A 18 -1.235 -7.268 0.774 1.00 0.00 O ATOM 280 CB ILE A 18 -0.177 -9.530 -0.986 1.00 0.00 C ATOM 281 CG1 ILE A 18 0.660 -10.746 -1.402 1.00 0.00 C ATOM 282 CG2 ILE A 18 0.473 -8.259 -1.543 1.00 0.00 C ATOM 283 CD1 ILE A 18 1.988 -10.751 -0.641 1.00 0.00 C ATOM 0 H ILE A 18 -1.105 -11.381 0.507 1.00 0.00 H new ATOM 0 HA ILE A 18 0.688 -9.093 0.947 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.187 -9.624 -1.385 1.00 0.00 H new ATOM 0 HG12 ILE A 18 0.110 -11.664 -1.196 1.00 0.00 H new ATOM 0 HG13 ILE A 18 0.846 -10.720 -2.476 1.00 0.00 H new ATOM 0 HG21 ILE A 18 0.525 -8.323 -2.630 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -0.123 -7.391 -1.259 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.479 -8.157 -1.137 1.00 0.00 H new ATOM 0 HD11 ILE A 18 2.577 -11.618 -0.942 1.00 0.00 H new ATOM 0 HD12 ILE A 18 2.541 -9.840 -0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.793 -10.799 0.430 1.00 0.00 H new ATOM 295 N GLY A 19 -2.451 -9.014 1.489 1.00 0.00 N ATOM 296 CA GLY A 19 -3.579 -8.186 1.907 1.00 0.00 C ATOM 297 C GLY A 19 -3.129 -6.926 2.651 1.00 0.00 C ATOM 298 O GLY A 19 -2.797 -5.913 2.035 1.00 0.00 O ATOM 0 H GLY A 19 -2.578 -10.014 1.647 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.161 -7.900 1.031 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.237 -8.770 2.550 1.00 0.00 H new ATOM 302 N GLY A 20 -3.147 -6.998 3.979 1.00 0.00 N ATOM 303 CA GLY A 20 -2.768 -5.865 4.823 1.00 0.00 C ATOM 304 C GLY A 20 -1.567 -5.097 4.272 1.00 0.00 C ATOM 305 O GLY A 20 -1.507 -3.872 4.384 1.00 0.00 O ATOM 0 H GLY A 20 -3.421 -7.833 4.497 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -3.616 -5.187 4.917 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.536 -6.225 5.825 1.00 0.00 H new ATOM 309 N LEU A 21 -0.607 -5.809 3.693 1.00 0.00 N ATOM 310 CA LEU A 21 0.582 -5.157 3.152 1.00 0.00 C ATOM 311 C LEU A 21 0.202 -4.064 2.158 1.00 0.00 C ATOM 312 O LEU A 21 0.678 -2.931 2.250 1.00 0.00 O ATOM 313 CB LEU A 21 1.471 -6.188 2.456 1.00 0.00 C ATOM 314 CG LEU A 21 2.518 -6.709 3.441 1.00 0.00 C ATOM 315 CD1 LEU A 21 1.824 -7.274 4.680 1.00 0.00 C ATOM 316 CD2 LEU A 21 3.339 -7.813 2.770 1.00 0.00 C ATOM 0 H LEU A 21 -0.626 -6.823 3.586 1.00 0.00 H new ATOM 0 HA LEU A 21 1.125 -4.702 3.981 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.865 -7.014 2.083 1.00 0.00 H new ATOM 0 HB3 LEU A 21 1.961 -5.737 1.593 1.00 0.00 H new ATOM 0 HG LEU A 21 3.175 -5.891 3.737 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.573 -7.644 5.380 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.237 -6.489 5.158 1.00 0.00 H new ATOM 0 HD13 LEU A 21 1.166 -8.092 4.387 1.00 0.00 H new ATOM 0 HD21 LEU A 21 4.087 -8.187 3.470 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.679 -8.629 2.474 1.00 0.00 H new ATOM 0 HD23 LEU A 21 3.837 -7.411 1.888 1.00 0.00 H new ATOM 328 N VAL A 22 -0.650 -4.418 1.202 1.00 0.00 N ATOM 329 CA VAL A 22 -1.082 -3.467 0.184 1.00 0.00 C ATOM 330 C VAL A 22 -1.942 -2.360 0.785 1.00 0.00 C ATOM 331 O VAL A 22 -1.707 -1.182 0.525 1.00 0.00 O ATOM 332 CB VAL A 22 -1.877 -4.193 -0.901 1.00 0.00 C ATOM 333 CG1 VAL A 22 -2.310 -3.192 -1.978 1.00 0.00 C ATOM 334 CG2 VAL A 22 -0.994 -5.267 -1.539 1.00 0.00 C ATOM 0 H VAL A 22 -1.053 -5.350 1.111 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.190 -3.013 -0.249 