USER MOD reduce.3.24.130724 H: found=0, std=0, add=421, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 422 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 47 SER OG : rot -150:sc= -0.648 USER MOD Set 1.2: A 50 THR OG1 : rot 180:sc= -0.867 USER MOD Set 2.1: A 17 SER OG : rot 49:sc= 0.325 USER MOD Set 2.2: A 19 HIS : no HE2:sc= -0.206 K(o=0.12,f=-4.9!) USER MOD Single : A 9 MET CE :methyl 178:sc= -4.21! (180deg=-4.52!) USER MOD Single : A 14 HIS : no HD1:sc= -1.56 K(o=-1.6,f=-2.6) USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 82:sc= -1.87 USER MOD Single : A 27 GLN : amide:sc= -0.0692 K(o=-0.069,f=-1.7!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= -0.536 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 80 N MET A 9 5.007 -4.382 -4.317 1.00 0.00 N ATOM 81 CA MET A 9 4.897 -2.950 -4.574 1.00 0.00 C ATOM 82 C MET A 9 3.564 -2.618 -5.236 1.00 0.00 C ATOM 83 O MET A 9 3.149 -3.280 -6.187 1.00 0.00 O ATOM 84 CB MET A 9 6.052 -2.479 -5.460 1.00 0.00 C ATOM 85 CG MET A 9 7.352 -2.265 -4.701 1.00 0.00 C ATOM 86 SD MET A 9 7.534 -0.576 -4.097 1.00 0.00 S ATOM 87 CE MET A 9 5.863 -0.227 -3.557 1.00 0.00 C ATOM 0 HA MET A 9 4.947 -2.429 -3.618 1.00 0.00 H new ATOM 0 HB2 MET A 9 6.218 -3.214 -6.248 1.00 0.00 H new ATOM 0 HB3 MET A 9 5.768 -1.547 -5.948 1.00 0.00 H new ATOM 0 HG2 MET A 9 7.394 -2.955 -3.858 1.00 0.00 H new ATOM 0 HG3 MET A 9 8.192 -2.506 -5.352 1.00 0.00 H new ATOM 0 HE1 MET A 9 5.822 0.772 -3.124 1.00 0.00 H new ATOM 0 HE2 MET A 9 5.186 -0.281 -4.410 1.00 0.00 H new ATOM 0 HE3 MET A 9 5.562 -0.960 -2.808 1.00 0.00 H new ATOM 97 N PHE A 10 2.896 -1.587 -4.727 1.00 0.00 N ATOM 98 CA PHE A 10 1.609 -1.168 -5.269 1.00 0.00 C ATOM 99 C PHE A 10 1.440 0.345 -5.159 1.00 0.00 C ATOM 100 O PHE A 10 1.491 0.909 -4.066 1.00 0.00 O ATOM 101 CB PHE A 10 0.468 -1.874 -4.534 1.00 0.00 C ATOM 102 CG PHE A 10 0.406 -3.351 -4.803 1.00 0.00 C ATOM 103 CD1 PHE A 10 1.310 -4.215 -4.207 1.00 0.00 C ATOM 104 CD2 PHE A 10 -0.557 -3.874 -5.650 1.00 0.00 C ATOM 105 CE1 PHE A 10 1.255 -5.574 -4.453 1.00 0.00 C ATOM 106 CE2 PHE A 10 -0.617 -5.232 -5.900 1.00 0.00 C ATOM 107 CZ PHE A 10 0.290 -6.083 -5.300 1.00 0.00 C ATOM 0 H PHE A 10 3.225 -1.027 -3.940 1.00 0.00 H new ATOM 0 HA PHE A 10 1.579 -1.444 -6.323 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.582 -1.712 -3.462 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.478 -1.419 -4.826 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.066 -3.822 -3.543 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.270 -3.213 -6.121 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.966 -6.237 -3.983 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.372 -5.627 -6.564 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.245 -7.145 -5.493 1.00 0.00 H new ATOM 117 N VAL A 11 1.239 0.996 -6.301 1.00 0.00 N ATOM 118 CA VAL A 11 1.062 2.443 -6.334 1.00 0.00 C ATOM 119 C VAL A 11 -0.411 2.819 -6.223 1.00 0.00 C ATOM 120 O VAL A 11 -1.292 1.975 -6.386 1.00 0.00 O ATOM 121 CB VAL A 11 1.639 3.049 -7.627 1.00 0.00 C ATOM 122 CG1 VAL A 11 1.584 4.568 -7.576 1.00 0.00 C ATOM 123 CG2 VAL A 11 3.064 2.567 -7.852 1.00 0.00 C ATOM 0 H VAL A 11 1.195 0.544 -7.215 1.00 0.00 H new ATOM 0 HA VAL A 11 1.603 2.848 -5.479 1.00 0.00 H new ATOM 0 HB VAL A 11 1.030 2.715 -8.467 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.996 4.978 -8.498 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.549 4.891 -7.466 1.00 0.00 H new ATOM 0 HG13 VAL A 11 2.168 4.925 -6.728 1.00 0.00 H new ATOM 0 HG21 VAL A 11 3.456 3.005 -8.770 1.00 0.00 H new ATOM 0 HG22 VAL A 11 3.688 2.870 -7.011 1.00 0.00 H new ATOM 0 HG23 VAL A 11 3.071 1.480 -7.937 1.00 0.00 H new ATOM 133 N ALA A 12 -0.672 4.092 -5.945 1.00 0.00 N ATOM 134 CA ALA A 12 -2.039 4.581 -5.815 1.00 0.00 C ATOM 135 C ALA A 12 -2.510 5.245 -7.105 1.00 0.00 C ATOM 136 O ALA A 12 -3.559 4.897 -7.647 1.00 0.00 O ATOM 137 CB ALA A 12 -2.143 5.553 -4.650 1.00 0.00 C ATOM 0 H ALA A 12 0.045 4.803 -5.805 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.687 3.727 -5.620 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.169 5.910 -4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.857 5.047 -3.728 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.477 6.399 -4.821 1.00 0.00 H new ATOM 143 N LEU A 13 -1.728 6.204 -7.590 1.00 0.00 N ATOM 144 CA LEU A 13 -2.066 6.918 -8.817 1.00 0.00 C ATOM 145 C LEU A 13 -3.375 7.685 -8.658 1.00 0.00 C ATOM 146 O LEU A 13 -4.066 7.962 -9.638 1.00 0.00 O ATOM 147 CB LEU A 13 -2.174 5.939 -9.987 1.00 0.00 C ATOM 148 CG LEU A 13 -1.076 4.878 -10.078 1.00 0.00 C ATOM 149 CD1 LEU A 13 -1.469 3.635 -9.294 1.00 0.00 C ATOM 150 CD2 LEU A 13 -0.793 4.527 -11.531 1.00 0.00 C ATOM 0 H LEU A 13 -0.857 6.505 -7.153 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.270 7.634 -9.023 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -3.137 5.432 -9.923 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.176 6.511 -10.915 1.00 0.00 H new ATOM 0 HG LEU A 13 -0.165 5.286 -9.640 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.676 2.891 -9.370 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -1.621 3.898 -8.247 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.392 3.224 -9.702 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -0.009 3.771 -11.577 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -1.700 4.138 -11.995 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.467 5.420 -12.064 1.00 0.00 H new ATOM 162 N HIS A 14 -3.708 8.026 -7.417 1.00 0.00 N ATOM 163 CA HIS A 14 -4.933 8.764 -7.130 1.00 0.00 C ATOM 164 C HIS A 14 -4.863 9.417 -5.752 1.00 0.00 C ATOM 165 O HIS A 14 -4.101 8.986 -4.886 1.00 0.00 O ATOM 166 CB HIS A 14 -6.143 7.833 -7.205 1.00 0.00 C ATOM 167 CG HIS A 14 -6.625 7.588 -8.602 1.00 0.00 C ATOM 168 ND1 HIS A 14 -6.698 8.580 -9.557 1.00 0.00 N ATOM 169 CD2 HIS A 14 -7.058 6.456 -9.204 1.00 0.00 C ATOM 170 CE1 HIS A 14 -7.156 8.069 -10.686 1.00 0.00 C ATOM 171 NE2 HIS A 14 -7.382 6.781 -10.498 1.00 0.00 N ATOM 0 H HIS A 14 -3.147 7.803 -6.595 1.00 0.00 H new ATOM 0 HA HIS A 14 -5.040 9.548 -7.879 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.886 6.879 -6.746 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -6.956 8.260 -6.618 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -7.134 