USER MOD reduce.3.24.130724 H: found=0, std=0, add=468, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 469 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 71 HIS : no HD1:sc= 0 X(o=-0.23,f=-0.4) USER MOD Set 1.2: A 72 MET CE :methyl 135:sc= -0.226 (180deg=-0.885) USER MOD Set 2.1: A 34 TYR OH : rot 118:sc= 0.575 USER MOD Set 2.2: A 69 HIS : no HE2:sc= 0.473 K(o=1,f=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 150:sc= 0.383 USER MOD Single : A 23 GLN :FLIP amide:sc= 0 F(o=-1.1,f=0) USER MOD Single : A 26 MET CE :methyl 178:sc= -2.02! (180deg=-2.09!) USER MOD Single : A 30 MET CE :methyl -149:sc= -0.0628 (180deg=-2.76) USER MOD Single : A 38 SER OG : rot 61:sc= 1.23 USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 SER OG : rot 173:sc= 0 USER MOD Single : A 56 GLN : amide:sc= -0.0249 K(o=-0.025,f=-3.1!) USER MOD Single : A 61 SER OG : rot -130:sc= 1.22 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0.0676 USER MOD Single : A 66 TYR OH : rot 38:sc= 1.25 USER MOD ----------------------------------------------------------------- ATOM 144 N TYR A 14 3.646 7.046 -10.221 1.00 0.00 N ATOM 145 CA TYR A 14 4.766 6.185 -9.889 1.00 0.00 C ATOM 146 C TYR A 14 5.152 6.389 -8.417 1.00 0.00 C ATOM 147 O TYR A 14 5.185 5.423 -7.634 1.00 0.00 O ATOM 148 CB TYR A 14 5.956 6.525 -10.808 1.00 0.00 C ATOM 149 CG TYR A 14 7.213 5.725 -10.581 1.00 0.00 C ATOM 150 CD1 TYR A 14 7.427 4.500 -11.196 1.00 0.00 C ATOM 151 CD2 TYR A 14 8.232 6.241 -9.769 1.00 0.00 C ATOM 152 CE1 TYR A 14 8.601 3.793 -11.004 1.00 0.00 C ATOM 153 CE2 TYR A 14 9.413 5.535 -9.582 1.00 0.00 C ATOM 154 CZ TYR A 14 9.591 4.318 -10.194 1.00 0.00 C ATOM 155 OH TYR A 14 10.766 3.622 -10.012 1.00 0.00 O ATOM 0 HA TYR A 14 4.489 5.141 -10.036 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.642 6.386 -11.843 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.194 7.582 -10.686 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.662 4.090 -11.838 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.097 7.197 -9.284 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.743 2.836 -11.484 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.192 5.943 -8.955 1.00 0.00 H new ATOM 0 HH TYR A 14 11.357 4.128 -9.416 1.00 0.00 H new ATOM 165 N ALA A 15 5.419 7.631 -8.044 1.00 0.00 N ATOM 166 CA ALA A 15 5.727 7.990 -6.666 1.00 0.00 C ATOM 167 C ALA A 15 4.531 7.764 -5.752 1.00 0.00 C ATOM 168 O ALA A 15 4.698 7.614 -4.539 1.00 0.00 O ATOM 169 CB ALA A 15 6.187 9.444 -6.602 1.00 0.00 C ATOM 0 H ALA A 15 5.429 8.421 -8.689 1.00 0.00 H new ATOM 0 HA ALA A 15 6.532 7.345 -6.315 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.416 9.708 -5.570 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.079 9.571 -7.216 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.395 10.093 -6.975 1.00 0.00 H new ATOM 175 N LEU A 16 3.342 7.741 -6.314 1.00 0.00 N ATOM 176 CA LEU A 16 2.140 7.465 -5.546 1.00 0.00 C ATOM 177 C LEU A 16 2.108 5.983 -5.166 1.00 0.00 C ATOM 178 O LEU A 16 1.815 5.624 -4.033 1.00 0.00 O ATOM 179 CB LEU A 16 0.892 7.835 -6.339 1.00 0.00 C ATOM 180 CG LEU A 16 -0.438 7.561 -5.632 1.00 0.00 C ATOM 181 CD1 LEU A 16 -0.569 8.411 -4.369 1.00 0.00 C ATOM 182 CD2 LEU A 16 -1.612 7.819 -6.550 1.00 0.00 C ATOM 0 H LEU A 16 3.178 7.911 -7.306 1.00 0.00 H new ATOM 0 HA LEU A 16 2.154 8.071 -4.640 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.941 8.895 -6.588 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.904 7.286 -7.281 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.446 6.508 -5.350 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.522 8.198 -3.885 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.246 8.175 -3.685 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.525 9.467 -4.635 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.541 7.615 -6.018 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.599 8.860 -6.873 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -1.542 7.168 -7.421 1.00 0.00 H new ATOM 194 N TYR A 17 2.445 5.139 -6.135 1.00 0.00 N ATOM 195 CA TYR A 17 2.427 3.684 -5.942 1.00 0.00 C ATOM 196 C TYR A 17 3.393 3.271 -4.841 1.00 0.00 C ATOM 197 O TYR A 17 3.045 2.482 -3.944 1.00 0.00 O ATOM 198 CB TYR A 17 2.780 2.988 -7.261 1.00 0.00 C ATOM 199 CG TYR A 17 2.902 1.487 -7.120 1.00 0.00 C ATOM 200 CD1 TYR A 17 1.787 0.690 -6.933 1.00 0.00 C ATOM 201 CD2 TYR A 17 4.143 0.877 -7.183 1.00 0.00 C ATOM 202 CE1 TYR A 17 1.887 -0.671 -6.811 1.00 0.00 C ATOM 203 CE2 TYR A 17 4.261 -0.501 -7.050 1.00 0.00 C ATOM 204 CZ TYR A 17 3.135 -1.270 -6.869 1.00 0.00 C ATOM 205 OH TYR A 17 3.260 -2.631 -6.732 1.00 0.00 O ATOM 0 H TYR A 17 2.736 5.434 -7.067 1.00 0.00 H new ATOM 0 HA TYR A 17 1.426 3.381 -5.635 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.015 3.217 -8.003 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.720 3.390 -7.638 1.00 0.00 H new ATOM 0 HD1 TYR A 17 0.812 1.153 -6.882 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.027 1.478 -7.337 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.001 -1.272 -6.671 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.234 -0.967 -7.089 1.00 0.00 H new ATOM 0 HH TYR A 17 4.205 -2.881 -6.799 1.00 0.00 H new ATOM 215 N VAL A 18 4.606 3.779 -4.909 1.00 0.00 N ATOM 216 CA VAL A 18 5.621 3.459 -3.895 1.00 0.00 C ATOM 217 C VAL A 18 5.180 3.913 -2.508 1.00 0.00 C ATOM 218 O VAL A 18 5.389 3.202 -1.537 1.00 0.00 O ATOM 219 CB VAL A 18 7.020 4.037 -4.229 1.00 0.00 C ATOM 220 CG1 VAL A 18 7.549 3.410 -5.519 1.00 0.00 C ATOM 221 CG2 VAL A 18 6.979 5.553 -4.355 1.00 0.00 C ATOM 0 H VAL A 18 4.923 4.411 -5.644 1.00 0.00 H new ATOM 0 HA VAL A 18 5.715 2.373 -3.900 1.00 0.00 H new ATOM 0 HB VAL A 18 7.693 3.791 -3.408 1.00 0.00 H new ATOM 0 HG11 VAL A 18 8.532 3.821 -5.747 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.628 2.330 -5.393 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.865 3.631 -6.338 1.00 0.00 H new ATOM 0 HG21 VAL A 18 7.976 5.926 -4.590 1.00 0.00 H new ATOM 0 HG22 VAL A 18 6.290 5.833 -5.152 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.641 5.987 -3.414 1.00 0.00 H new ATOM 231 N ARG A 19 4.540 5.066 -2.416 1.00 0.00 N ATOM 232 CA ARG A 19 3.988 5.557 -1.152 1.00 0.00 C ATOM 233 C ARG A 19 2.880 4.620 -0.678 1.00 0.00 C ATOM 234 O ARG A 19 2.776 4.273 0.498 1.00 0.00 O ATOM 235 CB ARG A 19 3.455 6.990 -1.317 1.00 0.00 C ATOM 236 CG ARG A 19 3.058 7.678 -0.006 1.00 0.00 C ATOM 237 CD ARG A 19 1.550 7.662 0.233 1.00 0.00 C ATOM 238 NE ARG A 19 1.115 6.478 1.005 1.00 0.00 N ATOM 239 CZ ARG A 19 -0.108 5.948 0.951 1.00 0.00 C ATOM 240 NH1 ARG A 19 -1.039 6.485 0.164 1.00 0.00 N ATOM 241 NH2 ARG A 19 -0.407 4.895 1.692 1.00 0.00 N ATOM 0 H ARG A 19 4.386 5.690 -3.208 1.00 0.00 H new ATOM 0 HA ARG A 19 4.778 5.577 -0.402 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.217 