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.759 -4.654 -0.457 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.877 -3.711 -2.751 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -2.934 -2.420 -1.528 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.428 -2.732 -2.423 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -1.557 -5.788 -2.314 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.115 -4.799 -1.982 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -0.681 -5.980 -0.777 1.00 0.00 H new ATOM 344 N ILE A 23 -2.942 -2.744 1.579 1.00 0.00 N ATOM 345 CA ILE A 23 -3.837 -1.764 2.193 1.00 0.00 C ATOM 346 C ILE A 23 -3.047 -0.754 3.023 1.00 0.00 C ATOM 347 O ILE A 23 -3.265 0.454 2.924 1.00 0.00 O ATOM 348 CB ILE A 23 -4.873 -2.472 3.078 1.00 0.00 C ATOM 349 CG1 ILE A 23 -5.426 -3.704 2.347 1.00 0.00 C ATOM 350 CG2 ILE A 23 -6.026 -1.514 3.386 1.00 0.00 C ATOM 351 CD1 ILE A 23 -5.851 -3.319 0.929 1.00 0.00 C ATOM 0 H ILE A 23 -3.151 -3.715 1.810 1.00 0.00 H new ATOM 0 HA ILE A 23 -4.354 -1.229 1.397 1.00 0.00 H new ATOM 0 HB ILE A 23 -4.394 -2.783 4.007 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -4.668 -4.486 2.309 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.277 -4.111 2.894 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.760 -2.018 4.014 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -5.642 -0.638 3.909 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -6.499 -1.202 2.455 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -6.242 -4.197 0.415 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -6.624 -2.552 0.976 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -4.990 -2.933 0.383 1.00 0.00 H new ATOM 363 N ALA A 24 -2.122 -1.252 3.834 1.00 0.00 N ATOM 364 CA ALA A 24 -1.304 -0.379 4.667 1.00 0.00 C ATOM 365 C ALA A 24 -0.484 0.565 3.797 1.00 0.00 C ATOM 366 O ALA A 24 -0.241 1.715 4.164 1.00 0.00 O ATOM 367 CB ALA A 24 -0.369 -1.221 5.537 1.00 0.00 C ATOM 0 H ALA A 24 -1.920 -2.247 3.933 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.960 0.211 5.307 1.00 0.00 H new ATOM 0 HB1 ALA A 24 0.240 -0.564 6.158 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -0.960 -1.878 6.175 1.00 0.00 H new ATOM 0 HB3 ALA A 24 0.279 -1.821 4.899 1.00 0.00 H new ATOM 373 N GLY A 25 -0.056 0.064 2.647 1.00 0.00 N ATOM 374 CA GLY A 25 0.745 0.860 1.734 1.00 0.00 C ATOM 375 C GLY A 25 -0.026 2.053 1.177 1.00 0.00 C ATOM 376 O GLY A 25 0.534 3.137 1.049 1.00 0.00 O ATOM 0 H GLY A 25 -0.250 -0.885 2.327 1.00 0.00 H new ATOM 0 HA2 GLY A 25 1.636 1.216 2.251 1.00 0.00 H new ATOM 0 HA3 GLY A 25 1.084 0.232 0.910 1.00 0.00 H new ATOM 380 N ILE A 26 -1.297 1.855 0.822 1.00 0.00 N ATOM 381 CA ILE A 26 -2.081 2.951 0.250 1.00 0.00 C ATOM 382 C ILE A 26 -2.390 4.040 1.283 1.00 0.00 C ATOM 383 O ILE A 26 -2.365 5.224 0.953 1.00 0.00 O ATOM 384 CB ILE A 26 -3.377 2.433 -0.397 1.00 0.00 C ATOM 385 CG1 ILE A 26 -4.543 2.485 0.592 1.00 0.00 C ATOM 386 CG2 ILE A 26 -3.188 0.992 -0.864 1.00 0.00 C ATOM 387 CD1 ILE A 26 -5.697 1.637 0.050 1.00 0.00 C ATOM 0 H ILE A 26 -1.795 0.970 0.917 1.00 0.00 H new ATOM 0 HA ILE A 26 -1.467 3.404 -0.528 1.00 0.00 H new ATOM 0 HB ILE A 26 -3.605 3.074 -1.248 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -4.227 2.112 1.566 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -4.869 3.515 0.736 