5.479 -8.751 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -7.318 8.612 -11.606 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -7.739 6.133 -11.200 1.00 0.00 H new ATOM 180 N THR A 15 -5.664 10.460 -5.556 1.00 0.00 N ATOM 181 CA THR A 15 -5.692 11.174 -4.286 1.00 0.00 C ATOM 182 C THR A 15 -6.947 10.832 -3.491 1.00 0.00 C ATOM 183 O THR A 15 -8.032 11.338 -3.778 1.00 0.00 O ATOM 184 CB THR A 15 -5.631 12.698 -4.497 1.00 0.00 C ATOM 185 OG1 THR A 15 -4.602 13.022 -5.440 1.00 0.00 O ATOM 186 CG2 THR A 15 -5.365 13.416 -3.182 1.00 0.00 C ATOM 0 H THR A 15 -6.302 10.829 -6.261 1.00 0.00 H new ATOM 0 HA THR A 15 -4.812 10.857 -3.726 1.00 0.00 H new ATOM 0 HB THR A 15 -6.595 13.028 -4.885 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.571 13.993 -5.570 1.00 0.00 H new ATOM 0 HG21 THR A 15 -5.326 14.491 -3.356 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.165 13.191 -2.476 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.413 13.080 -2.770 1.00 0.00 H new ATOM 194 N TYR A 16 -6.792 9.972 -2.491 1.00 0.00 N ATOM 195 CA TYR A 16 -7.914 9.562 -1.655 1.00 0.00 C ATOM 196 C TYR A 16 -7.795 10.154 -0.254 1.00 0.00 C ATOM 197 O TYR A 16 -6.869 9.834 0.491 1.00 0.00 O ATOM 198 CB TYR A 16 -7.984 8.036 -1.572 1.00 0.00 C ATOM 199 CG TYR A 16 -9.113 7.528 -0.703 1.00 0.00 C ATOM 200 CD1 TYR A 16 -8.947 7.380 0.669 1.00 0.00 C ATOM 201 CD2 TYR A 16 -10.345 7.197 -1.254 1.00 0.00 C ATOM 202 CE1 TYR A 16 -9.975 6.915 1.466 1.00 0.00 C ATOM 203 CE2 TYR A 16 -11.379 6.733 -0.463 1.00 0.00 C ATOM 204 CZ TYR A 16 -11.189 6.594 0.896 1.00 0.00 C ATOM 205 OH TYR A 16 -12.216 6.132 1.687 1.00 0.00 O ATOM 0 H TYR A 16 -5.900 9.545 -2.239 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.830 9.937 -2.111 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -8.100 7.631 -2.577 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -7.039 7.658 -1.183 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -7.999 7.633 1.119 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.497 7.304 -2.318 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -9.829 6.803 2.530 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.331 6.481 -0.907 1.00 0.00 H new ATOM 0 HH TYR A 16 -12.672 6.891 2.108 1.00 0.00 H new ATOM 215 N SER A 17 -8.741 11.019 0.097 1.00 0.00 N ATOM 216 CA SER A 17 -8.742 11.660 1.408 1.00 0.00 C ATOM 217 C SER A 17 -9.411 10.767 2.448 1.00 0.00 C ATOM 218 O SER A 17 -10.637 10.666 2.498 1.00 0.00 O ATOM 219 CB SER A 17 -9.460 13.009 1.339 1.00 0.00 C ATOM 220 OG SER A 17 -10.729 12.880 0.722 1.00 0.00 O ATOM 0 H SER A 17 -9.516 11.292 -0.507 1.00 0.00 H new ATOM 0 HA SER A 17 -7.706 11.823 1.707 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.580 13.412 2.344 1.00 0.00 H new ATOM 0 HB3 SER A 17 -8.851 13.720 0.781 1.00 0.00 H new ATOM 0 HG SER A 17 -11.219 12.137 1.133 1.00 0.00 H new ATOM 226 N ALA A 18 -8.597 10.122 3.277 1.00 0.00 N ATOM 227 CA ALA A 18 -9.109 9.240 4.318 1.00 0.00 C ATOM 228 C ALA A 18 -10.201 9.926 5.132 1.00 0.00 C ATOM 229 O ALA A 18 -10.072 11.093 5.503 1.00 0.00 O ATOM 230 CB ALA A 18 -7.978 8.785 5.228 1.00 0.00 C ATOM 0 H ALA A 18 -7.580 10.194 3.248 1.00 0.00 H new ATOM 0 HA ALA A 18 -9.547 8.366 3.835 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -8.375 8.127 6.001 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -7.233 8.248 4.641 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -7.514 9.654 5.695 1.00 0.00 H new ATOM 236 N HIS A 19 -11.277 9.195 5.405 1.00 0.00 N ATOM 237 CA HIS A 19 -12.393 9.735 6.175 1.00 0.00 C ATOM 238 C HIS A 19 -12.564 8.976 7.487 1.00 0.00 C ATOM 239 O HIS A 19 -13.136 9.495 8.446 1.00 0.00 O ATOM 240 CB HIS A 19 -13.684 9.665 5.359 1.00 0.00 C ATOM 241 CG HIS A 19 -13.850 10.805 4.402 1.00 0.00 C ATOM 242 ND1 HIS A 19 -12.796 11.375 3.720 1.00 0.00 N ATOM 243 CD2 HIS A 19 -14.957 11.481 4.013 1.00 0.00 C ATOM 244 CE1 HIS A 19 -13.246 12.353 2.955 1.00 0.00 C ATOM 245 NE2 HIS A 19 -14.555 12.437 3.114 1.00 0.00 N ATOM 0 H HIS A 19 -11.400 8.228 5.105 1.00 0.00 H new ATOM 0 HA HIS A 19 -12.174 10.778 6.405 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -13.702 8.728 4.802 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -14.534 9.647 6.041 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -11.821 11.086 3.795 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -15.968 11.301 4.348 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -12.646 12.978 2.310 1.00 0.00 H new ATOM 254 N ARG A 20 -12.067 7.744 7.522 1.00 0.00 N ATOM 255 CA ARG A 20 -12.167 6.913 8.715 1.00 0.00 C ATOM 256 C ARG A 20 -10.783 6.595 9.274 1.00 0.00 C ATOM 257 O ARG A 20 -9.770 6.685 8.580 1.00 0.00 O ATOM 258 CB ARG A 20 -12.911 5.614 8.398 1.00 0.00 C ATOM 259 CG ARG A 20 -14.422 5.733 8.518 1.00 0.00 C ATOM 260 CD ARG A 20 -15.045 6.237 7.226 1.00 0.00 C ATOM 261 NE ARG A 20 -16.437 5.814 7.089 1.00 0.00 N ATOM 262 CZ ARG A 20 -17.277 6.330 6.198 1.00 0.00 C ATOM 263 NH1 ARG A 20 -16.869 7.282 5.370 1.00 0.00 N ATOM 264 NH2 ARG A 20 -18.528 5.893 6.135 1.00 0.00 N ATOM 0 H ARG A 20 -11.591 7.299 6.737 1.00 0.00 H new ATOM 0 HA ARG A 20 -12.726 7.469 9.468 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -12.659 5.299 7.385 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -12.562 4.831 9.072 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -14.846 4.761 8.773 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -14.671 6.413 9.333 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -14.992 7.325 7.198 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -14.469 5.868 6.377 1.00 0.00 H new ATOM 0 HE ARG A 20 -16.783 5.083 7.711 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -15.908 7.620 5.416 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -17.516 7.676 4.687 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -18.845 5.161 6.771 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -19.173 6.289 5.451 1.00 0.00 H new ATOM 278 N PRO A 21 -10.737 6.214 10.560 1.00 0.00 N ATOM 279 CA PRO A 21 -9.484 5.875 11.240 1.00 0.00 C ATOM 280 C PRO A 21 -8.882 4.570 10.730 1.00 0.00 C ATOM 281 O PRO A 21 -7.840 4.127 11.213 1.00 0.00 O ATOM 282 CB PRO A 21 -9.903 5.734 12.706 1.00 0.00 C ATOM 283 CG PRO A 21 -11.349 5.379 12.653 1.00 0.00 