7.592 -1.812 1.00 0.00 H new ATOM 0 HB3 ARG A 19 2.588 6.967 -1.977 1.00 0.00 H new ATOM 0 HG2 ARG A 19 3.559 7.183 0.826 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.409 8.710 -0.021 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.260 8.567 0.766 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.032 7.677 -0.726 1.00 0.00 H new ATOM 0 HE ARG A 19 1.797 6.036 1.621 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -0.818 7.305 -0.401 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.973 6.076 0.126 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.298 4.487 2.306 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.343 4.491 1.650 1.00 0.00 H new ATOM 255 N ASP A 20 2.049 4.204 -1.635 1.00 0.00 N ATOM 256 CA ASP A 20 0.885 3.367 -1.360 1.00 0.00 C ATOM 257 C ASP A 20 1.286 1.991 -0.825 1.00 0.00 C ATOM 258 O ASP A 20 0.845 1.589 0.252 1.00 0.00 O ATOM 259 CB ASP A 20 0.070 3.201 -2.656 1.00 0.00 C ATOM 260 CG ASP A 20 -1.094 2.233 -2.501 1.00 0.00 C ATOM 261 OD1 ASP A 20 -2.161 2.647 -2.002 1.00 0.00 O ATOM 262 OD2 ASP A 20 -0.951 1.056 -2.889 1.00 0.00 O ATOM 0 H ASP A 20 2.166 4.439 -2.621 1.00 0.00 H new ATOM 0 HA ASP A 20 0.286 3.857 -0.592 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -0.311 4.174 -2.967 1.00 0.00 H new ATOM 0 HB3 ASP A 20 0.727 2.847 -3.450 1.00 0.00 H new ATOM 267 N THR A 21 2.118 1.298 -1.555 1.00 0.00 N ATOM 268 CA THR A 21 2.430 -0.095 -1.261 1.00 0.00 C ATOM 269 C THR A 21 3.637 -0.245 -0.336 1.00 0.00 C ATOM 270 O THR A 21 3.622 -1.088 0.572 1.00 0.00 O ATOM 271 CB THR A 21 2.677 -0.874 -2.572 1.00 0.00 C ATOM 272 OG1 THR A 21 1.558 -0.691 -3.443 1.00 0.00 O ATOM 273 CG2 THR A 21 2.868 -2.358 -2.311 1.00 0.00 C ATOM 0 H THR A 21 2.603 1.672 -2.371 1.00 0.00 H new ATOM 0 HA THR A 21 1.567 -0.509 -0.739 1.00 0.00 H new ATOM 0 HB THR A 21 3.588 -0.489 -3.031 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.859 -0.731 -4.375 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.039 -2.874 -3.255 1.00 0.00 H new ATOM 0 HG22 THR A 21 3.727 -2.505 -1.656 1.00 0.00 H new ATOM 0 HG23 THR A 21 1.975 -2.761 -1.834 1.00 0.00 H new ATOM 281 N LEU A 22 4.663 0.570 -0.519 1.00 0.00 N ATOM 282 CA LEU A 22 5.895 0.448 0.281 1.00 0.00 C ATOM 283 C LEU A 22 5.687 1.084 1.654 1.00 0.00 C ATOM 284 O LEU A 22 5.738 2.298 1.817 1.00 0.00 O ATOM 285 CB LEU A 22 7.061 1.108 -0.454 1.00 0.00 C ATOM 286 CG LEU A 22 8.418 0.997 0.235 1.00 0.00 C ATOM 287 CD1 LEU A 22 8.824 -0.447 0.400 1.00 0.00 C ATOM 288 CD2 LEU A 22 9.456 1.761 -0.567 1.00 0.00 C ATOM 0 H LEU A 22 4.679 1.322 -1.207 1.00 0.00 H new ATOM 0 HA LEU A 22 6.132 -0.607 0.422 1.00 0.00 H new ATOM 0 HB2 LEU A 22 7.140 0.665 -1.447 1.00 0.00 H new ATOM 0 HB3 LEU A 22 6.829 2.164 -0.594 1.00 0.00 H new ATOM 0 HG LEU A 22 8.345 1.433 1.231 1.00 0.00 H new ATOM 0 HD11 LEU A 22 9.795 -0.498 0.894 1.00 0.00 H new ATOM 0 HD12 LEU A 22 8.081 -0.967 1.005 1.00 0.00 H new ATOM 0 HD13 LEU A 22 8.890 -0.921 -0.580 1.00 0.00 H new ATOM 0 HD21 LEU A 22 10.426 1.682 -0.076 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.522 1.340 -1.570 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.166 2.810 -0.632 1.00 0.00 H new ATOM 300 N GLN A 23 5.416 0.249 2.630 1.00 0.00 N ATOM 301 CA GLN A 23 5.138 0.705 3.981 1.00 0.00 C ATOM 302 C GLN A 23 6.436 0.834 4.789 1.00 0.00 C ATOM 303 O GLN A 23 7.470 0.288 4.416 1.00 0.00 O ATOM 304 CB GLN A 23 4.198 -0.271 4.675 1.00 0.00 C ATOM 305 CG GLN A 23 2.916 -0.519 3.928 1.00 0.00 C ATOM 306 CD GLN A 23 1.959 -1.419 4.694 1.00 0.00 C ATOM 307 OE1 GLN A 23 2.491 -2.275 5.547 1.00 0.00 O flip ATOM 308 NE2 GLN A 23 0.736 -1.323 4.530 1.00 0.00 N flip ATOM 0 H GLN A 23 5.381 -0.764 2.515 1.00 0.00 H new ATOM 0 HA GLN A 23 4.665 1.685 3.922 1.00 0.00 H new ATOM 0 HB2 GLN A 23 4.715 -1.220 4.815 1.00 0.00 H new ATOM 0 HB3 GLN A 23 3.960 0.112 5.667 1.00 0.00 H new ATOM 0 HG2 GLN A 23 2.428 0.434 3.724 1.00 0.00 H new ATOM 0 HG3 GLN A 23 3.143 -0.973 2.964 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.362 -0.649 3.861 1.00 0.00 H new ATOM 0 HE22 GLN A 23 0.102 -1.918 5.063 1.00 0.00 H new ATOM 317 N PRO A 24 6.367 1.543 5.921 1.00 0.00 N ATOM 318 CA PRO A 24 7.518 1.732 6.803 1.00 0.00 C ATOM 319 C PRO A 24 7.898 0.455 7.538 1.00 0.00 C ATOM 320 O PRO A 24 7.273 0.074 8.533 1.00 0.00 O ATOM 321 CB PRO A 24 7.054 2.800 7.808 1.00 0.00 C ATOM 322 CG PRO A 24 5.749 3.308 7.289 1.00 0.00 C ATOM 323 CD PRO A 24 5.171 2.215 6.435 1.00 0.00 C ATOM 0 HA PRO A 24 8.405 2.022 6.239 1.00 0.00 H new ATOM 0 HB2 PRO A 24 6.939 2.375 8.805 1.00 0.00 H new ATOM 0 HB3 PRO A 24 7.784 3.606 7.887 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.076 3.555 8.110 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.891 4.219 6.708 1.00 0.00 H new ATOM 0 HD2 PRO A 24 4.543 1.538 7.014 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.553 2.613 5.630 1.00 0.00 H new ATOM 331 N GLY A 25 8.916 -0.223 7.023 1.00 0.00 N ATOM 332 CA GLY A 25 9.380 -1.461 7.628 1.00 0.00 C ATOM 333 C GLY A 25 9.921 -2.433 6.597 1.00 0.00 C ATOM 334 O GLY A 25 10.831 -3.203 6.868 1.00 0.00 O ATOM 0 H GLY A 25 9.433 0.063 6.192 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.158 -1.238 8.358 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.558 -1.929 8.171 1.00 0.00 H new ATOM 338 N MET A 26 9.345 -2.389 5.400 1.00 0.00 N ATOM 339 CA MET A 26 9.723 -3.306 4.335 1.00 0.00 C ATOM 340 C MET A 26 11.042 -2.930 3.683 1.00 0.00 C ATOM 341 O MET A 26 11.529 -1.799 3.818 1.00 0.00 O ATOM 342 CB MET A 26 8.622 -3.391 3.274 1.00 0.00 C ATOM 343 CG MET A 26 7.354 -4.062 3.772 1.00 0.00 C ATOM 344 SD MET A 26 6.278 -4.628 2.429 1.00 0.00 S ATOM 345 CE MET A 26 5.761 -3.070 1.740 1.00 0.00 C ATOM 0 H MET A 26 8.613 -1.726 5.145 1.00 0.00 H new ATOM 0 HA MET A 26 9.854 -4.284 4.799 1.00 0.00 H new ATOM 0 HB2 MET A 26 8.381 -2.385 2.930 1.00 0.00 H new ATOM 0 HB3 MET A 26 9.000 -3.940 2.412 1.00 0.00 H new ATOM 0 HG2 MET A 26 7.622 -4.913 4.399 1.00 0.00 H new ATOM 0 HG3 MET A 26 6.803 -3.363 4.402 1.00 0.00 H new ATOM 0 HE1 MET A 26 5.119 -3.249 0.877 1.00 0.00 H new ATOM 0 HE2 MET A 26 5.210 -2.505 2.492 1.00 0.00 H new ATOM 0 HE3 MET A 26 6.637 -2.501 1.429 1.00 0.00 H new ATOM 355 N ARG A 27 11.639 -3.901 3.004 1.00 0.00 N ATOM 356 CA ARG A 27 12.911 -3.724 2.320 1.00 0.00 C ATOM 357 C ARG A 27 12.741 -3.038 0.966 1.00 0.00 C ATOM 358 O ARG A 27 11.711 -3.202 0.302 1.00 0.00 O ATOM 359 CB ARG A 27 13.592 -5.088 2.170 1.00 0.00 C ATOM 360 CG ARG A 27 14.953 -5.038 1.535 1.00 0.00 C ATOM 361 CD ARG A 27 15.796 -6.242 1.943 1.00 0.00 C ATOM 362 NE ARG A 27 16.286 -6.113 3.311 1.00 0.00 N ATOM 363 CZ ARG A 27 15.723 -6.671 4.374 1.00 0.00 C ATOM 364 NH1 ARG A 27 14.609 -7.394 4.260 1.00 0.00 N ATOM 365 NH2 ARG A 27 16.254 -6.472 5.579 1.00 0.00 N ATOM 0 H ARG A 27 