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.111 0.634 -1.321 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -2.381 0.949 -1.595 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -2.938 0.363 -0.010 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -6.532 1.669 0.750 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -6.017 2.031 -0.915 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -5.365 0.606 -0.072 1.00 0.00 H new ATOM 399 N LEU A 27 -2.686 3.652 2.524 1.00 0.00 N ATOM 400 CA LEU A 27 -3.000 4.642 3.562 1.00 0.00 C ATOM 401 C LEU A 27 -1.792 5.534 3.865 1.00 0.00 C ATOM 402 O LEU A 27 -1.908 6.758 3.934 1.00 0.00 O ATOM 403 CB LEU A 27 -3.440 3.925 4.840 1.00 0.00 C ATOM 404 CG LEU A 27 -3.776 4.957 5.918 1.00 0.00 C ATOM 405 CD1 LEU A 27 -5.118 4.606 6.566 1.00 0.00 C ATOM 406 CD2 LEU A 27 -2.680 4.945 6.987 1.00 0.00 C ATOM 0 H LEU A 27 -2.716 2.681 2.834 1.00 0.00 H new ATOM 0 HA LEU A 27 -3.807 5.275 3.194 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -4.310 3.300 4.637 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -2.647 3.264 5.190 1.00 0.00 H new ATOM 0 HG LEU A 27 -3.840 5.947 5.466 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -5.355 5.343 7.334 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -5.900 4.608 5.807 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -5.055 3.617 7.019 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -2.915 5.679 7.758 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.621 3.954 7.436 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.723 5.194 6.529 1.00 0.00 H new ATOM 418 N PHE A 28 -0.643 4.901 4.053 1.00 0.00 N ATOM 419 CA PHE A 28 0.598 5.610 4.355 1.00 0.00 C ATOM 420 C PHE A 28 1.111 6.364 3.133 1.00 0.00 C ATOM 421 O PHE A 28 1.626 7.475 3.254 1.00 0.00 O ATOM 422 CB PHE A 28 1.656 4.612 4.823 1.00 0.00 C ATOM 423 CG PHE A 28 2.920 5.353 5.182 1.00 0.00 C ATOM 424 CD1 PHE A 28 3.009 6.036 6.400 1.00 0.00 C ATOM 425 CD2 PHE A 28 4.003 5.361 4.294 1.00 0.00 C ATOM 426 CE1 PHE A 28 4.181 6.727 6.733 1.00 0.00 C ATOM 427 CE2 PHE A 28 5.175 6.051 4.626 1.00 0.00 C ATOM 428 CZ PHE A 28 5.264 6.735 5.845 1.00 0.00 C ATOM 0 H PHE A 28 -0.542 3.887 4.002 1.00 0.00 H new ATOM 0 HA PHE A 28 0.396 6.334 5.144 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.290 4.055 5.686 1.00 0.00 H new ATOM 0 HB3 PHE A 28 1.859 3.885 4.037 1.00 0.00 H new ATOM 0 HD1 PHE A 28 2.173 6.030 7.084 1.00 0.00 H new ATOM 0 HD2 PHE A 28 3.934 4.835 3.353 1.00 0.00 H new ATOM 0 HE1 PHE A 28 4.249 7.253 7.674 1.00 0.00 H new ATOM 0 HE2 PHE A 28 6.011 6.056 3.942 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.168 7.269 6.100 1.00 0.00 H new ATOM 438 N ILE A 29 0.951 5.766 1.954 1.00 0.00 N ATOM 439 CA ILE A 29 1.386 6.419 0.721 1.00 0.00 C ATOM 440 C ILE A 29 0.601 7.696 0.594 1.00 0.00 C ATOM 441 O ILE A 29 1.156 8.776 0.406 1.00 0.00 O ATOM 442 CB ILE A 29 1.138 5.528 -0.500 1.00 0.00 C ATOM 443 CG1 ILE A 29 2.303 4.550 -0.664 1.00 0.00 C ATOM 444 CG2 ILE A 29 1.022 6.396 -1.750 1.00 0.00 C ATOM 445 CD1 ILE A 29 1.909 3.447 -1.646 1.00 0.00 C ATOM 0 H ILE A 29 0.530 4.846 1.826 1.00 0.00 H new ATOM 0 HA ILE A 29 2.457 6.615 0.762 1.00 0.00 H new ATOM 0 HB ILE A 29 0.212 4.970 -0.359 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.185 5.077 -1.027 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.566 