C ATOM 284 CD PRO A 21 -11.905 6.084 11.447 1.00 0.00 C ATOM 0 HA PRO A 21 -8.713 6.627 11.073 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -9.324 4.961 13.211 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -9.743 6.662 13.255 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -11.483 4.300 12.571 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -11.862 5.696 13.561 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -12.704 5.509 10.978 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -12.323 7.057 11.707 1.00 0.00 H new ATOM 292 N GLU A 22 -9.544 3.961 9.752 1.00 0.00 N ATOM 293 CA GLU A 22 -9.072 2.706 9.177 1.00 0.00 C ATOM 294 C GLU A 22 -8.690 2.889 7.711 1.00 0.00 C ATOM 295 O GLU A 22 -7.906 2.114 7.163 1.00 0.00 O ATOM 296 CB GLU A 22 -10.148 1.625 9.304 1.00 0.00 C ATOM 297 CG GLU A 22 -11.419 1.939 8.534 1.00 0.00 C ATOM 298 CD GLU A 22 -12.347 0.743 8.427 1.00 0.00 C ATOM 299 OE1 GLU A 22 -12.415 -0.041 9.397 1.00 0.00 O ATOM 300 OE2 GLU A 22 -13.003 0.592 7.376 1.00 0.00 O ATOM 0 H GLU A 22 -10.408 4.315 9.341 1.00 0.00 H new ATOM 0 HA GLU A 22 -8.186 2.393 9.729 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -9.743 0.677 8.949 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -10.395 1.492 10.357 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -11.944 2.759 9.025 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -11.158 2.282 7.533 1.00 0.00 H new ATOM 307 N GLU A 23 -9.249 3.918 7.084 1.00 0.00 N ATOM 308 CA GLU A 23 -8.968 4.201 5.681 1.00 0.00 C ATOM 309 C GLU A 23 -7.562 4.770 5.513 1.00 0.00 C ATOM 310 O GLU A 23 -7.045 5.452 6.399 1.00 0.00 O ATOM 311 CB GLU A 23 -9.998 5.184 5.119 1.00 0.00 C ATOM 312 CG GLU A 23 -11.369 4.567 4.899 1.00 0.00 C ATOM 313 CD GLU A 23 -12.388 5.574 4.402 1.00 0.00 C ATOM 314 OE1 GLU A 23 -12.253 6.770 4.736 1.00 0.00 O ATOM 315 OE2 GLU A 23 -13.321 5.166 3.679 1.00 0.00 O ATOM 0 H GLU A 23 -9.899 4.570 7.524 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.032 3.264 5.128 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.094 6.028 5.802 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.631 5.581 4.172 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.286 3.754 4.178 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -11.721 4.130 5.834 1.00 0.00 H new ATOM 322 N LEU A 24 -6.948 4.485 4.370 1.00 0.00 N ATOM 323 CA LEU A 24 -5.601 4.967 4.084 1.00 0.00 C ATOM 324 C LEU A 24 -5.633 6.091 3.053 1.00 0.00 C ATOM 325 O LEU A 24 -6.205 5.941 1.973 1.00 0.00 O ATOM 326 CB LEU A 24 -4.724 3.820 3.578 1.00 0.00 C ATOM 327 CG LEU A 24 -3.231 3.929 3.889 1.00 0.00 C ATOM 328 CD1 LEU A 24 -2.470 2.768 3.268 1.00 0.00 C ATOM 329 CD2 LEU A 24 -2.679 5.257 3.394 1.00 0.00 C ATOM 0 H LEU A 24 -7.361 3.923 3.626 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.178 5.359 5.009 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.097 2.889 4.005 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.845 3.746 2.497 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.100 3.885 4.970 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -1.409 2.863 3.500 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -2.847 1.828 3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -2.607 2.780 2.187 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -1.615 5.317 3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.822 5.331 2.316 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.204 6.075 3.887 1.00 0.00 H new ATOM 341 N ASP A 25 -5.013 7.216 3.393 1.00 0.00 N ATOM 342 CA ASP A 25 -4.967 8.365 2.496 1.00 0.00 C ATOM 343 C ASP A 25 -4.056 8.087 1.304 1.00 0.00 C ATOM 344 O ASP A 25 -2.836 8.000 1.448 1.00 0.00 O ATOM 345 CB ASP A 25 -4.481 9.606 3.247 1.00 0.00 C ATOM 346 CG ASP A 25 -5.198 9.800 4.568 1.00 0.00 C ATOM 347 OD1 ASP A 25 -5.165 8.872 5.403 1.00 0.00 O ATOM 348 OD2 ASP A 25 -5.794 10.880 4.767 1.00 0.00 O ATOM 0 H ASP A 25 -4.535 7.357 4.283 1.00 0.00 H new ATOM 0 HA ASP A 25 -5.976 8.546 2.125 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.409 9.522 3.427 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -4.631 10.487 2.623 1.00 0.00 H new ATOM 353 N LEU A 26 -4.656 7.948 0.127 1.00 0.00 N ATOM 354 CA LEU A 26 -3.899 7.679 -1.091 1.00 0.00 C ATOM 355 C LEU A 26 -3.427 8.978 -1.736 1.00 0.00 C ATOM 356 O LEU A 26 -4.166 9.960 -1.789 1.00 0.00 O ATOM 357 CB LEU A 26 -4.754 6.886 -2.081 1.00 0.00 C ATOM 358 CG LEU A 26 -5.468 5.657 -1.517 1.00 0.00 C ATOM 359 CD1 LEU A 26 -6.380 5.041 -2.567 1.00 0.00 C ATOM 360 CD2 LEU A 26 -4.457 4.634 -1.019 1.00 0.00 C ATOM 0 H LEU A 26 -5.664 8.017 -0.010 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.023 7.089 -0.823 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.504 7.556 -2.501 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -4.117 6.565 -2.905 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.081 5.972 -0.673 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.880 4.168 -2.148 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -7.126 5.773 -2.875 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.788 4.740 -3.432 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.983 3.766 -0.621 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.817 4.323 -1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -3.846 5.079 -0.234 1.00 0.00 H new ATOM 372 N GLN A 27 -2.192 8.974 -2.227 1.00 0.00 N ATOM 373 CA GLN A 27 -1.622 10.151 -2.871 1.00 0.00 C ATOM 374 C GLN A 27 -1.130 9.820 -4.276 1.00 0.00 C ATOM 375 O GLN A 27 -0.149 9.097 -4.447 1.00 0.00 O ATOM 376 CB GLN A 27 -0.470 10.709 -2.033 1.00 0.00 C ATOM 377 CG GLN A 27 -0.916 11.321 -0.715 1.00 0.00 C ATOM 378 CD GLN A 27 0.067 12.347 -0.185 1.00 0.00 C ATOM 379 OE1 GLN A 27 1.107 12.599 -0.794 1.00 0.00 O ATOM 380 NE2 GLN A 27 -0.258 12.944 0.956 1.00 0.00 N ATOM 0 H GLN A 27 -1.567 8.169 -2.191 1.00 0.00 H new ATOM 0 HA GLN A 27 -2.405 10.905 -2.949 1.00 0.00 H new ATOM 0 HB2 GLN A 27 0.241 9.908 -1.830 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.058 11.465 -2.614 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -1.890 11.792 -0.849 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -1.043 10.530 0.024 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.131 12.704 1.427 1.00 0.00 H new ATOM 