11.251 -4.840 2.912 1.00 0.00 H new ATOM 0 HA ARG A 27 13.542 -3.068 2.920 1.00 0.00 H new ATOM 0 HB2 ARG A 27 13.681 -5.546 3.155 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.950 -5.737 1.574 1.00 0.00 H new ATOM 0 HG2 ARG A 27 14.850 -5.013 0.450 1.00 0.00 H new ATOM 0 HG3 ARG A 27 15.461 -4.119 1.828 1.00 0.00 H new ATOM 0 HD2 ARG A 27 15.201 -7.151 1.853 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.640 -6.344 1.261 1.00 0.00 H new ATOM 0 HE ARG A 27 17.124 -5.552 3.461 1.00 0.00 H new ATOM 0 HH11 ARG A 27 14.177 -7.525 3.345 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.188 -7.817 5.088 1.00 0.00 H new ATOM 0 HH21 ARG A 27 17.088 -5.894 5.680 1.00 0.00 H new ATOM 0 HH22 ARG A 27 15.827 -6.898 6.401 1.00 0.00 H new ATOM 379 N VAL A 28 13.746 -2.240 0.593 1.00 0.00 N ATOM 380 CA VAL A 28 13.705 -1.481 -0.667 1.00 0.00 C ATOM 381 C VAL A 28 14.951 -1.815 -1.501 1.00 0.00 C ATOM 382 O VAL A 28 16.001 -2.184 -0.977 1.00 0.00 O ATOM 383 CB VAL A 28 13.667 0.029 -0.404 1.00 0.00 C ATOM 384 CG1 VAL A 28 12.460 0.399 0.464 1.00 0.00 C ATOM 385 CG2 VAL A 28 14.948 0.528 0.225 1.00 0.00 C ATOM 0 H VAL A 28 14.595 -2.101 1.140 1.00 0.00 H new ATOM 0 HA VAL A 28 12.800 -1.761 -1.206 1.00 0.00 H new ATOM 0 HB VAL A 28 13.567 0.522 -1.371 1.00 0.00 H new ATOM 0 HG11 VAL A 28 12.453 1.475 0.638 1.00 0.00 H new ATOM 0 HG12 VAL A 28 11.542 0.108 -0.046 1.00 0.00 H new ATOM 0 HG13 VAL A 28 12.525 -0.122 1.419 1.00 0.00 H new ATOM 0 HG21 VAL A 28 14.876 1.603 0.393 1.00 0.00 H new ATOM 0 HG22 VAL A 28 15.107 0.021 1.177 1.00 0.00 H new ATOM 0 HG23 VAL A 28 15.785 0.320 -0.441 1.00 0.00 H new ATOM 395 N ARG A 29 14.788 -1.720 -2.815 1.00 0.00 N ATOM 396 CA ARG A 29 15.887 -1.958 -3.743 1.00 0.00 C ATOM 397 C ARG A 29 16.212 -0.700 -4.541 1.00 0.00 C ATOM 398 O ARG A 29 15.326 -0.097 -5.138 1.00 0.00 O ATOM 399 CB ARG A 29 15.514 -3.124 -4.682 1.00 0.00 C ATOM 400 CG ARG A 29 16.677 -3.928 -5.231 1.00 0.00 C ATOM 401 CD ARG A 29 17.428 -3.192 -6.332 1.00 0.00 C ATOM 402 NE ARG A 29 18.400 -4.077 -6.991 1.00 0.00 N ATOM 403 CZ ARG A 29 19.141 -3.734 -8.028 1.00 0.00 C ATOM 404 NH1 ARG A 29 19.039 -2.521 -8.578 1.00 0.00 N ATOM 405 NH2 ARG A 29 20.001 -4.589 -8.547 1.00 0.00 N ATOM 0 H ARG A 29 13.904 -1.479 -3.263 1.00 0.00 H new ATOM 0 HA ARG A 29 16.780 -2.223 -3.177 1.00 0.00 H new ATOM 0 HB2 ARG A 29 14.851 -3.801 -4.144 1.00 0.00 H new ATOM 0 HB3 ARG A 29 14.946 -2.722 -5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 29 17.367 -4.163 -4.420 1.00 0.00 H new ATOM 0 HG3 ARG A 29 16.307 -4.877 -5.620 1.00 0.00 H new ATOM 0 HD2 ARG A 29 16.720 -2.812 -7.068 1.00 0.00 H new ATOM 0 HD3 ARG A 29 17.944 -2.329 -5.911 1.00 0.00 H new ATOM 0 HE ARG A 29 18.509 -5.021 -6.621 1.00 0.00 H new ATOM 0 HH11 ARG A 29 18.380 -1.842 -8.197 1.00 0.00 H new ATOM 0 HH12 ARG A 29 19.620 -2.274 -9.379 1.00 0.00 H new ATOM 0 HH21 ARG A 29 20.097 -5.522 -8.147 1.00 0.00 H new ATOM 0 HH22 ARG A 29 20.570 -4.317 -9.348 1.00 0.00 H new ATOM 419 N MET A 30 17.476 -0.303 -4.525 1.00 0.00 N ATOM 420 CA MET A 30 17.910 0.887 -5.247 1.00 0.00 C ATOM 421 C MET A 30 18.100 0.562 -6.724 1.00 0.00 C ATOM 422 O MET A 30 19.042 -0.132 -7.097 1.00 0.00 O ATOM 423 CB MET A 30 19.220 1.399 -4.642 1.00 0.00 C ATOM 424 CG MET A 30 19.693 2.725 -5.220 1.00 0.00 C ATOM 425 SD MET A 30 18.526 4.069 -4.892 1.00 0.00 S ATOM 426 CE MET A 30 19.498 5.469 -5.452 1.00 0.00 C ATOM 0 H MET A 30 18.220 -0.786 -4.021 1.00 0.00 H new ATOM 0 HA MET A 30 17.149 1.662 -5.159 1.00 0.00 H new ATOM 0 HB2 MET A 30 19.092 1.509 -3.565 1.00 0.00 H new ATOM 0 HB3 MET A 30 19.997 0.650 -4.796 1.00 0.00 H new ATOM 0 HG2 MET A 30 20.665 2.978 -4.796 1.00 0.00 H new ATOM 0 HG3 MET A 30 19.832 2.621 -6.296 1.00 0.00 H new ATOM 0 HE1 MET A 30 19.235 6.351 -4.868 1.00 0.00 H new ATOM 0 HE2 MET A 30 20.558 5.251 -5.323 1.00 0.00 H new ATOM 0 HE3 MET A 30 19.292 5.657 -6.506 1.00 0.00 H new ATOM 436 N LEU A 31 17.221 1.082 -7.568 1.00 0.00 N ATOM 437 CA LEU A 31 17.237 0.780 -8.996 1.00 0.00 C ATOM 438 C LEU A 31 17.972 1.837 -9.804 1.00 0.00 C ATOM 439 O LEU A 31 18.014 1.779 -11.034 1.00 0.00 O ATOM 440 CB LEU A 31 15.797 0.621 -9.522 1.00 0.00 C ATOM 441 CG LEU A 31 14.734 1.507 -8.842 1.00 0.00 C ATOM 442 CD1 LEU A 31 15.095 2.973 -8.896 1.00 0.00 C ATOM 443 CD2 LEU A 31 13.390 1.293 -9.510 1.00 0.00 C ATOM 0 H LEU A 31 16.479 1.723 -7.286 1.00 0.00 H new ATOM 0 HA LEU A 31 17.779 -0.158 -9.120 1.00 0.00 H new ATOM 0 HB2 LEU A 31 15.794 0.838 -10.590 1.00 0.00 H new ATOM 0 HB3 LEU A 31 15.501 -0.422 -9.407 1.00 0.00 H new ATOM 0 HG LEU A 31 14.686 1.216 -7.793 1.00 0.00 H new ATOM 0 HD11 LEU A 31 14.317 3.558 -8.405 1.00 0.00 H new ATOM 0 HD12 LEU A 31 16.045 3.133 -8.386 1.00 0.00 H new ATOM 0 HD13 LEU A 31 15.183 3.288 -9.936 1.00 0.00 H new ATOM 0 HD21 LEU A 31 12.640 1.920 -9.028 1.00 0.00 H new ATOM 0 HD22 LEU A 31 13.462 1.559 -10.565 1.00 0.00 H new ATOM 0 HD23 LEU A 31 13.101 0.246 -9.418 1.00 0.00 H new ATOM 455 N ASP A 32 18.569 2.807 -9.128 1.00 0.00 N ATOM 456 CA ASP A 32 19.243 3.901 -9.810 1.00 0.00 C ATOM 457 C ASP A 32 20.476 4.366 -9.037 1.00 0.00 C ATOM 458 O ASP A 32 20.702 3.930 -7.901 1.00 0.00 O ATOM 459 CB ASP A 32 18.287 5.072 -10.023 1.00 0.00 C ATOM 460 CG ASP A 32 18.551 5.844 -11.314 1.00 0.00 C ATOM 461 OD1 ASP A 32 19.676 6.339 -11.513 1.00 0.00 O ATOM 462 OD2 ASP A 32 17.617 5.944 -12.137 1.00 0.00 O ATOM 0 H ASP A 32 18.600 2.859 -8.110 1.00 0.00 H new ATOM 0 HA ASP A 32 19.571 3.530 -10.781 1.00 0.00 H new ATOM 0 HB2 ASP A 32 17.263 4.698 -10.035 1.00 0.00 H new ATOM 0 HB3 ASP A 32 18.367 5.755 -9.177 1.00 0.00 H new ATOM 467 N ASP A 33 21.265 5.206 -9.665 1.00 0.00 N ATOM 468 CA ASP A 33 22.474 5.754 -9.054 1.00 0.00 C ATOM 469 C ASP A 33 22.185 7.186 -8.588 1.00 0.00 C ATOM 470 O ASP A 33 21.749 8.020 -9.396 1.00 0.00 O ATOM 471 CB ASP A 33 23.624 5.756 -10.050 1.00 0.00 C ATOM 472 CG ASP A 33 24.948 6.080 -9.381 1.00 0.00 C ATOM 473 OD1 ASP A 33 25.275 7.283 -9.247 1.00 0.00 O ATOM 474 OD2 ASP A 33 25.663 5.138 -8.998 1.00 0.00 O ATOM 0 H ASP A 33 21.095 5.535 -10.615 1.00 0.00 H new ATOM 0 HA ASP A 33 22.761 5.135 -8.204 1.00 0.00 H new ATOM 0 HB2 ASP A 33 23.689 4.781 -10.532 1.00 0.00 H new ATOM 0 HB3 ASP A 33 23.425 6.486 -10.834 1.00 0.00 H new ATOM 479 N TYR A 34 22.459 7.462 -7.317 1.00 0.00 N ATOM 480 CA TYR A 34 22.148 8.777 -6.773 1.00 0.00 C ATOM 481 C TYR A 34 23.027 9.107 -5.557 1.00 0.00 C ATOM 482 O TYR A 34 22.775 8.640 -4.458 1.00 0.00 O ATOM 483 CB TYR A 34 20.667 8.854 -6.393 1.00 0.00 C ATOM 484 CG TYR A 34 20.236 10.214 -5.883 1.00 0.00 C ATOM 485 CD1 TYR A 34 20.043 11.267 -6.749 1.00 0.00 C ATOM 486 CD2 TYR A 34 20.022 10.432 -4.514 1.00 0.00 C ATOM 487 CE1 TYR A 34 19.651 12.511 -6.290 1.00 0.00 C ATOM 488 CE2 TYR A 34 19.633 11.675 -4.051 1.00 0.00 C ATOM 489 CZ TYR A 