4.116 0.301 1.00 0.00 H new ATOM 0 HG21 ILE A 29 0.846 5.761 -2.619 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.191 7.092 -1.634 1.00 0.00 H new ATOM 0 HG23 ILE A 29 1.947 6.956 -1.891 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.739 2.750 -1.763 1.00 0.00 H new ATOM 0 HD12 ILE A 29 1.039 2.914 -1.264 1.00 0.00 H new ATOM 0 HD13 ILE A 29 1.668 3.889 -2.613 1.00 0.00 H new ATOM 457 N LEU A 30 -0.697 7.568 0.799 1.00 0.00 N ATOM 458 CA LEU A 30 -1.558 8.710 0.810 1.00 0.00 C ATOM 459 C LEU A 30 -1.039 9.579 1.914 1.00 0.00 C ATOM 460 O LEU A 30 -1.097 10.795 1.853 1.00 0.00 O ATOM 461 CB LEU A 30 -3.006 8.310 1.081 1.00 0.00 C ATOM 462 CG LEU A 30 -3.746 8.153 -0.247 1.00 0.00 C ATOM 463 CD1 LEU A 30 -4.936 7.216 -0.060 1.00 0.00 C ATOM 464 CD2 LEU A 30 -4.244 9.523 -0.718 1.00 0.00 C ATOM 0 H LEU A 30 -1.168 6.678 0.959 1.00 0.00 H new ATOM 0 HA LEU A 30 -1.558 9.220 -0.153 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -3.038 7.375 1.641 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.495 9.066 1.695 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.069 7.735 -0.993 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.464 7.104 -1.007 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -4.582 6.241 0.276 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -5.613 7.632 0.686 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.772 9.412 -1.665 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.920 9.940 0.028 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.394 10.192 -0.852 1.00 0.00 H new ATOM 476 N GLY A 31 -0.529 8.910 2.942 1.00 0.00 N ATOM 477 CA GLY A 31 0.011 9.621 4.093 1.00 0.00 C ATOM 478 C GLY A 31 1.106 10.604 3.673 1.00 0.00 C ATOM 479 O GLY A 31 1.093 11.767 4.076 1.00 0.00 O ATOM 0 H GLY A 31 -0.478 7.893 3.002 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.790 10.160 4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.416 8.905 4.808 1.00 0.00 H new ATOM 483 N ILE A 32 2.057 10.130 2.868 1.00 0.00 N ATOM 484 CA ILE A 32 3.159 10.979 2.413 1.00 0.00 C ATOM 485 C ILE A 32 2.688 12.038 1.418 1.00 0.00 C ATOM 486 O ILE A 32 3.067 13.205 1.519 1.00 0.00 O ATOM 487 CB ILE A 32 4.227 10.111 1.747 1.00 0.00 C ATOM 488 CG1 ILE A 32 4.769 9.101 2.761 1.00 0.00 C ATOM 489 CG2 ILE A 32 5.371 10.995 1.242 1.00 0.00 C ATOM 490 CD1 ILE A 32 5.615 8.051 2.040 1.00 0.00 C ATOM 0 H ILE A 32 2.088 9.172 2.520 1.00 0.00 H new ATOM 0 HA ILE A 32 3.567 11.490 3.285 1.00 0.00 H new ATOM 0 HB ILE A 32 3.785 9.579 0.904 1.00 0.00 H new ATOM 0 HG12 ILE A 32 5.370 9.613 3.513 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.944 8.620 3.286 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.130 10.372 0.768 1.00 0.00 H new ATOM 0 HG22 ILE A 32 4.985 11.711 0.517 1.00 0.00 H new ATOM 0 HG23 ILE A 32 5.814 11.531 2.081 1.00 0.00 H new ATOM 0 HD11 ILE A 32 6.000 7.333 2.765 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.001 7.531 1.305 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.449 8.539 1.536 1.00 0.00 H new ATOM 502 N LEU A 33 1.866 11.628 0.457 1.00 0.00 N ATOM 503 CA LEU A 33 1.363 12.560 -0.550 1.00 0.00 C ATOM 504 C LEU A 33 0.501 13.630 0.105 1.00 0.00 C ATOM 505 O LEU A 33 0.618 14.816 -0.199 1.00 0.00 O ATOM 506 CB LEU A 33 0.531 11.812 -1.597 1.00 0.00 C ATOM 507 CG LEU A 33 1.372 10.714 -2.256 1.00 