0 HE22 GLN A 27 0.365 13.643 1.362 1.00 0.00 H new ATOM 389 N LYS A 28 -1.819 10.353 -5.279 1.00 0.00 N ATOM 390 CA LYS A 28 -1.454 10.115 -6.670 1.00 0.00 C ATOM 391 C LYS A 28 0.060 10.163 -6.851 1.00 0.00 C ATOM 392 O LYS A 28 0.666 11.233 -6.810 1.00 0.00 O ATOM 393 CB LYS A 28 -2.119 11.152 -7.578 1.00 0.00 C ATOM 394 CG LYS A 28 -2.413 10.636 -8.977 1.00 0.00 C ATOM 395 CD LYS A 28 -2.397 11.759 -10.000 1.00 0.00 C ATOM 396 CE LYS A 28 -2.436 11.219 -11.421 1.00 0.00 C ATOM 397 NZ LYS A 28 -3.770 10.650 -11.761 1.00 0.00 N ATOM 0 H LYS A 28 -2.634 10.953 -5.154 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.805 9.121 -6.946 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.051 11.481 -7.118 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.473 12.027 -7.651 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -1.674 9.883 -9.251 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.387 10.146 -8.988 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -3.252 12.415 -9.835 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.500 12.364 -9.864 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.193 12.019 -12.120 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.672 10.450 -11.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.756 10.292 -12.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.991 9.870 -11.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.496 11.390 -11.674 1.00 0.00 H new ATOM 411 N GLY A 29 0.665 8.996 -7.052 1.00 0.00 N ATOM 412 CA GLY A 29 2.103 8.928 -7.237 1.00 0.00 C ATOM 413 C GLY A 29 2.835 8.554 -5.964 1.00 0.00 C ATOM 414 O GLY A 29 3.892 9.106 -5.663 1.00 0.00 O ATOM 0 H GLY A 29 0.185 8.097 -7.090 1.00 0.00 H new ATOM 0 HA2 GLY A 29 2.332 8.197 -8.012 1.00 0.00 H new ATOM 0 HA3 GLY A 29 2.466 9.893 -7.591 1.00 0.00 H new ATOM 418 N GLU A 30 2.269 7.614 -5.213 1.00 0.00 N ATOM 419 CA GLU A 30 2.874 7.169 -3.963 1.00 0.00 C ATOM 420 C GLU A 30 3.000 5.649 -3.930 1.00 0.00 C ATOM 421 O GLU A 30 2.087 4.931 -4.335 1.00 0.00 O ATOM 422 CB GLU A 30 2.045 7.649 -2.770 1.00 0.00 C ATOM 423 CG GLU A 30 0.822 6.791 -2.494 1.00 0.00 C ATOM 424 CD GLU A 30 0.208 7.069 -1.135 1.00 0.00 C ATOM 425 OE1 GLU A 30 0.523 8.125 -0.548 1.00 0.00 O ATOM 426 OE2 GLU A 30 -0.586 6.231 -0.659 1.00 0.00 O ATOM 0 H GLU A 30 1.393 7.147 -5.448 1.00 0.00 H new ATOM 0 HA GLU A 30 3.873 7.600 -3.899 1.00 0.00 H new ATOM 0 HB2 GLU A 30 2.676 7.663 -1.882 1.00 0.00 H new ATOM 0 HB3 GLU A 30 1.725 8.675 -2.950 1.00 0.00 H new ATOM 0 HG2 GLU A 30 0.076 6.969 -3.269 1.00 0.00 H new ATOM 0 HG3 GLU A 30 1.100 5.739 -2.554 1.00 0.00 H new ATOM 433 N GLY A 31 4.140 5.165 -3.446 1.00 0.00 N ATOM 434 CA GLY A 31 4.365 3.734 -3.370 1.00 0.00 C ATOM 435 C GLY A 31 3.825 3.129 -2.089 1.00 0.00 C ATOM 436 O GLY A 31 4.318 3.423 -1.000 1.00 0.00 O ATOM 0 H GLY A 31 4.911 5.739 -3.105 1.00 0.00 H new ATOM 0 HA2 GLY A 31 3.893 3.249 -4.224 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.434 3.533 -3.440 1.00 0.00 H new ATOM 440 N ILE A 32 2.809 2.283 -2.219 1.00 0.00 N ATOM 441 CA ILE A 32 2.201 1.636 -1.063 1.00 0.00 C ATOM 442 C ILE A 32 2.638 0.179 -0.955 1.00 0.00 C ATOM 443 O ILE A 32 2.837 -0.496 -1.966 1.00 0.00 O ATOM 444 CB ILE A 32 0.664 1.696 -1.127 1.00 0.00 C ATOM 445 CG1 ILE A 32 0.188 3.151 -1.134 1.00 0.00 C ATOM 446 CG2 ILE A 32 0.054 0.940 0.044 1.00 0.00 C ATOM 447 CD1 ILE A 32 -1.184 3.335 -1.743 1.00 0.00 C ATOM 0 H ILE A 32 2.389 2.029 -3.113 1.00 0.00 H new ATOM 0 HA ILE A 32 2.541 2.181 -0.182 1.00 0.00 H new ATOM 0 HB ILE A 32 0.336 1.221 -2.051 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.175 3.526 -0.110 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.906 3.757 -1.686 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -1.033 0.992 -0.016 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.370 -0.103 0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.388 1.388 0.980 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.456 4.390 -1.714 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.172 2.991 -2.777 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.914 2.756 -1.177 1.00 0.00 H new ATOM 459 N ARG A 33 2.782 -0.301 0.275 1.00 0.00 N ATOM 460 CA ARG A 33 3.195 -1.678 0.515 1.00 0.00 C ATOM 461 C ARG A 33 2.036 -2.504 1.068 1.00 0.00 C ATOM 462 O ARG A 33 1.699 -2.407 2.248 1.00 0.00 O ATOM 463 CB ARG A 33 4.374 -1.718 1.489 1.00 0.00 C ATOM 464 CG ARG A 33 5.268 -2.934 1.312 1.00 0.00 C ATOM 465 CD ARG A 33 6.299 -3.034 2.426 1.00 0.00 C ATOM 466 NE ARG A 33 7.421 -3.893 2.058 1.00 0.00 N ATOM 467 CZ ARG A 33 8.362 -3.541 1.189 1.00 0.00 C ATOM 468 NH1 ARG A 33 8.316 -2.352 0.603 1.00 0.00 N ATOM 469 NH2 ARG A 33 9.352 -4.378 0.906 1.00 0.00 N ATOM 0 H ARG A 33 2.619 0.244 1.122 1.00 0.00 H new ATOM 0 HA ARG A 33 3.505 -2.109 -0.437 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.972 -0.816 1.360 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.992 -1.704 2.510 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.657 -3.837 1.298 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.775 -2.877 0.349 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.669 -2.038 2.668 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.824 -3.424 3.326 1.00 0.00 H new ATOM 0 HE ARG A 33 7.486 -4.814 2.492 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.557 -1.706 0.819 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.040 -2.084 -0.064 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.391 -5.293 1.356 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.074 -4.107 0.239 1.00 0.00 H new ATOM 483 N VAL A 34 1.431 -3.316 0.207 1.00 0.00 N ATOM 484 CA VAL A 34 0.312 -4.159 0.609 1.00 0.00 C ATOM 485 C VAL A 34 0.747 -5.199 1.636 1.00 0.00 C ATOM 486 O VAL A 34 1.601 -6.042 1.358 1.00 0.00 O ATOM 487 CB VAL A 34 -0.312 -4.878 -0.602 1.00 0.00 C ATOM 488 CG1 VAL A 34 -1.170 -6.048 -0.144 1.00 0.00 C ATOM 489 CG2 VAL A 34 -1.127 -3.904 -1.439 1.00 0.00 C ATOM 0 H VAL A 34 1.697 -3.408 -0.773 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.434 -3.502 1.056 1.00 0.00 H new ATOM 0 HB VAL A 34 0.493 -5.270 -1.224 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.603 -6.544 -1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.554 -6.757 0.409 