34 19.451 12.707 -4.931 1.00 0.00 C ATOM 490 OH TYR A 34 19.066 13.943 -4.475 1.00 0.00 O ATOM 0 H TYR A 34 22.885 6.810 -6.659 1.00 0.00 H new ATOM 0 HA TYR A 34 22.359 9.516 -7.546 1.00 0.00 H new ATOM 0 HB2 TYR A 34 20.064 8.595 -7.264 1.00 0.00 H new ATOM 0 HB3 TYR A 34 20.459 8.107 -5.627 1.00 0.00 H new ATOM 0 HD1 TYR A 34 20.201 11.118 -7.807 1.00 0.00 H new ATOM 0 HD2 TYR A 34 20.163 9.621 -3.815 1.00 0.00 H new ATOM 0 HE1 TYR A 34 19.502 13.324 -6.984 1.00 0.00 H new ATOM 0 HE2 TYR A 34 19.473 11.832 -2.995 1.00 0.00 H new ATOM 0 HH TYR A 34 18.189 13.874 -4.042 1.00 0.00 H new ATOM 500 N GLU A 35 24.071 9.889 -5.818 1.00 0.00 N ATOM 501 CA GLU A 35 24.935 10.447 -4.778 1.00 0.00 C ATOM 502 C GLU A 35 25.530 9.354 -3.863 1.00 0.00 C ATOM 503 O GLU A 35 26.411 8.603 -4.260 1.00 0.00 O ATOM 504 CB GLU A 35 24.164 11.502 -3.971 1.00 0.00 C ATOM 505 CG GLU A 35 25.004 12.264 -2.956 1.00 0.00 C ATOM 506 CD GLU A 35 24.190 13.201 -2.112 1.00 0.00 C ATOM 507 OE1 GLU A 35 23.648 12.772 -1.074 1.00 0.00 O ATOM 508 OE2 GLU A 35 24.086 14.391 -2.488 1.00 0.00 O ATOM 0 H GLU A 35 24.344 10.156 -6.764 1.00 0.00 H new ATOM 0 HA GLU A 35 25.783 10.929 -5.265 1.00 0.00 H new ATOM 0 HB2 GLU A 35 23.719 12.216 -4.664 1.00 0.00 H new ATOM 0 HB3 GLU A 35 23.343 11.011 -3.448 1.00 0.00 H new ATOM 0 HG2 GLU A 35 25.517 11.553 -2.309 1.00 0.00 H new ATOM 0 HG3 GLU A 35 25.774 12.830 -3.480 1.00 0.00 H new ATOM 515 N GLU A 36 24.987 9.272 -2.638 1.00 0.00 N ATOM 516 CA GLU A 36 25.480 8.335 -1.635 1.00 0.00 C ATOM 517 C GLU A 36 25.276 6.891 -2.060 1.00 0.00 C ATOM 518 O GLU A 36 26.127 6.032 -1.808 1.00 0.00 O ATOM 519 CB GLU A 36 24.746 8.595 -0.316 1.00 0.00 C ATOM 520 CG GLU A 36 24.873 10.015 0.197 1.00 0.00 C ATOM 521 CD GLU A 36 26.283 10.380 0.585 1.00 0.00 C ATOM 522 OE1 GLU A 36 27.082 10.694 -0.315 1.00 0.00 O ATOM 523 OE2 GLU A 36 26.580 10.384 1.802 1.00 0.00 O ATOM 0 H GLU A 36 24.205 9.848 -2.325 1.00 0.00 H new ATOM 0 HA GLU A 36 26.552 8.491 -1.515 1.00 0.00 H new ATOM 0 HB2 GLU A 36 23.690 8.362 -0.449 1.00 0.00 H new ATOM 0 HB3 GLU A 36 25.130 7.911 0.441 1.00 0.00 H new ATOM 0 HG2 GLU A 36 24.524 10.705 -0.571 1.00 0.00 H new ATOM 0 HG3 GLU A 36 24.220 10.143 1.061 1.00 0.00 H new ATOM 530 N ILE A 37 24.173 6.633 -2.733 1.00 0.00 N ATOM 531 CA ILE A 37 23.774 5.261 -3.044 1.00 0.00 C ATOM 532 C ILE A 37 23.924 5.001 -4.539 1.00 0.00 C ATOM 533 O ILE A 37 23.845 5.922 -5.361 1.00 0.00 O ATOM 534 CB ILE A 37 22.329 5.005 -2.600 1.00 0.00 C ATOM 535 CG1 ILE A 37 22.118 5.511 -1.168 1.00 0.00 C ATOM 536 CG2 ILE A 37 21.987 3.527 -2.689 1.00 0.00 C ATOM 537 CD1 ILE A 37 23.067 4.894 -0.170 1.00 0.00 C ATOM 0 H ILE A 37 23.533 7.349 -3.078 1.00 0.00 H new ATOM 0 HA ILE A 37 24.425 4.577 -2.499 1.00 0.00 H new ATOM 0 HB ILE A 37 21.665 5.550 -3.271 1.00 0.00 H new ATOM 0 HG12 ILE A 37 22.238 6.594 -1.152 1.00 0.00 H new ATOM 0 HG13 ILE A 37 21.093 5.300 -0.863 1.00 0.00 H new ATOM 0 HG21 ILE A 37 20.957 3.372 -2.369 1.00 0.00 H new ATOM 0 HG22 ILE A 37 22.102 3.188 -3.719 1.00 0.00 H new ATOM 0 HG23 ILE A 37 22.657 2.959 -2.044 1.00 0.00 H new ATOM 0 HD11 ILE A 37 22.863 5.296 0.823 1.00 0.00 H new ATOM 0 HD12 ILE A 37 22.931 3.813 -0.159 1.00 0.00 H new ATOM 0 HD13 ILE A 37 24.094 5.127 -0.452 1.00 0.00 H new ATOM 549 N SER A 38 24.124 3.738 -4.895 1.00 0.00 N ATOM 550 CA SER A 38 24.344 3.353 -6.268 1.00 0.00 C ATOM 551 C SER A 38 23.342 2.282 -6.678 1.00 0.00 C ATOM 552 O SER A 38 22.680 1.687 -5.809 1.00 0.00 O ATOM 553 CB SER A 38 25.771 2.837 -6.441 1.00 0.00 C ATOM 554 OG SER A 38 26.170 2.811 -7.804 1.00 0.00 O ATOM 0 H SER A 38 24.137 2.960 -4.236 1.00 0.00 H new ATOM 0 HA SER A 38 24.205 4.224 -6.908 1.00 0.00 H new ATOM 0 HB2 SER A 38 26.455 3.470 -5.876 1.00 0.00 H new ATOM 0 HB3 SER A 38 25.846 1.833 -6.023 1.00 0.00 H new ATOM 0 HG SER A 38 26.137 3.719 -8.172 1.00 0.00 H new ATOM 560 N ALA A 39 23.197 2.043 -7.966 1.00 0.00 N ATOM 561 CA ALA A 39 22.263 1.036 -8.446 1.00 0.00 C ATOM 562 C ALA A 39 22.693 -0.344 -7.981 1.00 0.00 C ATOM 563 O ALA A 39 23.865 -0.741 -8.150 1.00 0.00 O ATOM 564 CB ALA A 39 22.127 1.078 -9.960 1.00 0.00 C ATOM 0 H ALA A 39 23.711 2.530 -8.700 1.00 0.00 H new ATOM 0 HA ALA A 39 21.283 1.258 -8.024 1.00 0.00 H new ATOM 0 HB1 ALA A 39 21.422 0.312 -10.283 1.00 0.00 H new ATOM 0 HB2 ALA A 39 21.763 2.059 -10.266 1.00 0.00 H new ATOM 0 HB3 ALA A 39 23.099 0.893 -10.418 1.00 0.00 H new ATOM 570 N GLY A 40 21.754 -1.090 -7.403 1.00 0.00 N ATOM 571 CA GLY A 40 22.040 -2.412 -6.937 1.00 0.00 C ATOM 572 C GLY A 40 22.109 -2.493 -5.434 1.00 0.00 C ATOM 573 O GLY A 40 22.086 -3.579 -4.853 1.00 0.00 O ATOM 0 H GLY A 40 20.792 -0.786 -7.254 1.00 0.00 H new ATOM 0 HA2 GLY A 40 21.272 -3.095 -7.299 1.00 0.00 H new ATOM 0 HA3 GLY A 40 22.988 -2.745 -7.359 1.00 0.00 H new ATOM 577 N ASP A 41 22.199 -1.345 -4.775 1.00 0.00 N ATOM 578 CA ASP A 41 22.200 -1.297 -3.322 1.00 0.00 C ATOM 579 C ASP A 41 20.815 -1.629 -2.781 1.00 0.00 C ATOM 580 O ASP A 41 19.802 -1.416 -3.452 1.00 0.00 O ATOM 581 CB ASP A 41 22.670 0.058 -2.785 1.00 0.00 C ATOM 582 CG ASP A 41 24.171 0.232 -2.822 1.00 0.00 C ATOM 583 OD1 ASP A 41 24.864 -0.299 -1.932 1.00 0.00 O ATOM 584 OD2 ASP A 41 24.675 0.921 -3.743 1.00 0.00 O ATOM 0 H ASP A 41 22.272 -0.433 -5.227 1.00 0.00 H new ATOM 0 HA ASP A 41 22.912 -2.046 -2.975 1.00 0.00 H new ATOM 0 HB2 ASP A 41 22.205 0.853 -3.369 1.00 0.00 H new ATOM 0 HB3 ASP A 41 22.324 0.173 -1.758 1.00 0.00 H new ATOM 589 N GLU A 42 20.775 -2.176 -1.589 1.00 0.00 N ATOM 590 CA GLU A 42 19.517 -2.535 -0.946 1.00 0.00 C ATOM 591 C GLU A 42 19.469 -1.978 0.461 1.00 0.00 C ATOM 592 O GLU A 42 20.515 -1.703 1.076 1.00 0.00 O ATOM 593 CB GLU A 42 19.353 -4.054 -0.914 1.00 0.00 C ATOM 594 CG GLU A 42 19.233 -4.678 -2.303 1.00 0.00 C ATOM 595 CD GLU A 42 19.394 -6.180 -2.281 1.00 0.00 C ATOM 596 OE1 GLU A 42 18.447 -6.886 -1.886 1.00 0.00 O ATOM 597 OE2 GLU A 42 20.476 -6.670 -2.656 1.00 0.00 O ATOM 0 H GLU A 42 21.604 -2.387 -1.034 1.00 0.00 H new ATOM 0 HA GLU A 42 18.698 -2.105 -1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 42 20.207 -4.494 -0.398 1.00 0.00 H new ATOM 0 HB3 GLU A 42 18.466 -4.305 -0.333 1.00 0.00 H new ATOM 0 HG2 GLU A 42 18.261 -4.427 -2.727 1.00 0.00 H new ATOM 0 HG3 GLU A 42 19.989 -4.245 -2.958 1.00 0.00 H new ATOM 604 N GLY A 43 18.267 -1.786 0.971 1.00 0.00 N ATOM 605 CA GLY A 43 18.108 -1.237 2.286 1.00 0.00 C ATOM 606 C GLY A 43 16.734 -1.516 2.873 1.00 0.00 C ATOM 607 O GLY A 43 15.926 -2.211 2.247 1.00 0.00 O ATOM 0 H GLY A 43 17.395 -2.004 0.489 1.00 0.00 H new ATOM 0 HA2 GLY A 43 18.871 -1.652 2.944 1.00 0.00 H new ATOM 0 HA3 GLY A 43 18.271 -0.160 2.248 1.00 0.00 H new ATOM 611 N GLU A 44 16.481 -0.948 4.042 1.00 0.00 N ATOM 612 CA GLU A 44 15.232 -1.163 4.742 1.00 0.00 C ATOM 613 C GLU A 44 14.560 0.181 5.016 1.00 0.00 