0.00 C ATOM 508 CD1 LEU A 33 0.509 9.956 -3.267 1.00 0.00 C ATOM 509 CD2 LEU A 33 2.571 11.335 -2.980 1.00 0.00 C ATOM 0 H LEU A 33 1.536 10.668 0.353 1.00 0.00 H new ATOM 0 HA LEU A 33 2.217 13.032 -1.037 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -0.349 11.373 -1.127 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.173 12.510 -2.354 1.00 0.00 H new ATOM 0 HG LEU A 33 1.733 10.030 -1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.104 9.174 -3.739 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -0.342 9.506 -2.755 1.00 0.00 H new ATOM 0 HD13 LEU A 33 0.149 10.647 -4.029 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.163 10.547 -3.445 1.00 0.00 H new ATOM 0 HD22 LEU A 33 2.216 12.023 -3.747 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.188 11.877 -2.263 1.00 0.00 H new ATOM 521 N ILE A 34 -0.370 13.189 1.001 1.00 0.00 N ATOM 522 CA ILE A 34 -1.273 14.109 1.703 1.00 0.00 C ATOM 523 C ILE A 34 -0.497 15.148 2.508 1.00 0.00 C ATOM 524 O ILE A 34 -0.817 16.336 2.470 1.00 0.00 O ATOM 525 CB ILE A 34 -2.189 13.345 2.663 1.00 0.00 C ATOM 526 CG1 ILE A 34 -3.279 12.616 1.873 1.00 0.00 C ATOM 527 CG2 ILE A 34 -2.845 14.332 3.631 1.00 0.00 C ATOM 528 CD1 ILE A 34 -3.940 11.565 2.768 1.00 0.00 C ATOM 0 H ILE A 34 -0.476 12.209 1.262 1.00 0.00 H new ATOM 0 HA ILE A 34 -1.866 14.612 0.939 1.00 0.00 H new ATOM 0 HB ILE A 34 -1.598 12.617 3.219 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.024 13.328 1.518 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -2.848 12.140 0.992 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.498 13.791 4.316 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.073 14.851 4.199 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.432 15.058 3.068 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.716 11.045 2.207 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.190 10.847 3.101 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.385 12.053 3.635 1.00 0.00 H new ATOM 540 N VAL A 35 0.508 14.695 3.249 1.00 0.00 N ATOM 541 CA VAL A 35 1.301 15.604 4.072 1.00 0.00 C ATOM 542 C VAL A 35 1.908 16.715 3.221 1.00 0.00 C ATOM 543 O VAL A 35 1.761 17.897 3.531 1.00 0.00 O ATOM 544 CB VAL A 35 2.421 14.832 4.773 1.00 0.00 C ATOM 545 CG1 VAL A 35 3.401 15.821 5.406 1.00 0.00 C ATOM 546 CG2 VAL A 35 1.823 13.940 5.864 1.00 0.00 C ATOM 0 H VAL A 35 0.792 13.716 3.298 1.00 0.00 H new ATOM 0 HA VAL A 35 0.642 16.051 4.817 1.00 0.00 H new ATOM 0 HB VAL A 35 2.946 14.213 4.045 1.00 0.00 H new ATOM 0 HG11 VAL A 35 4.199 15.273 5.906 1.00 0.00 H new ATOM 0 HG12 VAL A 35 3.828 16.457 4.631 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.875 16.439 6.133 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.621 13.390 6.363 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.298 14.558 6.592 1.00 0.00 H new ATOM 0 HG23 VAL A 35 1.123 13.235 5.415 1.00 0.00 H new ATOM 556 N LEU A 36 2.587 16.327 2.148 1.00 0.00 N ATOM 557 CA LEU A 36 3.211 17.299 1.258 1.00 0.00 C ATOM 558 C LEU A 36 2.149 18.138 0.549 1.00 0.00 C ATOM 559 O LEU A 36 2.366 19.316 0.260 1.00 0.00 O ATOM 560 CB LEU A 36 4.074 16.573 0.223 1.00 0.00 C ATOM 561 CG LEU A 36 5.108 15.693 0.938 1.00 0.00 C ATOM 562 CD1 LEU A 36 5.919 14.916 -0.100 1.00 0.00 C ATOM 563 CD2 LEU A 36 6.055 16.565 1.770 1.00 0.00 C ATOM 0 H LEU A 36 2.719 15.353 1.874 