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.969 -5.683 0.501 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -1.560 -4.430 -2.290 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -1.925 -3.480 -0.830 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.480 -3.103 -1.798 1.00 0.00 H new ATOM 499 N LEU A 35 0.155 -5.134 2.823 1.00 0.00 N ATOM 500 CA LEU A 35 0.481 -6.070 3.893 1.00 0.00 C ATOM 501 C LEU A 35 -0.586 -7.155 4.011 1.00 0.00 C ATOM 502 O LEU A 35 -0.340 -8.318 3.696 1.00 0.00 O ATOM 503 CB LEU A 35 0.619 -5.328 5.223 1.00 0.00 C ATOM 504 CG LEU A 35 1.189 -3.911 5.145 1.00 0.00 C ATOM 505 CD1 LEU A 35 0.629 -3.048 6.265 1.00 0.00 C ATOM 506 CD2 LEU A 35 2.709 -3.944 5.203 1.00 0.00 C ATOM 0 H LEU A 35 -0.554 -4.443 3.069 1.00 0.00 H new ATOM 0 HA LEU A 35 1.431 -6.545 3.649 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -0.364 -5.277 5.692 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.256 -5.919 5.881 1.00 0.00 H new ATOM 0 HG LEU A 35 0.891 -3.472 4.193 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.046 -2.043 6.193 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -0.456 -2.998 6.178 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.896 -3.484 7.228 1.00 0.00 H new ATOM 0 HD21 LEU A 35 3.097 -2.927 5.146 1.00 0.00 H new ATOM 0 HD22 LEU A 35 3.028 -4.402 6.139 1.00 0.00 H new ATOM 0 HD23 LEU A 35 3.093 -4.526 4.365 1.00 0.00 H new ATOM 518 N GLY A 36 -1.772 -6.764 4.465 1.00 0.00 N ATOM 519 CA GLY A 36 -2.859 -7.714 4.614 1.00 0.00 C ATOM 520 C GLY A 36 -3.908 -7.571 3.529 1.00 0.00 C ATOM 521 O GLY A 36 -3.863 -6.634 2.732 1.00 0.00 O ATOM 0 H GLY A 36 -2.000 -5.806 4.732 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -2.457 -8.727 4.595 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -3.327 -7.575 5.588 1.00 0.00 H new ATOM 525 N LYS A 37 -4.853 -8.503 3.496 1.00 0.00 N ATOM 526 CA LYS A 37 -5.918 -8.479 2.500 1.00 0.00 C ATOM 527 C LYS A 37 -7.288 -8.431 3.169 1.00 0.00 C ATOM 528 O LYS A 37 -7.750 -9.424 3.731 1.00 0.00 O ATOM 529 CB LYS A 37 -5.824 -9.707 1.592 1.00 0.00 C ATOM 530 CG LYS A 37 -6.992 -9.844 0.631 1.00 0.00 C ATOM 531 CD LYS A 37 -6.793 -11.006 -0.327 1.00 0.00 C ATOM 532 CE LYS A 37 -8.104 -11.430 -0.971 1.00 0.00 C ATOM 533 NZ LYS A 37 -7.883 -12.191 -2.231 1.00 0.00 N ATOM 0 H LYS A 37 -4.904 -9.286 4.148 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.796 -7.579 1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -4.898 -9.655 1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.767 -10.602 2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.913 -9.990 1.195 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.108 -8.920 0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.081 -10.722 -1.102 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.360 -11.851 0.209 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.671 -12.044 -0.271 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -8.707 -10.547 -1.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -8.801 -12.462 -2.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -7.365 -11.597 -2.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -7.329 -13.047 -2.027 1.00 0.00 H new ATOM 547 N TYR A 38 -7.933 -7.272 3.104 1.00 0.00 N ATOM 548 CA TYR A 38 -9.250 -7.095 3.704 1.00 0.00 C ATOM 549 C TYR A 38 -10.272 -8.027 3.060 1.00 0.00 C ATOM 550 O TYR A 38 -10.819 -8.913 3.717 1.00 0.00 O ATOM 551 CB TYR A 38 -9.708 -5.643 3.562 1.00 0.00 C ATOM 552 CG TYR A 38 -10.649 -5.194 4.657 1.00 0.00 C ATOM 553 CD1 TYR A 38 -10.250 -5.198 5.988 1.00 0.00 C ATOM 554 CD2 TYR A 38 -11.938 -4.769 4.361 1.00 0.00 C ATOM 555 CE1 TYR A 38 -11.107 -4.791 6.992 1.00 0.00 C ATOM 556 CE2 TYR A 38 -12.801 -4.358 5.358 1.00 0.00 C ATOM 557 CZ TYR A 38 -12.381 -4.371 6.672 1.00 0.00 C ATOM 558 OH TYR A 38 -13.239 -3.963 7.668 1.00 0.00 O ATOM 0 H TYR A 38 -7.565 -6.441 2.642 1.00 0.00 H new ATOM 0 HA TYR A 38 -9.174 -7.343 4.763 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -8.833 -4.994 3.558 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -10.201 -5.519 2.598 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -9.253 -5.525 6.242 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -12.271 -4.760 3.334 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -10.781 -4.802 8.022 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -13.799 -4.028 5.110 1.00 0.00 H new ATOM 0 HH TYR A 38 -14.096 -3.698 7.273 1.00 0.00 H new ATOM 568 N GLN A 39 -10.523 -7.820 1.772 1.00 0.00 N ATOM 569 CA GLN A 39 -11.479 -8.642 1.038 1.00 0.00 C ATOM 570 C GLN A 39 -11.485 -8.278 -0.443 1.00 0.00 C ATOM 571 O GLN A 39 -10.823 -7.329 -0.862 1.00 0.00 O ATOM 572 CB GLN A 39 -12.882 -8.473 1.623 1.00 0.00 C ATOM 573 CG GLN A 39 -13.406 -7.049 1.546 1.00 0.00 C ATOM 574 CD GLN A 39 -14.861 -6.939 1.959 1.00 0.00 C ATOM 575 OE1 GLN A 39 -15.184 -6.336 2.982 1.00 0.00 O ATOM 576 NE2 GLN A 39 -15.749 -7.523 1.162 1.00 0.00 N ATOM 0 H GLN A 39 -10.078 -7.091 1.215 1.00 0.00 H new ATOM 0 HA GLN A 39 -11.175 -9.684 1.136 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -13.569 -9.133 1.094 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -12.873 -8.792 2.665 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -12.801 -6.408 2.187 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -13.293 -6.679 0.527 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -15.437 -8.013 0.323 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -16.743 -7.482 1.389 1.00 0.00 H new ATOM 585 N ASP A 40 -12.237 -9.039 -1.230 1.00 0.00 N ATOM 586 CA ASP A 40 -12.330 -8.797 -2.665 1.00 0.00 C ATOM 587 C ASP A 40 -12.684 -7.340 -2.948 1.00 0.00 C ATOM 588 O ASP A 40 -13.837 -6.933 -2.814 1.00 0.00 O ATOM 589 CB ASP A 40 -13.376 -9.720 -3.293 1.00 0.00 C ATOM 590 CG ASP A 40 -12.783 -11.036 -3.756 1.00 0.00 C ATOM 591 OD1 ASP A 40 -11.691 -11.015 -4.362 1.00 0.00 O ATOM 592 OD2 ASP A 40 -13.410 -12.088 -3.511 1.00 0.00 O ATOM 0 H ASP A 40 -12.791 -9.829 -0.899 1.00 0.00 H new ATOM 0 HA ASP A 40 -11.357 -9.009 -3.108 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -14.166 -9.916 -2.568 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -13.840 -9.215 -4.141 1.00 0.00 H new ATOM 597 N GLY A 41 -11.683 -6.558 -3.341 1.00 0.00 N ATOM 598 CA GLY