C ATOM 614 O GLU A 44 15.231 1.156 5.358 1.00 0.00 O ATOM 615 CB GLU A 44 15.482 -1.930 6.043 1.00 0.00 C ATOM 616 CG GLU A 44 14.220 -2.419 6.722 1.00 0.00 C ATOM 617 CD GLU A 44 14.507 -3.250 7.964 1.00 0.00 C ATOM 618 OE1 GLU A 44 14.960 -2.672 8.973 1.00 0.00 O ATOM 619 OE2 GLU A 44 14.278 -4.472 7.936 1.00 0.00 O ATOM 0 H GLU A 44 17.133 -0.330 4.526 1.00 0.00 H new ATOM 0 HA GLU A 44 14.566 -1.762 4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 44 16.123 -2.786 5.831 1.00 0.00 H new ATOM 0 HB3 GLU A 44 16.028 -1.286 6.733 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.605 -1.562 6.997 1.00 0.00 H new ATOM 0 HG3 GLU A 44 13.640 -3.015 6.017 1.00 0.00 H new ATOM 626 N PHE A 45 13.244 0.222 4.892 1.00 0.00 N ATOM 627 CA PHE A 45 12.480 1.456 4.999 1.00 0.00 C ATOM 628 C PHE A 45 12.251 1.756 6.481 1.00 0.00 C ATOM 629 O PHE A 45 11.582 0.974 7.180 1.00 0.00 O ATOM 630 CB PHE A 45 11.156 1.268 4.267 1.00 0.00 C ATOM 631 CG PHE A 45 10.375 2.531 3.995 1.00 0.00 C ATOM 632 CD1 PHE A 45 9.803 3.249 5.037 1.00 0.00 C ATOM 633 CD2 PHE A 45 10.178 2.983 2.709 1.00 0.00 C ATOM 634 CE1 PHE A 45 9.063 4.384 4.780 1.00 0.00 C ATOM 635 CE2 PHE A 45 9.439 4.116 2.437 1.00 0.00 C ATOM 636 CZ PHE A 45 8.879 4.816 3.486 1.00 0.00 C ATOM 0 H PHE A 45 12.672 -0.603 4.713 1.00 0.00 H new ATOM 0 HA PHE A 45 13.013 2.294 4.550 1.00 0.00 H new ATOM 0 HB2 PHE A 45 11.354 0.773 3.316 1.00 0.00 H new ATOM 0 HB3 PHE A 45 10.530 0.594 4.853 1.00 0.00 H new ATOM 0 HD1 PHE A 45 9.939 2.916 6.055 1.00 0.00 H new ATOM 0 HD2 PHE A 45 10.615 2.434 1.888 1.00 0.00 H new ATOM 0 HE1 PHE A 45 8.626 4.937 5.598 1.00 0.00 H new ATOM 0 HE2 PHE A 45 9.301 4.450 1.419 1.00 0.00 H new ATOM 0 HZ PHE A 45 8.296 5.704 3.292 1.00 0.00 H new ATOM 646 N ARG A 46 12.805 2.842 6.991 1.00 0.00 N ATOM 647 CA ARG A 46 12.644 3.183 8.389 1.00 0.00 C ATOM 648 C ARG A 46 11.331 3.939 8.604 1.00 0.00 C ATOM 649 O ARG A 46 10.497 3.552 9.411 1.00 0.00 O ATOM 650 CB ARG A 46 13.811 4.040 8.871 1.00 0.00 C ATOM 651 CG ARG A 46 15.180 3.485 8.572 1.00 0.00 C ATOM 652 CD ARG A 46 15.356 2.082 9.124 1.00 0.00 C ATOM 653 NE ARG A 46 15.166 2.016 10.571 1.00 0.00 N ATOM 654 CZ ARG A 46 14.765 0.933 11.240 1.00 0.00 C ATOM 655 NH1 ARG A 46 14.522 -0.189 10.589 1.00 0.00 N ATOM 656 NH2 ARG A 46 14.633 0.971 12.571 1.00 0.00 N ATOM 0 H ARG A 46 13.370 3.501 6.456 1.00 0.00 H new ATOM 0 HA ARG A 46 12.624 2.257 8.964 1.00 0.00 H new ATOM 0 HB2 ARG A 46 13.729 5.027 8.415 1.00 0.00 H new ATOM 0 HB3 ARG A 46 13.719 4.178 9.948 1.00 0.00 H new ATOM 0 HG2 ARG A 46 15.339 3.473 7.494 1.00 0.00 H new ATOM 0 HG3 ARG A 46 15.939 4.141 8.999 1.00 0.00 H new ATOM 0 HD2 ARG A 46 14.646 1.413 8.638 1.00 0.00 H new ATOM 0 HD3 ARG A 46 16.354 1.721 8.876 1.00 0.00 H new ATOM 0 HE ARG A 46 15.354 2.861 11.110 1.00 0.00 H new ATOM 0 HH11 ARG A 46 14.641 -0.227 9.577 1.00 0.00 H new ATOM 0 HH12 ARG A 46 14.215 -1.018 11.098 1.00 0.00 H new ATOM 0 HH21 ARG A 46 14.839 1.831 13.080 1.00 0.00 H new ATOM 0 HH22 ARG A 46 14.326 0.140 13.077 1.00 0.00 H new ATOM 670 N GLN A 47 11.165 5.004 7.834 1.00 0.00 N ATOM 671 CA GLN A 47 10.015 5.888 7.961 1.00 0.00 C ATOM 672 C GLN A 47 10.037 6.904 6.834 1.00 0.00 C ATOM 673 O GLN A 47 11.044 7.060 6.155 1.00 0.00 O ATOM 674 CB GLN A 47 10.042 6.593 9.307 1.00 0.00 C ATOM 675 CG GLN A 47 11.256 7.492 9.503 1.00 0.00 C ATOM 676 CD GLN A 47 11.299 8.082 10.897 1.00 0.00 C ATOM 677 OE1 GLN A 47 11.887 7.514 11.805 1.00 0.00 O ATOM 678 NE2 GLN A 47 10.636 9.212 11.075 1.00 0.00 N ATOM 0 H GLN A 47 11.822 5.280 7.104 1.00 0.00 H new ATOM 0 HA GLN A 47 9.099 5.301 7.899 1.00 0.00 H new ATOM 0 HB2 GLN A 47 9.137 7.191 9.412 1.00 0.00 H new ATOM 0 HB3 GLN A 47 10.023 5.845 10.100 1.00 0.00 H new ATOM 0 HG2 GLN A 47 12.166 6.919 9.322 1.00 0.00 H new ATOM 0 HG3 GLN A 47 11.235 8.297 8.768 1.00 0.00 H new ATOM 0 HE21 GLN A 47 10.159 9.653 10.289 1.00 0.00 H new ATOM 0 HE22 GLN A 47 10.602 9.643 11.999 1.00 0.00 H new ATOM 687 N SER A 48 8.919 7.577 6.621 1.00 0.00 N ATOM 688 CA SER A 48 8.827 8.551 5.558 1.00 0.00 C ATOM 689 C SER A 48 8.207 9.836 6.074 1.00 0.00 C ATOM 690 O SER A 48 7.616 9.860 7.148 1.00 0.00 O ATOM 691 CB SER A 48 7.998 7.972 4.406 1.00 0.00 C ATOM 692 OG SER A 48 6.754 7.438 4.889 1.00 0.00 O ATOM 0 H SER A 48 8.067 7.464 7.171 1.00 0.00 H new ATOM 0 HA SER A 48 9.827 8.782 5.192 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.803 8.749 3.667 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.564 7.188 3.903 1.00 0.00 H new ATOM 0 HG SER A 48 6.195 7.173 4.129 1.00 0.00 H new ATOM 749 N PRO A 53 8.434 14.804 0.069 1.00 0.00 N ATOM 750 CA PRO A 53 9.242 13.744 -0.582 1.00 0.00 C ATOM 751 C PRO A 53 10.233 13.006 0.352 1.00 0.00 C ATOM 752 O PRO A 53 10.276 11.777 0.327 1.00 0.00 O ATOM 753 CB PRO A 53 10.010 14.490 -1.669 1.00 0.00 C ATOM 754 CG PRO A 53 9.189 15.690 -1.981 1.00 0.00 C ATOM 755 CD PRO A 53 8.473 16.059 -0.701 1.00 0.00 C ATOM 0 HA PRO A 53 8.588 12.950 -0.942 1.00 0.00 H new ATOM 0 HB2 PRO A 53 11.004 14.773 -1.323 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.145 13.866 -2.553 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.817 16.512 -2.326 1.00 0.00 H new ATOM 0 HG3 PRO A 53 8.476 15.477 -2.778 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.004 16.842 -0.159 1.00 0.00 H new ATOM 0 HD3 PRO A 53 7.469 16.435 -0.901 1.00 0.00 H new ATOM 763 N PRO A 54 11.071 13.724 1.157 1.00 0.00 N ATOM 764 CA PRO A 54 12.108 13.100 1.990 1.00 0.00 C ATOM 765 C PRO A 54 11.645 11.828 2.706 1.00 0.00 C ATOM 766 O PRO A 54 10.669 11.831 3.468 1.00 0.00 O ATOM 767 CB PRO A 54 12.477 14.197 3.007 1.00 0.00 C ATOM 768 CG PRO A 54 11.554 15.344 2.731 1.00 0.00 C ATOM 769 CD PRO A 54 11.092 15.174 1.318 1.00 0.00 C ATOM 0 HA PRO A 54 12.946 12.766 1.379 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.358 13.837 4.029 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.518 14.499 2.895 1.00 0.00 H new ATOM 0 HG2 PRO A 54 10.710 15.339 3.420 1.00 0.00 H new ATOM 0 HG3 PRO A 54 12.067 16.297 2.861 1.00 0.00 H new ATOM 0 HD2 PRO A 54 10.107 15.613 1.159 1.00 0.00 H new ATOM 0 HD3 PRO A 54 11.771 15.650 0.610 1.00 0.00 H new ATOM 777 N VAL A 55 12.366 10.739 2.476 1.00 0.00 N ATOM 778 CA VAL A 55 12.050 9.453 3.094 1.00 0.00 C ATOM 779 C VAL A 55 13.296 8.852 3.755 1.00 0.00 C ATOM 780 O VAL A 55 14.380 8.897 3.175 1.00 0.00 O ATOM 781 CB VAL A 55 11.465 8.475 2.049 1.00 0.00 C ATOM 782 CG1 VAL A 55 12.397 8.327 0.854 1.00 0.00 C ATOM 783 CG2 VAL A 55 11.181 7.114 2.679 1.00 0.00 C ATOM 0 H VAL A 55 13.180 10.719 1.862 1.00 0.00 H new ATOM 0 HA VAL A 55 11.298 9.620 3.865 1.00 0.00 H new ATOM 0 HB VAL A 55 10.523 8.892 1.693 1.00 0.00 H new ATOM 0 HG11 VAL A 55 11.960 7.633 0.136 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.539 9.299 0.381 1.00 0.00 H new