1.00 0.00 H new ATOM 0 HA LEU A 36 3.838 17.963 1.853 1.00 0.00 H new ATOM 0 HB2 LEU A 36 3.446 15.960 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 36 4.579 17.297 -0.416 1.00 0.00 H new ATOM 0 HG LEU A 36 4.588 14.998 1.597 1.00 0.00 H new ATOM 0 HD11 LEU A 36 6.654 14.290 0.406 1.00 0.00 H new ATOM 0 HD12 LEU A 36 5.250 14.287 -0.688 1.00 0.00 H new ATOM 0 HD13 LEU A 36 6.432 15.616 -0.760 1.00 0.00 H new ATOM 0 HD21 LEU A 36 6.785 15.931 2.274 1.00 0.00 H new ATOM 0 HD22 LEU A 36 6.573 17.266 1.116 1.00 0.00 H new ATOM 0 HD23 LEU A 36 5.481 17.119 2.513 1.00 0.00 H new ATOM 575 N SER A 37 1.003 17.523 0.269 1.00 0.00 N ATOM 576 CA SER A 37 -0.087 18.219 -0.410 1.00 0.00 C ATOM 577 C SER A 37 -0.629 19.360 0.445 1.00 0.00 C ATOM 578 O SER A 37 -1.020 20.404 -0.075 1.00 0.00 O ATOM 579 CB SER A 37 -1.220 17.244 -0.722 1.00 0.00 C ATOM 580 OG SER A 37 -0.732 16.207 -1.562 1.00 0.00 O ATOM 0 H SER A 37 0.805 16.549 0.500 1.00 0.00 H new ATOM 0 HA SER A 37 0.309 18.633 -1.337 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.617 16.823 0.202 1.00 0.00 H new ATOM 0 HB3 SER A 37 -2.041 17.768 -1.212 1.00 0.00 H new ATOM 0 HG SER A 37 -0.163 15.603 -1.040 1.00 0.00 H new ATOM 586 N ARG A 38 -0.658 19.151 1.757 1.00 0.00 N ATOM 587 CA ARG A 38 -1.167 20.170 2.670 1.00 0.00 C ATOM 588 C ARG A 38 -0.393 21.472 2.507 1.00 0.00 C ATOM 589 O ARG A 38 -0.945 22.559 2.670 1.00 0.00 O ATOM 590 CB ARG A 38 -1.045 19.683 4.114 1.00 0.00 C ATOM 591 CG ARG A 38 -1.981 18.493 4.337 1.00 0.00 C ATOM 592 CD ARG A 38 -3.151 18.916 5.231 1.00 0.00 C ATOM 593 NE ARG A 38 -4.035 17.783 5.483 1.00 0.00 N ATOM 594 CZ ARG A 38 -4.822 17.754 6.554 1.00 0.00 C ATOM 595 NH1 ARG A 38 -4.817 18.754 7.393 1.00 0.00 N ATOM 596 NH2 ARG A 38 -5.602 16.729 6.767 1.00 0.00 N ATOM 0 H ARG A 38 -0.339 18.294 2.209 1.00 0.00 H new ATOM 0 HA ARG A 38 -2.215 20.351 2.433 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.016 19.393 4.325 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.296 20.490 4.803 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -2.355 18.128 3.380 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.436 17.671 4.800 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.772 19.307 6.175 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -3.709 19.721 4.753 1.00 0.00 H new ATOM 0 HE ARG A 38 -4.049 17.002 4.828 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.210 19.556 7.226 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.420 18.733 8.215 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -5.608 15.948 6.111 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.205 16.709 7.590 1.00 0.00 H new ATOM 610 N ARG A 39 0.890 21.353 2.189 1.00 0.00 N ATOM 611 CA ARG A 39 1.736 22.528 2.006 1.00 0.00 C ATOM 612 C ARG A 39 1.268 23.348 0.804 1.00 0.00 C ATOM 613 O ARG A 39 1.451 24.565 0.761 1.00 0.00 O ATOM 614 CB ARG A 39 3.185 22.090 1.790 1.00 0.00 C ATOM 615 CG ARG A 39 4.137 23.169 2.313 1.00 0.00 C ATOM 616 CD ARG A 39 5.552 22.894 1.794 1.00 0.00 C ATOM 617 NE ARG A 39 6.471 23.940 2.235 1.00 0.00 N ATOM 618 CZ ARG A 39 7.789 23.785 2.137 1.00 0.00 C ATOM 619 NH1 ARG A 39 8.285 22.682 1.644 1.00 0.00 N ATOM 620 NH2 ARG A 39 8.590 24.735 2.536 1.00 0.00 N ATOM 0 H ARG A 39 1.366 20.461 2.053 1.00 0.00 H new ATOM 0 HA ARG A 39 1.667 23.147 2.901 1.00 0.00 H new