A 41 -11.908 -5.155 -3.635 1.00 0.00 C ATOM 599 C GLY A 41 -11.180 -4.237 -2.674 1.00 0.00 C ATOM 600 O GLY A 41 -10.811 -3.118 -3.033 1.00 0.00 O ATOM 0 H GLY A 41 -10.720 -6.872 -3.461 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -11.581 -4.943 -4.653 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.977 -4.945 -3.594 1.00 0.00 H new ATOM 604 N TRP A 42 -10.973 -4.708 -1.450 1.00 0.00 N ATOM 605 CA TRP A 42 -10.285 -3.920 -0.434 1.00 0.00 C ATOM 606 C TRP A 42 -9.030 -4.635 0.053 1.00 0.00 C ATOM 607 O TRP A 42 -9.039 -5.848 0.270 1.00 0.00 O ATOM 608 CB TRP A 42 -11.219 -3.644 0.746 1.00 0.00 C ATOM 609 CG TRP A 42 -12.365 -2.743 0.398 1.00 0.00 C ATOM 610 CD1 TRP A 42 -13.623 -3.123 0.025 1.00 0.00 C ATOM 611 CD2 TRP A 42 -12.357 -1.311 0.390 1.00 0.00 C ATOM 612 NE1 TRP A 42 -14.397 -2.014 -0.215 1.00 0.00 N ATOM 613 CE2 TRP A 42 -13.645 -0.890 0.003 1.00 0.00 C ATOM 614 CE3 TRP A 42 -11.390 -0.344 0.674 1.00 0.00 C ATOM 615 CZ2 TRP A 42 -13.985 0.455 -0.108 1.00 0.00 C ATOM 616 CZ3 TRP A 42 -11.729 0.991 0.563 1.00 0.00 C ATOM 617 CH2 TRP A 42 -13.018 1.381 0.176 1.00 0.00 C ATOM 0 H TRP A 42 -11.272 -5.632 -1.137 1.00 0.00 H new ATOM 0 HA TRP A 42 -9.989 -2.972 -0.884 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -11.610 -4.590 1.119 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -10.646 -3.194 1.557 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -13.959 -4.145 -0.068 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -15.374 -2.026 -0.508 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -10.394 -0.635 0.975 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -14.977 0.758 -0.408 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 -10.988 1.747 0.778 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -13.253 2.432 0.100 1.00 0.00 H new ATOM 628 N LEU A 43 -7.951 -3.878 0.222 1.00 0.00 N ATOM 629 CA LEU A 43 -6.686 -4.441 0.683 1.00 0.00 C ATOM 630 C LEU A 43 -6.044 -3.544 1.736 1.00 0.00 C ATOM 631 O LEU A 43 -6.318 -2.346 1.798 1.00 0.00 O ATOM 632 CB LEU A 43 -5.729 -4.630 -0.495 1.00 0.00 C ATOM 633 CG LEU A 43 -6.331 -5.254 -1.755 1.00 0.00 C ATOM 634 CD1 LEU A 43 -5.411 -5.042 -2.947 1.00 0.00 C ATOM 635 CD2 LEU A 43 -6.596 -6.737 -1.540 1.00 0.00 C ATOM 0 H LEU A 43 -7.927 -2.873 0.047 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.891 -5.412 1.135 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -5.312 -3.658 -0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -4.898 -5.254 -0.166 1.00 0.00 H new ATOM 0 HG LEU A 43 -7.281 -4.762 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.856 -5.493 -3.834 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.272 -3.974 -3.114 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.446 -5.507 -2.749 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -7.024 -7.165 -2.446 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -5.660 -7.244 -1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -7.294 -6.866 -0.713 1.00 0.00 H new ATOM 647 N LYS A 44 -5.185 -4.132 2.563 1.00 0.00 N ATOM 648 CA LYS A 44 -4.499 -3.387 3.612 1.00 0.00 C ATOM 649 C LYS A 44 -3.022 -3.209 3.276 1.00 0.00 C ATOM 650 O LYS A 44 -2.309 -4.182 3.034 1.00 0.00 O ATOM 651 CB LYS A 44 -4.645 -4.107 4.955 1.00 0.00 C ATOM 652 CG LYS A 44 -3.796 -3.505 6.062 1.00 0.00 C ATOM 653 CD LYS A 44 -4.171 -4.071 7.421 1.00 0.00 C ATOM 654 CE LYS A 44 -3.702 -3.166 8.550 1.00 0.00 C ATOM 655 NZ LYS A 44 -3.799 -3.837 9.876 1.00 0.00 N ATOM 0 H LYS A 44 -4.948 -5.123 2.526 1.00 0.00 H new ATOM 0 HA LYS A 44 -4.958 -2.401 3.683 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -5.692 -4.085 5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -4.372 -5.155 4.828 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -2.743 -3.702 5.862 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -3.921 -2.422 6.070 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -5.252 -4.196 7.479 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.729 -5.060 7.539 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -2.670 -2.866 8.370 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -4.302 -2.256 8.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -3.470 -3.187 10.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.788 -4.101 10.060 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -3.207 -4.692 9.877 1.00 0.00 H new ATOM 669 N GLY A 45 -2.569 -1.959 3.263 1.00 0.00 N ATOM 670 CA GLY A 45 -1.179 -1.677 2.957 1.00 0.00 C ATOM 671 C GLY A 45 -0.657 -0.463 3.699 1.00 0.00 C ATOM 672 O GLY A 45 -1.432 0.312 4.262 1.00 0.00 O ATOM 0 H GLY A 45 -3.140 -1.137 3.459 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -0.571 -2.545 3.213 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -1.072 -1.517 1.884 1.00 0.00 H new ATOM 676 N LEU A 46 0.661 -0.295 3.703 1.00 0.00 N ATOM 677 CA LEU A 46 1.287 0.833 4.384 1.00 0.00 C ATOM 678 C LEU A 46 1.931 1.785 3.381 1.00 0.00 C ATOM 679 O LEU A 46 2.923 1.445 2.736 1.00 0.00 O ATOM 680 CB LEU A 46 2.337 0.336 5.379 1.00 0.00 C ATOM 681 CG LEU A 46 3.236 1.407 5.998 1.00 0.00 C ATOM 682 CD1 LEU A 46 4.362 1.775 5.045 1.00 0.00 C ATOM 683 CD2 LEU A 46 2.422 2.639 6.365 1.00 0.00 C ATOM 0 H LEU A 46 1.317 -0.926 3.242 1.00 0.00 H new ATOM 0 HA LEU A 46 0.511 1.374 4.925 1.00 0.00 H new ATOM 0 HB2 LEU A 46 1.825 -0.190 6.185 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.970 -0.394 4.874 1.00 0.00 H new ATOM 0 HG LEU A 46 3.677 1.002 6.909 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.991 2.538 5.503 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.962 0.890 4.832 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.941 2.161 4.116 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.078 3.391 6.804 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.953 3.045 5.469 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.651 2.365 7.085 1.00 0.00 H new ATOM 695 N SER A 47 1.361 2.979 3.256 1.00 0.00 N ATOM 696 CA SER A 47 1.878 3.980 2.330 1.00 0.00 C ATOM 697 C SER A 47 3.335 4.309 2.644 1.00 0.00 C ATOM 698 O SER A 47 3.641 4.890 3.687 1.00 0.00 O ATOM 699 CB SER A 47 1.031 5.252 2.395 1.00 0.00 C ATOM 700 OG SER A 47 1.323 6.115 1.310 1.00 0.00 O ATOM 0 H SER A 47 0.541 3.277 3.784 1.00 0.00 H new ATOM 0 HA SER A 47 1.825 