ATOM 0 HG13 VAL A 55 13.360 7.943 1.189 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.770 6.443 1.925 1.00 0.00 H new ATOM 0 HG22 VAL A 55 12.107 6.695 3.072 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.463 7.231 3.490 1.00 0.00 H new ATOM 793 N GLN A 56 13.142 8.303 4.948 1.00 0.00 N ATOM 794 CA GLN A 56 14.271 7.820 5.719 1.00 0.00 C ATOM 795 C GLN A 56 14.452 6.326 5.522 1.00 0.00 C ATOM 796 O GLN A 56 13.656 5.525 6.010 1.00 0.00 O ATOM 797 CB GLN A 56 14.064 8.156 7.202 1.00 0.00 C ATOM 798 CG GLN A 56 15.171 7.660 8.112 1.00 0.00 C ATOM 799 CD GLN A 56 15.283 8.487 9.379 1.00 0.00 C ATOM 800 OE1 GLN A 56 14.964 9.686 9.393 1.00 0.00 O ATOM 801 NE2 GLN A 56 15.759 7.863 10.452 1.00 0.00 N ATOM 0 H GLN A 56 12.238 8.181 5.405 1.00 0.00 H new ATOM 0 HA GLN A 56 15.178 8.314 5.371 1.00 0.00 H new ATOM 0 HB2 GLN A 56 13.978 9.237 7.309 1.00 0.00 H new ATOM 0 HB3 GLN A 56 13.118 7.726 7.532 1.00 0.00 H new ATOM 0 HG2 GLN A 56 14.984 6.619 8.375 1.00 0.00 H new ATOM 0 HG3 GLN A 56 16.120 7.688 7.576 1.00 0.00 H new ATOM 0 HE21 GLN A 56 16.010 6.876 10.399 1.00 0.00 H new ATOM 0 HE22 GLN A 56 15.874 8.372 11.329 1.00 0.00 H new ATOM 810 N VAL A 57 15.490 5.941 4.785 1.00 0.00 N ATOM 811 CA VAL A 57 15.755 4.559 4.501 1.00 0.00 C ATOM 812 C VAL A 57 17.142 4.173 4.985 1.00 0.00 C ATOM 813 O VAL A 57 18.098 4.940 4.822 1.00 0.00 O ATOM 814 CB VAL A 57 15.625 4.264 2.998 1.00 0.00 C ATOM 815 CG1 VAL A 57 16.048 2.840 2.658 1.00 0.00 C ATOM 816 CG2 VAL A 57 14.184 4.502 2.517 1.00 0.00 C ATOM 0 H VAL A 57 16.163 6.588 4.374 1.00 0.00 H new ATOM 0 HA VAL A 57 15.013 3.964 5.033 1.00 0.00 H new ATOM 0 HB VAL A 57 16.296 4.950 2.482 1.00 0.00 H new ATOM 0 HG11 VAL A 57 15.940 2.675 1.586 1.00 0.00 H new ATOM 0 HG12 VAL A 57 17.089 2.691 2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.418 2.134 3.199 1.00 0.00 H new ATOM 0 HG21 VAL A 57 14.116 4.287 1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.505 3.847 3.063 1.00 0.00 H new ATOM 0 HG23 VAL A 57 13.908 5.541 2.696 1.00 0.00 H new ATOM 826 N PHE A 58 17.254 3.010 5.615 1.00 0.00 N ATOM 827 CA PHE A 58 18.536 2.512 6.058 1.00 0.00 C ATOM 828 C PHE A 58 19.114 1.599 4.993 1.00 0.00 C ATOM 829 O PHE A 58 18.528 0.566 4.683 1.00 0.00 O ATOM 830 CB PHE A 58 18.431 1.768 7.388 1.00 0.00 C ATOM 831 CG PHE A 58 19.718 1.131 7.821 1.00 0.00 C ATOM 832 CD1 PHE A 58 20.788 1.907 8.224 1.00 0.00 C ATOM 833 CD2 PHE A 58 19.852 -0.254 7.814 1.00 0.00 C ATOM 834 CE1 PHE A 58 21.980 1.319 8.619 1.00 0.00 C ATOM 835 CE2 PHE A 58 21.034 -0.836 8.204 1.00 0.00 C ATOM 836 CZ PHE A 58 22.094 -0.057 8.605 1.00 0.00 C ATOM 0 H PHE A 58 16.466 2.398 5.828 1.00 0.00 H new ATOM 0 HA PHE A 58 19.195 3.365 6.216 1.00 0.00 H new ATOM 0 HB2 PHE A 58 18.102 2.464 8.160 1.00 0.00 H new ATOM 0 HB3 PHE A 58 17.664 0.998 7.305 1.00 0.00 H new ATOM 0 HD1 PHE A 58 20.695 2.983 8.231 1.00 0.00 H new ATOM 0 HD2 PHE A 58 19.024 -0.873 7.501 1.00 0.00 H new ATOM 0 HE1 PHE A 58 22.812 1.932 8.935 1.00 0.00 H new ATOM 0 HE2 PHE A 58 21.131 -1.912 8.196 1.00 0.00 H new ATOM 0 HZ PHE A 58 23.019 -0.523 8.910 1.00 0.00 H new ATOM 846 N TRP A 59 20.234 1.970 4.429 1.00 0.00 N ATOM 847 CA TRP A 59 20.824 1.199 3.363 1.00 0.00 C ATOM 848 C TRP A 59 21.779 0.157 3.921 1.00 0.00 C ATOM 849 O TRP A 59 22.861 0.474 4.437 1.00 0.00 O ATOM 850 CB TRP A 59 21.533 2.128 2.370 1.00 0.00 C ATOM 851 CG TRP A 59 20.568 3.020 1.658 1.00 0.00 C ATOM 852 CD1 TRP A 59 20.265 4.312 1.961 1.00 0.00 C ATOM 853 CD2 TRP A 59 19.741 2.664 0.549 1.00 0.00 C ATOM 854 NE1 TRP A 59 19.314 4.794 1.092 1.00 0.00 N ATOM 855 CE2 TRP A 59 18.970 3.791 0.223 1.00 0.00 C ATOM 856 CE3 TRP A 59 19.574 1.498 -0.213 1.00 0.00 C ATOM 857 CZ2 TRP A 59 18.060 3.799 -0.821 1.00 0.00 C ATOM 858 CZ3 TRP A 59 18.665 1.507 -1.255 1.00 0.00 C ATOM 859 CH2 TRP A 59 17.919 2.660 -1.557 1.00 0.00 C ATOM 0 H TRP A 59 20.759 2.805 4.691 1.00 0.00 H new ATOM 0 HA TRP A 59 20.033 0.671 2.830 1.00 0.00 H new ATOM 0 HB2 TRP A 59 22.266 2.736 2.901 1.00 0.00 H new ATOM 0 HB3 TRP A 59 22.081 1.531 1.642 1.00 0.00 H new ATOM 0 HD1 TRP A 59 20.708 4.877 2.768 1.00 0.00 H new ATOM 0 HE1 TRP A 59 18.929 5.739 1.094 1.00 0.00 H new ATOM 0 HE3 TRP A 59 20.145 0.609 0.010 1.00 0.00 H new ATOM 0 HZ2 TRP A 59 17.479 4.681 -1.045 1.00 0.00 H new ATOM 0 HZ3 TRP A 59 18.526 0.614 -1.846 1.00 0.00 H new ATOM 0 HH2 TRP A 59 17.224 2.643 -2.384 1.00 0.00 H new ATOM 870 N GLU A 60 21.374 -1.108 3.809 1.00 0.00 N ATOM 871 CA GLU A 60 22.056 -2.198 4.454 1.00 0.00 C ATOM 872 C GLU A 60 23.371 -2.505 3.761 1.00 0.00 C ATOM 873 O GLU A 60 24.346 -2.878 4.400 1.00 0.00 O ATOM 874 CB GLU A 60 21.162 -3.444 4.436 1.00 0.00 C ATOM 875 CG GLU A 60 19.794 -3.202 5.039 1.00 0.00 C ATOM 876 CD GLU A 60 18.909 -4.425 4.944 1.00 0.00 C ATOM 877 OE1 GLU A 60 18.516 -4.796 3.824 1.00 0.00 O ATOM 878 OE2 GLU A 60 18.607 -5.033 5.993 1.00 0.00 O ATOM 0 H GLU A 60 20.560 -1.392 3.264 1.00 0.00 H new ATOM 0 HA GLU A 60 22.270 -1.910 5.483 1.00 0.00 H new ATOM 0 HB2 GLU A 60 21.044 -3.784 3.407 1.00 0.00 H new ATOM 0 HB3 GLU A 60 21.657 -4.247 4.983 1.00 0.00 H new ATOM 0 HG2 GLU A 60 19.904 -2.915 6.085 1.00 0.00 H new ATOM 0 HG3 GLU A 60 19.315 -2.367 4.528 1.00 0.00 H new ATOM 885 N SER A 61 23.373 -2.327 2.442 1.00 0.00 N ATOM 886 CA SER A 61 24.548 -2.579 1.634 1.00 0.00 C ATOM 887 C SER A 61 25.689 -1.641 2.034 1.00 0.00 C ATOM 888 O SER A 61 26.859 -2.023 2.030 1.00 0.00 O ATOM 889 CB SER A 61 24.203 -2.415 0.159 1.00 0.00 C ATOM 890 OG SER A 61 25.325 -2.623 -0.669 1.00 0.00 O ATOM 0 H SER A 61 22.562 -2.006 1.913 1.00 0.00 H new ATOM 0 HA SER A 61 24.882 -3.602 1.804 1.00 0.00 H new ATOM 0 HB2 SER A 61 23.417 -3.120 -0.111 1.00 0.00 H new ATOM 0 HB3 SER A 61 23.806 -1.414 -0.012 1.00 0.00 H new ATOM 0 HG SER A 61 25.408 -1.878 -1.301 1.00 0.00 H new ATOM 896 N THR A 62 25.334 -0.426 2.434 1.00 0.00 N ATOM 897 CA THR A 62 26.322 0.572 2.818 1.00 0.00 C ATOM 898 C THR A 62 26.498 0.587 4.344 1.00 0.00 C ATOM 899 O THR A 62 27.628 0.559 4.858 1.00 0.00 O ATOM 900 CB THR A 62 25.885 1.968 2.342 1.00 0.00 C ATOM 901 OG1 THR A 62 25.448 1.903 0.977 1.00 0.00 O ATOM 902 CG2 THR A 62 27.031 2.967 2.446 1.00 0.00 C ATOM 0 H THR A 62 24.367 -0.109 2.501 1.00 0.00 H new ATOM 0 HA THR A 62 27.271 0.313 2.348 1.00 0.00 H new ATOM 0 HB THR A 62 25.068 2.300 2.983 1.00 0.00 H new ATOM 0 HG1 THR A 62 25.169 2.794 0.680 1.00 0.00 H new ATOM 0 HG21 THR A 62 26.693 3.945 2.103 1.00 0.00 H new ATOM 0 HG22 THR A 62 27.358 3.039 3.483 1.00 0.00 H new ATOM 0 HG23 THR A 62 27.863 2.632 1.826 1.00 0.00 H new ATOM 910 N GLY A 63 25.385 0.638 5.059 1.00 0.00 N ATOM 911 CA GLY A 63 25.411 0.627 6.510 1.00 0.00 C ATOM 912 C GLY A 63 25.082 1.992 7.075 1.00 0.00 C ATOM 913 O GLY A 63 25.397 2.293 8.230 1.00 0.00 O ATOM 0 H GLY A 63 24.450 0.688 4.655 1.00 0.00 