ATOM 0 HB2 ARG A 39 3.370 21.148 2.306 1.00 0.00 H new ATOM 0 HB3 ARG A 39 3.367 21.914 0.730 1.00 0.00 H new ATOM 0 HG2 ARG A 39 3.803 24.154 1.986 1.00 0.00 H new ATOM 0 HG3 ARG A 39 4.133 23.176 3.403 1.00 0.00 H new ATOM 0 HD2 ARG A 39 5.896 21.924 2.154 1.00 0.00 H new ATOM 0 HD3 ARG A 39 5.543 22.845 0.705 1.00 0.00 H new ATOM 0 HE ARG A 39 6.096 24.805 2.625 1.00 0.00 H new ATOM 0 HH11 ARG A 39 7.662 21.937 1.333 1.00 0.00 H new ATOM 0 HH12 ARG A 39 9.296 22.566 1.570 1.00 0.00 H new ATOM 0 HH21 ARG A 39 8.206 25.597 2.923 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.600 24.616 2.461 1.00 0.00 H new ATOM 634 N CYS A 40 0.678 22.668 -0.175 1.00 0.00 N ATOM 635 CA CYS A 40 0.199 23.335 -1.384 1.00 0.00 C ATOM 636 C CYS A 40 -0.836 24.412 -1.058 1.00 0.00 C ATOM 637 O CYS A 40 -0.745 25.537 -1.548 1.00 0.00 O ATOM 638 CB CYS A 40 -0.419 22.304 -2.327 1.00 0.00 C ATOM 639 SG CYS A 40 0.761 20.963 -2.611 1.00 0.00 S ATOM 0 H CYS A 40 0.520 21.660 -0.156 1.00 0.00 H new ATOM 0 HA CYS A 40 1.051 23.818 -1.863 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.339 21.908 -1.897 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -0.686 22.775 -3.273 1.00 0.00 H new ATOM 0 HG CYS A 40 0.235 20.084 -3.412 1.00 0.00 H new ATOM 645 N ARG A 41 -1.820 24.060 -0.237 1.00 0.00 N ATOM 646 CA ARG A 41 -2.869 25.006 0.135 1.00 0.00 C ATOM 647 C ARG A 41 -2.273 26.279 0.729 1.00 0.00 C ATOM 648 O ARG A 41 -2.716 27.386 0.419 1.00 0.00 O ATOM 649 CB ARG A 41 -3.812 24.358 1.154 1.00 0.00 C ATOM 650 CG ARG A 41 -5.019 25.271 1.404 1.00 0.00 C ATOM 651 CD ARG A 41 -5.922 24.652 2.476 1.00 0.00 C ATOM 652 NE ARG A 41 -6.763 23.612 1.896 1.00 0.00 N ATOM 653 CZ ARG A 41 -7.884 23.917 1.251 1.00 0.00 C ATOM 654 NH1 ARG A 41 -8.231 25.167 1.106 1.00 0.00 N ATOM 655 NH2 ARG A 41 -8.634 22.969 0.759 1.00 0.00 N ATOM 0 H ARG A 41 -1.914 23.134 0.181 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.424 25.272 -0.765 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -4.148 23.389 0.786 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -3.282 24.177 2.089 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -4.681 26.257 1.724 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -5.579 25.411 0.479 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -5.312 24.231 3.275 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -6.546 25.425 2.925 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.486 22.634 1.987 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -7.642 25.907 1.487 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -9.091 25.403 0.611 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -8.360 21.993 0.869 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -9.494 23.204 0.264 1.00 0.00 H new ATOM 669 N CYS A 42 -1.278 26.119 1.593 1.00 0.00 N ATOM 670 CA CYS A 42 -0.644 27.267 2.232 1.00 0.00 C ATOM 671 C CYS A 42 0.351 27.942 1.288 1.00 0.00 C ATOM 672 O CYS A 42 0.553 29.156 1.350 1.00 0.00 O ATOM 673 CB CYS A 42 0.071 26.813 3.508 1.00 0.00 C ATOM 674 SG CYS A 42 -0.486 25.144 3.947 1.00 0.00 S ATOM 0 H CYS A 42 -0.895 25.214 1.866 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.417 27.993 2.484 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.150 26.820 3.356 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -0.141 27.505 4.323 