3.568 1.322 1.00 0.00 H new ATOM 0 HB2 SER A 47 -0.027 4.989 2.380 1.00 0.00 H new ATOM 0 HB3 SER A 47 1.218 5.770 3.336 1.00 0.00 H new ATOM 0 HG SER A 47 1.182 7.045 1.585 1.00 0.00 H new ATOM 706 N LEU A 48 4.228 3.935 1.736 1.00 0.00 N ATOM 707 CA LEU A 48 5.654 4.189 1.914 1.00 0.00 C ATOM 708 C LEU A 48 5.953 5.683 1.842 1.00 0.00 C ATOM 709 O LEU A 48 7.004 6.139 2.294 1.00 0.00 O ATOM 710 CB LEU A 48 6.462 3.443 0.852 1.00 0.00 C ATOM 711 CG LEU A 48 6.154 1.954 0.697 1.00 0.00 C ATOM 712 CD1 LEU A 48 6.707 1.428 -0.619 1.00 0.00 C ATOM 713 CD2 LEU A 48 6.723 1.167 1.869 1.00 0.00 C ATOM 0 H LEU A 48 3.991 3.454 0.868 1.00 0.00 H new ATOM 0 HA LEU A 48 5.943 3.826 2.901 1.00 0.00 H new ATOM 0 HB2 LEU A 48 6.297 3.930 -0.109 1.00 0.00 H new ATOM 0 HB3 LEU A 48 7.521 3.552 1.087 1.00 0.00 H new ATOM 0 HG LEU A 48 5.072 1.826 0.690 1.00 0.00 H new ATOM 0 HD11 LEU A 48 6.478 0.366 -0.712 1.00 0.00 H new ATOM 0 HD12 LEU A 48 6.252 1.971 -1.448 1.00 0.00 H new ATOM 0 HD13 LEU A 48 7.788 1.569 -0.642 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.494 0.109 1.742 1.00 0.00 H new ATOM 0 HD22 LEU A 48 7.804 1.303 1.908 1.00 0.00 H new ATOM 0 HD23 LEU A 48 6.279 1.525 2.798 1.00 0.00 H new ATOM 725 N LEU A 49 5.022 6.441 1.273 1.00 0.00 N ATOM 726 CA LEU A 49 5.185 7.885 1.143 1.00 0.00 C ATOM 727 C LEU A 49 4.779 8.596 2.429 1.00 0.00 C ATOM 728 O LEU A 49 5.590 9.279 3.057 1.00 0.00 O ATOM 729 CB LEU A 49 4.351 8.409 -0.028 1.00 0.00 C ATOM 730 CG LEU A 49 4.319 9.927 -0.203 1.00 0.00 C ATOM 731 CD1 LEU A 49 4.086 10.292 -1.661 1.00 0.00 C ATOM 732 CD2 LEU A 49 3.245 10.544 0.681 1.00 0.00 C ATOM 0 H LEU A 49 4.146 6.080 0.894 1.00 0.00 H new ATOM 0 HA LEU A 49 6.238 8.091 0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 49 4.733 7.965 -0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 49 3.327 8.056 0.095 1.00 0.00 H new ATOM 0 HG LEU A 49 5.286 10.328 0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 49 4.066 11.377 -1.766 1.00 0.00 H new ATOM 0 HD12 LEU A 49 4.891 9.883 -2.272 1.00 0.00 H new ATOM 0 HD13 LEU A 49 3.133 9.878 -1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 49 3.237 11.625 0.543 1.00 0.00 H new ATOM 0 HD22 LEU A 49 2.271 10.136 0.409 1.00 0.00 H new ATOM 0 HD23 LEU A 49 3.456 10.313 1.725 1.00 0.00 H new ATOM 744 N THR A 50 3.519 8.431 2.819 1.00 0.00 N ATOM 745 CA THR A 50 3.006 9.056 4.032 1.00 0.00 C ATOM 746 C THR A 50 3.374 8.243 5.268 1.00 0.00 C ATOM 747 O THR A 50 3.668 8.800 6.324 1.00 0.00 O ATOM 748 CB THR A 50 1.475 9.218 3.975 1.00 0.00 C ATOM 749 OG1 THR A 50 0.862 7.971 3.629 1.00 0.00 O ATOM 750 CG2 THR A 50 1.081 10.281 2.961 1.00 0.00 C ATOM 0 H THR A 50 2.835 7.870 2.312 1.00 0.00 H new ATOM 0 HA THR A 50 3.467 10.042 4.099 1.00 0.00 H new ATOM 0 HB THR A 50 1.128 9.531 4.960 1.00 0.00 H new ATOM 0 HG1 THR A 50 -0.111 8.083 3.597 1.00 0.00 H new ATOM 0 HG21 THR A 50 -0.004 10.378 2.938 1.00 0.00 H new ATOM 0 HG22 THR A 50 1.525 11.236 3.244 1.00 0.00 H new ATOM 0 HG23 THR A 50 1.440 9.992 1.973 1.00 0.00 H new ATOM 758 N GLY A 51 3.356 6.921 5.128 1.00 0.00 N ATOM 759 CA GLY A 51 3.691 6.053 6.241 1.00 0.00 C ATOM 760 C GLY A 51 2.476 5.673 7.066 1.00 0.00 C ATOM 761 O GLY A 51 2.595 5.366 8.252 1.00 0.00 O ATOM 0 H GLY A 51 3.115 6.436 4.264 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.166 5.148 5.862 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.419 6.552 6.881 1.00 0.00 H new ATOM 765 N ARG A 52 1.306 5.696 6.437 1.00 0.00 N ATOM 766 CA ARG A 52 0.064 5.354 7.122 1.00 0.00 C ATOM 767 C ARG A 52 -0.466 4.006 6.644 1.00 0.00 C ATOM 768 O ARG A 52 -0.258 3.616 5.495 1.00 0.00 O ATOM 769 CB ARG A 52 -0.987 6.440 6.888 1.00 0.00 C ATOM 770 CG ARG A 52 -0.497 7.842 7.211 1.00 0.00 C ATOM 771 CD ARG A 52 -1.647 8.758 7.601 1.00 0.00 C ATOM 772 NE ARG A 52 -1.175 10.030 8.142 1.00 0.00 N ATOM 773 CZ ARG A 52 -1.964 10.910 8.747 1.00 0.00 C ATOM 774 NH1 ARG A 52 -3.258 10.657 8.889 1.00 0.00 N ATOM 775 NH2 ARG A 52 -1.460 12.046 9.212 1.00 0.00 N ATOM 0 H ARG A 52 1.191 5.947 5.455 1.00 0.00 H new ATOM 0 HA ARG A 52 0.273 5.285 8.189 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -1.306 6.407 5.846 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -1.864 6.222 7.497 1.00 0.00 H new ATOM 0 HG2 ARG A 52 0.226 7.797 8.025 1.00 0.00 H new ATOM 0 HG3 ARG A 52 0.022 8.256 6.346 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -2.273 8.945 6.729 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -2.273 8.259 8.341 1.00 0.00 H new ATOM 0 HE ARG A 52 -0.184 10.255 8.050 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -3.649 9.785 8.533 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -3.862 11.335 9.354 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -0.465 12.244 9.105 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -2.067 12.721 9.677 1.00 0.00 H new ATOM 789 N THR A 53 -1.153 3.297 7.535 1.00 0.00 N ATOM 790 CA THR A 53 -1.712 1.992 7.206 1.00 0.00 C ATOM 791 C THR A 53 -3.235 2.016 7.264 1.00 0.00 C ATOM 792 O THR A 53 -3.822 2.416 8.269 1.00 0.00 O ATOM 793 CB THR A 53 -1.191 0.901 8.160 1.00 0.00 C ATOM 794 OG1 THR A 53 0.216 1.067 8.372 1.00 0.00 O ATOM 795 CG2 THR A 53 -1.463 -0.486 7.596 1.00 0.00 C ATOM 0 H THR A 53 -1.335 3.605 8.490 1.00 0.00 H new ATOM 0 HA THR A 53 -1.393 1.759 6.190 1.00 0.00 H new ATOM 0 HB THR A 53 -1.716 0.999 9.110 1.00 0.00 H new ATOM 0 HG1 THR A 53 0.539 0.371 8.981 1.00 0.00 H new ATOM 0 HG21 THR A 53 -1.086 -1.240 8.287 1.00 0.00 H new ATOM 0 HG22 THR A 53 -2.536 -0.620 7.462 1.00 0.00 H new ATOM 0 HG23 THR A 53 -0.961 -0.592 6.634 1.00 0.00 H new ATOM 803 N GLY A 54 -3.871 1.584 6.179 1.00 0.00 N ATOM 804 CA GLY A 54 -5.321 1.564 6.128 1.00 0.00 C ATOM 805 C GLY A 54 -5.851 0.645 5.044 1.00 0.00 C ATOM 806 O GLY A 54 -5.095 -0.124 4.450 1.00 0.00 O ATOM 0 H GLY A 54 -3.408 1.248 5.335 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -5.711 1.244 7.094 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -5.689 2.575 5.955 1.00 0.00 H new ATOM 810 N ILE A 55 -7.152 0.725 4.788 1.00 0.00 N ATOM 811 CA ILE A 55 -7.781 -0.107 3.769 1.00 0.00 C ATOM 812 C ILE A 55 -8.122 0.710 2.527 1.00 0.00 C ATOM 813 O ILE A 55 -8.873 1.682 2.596 1.00 0.00 O ATOM 814 CB ILE A 55 -9.064 -0.773 4.299 1.00 0.00 C ATOM 