H new ATOM 0 HA2 GLY A 63 24.696 -0.106 6.883 1.00 0.00 H new ATOM 0 HA3 GLY A 63 26.397 0.315 6.856 1.00 0.00 H new ATOM 917 N ARG A 64 24.449 2.839 6.263 1.00 0.00 N ATOM 918 CA ARG A 64 24.134 4.192 6.677 1.00 0.00 C ATOM 919 C ARG A 64 22.680 4.523 6.355 1.00 0.00 C ATOM 920 O ARG A 64 22.121 4.036 5.374 1.00 0.00 O ATOM 921 CB ARG A 64 25.023 5.192 5.959 1.00 0.00 C ATOM 922 CG ARG A 64 26.516 5.061 6.280 1.00 0.00 C ATOM 923 CD ARG A 64 27.331 6.059 5.497 1.00 0.00 C ATOM 924 NE ARG A 64 26.915 7.451 5.756 1.00 0.00 N ATOM 925 CZ ARG A 64 27.651 8.508 5.444 1.00 0.00 C ATOM 926 NH1 ARG A 64 28.790 8.384 4.806 1.00 0.00 N ATOM 927 NH2 ARG A 64 27.181 9.727 5.723 1.00 0.00 N ATOM 0 H ARG A 64 24.148 2.605 5.317 1.00 0.00 H new ATOM 0 HA ARG A 64 24.301 4.256 7.752 1.00 0.00 H new ATOM 0 HB2 ARG A 64 24.884 5.076 4.884 1.00 0.00 H new ATOM 0 HB3 ARG A 64 24.696 6.200 6.216 1.00 0.00 H new ATOM 0 HG2 ARG A 64 26.676 5.214 7.347 1.00 0.00 H new ATOM 0 HG3 ARG A 64 26.853 4.051 6.049 1.00 0.00 H new ATOM 0 HD2 ARG A 64 28.384 5.944 5.752 1.00 0.00 H new ATOM 0 HD3 ARG A 64 27.236 5.846 4.432 1.00 0.00 H new ATOM 0 HE ARG A 64 26.010 7.608 6.200 1.00 0.00 H new ATOM 0 HH11 ARG A 64 29.127 7.459 4.539 1.00 0.00 H new ATOM 0 HH12 ARG A 64 29.339 9.213 4.577 1.00 0.00 H new ATOM 0 HH21 ARG A 64 26.270 9.832 6.169 1.00 0.00 H new ATOM 0 HH22 ARG A 64 27.733 10.552 5.490 1.00 0.00 H new ATOM 941 N THR A 65 22.075 5.366 7.175 1.00 0.00 N ATOM 942 CA THR A 65 20.762 5.902 6.875 1.00 0.00 C ATOM 943 C THR A 65 20.870 7.076 5.923 1.00 0.00 C ATOM 944 O THR A 65 21.803 7.877 6.014 1.00 0.00 O ATOM 945 CB THR A 65 20.046 6.349 8.167 1.00 0.00 C ATOM 946 OG1 THR A 65 21.005 6.859 9.106 1.00 0.00 O ATOM 947 CG2 THR A 65 19.280 5.198 8.789 1.00 0.00 C ATOM 0 H THR A 65 22.475 5.693 8.055 1.00 0.00 H new ATOM 0 HA THR A 65 20.179 5.112 6.402 1.00 0.00 H new ATOM 0 HB THR A 65 19.336 7.135 7.910 1.00 0.00 H new ATOM 0 HG1 THR A 65 20.544 7.143 9.923 1.00 0.00 H new ATOM 0 HG21 THR A 65 18.785 5.540 9.698 1.00 0.00 H new ATOM 0 HG22 THR A 65 18.533 4.835 8.083 1.00 0.00 H new ATOM 0 HG23 THR A 65 19.971 4.391 9.034 1.00 0.00 H new ATOM 955 N TYR A 66 19.925 7.181 5.012 1.00 0.00 N ATOM 956 CA TYR A 66 19.914 8.249 4.029 1.00 0.00 C ATOM 957 C TYR A 66 18.478 8.598 3.665 1.00 0.00 C ATOM 958 O TYR A 66 17.602 7.739 3.666 1.00 0.00 O ATOM 959 CB TYR A 66 20.693 7.832 2.777 1.00 0.00 C ATOM 960 CG TYR A 66 20.821 8.917 1.735 1.00 0.00 C ATOM 961 CD1 TYR A 66 21.417 10.123 2.043 1.00 0.00 C ATOM 962 CD2 TYR A 66 20.318 8.735 0.453 1.00 0.00 C ATOM 963 CE1 TYR A 66 21.514 11.133 1.084 1.00 0.00 C ATOM 964 CE2 TYR A 66 20.415 9.735 -0.507 1.00 0.00 C ATOM 965 CZ TYR A 66 21.014 10.930 -0.175 1.00 0.00 C ATOM 966 OH TYR A 66 21.118 11.944 -1.106 1.00 0.00 O ATOM 0 H TYR A 66 19.143 6.531 4.930 1.00 0.00 H new ATOM 0 HA TYR A 66 20.397 9.128 4.457 1.00 0.00 H new ATOM 0 HB2 TYR A 66 21.691 7.511 3.075 1.00 0.00 H new ATOM 0 HB3 TYR A 66 20.201 6.969 2.328 1.00 0.00 H new ATOM 0 HD1 TYR A 66 21.812 10.287 3.035 1.00 0.00 H new ATOM 0 HD2 TYR A 66 19.843 7.799 0.198 1.00 0.00 H new ATOM 0 HE1 TYR A 66 21.983 12.073 1.335 1.00 0.00 H new ATOM 0 HE2 TYR A 66 20.025 9.577 -1.502 1.00 0.00 H new ATOM 0 HH TYR A 66 21.982 12.395 -1.004 1.00 0.00 H new ATOM 976 N TRP A 67 18.241 9.872 3.384 1.00 0.00 N ATOM 977 CA TRP A 67 16.919 10.297 2.962 1.00 0.00 C ATOM 978 C TRP A 67 16.852 10.269 1.447 1.00 0.00 C ATOM 979 O TRP A 67 17.555 11.017 0.781 1.00 0.00 O ATOM 980 CB TRP A 67 16.599 11.675 3.514 1.00 0.00 C ATOM 981 CG TRP A 67 16.596 11.715 5.008 1.00 0.00 C ATOM 982 CD1 TRP A 67 15.548 11.407 5.838 1.00 0.00 C ATOM 983 CD2 TRP A 67 17.708 12.036 5.859 1.00 0.00 C ATOM 984 NE1 TRP A 67 15.942 11.527 7.150 1.00 0.00 N ATOM 985 CE2 TRP A 67 17.268 11.911 7.189 1.00 0.00 C ATOM 986 CE3 TRP A 67 19.031 12.428 5.617 1.00 0.00 C ATOM 987 CZ2 TRP A 67 18.111 12.156 8.274 1.00 0.00 C ATOM 988 CZ3 TRP A 67 19.865 12.675 6.693 1.00 0.00 C ATOM 989 CH2 TRP A 67 19.393 12.530 8.010 1.00 0.00 C ATOM 0 H TRP A 67 18.936 10.616 3.440 1.00 0.00 H new ATOM 0 HA TRP A 67 16.167 9.614 3.357 1.00 0.00 H new ATOM 0 HB2 TRP A 67 17.330 12.391 3.138 1.00 0.00 H new ATOM 0 HB3 TRP A 67 15.624 11.992 3.145 1.00 0.00 H new ATOM 0 HD1 TRP A 67 14.561 11.114 5.510 1.00 0.00 H new ATOM 0 HE1 TRP A 67 15.350 11.359 7.964 1.00 0.00 H new ATOM 0 HE3 TRP A 67 19.394 12.536 4.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 67 17.758 12.052 9.289 1.00 0.00 H new ATOM 0 HZ3 TRP A 67 20.886 12.981 6.520 1.00 0.00 H new ATOM 0 HH2 TRP A 67 20.065 12.720 8.833 1.00 0.00 H new ATOM 1000 N VAL A 68 16.027 9.398 0.931 1.00 0.00 N ATOM 1001 CA VAL A 68 15.943 9.110 -0.492 1.00 0.00 C ATOM 1002 C VAL A 68 14.730 9.822 -1.094 1.00 0.00 C ATOM 1003 O VAL A 68 14.241 10.804 -0.548 1.00 0.00 O ATOM 1004 CB VAL A 68 15.861 7.583 -0.766 1.00 0.00 C ATOM 1005 CG1 VAL A 68 16.504 7.235 -2.106 1.00 0.00 C ATOM 1006 CG2 VAL A 68 16.548 6.799 0.342 1.00 0.00 C ATOM 0 H VAL A 68 15.376 8.851 1.494 1.00 0.00 H new ATOM 0 HA VAL A 68 16.853 9.479 -0.964 1.00 0.00 H new ATOM 0 HB VAL A 68 14.806 7.310 -0.797 1.00 0.00 H new ATOM 0 HG11 VAL A 68 16.434 6.160 -2.275 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.985 7.763 -2.906 1.00 0.00 H new ATOM 0 HG13 VAL A 68 17.552 7.533 -2.095 1.00 0.00 H new ATOM 0 HG21 VAL A 68 16.479 5.732 0.130 1.00 0.00 H new ATOM 0 HG22 VAL A 68 17.597 7.090 0.397 1.00 0.00 H new ATOM 0 HG23 VAL A 68 16.062 7.012 1.294 1.00 0.00 H new ATOM 1016 N HIS A 69 14.250 9.292 -2.209 1.00 0.00 N ATOM 1017 CA HIS A 69 13.230 9.970 -3.000 1.00 0.00 C ATOM 1018 C HIS A 69 12.224 8.922 -3.438 1.00 0.00 C ATOM 1019 O HIS A 69 12.635 7.832 -3.844 1.00 0.00 O ATOM 1020 CB HIS A 69 13.843 10.672 -4.217 1.00 0.00 C ATOM 1021 CG HIS A 69 14.730 11.834 -3.864 1.00 0.00 C ATOM 1022 ND1 HIS A 69 14.309 13.139 -3.926 1.00 0.00 N ATOM 1023 CD2 HIS A 69 16.007 11.870 -3.415 1.00 0.00 C ATOM 1024 CE1 HIS A 69 15.286 13.933 -3.546 1.00 0.00 C ATOM 1025 NE2 HIS A 69 16.323 13.200 -3.227 1.00 0.00 N ATOM 0 H HIS A 69 14.550 8.394 -2.588 1.00 0.00 H new ATOM 0 HA HIS A 69 12.747 10.743 -2.402 1.00 0.00 H new ATOM 0 HB2 HIS A 69 14.421 9.947 -4.790 1.00 0.00 H new ATOM 0 HB3 HIS A 69 13.040 11.024 -4.865 1.00 0.00 H new ATOM 0 HD1 HIS A 69 13.382 13.445 -4.221 1.00 0.00 H new ATOM 0 HD2 HIS A 69 16.653 11.022 -3.238 1.00 0.00 H new ATOM 0 HE1 HIS A 69 15.241 15.011 -3.504 1.00 0.00 H new ATOM 1034 N TRP A 70 10.930 9.210 -3.339 1.00 0.00 N ATOM 1035 CA TRP A 70 9.889 8.235 -3.731 1.00 0.00 C ATOM 1036 C TRP A 70 10.140 7.619 -5.103 1.00 0.00 C ATOM 1037 O TRP A 70 10.123 6.403 -5.265 1.00 0.00 O ATOM 1038 CB TRP A 70 8.517 8.892 -3.691 1.00 0.00 C ATOM 1039 CG TRP A 70 8.095 9.300 -2.317 1.00 0.00 C ATOM 1040 CD1 TRP A 70 8.011 10.565 -1.811 1.00 0.00 