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.074 24.299 3.049 1.00 0.00 H new ATOM 680 N LYS A 43 0.977 27.151 0.423 1.00 0.00 N ATOM 681 CA LYS A 43 1.956 27.684 -0.519 1.00 0.00 C ATOM 682 C LYS A 43 1.291 28.367 -1.715 1.00 0.00 C ATOM 683 O LYS A 43 1.882 29.255 -2.332 1.00 0.00 O ATOM 684 CB LYS A 43 2.856 26.556 -1.025 1.00 0.00 C ATOM 685 CG LYS A 43 3.960 26.281 -0.001 1.00 0.00 C ATOM 686 CD LYS A 43 5.177 27.159 -0.307 1.00 0.00 C ATOM 687 CE LYS A 43 6.281 26.880 0.716 1.00 0.00 C ATOM 688 NZ LYS A 43 5.701 26.904 2.088 1.00 0.00 N ATOM 0 H LYS A 43 0.826 26.145 0.354 1.00 0.00 H new ATOM 0 HA LYS A 43 2.545 28.431 0.013 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.267 25.654 -1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.296 26.830 -1.984 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.595 26.486 1.005 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.242 25.229 -0.030 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.541 26.956 -1.314 1.00 0.00 H new ATOM 0 HD3 LYS A 43 4.896 28.212 -0.276 1.00 0.00 H new ATOM 0 HE2 LYS A 43 6.738 25.910 0.519 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.070 27.627 0.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 6.467 26.850 2.790 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 5.168 27.787 2.224 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 5.063 26.092 2.209 1.00 0.00 H new ATOM 702 N PHE A 44 0.084 27.931 -2.067 1.00 0.00 N ATOM 703 CA PHE A 44 -0.600 28.504 -3.224 1.00 0.00 C ATOM 704 C PHE A 44 -0.961 29.974 -3.009 1.00 0.00 C ATOM 705 O PHE A 44 -0.646 30.806 -3.856 1.00 0.00 O ATOM 706 CB PHE A 44 -1.879 27.712 -3.508 1.00 0.00 C ATOM 707 CG PHE A 44 -1.604 26.638 -4.539 1.00 0.00 C ATOM 708 CD1 PHE A 44 -0.451 25.847 -4.444 1.00 0.00 C ATOM 709 CD2 PHE A 44 -2.510 26.430 -5.586 1.00 0.00 C ATOM 710 CE1 PHE A 44 -0.204 24.852 -5.398 1.00 0.00 C ATOM 711 CE2 PHE A 44 -2.264 25.435 -6.540 1.00 0.00 C ATOM 712 CZ PHE A 44 -1.112 24.646 -6.446 1.00 0.00 C ATOM 0 H PHE A 44 -0.432 27.198 -1.580 1.00 0.00 H new ATOM 0 HA PHE A 44 0.084 28.445 -4.071 1.00 0.00 H new ATOM 0 HB2 PHE A 44 -2.248 27.259 -2.588 1.00 0.00 H new ATOM 0 HB3 PHE A 44 -2.659 28.382 -3.868 1.00 0.00 H new ATOM 0 HD1 PHE A 44 0.247 26.005 -3.635 1.00 0.00 H new ATOM 0 HD2 PHE A 44 -3.400 27.038 -5.658 1.00 0.00 H new ATOM 0 HE1 PHE A 44 0.686 24.244 -5.326 1.00 0.00 H new ATOM 0 HE2 PHE A 44 -2.963 25.277 -7.348 1.00 0.00 H new ATOM 0 HZ PHE A 44 -0.922 23.878 -7.181 1.00 0.00 H new ATOM 722 N ASN A 45 -1.594 30.274 -1.865 1.00 0.00 N ATOM 723 CA ASN A 45 -2.002 31.649 -1.508 1.00 0.00 C ATOM 724 C ASN A 45 -3.248 31.616 -0.624 1.00 0.00 C ATOM 725 O ASN A 45 -4.160 30.826 -0.859 1.00 0.00 O ATOM 726 CB ASN A 45 -2.340 32.499 -2.744 1.00 0.00 C ATOM 727 CG ASN A 45 -1.117 33.288 -3.201 1.00 0.00 C ATOM 728 OD1 ASN A 45 -0.494 33.987 -2.404 1.00 0.00 O ATOM 729 ND2 ASN A 45 -0.733 33.219 -4.447 1.00 0.00 N ATOM 0 H ASN A 45 -1.838 29.577 -1.162 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.155 32.094 -0.987 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -2.687 31.855 -3.552 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -3.155 33.184 -2.510 1.00 0.00 H new ATOM 0 HD21 ASN A 45 0.083 33.745 -4.759 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -1.249 32.639 -5.108 1.00 0.00 H new