815 CG1 ILE A 55 -9.950 0.260 4.999 1.00 0.00 C ATOM 816 CG2 ILE A 55 -8.717 -1.911 5.248 1.00 0.00 C ATOM 817 CD1 ILE A 55 -11.301 -0.281 5.409 1.00 0.00 C ATOM 0 H ILE A 55 -7.791 1.357 5.271 1.00 0.00 H new ATOM 0 HA ILE A 55 -7.061 -0.882 3.506 1.00 0.00 H new ATOM 0 HB ILE A 55 -9.617 -1.185 3.455 1.00 0.00 H new ATOM 0 HG12 ILE A 55 -9.432 0.631 5.884 1.00 0.00 H new ATOM 0 HG13 ILE A 55 -10.095 1.112 4.335 1.00 0.00 H new ATOM 0 HG21 ILE A 55 -9.634 -2.372 5.614 1.00 0.00 H new ATOM 0 HG22 ILE A 55 -8.122 -2.656 4.720 1.00 0.00 H new ATOM 0 HG23 ILE A 55 -8.146 -1.521 6.090 1.00 0.00 H new ATOM 0 HD11 ILE A 55 -11.875 0.506 5.899 1.00 0.00 H new ATOM 0 HD12 ILE A 55 -11.838 -0.625 4.525 1.00 0.00 H new ATOM 0 HD13 ILE A 55 -11.165 -1.114 6.099 1.00 0.00 H new ATOM 829 N PHE A 56 -7.564 0.307 1.389 1.00 0.00 N ATOM 830 CA PHE A 56 -7.809 1.000 0.130 1.00 0.00 C ATOM 831 C PHE A 56 -8.331 0.035 -0.930 1.00 0.00 C ATOM 832 O PHE A 56 -8.102 -1.174 -0.872 1.00 0.00 O ATOM 833 CB PHE A 56 -6.527 1.674 -0.363 1.00 0.00 C ATOM 834 CG PHE A 56 -5.315 0.792 -0.275 1.00 0.00 C ATOM 835 CD1 PHE A 56 -5.097 -0.204 -1.213 1.00 0.00 C ATOM 836 CD2 PHE A 56 -4.393 0.959 0.745 1.00 0.00 C ATOM 837 CE1 PHE A 56 -3.982 -1.018 -1.136 1.00 0.00 C ATOM 838 CE2 PHE A 56 -3.276 0.149 0.828 1.00 0.00 C ATOM 839 CZ PHE A 56 -3.071 -0.841 -0.113 1.00 0.00 C ATOM 0 H PHE A 56 -6.939 -0.496 1.314 1.00 0.00 H new ATOM 0 HA PHE A 56 -8.568 1.763 0.305 1.00 0.00 H new ATOM 0 HB2 PHE A 56 -6.665 1.986 -1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 56 -6.353 2.577 0.222 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -5.807 -0.346 -2.014 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -4.549 1.731 1.484 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -3.824 -1.790 -1.874 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.564 0.290 1.628 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.200 -1.476 -0.049 1.00 0.00 H new ATOM 849 N PRO A 57 -9.049 0.579 -1.923 1.00 0.00 N ATOM 850 CA PRO A 57 -9.619 -0.215 -3.016 1.00 0.00 C ATOM 851 C PRO A 57 -8.548 -0.758 -3.956 1.00 0.00 C ATOM 852 O PRO A 57 -7.774 0.003 -4.536 1.00 0.00 O ATOM 853 CB PRO A 57 -10.518 0.783 -3.749 1.00 0.00 C ATOM 854 CG PRO A 57 -9.930 2.117 -3.444 1.00 0.00 C ATOM 855 CD PRO A 57 -9.361 2.012 -2.056 1.00 0.00 C ATOM 0 HA PRO A 57 -10.148 -1.094 -2.648 1.00 0.00 H new ATOM 0 HB2 PRO A 57 -10.530 0.591 -4.822 1.00 0.00 H new ATOM 0 HB3 PRO A 57 -11.549 0.716 -3.402 1.00 0.00 H new ATOM 0 HG2 PRO A 57 -9.154 2.376 -4.165 1.00 0.00 H new ATOM 0 HG3 PRO A 57 -10.688 2.899 -3.497 1.00 0.00 H new ATOM 0 HD2 PRO A 57 -8.471 2.630 -1.939 1.00 0.00 H new ATOM 0 HD3 PRO A 57 -10.077 2.339 -1.302 1.00 0.00 H new ATOM 863 N SER A 58 -8.511 -2.079 -4.103 1.00 0.00 N ATOM 864 CA SER A 58 -7.533 -2.724 -4.971 1.00 0.00 C ATOM 865 C SER A 58 -7.527 -2.081 -6.355 1.00 0.00 C ATOM 866 O SER A 58 -6.496 -2.038 -7.027 1.00 0.00 O ATOM 867 CB SER A 58 -7.835 -4.219 -5.093 1.00 0.00 C ATOM 868 OG SER A 58 -8.992 -4.443 -5.879 1.00 0.00 O ATOM 0 H SER A 58 -9.147 -2.723 -3.632 1.00 0.00 H new ATOM 0 HA SER A 58 -6.547 -2.595 -4.525 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.983 -4.730 -5.541 1.00 0.00 H new ATOM 0 HB3 SER A 58 -7.977 -4.647 -4.101 1.00 0.00 H new ATOM 0 HG SER A 58 -9.163 -5.406 -5.943 1.00 0.00 H new ATOM 874 N ASP A 59 -8.685 -1.582 -6.773 1.00 0.00 N ATOM 875 CA ASP A 59 -8.814 -0.940 -8.076 1.00 0.00 C ATOM 876 C ASP A 59 -7.901 0.278 -8.175 1.00 0.00 C ATOM 877 O ASP A 59 -7.366 0.580 -9.241 1.00 0.00 O ATOM 878 CB ASP A 59 -10.266 -0.526 -8.322 1.00 0.00 C ATOM 879 CG ASP A 59 -11.256 -1.536 -7.777 1.00 0.00 C ATOM 880 OD1 ASP A 59 -11.186 -2.716 -8.183 1.00 0.00 O ATOM 881 OD2 ASP A 59 -12.102 -1.148 -6.945 1.00 0.00 O ATOM 0 H ASP A 59 -9.547 -1.610 -6.229 1.00 0.00 H new ATOM 0 HA ASP A 59 -8.514 -1.658 -8.839 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -10.448 0.443 -7.858 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -10.429 -0.403 -9.393 1.00 0.00 H new ATOM 886 N TYR A 60 -7.729 0.974 -7.056 1.00 0.00 N ATOM 887 CA TYR A 60 -6.884 2.161 -7.018 1.00 0.00 C ATOM 888 C TYR A 60 -5.410 1.785 -7.126 1.00 0.00 C ATOM 889 O TYR A 60 -4.580 2.590 -7.548 1.00 0.00 O ATOM 890 CB TYR A 60 -7.128 2.945 -5.726 1.00 0.00 C ATOM 891 CG TYR A 60 -8.314 3.880 -5.800 1.00 0.00 C ATOM 892 CD1 TYR A 60 -9.562 3.421 -6.204 1.00 0.00 C ATOM 893 CD2 TYR A 60 -8.186 5.223 -5.466 1.00 0.00 C ATOM 894 CE1 TYR A 60 -10.647 4.273 -6.274 1.00 0.00 C ATOM 895 CE2 TYR A 60 -9.267 6.081 -5.531 1.00 0.00 C ATOM 896 CZ TYR A 60 -10.495 5.601 -5.936 1.00 0.00 C ATOM 897 OH TYR A 60 -11.574 6.453 -6.003 1.00 0.00 O ATOM 0 H TYR A 60 -8.163 0.736 -6.164 1.00 0.00 H new ATOM 0 HA TYR A 60 -7.144 2.788 -7.871 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -7.281 2.242 -4.907 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.235 3.523 -5.487 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.686 2.381 -6.468 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -7.225 5.602 -5.150 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -11.610 3.901 -6.592 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -9.151 7.122 -5.266 1.00 0.00 H new ATOM 0 HH TYR A 60 -11.298 7.353 -5.731 1.00 0.00 H new ATOM 907 N VAL A 61 -5.091 0.553 -6.742 1.00 0.00 N ATOM 908 CA VAL A 61 -3.718 0.066 -6.797 1.00 0.00 C ATOM 909 C VAL A 61 -3.572 -1.052 -7.823 1.00 0.00 C ATOM 910 O VAL A 61 -4.562 -1.546 -8.363 1.00 0.00 O ATOM 911 CB VAL A 61 -3.249 -0.448 -5.423 1.00 0.00 C ATOM 912 CG1 VAL A 61 -3.182 0.694 -4.420 1.00 0.00 C ATOM 913 CG2 VAL A 61 -4.168 -1.553 -4.926 1.00 0.00 C ATOM 0 H VAL A 61 -5.765 -0.126 -6.389 1.00 0.00 H new ATOM 0 HA VAL A 61 -3.095 0.910 -7.093 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.247 -0.863 -5.532 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.849 0.312 -3.455 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.479 1.448 -4.774 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.170 1.141 -4.311 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.822 -1.904 -3.954 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.183 -1.167 -4.832 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.159 -2.381 -5.635 1.00 0.00 H new