C ATOM 1041 CD2 TRP A 70 7.685 8.423 -1.250 1.00 0.00 C ATOM 1042 NE1 TRP A 70 7.575 10.540 -0.512 1.00 0.00 N ATOM 1043 CE2 TRP A 70 7.372 9.253 -0.144 1.00 0.00 C ATOM 1044 CE3 TRP A 70 7.558 7.059 -1.145 1.00 0.00 C ATOM 1045 CZ2 TRP A 70 6.935 8.715 1.063 1.00 0.00 C ATOM 1046 CZ3 TRP A 70 7.121 6.522 0.071 1.00 0.00 C ATOM 1047 CH2 TRP A 70 6.821 7.366 1.155 1.00 0.00 C ATOM 0 H TRP A 70 10.568 10.099 -2.995 1.00 0.00 H new ATOM 0 HA TRP A 70 9.928 7.420 -3.009 1.00 0.00 H new ATOM 0 HB2 TRP A 70 8.524 9.770 -4.337 1.00 0.00 H new ATOM 0 HB3 TRP A 70 7.779 8.201 -4.100 1.00 0.00 H new ATOM 0 HD1 TRP A 70 8.255 11.463 -2.359 1.00 0.00 H new ATOM 0 HE1 TRP A 70 7.428 11.357 0.080 1.00 0.00 H new ATOM 0 HE3 TRP A 70 7.790 6.416 -1.981 1.00 0.00 H new ATOM 0 HZ2 TRP A 70 6.694 9.352 1.901 1.00 0.00 H new ATOM 0 HZ3 TRP A 70 7.013 5.453 0.178 1.00 0.00 H new ATOM 0 HH2 TRP A 70 6.491 6.929 2.086 1.00 0.00 H new ATOM 1058 N HIS A 71 10.389 8.449 -6.101 1.00 0.00 N ATOM 1059 CA HIS A 71 10.597 7.964 -7.476 1.00 0.00 C ATOM 1060 C HIS A 71 11.898 7.178 -7.605 1.00 0.00 C ATOM 1061 O HIS A 71 12.154 6.544 -8.635 1.00 0.00 O ATOM 1062 CB HIS A 71 10.597 9.131 -8.479 1.00 0.00 C ATOM 1063 CG HIS A 71 11.768 10.065 -8.343 1.00 0.00 C ATOM 1064 ND1 HIS A 71 12.931 9.898 -9.043 1.00 0.00 N ATOM 1065 CD2 HIS A 71 11.925 11.191 -7.594 1.00 0.00 C ATOM 1066 CE1 HIS A 71 13.761 10.868 -8.739 1.00 0.00 C ATOM 1067 NE2 HIS A 71 13.178 11.670 -7.861 1.00 0.00 N ATOM 0 H HIS A 71 10.454 9.462 -5.997 1.00 0.00 H new ATOM 0 HA HIS A 71 9.767 7.296 -7.706 1.00 0.00 H new ATOM 0 HB2 HIS A 71 10.587 8.725 -9.491 1.00 0.00 H new ATOM 0 HB3 HIS A 71 9.676 9.701 -8.355 1.00 0.00 H new ATOM 0 HD2 HIS A 71 11.200 11.623 -6.919 1.00 0.00 H new ATOM 0 HE1 HIS A 71 14.756 10.992 -9.139 1.00 0.00 H new ATOM 0 HE2 HIS A 71 13.594 12.506 -7.452 1.00 0.00 H new ATOM 1076 N MET A 72 12.742 7.237 -6.571 1.00 0.00 N ATOM 1077 CA MET A 72 14.046 6.585 -6.597 1.00 0.00 C ATOM 1078 C MET A 72 14.004 5.196 -5.941 1.00 0.00 C ATOM 1079 O MET A 72 14.948 4.423 -6.058 1.00 0.00 O ATOM 1080 CB MET A 72 15.055 7.474 -5.866 1.00 0.00 C ATOM 1081 CG MET A 72 16.487 7.037 -6.024 1.00 0.00 C ATOM 1082 SD MET A 72 17.118 7.298 -7.692 1.00 0.00 S ATOM 1083 CE MET A 72 17.021 9.085 -7.830 1.00 0.00 C ATOM 0 H MET A 72 12.540 7.733 -5.703 1.00 0.00 H new ATOM 0 HA MET A 72 14.342 6.445 -7.637 1.00 0.00 H new ATOM 0 HB2 MET A 72 14.956 8.496 -6.233 1.00 0.00 H new ATOM 0 HB3 MET A 72 14.806 7.491 -4.805 1.00 0.00 H new ATOM 0 HG2 MET A 72 17.109 7.584 -5.316 1.00 0.00 H new ATOM 0 HG3 MET A 72 16.569 5.980 -5.771 1.00 0.00 H new ATOM 0 HE1 MET A 72 17.943 9.467 -8.268 1.00 0.00 H new ATOM 0 HE2 MET A 72 16.178 9.356 -8.466 1.00 0.00 H new ATOM 0 HE3 MET A 72 16.883 9.519 -6.840 1.00 0.00 H new ATOM 1093 N LEU A 73 12.905 4.876 -5.261 1.00 0.00 N ATOM 1094 CA LEU A 73 12.836 3.646 -4.491 1.00 0.00 C ATOM 1095 C LEU A 73 12.001 2.586 -5.202 1.00 0.00 C ATOM 1096 O LEU A 73 10.911 2.872 -5.686 1.00 0.00 O ATOM 1097 CB LEU A 73 12.234 3.906 -3.108 1.00 0.00 C ATOM 1098 CG LEU A 73 13.091 4.750 -2.167 1.00 0.00 C ATOM 1099 CD1 LEU A 73 12.349 5.025 -0.887 1.00 0.00 C ATOM 1100 CD2 LEU A 73 14.410 4.080 -1.881 1.00 0.00 C ATOM 0 H LEU A 73 12.061 5.448 -5.230 1.00 0.00 H new ATOM 0 HA LEU A 73 13.857 3.279 -4.385 1.00 0.00 H new ATOM 0 HB2 LEU A 73 11.271 4.401 -3.237 1.00 0.00 H new ATOM 0 HB3 LEU A 73 12.037 2.946 -2.630 1.00 0.00 H new ATOM 0 HG LEU A 73 13.299 5.699 -2.661 1.00 0.00 H new ATOM 0 HD11 LEU A 73 12.973 5.627 -0.227 1.00 0.00 H new ATOM 0 HD12 LEU A 73 11.429 5.565 -1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 73 12.107 4.082 -0.397 1.00 0.00 H new ATOM 0 HD21 LEU A 73 14.997 4.705 -1.209 1.00 0.00 H new ATOM 0 HD22 LEU A 73 14.232 3.111 -1.414 1.00 0.00 H new ATOM 0 HD23 LEU A 73 14.956 3.938 -2.814 1.00 0.00 H new ATOM 1112 N GLU A 74 12.538 1.364 -5.267 1.00 0.00 N ATOM 1113 CA GLU A 74 11.772 0.224 -5.749 1.00 0.00 C ATOM 1114 C GLU A 74 11.455 -0.703 -4.586 1.00 0.00 C ATOM 1115 O GLU A 74 12.242 -0.851 -3.659 1.00 0.00 O ATOM 1116 CB GLU A 74 12.548 -0.549 -6.821 1.00 0.00 C ATOM 1117 CG GLU A 74 11.730 -1.656 -7.468 1.00 0.00 C ATOM 1118 CD GLU A 74 12.512 -2.444 -8.509 1.00 0.00 C ATOM 1119 OE1 GLU A 74 12.540 -2.022 -9.689 1.00 0.00 O ATOM 1120 OE2 GLU A 74 13.076 -3.495 -8.170 1.00 0.00 O ATOM 0 H GLU A 74 13.496 1.145 -4.992 1.00 0.00 H new ATOM 0 HA GLU A 74 10.848 0.595 -6.193 1.00 0.00 H new ATOM 0 HB2 GLU A 74 12.881 0.146 -7.592 1.00 0.00 H new ATOM 0 HB3 GLU A 74 13.443 -0.981 -6.373 1.00 0.00 H new ATOM 0 HG2 GLU A 74 11.376 -2.338 -6.695 1.00 0.00 H new ATOM 0 HG3 GLU A 74 10.848 -1.221 -7.937 1.00 0.00 H new ATOM 1127 N ILE A 75 10.300 -1.319 -4.639 1.00 0.00 N ATOM 1128 CA ILE A 75 9.856 -2.219 -3.599 1.00 0.00 C ATOM 1129 C ILE A 75 9.929 -3.657 -4.098 1.00 0.00 C ATOM 1130 O ILE A 75 9.323 -3.998 -5.109 1.00 0.00 O ATOM 1131 CB ILE A 75 8.428 -1.891 -3.112 1.00 0.00 C ATOM 1132 CG1 ILE A 75 7.905 -2.965 -2.165 1.00 0.00 C ATOM 1133 CG2 ILE A 75 7.479 -1.703 -4.298 1.00 0.00 C ATOM 1134 CD1 ILE A 75 6.501 -2.715 -1.661 1.00 0.00 C ATOM 0 H ILE A 75 9.637 -1.211 -5.407 1.00 0.00 H new ATOM 0 HA ILE A 75 10.521 -2.092 -2.745 1.00 0.00 H new ATOM 0 HB ILE A 75 8.473 -0.953 -2.558 1.00 0.00 H new ATOM 0 HG12 ILE A 75 7.930 -3.928 -2.676 1.00 0.00 H new ATOM 0 HG13 ILE A 75 8.578 -3.040 -1.311 1.00 0.00 H new ATOM 0 HG21 ILE A 75 6.479 -1.473 -3.931 1.00 0.00 H new ATOM 0 HG22 ILE A 75 7.834 -0.883 -4.922 1.00 0.00 H new ATOM 0 HG23 ILE A 75 7.447 -2.619 -4.887 1.00 0.00 H new ATOM 0 HD11 ILE A 75 6.204 -3.524 -0.994 1.00 0.00 H new ATOM 0 HD12 ILE A 75 6.472 -1.769 -1.120 1.00 0.00 H new ATOM 0 HD13 ILE A 75 5.814 -2.671 -2.506 1.00 0.00 H new ATOM 1146 N LEU A 76 10.693 -4.493 -3.399 1.00 0.00 N ATOM 1147 CA LEU A 76 10.785 -5.892 -3.788 1.00 0.00 C ATOM 1148 C LEU A 76 9.665 -6.706 -3.139 1.00 0.00 C ATOM 1149 O LEU A 76 9.362 -7.806 -3.592 1.00 0.00 O ATOM 1150 CB LEU A 76 12.139 -6.489 -3.430 1.00 0.00 C ATOM 1151 CG LEU A 76 12.617 -6.291 -1.994 1.00 0.00 C ATOM 1152 CD1 LEU A 76 13.494 -7.445 -1.575 1.00 0.00 C ATOM 1153 CD2 LEU A 76 13.391 -4.985 -1.876 1.00 0.00 C ATOM 0 H LEU A 76 11.244 -4.233 -2.581 1.00 0.00 H new ATOM 0 HA LEU A 76 10.675 -5.935 -4.872 1.00 0.00 H new ATOM 0 HB2 LEU A 76 12.103 -7.559 -3.632 1.00 0.00 H new ATOM 0 HB3 LEU A 76 12.886 -6.063 -4.099 1.00 0.00 H new ATOM 0 HG LEU A 76 11.747 -6.250 -1.338 1.00 0.00 H new ATOM 0 HD11 LEU A 76 13.829 -7.293 -0.549 1.00 0.00 H new ATOM 0 HD12 LEU A 76 12.928 -8.374 -1.638 1.00 0.00 H new ATOM 0 HD13 LEU A 76 14.360 -7.502 -2.235 1.00 0.00 H new ATOM 0 HD21 LEU A 76 13.728 -4.853 -0.848 1.00 0.00 H new ATOM 0 HD22 LEU A 76 14.255 -5.013 -2.540 1.00 0.00 H new ATOM 0 HD23 LEU A 76 12.745 -4.153 -2.156 1.00 0.00 H new